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 3cg1_1_B DATA FIRST_RESID 32 DATA SEQUENCE EVTLIVFHAG SLSVPFQEVE KEFSEYAERN LGIKVSFQDE ASGSVMAVRK DATA SEQUENCE VTDLGRKADV IGVADYTLIP QLLIPNYTDF YVLFATNEIV IAFTDKSRYV DATA SEQUENCE EEMKSNPDKW YEILAREDVR FGFSDPNQDP CGYRSLMVIK LADLYYGKEI DATA SEQUENCE FKELIEENTN IYSNGTQIYA PKEITVNPGK IVIRPKETDL LGLVESGSID DATA SEQUENCE YIFIYKSVAK QHNLSYITLP SEINLGDFSK EKFYGQISIT LGSTGKTIKA DATA SEQUENCE KPIVYGVTVL KDAPNREVAI EFLRYLLSEN GKRIFEKNHQ DFL 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.570 176.600 -0.050 0.000 1.382 32 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 32 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 33 V N 3.496 123.367 119.914 -0.072 0.000 2.656 33 V HA 0.679 5.007 4.120 0.346 0.000 0.307 33 V C -0.514 175.496 176.094 -0.139 0.000 1.051 33 V CA -0.608 61.642 62.300 -0.084 0.000 0.893 33 V CB 2.325 34.105 31.823 -0.071 0.000 0.999 33 V HN 0.792 nan 8.190 nan 0.000 0.426 34 T N 6.130 120.606 114.554 -0.130 0.000 2.809 34 T HA 0.536 5.094 4.350 0.346 0.000 0.296 34 T C -0.280 174.308 174.700 -0.187 0.000 1.015 34 T CA -0.252 61.746 62.100 -0.170 0.000 0.954 34 T CB 0.510 69.328 68.868 -0.083 0.000 0.950 34 T HN 0.336 nan 8.240 nan 0.000 0.450 35 L N 4.154 125.174 121.223 -0.339 0.000 2.331 35 L HA 0.477 5.025 4.340 0.346 0.000 0.278 35 L C 0.061 176.869 176.870 -0.102 0.000 1.106 35 L CA -0.609 54.076 54.840 -0.258 0.000 0.824 35 L CB 0.722 42.527 42.059 -0.424 0.000 1.142 35 L HN 0.521 nan 8.230 nan 0.000 0.443 36 I N 4.115 124.636 120.570 -0.082 0.000 2.304 36 I HA 0.259 4.637 4.170 0.346 0.000 0.291 36 I C -0.505 175.542 176.117 -0.116 0.000 1.018 36 I CA -0.406 60.852 61.300 -0.070 0.000 1.260 36 I CB 1.404 39.314 38.000 -0.150 0.000 1.390 36 I HN 0.212 nan 8.210 nan 0.000 0.475 37 V N 7.111 127.058 119.914 0.054 0.000 2.483 37 V HA 0.412 4.740 4.120 0.346 0.000 0.297 37 V C -0.595 175.738 176.094 0.398 0.000 1.027 37 V CA -0.587 61.811 62.300 0.163 0.000 0.855 37 V CB 1.492 33.483 31.823 0.279 0.000 0.995 37 V HN 0.319 nan 8.190 nan 0.000 0.424 38 F N 5.175 125.235 119.950 0.184 0.000 2.427 38 F HA 0.681 5.407 4.527 0.331 0.000 0.346 38 F C 0.475 176.355 175.800 0.134 0.000 1.120 38 F CA -0.939 57.109 58.000 0.080 0.000 1.033 38 F CB 1.060 40.078 39.000 0.029 0.000 1.126 38 F HN 0.707 nan 8.300 nan 0.000 0.462 39 H N 0.204 119.414 119.070 0.234 0.000 3.016 39 H HA 0.767 5.364 4.556 0.068 0.000 0.362 39 H C -1.049 174.282 175.328 0.005 0.000 1.233 39 H CA -1.338 54.759 56.048 0.081 0.000 1.124 39 H CB 1.272 30.998 29.762 -0.061 0.000 1.850 39 H HN 0.677 nan 8.280 nan 0.000 0.549 40 A N 0.643 123.529 122.820 0.110 0.000 2.561 40 A HA 0.207 4.734 4.320 0.346 0.000 0.234 40 A C 1.596 179.266 177.584 0.143 0.000 1.055 40 A CA 0.610 52.682 52.037 0.058 0.000 0.756 40 A CB -0.442 18.566 19.000 0.013 0.000 0.986 40 A HN 0.962 nan 8.150 nan 0.000 0.505 41 G N 0.734 109.580 108.800 0.075 0.000 2.442 41 G HA2 -0.209 3.959 3.960 0.346 0.000 0.219 41 G HA3 -0.209 3.959 3.960 0.346 0.000 0.219 41 G C 1.712 176.706 174.900 0.157 0.000 1.141 41 G CA 1.411 46.572 45.100 0.102 0.000 0.763 41 G HN 1.344 nan 8.290 nan 0.000 0.554 42 S N 0.208 116.014 115.700 0.176 0.000 2.474 42 S HA 0.107 4.785 4.470 0.346 0.000 0.235 42 S C 2.035 176.698 174.600 0.105 0.000 0.997 42 S CA 0.519 58.826 58.200 0.178 0.000 0.949 42 S CB -0.191 63.117 63.200 0.181 0.000 0.766 42 S HN 0.283 nan 8.310 nan 0.000 0.517 43 L N 1.213 122.491 121.223 0.091 0.000 2.591 43 L HA 0.141 4.689 4.340 0.346 0.000 0.228 43 L C 2.330 179.097 176.870 -0.172 0.000 1.133 43 L CA 0.063 54.832 54.840 -0.119 0.000 0.880 43 L CB -0.460 41.325 42.059 -0.458 0.000 1.033 43 L HN 0.289 nan 8.230 nan 0.000 0.450 44 S N 0.047 115.774 115.700 0.045 0.000 2.359 44 S HA -0.197 4.480 4.470 0.346 0.000 0.223 44 S C 2.043 176.669 174.600 0.044 0.000 1.039 44 S CA 1.587 59.858 58.200 0.118 0.000 1.042 44 S CB -0.208 63.118 63.200 0.211 0.000 0.915 44 S HN 0.213 nan 8.310 nan 0.000 0.439 45 V N 3.265 123.191 119.914 0.019 0.000 2.261 45 V HA -0.115 4.213 4.120 0.346 0.000 0.246 45 V C -0.443 175.588 176.094 -0.104 0.000 1.047 45 V CA 1.887 64.168 62.300 -0.031 0.000 1.015 45 V CB -1.754 30.041 31.823 -0.047 0.000 0.642 45 V HN 0.423 nan 8.190 nan 0.000 0.446 46 P HA -0.134 nan 4.420 nan 0.000 0.217 46 P C 1.711 178.973 177.300 -0.064 0.000 1.151 46 P CA 1.478 64.344 63.100 -0.390 0.000 0.828 46 P CB -0.135 30.828 31.700 -1.228 0.000 0.788 47 F N 0.892 120.712 119.950 -0.216 0.000 2.171 47 F HA -0.109 4.621 4.527 0.338 0.000 0.300 47 F C 2.860 178.591 175.800 -0.115 0.000 1.090 47 F CA 0.986 58.922 58.000 -0.106 0.000 1.293 47 F CB -1.292 37.542 39.000 -0.277 0.000 1.013 47 F HN -0.010 nan 8.300 nan 0.000 0.486 48 Q N 0.139 119.972 119.800 0.055 0.000 2.096 48 Q HA -0.268 4.280 4.340 0.346 0.000 0.204 48 Q C 2.224 178.215 176.000 -0.015 0.000 0.982 48 Q CA 2.077 57.881 55.803 0.001 0.000 0.850 48 Q CB -0.240 28.512 28.738 0.023 0.000 0.901 48 Q HN 0.532 nan 8.270 nan 0.000 0.422 49 E N -0.934 119.263 120.200 -0.004 0.000 2.107 49 E HA -0.126 4.432 4.350 0.346 0.000 0.191 49 E C 1.921 178.556 176.600 0.058 0.000 0.982 49 E CA 0.979 57.387 56.400 0.014 0.000 0.809 49 E CB 0.224 29.919 29.700 -0.009 0.000 0.756 49 E HN 0.250 nan 8.360 nan 0.000 0.459 50 V N 1.323 121.276 119.914 0.065 0.000 2.427 50 V HA -0.235 4.093 4.120 0.346 0.000 0.248 50 V C 1.989 178.184 176.094 0.168 0.000 1.051 50 V CA 2.026 64.412 62.300 0.144 0.000 1.048 50 V CB -0.437 31.419 31.823 0.055 0.000 0.666 50 V HN 0.284 nan 8.190 nan 0.000 0.456 51 E N -0.037 120.142 120.200 -0.034 0.000 2.072 51 E HA -0.249 4.309 4.350 0.346 0.000 0.191 51 E C 2.303 178.931 176.600 0.047 0.000 0.985 51 E CA 1.267 57.488 56.400 -0.298 0.000 0.801 51 E CB -0.167 28.894 29.700 -1.066 0.000 0.750 51 E HN 0.501 nan 8.360 nan 0.000 0.452 52 K N 1.186 121.610 120.400 0.040 0.000 2.032 52 K HA -0.219 4.309 4.320 0.346 0.000 0.209 52 K C 1.893 178.560 176.600 0.112 0.000 1.048 52 K CA 1.498 57.841 56.287 0.093 0.000 0.927 52 K CB 0.056 32.592 32.500 0.060 0.000 0.712 52 K HN 0.088 nan 8.250 nan 0.000 0.441 53 E N -0.476 119.798 120.200 0.124 0.000 2.150 53 E HA -0.171 4.387 4.350 0.346 0.000 0.193 53 E C 1.828 178.391 176.600 -0.062 0.000 0.985 53 E CA 0.797 57.261 56.400 0.107 0.000 0.814 53 E CB -0.129 29.720 29.700 0.248 0.000 0.752 53 E HN 0.305 nan 8.360 nan 0.000 0.466 54 F N 1.624 121.442 119.950 -0.220 0.000 2.186 54 F HA -0.143 4.591 4.527 0.346 0.000 0.299 54 F C 2.306 178.095 175.800 -0.019 0.000 1.090 54 F CA 1.092 58.865 58.000 -0.377 0.000 1.307 54 F CB -0.114 38.908 39.000 0.036 0.000 1.019 54 F HN -0.167 nan 8.300 nan 0.000 0.489 55 S N 0.205 115.934 115.700 0.048 0.000 2.383 55 S HA -0.209 4.469 4.470 0.346 0.000 0.229 55 S C 1.843 176.361 174.600 -0.137 0.000 1.030 55 S CA 1.644 59.824 58.200 -0.034 0.000 1.002 55 S CB -0.366 62.914 63.200 0.133 0.000 0.829 55 S HN 0.539 nan 8.310 nan 0.000 0.467 56 E N -0.280 119.870 120.200 -0.083 0.000 2.072 56 E HA -0.151 4.407 4.350 0.346 0.000 0.191 56 E C 1.854 178.381 176.600 -0.121 0.000 0.985 56 E CA 1.103 57.460 56.400 -0.071 0.000 0.801 56 E CB -0.264 29.431 29.700 -0.009 0.000 0.750 56 E HN 0.642 nan 8.360 nan 0.000 0.452 57 Y N 1.531 121.645 120.300 -0.310 0.000 2.165 57 Y HA -0.273 4.485 4.550 0.347 0.000 0.286 57 Y C 2.257 177.934 175.900 -0.371 0.000 1.155 57 Y CA 1.582 59.489 58.100 -0.322 0.000 1.164 57 Y CB -0.309 37.861 38.460 -0.483 0.000 0.978 57 Y HN 0.002 nan 8.280 nan 0.000 0.513 58 A N 0.254 122.788 122.820 -0.477 0.000 1.902 58 A HA -0.218 4.310 4.320 0.346 0.000 0.217 58 A C 2.093 179.488 177.584 -0.316 0.000 1.181 58 A CA 1.990 53.744 52.037 -0.470 0.000 0.623 58 A CB -0.716 17.945 19.000 -0.564 0.000 0.818 58 A HN 0.658 nan 8.150 nan 0.000 0.443 59 E N -1.066 118.984 120.200 -0.251 0.000 2.150 59 E HA -0.171 4.387 4.350 0.346 0.000 0.193 59 E C 2.301 178.792 176.600 -0.182 0.000 0.985 59 E CA 1.013 57.307 56.400 -0.175 0.000 0.814 59 E CB -0.118 29.508 29.700 -0.124 0.000 0.752 59 E HN 0.646 nan 8.360 nan 0.000 0.466 60 R N 0.671 121.033 120.500 -0.229 0.000 2.075 60 R HA -0.035 4.513 4.340 0.346 0.000 0.226 60 R C 1.543 177.685 176.300 -0.264 0.000 1.114 60 R CA 1.296 57.266 56.100 -0.216 0.000 0.972 60 R CB 0.181 30.358 30.300 -0.204 0.000 0.869 60 R HN 0.093 nan 8.270 nan 0.000 0.437 61 N N -0.281 118.164 118.700 -0.425 0.000 2.348 61 N HA 0.050 4.998 4.740 0.346 0.000 0.183 61 N C 1.231 176.588 175.510 -0.255 0.000 1.094 61 N CA 0.412 53.226 53.050 -0.394 0.000 0.885 61 N CB 0.734 38.811 38.487 -0.682 0.000 1.065 61 N HN 0.244 nan 8.380 nan 0.000 0.472 62 L N -0.280 120.799 121.223 -0.240 0.000 2.693 62 L HA 0.320 4.867 4.340 0.346 0.000 0.235 62 L C 0.947 177.759 176.870 -0.097 0.000 1.127 62 L CA -0.017 54.749 54.840 -0.124 0.000 0.914 62 L CB 0.175 42.183 42.059 -0.085 0.000 1.193 62 L HN 0.046 nan 8.230 nan 0.000 0.502 63 G N 2.368 111.100 108.800 -0.115 0.000 2.225 63 G HA2 -0.295 3.873 3.960 0.346 0.000 0.267 63 G HA3 -0.295 3.873 3.960 0.346 0.000 0.267 63 G C 0.145 175.000 174.900 -0.074 0.000 1.024 63 G CA 0.961 46.010 45.100 -0.085 0.000 0.784 63 G HN 0.538 nan 8.290 nan 0.000 0.507 64 I N -4.601 115.915 120.570 -0.091 0.000 2.994 64 I HA 0.773 5.151 4.170 0.346 0.000 0.306 64 I C -0.506 175.552 176.117 -0.097 0.000 1.195 64 I CA -1.759 59.494 61.300 -0.078 0.000 1.001 64 I CB 2.097 40.061 38.000 -0.060 0.000 1.244 64 I HN -0.004 nan 8.210 nan 0.000 0.437 65 K N 3.083 123.435 120.400 -0.081 0.000 2.211 65 K HA 0.659 5.187 4.320 0.346 0.000 0.275 65 K C -1.625 174.915 176.600 -0.099 0.000 1.024 65 K CA -0.501 55.736 56.287 -0.083 0.000 0.887 65 K CB 1.651 34.116 32.500 -0.058 0.000 1.084 65 K HN 0.611 nan 8.250 nan 0.000 0.463 66 V N 4.008 123.849 119.914 -0.123 0.000 2.448 66 V HA 0.293 4.621 4.120 0.346 0.000 0.295 66 V C -0.322 175.648 176.094 -0.207 0.000 1.025 66 V CA -0.626 61.564 62.300 -0.182 0.000 0.859 66 V CB 1.435 33.153 31.823 -0.174 0.000 0.988 66 V HN 0.998 nan 8.190 nan 0.000 0.431 67 S N 4.165 119.699 115.700 -0.276 0.000 2.726 67 S HA 0.892 5.570 4.470 0.346 0.000 0.308 67 S C -1.075 173.274 174.600 -0.419 0.000 1.115 67 S CA -0.682 57.418 58.200 -0.166 0.000 0.965 67 S CB 1.978 65.149 63.200 -0.048 0.000 1.145 67 S HN 0.291 nan 8.310 nan 0.000 0.532 68 F N 0.091 120.044 119.950 0.005 0.000 2.576 68 F HA 0.519 5.267 4.527 0.369 0.000 0.313 68 F C 0.098 175.914 175.800 0.026 0.000 1.078 68 F CA -0.611 57.383 58.000 -0.010 0.000 0.921 68 F CB 2.405 41.391 39.000 -0.024 0.000 1.232 68 F HN 0.666 nan 8.300 nan 0.000 0.459 69 Q N 2.973 122.905 119.800 0.219 0.000 2.560 69 Q HA 0.161 4.709 4.340 0.346 0.000 0.238 69 Q C -1.528 174.621 176.000 0.249 0.000 1.079 69 Q CA -0.372 55.542 55.803 0.184 0.000 0.866 69 Q CB 0.732 29.548 28.738 0.130 0.000 1.153 69 Q HN 0.649 nan 8.270 nan 0.000 0.530 70 D N 3.465 124.022 120.400 0.262 0.000 2.232 70 D HA 0.181 5.029 4.640 0.346 0.000 0.242 70 D C -0.984 175.462 176.300 0.242 0.000 1.093 70 D CA -0.048 54.135 54.000 0.304 0.000 0.845 70 D CB 1.024 41.998 40.800 0.290 0.000 1.124 70 D HN 0.547 nan 8.370 nan 0.000 0.467 71 E N 1.733 122.065 120.200 0.221 0.000 2.216 71 E HA 0.505 5.063 4.350 0.346 0.000 0.260 71 E C -0.921 175.514 176.600 -0.274 0.000 0.880 71 E CA -0.942 55.468 56.400 0.017 0.000 0.765 71 E CB 1.974 31.671 29.700 -0.004 0.000 1.174 71 E HN 0.426 nan 8.360 nan 0.000 0.417 72 A N 2.540 125.165 122.820 -0.325 0.000 2.301 72 A HA 0.732 5.260 4.320 0.346 0.000 0.312 72 A C -0.129 177.306 177.584 -0.249 0.000 1.182 72 A CA -0.300 51.451 52.037 -0.476 0.000 0.826 72 A CB 0.751 19.627 19.000 -0.206 0.000 1.134 72 A HN 0.619 nan 8.150 nan 0.000 0.501 73 S N 0.748 116.316 115.700 -0.219 0.000 2.636 73 S HA 0.715 5.393 4.470 0.346 0.000 0.268 73 S C 0.095 174.639 174.600 -0.094 0.000 1.159 73 S CA -0.257 57.858 58.200 -0.141 0.000 0.815 73 S CB 0.395 63.493 63.200 -0.170 0.000 1.130 73 S HN 1.849 nan 8.310 nan 0.000 0.471 74 G N 0.751 109.508 108.800 -0.072 0.000 2.491 74 G HA2 0.393 4.560 3.960 0.346 0.000 0.238 74 G HA3 0.393 4.560 3.960 0.346 0.000 0.238 74 G C 0.746 175.612 174.900 -0.058 0.000 1.277 74 G CA 0.038 45.104 45.100 -0.056 0.000 0.851 74 G HN 0.858 nan 8.290 nan 0.000 0.573 75 S N 0.667 116.331 115.700 -0.060 0.000 2.400 75 S HA -0.154 4.523 4.470 0.346 0.000 0.232 75 S C 2.579 177.164 174.600 -0.025 0.000 1.025 75 S CA 1.126 59.298 58.200 -0.047 0.000 0.993 75 S CB -0.118 63.033 63.200 -0.081 0.000 0.808 75 S HN 0.417 nan 8.310 nan 0.000 0.478 76 V N 1.406 121.313 119.914 -0.012 0.000 2.358 76 V HA -0.132 4.196 4.120 0.346 0.000 0.246 76 V C 2.277 178.359 176.094 -0.020 0.000 1.047 76 V CA 1.773 64.077 62.300 0.007 0.000 1.035 76 V CB -0.609 31.242 31.823 0.048 0.000 0.658 76 V HN 0.440 nan 8.190 nan 0.000 0.452 77 M N 1.343 120.920 119.600 -0.037 0.000 2.175 77 M HA -0.015 4.672 4.480 0.346 0.000 0.264 77 M C 2.052 178.298 176.300 -0.091 0.000 1.063 77 M CA 1.997 57.258 55.300 -0.065 0.000 1.119 77 M CB -0.841 31.711 32.600 -0.080 0.000 1.377 77 M HN 0.241 nan 8.290 nan 0.000 0.415 78 A N -0.849 121.926 122.820 -0.075 0.000 1.908 78 A HA -0.114 4.414 4.320 0.346 0.000 0.218 78 A C 2.175 179.779 177.584 0.033 0.000 1.181 78 A CA 2.137 54.145 52.037 -0.048 0.000 0.627 78 A CB -1.251 17.765 19.000 0.026 0.000 0.818 78 A HN 0.393 nan 8.150 nan 0.000 0.445 79 V N -0.221 119.699 119.914 0.009 0.000 2.379 79 V HA -0.210 4.118 4.120 0.346 0.000 0.245 79 V C 2.540 178.602 176.094 -0.053 0.000 1.044 79 V CA 2.044 64.338 62.300 -0.010 0.000 1.036 79 V CB -0.781 31.026 31.823 -0.027 0.000 0.664 79 V HN 0.512 nan 8.190 nan 0.000 0.453 80 R N -0.030 120.438 120.500 -0.052 0.000 2.189 80 R HA -0.117 4.431 4.340 0.346 0.000 0.223 80 R C 2.316 178.579 176.300 -0.063 0.000 1.092 80 R CA 0.931 56.995 56.100 -0.060 0.000 0.989 80 R CB -0.253 30.020 30.300 -0.045 0.000 0.876 80 R HN 0.508 nan 8.270 nan 0.000 0.457 81 K N 0.081 120.440 120.400 -0.067 0.000 2.103 81 K HA -0.118 4.409 4.320 0.346 0.000 0.207 81 K C 1.931 178.543 176.600 0.021 0.000 1.048 81 K CA 1.294 57.542 56.287 -0.066 0.000 0.930 81 K CB 0.055 32.422 32.500 -0.223 0.000 0.716 81 K HN 0.025 nan 8.250 nan 0.000 0.444 82 V N 0.813 120.732 119.914 0.009 0.000 2.446 82 V HA -0.174 4.153 4.120 0.346 0.000 0.244 82 V C 2.467 178.387 176.094 -0.290 0.000 1.039 82 V CA 2.141 64.383 62.300 -0.097 0.000 1.045 82 V CB -0.272 31.437 31.823 -0.189 0.000 0.681 82 V HN 0.524 nan 8.190 nan 0.000 0.459 83 T N -2.828 111.526 114.554 -0.332 0.000 2.942 83 T HA -0.100 4.458 4.350 0.346 0.000 0.265 83 T C 1.296 175.977 174.700 -0.032 0.000 1.062 83 T CA 1.452 63.392 62.100 -0.266 0.000 1.139 83 T CB -0.088 68.671 68.868 -0.182 0.000 0.883 83 T HN 0.463 nan 8.240 nan 0.000 0.468 84 D N 0.442 120.825 120.400 -0.029 0.000 2.469 84 D HA 0.258 5.105 4.640 0.346 0.000 0.240 84 D C 1.651 177.958 176.300 0.011 0.000 1.087 84 D CA 0.162 54.165 54.000 0.006 0.000 0.876 84 D CB 0.494 41.292 40.800 -0.003 0.000 1.160 84 D HN 0.351 nan 8.370 nan 0.000 0.497 85 L N 0.514 121.737 121.223 0.001 0.000 2.628 85 L HA 0.276 4.824 4.340 0.346 0.000 0.229 85 L C 1.215 178.104 176.870 0.032 0.000 1.137 85 L CA 0.163 55.007 54.840 0.007 0.000 0.909 85 L CB 0.092 42.140 42.059 -0.017 0.000 1.137 85 L HN 0.026 nan 8.230 nan 0.000 0.470 86 G N 0.872 109.703 108.800 0.050 0.000 2.203 86 G HA2 -0.268 3.900 3.960 0.346 0.000 0.263 86 G HA3 -0.268 3.900 3.960 0.346 0.000 0.263 86 G C 0.322 175.277 174.900 0.092 0.000 1.012 86 G CA 0.022 45.167 45.100 0.076 0.000 0.749 86 G HN 0.232 nan 8.290 nan 0.000 0.512 87 R N 0.096 120.663 120.500 0.112 0.000 2.490 87 R HA 0.439 4.987 4.340 0.346 0.000 0.278 87 R C 0.638 177.045 176.300 0.178 0.000 1.069 87 R CA -0.106 56.103 56.100 0.182 0.000 1.080 87 R CB 0.694 31.171 30.300 0.295 0.000 1.030 87 R HN 0.380 nan 8.270 nan 0.000 0.491 88 K N 0.881 121.365 120.400 0.140 0.000 2.138 88 K HA 0.675 5.203 4.320 0.346 0.000 0.263 88 K C -0.593 175.961 176.600 -0.078 0.000 0.965 88 K CA -0.485 55.834 56.287 0.054 0.000 0.868 88 K CB 1.957 34.484 32.500 0.045 0.000 1.083 88 K HN 0.678 nan 8.250 nan 0.000 0.443 89 A N 1.539 124.249 122.820 -0.184 0.000 2.609 89 A HA 0.333 4.861 4.320 0.346 0.000 0.291 89 A C -0.732 176.723 177.584 -0.216 0.000 1.096 89 A CA -0.687 51.098 52.037 -0.421 0.000 0.684 89 A CB 1.239 19.660 19.000 -0.964 0.000 1.282 89 A HN 0.722 nan 8.150 nan 0.000 0.412 90 D N -0.738 119.541 120.400 -0.202 0.000 2.566 90 D HA 0.218 5.066 4.640 0.346 0.000 0.253 90 D C 0.100 176.380 176.300 -0.032 0.000 0.992 90 D CA 1.393 55.346 54.000 -0.079 0.000 0.940 90 D CB 0.585 41.347 40.800 -0.063 0.000 1.095 90 D HN 0.251 nan 8.370 nan 0.000 0.480 91 V N 2.464 122.355 119.914 -0.038 0.000 2.604 91 V HA 0.336 4.664 4.120 0.346 0.000 0.305 91 V C -0.444 175.703 176.094 0.089 0.000 1.043 91 V CA -0.682 61.662 62.300 0.075 0.000 0.888 91 V CB 2.779 34.715 31.823 0.188 0.000 0.995 91 V HN 0.012 nan 8.190 nan 0.000 0.429 92 I N 3.551 124.199 120.570 0.130 0.000 2.418 92 I HA 0.614 4.992 4.170 0.346 0.000 0.287 92 I C 0.478 176.736 176.117 0.235 0.000 1.008 92 I CA -0.210 61.195 61.300 0.174 0.000 1.104 92 I CB 1.612 39.676 38.000 0.107 0.000 1.264 92 I HN 0.741 nan 8.210 nan 0.000 0.438 93 G N 5.924 114.905 108.800 0.302 0.000 2.487 93 G HA2 0.645 4.812 3.960 0.346 0.000 0.314 93 G HA3 0.645 4.812 3.960 0.346 0.000 0.314 93 G C -0.687 174.338 174.900 0.207 0.000 1.267 93 G CA -0.456 44.837 45.100 0.322 0.000 0.937 93 G HN 0.470 nan 8.290 nan 0.000 0.481 94 V N 0.227 120.243 119.914 0.170 0.000 2.864 94 V HA 0.841 5.169 4.120 0.346 0.000 0.314 94 V C 0.873 176.843 176.094 -0.206 0.000 1.073 94 V CA -0.305 61.997 62.300 0.003 0.000 0.956 94 V CB 1.672 33.483 31.823 -0.020 0.000 1.023 94 V HN 0.940 nan 8.190 nan 0.000 0.435 95 A N 1.227 123.767 122.820 -0.466 0.000 2.169 95 A HA 0.201 4.729 4.320 0.346 0.000 0.212 95 A C 0.750 177.845 177.584 -0.814 0.000 1.153 95 A CA 1.289 52.611 52.037 -1.193 0.000 0.756 95 A CB -0.436 18.053 19.000 -0.852 0.000 0.813 95 A HN 0.992 nan 8.150 nan 0.000 0.471 96 D N -1.320 118.856 120.400 -0.373 0.000 2.476 96 D HA 0.278 5.125 4.640 0.346 0.000 0.251 96 D C 0.601 176.778 176.300 -0.206 0.000 1.291 96 D CA -0.795 53.074 54.000 -0.219 0.000 0.939 96 D CB 0.385 41.115 40.800 -0.115 0.000 1.221 96 D HN 0.291 nan 8.370 nan 0.000 0.567 97 Y N 2.055 122.266 120.300 -0.149 0.000 2.298 97 Y HA -0.197 4.559 4.550 0.344 0.000 0.287 97 Y C 1.629 177.377 175.900 -0.252 0.000 1.164 97 Y CA 1.649 59.635 58.100 -0.191 0.000 1.229 97 Y CB -1.085 37.250 38.460 -0.209 0.000 0.977 97 Y HN 0.213 nan 8.280 nan 0.000 0.538 98 T N 2.075 115.881 114.554 -1.247 0.000 2.721 98 T HA -0.246 4.312 4.350 0.346 0.000 0.268 98 T C 1.820 176.277 174.700 -0.405 0.000 1.038 98 T CA 2.104 63.669 62.100 -0.891 0.000 1.145 98 T CB -0.602 67.878 68.868 -0.647 0.000 0.858 98 T HN 0.464 nan 8.240 nan 0.000 0.459 99 L N -0.110 120.948 121.223 -0.275 0.000 2.127 99 L HA -0.066 4.482 4.340 0.346 0.000 0.211 99 L C 2.372 179.177 176.870 -0.108 0.000 1.089 99 L CA 1.052 55.806 54.840 -0.144 0.000 0.757 99 L CB -0.659 41.352 42.059 -0.081 0.000 0.899 99 L HN 0.306 nan 8.230 nan 0.000 0.434 100 I N 0.104 120.598 120.570 -0.128 0.000 2.133 100 I HA -0.155 4.223 4.170 0.346 0.000 0.238 100 I C -0.233 175.875 176.117 -0.016 0.000 1.074 100 I CA 1.240 62.505 61.300 -0.058 0.000 1.342 100 I CB -1.476 36.500 38.000 -0.041 0.000 1.053 100 I HN 0.184 nan 8.210 nan 0.000 0.404 101 P HA -0.190 nan 4.420 nan 0.000 0.221 101 P C 1.465 178.778 177.300 0.022 0.000 1.150 101 P CA 1.439 64.575 63.100 0.059 0.000 0.800 101 P CB -0.080 31.686 31.700 0.109 0.000 0.787 102 Q N -0.140 119.636 119.800 -0.040 0.000 2.083 102 Q HA -0.048 4.500 4.340 0.346 0.000 0.198 102 Q C 1.926 177.921 176.000 -0.008 0.000 0.969 102 Q CA 1.244 57.025 55.803 -0.038 0.000 0.838 102 Q CB -0.180 28.505 28.738 -0.088 0.000 0.900 102 Q HN 0.235 nan 8.270 nan 0.000 0.436 103 L N -0.958 120.263 121.223 -0.004 0.000 2.717 103 L HA 0.154 4.702 4.340 0.346 0.000 0.239 103 L C 1.586 178.497 176.870 0.068 0.000 1.086 103 L CA -0.024 54.828 54.840 0.019 0.000 0.897 103 L CB 0.411 42.462 42.059 -0.013 0.000 1.214 103 L HN 0.134 nan 8.230 nan 0.000 0.508 104 L N -0.317 120.953 121.223 0.078 0.000 2.609 104 L HA 0.303 4.851 4.340 0.346 0.000 0.230 104 L C 0.500 177.487 176.870 0.195 0.000 1.087 104 L CA 0.111 55.045 54.840 0.156 0.000 0.874 104 L CB 0.793 42.903 42.059 0.084 0.000 1.114 104 L HN 0.069 nan 8.230 nan 0.000 0.488 105 I N 1.710 122.362 120.570 0.136 0.000 2.359 105 I HA 0.204 4.582 4.170 0.346 0.000 0.294 105 I C -1.438 174.740 176.117 0.101 0.000 0.987 105 I CA -1.257 60.118 61.300 0.125 0.000 1.225 105 I CB 1.882 39.966 38.000 0.141 0.000 1.366 105 I HN -0.123 nan 8.210 nan 0.000 0.466 106 P HA 0.156 nan 4.420 nan 0.000 0.267 106 P C 0.297 177.613 177.300 0.028 0.000 1.289 106 P CA 0.173 63.312 63.100 0.066 0.000 0.866 106 P CB 0.344 32.074 31.700 0.049 0.000 1.309 107 N N -0.016 118.688 118.700 0.006 0.000 2.289 107 N HA -0.121 4.827 4.740 0.346 0.000 0.184 107 N C 0.876 176.152 175.510 -0.392 0.000 1.016 107 N CA 1.320 54.259 53.050 -0.184 0.000 0.872 107 N CB -0.463 37.884 38.487 -0.233 0.000 0.973 107 N HN 0.384 nan 8.380 nan 0.000 0.433 108 Y N -1.597 118.724 120.300 0.036 0.000 2.452 108 Y HA 0.313 5.073 4.550 0.351 0.000 0.262 108 Y C 0.880 176.800 175.900 0.033 0.000 1.089 108 Y CA -0.082 58.038 58.100 0.034 0.000 1.262 108 Y CB 0.923 39.402 38.460 0.031 0.000 1.236 108 Y HN -0.198 nan 8.280 nan 0.000 0.512 109 T N -0.654 113.997 114.554 0.162 0.000 2.769 109 T HA 0.277 4.835 4.350 0.346 0.000 0.306 109 T C -1.478 173.292 174.700 0.116 0.000 1.400 109 T CA -0.425 61.740 62.100 0.110 0.000 1.007 109 T CB 1.319 70.194 68.868 0.012 0.000 1.392 109 T HN 0.188 nan 8.240 nan 0.000 0.500 110 D N 0.643 121.143 120.400 0.166 0.000 2.563 110 D HA 0.297 5.144 4.640 0.346 0.000 0.237 110 D C -0.029 176.430 176.300 0.265 0.000 1.282 110 D CA -0.191 53.922 54.000 0.188 0.000 0.816 110 D CB -0.291 40.610 40.800 0.168 0.000 1.066 110 D HN 0.458 nan 8.370 nan 0.000 0.501 111 F N -0.606 119.386 119.950 0.070 0.000 2.773 111 F HA 0.700 5.436 4.527 0.348 0.000 0.314 111 F C -2.267 173.596 175.800 0.103 0.000 1.160 111 F CA -1.652 56.341 58.000 -0.013 0.000 0.920 111 F CB 0.955 39.924 39.000 -0.052 0.000 1.323 111 F HN -0.143 nan 8.300 nan 0.000 0.457 112 Y N -0.576 119.753 120.300 0.048 0.000 2.609 112 Y HA 0.799 5.557 4.550 0.346 0.000 0.336 112 Y C -2.340 173.673 175.900 0.188 0.000 1.129 112 Y CA -1.948 56.124 58.100 -0.047 0.000 1.040 112 Y CB 1.262 39.733 38.460 0.018 0.000 1.310 112 Y HN 0.604 nan 8.280 nan 0.000 0.460 113 V N 3.851 123.993 119.914 0.379 0.000 2.444 113 V HA 0.411 4.739 4.120 0.346 0.000 0.294 113 V C -0.279 176.024 176.094 0.349 0.000 1.022 113 V CA -0.853 61.619 62.300 0.287 0.000 0.850 113 V CB 1.519 33.452 31.823 0.184 0.000 0.992 113 V HN 0.745 nan 8.190 nan 0.000 0.426 114 L N 5.579 126.956 121.223 0.257 0.000 2.305 114 L HA 0.448 4.996 4.340 0.346 0.000 0.281 114 L C 0.554 177.492 176.870 0.112 0.000 1.085 114 L CA 0.096 55.032 54.840 0.159 0.000 0.813 114 L CB 0.510 42.571 42.059 0.003 0.000 1.157 114 L HN 0.921 nan 8.230 nan 0.000 0.436 115 F N 0.520 120.350 119.950 -0.200 0.000 2.938 115 F HA 0.706 5.433 4.527 0.333 0.000 0.370 115 F C 0.137 175.509 175.800 -0.714 0.000 0.981 115 F CA -0.216 57.464 58.000 -0.533 0.000 1.108 115 F CB 0.289 38.874 39.000 -0.692 0.000 1.086 115 F HN 0.343 nan 8.300 nan 0.000 0.569 116 A N 0.201 122.411 122.820 -1.017 0.000 2.583 116 A HA 0.791 5.319 4.320 0.346 0.000 0.289 116 A C -0.929 176.449 177.584 -0.343 0.000 1.151 116 A CA -0.042 51.550 52.037 -0.743 0.000 0.695 116 A CB 1.321 19.679 19.000 -1.071 0.000 1.290 116 A HN 0.246 nan 8.150 nan 0.000 0.419 117 T N -0.535 113.899 114.554 -0.200 0.000 2.716 117 T HA 0.737 5.295 4.350 0.346 0.000 0.286 117 T C -1.093 173.581 174.700 -0.043 0.000 1.052 117 T CA -0.415 61.700 62.100 0.026 0.000 1.024 117 T CB 1.509 70.522 68.868 0.241 0.000 1.349 117 T HN 0.878 nan 8.240 nan 0.000 0.525 118 N N -0.059 118.679 118.700 0.064 0.000 3.395 118 N HA 0.352 5.300 4.740 0.346 0.000 0.293 118 N C -2.087 173.480 175.510 0.095 0.000 1.489 118 N CA -0.424 52.658 53.050 0.052 0.000 0.871 118 N CB 1.985 40.465 38.487 -0.010 0.000 1.649 118 N HN 0.784 nan 8.380 nan 0.000 0.501 119 E N 0.631 120.907 120.200 0.127 0.000 2.372 119 E HA 0.380 4.937 4.350 0.346 0.000 0.279 119 E C -1.121 175.525 176.600 0.077 0.000 0.946 119 E CA -0.568 55.875 56.400 0.072 0.000 0.769 119 E CB 1.455 31.173 29.700 0.030 0.000 1.230 119 E HN 0.379 nan 8.360 nan 0.000 0.442 120 I N 4.055 124.624 120.570 -0.000 0.000 2.395 120 I HA 0.275 4.653 4.170 0.346 0.000 0.289 120 I C 0.510 176.570 176.117 -0.094 0.000 1.023 120 I CA -0.344 60.922 61.300 -0.057 0.000 1.350 120 I CB 0.650 38.608 38.000 -0.071 0.000 1.409 120 I HN 0.434 nan 8.210 nan 0.000 0.507 121 V N 4.971 124.801 119.914 -0.140 0.000 3.158 121 V HA 0.643 4.971 4.120 0.346 0.000 0.311 121 V C -0.508 175.464 176.094 -0.204 0.000 1.181 121 V CA -0.938 61.262 62.300 -0.167 0.000 1.054 121 V CB 2.701 34.362 31.823 -0.270 0.000 1.085 121 V HN 0.445 nan 8.190 nan 0.000 0.446 122 I N 1.921 122.382 120.570 -0.181 0.000 2.355 122 I HA 0.741 5.119 4.170 0.346 0.000 0.288 122 I C 0.368 176.502 176.117 0.029 0.000 0.999 122 I CA -0.504 60.660 61.300 -0.225 0.000 1.163 122 I CB 1.392 39.191 38.000 -0.335 0.000 1.316 122 I HN 0.988 nan 8.210 nan 0.000 0.454 123 A N 6.960 129.772 122.820 -0.014 0.000 2.294 123 A HA 0.988 5.516 4.320 0.346 0.000 0.330 123 A C -0.743 176.843 177.584 0.003 0.000 1.133 123 A CA -0.270 51.683 52.037 -0.140 0.000 0.836 123 A CB 0.970 19.896 19.000 -0.122 0.000 1.190 123 A HN 0.700 nan 8.150 nan 0.000 0.492 124 F N -1.637 118.345 119.950 0.054 0.000 3.052 124 F HA 0.795 5.532 4.527 0.350 0.000 0.323 124 F C -0.190 175.580 175.800 -0.051 0.000 1.178 124 F CA -0.296 57.661 58.000 -0.072 0.000 0.892 124 F CB 1.115 40.045 39.000 -0.117 0.000 1.416 124 F HN 0.811 nan 8.300 nan 0.000 0.488 125 T N -3.560 111.140 114.554 0.244 0.000 2.804 125 T HA 0.322 4.880 4.350 0.346 0.000 0.290 125 T C -0.375 174.416 174.700 0.152 0.000 1.099 125 T CA -0.562 61.631 62.100 0.155 0.000 1.011 125 T CB 1.676 70.570 68.868 0.043 0.000 1.291 125 T HN 0.571 nan 8.240 nan 0.000 0.523 126 D N 0.087 120.542 120.400 0.092 0.000 2.351 126 D HA -0.010 4.837 4.640 0.346 0.000 0.216 126 D C 1.341 177.638 176.300 -0.004 0.000 0.968 126 D CA 0.901 54.929 54.000 0.047 0.000 0.899 126 D CB 0.140 40.960 40.800 0.033 0.000 0.907 126 D HN 0.545 nan 8.370 nan 0.000 0.514 127 K N 0.191 120.581 120.400 -0.017 0.000 2.393 127 K HA 0.108 4.636 4.320 0.346 0.000 0.193 127 K C 0.477 177.020 176.600 -0.094 0.000 1.026 127 K CA -0.075 56.182 56.287 -0.050 0.000 1.064 127 K CB 0.558 33.034 32.500 -0.041 0.000 0.833 127 K HN -0.118 nan 8.250 nan 0.000 0.521 128 S N 1.810 117.437 115.700 -0.121 0.000 2.549 128 S HA 0.119 4.796 4.470 0.346 0.000 0.283 128 S C 0.094 174.571 174.600 -0.206 0.000 1.320 128 S CA -0.220 57.836 58.200 -0.240 0.000 1.058 128 S CB 0.561 63.489 63.200 -0.453 0.000 0.882 128 S HN 0.198 nan 8.310 nan 0.000 0.498 129 R N 1.725 122.105 120.500 -0.201 0.000 2.484 129 R HA 0.051 4.598 4.340 0.346 0.000 0.293 129 R C -0.293 175.926 176.300 -0.136 0.000 1.023 129 R CA 0.222 56.137 56.100 -0.308 0.000 1.037 129 R CB -0.286 29.803 30.300 -0.351 0.000 0.951 129 R HN 0.832 nan 8.270 nan 0.000 0.418 130 Y N -0.911 119.415 120.300 0.042 0.000 4.490 130 Y HA -0.304 4.454 4.550 0.346 0.000 0.233 130 Y C 1.461 177.371 175.900 0.017 0.000 1.101 130 Y CA 0.334 58.453 58.100 0.031 0.000 2.010 130 Y CB -1.946 36.539 38.460 0.041 0.000 1.622 130 Y HN 0.560 nan 8.280 nan 0.000 0.675 131 V N 0.548 120.494 119.914 0.053 0.000 2.392 131 V HA -0.284 4.044 4.120 0.346 0.000 0.249 131 V C 2.148 178.163 176.094 -0.132 0.000 1.059 131 V CA 2.657 64.895 62.300 -0.104 0.000 1.051 131 V CB -0.017 31.695 31.823 -0.184 0.000 0.658 131 V HN 0.446 nan 8.190 nan 0.000 0.455 132 E N -0.096 120.077 120.200 -0.045 0.000 2.110 132 E HA -0.214 4.344 4.350 0.346 0.000 0.193 132 E C 2.160 178.741 176.600 -0.030 0.000 0.988 132 E CA 1.566 57.946 56.400 -0.033 0.000 0.804 132 E CB -0.219 29.478 29.700 -0.004 0.000 0.745 132 E HN 0.768 nan 8.360 nan 0.000 0.458 133 E N 0.142 120.341 120.200 -0.002 0.000 2.072 133 E HA -0.157 4.400 4.350 0.346 0.000 0.191 133 E C 2.012 178.572 176.600 -0.067 0.000 0.985 133 E CA 0.938 57.324 56.400 -0.024 0.000 0.801 133 E CB -0.130 29.562 29.700 -0.013 0.000 0.750 133 E HN 0.067 nan 8.360 nan 0.000 0.452 134 M N 1.523 121.067 119.600 -0.095 0.000 2.117 134 M HA -0.172 4.516 4.480 0.346 0.000 0.262 134 M C 1.706 177.934 176.300 -0.120 0.000 1.065 134 M CA 1.775 56.981 55.300 -0.157 0.000 1.114 134 M CB 0.076 32.515 32.600 -0.268 0.000 1.361 134 M HN -0.174 nan 8.290 nan 0.000 0.408 135 K N -0.577 119.739 120.400 -0.140 0.000 2.057 135 K HA -0.096 4.432 4.320 0.346 0.000 0.207 135 K C 2.014 178.609 176.600 -0.009 0.000 1.049 135 K CA 1.740 57.999 56.287 -0.047 0.000 0.931 135 K CB -0.366 32.114 32.500 -0.034 0.000 0.714 135 K HN 0.581 nan 8.250 nan 0.000 0.440 136 S N 0.386 116.072 115.700 -0.022 0.000 2.496 136 S HA 0.022 4.699 4.470 0.346 0.000 0.224 136 S C 0.712 175.306 174.600 -0.010 0.000 0.996 136 S CA 0.256 58.450 58.200 -0.010 0.000 0.927 136 S CB 0.102 63.294 63.200 -0.014 0.000 0.774 136 S HN 0.134 nan 8.310 nan 0.000 0.524 137 N N 1.912 120.598 118.700 -0.024 0.000 2.672 137 N HA 0.247 5.194 4.740 0.346 0.000 0.295 137 N C -2.432 173.069 175.510 -0.014 0.000 1.924 137 N CA -1.038 51.995 53.050 -0.028 0.000 0.851 137 N CB 1.528 39.974 38.487 -0.068 0.000 1.281 137 N HN 0.328 nan 8.380 nan 0.000 0.494 138 P HA -0.150 nan 4.420 nan 0.000 0.221 138 P C 0.715 178.140 177.300 0.209 0.000 1.145 138 P CA 1.254 64.416 63.100 0.104 0.000 0.795 138 P CB 0.250 32.016 31.700 0.109 0.000 0.775 139 D N -0.405 120.090 120.400 0.159 0.000 2.371 139 D HA -0.109 4.739 4.640 0.346 0.000 0.221 139 D C 0.924 177.196 176.300 -0.045 0.000 0.986 139 D CA 0.684 54.822 54.000 0.229 0.000 0.899 139 D CB -0.263 40.663 40.800 0.209 0.000 0.902 139 D HN 0.131 nan 8.370 nan 0.000 0.530 140 K N 0.813 121.068 120.400 -0.240 0.000 2.537 140 K HA 0.082 4.609 4.320 0.346 0.000 0.206 140 K C 1.476 177.622 176.600 -0.757 0.000 1.041 140 K CA -0.459 55.407 56.287 -0.701 0.000 1.090 140 K CB -0.384 31.840 32.500 -0.459 0.000 0.833 140 K HN 0.384 nan 8.250 nan 0.000 0.493 141 W N 1.152 122.185 121.300 -0.445 0.000 2.321 141 W HA -0.318 4.551 4.660 0.350 0.000 0.306 141 W C 1.381 177.689 176.519 -0.351 0.000 1.217 141 W CA 1.042 58.178 57.345 -0.349 0.000 1.257 141 W CB -1.544 27.802 29.460 -0.188 0.000 1.145 141 W HN 0.198 nan 8.180 nan 0.000 0.509 142 Y N 0.771 120.286 120.300 -1.309 0.000 2.421 142 Y HA 0.059 4.816 4.550 0.345 0.000 0.292 142 Y C 2.140 177.705 175.900 -0.559 0.000 1.136 142 Y CA 1.466 58.882 58.100 -1.140 0.000 1.255 142 Y CB -1.338 36.147 38.460 -1.625 0.000 0.991 142 Y HN 0.054 nan 8.280 nan 0.000 0.552 143 E N 0.654 120.380 120.200 -0.790 0.000 2.112 143 E HA -0.085 4.473 4.350 0.346 0.000 0.190 143 E C 2.026 178.448 176.600 -0.296 0.000 0.979 143 E CA 0.883 57.020 56.400 -0.438 0.000 0.814 143 E CB -0.019 29.383 29.700 -0.497 0.000 0.762 143 E HN 0.400 nan 8.360 nan 0.000 0.460 144 I N 1.392 121.767 120.570 -0.326 0.000 2.252 144 I HA -0.224 4.154 4.170 0.346 0.000 0.245 144 I C 2.372 178.426 176.117 -0.106 0.000 1.102 144 I CA 1.247 62.412 61.300 -0.224 0.000 1.385 144 I CB -0.938 36.907 38.000 -0.258 0.000 1.064 144 I HN 0.171 nan 8.210 nan 0.000 0.414 145 L N 0.572 121.717 121.223 -0.130 0.000 2.275 145 L HA -0.115 4.433 4.340 0.346 0.000 0.215 145 L C 2.400 179.341 176.870 0.119 0.000 1.119 145 L CA 0.959 55.796 54.840 -0.005 0.000 0.790 145 L CB -0.622 41.329 42.059 -0.181 0.000 0.919 145 L HN 0.181 nan 8.230 nan 0.000 0.443 146 A N -0.278 122.559 122.820 0.029 0.000 2.251 146 A HA 0.036 4.564 4.320 0.346 0.000 0.209 146 A C 1.025 178.648 177.584 0.065 0.000 1.187 146 A CA -0.115 51.962 52.037 0.067 0.000 0.823 146 A CB -0.203 18.802 19.000 0.008 0.000 0.846 146 A HN 0.244 nan 8.150 nan 0.000 0.486 147 R N 0.847 121.380 120.500 0.054 0.000 2.537 147 R HA 0.119 4.667 4.340 0.346 0.000 0.280 147 R C 1.208 177.578 176.300 0.116 0.000 1.058 147 R CA 0.475 56.606 56.100 0.052 0.000 1.057 147 R CB 0.482 30.792 30.300 0.016 0.000 0.973 147 R HN 0.716 nan 8.270 nan 0.000 0.438 148 E N 2.117 122.370 120.200 0.088 0.000 2.147 148 E HA -0.277 4.281 4.350 0.346 0.000 0.199 148 E C 0.327 176.995 176.600 0.112 0.000 1.005 148 E CA 1.826 58.280 56.400 0.090 0.000 0.810 148 E CB -0.079 29.659 29.700 0.063 0.000 0.736 148 E HN 0.663 nan 8.360 nan 0.000 0.460 149 D N 0.982 121.471 120.400 0.148 0.000 2.342 149 D HA 0.051 4.899 4.640 0.346 0.000 0.221 149 D C 0.075 176.486 176.300 0.184 0.000 1.101 149 D CA -0.242 53.847 54.000 0.149 0.000 0.837 149 D CB 0.281 41.170 40.800 0.149 0.000 0.938 149 D HN 0.050 nan 8.370 nan 0.000 0.508 150 V N 0.898 120.955 119.914 0.239 0.000 2.427 150 V HA 0.380 4.708 4.120 0.346 0.000 0.286 150 V C 0.262 176.532 176.094 0.293 0.000 1.034 150 V CA -0.792 61.690 62.300 0.303 0.000 0.893 150 V CB 1.621 33.682 31.823 0.397 0.000 0.982 150 V HN -0.017 nan 8.190 nan 0.000 0.452 151 R N 4.467 125.122 120.500 0.259 0.000 2.514 151 R HA 0.721 5.269 4.340 0.346 0.000 0.301 151 R C -1.031 175.467 176.300 0.331 0.000 0.962 151 R CA -0.374 55.839 56.100 0.188 0.000 0.882 151 R CB 1.939 32.278 30.300 0.066 0.000 1.143 151 R HN 0.707 nan 8.270 nan 0.000 0.452 152 F N -1.203 118.877 119.950 0.216 0.000 2.640 152 F HA 0.912 5.645 4.527 0.344 0.000 0.324 152 F C -0.288 175.653 175.800 0.235 0.000 1.077 152 F CA -1.208 56.960 58.000 0.281 0.000 0.965 152 F CB 1.696 40.939 39.000 0.405 0.000 1.351 152 F HN 0.531 nan 8.300 nan 0.000 0.487 153 G N 0.369 109.465 108.800 0.493 0.000 2.660 153 G HA2 0.743 4.910 3.960 0.346 0.000 0.294 153 G HA3 0.743 4.910 3.960 0.346 0.000 0.294 153 G C -2.119 173.070 174.900 0.481 0.000 1.369 153 G CA -0.923 44.322 45.100 0.242 0.000 0.912 153 G HN 1.140 nan 8.290 nan 0.000 0.479 154 F N -0.737 119.326 119.950 0.187 0.000 2.713 154 F HA 0.799 5.532 4.527 0.344 0.000 0.311 154 F C -0.015 175.806 175.800 0.034 0.000 1.141 154 F CA -1.267 56.813 58.000 0.134 0.000 0.939 154 F CB 1.015 40.087 39.000 0.120 0.000 1.325 154 F HN 0.693 nan 8.300 nan 0.000 0.453 155 S N -0.441 115.371 115.700 0.186 0.000 2.669 155 S HA 0.313 4.990 4.470 0.346 0.000 0.270 155 S C -0.662 174.010 174.600 0.120 0.000 1.225 155 S CA -0.656 57.574 58.200 0.049 0.000 0.991 155 S CB 1.182 64.386 63.200 0.008 0.000 0.987 155 S HN 0.800 nan 8.310 nan 0.000 0.552 156 D N 2.092 122.513 120.400 0.036 0.000 2.363 156 D HA 0.169 5.017 4.640 0.346 0.000 0.263 156 D C -1.045 175.316 176.300 0.102 0.000 1.258 156 D CA -1.980 52.061 54.000 0.067 0.000 0.907 156 D CB 1.032 41.842 40.800 0.016 0.000 1.107 156 D HN 0.266 nan 8.370 nan 0.000 0.495 157 P HA -0.139 nan 4.420 nan 0.000 0.222 157 P C 0.732 178.146 177.300 0.191 0.000 1.147 157 P CA 0.671 63.888 63.100 0.195 0.000 0.790 157 P CB 0.435 32.256 31.700 0.202 0.000 0.780 158 N N -0.220 118.548 118.700 0.114 0.000 2.459 158 N HA -0.071 4.877 4.740 0.346 0.000 0.181 158 N C 1.635 177.182 175.510 0.063 0.000 1.046 158 N CA 0.941 54.037 53.050 0.078 0.000 0.904 158 N CB 0.061 38.578 38.487 0.050 0.000 0.964 158 N HN 0.453 nan 8.380 nan 0.000 0.444 159 Q N -0.820 119.011 119.800 0.051 0.000 2.245 159 Q HA 0.120 4.668 4.340 0.346 0.000 0.250 159 Q C -0.609 175.389 176.000 -0.004 0.000 0.830 159 Q CA 0.039 55.851 55.803 0.015 0.000 0.950 159 Q CB 1.376 30.107 28.738 -0.012 0.000 1.124 159 Q HN 0.050 nan 8.270 nan 0.000 0.502 160 D N 0.000 120.391 120.400 -0.016 0.000 2.863 160 D HA 0.229 5.076 4.640 0.346 0.000 0.245 160 D C -2.244 173.844 176.300 -0.353 0.000 1.211 160 D CA -2.091 51.840 54.000 -0.115 0.000 0.888 160 D CB 2.267 43.020 40.800 -0.078 0.000 1.483 160 D HN -0.316 nan 8.370 nan 0.000 0.533 161 P HA -0.095 nan 4.420 nan 0.000 0.218 161 P C 1.447 178.263 177.300 -0.806 0.000 1.148 161 P CA 0.611 62.934 63.100 -1.295 0.000 0.822 161 P CB 0.236 31.506 31.700 -0.716 0.000 0.784 162 C N -0.756 118.313 119.300 -0.385 0.000 2.413 162 C HA -0.052 4.616 4.460 0.346 0.000 0.277 162 C C 2.844 177.652 174.990 -0.303 0.000 1.265 162 C CA 1.762 60.517 59.018 -0.439 0.000 1.752 162 C CB -1.876 25.552 27.740 -0.519 0.000 1.998 162 C HN 0.264 nan 8.230 nan 0.000 0.489 163 G N -0.473 108.206 108.800 -0.201 0.000 2.414 163 G HA2 -0.194 3.974 3.960 0.346 0.000 0.215 163 G HA3 -0.194 3.974 3.960 0.346 0.000 0.215 163 G C 1.304 176.189 174.900 -0.024 0.000 1.188 163 G CA 1.171 46.265 45.100 -0.009 0.000 0.783 163 G HN 0.734 nan 8.290 nan 0.000 0.537 164 Y N 0.505 120.770 120.300 -0.058 0.000 2.373 164 Y HA 0.231 4.993 4.550 0.353 0.000 0.293 164 Y C 2.618 178.428 175.900 -0.149 0.000 1.129 164 Y CA 0.550 58.590 58.100 -0.100 0.000 1.226 164 Y CB -0.552 37.851 38.460 -0.096 0.000 1.000 164 Y HN 0.049 nan 8.280 nan 0.000 0.549 165 R N 0.442 120.906 120.500 -0.060 0.000 2.115 165 R HA -0.064 4.484 4.340 0.346 0.000 0.226 165 R C 2.319 178.518 176.300 -0.168 0.000 1.100 165 R CA 1.227 57.275 56.100 -0.087 0.000 0.980 165 R CB -0.266 29.934 30.300 -0.166 0.000 0.875 165 R HN 0.324 nan 8.270 nan 0.000 0.445 166 S N 1.109 116.664 115.700 -0.240 0.000 2.368 166 S HA -0.070 4.608 4.470 0.346 0.000 0.225 166 S C 1.896 176.197 174.600 -0.499 0.000 1.030 166 S CA 1.004 58.947 58.200 -0.429 0.000 0.999 166 S CB -0.115 62.807 63.200 -0.464 0.000 0.844 166 S HN 0.209 nan 8.310 nan 0.000 0.459 167 L N 0.659 121.674 121.223 -0.347 0.000 2.093 167 L HA -0.064 4.484 4.340 0.346 0.000 0.208 167 L C 2.478 179.310 176.870 -0.064 0.000 1.085 167 L CA 1.056 55.798 54.840 -0.163 0.000 0.755 167 L CB -0.537 41.489 42.059 -0.054 0.000 0.904 167 L HN 0.328 nan 8.230 nan 0.000 0.435 168 M N -0.977 118.557 119.600 -0.109 0.000 2.159 168 M HA -0.180 4.508 4.480 0.346 0.000 0.263 168 M C 2.304 178.555 176.300 -0.082 0.000 1.063 168 M CA 1.326 56.556 55.300 -0.117 0.000 1.110 168 M CB -0.412 32.127 32.600 -0.102 0.000 1.374 168 M HN 0.044 nan 8.290 nan 0.000 0.411 169 V N 0.780 120.635 119.914 -0.099 0.000 2.295 169 V HA -0.264 4.064 4.120 0.346 0.000 0.246 169 V C 2.185 178.328 176.094 0.082 0.000 1.049 169 V CA 1.835 64.108 62.300 -0.044 0.000 1.024 169 V CB -0.541 31.226 31.823 -0.093 0.000 0.648 169 V HN 0.441 nan 8.190 nan 0.000 0.447 170 I N -0.233 120.377 120.570 0.067 0.000 2.315 170 I HA -0.211 4.166 4.170 0.346 0.000 0.248 170 I C 2.536 178.837 176.117 0.306 0.000 1.117 170 I CA 1.421 62.887 61.300 0.277 0.000 1.404 170 I CB -0.365 37.752 38.000 0.195 0.000 1.071 170 I HN 0.232 nan 8.210 nan 0.000 0.419 171 K N 1.601 122.089 120.400 0.146 0.000 2.097 171 K HA -0.084 4.444 4.320 0.346 0.000 0.205 171 K C 1.943 178.552 176.600 0.015 0.000 1.050 171 K CA 1.480 57.710 56.287 -0.096 0.000 0.938 171 K CB -0.392 31.817 32.500 -0.484 0.000 0.718 171 K HN 0.212 nan 8.250 nan 0.000 0.442 172 L N -0.032 121.235 121.223 0.073 0.000 2.131 172 L HA -0.106 4.442 4.340 0.346 0.000 0.210 172 L C 2.319 179.372 176.870 0.304 0.000 1.092 172 L CA 1.086 56.034 54.840 0.181 0.000 0.759 172 L CB -0.519 41.681 42.059 0.235 0.000 0.903 172 L HN 0.253 nan 8.230 nan 0.000 0.435 173 A N -0.168 122.854 122.820 0.337 0.000 1.933 173 A HA -0.246 4.281 4.320 0.346 0.000 0.218 173 A C 1.847 179.658 177.584 0.378 0.000 1.175 173 A CA 1.975 54.309 52.037 0.495 0.000 0.628 173 A CB -0.492 18.923 19.000 0.691 0.000 0.814 173 A HN 0.330 nan 8.150 nan 0.000 0.444 174 D N 0.163 120.700 120.400 0.228 0.000 2.116 174 D HA -0.158 4.690 4.640 0.346 0.000 0.193 174 D C 1.876 178.256 176.300 0.134 0.000 0.998 174 D CA 1.333 55.414 54.000 0.135 0.000 0.836 174 D CB -0.306 40.543 40.800 0.081 0.000 0.951 174 D HN 0.474 nan 8.370 nan 0.000 0.449 175 L N -0.853 120.459 121.223 0.149 0.000 2.109 175 L HA -0.145 4.403 4.340 0.346 0.000 0.207 175 L C 2.305 179.332 176.870 0.261 0.000 1.086 175 L CA 0.786 55.714 54.840 0.147 0.000 0.760 175 L CB -0.431 41.654 42.059 0.044 0.000 0.910 175 L HN 0.099 nan 8.230 nan 0.000 0.437 176 Y N -0.134 120.276 120.300 0.183 0.000 2.184 176 Y HA -0.245 4.514 4.550 0.348 0.000 0.290 176 Y C 2.180 177.954 175.900 -0.210 0.000 1.129 176 Y CA 1.587 59.662 58.100 -0.042 0.000 1.144 176 Y CB -0.197 38.095 38.460 -0.279 0.000 0.995 176 Y HN 0.028 nan 8.280 nan 0.000 0.513 177 Y N -0.569 119.806 120.300 0.124 0.000 2.517 177 Y HA 0.245 5.003 4.550 0.345 0.000 0.281 177 Y C 1.785 177.645 175.900 -0.068 0.000 1.125 177 Y CA 0.354 58.438 58.100 -0.026 0.000 1.283 177 Y CB -0.021 38.367 38.460 -0.121 0.000 1.042 177 Y HN 0.168 nan 8.280 nan 0.000 0.547 178 G N 1.347 110.195 108.800 0.079 0.000 2.272 178 G HA2 -0.272 3.896 3.960 0.346 0.000 0.280 178 G HA3 -0.272 3.896 3.960 0.346 0.000 0.280 178 G C -0.257 174.659 174.900 0.027 0.000 1.067 178 G CA 0.158 45.280 45.100 0.037 0.000 0.902 178 G HN 0.365 nan 8.290 nan 0.000 0.500 179 K N -0.985 119.424 120.400 0.015 0.000 2.509 179 K HA 0.404 4.932 4.320 0.346 0.000 0.266 179 K C -0.245 176.342 176.600 -0.022 0.000 0.987 179 K CA -0.961 55.307 56.287 -0.031 0.000 0.868 179 K CB 1.755 34.181 32.500 -0.122 0.000 1.421 179 K HN 0.129 nan 8.250 nan 0.000 0.444 180 E N 1.775 121.967 120.200 -0.014 0.000 2.261 180 E HA 0.092 4.650 4.350 0.346 0.000 0.308 180 E C 0.462 177.071 176.600 0.016 0.000 1.400 180 E CA 0.018 56.432 56.400 0.024 0.000 1.542 180 E CB -0.258 29.462 29.700 0.034 0.000 1.369 180 E HN 0.399 nan 8.360 nan 0.000 0.493 181 I N 0.146 120.708 120.570 -0.014 0.000 2.286 181 I HA -0.226 4.152 4.170 0.346 0.000 0.245 181 I C 1.979 178.139 176.117 0.071 0.000 1.104 181 I CA 0.905 62.179 61.300 -0.043 0.000 1.397 181 I CB -0.116 37.776 38.000 -0.181 0.000 1.072 181 I HN 0.367 nan 8.210 nan 0.000 0.417 182 F N 2.032 121.982 119.950 -0.000 0.000 2.171 182 F HA -0.267 4.467 4.527 0.345 0.000 0.300 182 F C 2.567 178.391 175.800 0.042 0.000 1.090 182 F CA 1.807 59.819 58.000 0.021 0.000 1.293 182 F CB -0.103 38.903 39.000 0.010 0.000 1.013 182 F HN -0.134 nan 8.300 nan 0.000 0.486 183 K N 0.403 120.898 120.400 0.158 0.000 2.026 183 K HA -0.270 4.257 4.320 0.346 0.000 0.208 183 K C 2.192 178.800 176.600 0.014 0.000 1.048 183 K CA 1.938 58.275 56.287 0.084 0.000 0.929 183 K CB -0.380 32.182 32.500 0.103 0.000 0.713 183 K HN 0.439 nan 8.250 nan 0.000 0.439 184 E N 0.336 120.548 120.200 0.021 0.000 2.072 184 E HA -0.156 4.402 4.350 0.346 0.000 0.191 184 E C 2.037 178.662 176.600 0.043 0.000 0.985 184 E CA 1.072 57.487 56.400 0.025 0.000 0.801 184 E CB 0.048 29.761 29.700 0.021 0.000 0.750 184 E HN 0.341 nan 8.360 nan 0.000 0.452 185 L N 0.210 121.452 121.223 0.032 0.000 2.162 185 L HA -0.038 4.510 4.340 0.346 0.000 0.205 185 L C 2.131 179.087 176.870 0.143 0.000 1.086 185 L CA 0.241 55.168 54.840 0.144 0.000 0.778 185 L CB -0.050 42.067 42.059 0.097 0.000 0.928 185 L HN 0.252 nan 8.230 nan 0.000 0.446 186 I N -0.691 119.782 120.570 -0.162 0.000 3.132 186 I HA -0.033 4.345 4.170 0.346 0.000 0.255 186 I C 2.269 178.260 176.117 -0.209 0.000 1.118 186 I CA 0.802 61.926 61.300 -0.293 0.000 1.463 186 I CB -0.859 36.578 38.000 -0.937 0.000 1.356 186 I HN 0.167 nan 8.210 nan 0.000 0.463 187 E N 1.303 121.355 120.200 -0.246 0.000 2.153 187 E HA -0.205 4.353 4.350 0.346 0.000 0.194 187 E C 1.337 177.944 176.600 0.012 0.000 0.988 187 E CA 1.082 57.461 56.400 -0.034 0.000 0.811 187 E CB -0.043 29.695 29.700 0.065 0.000 0.746 187 E HN 0.545 nan 8.360 nan 0.000 0.466 188 E N 0.095 120.298 120.200 0.005 0.000 2.489 188 E HA 0.045 4.603 4.350 0.346 0.000 0.193 188 E C 0.719 177.335 176.600 0.026 0.000 1.057 188 E CA 0.009 56.423 56.400 0.023 0.000 0.866 188 E CB 0.290 30.008 29.700 0.029 0.000 0.916 188 E HN 0.171 nan 8.360 nan 0.000 0.500 189 N N 0.477 119.192 118.700 0.025 0.000 2.143 189 N HA 0.023 4.971 4.740 0.346 0.000 0.222 189 N C 0.038 175.558 175.510 0.018 0.000 1.264 189 N CA 0.443 53.506 53.050 0.021 0.000 0.897 189 N CB 1.522 40.026 38.487 0.028 0.000 1.092 189 N HN 0.128 nan 8.380 nan 0.000 0.516 190 T N -1.798 112.777 114.554 0.035 0.000 2.731 190 T HA 0.228 4.785 4.350 0.346 0.000 0.300 190 T C -0.234 174.509 174.700 0.073 0.000 1.283 190 T CA -0.712 61.422 62.100 0.056 0.000 1.005 190 T CB 1.184 70.114 68.868 0.104 0.000 1.420 190 T HN -0.031 nan 8.240 nan 0.000 0.503 191 N N 0.060 118.818 118.700 0.096 0.000 2.251 191 N HA 0.189 5.137 4.740 0.346 0.000 0.217 191 N C -0.150 175.503 175.510 0.237 0.000 1.124 191 N CA -0.449 52.676 53.050 0.125 0.000 0.843 191 N CB -0.429 38.113 38.487 0.091 0.000 1.024 191 N HN 0.714 nan 8.380 nan 0.000 0.501 192 I N 1.601 122.305 120.570 0.224 0.000 2.519 192 I HA 0.202 4.580 4.170 0.346 0.000 0.287 192 I C -0.183 176.160 176.117 0.378 0.000 1.047 192 I CA -0.891 60.572 61.300 0.273 0.000 1.381 192 I CB 0.414 38.526 38.000 0.187 0.000 1.417 192 I HN 0.106 nan 8.210 nan 0.000 0.540 193 Y N 3.199 123.647 120.300 0.246 0.000 2.705 193 Y HA 0.830 5.588 4.550 0.347 0.000 0.332 193 Y C -0.664 175.439 175.900 0.337 0.000 1.157 193 Y CA -1.551 56.715 58.100 0.277 0.000 1.091 193 Y CB 1.035 39.596 38.460 0.167 0.000 1.301 193 Y HN 0.489 nan 8.280 nan 0.000 0.488 194 S N -0.168 115.745 115.700 0.355 0.000 2.541 194 S HA 0.580 5.258 4.470 0.346 0.000 0.271 194 S C -1.858 172.881 174.600 0.232 0.000 1.133 194 S CA -1.040 57.255 58.200 0.157 0.000 0.876 194 S CB 1.473 64.635 63.200 -0.062 0.000 1.105 194 S HN 0.768 nan 8.310 nan 0.000 0.470 195 N N 1.245 120.073 118.700 0.214 0.000 2.569 195 N HA 0.549 5.496 4.740 0.346 0.000 0.254 195 N C 0.575 176.133 175.510 0.081 0.000 1.004 195 N CA -0.153 53.007 53.050 0.183 0.000 0.904 195 N CB 1.409 40.046 38.487 0.251 0.000 1.165 195 N HN 1.180 nan 8.380 nan 0.000 0.513 196 G N 1.474 110.295 108.800 0.036 0.000 2.556 196 G HA2 -0.403 3.765 3.960 0.346 0.000 0.283 196 G HA3 -0.403 3.765 3.960 0.346 0.000 0.283 196 G C 0.879 175.737 174.900 -0.070 0.000 1.177 196 G CA 0.677 45.769 45.100 -0.012 0.000 0.978 196 G HN 0.527 nan 8.290 nan 0.000 0.554 197 T N -1.310 113.185 114.554 -0.098 0.000 3.129 197 T HA 0.393 4.950 4.350 0.346 0.000 0.251 197 T C 0.918 175.489 174.700 -0.215 0.000 1.117 197 T CA 1.575 63.578 62.100 -0.161 0.000 1.034 197 T CB 0.338 69.117 68.868 -0.148 0.000 0.968 197 T HN 0.783 nan 8.240 nan 0.000 0.526 198 Q N 1.133 120.816 119.800 -0.195 0.000 2.303 198 Q HA 0.568 5.115 4.340 0.346 0.000 0.257 198 Q C -0.900 174.840 176.000 -0.433 0.000 0.941 198 Q CA -0.684 54.926 55.803 -0.321 0.000 0.931 198 Q CB 0.586 29.150 28.738 -0.290 0.000 1.215 198 Q HN 0.488 nan 8.270 nan 0.000 0.437 199 I N 3.880 124.133 120.570 -0.529 0.000 2.499 199 I HA 0.237 4.615 4.170 0.346 0.000 0.296 199 I C -0.827 174.867 176.117 -0.705 0.000 0.992 199 I CA -0.747 60.265 61.300 -0.480 0.000 1.297 199 I CB 0.766 38.541 38.000 -0.374 0.000 1.410 199 I HN 0.645 nan 8.210 nan 0.000 0.507 200 Y N 3.588 123.627 120.300 -0.435 0.000 2.326 200 Y HA 0.576 5.334 4.550 0.347 0.000 0.329 200 Y C 0.065 175.761 175.900 -0.339 0.000 0.973 200 Y CA -0.813 56.978 58.100 -0.516 0.000 1.162 200 Y CB 1.911 39.745 38.460 -1.043 0.000 1.147 200 Y HN 0.543 nan 8.280 nan 0.000 0.456 201 A N 6.665 129.463 122.820 -0.036 0.000 2.256 201 A HA 0.602 5.130 4.320 0.346 0.000 0.317 201 A C -2.653 174.991 177.584 0.100 0.000 1.318 201 A CA -1.817 50.251 52.037 0.052 0.000 0.894 201 A CB 0.084 19.110 19.000 0.044 0.000 1.165 201 A HN 0.393 nan 8.150 nan 0.000 0.525 202 P HA 0.108 nan 4.420 nan 0.000 0.272 202 P C 0.371 177.728 177.300 0.095 0.000 1.230 202 P CA -0.173 63.015 63.100 0.146 0.000 0.788 202 P CB 0.957 32.762 31.700 0.174 0.000 0.949 203 K N 0.130 120.574 120.400 0.074 0.000 2.074 203 K HA -0.116 4.412 4.320 0.346 0.000 0.209 203 K C 0.526 177.153 176.600 0.045 0.000 1.048 203 K CA 1.383 57.700 56.287 0.051 0.000 0.926 203 K CB 0.015 32.538 32.500 0.039 0.000 0.713 203 K HN 0.508 nan 8.250 nan 0.000 0.444 204 E N 1.245 121.473 120.200 0.048 0.000 2.102 204 E HA 0.188 4.746 4.350 0.346 0.000 0.263 204 E C -0.555 176.073 176.600 0.048 0.000 0.894 204 E CA -0.318 56.104 56.400 0.036 0.000 0.746 204 E CB 1.043 30.758 29.700 0.025 0.000 1.129 204 E HN 0.054 nan 8.360 nan 0.000 0.416 205 I N 2.787 123.385 120.570 0.046 0.000 2.428 205 I HA 0.181 4.559 4.170 0.346 0.000 0.289 205 I C 0.879 177.011 176.117 0.025 0.000 1.019 205 I CA -0.211 61.122 61.300 0.055 0.000 1.351 205 I CB 0.824 38.864 38.000 0.067 0.000 1.412 205 I HN 0.294 nan 8.210 nan 0.000 0.513 206 T N 3.964 118.536 114.554 0.029 0.000 2.863 206 T HA 0.801 5.358 4.350 0.346 0.000 0.285 206 T C -0.346 174.354 174.700 0.001 0.000 1.009 206 T CA -0.713 61.390 62.100 0.005 0.000 0.989 206 T CB 1.997 70.870 68.868 0.008 0.000 1.004 206 T HN 0.487 nan 8.240 nan 0.000 0.455 207 V N -0.101 119.796 119.914 -0.028 0.000 3.102 207 V HA 0.740 5.068 4.120 0.346 0.000 0.312 207 V C -0.650 175.415 176.094 -0.048 0.000 1.135 207 V CA -1.319 60.955 62.300 -0.043 0.000 1.022 207 V CB 1.966 33.730 31.823 -0.098 0.000 1.056 207 V HN 0.938 nan 8.190 nan 0.000 0.436 208 N N 3.730 122.401 118.700 -0.049 0.000 2.402 208 N HA 0.365 5.313 4.740 0.346 0.000 0.252 208 N C -1.078 174.392 175.510 -0.066 0.000 1.118 208 N CA -2.054 50.970 53.050 -0.043 0.000 0.945 208 N CB 1.154 39.623 38.487 -0.029 0.000 1.147 208 N HN 0.616 nan 8.380 nan 0.000 0.495 209 P HA -0.086 nan 4.420 nan 0.000 0.221 209 P C 0.920 178.186 177.300 -0.056 0.000 1.145 209 P CA 0.951 64.013 63.100 -0.064 0.000 0.795 209 P CB 0.082 31.754 31.700 -0.047 0.000 0.775 210 G N -0.916 107.861 108.800 -0.039 0.000 2.920 210 G HA2 -0.056 4.112 3.960 0.346 0.000 0.208 210 G HA3 -0.056 4.112 3.960 0.346 0.000 0.208 210 G C 1.610 176.497 174.900 -0.022 0.000 1.159 210 G CA 0.242 45.329 45.100 -0.022 0.000 0.784 210 G HN 0.185 nan 8.290 nan 0.000 0.535 211 K N -0.838 119.524 120.400 -0.064 0.000 2.556 211 K HA 0.365 4.893 4.320 0.346 0.000 0.201 211 K C 0.246 176.675 176.600 -0.284 0.000 1.423 211 K CA 0.173 56.401 56.287 -0.100 0.000 1.010 211 K CB 0.983 33.441 32.500 -0.069 0.000 1.409 211 K HN 0.222 nan 8.250 nan 0.000 0.538 212 I N 1.367 121.758 120.570 -0.298 0.000 2.608 212 I HA 0.300 4.678 4.170 0.346 0.000 0.295 212 I C -0.910 175.032 176.117 -0.292 0.000 1.049 212 I CA -1.136 59.908 61.300 -0.425 0.000 1.063 212 I CB 2.758 40.490 38.000 -0.447 0.000 1.248 212 I HN -0.371 nan 8.210 nan 0.000 0.424 213 V N 6.511 126.246 119.914 -0.298 0.000 2.487 213 V HA 0.513 4.841 4.120 0.346 0.000 0.298 213 V C -0.245 175.649 176.094 -0.334 0.000 1.028 213 V CA -0.406 61.754 62.300 -0.233 0.000 0.860 213 V CB 2.030 33.771 31.823 -0.137 0.000 0.991 213 V HN 0.450 nan 8.190 nan 0.000 0.427 214 I N 5.292 125.667 120.570 -0.325 0.000 2.530 214 I HA 0.684 5.062 4.170 0.346 0.000 0.297 214 I C -0.256 175.743 176.117 -0.197 0.000 1.011 214 I CA -0.811 60.268 61.300 -0.369 0.000 1.107 214 I CB 2.054 39.810 38.000 -0.406 0.000 1.285 214 I HN 0.430 nan 8.210 nan 0.000 0.436 215 R N 4.416 124.825 120.500 -0.152 0.000 2.808 215 R HA 0.380 4.928 4.340 0.346 0.000 0.272 215 R C -2.192 174.067 176.300 -0.068 0.000 0.995 215 R CA -1.953 54.091 56.100 -0.093 0.000 0.917 215 R CB 1.350 31.605 30.300 -0.075 0.000 1.217 215 R HN 0.175 nan 8.270 nan 0.000 0.471 216 P HA -0.169 nan 4.420 nan 0.000 0.216 216 P C -0.400 176.876 177.300 -0.039 0.000 1.150 216 P CA 1.777 64.851 63.100 -0.043 0.000 0.843 216 P CB 0.310 31.982 31.700 -0.046 0.000 0.787 217 K N -1.872 118.505 120.400 -0.039 0.000 2.508 217 K HA 0.238 4.766 4.320 0.346 0.000 0.260 217 K C 0.872 177.456 176.600 -0.027 0.000 0.949 217 K CA -0.816 55.452 56.287 -0.032 0.000 0.834 217 K CB 1.288 33.770 32.500 -0.030 0.000 1.365 217 K HN -0.276 nan 8.250 nan 0.000 0.437 218 E N 1.443 121.630 120.200 -0.021 0.000 2.118 218 E HA -0.229 4.329 4.350 0.346 0.000 0.195 218 E C 1.216 177.799 176.600 -0.028 0.000 0.992 218 E CA 2.602 58.987 56.400 -0.026 0.000 0.804 218 E CB -1.033 28.632 29.700 -0.059 0.000 0.741 218 E HN 0.842 nan 8.360 nan 0.000 0.458 219 T N -1.000 113.543 114.554 -0.017 0.000 3.007 219 T HA -0.089 4.469 4.350 0.346 0.000 0.270 219 T C 1.151 175.810 174.700 -0.068 0.000 1.107 219 T CA 1.110 63.177 62.100 -0.055 0.000 1.118 219 T CB -0.180 68.675 68.868 -0.022 0.000 0.889 219 T HN -0.020 nan 8.240 nan 0.000 0.506 220 D N 1.388 121.760 120.400 -0.047 0.000 2.310 220 D HA 0.067 4.915 4.640 0.346 0.000 0.212 220 D C 1.769 178.038 176.300 -0.051 0.000 0.965 220 D CA 0.512 54.484 54.000 -0.046 0.000 0.879 220 D CB -0.151 40.623 40.800 -0.044 0.000 0.921 220 D HN 0.442 nan 8.370 nan 0.000 0.510 221 L N 0.003 121.195 121.223 -0.052 0.000 2.492 221 L HA 0.051 4.599 4.340 0.346 0.000 0.223 221 L C 2.209 179.048 176.870 -0.052 0.000 1.132 221 L CA 0.042 54.856 54.840 -0.042 0.000 0.850 221 L CB -0.102 41.947 42.059 -0.017 0.000 0.966 221 L HN -0.014 nan 8.230 nan 0.000 0.454 222 L N -0.060 121.110 121.223 -0.087 0.000 1.994 222 L HA -0.133 4.415 4.340 0.346 0.000 0.208 222 L C 2.700 179.532 176.870 -0.063 0.000 1.071 222 L CA 1.646 56.420 54.840 -0.110 0.000 0.745 222 L CB -1.188 40.733 42.059 -0.230 0.000 0.892 222 L HN 0.321 nan 8.230 nan 0.000 0.431 223 G N -0.045 108.726 108.800 -0.049 0.000 2.422 223 G HA2 -0.190 3.978 3.960 0.346 0.000 0.218 223 G HA3 -0.190 3.978 3.960 0.346 0.000 0.218 223 G C 1.653 176.539 174.900 -0.024 0.000 1.146 223 G CA 0.552 45.636 45.100 -0.026 0.000 0.769 223 G HN 0.204 nan 8.290 nan 0.000 0.547 224 L N -0.180 121.025 121.223 -0.029 0.000 2.017 224 L HA -0.038 4.510 4.340 0.346 0.000 0.208 224 L C 2.844 179.700 176.870 -0.024 0.000 1.073 224 L CA 0.678 55.502 54.840 -0.027 0.000 0.745 224 L CB -0.500 41.541 42.059 -0.030 0.000 0.894 224 L HN 0.164 nan 8.230 nan 0.000 0.432 225 V N -0.241 119.659 119.914 -0.022 0.000 2.453 225 V HA -0.207 4.121 4.120 0.346 0.000 0.247 225 V C 2.266 178.346 176.094 -0.022 0.000 1.048 225 V CA 1.636 63.923 62.300 -0.021 0.000 1.049 225 V CB -0.131 31.683 31.823 -0.014 0.000 0.672 225 V HN 0.470 nan 8.190 nan 0.000 0.457 226 E N -0.125 120.064 120.200 -0.018 0.000 2.153 226 E HA -0.142 4.416 4.350 0.346 0.000 0.194 226 E C 2.088 178.682 176.600 -0.010 0.000 0.988 226 E CA 1.486 57.881 56.400 -0.009 0.000 0.811 226 E CB -0.125 29.575 29.700 -0.000 0.000 0.746 226 E HN 0.532 nan 8.360 nan 0.000 0.466 227 S N -0.876 114.815 115.700 -0.014 0.000 2.575 227 S HA 0.155 4.832 4.470 0.346 0.000 0.215 227 S C 1.229 175.816 174.600 -0.022 0.000 0.966 227 S CA 0.464 58.655 58.200 -0.015 0.000 0.911 227 S CB 0.883 64.075 63.200 -0.014 0.000 0.780 227 S HN 0.499 nan 8.310 nan 0.000 0.514 228 G N 1.198 109.981 108.800 -0.028 0.000 2.143 228 G HA2 -0.278 3.890 3.960 0.346 0.000 0.249 228 G HA3 -0.278 3.890 3.960 0.346 0.000 0.249 228 G C 0.849 175.726 174.900 -0.038 0.000 0.981 228 G CA 0.520 45.596 45.100 -0.039 0.000 0.665 228 G HN 0.479 nan 8.290 nan 0.000 0.528 229 S N -0.645 115.036 115.700 -0.031 0.000 2.461 229 S HA 0.297 4.974 4.470 0.346 0.000 0.228 229 S C 0.901 175.486 174.600 -0.024 0.000 1.005 229 S CA 0.814 58.998 58.200 -0.027 0.000 0.942 229 S CB 0.241 63.425 63.200 -0.026 0.000 0.776 229 S HN 0.475 nan 8.310 nan 0.000 0.514 230 I N 1.113 121.670 120.570 -0.023 0.000 2.608 230 I HA 0.340 4.718 4.170 0.346 0.000 0.295 230 I C 0.233 176.328 176.117 -0.036 0.000 1.049 230 I CA -0.859 60.440 61.300 -0.002 0.000 1.063 230 I CB 1.834 39.847 38.000 0.022 0.000 1.248 230 I HN -0.086 nan 8.210 nan 0.000 0.424 231 D N 3.294 123.674 120.400 -0.033 0.000 2.149 231 D HA -0.002 4.845 4.640 0.346 0.000 0.206 231 D C -0.392 175.566 176.300 -0.570 0.000 0.967 231 D CA 1.810 55.643 54.000 -0.278 0.000 0.848 231 D CB 0.386 41.086 40.800 -0.167 0.000 0.998 231 D HN 0.414 nan 8.370 nan 0.000 0.474 232 Y N -0.319 120.100 120.300 0.198 0.000 2.492 232 Y HA 0.439 5.196 4.550 0.346 0.000 0.346 232 Y C -0.058 175.946 175.900 0.172 0.000 0.997 232 Y CA -1.232 56.979 58.100 0.184 0.000 1.025 232 Y CB 2.028 40.575 38.460 0.145 0.000 1.263 232 Y HN -0.216 nan 8.280 nan 0.000 0.454 233 I N -1.113 119.581 120.570 0.208 0.000 2.730 233 I HA 0.619 4.997 4.170 0.346 0.000 0.298 233 I C -1.689 174.441 176.117 0.022 0.000 1.089 233 I CA -1.022 60.387 61.300 0.182 0.000 1.041 233 I CB 2.168 40.242 38.000 0.123 0.000 1.235 233 I HN 0.314 nan 8.210 nan 0.000 0.423 234 F N 5.742 125.775 119.950 0.137 0.000 2.424 234 F HA 0.703 5.436 4.527 0.343 0.000 0.356 234 F C 0.107 175.859 175.800 -0.081 0.000 1.110 234 F CA -0.153 57.852 58.000 0.009 0.000 1.161 234 F CB 1.221 40.226 39.000 0.008 0.000 1.115 234 F HN 0.426 nan 8.300 nan 0.000 0.507 235 I N 2.082 122.626 120.570 -0.043 0.000 3.066 235 I HA 0.330 4.707 4.170 0.346 0.000 0.307 235 I C -1.351 174.641 176.117 -0.207 0.000 1.366 235 I CA -0.901 60.298 61.300 -0.168 0.000 0.972 235 I CB 1.674 39.622 38.000 -0.087 0.000 1.307 235 I HN 0.325 nan 8.210 nan 0.000 0.470 236 Y N 3.469 123.744 120.300 -0.042 0.000 2.497 236 Y HA 0.082 4.834 4.550 0.337 0.000 0.334 236 Y C 1.456 177.269 175.900 -0.146 0.000 1.199 236 Y CA 0.253 58.315 58.100 -0.062 0.000 1.425 236 Y CB 0.598 39.063 38.460 0.007 0.000 1.291 236 Y HN 0.504 nan 8.280 nan 0.000 0.562 237 K N 0.972 121.360 120.400 -0.019 0.000 2.063 237 K HA -0.224 4.304 4.320 0.346 0.000 0.208 237 K C 2.098 178.626 176.600 -0.121 0.000 1.048 237 K CA 1.843 57.974 56.287 -0.260 0.000 0.928 237 K CB -0.167 32.201 32.500 -0.220 0.000 0.713 237 K HN 0.821 nan 8.250 nan 0.000 0.442 238 S N -0.087 115.622 115.700 0.016 0.000 2.382 238 S HA -0.109 4.569 4.470 0.346 0.000 0.228 238 S C 2.006 176.661 174.600 0.093 0.000 1.027 238 S CA 1.373 59.607 58.200 0.056 0.000 0.991 238 S CB -0.508 62.706 63.200 0.024 0.000 0.823 238 S HN 0.140 nan 8.310 nan 0.000 0.469 239 V N 2.422 122.411 119.914 0.124 0.000 2.453 239 V HA -0.016 4.312 4.120 0.346 0.000 0.247 239 V C 3.157 179.356 176.094 0.175 0.000 1.048 239 V CA 1.439 63.852 62.300 0.189 0.000 1.049 239 V CB -1.490 30.441 31.823 0.181 0.000 0.672 239 V HN 0.667 nan 8.190 nan 0.000 0.457 240 A N -0.005 122.832 122.820 0.028 0.000 1.877 240 A HA -0.243 4.284 4.320 0.346 0.000 0.216 240 A C 2.300 179.916 177.584 0.054 0.000 1.186 240 A CA 2.020 54.057 52.037 0.000 0.000 0.620 240 A CB -0.429 18.468 19.000 -0.172 0.000 0.822 240 A HN 0.531 nan 8.150 nan 0.000 0.443 241 K N -0.631 119.774 120.400 0.008 0.000 2.057 241 K HA -0.179 4.349 4.320 0.346 0.000 0.207 241 K C 2.319 178.869 176.600 -0.083 0.000 1.049 241 K CA 1.683 57.930 56.287 -0.068 0.000 0.931 241 K CB -0.218 32.178 32.500 -0.173 0.000 0.714 241 K HN 0.603 nan 8.250 nan 0.000 0.440 242 Q N -0.276 119.561 119.800 0.062 0.000 2.170 242 Q HA -0.155 4.393 4.340 0.346 0.000 0.203 242 Q C 0.821 176.705 176.000 -0.193 0.000 0.976 242 Q CA 1.411 57.227 55.803 0.023 0.000 0.858 242 Q CB -0.013 28.732 28.738 0.011 0.000 0.907 242 Q HN 0.475 nan 8.270 nan 0.000 0.433 243 H N -0.693 118.389 119.070 0.019 0.000 2.505 243 H HA 0.186 4.936 4.556 0.323 0.000 0.289 243 H C -0.580 174.745 175.328 -0.005 0.000 1.052 243 H CA -0.243 55.811 56.048 0.010 0.000 1.156 243 H CB 0.203 29.971 29.762 0.009 0.000 1.507 243 H HN 0.207 nan 8.280 nan 0.000 0.548 244 N N 0.388 119.112 118.700 0.040 0.000 2.735 244 N HA -0.181 4.767 4.740 0.346 0.000 0.248 244 N C -1.178 174.341 175.510 0.016 0.000 1.083 244 N CA 0.360 53.417 53.050 0.012 0.000 0.703 244 N CB -1.236 37.253 38.487 0.004 0.000 1.005 244 N HN 0.400 nan 8.380 nan 0.000 0.550 245 L N -0.018 121.222 121.223 0.030 0.000 2.282 245 L HA 0.394 4.942 4.340 0.346 0.000 0.288 245 L C 0.623 177.459 176.870 -0.056 0.000 1.033 245 L CA -0.546 54.281 54.840 -0.022 0.000 0.807 245 L CB 1.448 43.494 42.059 -0.022 0.000 1.209 245 L HN 0.056 nan 8.230 nan 0.000 0.423 246 S N 1.879 117.447 115.700 -0.222 0.000 2.593 246 S HA 0.493 5.170 4.470 0.346 0.000 0.269 246 S C -0.808 173.327 174.600 -0.776 0.000 1.334 246 S CA -0.190 57.764 58.200 -0.411 0.000 1.015 246 S CB 0.730 63.756 63.200 -0.291 0.000 0.912 246 S HN 0.483 nan 8.310 nan 0.000 0.541 247 Y N -1.162 118.741 120.300 -0.662 0.000 2.713 247 Y HA 0.712 5.472 4.550 0.350 0.000 0.335 247 Y C -1.149 174.717 175.900 -0.057 0.000 1.222 247 Y CA -1.650 56.105 58.100 -0.574 0.000 1.061 247 Y CB 0.476 38.751 38.460 -0.308 0.000 1.314 247 Y HN 0.606 nan 8.280 nan 0.000 0.453 248 I N 0.297 121.057 120.570 0.317 0.000 2.603 248 I HA 0.870 5.247 4.170 0.346 0.000 0.300 248 I C -0.260 175.988 176.117 0.219 0.000 1.017 248 I CA -0.932 60.513 61.300 0.242 0.000 1.098 248 I CB 2.404 40.547 38.000 0.239 0.000 1.279 248 I HN 0.823 nan 8.210 nan 0.000 0.437 249 T N 3.114 117.762 114.554 0.157 0.000 2.928 249 T HA 0.700 5.258 4.350 0.346 0.000 0.284 249 T C -0.219 174.479 174.700 -0.003 0.000 1.008 249 T CA -0.763 61.397 62.100 0.100 0.000 1.057 249 T CB 1.594 70.535 68.868 0.122 0.000 1.018 249 T HN 0.573 nan 8.240 nan 0.000 0.493 250 L N 1.158 122.339 121.223 -0.071 0.000 2.331 250 L HA 0.554 5.102 4.340 0.346 0.000 0.268 250 L C -2.294 174.524 176.870 -0.087 0.000 1.015 250 L CA -2.975 51.789 54.840 -0.127 0.000 0.807 250 L CB 1.159 43.062 42.059 -0.259 0.000 1.293 250 L HN 0.434 nan 8.230 nan 0.000 0.451 251 P HA -0.021 nan 4.420 nan 0.000 0.265 251 P C 0.430 177.603 177.300 -0.212 0.000 1.187 251 P CA 0.012 62.949 63.100 -0.272 0.000 0.766 251 P CB 0.649 31.867 31.700 -0.803 0.000 0.820 252 S N 1.618 117.238 115.700 -0.134 0.000 2.400 252 S HA -0.228 4.450 4.470 0.346 0.000 0.232 252 S C 1.297 175.885 174.600 -0.020 0.000 1.025 252 S CA 1.227 59.402 58.200 -0.042 0.000 0.993 252 S CB -0.838 62.347 63.200 -0.026 0.000 0.808 252 S HN 0.523 nan 8.310 nan 0.000 0.478 253 E N 0.878 120.948 120.200 -0.217 0.000 2.478 253 E HA 0.069 4.627 4.350 0.346 0.000 0.198 253 E C 1.677 178.354 176.600 0.128 0.000 1.046 253 E CA 1.065 57.300 56.400 -0.276 0.000 0.870 253 E CB -0.216 28.969 29.700 -0.858 0.000 0.818 253 E HN 0.943 nan 8.360 nan 0.000 0.527 254 I N -2.463 118.143 120.570 0.060 0.000 4.439 254 I HA 0.120 4.498 4.170 0.346 0.000 0.331 254 I C 1.048 177.148 176.117 -0.028 0.000 1.345 254 I CA -0.184 61.179 61.300 0.104 0.000 1.193 254 I CB 0.282 38.310 38.000 0.047 0.000 1.221 254 I HN -0.147 nan 8.210 nan 0.000 0.429 255 N N 2.463 121.142 118.700 -0.035 0.000 2.398 255 N HA 0.045 4.993 4.740 0.346 0.000 0.188 255 N C 1.079 176.474 175.510 -0.193 0.000 1.122 255 N CA 0.319 53.308 53.050 -0.102 0.000 0.866 255 N CB -0.227 38.225 38.487 -0.059 0.000 0.970 255 N HN 0.538 nan 8.380 nan 0.000 0.462 256 L N -2.460 118.484 121.223 -0.465 0.000 4.625 256 L HA -0.204 4.344 4.340 0.346 0.000 0.428 256 L C 1.134 177.850 176.870 -0.258 0.000 1.129 256 L CA 0.766 55.160 54.840 -0.745 0.000 0.978 256 L CB -1.855 39.891 42.059 -0.522 0.000 2.043 256 L HN 0.494 nan 8.230 nan 0.000 0.847 257 G N -1.617 107.158 108.800 -0.041 0.000 3.159 257 G HA2 0.070 4.238 3.960 0.346 0.000 0.232 257 G HA3 0.070 4.238 3.960 0.346 0.000 0.232 257 G C 0.118 175.075 174.900 0.094 0.000 1.116 257 G CA 0.322 45.431 45.100 0.015 0.000 0.767 257 G HN 0.287 nan 8.290 nan 0.000 0.547 258 D N 0.000 120.512 120.400 0.186 0.000 2.427 258 D HA 0.291 5.139 4.640 0.346 0.000 0.226 258 D C 0.603 176.990 176.300 0.144 0.000 1.076 258 D CA -0.948 53.162 54.000 0.183 0.000 0.849 258 D CB 0.778 41.654 40.800 0.127 0.000 1.052 258 D HN -0.024 nan 8.370 nan 0.000 0.515 259 F N 1.601 121.617 119.950 0.110 0.000 2.250 259 F HA -0.186 4.548 4.527 0.344 0.000 0.301 259 F C 2.687 178.493 175.800 0.010 0.000 1.077 259 F CA 1.185 59.236 58.000 0.085 0.000 1.348 259 F CB -0.320 38.716 39.000 0.061 0.000 1.040 259 F HN 0.399 nan 8.300 nan 0.000 0.509 260 S N -0.865 114.921 115.700 0.145 0.000 2.515 260 S HA -0.081 4.596 4.470 0.346 0.000 0.231 260 S C 1.454 176.008 174.600 -0.076 0.000 0.987 260 S CA 0.571 58.796 58.200 0.042 0.000 0.936 260 S CB -0.250 62.971 63.200 0.035 0.000 0.766 260 S HN 0.143 nan 8.310 nan 0.000 0.528 261 K N 1.557 121.819 120.400 -0.230 0.000 2.437 261 K HA 0.245 4.773 4.320 0.346 0.000 0.205 261 K C 1.455 177.624 176.600 -0.718 0.000 1.026 261 K CA 0.165 56.158 56.287 -0.489 0.000 1.153 261 K CB -0.074 32.004 32.500 -0.702 0.000 0.863 261 K HN 0.755 nan 8.250 nan 0.000 0.502 262 E N 1.733 121.725 120.200 -0.346 0.000 2.097 262 E HA -0.234 4.324 4.350 0.346 0.000 0.196 262 E C 1.057 177.627 176.600 -0.050 0.000 1.000 262 E CA 1.376 57.703 56.400 -0.121 0.000 0.804 262 E CB 0.291 30.009 29.700 0.031 0.000 0.740 262 E HN -0.039 nan 8.360 nan 0.000 0.454 263 K N -0.036 120.339 120.400 -0.042 0.000 2.148 263 K HA -0.122 4.406 4.320 0.346 0.000 0.204 263 K C 1.966 178.571 176.600 0.010 0.000 1.050 263 K CA 0.901 57.187 56.287 -0.001 0.000 0.942 263 K CB -0.568 31.937 32.500 0.009 0.000 0.724 263 K HN 0.244 nan 8.250 nan 0.000 0.446 264 F N 0.835 120.701 119.950 -0.140 0.000 2.113 264 F HA -0.191 4.543 4.527 0.345 0.000 0.297 264 F C 2.113 177.927 175.800 0.025 0.000 1.103 264 F CA 1.331 59.283 58.000 -0.080 0.000 1.248 264 F CB -0.327 38.602 39.000 -0.120 0.000 0.999 264 F HN 0.006 nan 8.300 nan 0.000 0.475 265 Y N -0.331 120.076 120.300 0.179 0.000 2.165 265 Y HA -0.230 4.530 4.550 0.349 0.000 0.286 265 Y C 2.667 178.539 175.900 -0.047 0.000 1.155 265 Y CA 0.323 58.464 58.100 0.068 0.000 1.164 265 Y CB -1.150 37.334 38.460 0.041 0.000 0.978 265 Y HN 0.149 nan 8.280 nan 0.000 0.513 266 G N -0.195 108.673 108.800 0.114 0.000 2.564 266 G HA2 -0.229 3.939 3.960 0.346 0.000 0.216 266 G HA3 -0.229 3.939 3.960 0.346 0.000 0.216 266 G C 1.249 176.111 174.900 -0.063 0.000 1.124 266 G CA 0.503 45.611 45.100 0.014 0.000 0.764 266 G HN 0.481 nan 8.290 nan 0.000 0.550 267 Q N -0.796 118.930 119.800 -0.122 0.000 2.224 267 Q HA 0.056 4.604 4.340 0.346 0.000 0.203 267 Q C 0.430 176.335 176.000 -0.159 0.000 0.970 267 Q CA 0.355 56.053 55.803 -0.175 0.000 0.865 267 Q CB 0.230 28.788 28.738 -0.300 0.000 0.922 267 Q HN 0.353 nan 8.270 nan 0.000 0.445 268 I N -0.041 120.443 120.570 -0.143 0.000 2.460 268 I HA 0.301 4.678 4.170 0.346 0.000 0.298 268 I C -0.034 175.981 176.117 -0.169 0.000 0.989 268 I CA -0.201 60.999 61.300 -0.167 0.000 1.173 268 I CB 1.879 39.780 38.000 -0.165 0.000 1.338 268 I HN -0.162 nan 8.210 nan 0.000 0.456 269 S N 5.292 120.860 115.700 -0.221 0.000 2.618 269 S HA 0.713 5.391 4.470 0.346 0.000 0.277 269 S C -0.898 173.505 174.600 -0.329 0.000 1.138 269 S CA -0.544 57.507 58.200 -0.248 0.000 0.844 269 S CB 2.911 65.975 63.200 -0.227 0.000 1.127 269 S HN 0.543 nan 8.310 nan 0.000 0.474 270 I N 1.175 121.530 120.570 -0.358 0.000 2.686 270 I HA 0.515 4.893 4.170 0.346 0.000 0.295 270 I C -1.244 174.623 176.117 -0.417 0.000 1.114 270 I CA -0.164 60.890 61.300 -0.410 0.000 1.038 270 I CB 2.201 39.999 38.000 -0.336 0.000 1.238 270 I HN 0.541 nan 8.210 nan 0.000 0.420 271 T N 7.505 121.786 114.554 -0.456 0.000 2.771 271 T HA 0.503 5.061 4.350 0.346 0.000 0.281 271 T C -0.324 174.264 174.700 -0.186 0.000 0.982 271 T CA -0.410 61.505 62.100 -0.308 0.000 0.978 271 T CB 0.881 69.582 68.868 -0.279 0.000 0.930 271 T HN 0.300 nan 8.240 nan 0.000 0.447 272 L N 2.559 123.695 121.223 -0.145 0.000 2.292 272 L HA 0.422 4.969 4.340 0.346 0.000 0.284 272 L C 1.779 178.640 176.870 -0.015 0.000 1.065 272 L CA -0.669 54.125 54.840 -0.076 0.000 0.806 272 L CB 0.931 42.937 42.059 -0.088 0.000 1.175 272 L HN 0.853 nan 8.230 nan 0.000 0.431 273 G N 1.025 109.838 108.800 0.021 0.000 2.422 273 G HA2 -0.253 3.915 3.960 0.346 0.000 0.218 273 G HA3 -0.253 3.915 3.960 0.346 0.000 0.218 273 G C 1.598 176.513 174.900 0.024 0.000 1.146 273 G CA 0.981 46.105 45.100 0.040 0.000 0.769 273 G HN 0.724 nan 8.290 nan 0.000 0.547 274 S N 0.491 116.201 115.700 0.017 0.000 2.383 274 S HA -0.136 4.542 4.470 0.346 0.000 0.227 274 S C 2.234 176.835 174.600 0.002 0.000 1.026 274 S CA 2.121 60.328 58.200 0.011 0.000 0.981 274 S CB -0.632 62.575 63.200 0.011 0.000 0.818 274 S HN 0.540 nan 8.310 nan 0.000 0.472 275 T N -3.719 110.830 114.554 -0.009 0.000 2.990 275 T HA 0.518 5.075 4.350 0.346 0.000 0.249 275 T C 1.704 176.395 174.700 -0.015 0.000 1.039 275 T CA 0.740 62.830 62.100 -0.016 0.000 1.036 275 T CB -0.179 68.667 68.868 -0.036 0.000 0.994 275 T HN 1.206 nan 8.240 nan 0.000 0.489 276 G N 1.691 110.483 108.800 -0.012 0.000 2.162 276 G HA2 -0.249 3.918 3.960 0.346 0.000 0.260 276 G HA3 -0.249 3.918 3.960 0.346 0.000 0.260 276 G C -0.036 174.851 174.900 -0.022 0.000 0.976 276 G CA 0.484 45.583 45.100 -0.002 0.000 0.655 276 G HN 0.692 nan 8.290 nan 0.000 0.533 277 K N 0.143 120.511 120.400 -0.054 0.000 2.166 277 K HA 0.618 5.146 4.320 0.346 0.000 0.245 277 K C -0.183 176.335 176.600 -0.136 0.000 0.967 277 K CA -0.504 55.735 56.287 -0.080 0.000 0.863 277 K CB 1.376 33.829 32.500 -0.078 0.000 1.107 277 K HN 0.071 nan 8.250 nan 0.000 0.436 278 T N 1.699 116.165 114.554 -0.147 0.000 2.875 278 T HA 0.494 5.052 4.350 0.346 0.000 0.284 278 T C -0.032 174.528 174.700 -0.234 0.000 0.995 278 T CA -0.492 61.485 62.100 -0.205 0.000 1.060 278 T CB 0.527 69.288 68.868 -0.177 0.000 0.967 278 T HN 0.317 nan 8.240 nan 0.000 0.476 279 I N 2.211 122.595 120.570 -0.310 0.000 2.499 279 I HA 0.394 4.771 4.170 0.346 0.000 0.288 279 I C -0.001 175.948 176.117 -0.280 0.000 1.048 279 I CA -0.950 60.151 61.300 -0.332 0.000 1.062 279 I CB 2.170 39.849 38.000 -0.534 0.000 1.238 279 I HN 0.397 nan 8.210 nan 0.000 0.426 280 K N 4.440 124.723 120.400 -0.196 0.000 2.185 280 K HA 0.640 5.167 4.320 0.346 0.000 0.271 280 K C -0.074 176.458 176.600 -0.113 0.000 1.013 280 K CA -0.379 55.822 56.287 -0.142 0.000 0.943 280 K CB 1.260 33.707 32.500 -0.089 0.000 0.998 280 K HN 0.724 nan 8.250 nan 0.000 0.468 281 A N 3.934 126.700 122.820 -0.089 0.000 2.440 281 A HA 0.251 4.779 4.320 0.346 0.000 0.251 281 A C -0.639 176.948 177.584 0.005 0.000 1.089 281 A CA 0.089 52.088 52.037 -0.063 0.000 0.779 281 A CB 0.042 19.002 19.000 -0.065 0.000 1.022 281 A HN 0.873 nan 8.150 nan 0.000 0.492 282 K N 1.247 121.634 120.400 -0.021 0.000 2.615 282 K HA 0.597 5.125 4.320 0.346 0.000 0.291 282 K C -3.408 173.173 176.600 -0.032 0.000 1.017 282 K CA -1.936 54.397 56.287 0.076 0.000 0.882 282 K CB 0.621 33.167 32.500 0.076 0.000 1.522 282 K HN 0.250 nan 8.250 nan 0.000 0.412 283 P HA 0.065 nan 4.420 nan 0.000 0.266 283 P C -0.554 176.604 177.300 -0.238 0.000 1.195 283 P CA 0.043 62.972 63.100 -0.284 0.000 0.768 283 P CB 0.270 31.496 31.700 -0.790 0.000 0.838 284 I N 2.910 123.353 120.570 -0.211 0.000 2.581 284 I HA 0.032 4.410 4.170 0.346 0.000 0.285 284 I C -0.057 176.100 176.117 0.066 0.000 1.129 284 I CA 0.519 61.794 61.300 -0.041 0.000 1.397 284 I CB 0.064 38.084 38.000 0.032 0.000 1.399 284 I HN -0.007 nan 8.210 nan 0.000 0.537 285 V N 7.533 127.535 119.914 0.145 0.000 2.525 285 V HA 0.292 4.620 4.120 0.346 0.000 0.299 285 V C -0.544 175.662 176.094 0.186 0.000 1.034 285 V CA -0.805 61.625 62.300 0.216 0.000 0.863 285 V CB 1.385 33.343 31.823 0.226 0.000 0.999 285 V HN 0.324 nan 8.190 nan 0.000 0.423 286 Y N 2.300 122.474 120.300 -0.211 0.000 2.304 286 Y HA 0.692 5.440 4.550 0.330 0.000 0.327 286 Y C 0.955 176.768 175.900 -0.145 0.000 1.209 286 Y CA -0.008 57.913 58.100 -0.298 0.000 1.299 286 Y CB 1.569 39.591 38.460 -0.730 0.000 1.249 286 Y HN 0.726 nan 8.280 nan 0.000 0.519 287 G N 0.654 109.611 108.800 0.260 0.000 2.563 287 G HA2 0.594 4.762 3.960 0.346 0.000 0.302 287 G HA3 0.594 4.762 3.960 0.346 0.000 0.302 287 G C -1.957 173.241 174.900 0.498 0.000 1.301 287 G CA -0.763 44.579 45.100 0.404 0.000 0.965 287 G HN 0.615 nan 8.290 nan 0.000 0.480 288 V N -0.308 119.845 119.914 0.399 0.000 3.049 288 V HA 0.929 5.257 4.120 0.346 0.000 0.309 288 V C -0.642 175.509 176.094 0.095 0.000 1.148 288 V CA -0.093 62.346 62.300 0.232 0.000 0.990 288 V CB 2.303 34.153 31.823 0.044 0.000 1.039 288 V HN 1.167 nan 8.190 nan 0.000 0.430 289 T N 3.234 117.795 114.554 0.013 0.000 2.821 289 T HA 0.667 5.225 4.350 0.346 0.000 0.306 289 T C -1.932 172.716 174.700 -0.087 0.000 1.313 289 T CA -0.265 61.685 62.100 -0.251 0.000 1.012 289 T CB 1.756 70.390 68.868 -0.390 0.000 1.298 289 T HN 0.696 nan 8.240 nan 0.000 0.502 290 V N 3.790 123.648 119.914 -0.093 0.000 2.495 290 V HA 0.511 4.839 4.120 0.346 0.000 0.298 290 V C 0.158 176.301 176.094 0.082 0.000 1.031 290 V CA -0.884 61.486 62.300 0.116 0.000 0.871 290 V CB 1.515 33.515 31.823 0.295 0.000 0.988 290 V HN 0.779 nan 8.190 nan 0.000 0.432 291 L N 3.415 124.678 121.223 0.067 0.000 2.461 291 L HA 0.228 4.775 4.340 0.346 0.000 0.272 291 L C 1.719 178.661 176.870 0.121 0.000 1.197 291 L CA -0.292 54.601 54.840 0.089 0.000 0.836 291 L CB 0.294 42.404 42.059 0.084 0.000 1.105 291 L HN 0.639 nan 8.230 nan 0.000 0.477 292 K N 1.232 121.709 120.400 0.128 0.000 2.063 292 K HA -0.165 4.363 4.320 0.346 0.000 0.208 292 K C 0.855 177.505 176.600 0.083 0.000 1.048 292 K CA 1.677 58.032 56.287 0.113 0.000 0.928 292 K CB 0.012 32.564 32.500 0.088 0.000 0.713 292 K HN 0.547 nan 8.250 nan 0.000 0.442 293 D N 0.290 120.737 120.400 0.078 0.000 2.395 293 D HA 0.175 5.023 4.640 0.346 0.000 0.226 293 D C -0.720 175.611 176.300 0.053 0.000 1.146 293 D CA 0.167 54.202 54.000 0.059 0.000 0.830 293 D CB -0.004 40.830 40.800 0.057 0.000 0.958 293 D HN 0.284 nan 8.370 nan 0.000 0.501 294 A N 1.545 124.397 122.820 0.054 0.000 2.567 294 A HA 0.111 4.638 4.320 0.346 0.000 0.240 294 A C -1.075 176.521 177.584 0.021 0.000 1.053 294 A CA -0.562 51.493 52.037 0.031 0.000 0.755 294 A CB 0.405 19.429 19.000 0.040 0.000 0.978 294 A HN 0.006 nan 8.150 nan 0.000 0.507 295 P HA -0.103 nan 4.420 nan 0.000 0.216 295 P C 0.067 177.368 177.300 0.003 0.000 1.150 295 P CA 1.558 64.660 63.100 0.003 0.000 0.837 295 P CB 0.045 31.740 31.700 -0.008 0.000 0.786 296 N N -1.529 117.171 118.700 -0.001 0.000 2.757 296 N HA 0.194 5.142 4.740 0.346 0.000 0.296 296 N C 0.777 176.301 175.510 0.024 0.000 1.874 296 N CA -0.360 52.693 53.050 0.005 0.000 0.885 296 N CB 0.253 38.732 38.487 -0.015 0.000 1.242 296 N HN -0.145 nan 8.380 nan 0.000 0.488 297 R N 0.562 121.084 120.500 0.036 0.000 2.091 297 R HA -0.182 4.366 4.340 0.346 0.000 0.238 297 R C 0.804 177.143 176.300 0.065 0.000 1.136 297 R CA 1.799 57.933 56.100 0.057 0.000 0.959 297 R CB 0.275 30.612 30.300 0.061 0.000 0.856 297 R HN 0.284 nan 8.270 nan 0.000 0.437 298 E N -0.209 120.025 120.200 0.056 0.000 2.038 298 E HA -0.168 4.390 4.350 0.346 0.000 0.195 298 E C 1.951 178.610 176.600 0.098 0.000 1.000 298 E CA 1.571 58.010 56.400 0.066 0.000 0.803 298 E CB -0.327 29.405 29.700 0.053 0.000 0.750 298 E HN 0.131 nan 8.360 nan 0.000 0.448 299 V N 0.892 120.867 119.914 0.101 0.000 2.515 299 V HA -0.203 4.125 4.120 0.346 0.000 0.250 299 V C 2.161 178.347 176.094 0.155 0.000 1.058 299 V CA 1.581 63.980 62.300 0.165 0.000 1.064 299 V CB -0.837 31.064 31.823 0.129 0.000 0.675 299 V HN 0.337 nan 8.190 nan 0.000 0.461 300 A N 0.175 123.051 122.820 0.093 0.000 1.902 300 A HA -0.151 4.376 4.320 0.346 0.000 0.217 300 A C 2.155 179.817 177.584 0.130 0.000 1.181 300 A CA 1.603 53.698 52.037 0.097 0.000 0.623 300 A CB -0.426 18.622 19.000 0.080 0.000 0.818 300 A HN 0.397 nan 8.150 nan 0.000 0.443 301 I N 0.079 120.716 120.570 0.112 0.000 2.315 301 I HA -0.154 4.224 4.170 0.346 0.000 0.248 301 I C 2.324 178.482 176.117 0.068 0.000 1.117 301 I CA 1.201 62.552 61.300 0.086 0.000 1.404 301 I CB -1.229 36.806 38.000 0.057 0.000 1.071 301 I HN 0.397 nan 8.210 nan 0.000 0.419 302 E N 0.188 120.465 120.200 0.129 0.000 2.110 302 E HA -0.235 4.323 4.350 0.346 0.000 0.193 302 E C 2.112 178.742 176.600 0.049 0.000 0.988 302 E CA 1.047 57.572 56.400 0.208 0.000 0.804 302 E CB -0.397 29.563 29.700 0.433 0.000 0.745 302 E HN 0.410 nan 8.360 nan 0.000 0.458 303 F N 1.570 121.274 119.950 -0.410 0.000 2.134 303 F HA -0.159 4.570 4.527 0.336 0.000 0.299 303 F C 2.259 177.821 175.800 -0.397 0.000 1.097 303 F CA 0.992 58.434 58.000 -0.930 0.000 1.264 303 F CB -0.420 38.091 39.000 -0.814 0.000 1.001 303 F HN -0.049 nan 8.300 nan 0.000 0.479 304 L N 0.485 121.531 121.223 -0.294 0.000 2.012 304 L HA -0.224 4.324 4.340 0.346 0.000 0.210 304 L C 2.680 179.369 176.870 -0.303 0.000 1.073 304 L CA 1.608 56.258 54.840 -0.317 0.000 0.748 304 L CB -0.464 41.561 42.059 -0.057 0.000 0.891 304 L HN 0.051 nan 8.230 nan 0.000 0.431 305 R N -1.623 118.774 120.500 -0.172 0.000 2.120 305 R HA -0.214 4.334 4.340 0.346 0.000 0.234 305 R C 2.192 178.380 176.300 -0.186 0.000 1.123 305 R CA 1.669 57.688 56.100 -0.135 0.000 0.975 305 R CB -0.593 29.677 30.300 -0.049 0.000 0.866 305 R HN 0.425 nan 8.270 nan 0.000 0.446 306 Y N 1.481 121.580 120.300 -0.335 0.000 2.200 306 Y HA -0.208 4.546 4.550 0.341 0.000 0.290 306 Y C 2.147 177.832 175.900 -0.358 0.000 1.137 306 Y CA 1.252 59.143 58.100 -0.348 0.000 1.163 306 Y CB -0.249 38.051 38.460 -0.266 0.000 0.988 306 Y HN -0.025 nan 8.280 nan 0.000 0.518 307 L N 0.077 121.008 121.223 -0.487 0.000 2.079 307 L HA -0.198 4.350 4.340 0.346 0.000 0.210 307 L C 1.776 178.495 176.870 -0.251 0.000 1.081 307 L CA 1.851 56.402 54.840 -0.482 0.000 0.752 307 L CB -0.682 40.909 42.059 -0.780 0.000 0.896 307 L HN 0.319 nan 8.230 nan 0.000 0.433 308 L N -0.636 120.440 121.223 -0.246 0.000 2.418 308 L HA 0.055 4.603 4.340 0.346 0.000 0.218 308 L C 1.605 178.455 176.870 -0.034 0.000 1.125 308 L CA 0.337 55.134 54.840 -0.072 0.000 0.835 308 L CB -0.738 41.244 42.059 -0.129 0.000 0.953 308 L HN 0.408 nan 8.230 nan 0.000 0.454 309 S N -0.020 115.560 115.700 -0.199 0.000 2.606 309 S HA -0.069 4.609 4.470 0.346 0.000 0.257 309 S C 1.277 175.736 174.600 -0.236 0.000 1.327 309 S CA -0.067 57.994 58.200 -0.232 0.000 0.984 309 S CB 0.659 63.634 63.200 -0.376 0.000 0.941 309 S HN 0.445 nan 8.310 nan 0.000 0.576 310 E N 0.973 121.050 120.200 -0.204 0.000 2.209 310 E HA -0.249 4.309 4.350 0.346 0.000 0.196 310 E C 1.339 177.787 176.600 -0.253 0.000 0.993 310 E CA 1.292 57.576 56.400 -0.194 0.000 0.819 310 E CB -0.510 29.113 29.700 -0.129 0.000 0.745 310 E HN 0.620 nan 8.360 nan 0.000 0.477 311 N N 1.290 119.790 118.700 -0.332 0.000 2.106 311 N HA -0.096 4.852 4.740 0.346 0.000 0.188 311 N C 2.089 177.405 175.510 -0.323 0.000 1.029 311 N CA 1.495 54.338 53.050 -0.345 0.000 0.848 311 N CB -0.529 37.616 38.487 -0.569 0.000 1.007 311 N HN 0.389 nan 8.380 nan 0.000 0.423 312 G N 1.507 110.060 108.800 -0.412 0.000 2.402 312 G HA2 -0.260 3.908 3.960 0.346 0.000 0.216 312 G HA3 -0.260 3.908 3.960 0.346 0.000 0.216 312 G C 1.610 176.293 174.900 -0.360 0.000 1.162 312 G CA 0.767 45.735 45.100 -0.220 0.000 0.777 312 G HN 0.316 nan 8.290 nan 0.000 0.539 313 K N 0.459 120.422 120.400 -0.728 0.000 2.026 313 K HA -0.094 4.434 4.320 0.346 0.000 0.208 313 K C 2.512 178.783 176.600 -0.548 0.000 1.048 313 K CA 1.303 56.846 56.287 -1.238 0.000 0.929 313 K CB -0.215 31.747 32.500 -0.897 0.000 0.713 313 K HN 0.266 nan 8.250 nan 0.000 0.439 314 R N 0.746 121.053 120.500 -0.322 0.000 2.091 314 R HA -0.135 4.413 4.340 0.346 0.000 0.238 314 R C 2.174 178.398 176.300 -0.127 0.000 1.136 314 R CA 1.838 57.827 56.100 -0.184 0.000 0.959 314 R CB -0.331 29.888 30.300 -0.135 0.000 0.856 314 R HN 0.265 nan 8.270 nan 0.000 0.437 315 I N 0.135 120.653 120.570 -0.085 0.000 2.252 315 I HA -0.247 4.131 4.170 0.346 0.000 0.245 315 I C 1.857 177.952 176.117 -0.037 0.000 1.102 315 I CA 1.088 62.368 61.300 -0.033 0.000 1.385 315 I CB -0.243 37.778 38.000 0.035 0.000 1.064 315 I HN 0.129 nan 8.210 nan 0.000 0.414 316 F N 1.354 121.198 119.950 -0.177 0.000 2.146 316 F HA -0.179 4.563 4.527 0.358 0.000 0.298 316 F C 2.534 178.243 175.800 -0.151 0.000 1.096 316 F CA 1.489 59.426 58.000 -0.104 0.000 1.275 316 F CB -0.518 38.478 39.000 -0.007 0.000 1.008 316 F HN 0.067 nan 8.300 nan 0.000 0.480 317 E N -0.031 120.156 120.200 -0.022 0.000 2.110 317 E HA -0.253 4.305 4.350 0.346 0.000 0.193 317 E C 2.140 178.649 176.600 -0.151 0.000 0.988 317 E CA 1.182 57.542 56.400 -0.066 0.000 0.804 317 E CB -0.293 29.358 29.700 -0.081 0.000 0.745 317 E HN 0.338 nan 8.360 nan 0.000 0.458 318 K N 1.038 121.333 120.400 -0.175 0.000 2.152 318 K HA -0.120 4.407 4.320 0.346 0.000 0.206 318 K C 1.077 177.381 176.600 -0.492 0.000 1.048 318 K CA 1.071 57.218 56.287 -0.232 0.000 0.933 318 K CB 0.083 32.490 32.500 -0.154 0.000 0.721 318 K HN 0.002 nan 8.250 nan 0.000 0.447 319 N N 1.041 119.468 118.700 -0.455 0.000 2.327 319 N HA -0.011 4.937 4.740 0.346 0.000 0.231 319 N C -0.869 174.326 175.510 -0.524 0.000 1.130 319 N CA 0.190 52.900 53.050 -0.568 0.000 0.845 319 N CB 0.280 38.569 38.487 -0.330 0.000 1.073 319 N HN 0.286 nan 8.380 nan 0.000 0.496 320 H N -1.064 117.986 119.070 -0.034 0.000 2.862 320 H HA -0.180 4.582 4.556 0.343 0.000 0.290 320 H C -0.052 175.274 175.328 -0.004 0.000 1.211 320 H CA 0.640 56.681 56.048 -0.011 0.000 1.140 320 H CB -1.857 27.900 29.762 -0.008 0.000 1.341 320 H HN 0.486 nan 8.280 nan 0.000 0.392 321 Q N 1.072 120.900 119.800 0.046 0.000 2.323 321 Q HA 0.281 4.828 4.340 0.346 0.000 0.271 321 Q C -0.989 175.103 176.000 0.154 0.000 1.048 321 Q CA -0.768 55.082 55.803 0.079 0.000 0.792 321 Q CB 1.735 30.509 28.738 0.060 0.000 1.280 321 Q HN 0.128 nan 8.270 nan 0.000 0.441 322 D N 3.000 123.467 120.400 0.113 0.000 2.304 322 D HA 0.204 5.051 4.640 0.346 0.000 0.247 322 D C -0.331 176.093 176.300 0.208 0.000 1.089 322 D CA 0.202 54.284 54.000 0.137 0.000 0.910 322 D CB 0.802 41.661 40.800 0.098 0.000 1.199 322 D HN 0.417 nan 8.370 nan 0.000 0.426 323 F N 0.544 120.461 119.950 -0.055 0.000 2.375 323 F HA 0.117 4.847 4.527 0.339 0.000 0.313 323 F C 0.974 176.717 175.800 -0.095 0.000 1.176 323 F CA -1.055 56.876 58.000 -0.115 0.000 1.142 323 F CB 0.849 39.790 39.000 -0.098 0.000 1.275 323 F HN 0.131 nan 8.300 nan 0.000 0.544 324 L N 0.000 121.177 121.223 -0.076 0.000 2.949 324 L HA 0.000 4.548 4.340 0.346 0.000 0.249 324 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 324 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502