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 1rvz_1_A DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N 1.243 115.795 114.554 -0.003 0.000 2.916 6 T HA 0.680 5.029 4.350 -0.001 0.000 0.305 6 T C -0.749 173.949 174.700 -0.003 0.000 1.119 6 T CA -0.549 61.549 62.100 -0.003 0.000 1.008 6 T CB 1.727 70.592 68.868 -0.004 0.000 1.129 6 T HN 0.367 nan 8.240 nan 0.000 0.480 7 I N 1.655 122.224 120.570 -0.002 0.000 2.499 7 I HA 0.608 4.778 4.170 -0.001 0.000 0.288 7 I C -1.053 175.062 176.117 -0.003 0.000 1.048 7 I CA -0.466 60.832 61.300 -0.002 0.000 1.062 7 I CB 0.588 38.587 38.000 -0.000 0.000 1.238 7 I HN 0.713 nan 8.210 nan 0.000 0.426 8 C N 6.823 126.120 119.300 -0.006 0.000 2.454 8 C HA 0.630 5.089 4.460 -0.001 0.000 0.336 8 C C -0.270 174.718 174.990 -0.004 0.000 1.189 8 C CA -0.629 58.384 59.018 -0.007 0.000 1.877 8 C CB 1.242 28.971 27.740 -0.018 0.000 2.348 8 C HN 0.515 nan 8.230 nan 0.000 0.508 9 I N 2.253 122.824 120.570 0.003 0.000 2.354 9 I HA 0.705 4.874 4.170 -0.001 0.000 0.292 9 I C 0.698 176.823 176.117 0.014 0.000 0.989 9 I CA 0.689 61.999 61.300 0.016 0.000 1.188 9 I CB 1.064 39.082 38.000 0.031 0.000 1.342 9 I HN 0.910 nan 8.210 nan 0.000 0.457 10 G N 4.691 113.495 108.800 0.007 0.000 2.788 10 G HA2 0.679 4.638 3.960 -0.001 0.000 0.293 10 G HA3 0.679 4.638 3.960 -0.001 0.000 0.293 10 G C -1.826 173.096 174.900 0.037 0.000 1.392 10 G CA -0.545 44.521 45.100 -0.057 0.000 0.810 10 G HN 0.409 nan 8.290 nan 0.000 0.508 11 Y N -1.850 118.469 120.300 0.032 0.000 2.562 11 Y HA 0.762 5.311 4.550 -0.002 0.000 0.343 11 Y C 0.039 175.989 175.900 0.083 0.000 1.025 11 Y CA -1.608 56.523 58.100 0.052 0.000 1.082 11 Y CB 0.901 39.383 38.460 0.037 0.000 1.264 11 Y HN 0.759 nan 8.280 nan 0.000 0.478 12 H N 1.249 120.433 119.070 0.189 0.000 2.790 12 H HA 0.608 5.162 4.556 -0.003 0.000 0.358 12 H C -0.929 174.504 175.328 0.174 0.000 1.103 12 H CA 0.389 56.512 56.048 0.126 0.000 1.426 12 H CB 0.618 30.445 29.762 0.107 0.000 1.424 12 H HN 1.041 nan 8.280 nan 0.000 0.599 13 A N 3.959 126.426 122.820 -0.588 0.000 2.594 13 A HA 0.607 4.927 4.320 -0.001 0.000 0.291 13 A C -1.049 176.213 177.584 -0.537 0.000 1.105 13 A CA -0.285 51.498 52.037 -0.424 0.000 0.694 13 A CB 1.545 20.457 19.000 -0.147 0.000 1.291 13 A HN 1.050 nan 8.150 nan 0.000 0.410 14 N N -1.270 117.273 118.700 -0.262 0.000 3.517 14 N HA 0.213 4.953 4.740 -0.001 0.000 0.329 14 N C -0.383 175.088 175.510 -0.066 0.000 1.569 14 N CA -0.038 52.933 53.050 -0.130 0.000 0.852 14 N CB -0.104 38.338 38.487 -0.075 0.000 1.955 14 N HN 0.441 nan 8.380 nan 0.000 0.555 15 N N -1.390 117.287 118.700 -0.040 0.000 2.353 15 N HA 0.130 4.869 4.740 -0.001 0.000 0.185 15 N C -0.149 175.341 175.510 -0.033 0.000 1.098 15 N CA -0.068 52.964 53.050 -0.030 0.000 0.872 15 N CB 0.032 38.507 38.487 -0.019 0.000 0.970 15 N HN 0.511 nan 8.380 nan 0.000 0.467 16 S N 0.099 115.771 115.700 -0.047 0.000 2.573 16 S HA -0.022 4.447 4.470 -0.001 0.000 0.297 16 S C 1.051 175.633 174.600 -0.031 0.000 1.280 16 S CA 0.575 58.745 58.200 -0.050 0.000 1.061 16 S CB 0.152 63.307 63.200 -0.074 0.000 0.812 16 S HN 0.564 nan 8.310 nan 0.000 0.500 17 T N 0.744 115.282 114.554 -0.025 0.000 3.044 17 T HA 0.235 4.584 4.350 -0.001 0.000 0.260 17 T C -0.114 174.579 174.700 -0.013 0.000 1.019 17 T CA -0.544 61.546 62.100 -0.017 0.000 0.921 17 T CB -0.152 68.707 68.868 -0.015 0.000 1.053 17 T HN 0.519 nan 8.240 nan 0.000 0.533 18 D N 3.853 124.245 120.400 -0.014 0.000 2.478 18 D HA 0.267 4.906 4.640 -0.001 0.000 0.234 18 D C 0.569 176.868 176.300 -0.002 0.000 1.154 18 D CA 0.874 54.870 54.000 -0.007 0.000 0.874 18 D CB 0.963 41.760 40.800 -0.005 0.000 1.198 18 D HN 0.583 nan 8.370 nan 0.000 0.455 19 T N -2.169 112.384 114.554 -0.002 0.000 2.906 19 T HA 0.706 5.055 4.350 -0.001 0.000 0.295 19 T C -0.225 174.473 174.700 -0.002 0.000 1.061 19 T CA -0.925 61.174 62.100 -0.002 0.000 1.000 19 T CB 1.483 70.347 68.868 -0.006 0.000 1.103 19 T HN 0.275 nan 8.240 nan 0.000 0.486 20 V N -1.595 118.317 119.914 -0.003 0.000 3.159 20 V HA 0.782 4.901 4.120 -0.001 0.000 0.308 20 V C -1.630 174.458 176.094 -0.010 0.000 1.190 20 V CA -1.075 61.221 62.300 -0.005 0.000 1.037 20 V CB 2.233 34.056 31.823 0.000 0.000 1.060 20 V HN 0.960 nan 8.190 nan 0.000 0.437 21 D N 1.421 121.812 120.400 -0.015 0.000 2.228 21 D HA 0.772 5.411 4.640 -0.001 0.000 0.247 21 D C -0.025 176.265 176.300 -0.017 0.000 0.995 21 D CA 0.152 54.142 54.000 -0.017 0.000 0.903 21 D CB 2.333 43.120 40.800 -0.022 0.000 1.205 21 D HN 1.102 nan 8.370 nan 0.000 0.459 22 T N -3.419 111.126 114.554 -0.016 0.000 2.742 22 T HA 0.348 4.698 4.350 -0.001 0.000 0.282 22 T C 1.072 175.762 174.700 -0.017 0.000 1.025 22 T CA -0.626 61.464 62.100 -0.016 0.000 1.020 22 T CB 0.507 69.366 68.868 -0.015 0.000 1.317 22 T HN -0.026 nan 8.240 nan 0.000 0.538 23 V N 0.636 120.540 119.914 -0.016 0.000 2.453 23 V HA 0.031 4.150 4.120 -0.001 0.000 0.247 23 V C 2.368 178.453 176.094 -0.014 0.000 1.048 23 V CA 1.360 63.651 62.300 -0.016 0.000 1.049 23 V CB -1.036 30.778 31.823 -0.014 0.000 0.672 23 V HN 0.698 nan 8.190 nan 0.000 0.457 24 L N -0.869 120.346 121.223 -0.014 0.000 2.416 24 L HA 0.272 4.611 4.340 -0.001 0.000 0.216 24 L C 0.960 177.822 176.870 -0.012 0.000 1.098 24 L CA 0.580 55.412 54.840 -0.013 0.000 0.840 24 L CB 0.224 42.276 42.059 -0.013 0.000 0.981 24 L HN 0.358 nan 8.230 nan 0.000 0.462 25 E N 0.399 120.591 120.200 -0.013 0.000 2.321 25 E HA 0.330 4.679 4.350 -0.001 0.000 0.278 25 E C -1.192 175.400 176.600 -0.013 0.000 0.902 25 E CA -0.624 55.769 56.400 -0.012 0.000 0.758 25 E CB 1.904 31.597 29.700 -0.012 0.000 1.213 25 E HN -0.037 nan 8.360 nan 0.000 0.426 26 K N 2.162 122.555 120.400 -0.012 0.000 2.106 26 K HA 0.370 4.689 4.320 -0.001 0.000 0.246 26 K C -0.327 176.266 176.600 -0.011 0.000 0.987 26 K CA -0.852 55.427 56.287 -0.013 0.000 0.904 26 K CB 0.613 33.105 32.500 -0.014 0.000 1.071 26 K HN 0.528 nan 8.250 nan 0.000 0.453 27 N N 0.430 119.124 118.700 -0.011 0.000 2.650 27 N HA -0.170 4.569 4.740 -0.001 0.000 0.272 27 N C -1.182 174.324 175.510 -0.007 0.000 1.058 27 N CA 0.390 53.435 53.050 -0.009 0.000 0.765 27 N CB -0.902 37.580 38.487 -0.009 0.000 0.902 27 N HN 0.186 nan 8.380 nan 0.000 0.551 28 V N 1.625 121.535 119.914 -0.007 0.000 2.364 28 V HA 0.132 4.251 4.120 -0.001 0.000 0.272 28 V C 0.907 177.000 176.094 -0.002 0.000 1.036 28 V CA -0.412 61.884 62.300 -0.006 0.000 0.880 28 V CB 1.641 33.459 31.823 -0.008 0.000 0.991 28 V HN 0.251 nan 8.190 nan 0.000 0.460 29 T N 5.783 120.336 114.554 -0.001 0.000 2.853 29 T HA 0.371 4.720 4.350 -0.001 0.000 0.298 29 T C 0.070 174.775 174.700 0.008 0.000 0.978 29 T CA -0.031 62.070 62.100 0.002 0.000 1.152 29 T CB 0.779 69.647 68.868 -0.000 0.000 0.914 29 T HN 0.702 nan 8.240 nan 0.000 0.539 30 V N 0.964 120.887 119.914 0.016 0.000 3.046 30 V HA 0.694 4.813 4.120 -0.001 0.000 0.316 30 V C 1.178 177.304 176.094 0.053 0.000 1.104 30 V CA -0.429 61.893 62.300 0.037 0.000 1.006 30 V CB 1.410 33.259 31.823 0.044 0.000 1.058 30 V HN 0.834 nan 8.190 nan 0.000 0.440 31 T N -1.051 113.575 114.554 0.120 0.000 2.852 31 T HA 0.133 4.482 4.350 -0.001 0.000 0.256 31 T C 0.501 175.266 174.700 0.108 0.000 1.038 31 T CA 1.228 63.431 62.100 0.171 0.000 1.141 31 T CB -0.447 68.653 68.868 0.387 0.000 0.869 31 T HN 0.859 nan 8.240 nan 0.000 0.439 32 H N 0.779 119.884 119.070 0.058 0.000 2.679 32 H HA 0.762 5.318 4.556 0.000 0.000 0.360 32 H C -0.485 174.862 175.328 0.030 0.000 1.105 32 H CA -0.714 55.364 56.048 0.049 0.000 1.196 32 H CB 2.073 31.869 29.762 0.057 0.000 1.636 32 H HN 0.489 nan 8.280 nan 0.000 0.531 33 S N 0.972 116.745 115.700 0.121 0.000 2.625 33 S HA 0.797 5.266 4.470 -0.001 0.000 0.271 33 S C -1.497 173.138 174.600 0.058 0.000 1.161 33 S CA -0.825 57.420 58.200 0.075 0.000 0.820 33 S CB 1.474 64.701 63.200 0.046 0.000 1.137 33 S HN 0.332 nan 8.310 nan 0.000 0.470 34 V N 1.759 121.701 119.914 0.046 0.000 2.638 34 V HA 0.508 4.627 4.120 -0.001 0.000 0.306 34 V C -0.259 175.858 176.094 0.038 0.000 1.052 34 V CA -0.819 61.505 62.300 0.041 0.000 0.885 34 V CB 1.604 33.452 31.823 0.042 0.000 0.999 34 V HN 1.007 nan 8.190 nan 0.000 0.424 35 N N 3.334 122.055 118.700 0.035 0.000 2.499 35 N HA 0.428 5.167 4.740 -0.001 0.000 0.281 35 N C 0.138 175.682 175.510 0.057 0.000 1.098 35 N CA -0.528 52.544 53.050 0.038 0.000 0.979 35 N CB 1.175 39.680 38.487 0.029 0.000 1.121 35 N HN 0.684 nan 8.380 nan 0.000 0.466 36 L N 2.734 124.007 121.223 0.083 0.000 2.858 36 L HA 0.259 4.599 4.340 -0.001 0.000 0.251 36 L C -0.230 176.758 176.870 0.196 0.000 1.149 36 L CA -0.150 54.776 54.840 0.145 0.000 0.955 36 L CB 0.397 42.591 42.059 0.225 0.000 1.289 36 L HN 0.494 nan 8.230 nan 0.000 0.542 37 L N 1.359 122.654 121.223 0.120 0.000 2.277 37 L HA 0.373 4.712 4.340 -0.001 0.000 0.284 37 L C 0.045 176.962 176.870 0.078 0.000 1.028 37 L CA -0.289 54.614 54.840 0.106 0.000 0.835 37 L CB 0.928 43.006 42.059 0.032 0.000 1.215 37 L HN -0.093 nan 8.230 nan 0.000 0.425 38 E N 2.244 122.500 120.200 0.092 0.000 2.257 38 E HA 0.184 4.533 4.350 -0.001 0.000 0.278 38 E C -0.307 176.344 176.600 0.085 0.000 1.049 38 E CA 0.178 56.623 56.400 0.077 0.000 0.876 38 E CB 0.774 30.520 29.700 0.077 0.000 1.035 38 E HN 0.646 nan 8.360 nan 0.000 0.419 39 D N 1.182 121.623 120.400 0.070 0.000 2.540 39 D HA 0.164 4.803 4.640 -0.001 0.000 0.229 39 D C -0.629 175.715 176.300 0.074 0.000 1.250 39 D CA -0.414 53.634 54.000 0.081 0.000 0.817 39 D CB 0.311 41.141 40.800 0.051 0.000 1.060 39 D HN 0.105 nan 8.370 nan 0.000 0.508 40 S N -0.310 115.426 115.700 0.059 0.000 2.566 40 S HA 0.759 5.228 4.470 -0.001 0.000 0.298 40 S C -0.889 173.742 174.600 0.053 0.000 1.083 40 S CA -0.803 57.389 58.200 -0.013 0.000 0.978 40 S CB 1.279 64.457 63.200 -0.036 0.000 1.073 40 S HN 0.614 nan 8.310 nan 0.000 0.491 41 H N -1.128 117.947 119.070 0.009 0.000 2.967 41 H HA 0.543 5.100 4.556 0.000 0.000 0.318 41 H C -1.316 174.005 175.328 -0.012 0.000 1.375 41 H CA -1.107 54.942 56.048 0.001 0.000 1.132 41 H CB 0.435 30.200 29.762 0.006 0.000 1.848 41 H HN 0.497 nan 8.280 nan 0.000 0.524 45 K N -0.057 120.371 120.400 0.047 0.000 2.443 45 K HA 0.714 5.034 4.320 -0.001 0.000 0.251 45 K C -1.298 175.350 176.600 0.079 0.000 0.972 45 K CA -1.137 55.175 56.287 0.043 0.000 0.833 45 K CB 2.629 35.081 32.500 -0.079 0.000 1.317 45 K HN 0.009 nan 8.250 nan 0.000 0.441 46 L N 1.784 123.087 121.223 0.133 0.000 2.275 46 L HA 0.368 4.707 4.340 -0.001 0.000 0.288 46 L C -0.797 176.169 176.870 0.160 0.000 1.046 46 L CA -0.185 54.740 54.840 0.141 0.000 0.805 46 L CB 0.790 42.923 42.059 0.124 0.000 1.193 46 L HN 0.757 nan 8.230 nan 0.000 0.426 47 c N 2.879 121.586 118.600 0.178 0.000 2.822 47 c HA 0.621 5.190 4.570 -0.001 0.000 0.341 47 c C 1.289 175.496 174.090 0.195 0.000 1.301 47 c CA -0.985 55.434 56.329 0.151 0.000 1.706 47 c CB 2.137 44.708 42.510 0.100 0.000 2.178 47 c HN 0.828 nan 8.230 nan 0.000 0.481 48 R N 0.494 121.071 120.500 0.129 0.000 2.244 48 R HA 0.120 4.459 4.340 -0.001 0.000 0.111 48 R C 0.468 176.859 176.300 0.152 0.000 0.601 48 R CA -0.264 55.911 56.100 0.124 0.000 1.800 48 R CB -0.172 30.169 30.300 0.068 0.000 0.620 48 R HN 0.558 nan 8.270 nan 0.000 0.671 49 K N 1.311 121.742 120.400 0.052 0.000 3.766 49 K HA -0.233 4.086 4.320 -0.001 0.000 0.198 49 K C 0.657 177.277 176.600 0.033 0.000 0.358 49 K CA 0.789 57.097 56.287 0.035 0.000 0.775 49 K CB -1.288 31.229 32.500 0.029 0.000 0.807 49 K HN 0.853 nan 8.250 nan 0.000 0.383 50 G N 0.314 109.136 108.800 0.036 0.000 2.267 50 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.257 50 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.257 50 G C 0.257 175.172 174.900 0.026 0.000 0.998 50 G CA 0.089 45.206 45.100 0.028 0.000 0.620 50 G HN 0.434 nan 8.290 nan 0.000 0.529 51 I N 1.962 122.553 120.570 0.034 0.000 2.321 51 I HA 0.592 4.761 4.170 -0.001 0.000 0.291 51 I C 0.930 177.067 176.117 0.032 0.000 0.998 51 I CA -0.441 60.873 61.300 0.023 0.000 1.227 51 I CB 1.605 39.611 38.000 0.010 0.000 1.368 51 I HN 0.299 nan 8.210 nan 0.000 0.466 52 A N 9.541 132.362 122.820 0.000 0.000 2.386 52 A HA 0.523 4.843 4.320 -0.001 0.000 0.248 52 A C -2.320 175.189 177.584 -0.126 0.000 1.082 52 A CA -1.039 50.972 52.037 -0.044 0.000 0.789 52 A CB -0.211 18.760 19.000 -0.047 0.000 1.025 52 A HN 0.458 nan 8.150 nan 0.000 0.490 53 P HA 0.304 nan 4.420 nan 0.000 0.279 53 P C -0.853 176.207 177.300 -0.399 0.000 1.252 53 P CA -0.498 62.212 63.100 -0.649 0.000 0.811 53 P CB 0.933 31.706 31.700 -1.545 0.000 1.035 54 L N 2.054 123.014 121.223 -0.439 0.000 2.278 54 L HA 0.235 4.574 4.340 -0.001 0.000 0.287 54 L C -0.006 176.537 176.870 -0.545 0.000 1.072 54 L CA 0.271 54.784 54.840 -0.544 0.000 0.819 54 L CB -0.095 41.349 42.059 -1.025 0.000 1.176 54 L HN 0.241 nan 8.230 nan 0.000 0.435 55 Q N 5.708 125.258 119.800 -0.415 0.000 2.390 55 Q HA 0.262 4.601 4.340 -0.001 0.000 0.249 55 Q C 0.662 176.454 176.000 -0.348 0.000 0.996 55 Q CA -0.245 55.358 55.803 -0.332 0.000 0.899 55 Q CB 1.407 30.008 28.738 -0.228 0.000 1.216 55 Q HN 0.792 nan 8.270 nan 0.000 0.465 56 L N 1.670 122.672 121.223 -0.368 0.000 2.376 56 L HA -0.029 4.310 4.340 -0.001 0.000 0.219 56 L C 1.398 178.150 176.870 -0.196 0.000 1.133 56 L CA 0.694 55.334 54.840 -0.334 0.000 0.816 56 L CB -0.771 41.094 42.059 -0.323 0.000 0.933 56 L HN 1.013 nan 8.230 nan 0.000 0.449 57 G N 1.970 110.672 108.800 -0.163 0.000 2.634 57 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.318 57 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.318 57 G C 0.991 175.843 174.900 -0.080 0.000 1.207 57 G CA 0.690 45.725 45.100 -0.108 0.000 0.987 57 G HN 0.376 nan 8.290 nan 0.000 0.547 58 K N 1.207 121.571 120.400 -0.059 0.000 2.487 58 K HA 0.239 4.559 4.320 -0.001 0.000 0.192 58 K C 0.758 177.338 176.600 -0.034 0.000 1.027 58 K CA 1.030 57.294 56.287 -0.039 0.000 1.054 58 K CB -0.791 31.694 32.500 -0.024 0.000 0.824 58 K HN 0.543 nan 8.250 nan 0.000 0.510 59 c N 2.222 120.793 118.600 -0.048 0.000 2.349 59 c HA 0.480 5.050 4.570 -0.001 0.000 0.361 59 c C 0.211 174.279 174.090 -0.038 0.000 1.189 59 c CA -0.813 55.499 56.329 -0.029 0.000 2.155 59 c CB 1.094 43.595 42.510 -0.015 0.000 2.336 59 c HN 0.717 nan 8.230 nan 0.000 0.540 60 N N -0.024 118.676 118.700 -0.000 0.000 2.653 60 N HA 0.445 5.185 4.740 -0.001 0.000 0.294 60 N C 0.622 176.181 175.510 0.083 0.000 1.305 60 N CA -0.816 52.242 53.050 0.013 0.000 0.827 60 N CB 0.182 38.685 38.487 0.026 0.000 1.415 60 N HN 0.327 nan 8.380 nan 0.000 0.546 61 I N -0.262 120.376 120.570 0.114 0.000 2.145 61 I HA -0.311 3.858 4.170 -0.001 0.000 0.244 61 I C 2.227 178.440 176.117 0.159 0.000 1.075 61 I CA 2.051 63.467 61.300 0.194 0.000 1.332 61 I CB -1.919 36.099 38.000 0.029 0.000 1.033 61 I HN 0.790 nan 8.210 nan 0.000 0.410 62 A N 0.953 123.845 122.820 0.120 0.000 1.883 62 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 62 A C 2.547 180.148 177.584 0.028 0.000 1.186 62 A CA 2.080 54.119 52.037 0.003 0.000 0.624 62 A CB -1.395 17.444 19.000 -0.268 0.000 0.822 62 A HN 0.444 nan 8.150 nan 0.000 0.444 63 G N -1.520 107.309 108.800 0.048 0.000 2.421 63 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.216 63 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.216 63 G C 1.377 176.361 174.900 0.140 0.000 1.171 63 G CA 1.213 46.361 45.100 0.079 0.000 0.775 63 G HN 0.710 nan 8.290 nan 0.000 0.543 64 W N 1.435 122.701 121.300 -0.057 0.000 2.354 64 W HA 0.007 4.667 4.660 -0.001 0.000 0.315 64 W C 2.257 178.758 176.519 -0.030 0.000 1.206 64 W CA 1.345 58.654 57.345 -0.060 0.000 1.290 64 W CB -0.667 28.719 29.460 -0.123 0.000 1.152 64 W HN 0.129 nan 8.180 nan 0.000 0.489 65 L N 0.211 121.248 121.223 -0.310 0.000 2.093 65 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 65 L C 2.469 179.254 176.870 -0.141 0.000 1.085 65 L CA 1.016 55.554 54.840 -0.505 0.000 0.755 65 L CB -0.871 40.869 42.059 -0.533 0.000 0.904 65 L HN 0.050 nan 8.230 nan 0.000 0.435 66 L N -0.419 120.726 121.223 -0.130 0.000 2.313 66 L HA 0.093 4.433 4.340 -0.001 0.000 0.214 66 L C 1.234 178.057 176.870 -0.080 0.000 1.119 66 L CA 0.649 55.336 54.840 -0.254 0.000 0.809 66 L CB -0.430 41.232 42.059 -0.662 0.000 0.933 66 L HN 0.482 nan 8.230 nan 0.000 0.449 67 G N 1.107 109.927 108.800 0.034 0.000 2.255 67 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.239 67 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.239 67 G C -0.025 174.952 174.900 0.128 0.000 1.083 67 G CA -0.153 44.992 45.100 0.075 0.000 0.826 67 G HN 0.337 nan 8.290 nan 0.000 0.493 68 N N 0.571 119.369 118.700 0.164 0.000 2.359 68 N HA 0.127 4.867 4.740 -0.001 0.000 0.261 68 N C -0.304 175.189 175.510 -0.029 0.000 1.267 68 N CA -0.925 52.174 53.050 0.081 0.000 0.864 68 N CB 1.014 39.549 38.487 0.080 0.000 1.063 68 N HN 0.108 nan 8.380 nan 0.000 0.474 69 P HA -0.150 nan 4.420 nan 0.000 0.217 69 P C 0.412 177.588 177.300 -0.208 0.000 1.148 69 P CA 1.255 64.230 63.100 -0.209 0.000 0.834 69 P CB 0.271 31.872 31.700 -0.166 0.000 0.783 70 E N -1.785 118.386 120.200 -0.049 0.000 2.511 70 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 70 E C 0.535 177.137 176.600 0.003 0.000 1.066 70 E CA 0.493 56.904 56.400 0.018 0.000 0.871 70 E CB -0.626 29.097 29.700 0.039 0.000 0.863 70 E HN 0.327 nan 8.360 nan 0.000 0.520 71 c N 0.854 119.448 118.600 -0.012 0.000 2.742 71 c HA 0.231 4.800 4.570 -0.001 0.000 0.283 71 c C 1.430 175.528 174.090 0.014 0.000 1.451 71 c CA -0.966 55.372 56.329 0.015 0.000 1.785 71 c CB -0.411 42.138 42.510 0.065 0.000 2.664 71 c HN 0.184 nan 8.230 nan 0.000 0.544 72 D N 2.969 123.349 120.400 -0.034 0.000 2.149 72 D HA -0.089 4.550 4.640 -0.001 0.000 0.198 72 D C -0.570 175.734 176.300 0.005 0.000 0.990 72 D CA 1.573 55.551 54.000 -0.036 0.000 0.839 72 D CB -1.091 39.656 40.800 -0.088 0.000 0.948 72 D HN 0.317 nan 8.370 nan 0.000 0.460 73 P HA -0.066 nan 4.420 nan 0.000 0.223 73 P C 1.285 178.588 177.300 0.004 0.000 1.144 73 P CA 0.768 63.870 63.100 0.003 0.000 0.783 73 P CB -0.017 31.677 31.700 -0.011 0.000 0.771 74 L N -2.377 118.859 121.223 0.022 0.000 2.416 74 L HA 0.036 4.375 4.340 -0.001 0.000 0.216 74 L C 2.173 179.150 176.870 0.178 0.000 1.098 74 L CA 0.213 55.078 54.840 0.040 0.000 0.840 74 L CB -0.712 41.347 42.059 -0.001 0.000 0.981 74 L HN -0.069 nan 8.230 nan 0.000 0.462 75 L N 1.072 122.390 121.223 0.158 0.000 2.064 75 L HA -0.208 4.132 4.340 -0.001 0.000 0.216 75 L C 0.093 177.079 176.870 0.194 0.000 1.077 75 L CA 1.732 56.669 54.840 0.163 0.000 0.766 75 L CB -1.800 40.282 42.059 0.040 0.000 0.890 75 L HN 0.347 nan 8.230 nan 0.000 0.435 76 P HA 0.014 nan 4.420 nan 0.000 0.231 76 P C 0.438 177.855 177.300 0.194 0.000 1.168 76 P CA 0.457 63.647 63.100 0.151 0.000 0.779 76 P CB 0.138 31.893 31.700 0.092 0.000 0.844 77 V N 2.250 122.285 119.914 0.201 0.000 2.493 77 V HA 0.026 4.145 4.120 -0.001 0.000 0.292 77 V C 1.782 178.076 176.094 0.334 0.000 1.016 77 V CA 0.603 63.021 62.300 0.197 0.000 1.097 77 V CB 0.089 31.963 31.823 0.085 0.000 0.947 77 V HN 0.104 nan 8.190 nan 0.000 0.479 78 R N 2.302 122.964 120.500 0.271 0.000 2.373 78 R HA 0.212 4.551 4.340 -0.001 0.000 0.221 78 R C 0.343 176.685 176.300 0.069 0.000 0.893 78 R CA 0.481 56.744 56.100 0.272 0.000 1.049 78 R CB 0.834 31.273 30.300 0.232 0.000 1.119 78 R HN 0.800 nan 8.270 nan 0.000 0.535 79 S N -0.521 115.220 115.700 0.068 0.000 2.550 79 S HA 0.617 5.086 4.470 -0.001 0.000 0.270 79 S C -1.578 173.014 174.600 -0.014 0.000 1.145 79 S CA -1.069 56.960 58.200 -0.286 0.000 0.852 79 S CB 1.477 64.530 63.200 -0.245 0.000 1.119 79 S HN 0.341 nan 8.310 nan 0.000 0.465 80 W N -0.124 121.085 121.300 -0.151 0.000 3.005 80 W HA 0.689 5.348 4.660 -0.002 0.000 0.343 80 W C 0.405 176.859 176.519 -0.110 0.000 1.243 80 W CA -0.313 56.929 57.345 -0.171 0.000 1.186 80 W CB 0.453 29.757 29.460 -0.260 0.000 1.453 80 W HN 0.768 nan 8.180 nan 0.000 0.575 81 S N -0.432 115.323 115.700 0.092 0.000 2.483 81 S HA 0.328 4.797 4.470 -0.001 0.000 0.221 81 S C -0.101 174.713 174.600 0.357 0.000 1.030 81 S CA 0.940 59.229 58.200 0.149 0.000 0.925 81 S CB -0.396 62.935 63.200 0.219 0.000 0.795 81 S HN 0.932 nan 8.310 nan 0.000 0.511 82 Y N -1.319 119.117 120.300 0.227 0.000 2.677 82 Y HA 0.723 5.272 4.550 -0.002 0.000 0.334 82 Y C -1.533 174.405 175.900 0.063 0.000 1.196 82 Y CA -1.804 56.395 58.100 0.165 0.000 1.059 82 Y CB 0.650 39.136 38.460 0.043 0.000 1.315 82 Y HN -0.044 nan 8.280 nan 0.000 0.455 83 I N 2.628 123.206 120.570 0.014 0.000 2.412 83 I HA 0.591 4.760 4.170 -0.001 0.000 0.296 83 I C -0.994 175.024 176.117 -0.166 0.000 0.987 83 I CA -1.364 59.757 61.300 -0.297 0.000 1.180 83 I CB 1.917 39.693 38.000 -0.373 0.000 1.340 83 I HN 0.462 nan 8.210 nan 0.000 0.455 84 V N 5.667 125.420 119.914 -0.268 0.000 2.444 84 V HA 0.349 4.468 4.120 -0.001 0.000 0.294 84 V C -0.235 175.752 176.094 -0.179 0.000 1.022 84 V CA -0.634 61.572 62.300 -0.156 0.000 0.850 84 V CB 1.655 33.397 31.823 -0.136 0.000 0.992 84 V HN 0.712 nan 8.190 nan 0.000 0.426 85 E N 2.039 122.165 120.200 -0.124 0.000 2.212 85 E HA 0.689 5.039 4.350 -0.001 0.000 0.270 85 E C -0.323 176.230 176.600 -0.079 0.000 0.956 85 E CA -0.527 55.807 56.400 -0.110 0.000 0.825 85 E CB 2.369 32.016 29.700 -0.088 0.000 1.167 85 E HN 0.821 nan 8.360 nan 0.000 0.400 86 T N -1.641 112.872 114.554 -0.068 0.000 2.942 86 T HA 0.341 4.691 4.350 -0.001 0.000 0.289 86 T C -2.231 172.447 174.700 -0.037 0.000 1.044 86 T CA -2.109 59.961 62.100 -0.051 0.000 1.023 86 T CB 1.585 70.423 68.868 -0.050 0.000 1.123 86 T HN 0.049 nan 8.240 nan 0.000 0.512 87 P HA -0.005 nan 4.420 nan 0.000 0.219 87 P C 0.341 177.630 177.300 -0.018 0.000 1.146 87 P CA 0.936 64.025 63.100 -0.019 0.000 0.808 87 P CB -0.183 31.509 31.700 -0.013 0.000 0.779 88 N N -1.630 117.057 118.700 -0.022 0.000 2.378 88 N HA 0.078 4.817 4.740 -0.001 0.000 0.243 88 N C -0.479 175.016 175.510 -0.025 0.000 1.137 88 N CA 0.089 53.127 53.050 -0.020 0.000 0.862 88 N CB -0.230 38.246 38.487 -0.019 0.000 1.116 88 N HN -0.131 nan 8.380 nan 0.000 0.499 89 S N 0.859 116.542 115.700 -0.028 0.000 4.087 89 S HA 0.024 4.493 4.470 -0.001 0.000 0.213 89 S C 1.128 175.716 174.600 -0.021 0.000 1.415 89 S CA -0.461 57.720 58.200 -0.032 0.000 0.893 89 S CB -0.136 63.039 63.200 -0.042 0.000 1.529 89 S HN 0.484 nan 8.310 nan 0.000 0.457 90 E N 1.401 121.591 120.200 -0.017 0.000 2.140 90 E HA -0.006 4.343 4.350 -0.001 0.000 0.191 90 E C -0.089 176.504 176.600 -0.012 0.000 0.973 90 E CA 0.151 56.543 56.400 -0.013 0.000 0.829 90 E CB -0.364 29.330 29.700 -0.010 0.000 0.781 90 E HN 0.500 nan 8.360 nan 0.000 0.466 91 N N 1.775 120.470 118.700 -0.007 0.000 2.429 91 N HA 0.030 4.769 4.740 -0.001 0.000 0.298 91 N C 0.061 175.573 175.510 0.004 0.000 1.256 91 N CA -0.178 52.873 53.050 0.001 0.000 1.090 91 N CB 0.637 39.127 38.487 0.006 0.000 1.477 91 N HN 0.320 nan 8.380 nan 0.000 0.491 92 G N 1.797 110.592 108.800 -0.009 0.000 3.198 92 G HA2 0.284 4.244 3.960 -0.001 0.000 0.203 92 G HA3 0.284 4.244 3.960 -0.001 0.000 0.203 92 G C 0.320 175.217 174.900 -0.006 0.000 1.950 92 G CA -0.523 44.558 45.100 -0.033 0.000 0.798 92 G HN 0.451 nan 8.290 nan 0.000 0.720 93 I N 0.065 120.610 120.570 -0.042 0.000 2.638 93 I HA 0.307 4.476 4.170 -0.001 0.000 0.286 93 I C 1.144 177.326 176.117 0.108 0.000 1.088 93 I CA -0.866 60.442 61.300 0.014 0.000 1.397 93 I CB 1.421 39.366 38.000 -0.091 0.000 1.414 93 I HN 0.398 nan 8.210 nan 0.000 0.566 94 c N 2.570 121.275 118.600 0.175 0.000 2.700 94 c HA 0.267 4.836 4.570 -0.001 0.000 0.297 94 c C 0.775 174.943 174.090 0.131 0.000 1.293 94 c CA -0.415 55.950 56.329 0.060 0.000 1.756 94 c CB -1.330 41.130 42.510 -0.084 0.000 2.210 94 c HN 0.791 nan 8.230 nan 0.000 0.553 95 Y N 4.843 125.247 120.300 0.175 0.000 2.341 95 Y HA 0.474 5.024 4.550 -0.001 0.000 0.340 95 Y C -2.041 174.008 175.900 0.250 0.000 0.997 95 Y CA -2.626 55.604 58.100 0.217 0.000 1.149 95 Y CB 0.833 39.461 38.460 0.279 0.000 1.171 95 Y HN 0.140 nan 8.280 nan 0.000 0.494 96 P HA 0.241 nan 4.420 nan 0.000 0.266 96 P C -0.063 177.369 177.300 0.220 0.000 1.193 96 P CA 0.663 63.822 63.100 0.099 0.000 0.770 96 P CB 1.126 32.806 31.700 -0.033 0.000 0.836 97 G N 1.534 110.442 108.800 0.179 0.000 2.343 97 G HA2 0.146 4.105 3.960 -0.001 0.000 0.289 97 G HA3 0.146 4.105 3.960 -0.001 0.000 0.289 97 G C -2.148 172.825 174.900 0.123 0.000 1.295 97 G CA -0.644 44.534 45.100 0.131 0.000 0.869 97 G HN 0.455 nan 8.290 nan 0.000 0.522 98 D N -0.101 120.334 120.400 0.057 0.000 2.256 98 D HA 0.427 5.066 4.640 -0.001 0.000 0.246 98 D C -1.152 175.201 176.300 0.087 0.000 1.042 98 D CA -0.115 53.925 54.000 0.066 0.000 0.841 98 D CB 2.386 43.198 40.800 0.019 0.000 1.223 98 D HN 0.246 nan 8.370 nan 0.000 0.470 99 F N 2.848 122.795 119.950 -0.006 0.000 2.334 99 F HA 0.245 4.771 4.527 -0.001 0.000 0.365 99 F C 0.132 175.939 175.800 0.010 0.000 1.124 99 F CA -1.010 56.980 58.000 -0.015 0.000 1.166 99 F CB 0.255 39.141 39.000 -0.189 0.000 1.355 99 F HN 0.163 nan 8.300 nan 0.000 0.532 100 I N 5.968 126.621 120.570 0.138 0.000 2.683 100 I HA -0.095 4.074 4.170 -0.001 0.000 0.286 100 I C 0.569 176.961 176.117 0.458 0.000 1.175 100 I CA 0.404 61.800 61.300 0.160 0.000 1.429 100 I CB -0.017 37.923 38.000 -0.100 0.000 1.371 100 I HN 0.580 nan 8.210 nan 0.000 0.569 101 D N 4.099 124.725 120.400 0.376 0.000 2.751 101 D HA -0.311 4.329 4.640 -0.001 0.000 0.233 101 D C 0.925 177.531 176.300 0.509 0.000 1.149 101 D CA 0.679 54.939 54.000 0.434 0.000 0.682 101 D CB -1.094 39.966 40.800 0.435 0.000 1.068 101 D HN 0.686 nan 8.370 nan 0.000 0.429 102 Y N 0.870 121.276 120.300 0.176 0.000 2.181 102 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 102 Y C 2.024 177.798 175.900 -0.210 0.000 1.146 102 Y CA 2.361 60.327 58.100 -0.224 0.000 1.164 102 Y CB 0.046 38.282 38.460 -0.373 0.000 0.982 102 Y HN -0.012 nan 8.280 nan 0.000 0.515 103 E N 0.245 120.344 120.200 -0.168 0.000 2.077 103 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 103 E C 2.088 178.574 176.600 -0.190 0.000 0.989 103 E CA 1.549 57.803 56.400 -0.244 0.000 0.800 103 E CB -0.237 29.425 29.700 -0.063 0.000 0.746 103 E HN 0.463 nan 8.360 nan 0.000 0.452 104 E N -0.022 120.169 120.200 -0.015 0.000 2.150 104 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 104 E C 2.019 178.574 176.600 -0.075 0.000 0.985 104 E CA 0.395 56.840 56.400 0.074 0.000 0.814 104 E CB -0.131 29.748 29.700 0.299 0.000 0.752 104 E HN 0.183 nan 8.360 nan 0.000 0.466 105 L N 1.287 122.311 121.223 -0.332 0.000 2.056 105 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 105 L C 2.204 178.732 176.870 -0.571 0.000 1.078 105 L CA 1.591 55.928 54.840 -0.840 0.000 0.749 105 L CB -0.222 41.117 42.059 -1.200 0.000 0.901 105 L HN -0.089 nan 8.230 nan 0.000 0.433 106 R N -0.585 119.572 120.500 -0.571 0.000 2.081 106 R HA -0.204 4.136 4.340 -0.001 0.000 0.235 106 R C 2.196 178.352 176.300 -0.240 0.000 1.131 106 R CA 1.469 57.306 56.100 -0.439 0.000 0.960 106 R CB -0.344 29.644 30.300 -0.519 0.000 0.856 106 R HN 0.348 nan 8.270 nan 0.000 0.436 107 E N 0.559 120.644 120.200 -0.191 0.000 2.110 107 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 107 E C 1.982 178.546 176.600 -0.059 0.000 0.988 107 E CA 1.243 57.589 56.400 -0.089 0.000 0.804 107 E CB 0.095 29.769 29.700 -0.044 0.000 0.745 107 E HN 0.170 nan 8.360 nan 0.000 0.458 108 Q N -0.329 119.415 119.800 -0.094 0.000 2.050 108 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 108 Q C 2.025 178.007 176.000 -0.030 0.000 0.980 108 Q CA 0.805 56.576 55.803 -0.053 0.000 0.840 108 Q CB -0.279 28.393 28.738 -0.109 0.000 0.898 108 Q HN 0.332 nan 8.270 nan 0.000 0.424 109 L N 1.289 122.474 121.223 -0.064 0.000 2.275 109 L HA -0.093 4.246 4.340 -0.001 0.000 0.215 109 L C 2.247 179.192 176.870 0.126 0.000 1.119 109 L CA 1.534 56.407 54.840 0.055 0.000 0.790 109 L CB -1.281 40.802 42.059 0.040 0.000 0.919 109 L HN 0.245 nan 8.230 nan 0.000 0.443 110 S N -1.374 114.356 115.700 0.050 0.000 2.507 110 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 110 S C 1.572 176.218 174.600 0.077 0.000 0.988 110 S CA 0.785 59.028 58.200 0.071 0.000 0.944 110 S CB -0.314 62.898 63.200 0.021 0.000 0.762 110 S HN 0.518 nan 8.310 nan 0.000 0.526 111 S N -0.294 115.434 115.700 0.047 0.000 2.663 111 S HA 0.416 4.885 4.470 -0.001 0.000 0.243 111 S C -0.069 174.502 174.600 -0.048 0.000 1.009 111 S CA -0.575 57.616 58.200 -0.016 0.000 0.988 111 S CB 0.149 63.322 63.200 -0.045 0.000 0.896 111 S HN 0.182 nan 8.310 nan 0.000 0.502 112 V N 3.430 123.368 119.914 0.040 0.000 2.407 112 V HA 0.384 4.503 4.120 -0.001 0.000 0.278 112 V C 1.264 177.238 176.094 -0.199 0.000 1.037 112 V CA 0.140 62.443 62.300 0.004 0.000 0.900 112 V CB 1.364 33.302 31.823 0.192 0.000 0.983 112 V HN 0.643 nan 8.190 nan 0.000 0.459 113 S N 2.572 118.047 115.700 -0.375 0.000 2.486 113 S HA 0.187 4.657 4.470 -0.001 0.000 0.220 113 S C 0.585 174.577 174.600 -1.013 0.000 1.011 113 S CA 0.321 58.146 58.200 -0.625 0.000 0.921 113 S CB 0.180 63.163 63.200 -0.362 0.000 0.785 113 S HN 1.076 nan 8.310 nan 0.000 0.517 114 S N 0.287 115.538 115.700 -0.748 0.000 2.611 114 S HA 0.679 5.148 4.470 -0.001 0.000 0.270 114 S C -1.378 173.137 174.600 -0.140 0.000 1.131 114 S CA -1.070 56.715 58.200 -0.691 0.000 0.826 114 S CB 0.784 63.749 63.200 -0.391 0.000 1.095 114 S HN 0.874 nan 8.310 nan 0.000 0.461 115 F N -0.924 119.077 119.950 0.086 0.000 2.711 115 F HA 0.884 5.411 4.527 -0.001 0.000 0.313 115 F C -1.220 174.739 175.800 0.265 0.000 1.141 115 F CA -1.287 56.842 58.000 0.215 0.000 0.941 115 F CB 0.716 39.911 39.000 0.326 0.000 1.349 115 F HN 0.907 nan 8.300 nan 0.000 0.464 116 E N 1.073 121.624 120.200 0.584 0.000 2.165 116 E HA 0.441 4.791 4.350 -0.001 0.000 0.266 116 E C -1.026 175.769 176.600 0.325 0.000 0.889 116 E CA -0.967 55.688 56.400 0.424 0.000 0.756 116 E CB 2.246 32.098 29.700 0.254 0.000 1.131 116 E HN 0.786 nan 8.360 nan 0.000 0.411 117 R N 4.621 125.250 120.500 0.216 0.000 2.248 117 R HA 0.309 4.648 4.340 -0.001 0.000 0.328 117 R C -1.163 175.209 176.300 0.119 0.000 1.067 117 R CA -0.317 55.716 56.100 -0.113 0.000 0.924 117 R CB 0.192 30.418 30.300 -0.124 0.000 1.013 117 R HN 0.636 nan 8.270 nan 0.000 0.454 118 F N 0.106 119.976 119.950 -0.132 0.000 2.603 118 F HA 0.446 4.972 4.527 -0.001 0.000 0.317 118 F C -0.804 174.831 175.800 -0.276 0.000 1.066 118 F CA -1.333 56.620 58.000 -0.079 0.000 0.941 118 F CB 1.275 40.209 39.000 -0.110 0.000 1.291 118 F HN 0.320 nan 8.300 nan 0.000 0.472 119 E N 2.516 122.495 120.200 -0.368 0.000 2.104 119 E HA 0.133 4.483 4.350 -0.001 0.000 0.278 119 E C 0.727 176.996 176.600 -0.551 0.000 1.127 119 E CA -0.011 55.924 56.400 -0.775 0.000 0.897 119 E CB 1.352 30.699 29.700 -0.589 0.000 1.043 119 E HN 0.798 nan 8.360 nan 0.000 0.410 120 I N 3.234 123.295 120.570 -0.847 0.000 2.584 120 I HA -0.043 4.126 4.170 -0.001 0.000 0.255 120 I C -0.152 175.398 176.117 -0.945 0.000 1.145 120 I CA 0.884 61.578 61.300 -1.011 0.000 1.462 120 I CB 0.457 37.702 38.000 -1.258 0.000 1.102 120 I HN 0.332 nan 8.210 nan 0.000 0.433 121 F N 1.749 121.513 119.950 -0.310 0.000 2.810 121 F HA 0.414 4.940 4.527 -0.001 0.000 0.373 121 F C -2.436 173.241 175.800 -0.204 0.000 1.174 121 F CA -2.119 55.749 58.000 -0.219 0.000 1.141 121 F CB 0.783 39.735 39.000 -0.080 0.000 1.420 121 F HN -0.172 nan 8.300 nan 0.000 0.518 122 P HA -0.073 nan 4.420 nan 0.000 0.260 122 P C 0.843 178.134 177.300 -0.015 0.000 1.172 122 P CA 0.247 63.297 63.100 -0.084 0.000 0.760 122 P CB 0.874 32.525 31.700 -0.081 0.000 0.773 123 K N 4.225 124.660 120.400 0.058 0.000 2.074 123 K HA -0.245 4.074 4.320 -0.001 0.000 0.209 123 K C 1.268 177.933 176.600 0.109 0.000 1.048 123 K CA 1.565 57.947 56.287 0.158 0.000 0.926 123 K CB -0.003 32.586 32.500 0.149 0.000 0.713 123 K HN 0.332 nan 8.250 nan 0.000 0.444 124 E N 0.286 120.511 120.200 0.042 0.000 2.072 124 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 124 E C 1.877 178.464 176.600 -0.020 0.000 0.982 124 E CA 1.602 58.014 56.400 0.021 0.000 0.803 124 E CB -0.001 29.707 29.700 0.013 0.000 0.755 124 E HN 0.496 nan 8.360 nan 0.000 0.453 125 S N -0.897 114.761 115.700 -0.070 0.000 2.559 125 S HA 0.248 4.717 4.470 -0.001 0.000 0.226 125 S C 1.691 176.150 174.600 -0.236 0.000 1.000 125 S CA -0.233 57.899 58.200 -0.112 0.000 0.948 125 S CB 0.579 63.730 63.200 -0.083 0.000 0.870 125 S HN -0.075 nan 8.310 nan 0.000 0.497 126 S N 0.738 116.180 115.700 -0.430 0.000 2.441 126 S HA 0.186 4.655 4.470 -0.001 0.000 0.224 126 S C -0.287 173.616 174.600 -1.162 0.000 1.043 126 S CA -0.021 57.609 58.200 -0.949 0.000 0.948 126 S CB -0.212 62.140 63.200 -1.414 0.000 0.810 126 S HN 0.834 nan 8.310 nan 0.000 0.504 127 W N 1.778 123.044 121.300 -0.057 0.000 1.993 127 W HA 0.446 5.105 4.660 -0.001 0.000 0.288 127 W C -2.500 174.028 176.519 0.015 0.000 0.844 127 W CA -1.940 55.384 57.345 -0.035 0.000 2.039 127 W CB -0.261 29.145 29.460 -0.089 0.000 2.270 127 W HN 0.104 nan 8.180 nan 0.000 0.389 128 P HA -0.200 nan 4.420 nan 0.000 0.216 128 P C 0.894 178.208 177.300 0.025 0.000 1.150 128 P CA 1.665 64.786 63.100 0.035 0.000 0.843 128 P CB 0.316 32.011 31.700 -0.008 0.000 0.787 129 N N -1.465 117.252 118.700 0.029 0.000 2.279 129 N HA 0.052 4.791 4.740 -0.001 0.000 0.226 129 N C -0.049 175.165 175.510 -0.492 0.000 1.126 129 N CA 0.259 53.194 53.050 -0.192 0.000 0.846 129 N CB 0.092 38.428 38.487 -0.251 0.000 1.050 129 N HN 0.380 nan 8.380 nan 0.000 0.502 130 H N -0.289 118.737 119.070 -0.074 0.000 2.895 130 H HA 0.278 4.833 4.556 -0.001 0.000 0.373 130 H C -0.413 174.854 175.328 -0.102 0.000 1.174 130 H CA -0.673 55.274 56.048 -0.168 0.000 1.144 130 H CB 1.645 31.236 29.762 -0.286 0.000 1.793 130 H HN -0.089 nan 8.280 nan 0.000 0.551 131 N N 0.955 119.641 118.700 -0.024 0.000 2.514 131 N HA 0.046 4.785 4.740 -0.001 0.000 0.277 131 N C 0.790 176.263 175.510 -0.061 0.000 1.126 131 N CA 0.264 53.284 53.050 -0.050 0.000 0.978 131 N CB 1.511 39.939 38.487 -0.098 0.000 1.106 131 N HN 0.703 nan 8.380 nan 0.000 0.461 132 T N -2.265 112.263 114.554 -0.043 0.000 3.043 132 T HA 0.040 4.389 4.350 -0.001 0.000 0.272 132 T C 0.647 175.308 174.700 -0.066 0.000 0.990 132 T CA -0.386 61.685 62.100 -0.048 0.000 0.897 132 T CB -0.283 68.613 68.868 0.046 0.000 1.111 132 T HN 0.440 nan 8.240 nan 0.000 0.529 133 N N 1.583 120.225 118.700 -0.096 0.000 2.449 133 N HA 0.209 4.948 4.740 -0.001 0.000 0.191 133 N C 1.009 176.404 175.510 -0.191 0.000 1.161 133 N CA -0.196 52.794 53.050 -0.100 0.000 0.863 133 N CB -0.546 37.893 38.487 -0.080 0.000 0.980 133 N HN 0.455 nan 8.380 nan 0.000 0.458 134 G N 0.008 108.617 108.800 -0.318 0.000 2.224 134 G HA2 0.318 4.278 3.960 -0.001 0.000 0.239 134 G HA3 0.318 4.278 3.960 -0.001 0.000 0.239 134 G C -0.557 174.090 174.900 -0.421 0.000 1.240 134 G CA -0.003 44.749 45.100 -0.579 0.000 0.896 134 G HN 0.151 nan 8.290 nan 0.000 0.496 135 V N 1.102 120.802 119.914 -0.357 0.000 3.181 135 V HA 0.877 4.996 4.120 -0.001 0.000 0.308 135 V C 0.024 176.154 176.094 0.059 0.000 1.214 135 V CA -0.464 61.801 62.300 -0.058 0.000 1.053 135 V CB 2.700 34.513 31.823 -0.017 0.000 1.069 135 V HN 1.069 nan 8.190 nan 0.000 0.441 136 T N 0.283 114.988 114.554 0.251 0.000 2.982 136 T HA 0.581 4.930 4.350 -0.001 0.000 0.321 136 T C 0.527 175.358 174.700 0.218 0.000 1.229 136 T CA 0.393 62.677 62.100 0.307 0.000 1.044 136 T CB 1.726 70.963 68.868 0.616 0.000 1.184 136 T HN 1.052 nan 8.240 nan 0.000 0.477 137 A N 2.635 125.550 122.820 0.158 0.000 2.121 137 A HA 0.367 4.686 4.320 -0.001 0.000 0.218 137 A C 2.339 179.979 177.584 0.093 0.000 1.154 137 A CA 1.681 53.779 52.037 0.101 0.000 0.679 137 A CB -0.801 18.240 19.000 0.069 0.000 0.795 137 A HN 1.182 nan 8.150 nan 0.000 0.458 138 A N -1.592 121.304 122.820 0.128 0.000 2.014 138 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 138 A C 1.164 178.784 177.584 0.060 0.000 1.163 138 A CA 1.268 53.351 52.037 0.076 0.000 0.652 138 A CB -0.562 18.467 19.000 0.048 0.000 0.808 138 A HN 0.559 nan 8.150 nan 0.000 0.449 139 c N 1.550 120.199 118.600 0.083 0.000 3.075 139 c HA 0.508 5.077 4.570 -0.001 0.000 0.262 139 c C 0.819 174.935 174.090 0.042 0.000 1.371 139 c CA -0.741 55.576 56.329 -0.020 0.000 1.594 139 c CB -1.517 40.881 42.510 -0.187 0.000 1.849 139 c HN 0.543 nan 8.230 nan 0.000 0.475 140 S N 0.062 115.799 115.700 0.061 0.000 2.616 140 S HA 0.674 5.144 4.470 -0.001 0.000 0.277 140 S C -0.927 173.756 174.600 0.137 0.000 1.234 140 S CA -0.119 58.134 58.200 0.088 0.000 1.028 140 S CB 1.351 64.588 63.200 0.062 0.000 0.988 140 S HN 0.716 nan 8.310 nan 0.000 0.522 141 H N 0.140 119.218 119.070 0.015 0.000 2.771 141 H HA 0.336 4.891 4.556 -0.001 0.000 0.361 141 H C -0.554 174.781 175.328 0.013 0.000 1.108 141 H CA -0.317 55.737 56.048 0.011 0.000 1.201 141 H CB 0.995 30.765 29.762 0.014 0.000 1.681 141 H HN 0.956 nan 8.280 nan 0.000 0.534 142 E N 3.004 122.931 120.200 -0.454 0.000 2.476 142 E HA -0.246 4.103 4.350 -0.001 0.000 0.251 142 E C 0.743 177.272 176.600 -0.118 0.000 1.130 142 E CA 0.777 56.997 56.400 -0.300 0.000 0.736 142 E CB -1.542 27.988 29.700 -0.283 0.000 1.298 142 E HN 1.155 nan 8.360 nan 0.000 0.400 143 G N 0.122 108.879 108.800 -0.072 0.000 2.166 143 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.260 143 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.260 143 G C 0.062 174.958 174.900 -0.006 0.000 0.986 143 G CA 1.151 46.234 45.100 -0.028 0.000 0.683 143 G HN 0.303 nan 8.290 nan 0.000 0.527 144 K N 0.346 120.750 120.400 0.006 0.000 2.316 144 K HA 0.563 4.882 4.320 -0.001 0.000 0.251 144 K C 0.069 176.702 176.600 0.055 0.000 0.934 144 K CA -0.661 55.641 56.287 0.026 0.000 0.802 144 K CB 1.796 34.310 32.500 0.023 0.000 1.171 144 K HN 0.078 nan 8.250 nan 0.000 0.426 145 S N 1.288 117.020 115.700 0.053 0.000 2.563 145 S HA 0.054 4.523 4.470 -0.001 0.000 0.294 145 S C 0.029 174.688 174.600 0.098 0.000 1.279 145 S CA 0.076 58.322 58.200 0.077 0.000 1.069 145 S CB 0.523 63.760 63.200 0.061 0.000 0.828 145 S HN 0.606 nan 8.310 nan 0.000 0.497 146 S N 1.220 117.001 115.700 0.136 0.000 3.121 146 S HA 0.871 5.340 4.470 -0.001 0.000 0.324 146 S C -1.871 172.895 174.600 0.276 0.000 1.192 146 S CA -0.589 57.711 58.200 0.166 0.000 0.937 146 S CB 0.718 64.005 63.200 0.145 0.000 1.336 146 S HN 0.514 nan 8.310 nan 0.000 0.664 147 F N 0.078 120.033 119.950 0.010 0.000 2.741 147 F HA 0.588 5.115 4.527 -0.001 0.000 0.313 147 F C -1.633 174.139 175.800 -0.046 0.000 1.153 147 F CA -1.127 56.859 58.000 -0.024 0.000 0.931 147 F CB 0.604 39.669 39.000 0.108 0.000 1.335 147 F HN 0.652 nan 8.300 nan 0.000 0.460 148 Y N 3.446 123.357 120.300 -0.648 0.000 2.805 148 Y HA 0.091 4.640 4.550 -0.001 0.000 0.337 148 Y C 1.613 177.436 175.900 -0.128 0.000 1.252 148 Y CA 0.139 57.985 58.100 -0.424 0.000 1.515 148 Y CB 0.309 38.405 38.460 -0.607 0.000 1.305 148 Y HN 0.321 nan 8.280 nan 0.000 0.600 149 R N 1.388 121.927 120.500 0.064 0.000 2.148 149 R HA -0.066 4.273 4.340 -0.001 0.000 0.223 149 R C 0.602 176.940 176.300 0.063 0.000 1.088 149 R CA 0.809 56.929 56.100 0.033 0.000 0.985 149 R CB -0.273 29.984 30.300 -0.073 0.000 0.880 149 R HN 0.655 nan 8.270 nan 0.000 0.451 150 N N 0.225 118.960 118.700 0.059 0.000 2.280 150 N HA 0.129 4.868 4.740 -0.001 0.000 0.192 150 N C 0.259 175.842 175.510 0.121 0.000 1.109 150 N CA 0.256 53.359 53.050 0.089 0.000 0.855 150 N CB 0.787 39.262 38.487 -0.018 0.000 0.974 150 N HN 0.123 nan 8.380 nan 0.000 0.482 151 L N 0.296 121.613 121.223 0.156 0.000 2.309 151 L HA 0.559 4.898 4.340 -0.001 0.000 0.261 151 L C -0.640 176.466 176.870 0.393 0.000 1.021 151 L CA -0.749 54.214 54.840 0.204 0.000 0.823 151 L CB 2.464 44.605 42.059 0.137 0.000 1.366 151 L HN -0.243 nan 8.230 nan 0.000 0.423 152 L N 0.906 122.308 121.223 0.298 0.000 2.381 152 L HA 0.351 4.690 4.340 -0.001 0.000 0.274 152 L C -1.357 175.559 176.870 0.076 0.000 0.988 152 L CA -0.356 54.606 54.840 0.203 0.000 0.824 152 L CB 2.347 44.420 42.059 0.022 0.000 1.263 152 L HN 0.581 nan 8.230 nan 0.000 0.410 153 W N 6.388 127.486 121.300 -0.337 0.000 2.416 153 W HA 0.352 5.011 4.660 -0.001 0.000 0.318 153 W C -0.956 175.364 176.519 -0.331 0.000 1.150 153 W CA -0.910 56.153 57.345 -0.470 0.000 1.392 153 W CB 0.325 29.220 29.460 -0.941 0.000 1.311 153 W HN 0.305 nan 8.180 nan 0.000 0.436 154 L N 6.980 128.277 121.223 0.123 0.000 2.326 154 L HA 0.452 4.791 4.340 -0.001 0.000 0.278 154 L C 0.968 177.985 176.870 0.244 0.000 1.092 154 L CA -0.112 54.712 54.840 -0.027 0.000 0.810 154 L CB 0.979 42.844 42.059 -0.324 0.000 1.153 154 L HN 0.377 nan 8.230 nan 0.000 0.439 155 T N -2.122 112.483 114.554 0.085 0.000 2.812 155 T HA 0.297 4.646 4.350 -0.001 0.000 0.294 155 T C -0.490 174.278 174.700 0.114 0.000 1.159 155 T CA -0.973 61.216 62.100 0.148 0.000 1.008 155 T CB 1.948 70.695 68.868 -0.202 0.000 1.289 155 T HN 0.562 nan 8.240 nan 0.000 0.514 156 E N 0.951 121.264 120.200 0.188 0.000 2.436 156 E HA 0.080 4.430 4.350 -0.001 0.000 0.262 156 E C -0.829 175.745 176.600 -0.043 0.000 1.063 156 E CA -0.006 56.463 56.400 0.115 0.000 0.944 156 E CB 0.611 30.382 29.700 0.118 0.000 0.950 156 E HN 0.759 nan 8.360 nan 0.000 0.444 157 K N 2.803 123.150 120.400 -0.088 0.000 2.545 157 K HA 0.141 4.461 4.320 -0.001 0.000 0.252 157 K C -1.022 175.528 176.600 -0.082 0.000 0.948 157 K CA -0.276 55.950 56.287 -0.102 0.000 0.827 157 K CB 0.522 32.936 32.500 -0.144 0.000 1.128 157 K HN 0.629 nan 8.250 nan 0.000 0.429 158 E N 2.457 122.620 120.200 -0.062 0.000 2.416 158 E HA -0.216 4.133 4.350 -0.001 0.000 0.249 158 E C 0.295 176.873 176.600 -0.036 0.000 1.124 158 E CA 0.615 56.986 56.400 -0.048 0.000 0.732 158 E CB -1.563 28.107 29.700 -0.050 0.000 1.286 158 E HN 1.163 nan 8.360 nan 0.000 0.394 159 G N -0.204 108.577 108.800 -0.030 0.000 2.179 159 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 159 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 159 G C -0.011 174.891 174.900 0.004 0.000 1.010 159 G CA 0.746 45.838 45.100 -0.014 0.000 0.736 159 G HN 0.744 nan 8.290 nan 0.000 0.513 160 S N -1.326 114.375 115.700 0.002 0.000 2.536 160 S HA 0.666 5.136 4.470 -0.001 0.000 0.271 160 S C -1.154 173.474 174.600 0.046 0.000 1.134 160 S CA -0.580 57.635 58.200 0.024 0.000 0.897 160 S CB 1.581 64.770 63.200 -0.017 0.000 1.094 160 S HN 1.048 nan 8.310 nan 0.000 0.473 161 Y N 4.279 124.567 120.300 -0.020 0.000 2.705 161 Y HA 0.437 4.986 4.550 -0.001 0.000 0.355 161 Y C -2.656 173.279 175.900 0.058 0.000 1.039 161 Y CA -2.021 56.096 58.100 0.029 0.000 1.233 161 Y CB 1.079 39.622 38.460 0.138 0.000 1.103 161 Y HN 0.496 nan 8.280 nan 0.000 0.624 162 P HA -0.043 nan 4.420 nan 0.000 0.269 162 P C -1.022 176.475 177.300 0.328 0.000 1.217 162 P CA -0.134 63.042 63.100 0.127 0.000 0.783 162 P CB 0.653 32.329 31.700 -0.040 0.000 0.898 163 K N 2.611 123.145 120.400 0.223 0.000 2.383 163 K HA 0.197 4.516 4.320 -0.001 0.000 0.286 163 K C -0.364 176.347 176.600 0.184 0.000 1.051 163 K CA -0.435 55.966 56.287 0.190 0.000 0.974 163 K CB -0.401 32.176 32.500 0.128 0.000 0.968 163 K HN 0.288 nan 8.250 nan 0.000 0.475 164 L N 1.861 123.179 121.223 0.159 0.000 2.360 164 L HA 0.592 4.931 4.340 -0.001 0.000 0.271 164 L C -0.741 176.183 176.870 0.090 0.000 1.057 164 L CA -0.277 54.639 54.840 0.126 0.000 0.803 164 L CB 1.310 43.372 42.059 0.005 0.000 1.207 164 L HN 0.643 nan 8.230 nan 0.000 0.445 165 K N 1.937 122.392 120.400 0.092 0.000 2.761 165 K HA 0.421 4.741 4.320 -0.001 0.000 0.257 165 K C -1.591 175.044 176.600 0.057 0.000 1.053 165 K CA -0.349 55.987 56.287 0.082 0.000 1.035 165 K CB 0.612 33.157 32.500 0.075 0.000 1.267 165 K HN 0.833 nan 8.250 nan 0.000 0.505 166 N N 1.029 119.763 118.700 0.057 0.000 2.370 166 N HA 0.493 5.232 4.740 -0.001 0.000 0.303 166 N C -1.317 174.323 175.510 0.218 0.000 1.103 166 N CA -0.378 52.664 53.050 -0.014 0.000 0.848 166 N CB 2.241 40.448 38.487 -0.467 0.000 1.235 166 N HN 0.510 nan 8.380 nan 0.000 0.496 167 S N 0.639 116.541 115.700 0.335 0.000 2.632 167 S HA 0.539 5.008 4.470 -0.001 0.000 0.289 167 S C -1.611 173.275 174.600 0.477 0.000 1.115 167 S CA -0.588 57.852 58.200 0.400 0.000 0.889 167 S CB 2.049 65.365 63.200 0.193 0.000 1.116 167 S HN 0.553 nan 8.310 nan 0.000 0.486 168 Y N 0.684 121.104 120.300 0.199 0.000 2.362 168 Y HA 0.559 5.109 4.550 -0.001 0.000 0.326 168 Y C -1.728 174.193 175.900 0.035 0.000 1.083 168 Y CA -0.759 57.347 58.100 0.010 0.000 1.073 168 Y CB 0.797 39.118 38.460 -0.231 0.000 1.211 168 Y HN 0.456 nan 8.280 nan 0.000 0.433 169 V N 5.995 125.439 119.914 -0.784 0.000 2.407 169 V HA 0.215 4.334 4.120 -0.001 0.000 0.278 169 V C 0.015 175.539 176.094 -0.950 0.000 1.037 169 V CA -0.875 61.061 62.300 -0.607 0.000 0.900 169 V CB 1.195 32.829 31.823 -0.314 0.000 0.983 169 V HN 0.779 nan 8.190 nan 0.000 0.459 170 N N 4.700 123.100 118.700 -0.499 0.000 2.421 170 N HA 0.118 4.857 4.740 -0.001 0.000 0.260 170 N C 0.365 175.787 175.510 -0.148 0.000 1.173 170 N CA 0.248 53.169 53.050 -0.214 0.000 0.960 170 N CB 0.353 38.876 38.487 0.058 0.000 1.273 170 N HN 0.629 nan 8.380 nan 0.000 0.497 171 K N 2.337 122.640 120.400 -0.161 0.000 2.514 171 K HA 0.188 4.507 4.320 -0.001 0.000 0.207 171 K C 0.706 177.256 176.600 -0.083 0.000 1.035 171 K CA -0.276 55.945 56.287 -0.110 0.000 1.113 171 K CB 0.708 33.133 32.500 -0.124 0.000 0.846 171 K HN 0.248 nan 8.250 nan 0.000 0.491 172 K N -0.169 120.189 120.400 -0.070 0.000 2.418 172 K HA 0.039 4.359 4.320 -0.001 0.000 0.195 172 K C 1.051 177.629 176.600 -0.036 0.000 1.035 172 K CA 0.725 56.958 56.287 -0.089 0.000 1.003 172 K CB 0.457 32.878 32.500 -0.131 0.000 0.793 172 K HN 0.413 nan 8.250 nan 0.000 0.494 173 G N 1.981 110.773 108.800 -0.012 0.000 2.153 173 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 173 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 173 G C -0.098 174.817 174.900 0.026 0.000 0.994 173 G CA 0.752 45.855 45.100 0.004 0.000 0.698 173 G HN 0.340 nan 8.290 nan 0.000 0.521 174 K N -0.649 119.779 120.400 0.045 0.000 2.555 174 K HA 0.389 4.708 4.320 -0.001 0.000 0.279 174 K C -0.395 176.272 176.600 0.111 0.000 0.986 174 K CA -1.004 55.327 56.287 0.073 0.000 0.880 174 K CB 1.712 34.258 32.500 0.078 0.000 1.474 174 K HN 0.197 nan 8.250 nan 0.000 0.433 175 E N 1.022 121.297 120.200 0.125 0.000 2.414 175 E HA 0.112 4.461 4.350 -0.001 0.000 0.263 175 E C -0.848 175.878 176.600 0.209 0.000 1.000 175 E CA -0.069 56.426 56.400 0.159 0.000 0.914 175 E CB 0.905 30.697 29.700 0.154 0.000 0.948 175 E HN 0.066 nan 8.360 nan 0.000 0.444 176 V N 4.525 124.587 119.914 0.246 0.000 2.409 176 V HA 0.137 4.257 4.120 -0.001 0.000 0.291 176 V C -0.530 175.732 176.094 0.279 0.000 1.020 176 V CA -0.793 61.689 62.300 0.303 0.000 0.848 176 V CB 1.355 33.414 31.823 0.394 0.000 0.990 176 V HN 0.463 nan 8.190 nan 0.000 0.430 177 L N 7.830 129.219 121.223 0.276 0.000 2.315 177 L HA 0.557 4.896 4.340 -0.001 0.000 0.283 177 L C -0.374 176.665 176.870 0.282 0.000 1.089 177 L CA 0.588 55.601 54.840 0.288 0.000 0.833 177 L CB 1.099 43.286 42.059 0.214 0.000 1.170 177 L HN 0.421 nan 8.230 nan 0.000 0.442 178 V N 6.673 126.792 119.914 0.341 0.000 2.459 178 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 178 V C -0.031 176.371 176.094 0.513 0.000 1.029 178 V CA -0.505 62.015 62.300 0.367 0.000 0.874 178 V CB 1.534 33.616 31.823 0.432 0.000 0.985 178 V HN 0.669 nan 8.190 nan 0.000 0.438 179 L N 4.543 126.015 121.223 0.415 0.000 2.341 179 L HA 0.879 5.218 4.340 -0.001 0.000 0.267 179 L C -0.640 176.484 176.870 0.423 0.000 1.009 179 L CA -0.152 54.866 54.840 0.296 0.000 0.819 179 L CB 1.994 44.120 42.059 0.112 0.000 1.323 179 L HN 0.894 nan 8.230 nan 0.000 0.425 180 W N 0.407 121.759 121.300 0.086 0.000 2.937 180 W HA 0.844 5.503 4.660 -0.001 0.000 0.360 180 W C -0.976 175.527 176.519 -0.027 0.000 1.215 180 W CA -1.018 56.338 57.345 0.017 0.000 1.183 180 W CB 0.865 30.385 29.460 0.101 0.000 1.458 180 W HN 0.646 nan 8.180 nan 0.000 0.574 181 G N 0.817 109.672 108.800 0.091 0.000 2.680 181 G HA2 0.748 4.707 3.960 -0.001 0.000 0.290 181 G HA3 0.748 4.707 3.960 -0.001 0.000 0.290 181 G C -2.179 172.651 174.900 -0.116 0.000 1.355 181 G CA -1.101 43.886 45.100 -0.189 0.000 0.903 181 G HN 0.522 nan 8.290 nan 0.000 0.474 182 I N 1.311 121.755 120.570 -0.209 0.000 2.447 182 I HA 0.264 4.434 4.170 -0.001 0.000 0.287 182 I C -0.411 175.509 176.117 -0.329 0.000 1.023 182 I CA -0.668 60.484 61.300 -0.246 0.000 1.083 182 I CB 1.464 39.371 38.000 -0.156 0.000 1.245 182 I HN 0.599 nan 8.210 nan 0.000 0.434 183 H N 6.641 125.423 119.070 -0.479 0.000 2.525 183 H HA 0.315 4.871 4.556 -0.001 0.000 0.339 183 H C -0.972 174.111 175.328 -0.409 0.000 1.109 183 H CA -0.179 55.633 56.048 -0.394 0.000 1.352 183 H CB 0.943 30.505 29.762 -0.333 0.000 1.461 183 H HN 0.493 nan 8.280 nan 0.000 0.533 184 H N 5.967 124.657 119.070 -0.633 0.000 2.786 184 H HA 0.217 4.772 4.556 -0.001 0.000 0.284 184 H C -2.403 172.668 175.328 -0.428 0.000 1.104 184 H CA -1.732 54.088 56.048 -0.381 0.000 1.339 184 H CB 1.328 30.999 29.762 -0.152 0.000 1.427 184 H HN 0.514 nan 8.280 nan 0.000 0.497 185 P HA -0.026 nan 4.420 nan 0.000 0.268 185 P C -1.671 175.678 177.300 0.082 0.000 1.208 185 P CA -0.998 62.129 63.100 0.046 0.000 0.777 185 P CB 0.910 32.724 31.700 0.190 0.000 0.875 186 P HA -0.040 nan 4.420 nan 0.000 0.235 186 P C -0.397 176.948 177.300 0.075 0.000 1.177 186 P CA 1.188 64.342 63.100 0.089 0.000 0.785 186 P CB 0.353 32.111 31.700 0.096 0.000 0.885 187 N N -1.446 117.303 118.700 0.082 0.000 2.494 187 N HA 0.065 4.805 4.740 -0.001 0.000 0.270 187 N C 0.613 176.165 175.510 0.070 0.000 1.285 187 N CA -0.383 52.707 53.050 0.066 0.000 0.812 187 N CB 1.107 39.627 38.487 0.055 0.000 1.557 187 N HN -0.276 nan 8.380 nan 0.000 0.487 188 S N 0.450 116.185 115.700 0.058 0.000 2.400 188 S HA -0.241 4.228 4.470 -0.001 0.000 0.232 188 S C 1.606 176.236 174.600 0.051 0.000 1.025 188 S CA 1.129 59.363 58.200 0.057 0.000 0.993 188 S CB -0.317 62.910 63.200 0.045 0.000 0.808 188 S HN 0.715 nan 8.310 nan 0.000 0.478 189 K N 1.410 121.835 120.400 0.041 0.000 2.063 189 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 189 K C 2.408 179.024 176.600 0.025 0.000 1.048 189 K CA 1.683 57.987 56.287 0.028 0.000 0.928 189 K CB -0.273 32.241 32.500 0.024 0.000 0.713 189 K HN 0.648 nan 8.250 nan 0.000 0.442 190 E N 0.148 120.375 120.200 0.044 0.000 2.072 190 E HA -0.277 4.072 4.350 -0.001 0.000 0.191 190 E C 2.102 178.724 176.600 0.037 0.000 0.985 190 E CA 1.271 57.698 56.400 0.044 0.000 0.801 190 E CB -0.005 29.756 29.700 0.101 0.000 0.750 190 E HN 0.276 nan 8.360 nan 0.000 0.452 191 Q N 0.793 120.651 119.800 0.096 0.000 2.135 191 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 191 Q C 2.012 178.064 176.000 0.086 0.000 0.981 191 Q CA 2.258 58.158 55.803 0.162 0.000 0.856 191 Q CB -0.258 28.575 28.738 0.158 0.000 0.902 191 Q HN 0.218 nan 8.270 nan 0.000 0.425 192 Q N 0.134 119.958 119.800 0.040 0.000 2.046 192 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 192 Q C 1.667 177.651 176.000 -0.027 0.000 0.975 192 Q CA 2.110 57.924 55.803 0.018 0.000 0.836 192 Q CB -0.621 28.128 28.738 0.018 0.000 0.896 192 Q HN 0.551 nan 8.270 nan 0.000 0.428 193 N N -0.938 117.731 118.700 -0.053 0.000 2.309 193 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 193 N C 1.342 176.748 175.510 -0.173 0.000 1.018 193 N CA 1.224 54.221 53.050 -0.088 0.000 0.876 193 N CB -0.039 38.402 38.487 -0.077 0.000 0.972 193 N HN 0.379 nan 8.380 nan 0.000 0.434 194 L N -1.710 119.329 121.223 -0.308 0.000 2.221 194 L HA 0.057 4.397 4.340 -0.001 0.000 0.202 194 L C 0.784 177.255 176.870 -0.665 0.000 1.074 194 L CA 0.660 55.119 54.840 -0.635 0.000 0.795 194 L CB -0.079 41.336 42.059 -1.073 0.000 0.960 194 L HN 0.211 nan 8.230 nan 0.000 0.458 195 Y N -1.691 118.618 120.300 0.014 0.000 2.527 195 Y HA 0.154 4.704 4.550 -0.001 0.000 0.247 195 Y C 1.640 177.492 175.900 -0.080 0.000 1.138 195 Y CA 0.019 58.055 58.100 -0.107 0.000 1.228 195 Y CB 0.475 38.724 38.460 -0.351 0.000 1.252 195 Y HN 0.114 nan 8.280 nan 0.000 0.531 196 Q N 0.894 120.736 119.800 0.070 0.000 2.234 196 Q HA -0.350 3.989 4.340 -0.001 0.000 0.178 196 Q C -0.891 175.140 176.000 0.052 0.000 2.907 196 Q CA 2.056 57.897 55.803 0.063 0.000 0.208 196 Q CB -1.605 27.193 28.738 0.100 0.000 0.209 196 Q HN 0.588 nan 8.270 nan 0.000 0.389 197 N N 1.899 120.621 118.700 0.037 0.000 2.431 197 N HA 0.135 4.874 4.740 -0.001 0.000 0.265 197 N C 0.262 175.790 175.510 0.030 0.000 1.184 197 N CA 0.734 53.798 53.050 0.024 0.000 0.943 197 N CB 1.003 39.488 38.487 -0.004 0.000 1.080 197 N HN 0.375 nan 8.380 nan 0.000 0.477 198 E N 2.176 122.400 120.200 0.039 0.000 2.150 198 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 198 E C -0.260 176.365 176.600 0.042 0.000 0.985 198 E CA 0.886 57.312 56.400 0.044 0.000 0.814 198 E CB 0.102 29.825 29.700 0.039 0.000 0.752 198 E HN 0.717 nan 8.360 nan 0.000 0.466 199 N N 0.099 118.825 118.700 0.043 0.000 3.040 199 N HA 0.281 5.020 4.740 -0.001 0.000 0.305 199 N C -0.715 174.843 175.510 0.079 0.000 1.611 199 N CA -0.092 52.991 53.050 0.054 0.000 1.049 199 N CB 1.054 39.574 38.487 0.053 0.000 1.342 199 N HN 0.127 nan 8.380 nan 0.000 0.497 200 A N 0.907 123.742 122.820 0.026 0.000 2.310 200 A HA 0.597 4.916 4.320 -0.001 0.000 0.260 200 A C -0.466 177.165 177.584 0.079 0.000 1.112 200 A CA -0.178 51.841 52.037 -0.030 0.000 0.804 200 A CB 0.057 18.926 19.000 -0.219 0.000 1.081 200 A HN 0.739 nan 8.150 nan 0.000 0.499 201 Y N -4.062 116.187 120.300 -0.086 0.000 2.662 201 Y HA 0.588 5.137 4.550 -0.001 0.000 0.334 201 Y C -1.487 174.398 175.900 -0.025 0.000 1.185 201 Y CA -1.339 56.739 58.100 -0.038 0.000 1.074 201 Y CB 0.508 38.959 38.460 -0.014 0.000 1.330 201 Y HN 0.519 nan 8.280 nan 0.000 0.458 202 V N 2.226 122.198 119.914 0.096 0.000 2.735 202 V HA 0.766 4.886 4.120 -0.001 0.000 0.310 202 V C -0.816 175.472 176.094 0.324 0.000 1.061 202 V CA -0.463 61.866 62.300 0.048 0.000 0.913 202 V CB 1.846 33.665 31.823 -0.007 0.000 1.005 202 V HN 0.895 nan 8.190 nan 0.000 0.428 203 S N 3.016 118.835 115.700 0.198 0.000 2.538 203 S HA 0.850 5.320 4.470 -0.001 0.000 0.288 203 S C -1.366 173.220 174.600 -0.022 0.000 1.108 203 S CA -0.427 57.875 58.200 0.170 0.000 0.971 203 S CB 1.694 65.007 63.200 0.188 0.000 1.041 203 S HN 0.531 nan 8.310 nan 0.000 0.483 204 V N 4.897 124.788 119.914 -0.038 0.000 2.577 204 V HA 0.758 4.877 4.120 -0.001 0.000 0.303 204 V C -0.480 175.576 176.094 -0.064 0.000 1.042 204 V CA -0.616 61.472 62.300 -0.353 0.000 0.872 204 V CB 1.398 32.835 31.823 -0.644 0.000 0.998 204 V HN 0.949 nan 8.190 nan 0.000 0.423 205 V N 1.598 121.441 119.914 -0.119 0.000 3.049 205 V HA 1.047 5.166 4.120 -0.001 0.000 0.309 205 V C -0.355 175.756 176.094 0.028 0.000 1.148 205 V CA -0.024 62.292 62.300 0.028 0.000 0.990 205 V CB 1.964 33.783 31.823 -0.005 0.000 1.039 205 V HN 1.015 nan 8.190 nan 0.000 0.430 206 T N -0.924 113.689 114.554 0.098 0.000 2.618 206 T HA 0.456 4.805 4.350 -0.001 0.000 0.286 206 T C 0.774 175.521 174.700 0.078 0.000 1.027 206 T CA 0.225 62.378 62.100 0.087 0.000 1.063 206 T CB 1.146 70.086 68.868 0.120 0.000 1.440 206 T HN 0.698 nan 8.240 nan 0.000 0.505 207 S N 0.739 116.482 115.700 0.071 0.000 2.453 207 S HA 0.012 4.482 4.470 -0.001 0.000 0.231 207 S C 1.401 176.036 174.600 0.057 0.000 1.005 207 S CA 1.275 59.507 58.200 0.052 0.000 0.949 207 S CB -0.742 62.485 63.200 0.046 0.000 0.774 207 S HN 0.846 nan 8.310 nan 0.000 0.510 208 N N -1.441 117.313 118.700 0.090 0.000 2.160 208 N HA 0.129 4.868 4.740 -0.001 0.000 0.226 208 N C -0.411 175.174 175.510 0.125 0.000 1.256 208 N CA -0.382 52.720 53.050 0.087 0.000 0.890 208 N CB 0.297 38.837 38.487 0.089 0.000 1.116 208 N HN 0.285 nan 8.380 nan 0.000 0.517 209 Y N 1.367 121.672 120.300 0.007 0.000 2.446 209 Y HA 0.536 5.085 4.550 -0.001 0.000 0.345 209 Y C -1.485 174.401 175.900 -0.023 0.000 0.984 209 Y CA -1.053 57.049 58.100 0.003 0.000 1.058 209 Y CB 1.792 40.273 38.460 0.036 0.000 1.220 209 Y HN 0.028 nan 8.280 nan 0.000 0.455 210 N N 4.799 123.170 118.700 -0.549 0.000 2.699 210 N HA 0.275 5.015 4.740 -0.001 0.000 0.271 210 N C -2.052 173.164 175.510 -0.489 0.000 1.216 210 N CA -0.519 52.328 53.050 -0.339 0.000 0.844 210 N CB 0.969 39.340 38.487 -0.194 0.000 1.462 210 N HN 0.873 nan 8.380 nan 0.000 0.555 211 R N 1.946 122.207 120.500 -0.399 0.000 2.698 211 R HA 0.554 4.893 4.340 -0.001 0.000 0.275 211 R C -1.325 174.689 176.300 -0.477 0.000 1.001 211 R CA -0.732 55.072 56.100 -0.493 0.000 0.896 211 R CB 1.768 31.716 30.300 -0.587 0.000 1.218 211 R HN 0.485 nan 8.270 nan 0.000 0.462 212 R N 3.457 123.588 120.500 -0.616 0.000 2.670 212 R HA 0.448 4.788 4.340 -0.001 0.000 0.289 212 R C -1.579 174.353 176.300 -0.614 0.000 0.965 212 R CA -0.440 55.427 56.100 -0.388 0.000 0.899 212 R CB 0.964 31.157 30.300 -0.179 0.000 1.173 212 R HN 0.382 nan 8.270 nan 0.000 0.456 213 F N 1.035 120.989 119.950 0.006 0.000 2.507 213 F HA 0.393 4.919 4.527 -0.001 0.000 0.325 213 F C 0.030 175.857 175.800 0.044 0.000 1.116 213 F CA -0.698 57.304 58.000 0.004 0.000 0.930 213 F CB 2.494 41.471 39.000 -0.039 0.000 1.146 213 F HN 0.249 nan 8.300 nan 0.000 0.447 214 T N 3.893 118.575 114.554 0.213 0.000 2.807 214 T HA 0.453 4.802 4.350 -0.001 0.000 0.279 214 T C -2.672 172.141 174.700 0.188 0.000 0.993 214 T CA -1.609 60.585 62.100 0.157 0.000 0.970 214 T CB 1.631 70.559 68.868 0.100 0.000 0.950 214 T HN 0.153 nan 8.240 nan 0.000 0.441 215 P HA 0.182 nan 4.420 nan 0.000 0.268 215 P C -0.578 176.854 177.300 0.221 0.000 1.204 215 P CA -0.160 62.994 63.100 0.091 0.000 0.768 215 P CB 0.447 32.122 31.700 -0.042 0.000 0.842 216 E N 2.866 123.304 120.200 0.396 0.000 2.149 216 E HA 0.288 4.637 4.350 -0.001 0.000 0.255 216 E C -0.576 176.106 176.600 0.136 0.000 0.888 216 E CA -0.651 55.847 56.400 0.164 0.000 0.742 216 E CB 0.680 30.404 29.700 0.040 0.000 1.164 216 E HN 0.297 nan 8.360 nan 0.000 0.422 217 I N 2.774 123.404 120.570 0.100 0.000 2.395 217 I HA 0.437 4.607 4.170 -0.001 0.000 0.289 217 I C 0.137 176.286 176.117 0.054 0.000 1.023 217 I CA 0.136 61.484 61.300 0.080 0.000 1.350 217 I CB 1.268 39.313 38.000 0.074 0.000 1.409 217 I HN 0.536 nan 8.210 nan 0.000 0.507 218 A N 4.695 127.544 122.820 0.049 0.000 2.590 218 A HA 0.429 4.748 4.320 -0.001 0.000 0.296 218 A C -0.800 176.806 177.584 0.038 0.000 1.050 218 A CA -0.796 51.262 52.037 0.036 0.000 0.697 218 A CB 0.697 19.711 19.000 0.023 0.000 1.277 218 A HN 0.613 nan 8.150 nan 0.000 0.411 219 E N 0.907 121.127 120.200 0.033 0.000 2.384 219 E HA 0.438 4.787 4.350 -0.001 0.000 0.266 219 E C -0.230 176.387 176.600 0.028 0.000 1.012 219 E CA 0.098 56.518 56.400 0.034 0.000 0.901 219 E CB 0.455 30.172 29.700 0.029 0.000 0.967 219 E HN 0.518 nan 8.360 nan 0.000 0.435 220 R N 3.783 124.301 120.500 0.030 0.000 2.774 220 R HA 0.410 4.749 4.340 -0.001 0.000 0.272 220 R C -2.563 173.749 176.300 0.020 0.000 1.000 220 R CA -2.110 54.004 56.100 0.022 0.000 0.906 220 R CB 1.124 31.438 30.300 0.023 0.000 1.227 220 R HN 0.438 nan 8.270 nan 0.000 0.468 221 P HA 0.023 nan 4.420 nan 0.000 0.269 221 P C -0.930 176.374 177.300 0.008 0.000 1.209 221 P CA -0.089 63.018 63.100 0.010 0.000 0.776 221 P CB 0.523 32.227 31.700 0.007 0.000 0.876 222 K N 1.221 121.624 120.400 0.005 0.000 2.322 222 K HA 0.374 4.693 4.320 -0.001 0.000 0.283 222 K C -0.720 175.872 176.600 -0.013 0.000 1.042 222 K CA -0.458 55.827 56.287 -0.003 0.000 0.958 222 K CB 0.643 33.144 32.500 0.001 0.000 0.984 222 K HN 0.166 nan 8.250 nan 0.000 0.473 223 V N 4.161 124.056 119.914 -0.031 0.000 2.531 223 V HA 0.286 4.405 4.120 -0.001 0.000 0.301 223 V C 0.218 176.276 176.094 -0.060 0.000 1.034 223 V CA -0.883 61.396 62.300 -0.035 0.000 0.865 223 V CB 1.302 33.108 31.823 -0.029 0.000 0.995 223 V HN 0.850 nan 8.190 nan 0.000 0.424 224 R N 2.719 123.194 120.500 -0.041 0.000 3.416 224 R HA -0.216 4.123 4.340 -0.001 0.000 0.263 224 R C 0.480 176.750 176.300 -0.050 0.000 1.053 224 R CA 0.878 56.952 56.100 -0.044 0.000 0.705 224 R CB -1.218 29.047 30.300 -0.058 0.000 1.124 224 R HN 1.059 nan 8.270 nan 0.000 0.444 225 D N -0.665 119.716 120.400 -0.032 0.000 2.911 225 D HA -0.176 4.463 4.640 -0.001 0.000 0.227 225 D C -0.839 175.447 176.300 -0.024 0.000 1.164 225 D CA 1.696 55.685 54.000 -0.017 0.000 0.782 225 D CB -0.039 40.760 40.800 -0.002 0.000 1.094 225 D HN 0.379 nan 8.370 nan 0.000 0.425 226 Q N -0.958 118.804 119.800 -0.063 0.000 2.330 226 Q HA 0.709 5.048 4.340 -0.001 0.000 0.269 226 Q C 0.572 176.556 176.000 -0.027 0.000 1.022 226 Q CA 0.107 55.865 55.803 -0.075 0.000 0.796 226 Q CB 1.757 30.310 28.738 -0.309 0.000 1.271 226 Q HN 0.119 nan 8.270 nan 0.000 0.450 227 A N 2.043 124.887 122.820 0.040 0.000 2.147 227 A HA 0.301 4.620 4.320 -0.001 0.000 0.211 227 A C 0.986 178.625 177.584 0.090 0.000 1.160 227 A CA 0.785 52.854 52.037 0.054 0.000 0.781 227 A CB 0.079 19.116 19.000 0.062 0.000 0.842 227 A HN 0.649 nan 8.150 nan 0.000 0.475 228 G N -0.430 108.468 108.800 0.162 0.000 2.616 228 G HA2 0.505 4.465 3.960 -0.001 0.000 0.268 228 G HA3 0.505 4.465 3.960 -0.001 0.000 0.268 228 G C -0.171 174.889 174.900 0.266 0.000 1.213 228 G CA -0.460 44.802 45.100 0.271 0.000 0.926 228 G HN 0.231 nan 8.290 nan 0.000 0.523 229 R N -0.838 119.848 120.500 0.310 0.000 2.774 229 R HA 0.520 4.859 4.340 -0.001 0.000 0.272 229 R C -1.193 175.302 176.300 0.326 0.000 1.000 229 R CA -0.824 55.455 56.100 0.298 0.000 0.906 229 R CB 2.129 32.499 30.300 0.116 0.000 1.227 229 R HN 0.565 nan 8.270 nan 0.000 0.468 230 M N 1.890 121.636 119.600 0.244 0.000 2.213 230 M HA 0.382 4.861 4.480 -0.001 0.000 0.286 230 M C -1.426 174.611 176.300 -0.439 0.000 1.008 230 M CA -0.605 54.630 55.300 -0.109 0.000 0.937 230 M CB 1.865 34.340 32.600 -0.207 0.000 1.600 230 M HN 0.342 nan 8.290 nan 0.000 0.450 231 N N 3.121 121.585 118.700 -0.394 0.000 2.430 231 N HA 0.461 5.200 4.740 -0.001 0.000 0.292 231 N C -1.833 173.161 175.510 -0.860 0.000 1.051 231 N CA -0.106 52.654 53.050 -0.483 0.000 0.917 231 N CB 1.157 39.580 38.487 -0.106 0.000 1.164 231 N HN 0.430 nan 8.380 nan 0.000 0.484 232 Y N 1.176 121.068 120.300 -0.681 0.000 2.387 232 Y HA 0.477 5.027 4.550 -0.001 0.000 0.336 232 Y C -0.358 174.855 175.900 -1.146 0.000 1.067 232 Y CA -0.650 56.911 58.100 -0.898 0.000 1.114 232 Y CB 0.968 38.688 38.460 -1.234 0.000 1.208 232 Y HN 0.401 nan 8.280 nan 0.000 0.458 233 Y N 1.108 120.963 120.300 -0.742 0.000 2.634 233 Y HA 0.587 5.137 4.550 -0.001 0.000 0.340 233 Y C -0.608 174.748 175.900 -0.907 0.000 1.058 233 Y CA -1.739 55.886 58.100 -0.791 0.000 1.081 233 Y CB 2.095 39.936 38.460 -1.033 0.000 1.295 233 Y HN 0.706 nan 8.280 nan 0.000 0.487 234 W N -0.864 120.083 121.300 -0.587 0.000 3.005 234 W HA 0.700 5.360 4.660 -0.001 0.000 0.343 234 W C -2.012 174.464 176.519 -0.072 0.000 1.243 234 W CA -0.941 56.221 57.345 -0.305 0.000 1.186 234 W CB 1.415 30.860 29.460 -0.024 0.000 1.453 234 W HN 0.651 nan 8.180 nan 0.000 0.575 235 T N 0.776 115.471 114.554 0.236 0.000 2.786 235 T HA 0.525 4.874 4.350 -0.001 0.000 0.316 235 T C -1.925 172.955 174.700 0.300 0.000 1.503 235 T CA -0.668 61.433 62.100 0.001 0.000 1.019 235 T CB 1.389 70.035 68.868 -0.369 0.000 1.415 235 T HN 0.467 nan 8.240 nan 0.000 0.496 236 L N 3.433 124.805 121.223 0.249 0.000 2.276 236 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 236 L C -0.525 176.466 176.870 0.202 0.000 1.024 236 L CA -0.974 54.030 54.840 0.273 0.000 0.826 236 L CB 1.325 43.553 42.059 0.283 0.000 1.211 236 L HN 0.476 nan 8.230 nan 0.000 0.422 237 L N 4.706 126.057 121.223 0.212 0.000 2.278 237 L HA 0.261 4.601 4.340 -0.001 0.000 0.287 237 L C 0.091 177.063 176.870 0.170 0.000 1.072 237 L CA -0.041 54.913 54.840 0.190 0.000 0.819 237 L CB 0.458 42.659 42.059 0.238 0.000 1.176 237 L HN 0.368 nan 8.230 nan 0.000 0.435 238 K N 6.095 126.575 120.400 0.133 0.000 2.319 238 K HA 0.234 4.553 4.320 -0.001 0.000 0.265 238 K C -2.302 174.352 176.600 0.090 0.000 1.000 238 K CA -1.072 55.280 56.287 0.107 0.000 0.943 238 K CB -0.141 32.411 32.500 0.087 0.000 0.950 238 K HN 0.441 nan 8.250 nan 0.000 0.485 239 P HA -0.054 nan 4.420 nan 0.000 0.261 239 P C 0.556 177.873 177.300 0.028 0.000 1.183 239 P CA 1.107 64.237 63.100 0.051 0.000 0.761 239 P CB 0.578 32.304 31.700 0.043 0.000 0.785 240 G N 2.035 110.837 108.800 0.003 0.000 2.253 240 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.251 240 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.251 240 G C 0.388 175.276 174.900 -0.019 0.000 0.998 240 G CA 0.217 45.306 45.100 -0.019 0.000 0.621 240 G HN 0.600 nan 8.290 nan 0.000 0.524 241 D N 0.703 121.108 120.400 0.009 0.000 2.377 241 D HA 0.607 5.247 4.640 -0.001 0.000 0.245 241 D C 0.403 176.704 176.300 0.002 0.000 1.196 241 D CA 0.708 54.719 54.000 0.019 0.000 0.962 241 D CB 0.752 41.586 40.800 0.055 0.000 1.127 241 D HN 0.101 nan 8.370 nan 0.000 0.471 242 T N 1.277 115.842 114.554 0.018 0.000 2.863 242 T HA 0.488 4.838 4.350 -0.001 0.000 0.285 242 T C -0.378 174.368 174.700 0.076 0.000 1.009 242 T CA -0.559 61.554 62.100 0.021 0.000 0.989 242 T CB 0.881 69.752 68.868 0.006 0.000 1.004 242 T HN 0.323 nan 8.240 nan 0.000 0.455 243 I N 3.354 124.008 120.570 0.140 0.000 2.433 243 I HA 0.599 4.769 4.170 -0.001 0.000 0.292 243 I C -1.346 174.872 176.117 0.168 0.000 1.001 243 I CA -1.245 60.131 61.300 0.127 0.000 1.119 243 I CB 0.794 38.903 38.000 0.181 0.000 1.289 243 I HN 0.603 nan 8.210 nan 0.000 0.438 244 I N 7.406 127.988 120.570 0.020 0.000 2.418 244 I HA 0.337 4.507 4.170 -0.001 0.000 0.287 244 I C -1.191 174.862 176.117 -0.107 0.000 1.008 244 I CA -0.475 60.864 61.300 0.065 0.000 1.104 244 I CB 1.479 39.506 38.000 0.044 0.000 1.264 244 I HN 0.377 nan 8.210 nan 0.000 0.438 245 F N 4.363 124.309 119.950 -0.008 0.000 2.436 245 F HA 0.471 4.998 4.527 -0.001 0.000 0.340 245 F C 0.343 176.105 175.800 -0.063 0.000 1.113 245 F CA -0.488 57.449 58.000 -0.105 0.000 1.022 245 F CB 1.482 40.373 39.000 -0.182 0.000 1.128 245 F HN 0.424 nan 8.300 nan 0.000 0.466 246 E N 2.567 122.808 120.200 0.068 0.000 2.275 246 E HA 0.805 5.155 4.350 -0.001 0.000 0.270 246 E C -1.835 174.724 176.600 -0.070 0.000 0.882 246 E CA -0.735 55.691 56.400 0.044 0.000 0.758 246 E CB 1.903 31.657 29.700 0.090 0.000 1.195 246 E HN 0.784 nan 8.360 nan 0.000 0.419 247 A N 3.348 126.076 122.820 -0.153 0.000 2.597 247 A HA 0.413 4.732 4.320 -0.001 0.000 0.292 247 A C -1.443 175.996 177.584 -0.242 0.000 1.057 247 A CA -0.712 51.103 52.037 -0.370 0.000 0.674 247 A CB 1.205 20.051 19.000 -0.256 0.000 1.278 247 A HN 0.731 nan 8.150 nan 0.000 0.416 248 N N -0.017 118.436 118.700 -0.411 0.000 2.433 248 N HA 0.519 5.258 4.740 -0.001 0.000 0.270 248 N C 0.020 175.169 175.510 -0.602 0.000 1.354 248 N CA 0.292 53.232 53.050 -0.185 0.000 0.889 248 N CB 1.132 39.543 38.487 -0.126 0.000 1.285 248 N HN 1.912 nan 8.380 nan 0.000 0.503 249 G N -0.268 108.071 108.800 -0.769 0.000 2.350 249 G HA2 0.124 4.083 3.960 -0.001 0.000 0.304 249 G HA3 0.124 4.083 3.960 -0.001 0.000 0.304 249 G C -0.490 173.887 174.900 -0.871 0.000 1.421 249 G CA -0.510 43.910 45.100 -1.133 0.000 0.934 249 G HN 0.051 nan 8.290 nan 0.000 0.632 250 N N -2.259 115.558 118.700 -1.472 0.000 2.809 250 N HA -0.220 4.519 4.740 -0.001 0.000 0.244 250 N C 0.622 175.840 175.510 -0.487 0.000 1.018 250 N CA 1.481 53.915 53.050 -1.027 0.000 0.917 250 N CB -0.563 37.492 38.487 -0.720 0.000 1.130 250 N HN 0.963 nan 8.380 nan 0.000 0.591 251 L N 2.406 123.418 121.223 -0.351 0.000 2.360 251 L HA 0.283 4.623 4.340 -0.001 0.000 0.276 251 L C 0.075 176.816 176.870 -0.216 0.000 1.121 251 L CA 0.083 54.775 54.840 -0.246 0.000 0.845 251 L CB 0.465 42.378 42.059 -0.242 0.000 1.143 251 L HN -0.012 nan 8.230 nan 0.000 0.452 252 I N 6.497 126.957 120.570 -0.184 0.000 2.313 252 I HA 0.316 4.485 4.170 -0.001 0.000 0.286 252 I C 0.698 176.756 176.117 -0.097 0.000 1.091 252 I CA -0.338 60.873 61.300 -0.150 0.000 1.216 252 I CB 0.046 37.960 38.000 -0.143 0.000 1.434 252 I HN 0.767 nan 8.210 nan 0.000 0.487 253 A N 9.157 131.819 122.820 -0.265 0.000 2.425 253 A HA 0.512 4.832 4.320 -0.001 0.000 0.242 253 A C -2.307 175.180 177.584 -0.161 0.000 1.077 253 A CA -0.811 50.992 52.037 -0.391 0.000 0.781 253 A CB -0.344 18.145 19.000 -0.851 0.000 1.020 253 A HN 0.392 nan 8.150 nan 0.000 0.494 254 P HA 0.256 nan 4.420 nan 0.000 0.275 254 P C 0.332 177.695 177.300 0.105 0.000 1.227 254 P CA -0.089 63.016 63.100 0.008 0.000 0.781 254 P CB 0.955 32.651 31.700 -0.006 0.000 0.906 255 M N 2.534 122.158 119.600 0.041 0.000 2.971 255 M HA 0.226 4.705 4.480 -0.001 0.000 0.238 255 M C -0.620 175.473 176.300 -0.344 0.000 1.582 255 M CA 0.731 56.029 55.300 -0.004 0.000 1.223 255 M CB 0.609 33.286 32.600 0.129 0.000 1.238 255 M HN 0.120 nan 8.290 nan 0.000 0.568 256 Y N 0.613 120.736 120.300 -0.294 0.000 2.409 256 Y HA 0.730 5.279 4.550 -0.001 0.000 0.339 256 Y C -0.118 175.307 175.900 -0.791 0.000 1.033 256 Y CA -0.783 56.976 58.100 -0.567 0.000 1.094 256 Y CB 1.680 39.830 38.460 -0.516 0.000 1.210 256 Y HN 0.231 nan 8.280 nan 0.000 0.456 257 A N 2.173 124.354 122.820 -1.065 0.000 2.437 257 A HA 0.915 5.234 4.320 -0.001 0.000 0.288 257 A C -1.981 174.891 177.584 -1.188 0.000 1.201 257 A CA -0.692 50.745 52.037 -1.001 0.000 0.795 257 A CB 0.999 19.450 19.000 -0.915 0.000 1.359 257 A HN 0.539 nan 8.150 nan 0.000 0.435 258 F N -0.194 119.567 119.950 -0.316 0.000 2.539 258 F HA 0.602 5.128 4.527 -0.001 0.000 0.328 258 F C 0.543 176.423 175.800 0.132 0.000 1.148 258 F CA -0.495 57.379 58.000 -0.209 0.000 0.940 258 F CB 1.972 40.626 39.000 -0.577 0.000 1.194 258 F HN 0.640 nan 8.300 nan 0.000 0.438 259 A N 5.401 128.496 122.820 0.458 0.000 2.302 259 A HA 0.701 5.020 4.320 -0.001 0.000 0.295 259 A C -0.508 177.275 177.584 0.332 0.000 1.235 259 A CA -0.406 51.838 52.037 0.346 0.000 0.876 259 A CB -0.061 19.054 19.000 0.191 0.000 1.133 259 A HN 0.799 nan 8.150 nan 0.000 0.533 260 L N 2.625 124.018 121.223 0.284 0.000 2.325 260 L HA 0.641 4.980 4.340 -0.001 0.000 0.279 260 L C 0.001 176.961 176.870 0.150 0.000 1.054 260 L CA -0.810 54.191 54.840 0.268 0.000 0.804 260 L CB 1.125 43.325 42.059 0.234 0.000 1.200 260 L HN 0.616 nan 8.230 nan 0.000 0.436 261 R N 2.295 122.850 120.500 0.092 0.000 2.437 261 R HA 0.462 4.802 4.340 -0.001 0.000 0.310 261 R C -0.786 175.473 176.300 -0.068 0.000 0.955 261 R CA -0.748 55.353 56.100 0.001 0.000 0.851 261 R CB 1.189 31.471 30.300 -0.030 0.000 1.161 261 R HN 0.358 nan 8.270 nan 0.000 0.446 262 R N 0.984 121.428 120.500 -0.092 0.000 2.459 262 R HA 0.691 5.031 4.340 -0.001 0.000 0.281 262 R C 0.356 176.473 176.300 -0.305 0.000 1.050 262 R CA -0.475 55.515 56.100 -0.182 0.000 1.055 262 R CB 1.412 31.601 30.300 -0.185 0.000 1.045 262 R HN 0.826 nan 8.270 nan 0.000 0.495 263 G N 0.703 109.256 108.800 -0.411 0.000 2.827 263 G HA2 0.694 4.654 3.960 -0.001 0.000 0.296 263 G HA3 0.694 4.654 3.960 -0.001 0.000 0.296 263 G C -1.530 172.969 174.900 -0.669 0.000 1.362 263 G CA -0.544 44.275 45.100 -0.470 0.000 0.809 263 G HN 0.294 nan 8.290 nan 0.000 0.522 264 F N -1.339 118.602 119.950 -0.015 0.000 2.593 264 F HA 0.616 5.142 4.527 -0.001 0.000 0.320 264 F C 1.107 176.908 175.800 0.002 0.000 1.060 264 F CA 0.244 58.243 58.000 -0.001 0.000 0.940 264 F CB 2.437 41.436 39.000 -0.001 0.000 1.268 264 F HN 1.106 nan 8.300 nan 0.000 0.475 265 G N 0.659 109.582 108.800 0.206 0.000 2.184 265 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.264 265 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.264 265 G C 0.332 175.284 174.900 0.087 0.000 0.975 265 G CA 0.404 45.574 45.100 0.117 0.000 0.642 265 G HN 0.825 nan 8.290 nan 0.000 0.536 266 S N -0.439 115.316 115.700 0.091 0.000 2.661 266 S HA 0.816 5.285 4.470 -0.001 0.000 0.265 266 S C 0.587 175.251 174.600 0.107 0.000 1.225 266 S CA 1.098 59.372 58.200 0.124 0.000 0.986 266 S CB 1.361 64.643 63.200 0.136 0.000 1.008 266 S HN 2.088 nan 8.310 nan 0.000 0.565 267 G N 0.001 108.883 108.800 0.137 0.000 2.325 267 G HA2 0.374 4.333 3.960 -0.001 0.000 0.297 267 G HA3 0.374 4.333 3.960 -0.001 0.000 0.297 267 G C -1.880 173.067 174.900 0.079 0.000 1.448 267 G CA -0.879 44.269 45.100 0.079 0.000 0.838 267 G HN 0.729 nan 8.290 nan 0.000 0.579 268 I N 1.008 121.590 120.570 0.019 0.000 2.377 268 I HA 0.621 4.790 4.170 -0.001 0.000 0.293 268 I C 0.329 176.437 176.117 -0.016 0.000 0.987 268 I CA -0.894 60.398 61.300 -0.013 0.000 1.185 268 I CB 1.633 39.596 38.000 -0.061 0.000 1.341 268 I HN 0.642 nan 8.210 nan 0.000 0.455 269 I N 1.291 121.856 120.570 -0.008 0.000 2.934 269 I HA 0.636 4.805 4.170 -0.001 0.000 0.306 269 I C -0.778 175.311 176.117 -0.046 0.000 1.110 269 I CA -0.469 60.811 61.300 -0.034 0.000 1.019 269 I CB 2.501 40.472 38.000 -0.048 0.000 1.227 269 I HN 0.288 nan 8.210 nan 0.000 0.434 270 T N 2.814 117.332 114.554 -0.060 0.000 2.779 270 T HA 0.575 4.924 4.350 -0.001 0.000 0.280 270 T C -0.485 174.172 174.700 -0.071 0.000 0.987 270 T CA -0.480 61.587 62.100 -0.056 0.000 0.966 270 T CB 1.122 69.967 68.868 -0.040 0.000 0.933 270 T HN 0.725 nan 8.240 nan 0.000 0.442 271 S N 2.039 117.703 115.700 -0.060 0.000 2.550 271 S HA 0.475 4.945 4.470 -0.001 0.000 0.270 271 S C -0.398 174.177 174.600 -0.040 0.000 1.145 271 S CA -0.848 57.315 58.200 -0.061 0.000 0.852 271 S CB 0.919 64.082 63.200 -0.062 0.000 1.119 271 S HN 0.734 nan 8.310 nan 0.000 0.465 272 N N 1.656 120.338 118.700 -0.030 0.000 2.200 272 N HA 0.392 5.131 4.740 -0.001 0.000 0.224 272 N C -0.003 175.506 175.510 -0.002 0.000 1.179 272 N CA -0.067 52.974 53.050 -0.016 0.000 0.877 272 N CB 0.723 39.204 38.487 -0.009 0.000 1.072 272 N HN 0.599 nan 8.380 nan 0.000 0.519 273 A N 0.009 122.828 122.820 -0.001 0.000 2.304 273 A HA 0.681 5.000 4.320 -0.001 0.000 0.271 273 A C 0.139 177.751 177.584 0.045 0.000 1.091 273 A CA -0.458 51.596 52.037 0.028 0.000 0.812 273 A CB 0.443 19.454 19.000 0.019 0.000 1.056 273 A HN 0.248 nan 8.150 nan 0.000 0.489 274 S N 0.491 116.250 115.700 0.099 0.000 2.578 274 S HA 0.467 4.936 4.470 -0.001 0.000 0.283 274 S C -0.001 174.691 174.600 0.153 0.000 1.195 274 S CA -0.469 57.785 58.200 0.090 0.000 1.050 274 S CB 1.066 64.318 63.200 0.088 0.000 1.012 274 S HN 0.728 nan 8.310 nan 0.000 0.511 275 M N 3.905 123.511 119.600 0.010 0.000 2.200 275 M HA 0.249 4.728 4.480 -0.001 0.000 0.355 275 M C -0.659 175.590 176.300 -0.085 0.000 1.283 275 M CA 0.809 56.115 55.300 0.010 0.000 1.124 275 M CB -0.118 32.446 32.600 -0.060 0.000 1.625 275 M HN 0.660 nan 8.290 nan 0.000 0.463 276 H N 2.256 121.329 119.070 0.006 0.000 2.949 276 H HA 0.328 4.884 4.556 -0.000 0.000 0.356 276 H C -0.826 174.508 175.328 0.010 0.000 1.212 276 H CA -0.871 55.181 56.048 0.007 0.000 1.136 276 H CB 1.461 31.231 29.762 0.013 0.000 1.869 276 H HN 0.538 nan 8.280 nan 0.000 0.556 277 E N 2.127 122.406 120.200 0.132 0.000 1.979 277 E HA 0.177 4.526 4.350 -0.001 0.000 0.285 277 E C -0.325 176.322 176.600 0.079 0.000 1.188 277 E CA -0.093 56.353 56.400 0.076 0.000 1.214 277 E CB -0.636 29.092 29.700 0.048 0.000 1.210 277 E HN 0.387 nan 8.360 nan 0.000 0.477 278 c N 0.332 118.982 118.600 0.083 0.000 2.889 278 c HA 0.712 5.281 4.570 -0.001 0.000 0.307 278 c C -0.023 174.102 174.090 0.059 0.000 1.251 278 c CA -1.298 55.068 56.329 0.063 0.000 1.593 278 c CB 1.224 43.769 42.510 0.059 0.000 2.104 278 c HN 0.416 nan 8.230 nan 0.000 0.476 279 N N -0.255 118.473 118.700 0.046 0.000 2.292 279 N HA 0.813 5.553 4.740 -0.001 0.000 0.303 279 N C -0.947 174.586 175.510 0.038 0.000 1.140 279 N CA 0.263 53.340 53.050 0.045 0.000 0.788 279 N CB 2.326 40.834 38.487 0.035 0.000 1.361 279 N HN 1.076 nan 8.380 nan 0.000 0.489 280 T N 0.187 114.764 114.554 0.038 0.000 2.769 280 T HA 0.389 4.739 4.350 -0.001 0.000 0.306 280 T C -0.314 174.394 174.700 0.014 0.000 1.400 280 T CA -0.435 61.679 62.100 0.022 0.000 1.007 280 T CB 0.933 69.811 68.868 0.016 0.000 1.392 280 T HN 0.515 nan 8.240 nan 0.000 0.500 281 K N 0.056 120.457 120.400 0.001 0.000 2.367 281 K HA 0.301 4.620 4.320 -0.001 0.000 0.195 281 K C 0.135 176.720 176.600 -0.026 0.000 1.060 281 K CA 0.033 56.316 56.287 -0.006 0.000 1.022 281 K CB 0.682 33.180 32.500 -0.004 0.000 0.894 281 K HN 0.448 nan 8.250 nan 0.000 0.540 282 c N 1.931 120.511 118.600 -0.032 0.000 2.397 282 c HA 0.433 5.002 4.570 -0.001 0.000 0.325 282 c C -1.386 172.654 174.090 -0.084 0.000 1.201 282 c CA -0.495 55.801 56.329 -0.055 0.000 1.377 282 c CB 0.725 43.218 42.510 -0.028 0.000 2.038 282 c HN 0.287 nan 8.230 nan 0.000 0.457 283 Q N 3.273 122.975 119.800 -0.162 0.000 2.353 283 Q HA 0.760 5.099 4.340 -0.001 0.000 0.268 283 Q C -0.139 175.717 176.000 -0.239 0.000 1.045 283 Q CA 0.051 55.721 55.803 -0.221 0.000 0.811 283 Q CB 1.959 30.448 28.738 -0.416 0.000 1.305 283 Q HN 0.914 nan 8.270 nan 0.000 0.447 284 T N 0.267 114.692 114.554 -0.215 0.000 2.916 284 T HA 0.588 4.937 4.350 -0.001 0.000 0.292 284 T C -2.130 172.381 174.700 -0.316 0.000 1.064 284 T CA -2.140 59.800 62.100 -0.268 0.000 1.011 284 T CB 1.513 70.242 68.868 -0.232 0.000 1.152 284 T HN 0.394 nan 8.240 nan 0.000 0.510 285 P HA 0.066 nan 4.420 nan 0.000 0.221 285 P C 1.279 178.404 177.300 -0.292 0.000 1.145 285 P CA 0.818 63.693 63.100 -0.374 0.000 0.795 285 P CB 0.005 31.375 31.700 -0.549 0.000 0.775 286 L N -3.263 117.745 121.223 -0.358 0.000 2.416 286 L HA 0.321 4.660 4.340 -0.001 0.000 0.216 286 L C 1.221 177.877 176.870 -0.356 0.000 1.098 286 L CA 0.338 54.986 54.840 -0.321 0.000 0.840 286 L CB -0.377 41.445 42.059 -0.395 0.000 0.981 286 L HN 0.053 nan 8.230 nan 0.000 0.462 287 G N -0.795 107.800 108.800 -0.341 0.000 2.321 287 G HA2 0.457 4.417 3.960 -0.001 0.000 0.298 287 G HA3 0.457 4.417 3.960 -0.001 0.000 0.298 287 G C -1.845 173.008 174.900 -0.079 0.000 1.385 287 G CA -0.236 44.792 45.100 -0.121 0.000 0.856 287 G HN 0.030 nan 8.290 nan 0.000 0.584 288 A N -0.573 122.263 122.820 0.027 0.000 2.302 288 A HA 0.845 5.165 4.320 -0.001 0.000 0.285 288 A C -0.060 177.560 177.584 0.061 0.000 1.105 288 A CA -0.384 51.663 52.037 0.016 0.000 0.816 288 A CB 0.432 nan 19.000 nan 0.000 1.067 288 A HN 0.838 nan 8.150 nan 0.000 0.489 289 I N 1.201 121.791 120.570 0.034 0.000 2.474 289 I HA 0.306 4.475 4.170 -0.001 0.000 0.294 289 I C -0.488 175.645 176.117 0.028 0.000 1.005 289 I CA -0.581 60.749 61.300 0.051 0.000 1.113 289 I CB 2.220 40.250 38.000 0.049 0.000 1.289 289 I HN 0.728 nan 8.210 nan 0.000 0.436 290 N N 4.004 122.722 118.700 0.029 0.000 2.617 290 N HA 0.441 5.180 4.740 -0.001 0.000 0.263 290 N C -1.457 174.063 175.510 0.017 0.000 1.074 290 N CA -0.101 52.959 53.050 0.017 0.000 0.841 290 N CB 1.216 39.712 38.487 0.014 0.000 1.221 290 N HN 0.621 nan 8.380 nan 0.000 0.529 291 S N 1.257 116.966 115.700 0.014 0.000 2.588 291 S HA 0.556 5.025 4.470 -0.001 0.000 0.269 291 S C -0.425 174.177 174.600 0.003 0.000 1.157 291 S CA -0.513 57.695 58.200 0.013 0.000 0.824 291 S CB 1.019 64.233 63.200 0.024 0.000 1.126 291 S HN 0.266 nan 8.310 nan 0.000 0.464 292 S N 1.246 116.946 115.700 -0.000 0.000 2.603 292 S HA 0.372 4.842 4.470 -0.001 0.000 0.232 292 S C 0.175 174.762 174.600 -0.022 0.000 1.016 292 S CA -0.401 57.792 58.200 -0.012 0.000 0.976 292 S CB -0.141 63.054 63.200 -0.009 0.000 0.921 292 S HN 0.586 nan 8.310 nan 0.000 0.516 293 L N 3.403 124.621 121.223 -0.009 0.000 2.483 293 L HA 0.140 4.479 4.340 -0.001 0.000 0.276 293 L C -0.957 175.872 176.870 -0.069 0.000 1.213 293 L CA -1.235 53.598 54.840 -0.011 0.000 0.843 293 L CB 0.047 42.126 42.059 0.033 0.000 1.107 293 L HN 0.020 nan 8.230 nan 0.000 0.487 294 P HA -0.133 nan 4.420 nan 0.000 0.219 294 P C -0.356 176.612 177.300 -0.554 0.000 1.150 294 P CA 1.483 64.320 63.100 -0.438 0.000 0.814 294 P CB 0.190 31.489 31.700 -0.668 0.000 0.787 295 Y N -0.398 119.903 120.300 0.002 0.000 2.633 295 Y HA 0.566 5.114 4.550 -0.002 0.000 0.339 295 Y C 0.369 176.275 175.900 0.010 0.000 1.045 295 Y CA -1.094 57.005 58.100 -0.003 0.000 1.098 295 Y CB 1.265 39.707 38.460 -0.030 0.000 1.296 295 Y HN -0.164 nan 8.280 nan 0.000 0.494 296 Q N -0.140 119.778 119.800 0.196 0.000 2.391 296 Q HA 0.411 4.751 4.340 -0.001 0.000 0.279 296 Q C -1.404 174.661 176.000 0.109 0.000 1.028 296 Q CA -0.948 54.944 55.803 0.147 0.000 0.836 296 Q CB 1.517 30.352 28.738 0.162 0.000 1.414 296 Q HN 0.568 nan 8.270 nan 0.000 0.397 297 N N 1.781 120.538 118.700 0.095 0.000 2.338 297 N HA 0.221 4.960 4.740 -0.001 0.000 0.251 297 N C -0.201 175.476 175.510 0.279 0.000 1.199 297 N CA -0.208 52.867 53.050 0.041 0.000 0.879 297 N CB 0.101 38.558 38.487 -0.050 0.000 1.159 297 N HN 0.736 nan 8.380 nan 0.000 0.514 298 I N -0.520 120.241 120.570 0.319 0.000 2.206 298 I HA -0.016 4.153 4.170 -0.001 0.000 0.239 298 I C 0.511 176.779 176.117 0.252 0.000 1.078 298 I CA 0.995 62.453 61.300 0.263 0.000 1.367 298 I CB -0.056 38.065 38.000 0.201 0.000 1.078 298 I HN 0.290 nan 8.210 nan 0.000 0.413 299 H N -0.387 118.709 119.070 0.044 0.000 3.094 299 H HA 0.166 4.721 4.556 -0.002 0.000 0.346 299 H C -2.290 172.620 175.328 -0.698 0.000 1.238 299 H CA -1.117 54.735 56.048 -0.328 0.000 1.209 299 H CB 2.607 32.238 29.762 -0.219 0.000 1.911 299 H HN -0.235 nan 8.280 nan 0.000 0.540 300 P HA -0.022 nan 4.420 nan 0.000 0.227 300 P C 0.197 177.405 177.300 -0.154 0.000 1.161 300 P CA 0.259 62.898 63.100 -0.768 0.000 0.788 300 P CB 0.930 32.167 31.700 -0.772 0.000 0.822 301 V N 2.284 122.288 119.914 0.150 0.000 2.408 301 V HA 0.236 4.356 4.120 -0.001 0.000 0.267 301 V C 0.687 176.758 176.094 -0.039 0.000 1.047 301 V CA 0.238 62.573 62.300 0.059 0.000 0.937 301 V CB 0.412 32.259 31.823 0.039 0.000 0.999 301 V HN 0.250 nan 8.190 nan 0.000 0.472 302 T N 3.760 118.280 114.554 -0.056 0.000 2.893 302 T HA 0.731 5.080 4.350 -0.001 0.000 0.293 302 T C -0.963 173.673 174.700 -0.106 0.000 1.027 302 T CA -0.761 61.289 62.100 -0.083 0.000 0.988 302 T CB 2.003 70.849 68.868 -0.036 0.000 1.043 302 T HN 0.208 nan 8.240 nan 0.000 0.461 303 I N 2.368 122.837 120.570 -0.168 0.000 2.436 303 I HA 0.700 4.869 4.170 -0.001 0.000 0.289 303 I C 1.121 177.151 176.117 -0.144 0.000 1.010 303 I CA 0.362 61.548 61.300 -0.190 0.000 1.098 303 I CB 0.658 38.414 38.000 -0.407 0.000 1.266 303 I HN 1.300 nan 8.210 nan 0.000 0.434 304 G N 7.184 115.939 108.800 -0.075 0.000 2.501 304 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.213 304 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.213 304 G C -0.580 174.304 174.900 -0.027 0.000 1.158 304 G CA -0.645 44.428 45.100 -0.044 0.000 1.079 304 G HN 0.550 nan 8.290 nan 0.000 0.586 305 E N 0.237 120.422 120.200 -0.025 0.000 2.141 305 E HA 0.548 4.897 4.350 -0.001 0.000 0.259 305 E C -0.646 175.943 176.600 -0.019 0.000 0.883 305 E CA -0.475 55.913 56.400 -0.019 0.000 0.744 305 E CB 1.260 30.950 29.700 -0.017 0.000 1.150 305 E HN 0.663 nan 8.360 nan 0.000 0.420 306 c N 2.839 121.431 118.600 -0.014 0.000 2.913 306 c HA 0.594 5.163 4.570 -0.001 0.000 0.322 306 c C -2.159 171.931 174.090 0.000 0.000 1.292 306 c CA -1.564 54.763 56.329 -0.004 0.000 1.649 306 c CB 1.113 43.624 42.510 0.003 0.000 2.139 306 c HN 0.600 nan 8.230 nan 0.000 0.475 307 P HA 0.320 nan 4.420 nan 0.000 0.274 307 P C -1.071 176.255 177.300 0.043 0.000 1.246 307 P CA -0.468 62.631 63.100 -0.002 0.000 0.795 307 P CB 0.453 32.167 31.700 0.023 0.000 1.006 308 K N 1.535 121.949 120.400 0.024 0.000 2.339 308 K HA 0.094 4.414 4.320 -0.001 0.000 0.286 308 K C -0.729 175.993 176.600 0.202 0.000 1.050 308 K CA -0.303 56.047 56.287 0.106 0.000 0.956 308 K CB -0.171 32.380 32.500 0.086 0.000 0.990 308 K HN 0.318 nan 8.250 nan 0.000 0.475 309 Y N 4.031 124.379 120.300 0.080 0.000 2.425 309 Y HA 0.358 4.907 4.550 -0.002 0.000 0.331 309 Y C -0.761 175.182 175.900 0.073 0.000 1.157 309 Y CA 0.181 58.323 58.100 0.069 0.000 1.372 309 Y CB 0.699 39.179 38.460 0.033 0.000 1.253 309 Y HN 0.358 nan 8.280 nan 0.000 0.536 310 V N 7.423 126.901 119.914 -0.725 0.000 3.087 310 V HA 0.318 4.437 4.120 -0.001 0.000 0.306 310 V C 0.180 175.810 176.094 -0.773 0.000 1.187 310 V CA -1.025 60.944 62.300 -0.553 0.000 0.999 310 V CB 2.391 34.051 31.823 -0.272 0.000 1.049 310 V HN 0.842 nan 8.190 nan 0.000 0.431 311 R N 1.026 121.245 120.500 -0.469 0.000 2.313 311 R HA 0.140 4.479 4.340 -0.001 0.000 0.199 311 R C 0.605 176.780 176.300 -0.208 0.000 0.958 311 R CA 0.016 55.930 56.100 -0.310 0.000 1.047 311 R CB 0.094 30.303 30.300 -0.152 0.000 0.955 311 R HN 0.620 nan 8.270 nan 0.000 0.481 312 S N 0.580 116.146 115.700 -0.224 0.000 2.558 312 S HA 0.080 4.549 4.470 -0.001 0.000 0.288 312 S C 1.099 175.629 174.600 -0.118 0.000 1.318 312 S CA -0.100 58.001 58.200 -0.165 0.000 1.056 312 S CB 1.537 64.615 63.200 -0.202 0.000 0.853 312 S HN 0.367 nan 8.310 nan 0.000 0.505 313 A N 2.471 125.242 122.820 -0.082 0.000 2.044 313 A HA 0.248 4.567 4.320 -0.001 0.000 0.213 313 A C 0.784 178.341 177.584 -0.045 0.000 1.169 313 A CA 0.583 52.590 52.037 -0.051 0.000 0.724 313 A CB 0.123 19.101 19.000 -0.037 0.000 0.840 313 A HN 0.673 nan 8.150 nan 0.000 0.463 314 K N -0.303 120.061 120.400 -0.060 0.000 2.543 314 K HA 0.609 4.928 4.320 -0.001 0.000 0.255 314 K C -2.221 174.336 176.600 -0.070 0.000 0.934 314 K CA -0.513 55.744 56.287 -0.050 0.000 0.810 314 K CB 1.224 33.702 32.500 -0.036 0.000 1.315 314 K HN 0.131 nan 8.250 nan 0.000 0.433 315 L N 4.653 125.842 121.223 -0.057 0.000 2.529 315 L HA 0.422 4.762 4.340 -0.001 0.000 0.258 315 L C -0.841 176.020 176.870 -0.016 0.000 1.032 315 L CA -0.540 54.259 54.840 -0.068 0.000 0.899 315 L CB 1.662 43.645 42.059 -0.126 0.000 1.174 315 L HN 0.536 nan 8.230 nan 0.000 0.458 316 R N 3.308 123.801 120.500 -0.012 0.000 2.393 316 R HA 0.588 4.927 4.340 -0.001 0.000 0.315 316 R C -0.960 175.346 176.300 0.010 0.000 0.952 316 R CA -0.545 55.559 56.100 0.007 0.000 0.842 316 R CB 1.822 32.124 30.300 0.004 0.000 1.163 316 R HN 0.497 nan 8.270 nan 0.000 0.450 317 M N 5.587 125.202 119.600 0.024 0.000 2.157 317 M HA 0.208 4.688 4.480 -0.001 0.000 0.354 317 M C -0.748 175.569 176.300 0.028 0.000 1.170 317 M CA -0.643 54.672 55.300 0.025 0.000 1.060 317 M CB 1.515 34.136 32.600 0.035 0.000 1.615 317 M HN 0.479 nan 8.290 nan 0.000 0.460 318 V N 5.954 125.882 119.914 0.023 0.000 2.614 318 V HA 0.247 4.366 4.120 -0.001 0.000 0.291 318 V C 0.792 176.906 176.094 0.033 0.000 1.049 318 V CA 0.937 63.256 62.300 0.031 0.000 1.038 318 V CB 1.280 33.116 31.823 0.021 0.000 0.980 318 V HN 1.117 nan 8.190 nan 0.000 0.481 319 T N 2.729 117.314 114.554 0.052 0.000 3.058 319 T HA 0.363 4.712 4.350 -0.001 0.000 0.247 319 T C 1.092 175.804 174.700 0.020 0.000 0.987 319 T CA 0.511 62.633 62.100 0.037 0.000 1.062 319 T CB -0.186 68.714 68.868 0.053 0.000 1.048 319 T HN 0.931 nan 8.240 nan 0.000 0.468 320 G N 2.379 111.218 108.800 0.066 0.000 2.624 320 G HA2 0.623 4.582 3.960 -0.001 0.000 0.217 320 G HA3 0.623 4.582 3.960 -0.001 0.000 0.217 320 G C -0.193 174.732 174.900 0.042 0.000 1.506 320 G CA -0.355 44.766 45.100 0.035 0.000 1.072 320 G HN 0.722 nan 8.290 nan 0.000 0.568 321 L N -3.373 117.891 121.223 0.067 0.000 2.183 321 L HA 0.697 5.036 4.340 -0.001 0.000 0.253 321 L C 0.371 177.250 176.870 0.015 0.000 1.048 321 L CA -1.349 53.497 54.840 0.011 0.000 0.890 321 L CB 1.485 43.518 42.059 -0.042 0.000 1.476 321 L HN 0.365 nan 8.230 nan 0.000 0.455 322 R N 1.603 122.081 120.500 -0.036 0.000 2.473 322 R HA 0.001 4.340 4.340 -0.001 0.000 0.315 322 R C -0.447 175.861 176.300 0.014 0.000 0.972 322 R CA 0.050 56.136 56.100 -0.023 0.000 1.047 322 R CB -0.067 30.198 30.300 -0.059 0.000 0.932 322 R HN 0.696 nan 8.270 nan 0.000 0.411 323 N N 4.783 123.499 118.700 0.027 0.000 2.411 323 N HA 0.114 4.854 4.740 -0.001 0.000 0.259 323 N C -0.968 174.565 175.510 0.039 0.000 1.103 323 N CA -0.075 52.994 53.050 0.031 0.000 0.954 323 N CB 0.521 39.013 38.487 0.008 0.000 1.085 323 N HN 0.527 nan 8.380 nan 0.000 0.485 324 I N 5.600 126.212 120.570 0.070 0.000 2.698 324 I HA 0.231 4.400 4.170 -0.001 0.000 0.276 324 I C -1.644 174.485 176.117 0.020 0.000 1.166 324 I CA -1.592 59.746 61.300 0.063 0.000 1.101 324 I CB 1.695 39.773 38.000 0.129 0.000 1.305 324 I HN 0.480 nan 8.210 nan 0.000 0.526 325 P HA -0.147 nan 4.420 nan 0.000 0.218 325 P C 0.826 178.111 177.300 -0.026 0.000 1.148 325 P CA 0.940 64.023 63.100 -0.028 0.000 0.822 325 P CB 0.226 31.912 31.700 -0.024 0.000 0.784 326 A N -0.800 122.012 122.820 -0.013 0.000 2.519 326 A HA -0.208 4.111 4.320 -0.001 0.000 0.297 326 A C 0.485 178.059 177.584 -0.017 0.000 1.472 326 A CA 0.875 52.904 52.037 -0.014 0.000 0.739 326 A CB -2.038 16.947 19.000 -0.025 0.000 1.096 326 A HN 0.410 nan 8.150 nan 0.000 0.414 327 R N 0.000 120.492 120.500 -0.013 0.000 2.786 327 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 327 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 327 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535