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 3hvf_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCGTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.017 176.000 0.029 0.000 1.003 25 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 25 Q CB 0.000 28.748 28.738 0.018 0.000 1.108 26 T N 2.045 116.619 114.554 0.034 0.000 2.809 26 T HA 0.691 5.011 4.350 -0.050 0.000 0.284 26 T C 0.397 175.122 174.700 0.042 0.000 0.992 26 T CA 0.110 62.239 62.100 0.049 0.000 0.957 26 T CB 1.048 69.949 68.868 0.056 0.000 0.942 26 T HN 1.312 nan 8.240 nan 0.000 0.439 27 S N 2.188 117.916 115.700 0.047 0.000 2.681 27 S HA 0.655 5.095 4.470 -0.050 0.000 0.270 27 S C 1.800 176.418 174.600 0.031 0.000 1.209 27 S CA -0.325 57.896 58.200 0.035 0.000 0.988 27 S CB 0.915 64.136 63.200 0.034 0.000 1.006 27 S HN 0.729 nan 8.310 nan 0.000 0.558 28 A N 0.665 123.497 122.820 0.020 0.000 1.902 28 A HA 0.018 4.308 4.320 -0.050 0.000 0.217 28 A C 2.153 179.739 177.584 0.004 0.000 1.181 28 A CA 1.623 53.666 52.037 0.011 0.000 0.623 28 A CB -1.346 17.658 19.000 0.007 0.000 0.818 28 A HN 0.759 nan 8.150 nan 0.000 0.443 29 V N -0.178 119.740 119.914 0.006 0.000 2.358 29 V HA -0.305 3.785 4.120 -0.050 0.000 0.246 29 V C 2.636 178.723 176.094 -0.012 0.000 1.047 29 V CA 2.280 64.576 62.300 -0.006 0.000 1.035 29 V CB -0.810 31.015 31.823 0.003 0.000 0.658 29 V HN 0.652 nan 8.190 nan 0.000 0.452 30 Q N -0.716 119.104 119.800 0.033 0.000 2.124 30 Q HA -0.254 4.056 4.340 -0.050 0.000 0.202 30 Q C 2.349 178.372 176.000 0.038 0.000 0.977 30 Q CA 1.614 57.469 55.803 0.086 0.000 0.850 30 Q CB -0.157 28.683 28.738 0.170 0.000 0.901 30 Q HN 0.691 nan 8.270 nan 0.000 0.429 31 Q N 0.483 120.300 119.800 0.029 0.000 2.084 31 Q HA -0.152 4.158 4.340 -0.050 0.000 0.202 31 Q C 1.864 177.844 176.000 -0.035 0.000 0.978 31 Q CA 1.152 56.965 55.803 0.016 0.000 0.844 31 Q CB 0.040 28.789 28.738 0.018 0.000 0.898 31 Q HN 0.236 nan 8.270 nan 0.000 0.426 32 K N 0.421 120.789 120.400 -0.054 0.000 2.097 32 K HA -0.092 4.198 4.320 -0.050 0.000 0.205 32 K C 2.039 178.553 176.600 -0.144 0.000 1.050 32 K CA 0.901 57.141 56.287 -0.078 0.000 0.938 32 K CB -0.058 32.403 32.500 -0.065 0.000 0.718 32 K HN 0.167 nan 8.250 nan 0.000 0.442 33 L N 0.454 121.539 121.223 -0.230 0.000 2.093 33 L HA -0.159 4.151 4.340 -0.050 0.000 0.208 33 L C 2.558 179.099 176.870 -0.549 0.000 1.085 33 L CA 0.983 55.565 54.840 -0.431 0.000 0.755 33 L CB -0.541 41.145 42.059 -0.623 0.000 0.904 33 L HN 0.203 nan 8.230 nan 0.000 0.435 34 A N 0.016 122.587 122.820 -0.414 0.000 1.930 34 A HA -0.122 4.168 4.320 -0.050 0.000 0.217 34 A C 2.528 180.085 177.584 -0.045 0.000 1.175 34 A CA 1.592 53.552 52.037 -0.128 0.000 0.627 34 A CB -0.569 18.495 19.000 0.108 0.000 0.815 34 A HN 0.390 nan 8.150 nan 0.000 0.443 35 A N -0.328 122.456 122.820 -0.060 0.000 1.898 35 A HA 0.012 4.302 4.320 -0.050 0.000 0.216 35 A C 2.126 179.686 177.584 -0.040 0.000 1.181 35 A CA 1.651 53.669 52.037 -0.031 0.000 0.620 35 A CB -0.622 18.359 19.000 -0.032 0.000 0.819 35 A HN 0.768 nan 8.150 nan 0.000 0.442 36 L N 0.252 121.425 121.223 -0.082 0.000 2.017 36 L HA -0.169 4.141 4.340 -0.050 0.000 0.208 36 L C 2.257 179.102 176.870 -0.042 0.000 1.073 36 L CA 2.839 57.629 54.840 -0.083 0.000 0.745 36 L CB -0.732 41.250 42.059 -0.129 0.000 0.894 36 L HN 0.602 nan 8.230 nan 0.000 0.432 37 E N -0.289 119.895 120.200 -0.028 0.000 2.058 37 E HA -0.337 3.983 4.350 -0.050 0.000 0.194 37 E C 2.288 178.961 176.600 0.121 0.000 0.997 37 E CA 1.671 58.131 56.400 0.101 0.000 0.801 37 E CB -0.183 29.616 29.700 0.166 0.000 0.746 37 E HN 0.572 nan 8.360 nan 0.000 0.450 38 K N 0.037 120.484 120.400 0.079 0.000 2.063 38 K HA -0.117 4.173 4.320 -0.050 0.000 0.208 38 K C 2.069 178.708 176.600 0.064 0.000 1.048 38 K CA 1.822 58.154 56.287 0.075 0.000 0.928 38 K CB -0.043 32.489 32.500 0.054 0.000 0.713 38 K HN -0.003 nan 8.250 nan 0.000 0.442 39 S N 0.082 115.807 115.700 0.041 0.000 2.481 39 S HA -0.083 4.357 4.470 -0.050 0.000 0.231 39 S C 1.807 176.436 174.600 0.049 0.000 0.996 39 S CA 1.000 59.218 58.200 0.031 0.000 0.942 39 S CB 0.019 63.221 63.200 0.004 0.000 0.768 39 S HN 0.553 nan 8.310 nan 0.000 0.520 40 S N 0.870 116.617 115.700 0.079 0.000 2.446 40 S HA 0.246 4.686 4.470 -0.050 0.000 0.225 40 S C 1.801 176.535 174.600 0.224 0.000 1.016 40 S CA 0.962 59.240 58.200 0.131 0.000 0.943 40 S CB -0.432 62.848 63.200 0.132 0.000 0.786 40 S HN 0.731 nan 8.310 nan 0.000 0.508 41 G N 0.292 109.203 108.800 0.185 0.000 2.205 41 G HA2 -0.127 3.803 3.960 -0.050 0.000 0.261 41 G HA3 -0.127 3.803 3.960 -0.050 0.000 0.261 41 G C 0.497 175.486 174.900 0.149 0.000 0.980 41 G CA 0.268 45.456 45.100 0.147 0.000 0.632 41 G HN 1.133 nan 8.290 nan 0.000 0.533 42 G N -0.931 108.017 108.800 0.247 0.000 2.990 42 G HA2 0.681 4.611 3.960 -0.050 0.000 0.208 42 G HA3 0.681 4.611 3.960 -0.050 0.000 0.208 42 G C -0.297 174.650 174.900 0.078 0.000 1.334 42 G CA -0.192 44.911 45.100 0.004 0.000 1.024 42 G HN 0.586 nan 8.290 nan 0.000 0.574 43 R N -0.700 119.751 120.500 -0.082 0.000 2.439 43 R HA 0.565 4.875 4.340 -0.050 0.000 0.310 43 R C -1.709 174.849 176.300 0.431 0.000 0.955 43 R CA -0.618 55.585 56.100 0.173 0.000 0.853 43 R CB 1.386 31.718 30.300 0.054 0.000 1.171 43 R HN 0.358 nan 8.270 nan 0.000 0.449 44 L N 3.180 124.755 121.223 0.587 0.000 2.329 44 L HA 0.775 5.085 4.340 -0.050 0.000 0.279 44 L C -0.767 176.405 176.870 0.503 0.000 1.014 44 L CA -0.089 55.096 54.840 0.576 0.000 0.814 44 L CB 2.140 44.459 42.059 0.433 0.000 1.257 44 L HN 0.725 nan 8.230 nan 0.000 0.424 45 G N 4.140 112.963 108.800 0.038 0.000 2.609 45 G HA2 0.642 4.572 3.960 -0.050 0.000 0.308 45 G HA3 0.642 4.572 3.960 -0.050 0.000 0.308 45 G C -1.900 172.917 174.900 -0.138 0.000 1.369 45 G CA -0.423 44.584 45.100 -0.156 0.000 0.958 45 G HN 0.552 nan 8.290 nan 0.000 0.499 46 V N 0.606 120.531 119.914 0.019 0.000 2.789 46 V HA 0.881 4.971 4.120 -0.050 0.000 0.311 46 V C -0.124 175.953 176.094 -0.027 0.000 1.073 46 V CA -0.772 61.509 62.300 -0.031 0.000 0.921 46 V CB 1.871 33.715 31.823 0.034 0.000 1.009 46 V HN 1.295 nan 8.190 nan 0.000 0.426 47 A N 4.200 126.970 122.820 -0.083 0.000 2.414 47 A HA 0.839 5.129 4.320 -0.050 0.000 0.286 47 A C -1.519 176.027 177.584 -0.064 0.000 1.073 47 A CA -0.385 51.617 52.037 -0.058 0.000 0.727 47 A CB 1.400 20.357 19.000 -0.071 0.000 1.215 47 A HN 0.996 nan 8.150 nan 0.000 0.430 48 L N 3.292 124.493 121.223 -0.037 0.000 2.329 48 L HA 0.847 5.157 4.340 -0.050 0.000 0.279 48 L C -1.187 175.660 176.870 -0.038 0.000 1.014 48 L CA -0.386 54.430 54.840 -0.039 0.000 0.814 48 L CB 1.222 43.268 42.059 -0.021 0.000 1.257 48 L HN 0.582 nan 8.230 nan 0.000 0.424 49 I N 4.026 124.564 120.570 -0.054 0.000 2.418 49 I HA 0.324 4.464 4.170 -0.050 0.000 0.287 49 I C -1.068 175.008 176.117 -0.068 0.000 1.008 49 I CA -0.588 60.680 61.300 -0.053 0.000 1.104 49 I CB 1.772 39.737 38.000 -0.058 0.000 1.264 49 I HN 0.558 nan 8.210 nan 0.000 0.438 50 D N 4.668 125.034 120.400 -0.057 0.000 2.396 50 D HA 0.095 4.705 4.640 -0.050 0.000 0.225 50 D C 1.187 177.446 176.300 -0.069 0.000 1.121 50 D CA -0.293 53.665 54.000 -0.069 0.000 0.853 50 D CB 1.424 42.195 40.800 -0.049 0.000 1.043 50 D HN 0.663 nan 8.370 nan 0.000 0.500 51 T N 0.851 115.351 114.554 -0.091 0.000 3.163 51 T HA 0.066 4.386 4.350 -0.050 0.000 0.260 51 T C 1.595 176.260 174.700 -0.058 0.000 1.156 51 T CA 0.570 62.626 62.100 -0.073 0.000 1.072 51 T CB 0.054 68.871 68.868 -0.086 0.000 0.937 51 T HN 0.268 nan 8.240 nan 0.000 0.528 52 A N 2.479 125.262 122.820 -0.062 0.000 2.014 52 A HA 0.063 4.353 4.320 -0.050 0.000 0.218 52 A C 1.833 179.398 177.584 -0.032 0.000 1.163 52 A CA 1.370 53.379 52.037 -0.048 0.000 0.652 52 A CB -0.185 18.782 19.000 -0.054 0.000 0.808 52 A HN 0.749 nan 8.150 nan 0.000 0.449 53 D N -4.690 115.691 120.400 -0.031 0.000 2.480 53 D HA 0.045 4.655 4.640 -0.050 0.000 0.276 53 D C 0.089 176.378 176.300 -0.019 0.000 1.294 53 D CA 0.213 54.200 54.000 -0.021 0.000 0.829 53 D CB -0.682 40.108 40.800 -0.017 0.000 1.242 53 D HN 0.147 nan 8.370 nan 0.000 0.513 54 N N 0.363 119.048 118.700 -0.025 0.000 2.828 54 N HA -0.148 4.562 4.740 -0.050 0.000 0.248 54 N C -0.176 175.323 175.510 -0.020 0.000 1.044 54 N CA 1.496 54.532 53.050 -0.023 0.000 0.851 54 N CB -2.312 36.165 38.487 -0.017 0.000 1.136 54 N HN 0.686 nan 8.380 nan 0.000 0.572 55 T N -1.721 112.821 114.554 -0.019 0.000 2.868 55 T HA 0.478 4.798 4.350 -0.050 0.000 0.292 55 T C 0.274 174.965 174.700 -0.014 0.000 1.028 55 T CA -0.243 61.849 62.100 -0.013 0.000 1.059 55 T CB 1.941 70.804 68.868 -0.009 0.000 0.991 55 T HN 0.154 nan 8.240 nan 0.000 0.531 56 Q N 0.378 120.173 119.800 -0.007 0.000 2.397 56 Q HA 0.714 5.024 4.340 -0.050 0.000 0.275 56 Q C -1.152 174.851 176.000 0.004 0.000 1.090 56 Q CA -1.067 54.732 55.803 -0.006 0.000 0.809 56 Q CB 2.762 31.497 28.738 -0.006 0.000 1.362 56 Q HN 0.572 nan 8.270 nan 0.000 0.431 60 Y N 2.356 122.669 120.300 0.021 0.000 2.331 60 Y HA 0.541 5.054 4.550 -0.061 0.000 0.326 60 Y C 0.266 176.218 175.900 0.087 0.000 1.020 60 Y CA -0.753 57.374 58.100 0.045 0.000 1.136 60 Y CB 1.354 39.837 38.460 0.038 0.000 1.157 60 Y HN 0.585 nan 8.280 nan 0.000 0.444 61 R N 2.984 123.253 120.500 -0.386 0.000 3.516 61 R HA -0.224 4.086 4.340 -0.050 0.000 0.271 61 R C 1.137 177.489 176.300 0.087 0.000 1.098 61 R CA 0.763 56.792 56.100 -0.119 0.000 0.732 61 R CB -1.634 28.682 30.300 0.026 0.000 1.152 61 R HN 1.004 nan 8.270 nan 0.000 0.455 62 G N 0.309 109.130 108.800 0.036 0.000 2.448 62 G HA2 -0.216 3.714 3.960 -0.050 0.000 0.219 62 G HA3 -0.216 3.714 3.960 -0.050 0.000 0.219 62 G C 0.810 175.763 174.900 0.088 0.000 1.127 62 G CA 0.888 46.026 45.100 0.064 0.000 0.766 62 G HN 0.368 nan 8.290 nan 0.000 0.552 63 D N 0.182 120.624 120.400 0.070 0.000 2.402 63 D HA 0.119 4.729 4.640 -0.050 0.000 0.216 63 D C 0.377 176.717 176.300 0.067 0.000 1.128 63 D CA 0.010 54.049 54.000 0.064 0.000 0.833 63 D CB 0.601 41.418 40.800 0.028 0.000 0.971 63 D HN 0.427 nan 8.370 nan 0.000 0.503 64 E N 0.981 121.247 120.200 0.110 0.000 2.277 64 E HA 0.324 4.644 4.350 -0.050 0.000 0.274 64 E C 0.266 176.917 176.600 0.085 0.000 1.022 64 E CA -0.492 55.926 56.400 0.030 0.000 0.853 64 E CB 1.895 31.560 29.700 -0.058 0.000 1.086 64 E HN -0.139 nan 8.360 nan 0.000 0.397 65 R N 1.627 122.079 120.500 -0.080 0.000 2.441 65 R HA 0.398 4.708 4.340 -0.050 0.000 0.284 65 R C -0.775 175.383 176.300 -0.238 0.000 1.070 65 R CA -0.043 56.038 56.100 -0.032 0.000 1.047 65 R CB 0.520 30.776 30.300 -0.074 0.000 1.016 65 R HN 0.339 nan 8.270 nan 0.000 0.477 66 F N 1.926 121.854 119.950 -0.037 0.000 2.599 66 F HA 0.367 4.881 4.527 -0.022 0.000 0.311 66 F C -2.035 173.619 175.800 -0.243 0.000 1.076 66 F CA -2.834 55.090 58.000 -0.126 0.000 0.937 66 F CB 1.872 40.811 39.000 -0.102 0.000 1.282 66 F HN 0.323 nan 8.300 nan 0.000 0.460 67 P HA 0.232 nan 4.420 nan 0.000 0.271 67 P C 0.306 177.442 177.300 -0.273 0.000 1.226 67 P CA 0.010 63.019 63.100 -0.150 0.000 0.765 67 P CB 0.633 32.268 31.700 -0.109 0.000 0.835 68 M N 1.145 120.597 119.600 -0.247 0.000 2.200 68 M HA -0.088 4.362 4.480 -0.050 0.000 0.265 68 M C 0.994 177.215 176.300 -0.132 0.000 1.066 68 M CA 0.930 56.078 55.300 -0.253 0.000 1.127 68 M CB -0.627 31.924 32.600 -0.081 0.000 1.379 68 M HN 0.415 nan 8.290 nan 0.000 0.420 69 C N -0.359 118.893 119.300 -0.081 0.000 0.168 69 C HA -0.266 4.164 4.460 -0.050 0.000 0.017 69 C C 2.238 177.240 174.990 0.019 0.000 0.171 69 C CA 0.261 59.263 59.018 -0.026 0.000 0.499 69 C CB -1.779 25.947 27.740 -0.023 0.000 3.212 69 C HN 0.720 nan 8.230 nan 0.000 1.118 70 G N 0.269 109.090 108.800 0.035 0.000 2.501 70 G HA2 -0.115 3.815 3.960 -0.050 0.000 0.220 70 G HA3 -0.115 3.815 3.960 -0.050 0.000 0.220 70 G C 1.269 176.226 174.900 0.096 0.000 1.114 70 G CA 2.296 47.433 45.100 0.062 0.000 0.757 70 G HN 1.413 nan 8.290 nan 0.000 0.559 71 T N -0.491 114.134 114.554 0.119 0.000 3.007 71 T HA -0.130 4.190 4.350 -0.050 0.000 0.270 71 T C 2.476 177.302 174.700 0.211 0.000 1.107 71 T CA 1.655 63.863 62.100 0.180 0.000 1.118 71 T CB -0.428 68.609 68.868 0.281 0.000 0.889 71 T HN 0.402 nan 8.240 nan 0.000 0.506 72 S N 1.321 117.142 115.700 0.202 0.000 2.474 72 S HA 0.003 4.443 4.470 -0.050 0.000 0.235 72 S C 1.850 176.589 174.600 0.233 0.000 0.997 72 S CA 0.443 58.823 58.200 0.301 0.000 0.949 72 S CB -0.453 62.886 63.200 0.232 0.000 0.766 72 S HN 0.585 nan 8.310 nan 0.000 0.517 73 K N 0.871 121.361 120.400 0.150 0.000 2.209 73 K HA 0.045 4.335 4.320 -0.050 0.000 0.204 73 K C 1.837 178.489 176.600 0.087 0.000 1.048 73 K CA 1.068 57.414 56.287 0.099 0.000 0.940 73 K CB -0.368 32.173 32.500 0.068 0.000 0.729 73 K HN 0.276 nan 8.250 nan 0.000 0.451 74 V N 0.918 120.902 119.914 0.116 0.000 2.358 74 V HA -0.248 3.842 4.120 -0.050 0.000 0.246 74 V C 2.197 178.346 176.094 0.093 0.000 1.047 74 V CA 1.585 63.950 62.300 0.109 0.000 1.035 74 V CB -0.297 31.601 31.823 0.124 0.000 0.658 74 V HN 0.336 nan 8.190 nan 0.000 0.452 75 M N 0.593 120.248 119.600 0.093 0.000 2.175 75 M HA -0.040 4.410 4.480 -0.050 0.000 0.264 75 M C 2.038 178.335 176.300 -0.005 0.000 1.063 75 M CA 2.059 57.373 55.300 0.023 0.000 1.119 75 M CB -0.613 31.843 32.600 -0.241 0.000 1.377 75 M HN 0.265 nan 8.290 nan 0.000 0.415 76 A N -0.365 122.474 122.820 0.032 0.000 1.873 76 A HA 0.049 4.339 4.320 -0.050 0.000 0.215 76 A C 2.346 179.885 177.584 -0.076 0.000 1.186 76 A CA 1.934 53.964 52.037 -0.011 0.000 0.616 76 A CB -1.423 17.599 19.000 0.037 0.000 0.823 76 A HN 0.598 nan 8.150 nan 0.000 0.442 77 A N -0.154 122.643 122.820 -0.037 0.000 1.902 77 A HA 0.166 4.456 4.320 -0.050 0.000 0.217 77 A C 2.490 180.060 177.584 -0.024 0.000 1.181 77 A CA 2.077 54.097 52.037 -0.028 0.000 0.623 77 A CB -0.994 18.002 19.000 -0.006 0.000 0.818 77 A HN 1.067 nan 8.150 nan 0.000 0.443 78 A N -0.191 122.596 122.820 -0.054 0.000 1.933 78 A HA 0.176 4.466 4.320 -0.050 0.000 0.218 78 A C 2.466 179.699 177.584 -0.584 0.000 1.175 78 A CA 1.970 53.933 52.037 -0.122 0.000 0.628 78 A CB -0.904 18.135 19.000 0.064 0.000 0.814 78 A HN 1.026 nan 8.150 nan 0.000 0.444 79 A N -0.568 121.706 122.820 -0.910 0.000 1.902 79 A HA 0.012 4.302 4.320 -0.050 0.000 0.217 79 A C 2.201 179.467 177.584 -0.529 0.000 1.181 79 A CA 1.746 53.018 52.037 -1.276 0.000 0.623 79 A CB -0.832 17.711 19.000 -0.761 0.000 0.818 79 A HN 0.380 nan 8.150 nan 0.000 0.443 80 V N 0.036 119.782 119.914 -0.280 0.000 2.427 80 V HA -0.224 3.866 4.120 -0.050 0.000 0.248 80 V C 2.528 178.578 176.094 -0.074 0.000 1.051 80 V CA 1.739 63.965 62.300 -0.124 0.000 1.048 80 V CB -0.726 31.062 31.823 -0.058 0.000 0.666 80 V HN 0.559 nan 8.190 nan 0.000 0.456 81 L N 0.001 121.190 121.223 -0.057 0.000 2.042 81 L HA -0.215 4.095 4.340 -0.050 0.000 0.210 81 L C 2.632 179.482 176.870 -0.034 0.000 1.076 81 L CA 1.747 56.586 54.840 -0.002 0.000 0.749 81 L CB -0.534 41.547 42.059 0.038 0.000 0.893 81 L HN 0.306 nan 8.230 nan 0.000 0.432 82 K N 0.405 120.744 120.400 -0.102 0.000 2.057 82 K HA -0.206 4.084 4.320 -0.050 0.000 0.207 82 K C 2.046 178.642 176.600 -0.007 0.000 1.049 82 K CA 1.606 57.881 56.287 -0.020 0.000 0.931 82 K CB -0.216 32.296 32.500 0.021 0.000 0.714 82 K HN 0.288 nan 8.250 nan 0.000 0.440 83 Q N -0.107 119.666 119.800 -0.044 0.000 2.124 83 Q HA -0.123 4.187 4.340 -0.050 0.000 0.202 83 Q C 1.958 177.958 176.000 -0.000 0.000 0.977 83 Q CA 1.768 57.563 55.803 -0.014 0.000 0.850 83 Q CB -0.193 28.529 28.738 -0.026 0.000 0.901 83 Q HN 0.560 nan 8.270 nan 0.000 0.429 84 S N 0.268 115.967 115.700 -0.001 0.000 2.474 84 S HA -0.132 4.308 4.470 -0.050 0.000 0.235 84 S C 1.433 176.039 174.600 0.010 0.000 0.997 84 S CA 0.792 58.997 58.200 0.009 0.000 0.949 84 S CB -0.080 63.130 63.200 0.017 0.000 0.766 84 S HN 0.328 nan 8.310 nan 0.000 0.517 85 E N 1.184 121.392 120.200 0.013 0.000 2.153 85 E HA -0.091 4.229 4.350 -0.050 0.000 0.194 85 E C 1.653 178.263 176.600 0.016 0.000 0.988 85 E CA 1.562 57.972 56.400 0.017 0.000 0.811 85 E CB -0.222 29.495 29.700 0.029 0.000 0.746 85 E HN 0.912 nan 8.360 nan 0.000 0.466 86 T N -2.359 112.205 114.554 0.017 0.000 3.092 86 T HA 0.162 4.482 4.350 -0.050 0.000 0.258 86 T C 0.484 175.191 174.700 0.012 0.000 1.031 86 T CA -0.301 61.809 62.100 0.016 0.000 0.925 86 T CB 0.355 69.235 68.868 0.019 0.000 1.036 86 T HN -0.097 nan 8.240 nan 0.000 0.544 87 Q N 0.686 120.492 119.800 0.011 0.000 2.695 87 Q HA 0.356 4.666 4.340 -0.050 0.000 0.246 87 Q C 0.467 176.472 176.000 0.009 0.000 0.961 87 Q CA -0.387 55.422 55.803 0.009 0.000 0.708 87 Q CB 1.803 30.547 28.738 0.009 0.000 1.282 87 Q HN 0.128 nan 8.270 nan 0.000 0.482 88 K N 0.731 121.135 120.400 0.008 0.000 2.218 88 K HA -0.164 4.126 4.320 -0.050 0.000 0.205 88 K C 0.963 177.568 176.600 0.008 0.000 1.046 88 K CA 1.298 57.589 56.287 0.006 0.000 0.933 88 K CB 0.493 32.996 32.500 0.004 0.000 0.728 88 K HN 0.431 nan 8.250 nan 0.000 0.454 89 Q N 0.011 119.817 119.800 0.009 0.000 2.282 89 Q HA 0.014 4.324 4.340 -0.050 0.000 0.206 89 Q C 1.563 177.571 176.000 0.013 0.000 0.878 89 Q CA -0.008 55.801 55.803 0.011 0.000 0.944 89 Q CB 0.392 29.135 28.738 0.008 0.000 1.100 89 Q HN 0.193 nan 8.270 nan 0.000 0.509 90 L N 0.562 121.793 121.223 0.014 0.000 2.012 90 L HA -0.158 4.152 4.340 -0.050 0.000 0.210 90 L C 1.792 178.676 176.870 0.022 0.000 1.073 90 L CA 1.752 56.601 54.840 0.015 0.000 0.748 90 L CB -0.555 41.512 42.059 0.013 0.000 0.891 90 L HN 0.202 nan 8.230 nan 0.000 0.431 91 L N -0.300 120.944 121.223 0.036 0.000 2.353 91 L HA -0.152 4.158 4.340 -0.050 0.000 0.220 91 L C 1.389 178.285 176.870 0.044 0.000 1.133 91 L CA 0.589 55.464 54.840 0.058 0.000 0.798 91 L CB -0.631 41.483 42.059 0.093 0.000 0.922 91 L HN 0.401 nan 8.230 nan 0.000 0.445 92 N N -0.629 118.087 118.700 0.028 0.000 2.280 92 N HA 0.021 4.731 4.740 -0.050 0.000 0.192 92 N C 0.258 175.773 175.510 0.008 0.000 1.109 92 N CA 0.184 53.245 53.050 0.019 0.000 0.855 92 N CB 0.222 38.718 38.487 0.016 0.000 0.974 92 N HN 0.403 nan 8.380 nan 0.000 0.482 93 Q N 1.956 121.760 119.800 0.006 0.000 2.311 93 Q HA 0.141 4.451 4.340 -0.050 0.000 0.272 93 Q C -2.190 173.805 176.000 -0.008 0.000 1.012 93 Q CA -1.303 54.500 55.803 -0.000 0.000 0.891 93 Q CB 0.787 29.526 28.738 0.001 0.000 1.201 93 Q HN 0.161 nan 8.270 nan 0.000 0.391 94 P HA 0.138 nan 4.420 nan 0.000 0.279 94 P C -0.969 176.320 177.300 -0.018 0.000 1.239 94 P CA -0.197 62.892 63.100 -0.018 0.000 0.789 94 P CB 1.107 32.800 31.700 -0.011 0.000 0.933 95 V N 3.036 122.933 119.914 -0.028 0.000 2.531 95 V HA 0.227 4.317 4.120 -0.050 0.000 0.301 95 V C 0.420 176.501 176.094 -0.021 0.000 1.034 95 V CA -0.723 61.563 62.300 -0.023 0.000 0.865 95 V CB 1.660 33.465 31.823 -0.030 0.000 0.995 95 V HN 0.499 nan 8.190 nan 0.000 0.424 96 E N 4.494 124.688 120.200 -0.011 0.000 2.360 96 E HA 0.298 4.618 4.350 -0.050 0.000 0.269 96 E C -0.914 175.684 176.600 -0.002 0.000 1.022 96 E CA -0.258 56.139 56.400 -0.004 0.000 0.887 96 E CB 1.028 30.729 29.700 0.000 0.000 0.990 96 E HN 0.358 nan 8.360 nan 0.000 0.426 97 I N 3.820 124.394 120.570 0.006 0.000 2.355 97 I HA 0.255 4.395 4.170 -0.050 0.000 0.288 97 I C 0.102 176.227 176.117 0.012 0.000 0.999 97 I CA -0.767 60.539 61.300 0.011 0.000 1.163 97 I CB 0.793 38.809 38.000 0.027 0.000 1.316 97 I HN 0.242 nan 8.210 nan 0.000 0.454 98 K N 7.204 127.608 120.400 0.007 0.000 2.166 98 K HA 0.474 4.764 4.320 -0.050 0.000 0.245 98 K C -1.738 174.864 176.600 0.003 0.000 0.967 98 K CA -1.993 54.297 56.287 0.005 0.000 0.863 98 K CB 1.467 33.969 32.500 0.004 0.000 1.107 98 K HN 0.061 nan 8.250 nan 0.000 0.436 99 P HA -0.183 nan 4.420 nan 0.000 0.216 99 P C 0.844 178.144 177.300 0.000 0.000 1.150 99 P CA 1.518 64.617 63.100 -0.001 0.000 0.843 99 P CB 0.200 31.898 31.700 -0.003 0.000 0.787 100 A N -0.502 122.319 122.820 0.002 0.000 2.121 100 A HA -0.169 4.122 4.320 -0.050 0.000 0.218 100 A C 1.725 179.312 177.584 0.005 0.000 1.154 100 A CA 1.584 53.623 52.037 0.003 0.000 0.679 100 A CB -1.075 17.927 19.000 0.004 0.000 0.795 100 A HN 0.105 nan 8.150 nan 0.000 0.458 101 D N -0.091 120.312 120.400 0.004 0.000 2.277 101 D HA 0.038 4.648 4.640 -0.050 0.000 0.208 101 D C 0.672 176.976 176.300 0.006 0.000 0.962 101 D CA 0.269 54.272 54.000 0.005 0.000 0.865 101 D CB -0.242 40.560 40.800 0.004 0.000 0.939 101 D HN 0.406 nan 8.370 nan 0.000 0.510 102 L N 1.515 122.740 121.223 0.004 0.000 2.490 102 L HA 0.048 4.358 4.340 -0.050 0.000 0.274 102 L C 1.124 178.001 176.870 0.012 0.000 1.201 102 L CA -0.294 54.548 54.840 0.003 0.000 0.869 102 L CB 0.625 42.682 42.059 -0.003 0.000 1.123 102 L HN -0.113 nan 8.230 nan 0.000 0.484 103 V N 0.410 120.337 119.914 0.021 0.000 6.168 103 V HA 0.344 4.434 4.120 -0.050 0.000 0.275 103 V C 1.046 177.169 176.094 0.049 0.000 1.598 103 V CA -0.011 62.309 62.300 0.034 0.000 0.646 103 V CB 0.687 32.534 31.823 0.040 0.000 1.463 103 V HN 0.828 nan 8.190 nan 0.000 0.394 104 N N -0.824 117.921 118.700 0.076 0.000 2.446 104 N HA 0.026 4.736 4.740 -0.050 0.000 0.179 104 N C -0.147 175.480 175.510 0.194 0.000 1.054 104 N CA 0.770 53.882 53.050 0.103 0.000 0.905 104 N CB 0.243 38.782 38.487 0.086 0.000 0.973 104 N HN 0.867 nan 8.380 nan 0.000 0.448 105 Y N 0.638 120.947 120.300 0.015 0.000 2.278 105 Y HA 0.309 4.831 4.550 -0.047 0.000 0.328 105 Y C -1.469 174.443 175.900 0.021 0.000 1.166 105 Y CA -0.908 57.204 58.100 0.021 0.000 1.211 105 Y CB 0.662 39.139 38.460 0.027 0.000 1.167 105 Y HN -0.027 nan 8.280 nan 0.000 0.434 106 N N 7.508 126.038 118.700 -0.282 0.000 2.672 106 N HA 0.140 4.850 4.740 -0.050 0.000 0.295 106 N C -2.600 172.744 175.510 -0.276 0.000 1.924 106 N CA -1.100 51.822 53.050 -0.214 0.000 0.851 106 N CB 1.128 39.562 38.487 -0.089 0.000 1.281 106 N HN 0.469 nan 8.380 nan 0.000 0.494 107 P HA -0.069 nan 4.420 nan 0.000 0.218 107 P C 1.227 178.379 177.300 -0.246 0.000 1.148 107 P CA 0.855 63.751 63.100 -0.340 0.000 0.822 107 P CB 0.614 32.089 31.700 -0.375 0.000 0.784 108 I N -0.392 120.048 120.570 -0.216 0.000 2.729 108 I HA 0.075 4.215 4.170 -0.050 0.000 0.256 108 I C 2.578 178.702 176.117 0.011 0.000 1.115 108 I CA 0.728 61.940 61.300 -0.146 0.000 1.446 108 I CB -2.018 35.874 38.000 -0.179 0.000 1.176 108 I HN -0.120 nan 8.210 nan 0.000 0.446 109 A N 1.804 124.617 122.820 -0.012 0.000 1.940 109 A HA -0.232 4.058 4.320 -0.050 0.000 0.219 109 A C 2.172 179.774 177.584 0.030 0.000 1.176 109 A CA 1.959 54.020 52.037 0.041 0.000 0.631 109 A CB -0.869 18.126 19.000 -0.007 0.000 0.814 109 A HN 0.668 nan 8.150 nan 0.000 0.446 110 E N 0.285 120.460 120.200 -0.041 0.000 2.209 110 E HA -0.237 4.083 4.350 -0.050 0.000 0.196 110 E C 1.593 178.138 176.600 -0.091 0.000 0.993 110 E CA 1.428 57.792 56.400 -0.060 0.000 0.819 110 E CB -0.338 29.314 29.700 -0.079 0.000 0.745 110 E HN 0.621 nan 8.360 nan 0.000 0.477 111 K N -0.130 120.180 120.400 -0.149 0.000 2.365 111 K HA -0.039 4.251 4.320 -0.050 0.000 0.199 111 K C 1.070 177.385 176.600 -0.475 0.000 1.045 111 K CA 0.830 56.926 56.287 -0.318 0.000 0.962 111 K CB 0.036 32.279 32.500 -0.428 0.000 0.759 111 K HN 0.404 nan 8.250 nan 0.000 0.469 112 H N -0.223 118.813 119.070 -0.056 0.000 2.592 112 H HA 0.145 4.671 4.556 -0.050 0.000 0.279 112 H C -0.032 175.275 175.328 -0.036 0.000 1.089 112 H CA -0.268 55.754 56.048 -0.044 0.000 1.150 112 H CB 0.384 30.118 29.762 -0.046 0.000 1.575 112 H HN -0.154 nan 8.280 nan 0.000 0.547 113 V N 2.815 122.744 119.914 0.025 0.000 2.694 113 V HA -0.133 3.957 4.120 -0.050 0.000 0.306 113 V C 0.991 177.090 176.094 0.010 0.000 1.054 113 V CA 0.405 62.713 62.300 0.014 0.000 1.161 113 V CB 0.285 32.103 31.823 -0.008 0.000 0.916 113 V HN 0.656 nan 8.190 nan 0.000 0.490 114 N N 2.179 120.886 118.700 0.013 0.000 2.828 114 N HA -0.156 4.555 4.740 -0.050 0.000 0.248 114 N C 0.253 175.773 175.510 0.017 0.000 1.044 114 N CA 1.332 54.388 53.050 0.009 0.000 0.851 114 N CB -1.059 37.428 38.487 0.001 0.000 1.136 114 N HN 0.955 nan 8.380 nan 0.000 0.572 115 G N -1.285 107.536 108.800 0.035 0.000 3.247 115 G HA2 0.765 4.695 3.960 -0.050 0.000 0.226 115 G HA3 0.765 4.695 3.960 -0.050 0.000 0.226 115 G C -0.433 174.494 174.900 0.044 0.000 1.220 115 G CA 0.481 45.610 45.100 0.049 0.000 0.875 115 G HN 0.362 nan 8.290 nan 0.000 0.606 116 T N -2.788 111.793 114.554 0.044 0.000 2.883 116 T HA 0.751 5.071 4.350 -0.050 0.000 0.296 116 T C -0.682 173.970 174.700 -0.080 0.000 1.117 116 T CA -0.687 61.409 62.100 -0.007 0.000 1.006 116 T CB 2.003 70.865 68.868 -0.011 0.000 1.191 116 T HN 0.439 nan 8.240 nan 0.000 0.508 117 M N 2.005 121.528 119.600 -0.128 0.000 2.446 117 M HA 0.463 4.913 4.480 -0.050 0.000 0.294 117 M C 0.185 176.414 176.300 -0.119 0.000 1.158 117 M CA -0.815 54.355 55.300 -0.216 0.000 0.899 117 M CB 2.886 35.308 32.600 -0.296 0.000 1.687 117 M HN 1.023 nan 8.290 nan 0.000 0.455 118 T N -0.939 113.555 114.554 -0.099 0.000 2.788 118 T HA 0.386 4.706 4.350 -0.050 0.000 0.287 118 T C 1.034 175.706 174.700 -0.047 0.000 1.007 118 T CA -0.710 61.361 62.100 -0.049 0.000 1.005 118 T CB 0.724 69.580 68.868 -0.020 0.000 1.012 118 T HN 0.657 nan 8.240 nan 0.000 0.530 119 L N 0.923 122.134 121.223 -0.020 0.000 2.131 119 L HA -0.012 4.298 4.340 -0.050 0.000 0.210 119 L C 3.095 179.962 176.870 -0.005 0.000 1.092 119 L CA 1.424 56.253 54.840 -0.018 0.000 0.759 119 L CB -0.913 41.146 42.059 0.000 0.000 0.903 119 L HN 0.961 nan 8.230 nan 0.000 0.435 120 A N -0.159 122.694 122.820 0.055 0.000 1.898 120 A HA -0.206 4.084 4.320 -0.050 0.000 0.216 120 A C 2.172 179.764 177.584 0.014 0.000 1.181 120 A CA 1.478 53.607 52.037 0.153 0.000 0.620 120 A CB -0.365 18.775 19.000 0.234 0.000 0.819 120 A HN 0.417 nan 8.150 nan 0.000 0.442 121 E N -0.253 119.931 120.200 -0.026 0.000 2.077 121 E HA -0.162 4.158 4.350 -0.050 0.000 0.193 121 E C 1.933 178.442 176.600 -0.152 0.000 0.989 121 E CA 1.199 57.547 56.400 -0.087 0.000 0.800 121 E CB -0.283 29.337 29.700 -0.132 0.000 0.746 121 E HN 0.626 nan 8.360 nan 0.000 0.452 122 L N 0.519 121.653 121.223 -0.148 0.000 2.093 122 L HA -0.158 4.152 4.340 -0.050 0.000 0.208 122 L C 2.536 179.273 176.870 -0.221 0.000 1.085 122 L CA 0.798 55.547 54.840 -0.152 0.000 0.755 122 L CB -0.220 41.773 42.059 -0.110 0.000 0.904 122 L HN 0.027 nan 8.230 nan 0.000 0.435 123 S N -0.013 115.492 115.700 -0.325 0.000 2.356 123 S HA -0.179 4.261 4.470 -0.050 0.000 0.223 123 S C 2.219 176.313 174.600 -0.843 0.000 1.032 123 S CA 1.259 59.106 58.200 -0.587 0.000 1.005 123 S CB -0.371 62.342 63.200 -0.811 0.000 0.867 123 S HN 0.492 nan 8.310 nan 0.000 0.449 124 A N 1.552 123.824 122.820 -0.914 0.000 1.902 124 A HA 0.100 4.390 4.320 -0.050 0.000 0.217 124 A C 2.343 179.776 177.584 -0.252 0.000 1.181 124 A CA 1.742 53.322 52.037 -0.761 0.000 0.623 124 A CB -1.063 17.738 19.000 -0.331 0.000 0.818 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 A N -0.177 122.558 122.820 -0.142 0.000 1.898 125 A HA 0.190 4.480 4.320 -0.050 0.000 0.216 125 A C 2.506 180.109 177.584 0.031 0.000 1.181 125 A CA 2.007 54.055 52.037 0.018 0.000 0.620 125 A CB -1.000 17.968 19.000 -0.055 0.000 0.819 125 A HN 1.036 nan 8.150 nan 0.000 0.442 126 A N -0.397 122.382 122.820 -0.069 0.000 1.902 126 A HA -0.015 4.275 4.320 -0.050 0.000 0.217 126 A C 2.197 179.770 177.584 -0.018 0.000 1.181 126 A CA 1.542 53.561 52.037 -0.031 0.000 0.623 126 A CB -0.509 18.451 19.000 -0.067 0.000 0.818 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.345 119.819 121.223 -0.099 0.000 2.049 127 L HA -0.142 4.168 4.340 -0.050 0.000 0.203 127 L C 2.827 179.680 176.870 -0.028 0.000 1.074 127 L CA 1.287 56.093 54.840 -0.058 0.000 0.749 127 L CB -0.504 41.493 42.059 -0.103 0.000 0.907 127 L HN 0.448 nan 8.230 nan 0.000 0.439 128 Q N -1.442 118.323 119.800 -0.058 0.000 2.269 128 Q HA -0.073 4.237 4.340 -0.050 0.000 0.201 128 Q C 1.147 176.938 176.000 -0.349 0.000 0.946 128 Q CA 1.083 56.790 55.803 -0.161 0.000 0.877 128 Q CB 0.316 28.954 28.738 -0.167 0.000 0.963 128 Q HN 0.510 nan 8.270 nan 0.000 0.472 129 Y N -1.250 119.066 120.300 0.028 0.000 2.453 129 Y HA 0.231 4.751 4.550 -0.050 0.000 0.247 129 Y C 0.803 176.797 175.900 0.157 0.000 1.124 129 Y CA -0.173 57.972 58.100 0.075 0.000 1.243 129 Y CB 1.189 39.665 38.460 0.026 0.000 1.213 129 Y HN -0.166 nan 8.280 nan 0.000 0.523 130 S N 1.384 117.213 115.700 0.214 0.000 3.635 130 S HA -0.217 4.223 4.470 -0.050 0.000 0.328 130 S C -0.167 174.607 174.600 0.290 0.000 1.135 130 S CA 0.565 58.892 58.200 0.210 0.000 0.942 130 S CB -1.312 61.996 63.200 0.179 0.000 0.930 130 S HN 0.580 nan 8.310 nan 0.000 0.512 131 D N 0.809 121.328 120.400 0.198 0.000 2.434 131 D HA 0.099 4.709 4.640 -0.050 0.000 0.252 131 D C 1.230 177.593 176.300 0.105 0.000 1.185 131 D CA -0.057 54.010 54.000 0.112 0.000 0.886 131 D CB 0.382 41.191 40.800 0.014 0.000 1.148 131 D HN 0.369 nan 8.370 nan 0.000 0.483 132 N N 2.140 120.921 118.700 0.136 0.000 2.300 132 N HA -0.094 4.616 4.740 -0.050 0.000 0.179 132 N C 1.525 177.066 175.510 0.052 0.000 1.016 132 N CA 0.776 53.887 53.050 0.102 0.000 0.876 132 N CB -0.023 38.541 38.487 0.128 0.000 0.979 132 N HN 0.424 nan 8.380 nan 0.000 0.432 133 T N 0.820 115.392 114.554 0.031 0.000 2.777 133 T HA -0.027 4.293 4.350 -0.050 0.000 0.266 133 T C 1.958 176.657 174.700 -0.001 0.000 1.040 133 T CA 1.258 63.365 62.100 0.011 0.000 1.141 133 T CB -0.269 68.598 68.868 -0.001 0.000 0.868 133 T HN 0.298 nan 8.240 nan 0.000 0.444 134 A N 1.633 124.447 122.820 -0.010 0.000 1.883 134 A HA -0.126 4.164 4.320 -0.050 0.000 0.217 134 A C 2.254 179.825 177.584 -0.022 0.000 1.186 134 A CA 2.061 54.079 52.037 -0.031 0.000 0.624 134 A CB -0.726 18.245 19.000 -0.048 0.000 0.822 134 A HN 0.440 nan 8.150 nan 0.000 0.444 135 M N 0.611 120.212 119.600 0.001 0.000 2.108 135 M HA -0.157 4.293 4.480 -0.050 0.000 0.261 135 M C 1.370 177.677 176.300 0.013 0.000 1.066 135 M CA 2.105 57.411 55.300 0.011 0.000 1.107 135 M CB -0.882 31.740 32.600 0.036 0.000 1.356 135 M HN 0.382 nan 8.290 nan 0.000 0.406 136 N N 0.211 118.920 118.700 0.016 0.000 2.223 136 N HA -0.132 4.578 4.740 -0.050 0.000 0.185 136 N C 1.485 176.998 175.510 0.006 0.000 1.016 136 N CA 1.081 54.140 53.050 0.015 0.000 0.863 136 N CB -0.304 38.193 38.487 0.016 0.000 0.983 136 N HN 0.353 nan 8.380 nan 0.000 0.429 137 K N 0.772 121.169 120.400 -0.006 0.000 2.155 137 K HA 0.068 4.358 4.320 -0.050 0.000 0.203 137 K C 2.095 178.686 176.600 -0.015 0.000 1.052 137 K CA 0.366 56.645 56.287 -0.013 0.000 0.948 137 K CB -0.469 32.016 32.500 -0.025 0.000 0.728 137 K HN 0.271 nan 8.250 nan 0.000 0.448 138 L N 0.395 121.606 121.223 -0.020 0.000 2.056 138 L HA -0.114 4.196 4.340 -0.050 0.000 0.207 138 L C 2.407 179.273 176.870 -0.006 0.000 1.078 138 L CA 1.041 55.867 54.840 -0.023 0.000 0.749 138 L CB -0.509 41.530 42.059 -0.033 0.000 0.901 138 L HN 0.042 nan 8.230 nan 0.000 0.433 139 I N 0.185 120.762 120.570 0.011 0.000 2.208 139 I HA -0.296 3.844 4.170 -0.050 0.000 0.245 139 I C 2.838 178.968 176.117 0.021 0.000 1.097 139 I CA 1.255 62.571 61.300 0.028 0.000 1.363 139 I CB -0.482 37.541 38.000 0.039 0.000 1.051 139 I HN 0.209 nan 8.210 nan 0.000 0.413 140 A N 0.328 123.156 122.820 0.013 0.000 1.902 140 A HA -0.288 4.002 4.320 -0.050 0.000 0.217 140 A C 2.243 179.832 177.584 0.007 0.000 1.181 140 A CA 1.953 53.997 52.037 0.011 0.000 0.623 140 A CB -0.649 18.355 19.000 0.007 0.000 0.818 140 A HN 0.458 nan 8.150 nan 0.000 0.443 141 Q N 0.121 119.921 119.800 0.000 0.000 2.226 141 Q HA -0.047 4.263 4.340 -0.050 0.000 0.204 141 Q C 1.381 177.381 176.000 -0.001 0.000 0.975 141 Q CA 1.638 57.439 55.803 -0.004 0.000 0.866 141 Q CB -0.573 28.157 28.738 -0.013 0.000 0.915 141 Q HN 0.633 nan 8.270 nan 0.000 0.440 142 L N -1.247 119.978 121.223 0.003 0.000 2.592 142 L HA 0.340 4.651 4.340 -0.050 0.000 0.227 142 L C 1.102 177.989 176.870 0.028 0.000 1.127 142 L CA 0.314 55.161 54.840 0.011 0.000 0.884 142 L CB -0.006 42.059 42.059 0.012 0.000 1.065 142 L HN 0.446 nan 8.230 nan 0.000 0.457 143 G N -0.281 108.533 108.800 0.024 0.000 2.132 143 G HA2 -0.004 3.926 3.960 -0.050 0.000 0.234 143 G HA3 -0.004 3.926 3.960 -0.050 0.000 0.234 143 G C 0.510 175.430 174.900 0.033 0.000 0.989 143 G CA -0.071 45.045 45.100 0.028 0.000 0.676 143 G HN 0.865 nan 8.290 nan 0.000 0.522 144 G N -1.822 106.999 108.800 0.036 0.000 2.479 144 G HA2 0.325 4.255 3.960 -0.050 0.000 0.686 144 G HA3 0.325 4.255 3.960 -0.050 0.000 0.686 144 G C -1.188 173.747 174.900 0.058 0.000 1.295 144 G CA 0.147 45.271 45.100 0.041 0.000 0.922 144 G HN 0.431 nan 8.290 nan 0.000 0.582 145 P HA -0.054 nan 4.420 nan 0.000 0.216 145 P C 2.058 179.424 177.300 0.110 0.000 1.150 145 P CA 2.330 65.480 63.100 0.083 0.000 0.843 145 P CB -0.088 31.645 31.700 0.056 0.000 0.787 146 G N -0.650 108.201 108.800 0.086 0.000 2.470 146 G HA2 -0.188 3.742 3.960 -0.050 0.000 0.220 146 G HA3 -0.188 3.742 3.960 -0.050 0.000 0.220 146 G C 1.715 176.681 174.900 0.110 0.000 1.121 146 G CA 0.819 45.975 45.100 0.094 0.000 0.766 146 G HN 0.375 nan 8.290 nan 0.000 0.553 147 G N 0.400 109.259 108.800 0.099 0.000 2.422 147 G HA2 -0.082 3.848 3.960 -0.050 0.000 0.218 147 G HA3 -0.082 3.848 3.960 -0.050 0.000 0.218 147 G C 1.705 176.688 174.900 0.138 0.000 1.140 147 G CA 1.117 46.277 45.100 0.100 0.000 0.775 147 G HN 0.318 nan 8.290 nan 0.000 0.545 148 V N 1.002 121.014 119.914 0.163 0.000 2.379 148 V HA -0.148 3.942 4.120 -0.050 0.000 0.245 148 V C 3.095 179.344 176.094 0.258 0.000 1.044 148 V CA 2.238 64.662 62.300 0.207 0.000 1.036 148 V CB -1.029 30.952 31.823 0.264 0.000 0.664 148 V HN 0.345 nan 8.190 nan 0.000 0.453 149 T N 0.773 115.526 114.554 0.333 0.000 2.720 149 T HA -0.176 4.144 4.350 -0.050 0.000 0.268 149 T C 2.103 176.912 174.700 0.183 0.000 1.037 149 T CA 1.682 63.991 62.100 0.349 0.000 1.144 149 T CB -0.466 68.566 68.868 0.273 0.000 0.864 149 T HN 0.567 nan 8.240 nan 0.000 0.444 150 A N 1.118 124.029 122.820 0.151 0.000 1.908 150 A HA -0.057 4.233 4.320 -0.050 0.000 0.218 150 A C 2.014 179.659 177.584 0.102 0.000 1.181 150 A CA 1.465 53.567 52.037 0.108 0.000 0.627 150 A CB -0.956 18.105 19.000 0.103 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.445 151 F N 1.070 121.015 119.950 -0.008 0.000 2.134 151 F HA -0.018 4.479 4.527 -0.051 0.000 0.299 151 F C 2.457 178.210 175.800 -0.079 0.000 1.097 151 F CA 1.034 59.010 58.000 -0.040 0.000 1.264 151 F CB -0.537 38.431 39.000 -0.053 0.000 1.001 151 F HN 0.246 nan 8.300 nan 0.000 0.479 152 A N 1.163 123.841 122.820 -0.235 0.000 1.908 152 A HA -0.207 4.083 4.320 -0.050 0.000 0.218 152 A C 2.333 179.767 177.584 -0.251 0.000 1.181 152 A CA 1.690 53.507 52.037 -0.367 0.000 0.627 152 A CB -0.663 18.141 19.000 -0.326 0.000 0.818 152 A HN 0.359 nan 8.150 nan 0.000 0.445 153 R N -0.437 119.995 120.500 -0.114 0.000 2.096 153 R HA -0.060 4.250 4.340 -0.050 0.000 0.235 153 R C 2.345 178.572 176.300 -0.121 0.000 1.127 153 R CA 1.368 57.425 56.100 -0.072 0.000 0.968 153 R CB -1.219 29.076 30.300 -0.009 0.000 0.861 153 R HN 0.543 nan 8.270 nan 0.000 0.440 154 A N 1.647 124.365 122.820 -0.170 0.000 2.019 154 A HA -0.084 4.206 4.320 -0.050 0.000 0.219 154 A C 1.968 179.420 177.584 -0.221 0.000 1.164 154 A CA 1.180 53.121 52.037 -0.160 0.000 0.644 154 A CB -0.488 18.443 19.000 -0.116 0.000 0.805 154 A HN 0.456 nan 8.150 nan 0.000 0.449 155 I N -5.268 115.085 120.570 -0.362 0.000 3.891 155 I HA 0.541 4.681 4.170 -0.050 0.000 0.331 155 I C 0.989 176.995 176.117 -0.185 0.000 1.406 155 I CA 0.454 61.570 61.300 -0.306 0.000 1.139 155 I CB -0.071 37.648 38.000 -0.469 0.000 1.056 155 I HN 0.278 nan 8.210 nan 0.000 0.399 156 G N 1.371 110.088 108.800 -0.140 0.000 2.157 156 G HA2 -0.272 3.658 3.960 -0.050 0.000 0.248 156 G HA3 -0.272 3.658 3.960 -0.050 0.000 0.248 156 G C -0.179 174.686 174.900 -0.058 0.000 0.979 156 G CA 0.268 45.321 45.100 -0.079 0.000 0.650 156 G HN 0.576 nan 8.290 nan 0.000 0.529 157 D N 0.763 121.117 120.400 -0.077 0.000 2.380 157 D HA 0.402 5.012 4.640 -0.050 0.000 0.230 157 D C 1.074 177.388 176.300 0.023 0.000 1.154 157 D CA -0.391 53.597 54.000 -0.021 0.000 0.859 157 D CB 0.591 41.367 40.800 -0.040 0.000 1.045 157 D HN 0.240 nan 8.370 nan 0.000 0.495 158 E N 1.968 122.190 120.200 0.037 0.000 2.479 158 E HA 0.038 4.358 4.350 -0.050 0.000 0.193 158 E C 0.759 177.404 176.600 0.075 0.000 1.049 158 E CA 0.259 56.688 56.400 0.047 0.000 0.870 158 E CB 0.793 30.510 29.700 0.028 0.000 0.944 158 E HN 0.456 nan 8.360 nan 0.000 0.492 159 T N 0.140 114.759 114.554 0.108 0.000 3.071 159 T HA 0.059 4.379 4.350 -0.050 0.000 0.239 159 T C 0.530 175.325 174.700 0.158 0.000 0.997 159 T CA -0.407 61.761 62.100 0.114 0.000 1.134 159 T CB -0.075 68.860 68.868 0.111 0.000 0.928 159 T HN 0.110 nan 8.240 nan 0.000 0.453 160 F N 5.107 125.084 119.950 0.046 0.000 2.629 160 F HA 0.172 4.671 4.527 -0.047 0.000 0.377 160 F C 0.569 176.397 175.800 0.046 0.000 1.101 160 F CA -0.336 57.699 58.000 0.058 0.000 1.301 160 F CB 0.397 39.435 39.000 0.064 0.000 1.062 160 F HN 0.073 nan 8.300 nan 0.000 0.583 161 R N 6.068 126.251 120.500 -0.529 0.000 2.522 161 R HA 0.634 4.945 4.340 -0.050 0.000 0.283 161 R C -2.448 173.519 176.300 -0.555 0.000 1.074 161 R CA -1.173 54.735 56.100 -0.320 0.000 0.925 161 R CB 1.214 31.444 30.300 -0.117 0.000 1.205 161 R HN 0.645 nan 8.270 nan 0.000 0.436 162 L N 2.694 123.761 121.223 -0.260 0.000 2.296 162 L HA 0.421 4.731 4.340 -0.050 0.000 0.286 162 L C -0.241 176.614 176.870 -0.025 0.000 1.023 162 L CA 0.148 54.911 54.840 -0.129 0.000 0.812 162 L CB 1.657 43.775 42.059 0.098 0.000 1.223 162 L HN 0.829 nan 8.230 nan 0.000 0.421 163 D N 3.314 123.689 120.400 -0.042 0.000 2.473 163 D HA 0.186 4.796 4.640 -0.050 0.000 0.230 163 D C 0.262 176.560 176.300 -0.004 0.000 1.097 163 D CA 0.201 54.190 54.000 -0.018 0.000 0.861 163 D CB 1.135 41.914 40.800 -0.036 0.000 1.114 163 D HN 0.432 nan 8.370 nan 0.000 0.500 164 R N 0.332 120.828 120.500 -0.006 0.000 2.888 164 R HA 0.421 4.731 4.340 -0.050 0.000 0.264 164 R C -0.012 176.297 176.300 0.015 0.000 1.045 164 R CA -0.555 55.547 56.100 0.004 0.000 0.962 164 R CB 1.793 32.091 30.300 -0.004 0.000 1.210 164 R HN -0.070 nan 8.270 nan 0.000 0.479 165 T N -1.774 112.791 114.554 0.018 0.000 2.852 165 T HA 0.316 4.636 4.350 -0.050 0.000 0.281 165 T C 0.035 174.749 174.700 0.024 0.000 0.993 165 T CA -0.970 61.144 62.100 0.025 0.000 0.933 165 T CB 0.769 69.650 68.868 0.023 0.000 1.187 165 T HN 0.239 nan 8.240 nan 0.000 0.559 166 E N 2.092 122.310 120.200 0.030 0.000 2.331 166 E HA 0.214 4.534 4.350 -0.050 0.000 0.272 166 E C -1.601 175.018 176.600 0.030 0.000 1.036 166 E CA -2.066 54.354 56.400 0.033 0.000 0.864 166 E CB 1.213 30.939 29.700 0.044 0.000 1.035 166 E HN 0.515 nan 8.360 nan 0.000 0.408 167 P HA -0.000 nan 4.420 nan 0.000 0.267 167 P C 1.030 178.343 177.300 0.021 0.000 1.289 167 P CA 0.463 63.581 63.100 0.030 0.000 0.866 167 P CB 0.198 31.919 31.700 0.033 0.000 1.309 168 T N -0.840 113.724 114.554 0.016 0.000 3.007 168 T HA -0.134 4.186 4.350 -0.050 0.000 0.270 168 T C 1.690 176.393 174.700 0.005 0.000 1.107 168 T CA 0.917 63.024 62.100 0.011 0.000 1.118 168 T CB -1.325 67.549 68.868 0.009 0.000 0.889 168 T HN 0.081 nan 8.240 nan 0.000 0.506 169 L N -0.157 121.068 121.223 0.003 0.000 2.549 169 L HA 0.273 4.583 4.340 -0.050 0.000 0.229 169 L C 1.292 178.154 176.870 -0.014 0.000 1.158 169 L CA 1.104 55.937 54.840 -0.010 0.000 0.842 169 L CB -0.994 41.061 42.059 -0.007 0.000 0.952 169 L HN 0.122 nan 8.230 nan 0.000 0.452 170 N N -0.144 118.556 118.700 -0.000 0.000 2.235 170 N HA 0.011 4.721 4.740 -0.050 0.000 0.209 170 N C 1.369 176.892 175.510 0.021 0.000 1.122 170 N CA 0.880 53.932 53.050 0.003 0.000 0.845 170 N CB 0.163 38.654 38.487 0.006 0.000 1.004 170 N HN 0.635 nan 8.380 nan 0.000 0.499 171 T N -1.152 113.416 114.554 0.024 0.000 2.803 171 T HA -0.078 4.242 4.350 -0.050 0.000 0.269 171 T C 1.336 176.101 174.700 0.108 0.000 1.052 171 T CA 1.018 63.155 62.100 0.062 0.000 1.136 171 T CB -0.249 68.647 68.868 0.046 0.000 0.864 171 T HN 0.236 nan 8.240 nan 0.000 0.467 172 A N 0.758 123.594 122.820 0.025 0.000 2.783 172 A HA -0.135 4.155 4.320 -0.050 0.000 0.292 172 A C 0.363 177.843 177.584 -0.173 0.000 1.495 172 A CA 0.674 52.698 52.037 -0.022 0.000 0.787 172 A CB -2.737 16.294 19.000 0.052 0.000 1.017 172 A HN 0.753 nan 8.150 nan 0.000 0.516 173 I N 0.580 121.025 120.570 -0.209 0.000 2.533 173 I HA 0.184 4.324 4.170 -0.050 0.000 0.284 173 I C -1.669 174.160 176.117 -0.479 0.000 1.109 173 I CA -1.703 59.327 61.300 -0.450 0.000 1.412 173 I CB 0.492 38.381 38.000 -0.184 0.000 1.396 173 I HN 0.128 nan 8.210 nan 0.000 0.543 174 P HA 0.045 nan 4.420 nan 0.000 0.265 174 P C 0.829 177.967 177.300 -0.271 0.000 1.193 174 P CA 0.590 63.441 63.100 -0.415 0.000 0.765 174 P CB 0.667 32.134 31.700 -0.388 0.000 0.823 175 G N 1.780 110.444 108.800 -0.226 0.000 2.225 175 G HA2 -0.232 3.698 3.960 -0.050 0.000 0.254 175 G HA3 -0.232 3.698 3.960 -0.050 0.000 0.254 175 G C 0.193 175.007 174.900 -0.142 0.000 0.988 175 G CA 0.058 45.058 45.100 -0.167 0.000 0.625 175 G HN 0.641 nan 8.290 nan 0.000 0.527 176 D N 1.414 121.721 120.400 -0.154 0.000 2.343 176 D HA 0.427 5.037 4.640 -0.050 0.000 0.255 176 D C -0.171 176.060 176.300 -0.116 0.000 1.187 176 D CA -1.563 52.365 54.000 -0.121 0.000 0.875 176 D CB 1.482 42.210 40.800 -0.119 0.000 1.136 176 D HN 0.200 nan 8.370 nan 0.000 0.469 177 P HA 0.009 nan 4.420 nan 0.000 0.236 177 P C 0.087 177.332 177.300 -0.093 0.000 1.177 177 P CA 0.091 63.137 63.100 -0.089 0.000 0.773 177 P CB 0.438 32.096 31.700 -0.069 0.000 0.878 178 R N 1.835 122.283 120.500 -0.087 0.000 2.570 178 R HA 0.025 4.335 4.340 -0.050 0.000 0.277 178 R C 0.205 176.436 176.300 -0.115 0.000 1.039 178 R CA 0.211 56.258 56.100 -0.088 0.000 1.065 178 R CB -0.419 29.842 30.300 -0.066 0.000 0.964 178 R HN 0.128 nan 8.270 nan 0.000 0.428 179 D N 0.498 120.809 120.400 -0.149 0.000 2.699 179 D HA -0.155 4.455 4.640 -0.050 0.000 0.239 179 D C -0.229 175.944 176.300 -0.211 0.000 1.136 179 D CA 1.710 55.593 54.000 -0.195 0.000 0.668 179 D CB -1.036 39.690 40.800 -0.125 0.000 1.060 179 D HN 0.748 nan 8.370 nan 0.000 0.429 180 T N -3.889 110.534 114.554 -0.219 0.000 2.907 180 T HA 0.767 5.087 4.350 -0.050 0.000 0.290 180 T C 0.009 174.626 174.700 -0.139 0.000 1.066 180 T CA -0.472 61.535 62.100 -0.156 0.000 1.012 180 T CB 3.584 72.392 68.868 -0.101 0.000 1.184 180 T HN 0.053 nan 8.240 nan 0.000 0.522 181 T N -0.075 114.485 114.554 0.010 0.000 2.671 181 T HA 0.714 5.034 4.350 -0.050 0.000 0.300 181 T C -1.075 173.775 174.700 0.249 0.000 1.238 181 T CA -0.195 61.980 62.100 0.125 0.000 1.020 181 T CB 1.337 70.335 68.868 0.218 0.000 1.503 181 T HN 1.244 nan 8.240 nan 0.000 0.497 182 T N 0.207 114.911 114.554 0.249 0.000 2.918 182 T HA 0.592 4.912 4.350 -0.050 0.000 0.286 182 T C -2.161 172.677 174.700 0.231 0.000 1.026 182 T CA -1.768 60.500 62.100 0.280 0.000 1.031 182 T CB 1.367 70.339 68.868 0.174 0.000 1.046 182 T HN 0.269 nan 8.240 nan 0.000 0.479 183 P HA -0.083 nan 4.420 nan 0.000 0.215 183 P C 1.685 178.970 177.300 -0.026 0.000 1.153 183 P CA 0.818 63.881 63.100 -0.062 0.000 0.853 183 P CB 0.079 31.713 31.700 -0.109 0.000 0.788 184 R N -0.073 120.443 120.500 0.027 0.000 2.083 184 R HA -0.154 4.156 4.340 -0.050 0.000 0.237 184 R C 2.068 178.384 176.300 0.027 0.000 1.137 184 R CA 1.938 58.050 56.100 0.019 0.000 0.951 184 R CB -0.917 29.401 30.300 0.030 0.000 0.851 184 R HN 0.077 nan 8.270 nan 0.000 0.434 185 A N 0.645 123.502 122.820 0.062 0.000 1.902 185 A HA -0.196 4.094 4.320 -0.050 0.000 0.217 185 A C 2.070 179.700 177.584 0.076 0.000 1.181 185 A CA 1.548 53.630 52.037 0.075 0.000 0.623 185 A CB -0.449 18.619 19.000 0.114 0.000 0.818 185 A HN 0.408 nan 8.150 nan 0.000 0.443 186 M N 0.026 119.681 119.600 0.091 0.000 2.175 186 M HA 0.065 4.515 4.480 -0.050 0.000 0.264 186 M C 2.113 178.419 176.300 0.011 0.000 1.063 186 M CA 1.434 56.786 55.300 0.087 0.000 1.119 186 M CB -0.612 32.055 32.600 0.113 0.000 1.377 186 M HN 0.377 nan 8.290 nan 0.000 0.415 187 A N -0.328 122.473 122.820 -0.032 0.000 1.898 187 A HA -0.179 4.111 4.320 -0.050 0.000 0.216 187 A C 2.021 179.586 177.584 -0.031 0.000 1.181 187 A CA 1.541 53.548 52.037 -0.050 0.000 0.620 187 A CB -0.679 18.282 19.000 -0.065 0.000 0.819 187 A HN 0.641 nan 8.150 nan 0.000 0.442 188 Q N -0.652 119.139 119.800 -0.016 0.000 2.084 188 Q HA -0.140 4.170 4.340 -0.050 0.000 0.202 188 Q C 2.147 178.138 176.000 -0.015 0.000 0.978 188 Q CA 1.947 57.742 55.803 -0.015 0.000 0.844 188 Q CB -0.901 27.833 28.738 -0.006 0.000 0.898 188 Q HN 0.616 nan 8.270 nan 0.000 0.426 189 T N 2.138 116.689 114.554 -0.006 0.000 2.708 189 T HA -0.119 4.201 4.350 -0.050 0.000 0.266 189 T C 1.896 176.594 174.700 -0.003 0.000 1.037 189 T CA 0.926 63.017 62.100 -0.014 0.000 1.146 189 T CB -0.298 68.565 68.868 -0.009 0.000 0.865 189 T HN 0.076 nan 8.240 nan 0.000 0.435 190 L N 1.375 122.601 121.223 0.004 0.000 2.083 190 L HA 0.005 4.315 4.340 -0.050 0.000 0.209 190 L C 2.479 179.339 176.870 -0.017 0.000 1.083 190 L CA 1.688 56.531 54.840 0.005 0.000 0.752 190 L CB -0.525 41.531 42.059 -0.004 0.000 0.899 190 L HN 0.089 nan 8.230 nan 0.000 0.433 191 R N -1.256 119.224 120.500 -0.035 0.000 2.066 191 R HA -0.158 4.152 4.340 -0.050 0.000 0.232 191 R C 2.170 178.450 176.300 -0.033 0.000 1.131 191 R CA 1.432 57.503 56.100 -0.049 0.000 0.955 191 R CB -0.152 30.117 30.300 -0.052 0.000 0.851 191 R HN 0.443 nan 8.270 nan 0.000 0.432 192 Q N 0.573 120.360 119.800 -0.021 0.000 2.135 192 Q HA -0.153 4.157 4.340 -0.050 0.000 0.204 192 Q C 2.264 178.261 176.000 -0.005 0.000 0.981 192 Q CA 1.300 57.094 55.803 -0.013 0.000 0.856 192 Q CB -0.198 28.530 28.738 -0.017 0.000 0.902 192 Q HN 0.431 nan 8.270 nan 0.000 0.425 193 L N 0.184 121.415 121.223 0.013 0.000 2.072 193 L HA -0.125 4.185 4.340 -0.050 0.000 0.205 193 L C 2.466 179.354 176.870 0.031 0.000 1.079 193 L CA 1.728 56.596 54.840 0.047 0.000 0.752 193 L CB -0.529 41.579 42.059 0.083 0.000 0.906 193 L HN 0.325 nan 8.230 nan 0.000 0.436 194 T N -3.915 110.649 114.554 0.018 0.000 3.040 194 T HA 0.132 4.452 4.350 -0.050 0.000 0.252 194 T C 1.552 176.262 174.700 0.016 0.000 1.064 194 T CA 0.227 62.347 62.100 0.034 0.000 1.110 194 T CB 0.138 69.033 68.868 0.046 0.000 0.921 194 T HN 0.180 nan 8.240 nan 0.000 0.480 195 L N -0.074 121.131 121.223 -0.031 0.000 2.717 195 L HA 0.499 4.809 4.340 -0.050 0.000 0.239 195 L C 1.737 178.535 176.870 -0.120 0.000 1.086 195 L CA -0.077 54.734 54.840 -0.049 0.000 0.897 195 L CB 0.130 42.155 42.059 -0.055 0.000 1.214 195 L HN 0.392 nan 8.230 nan 0.000 0.508 196 G N -1.332 107.395 108.800 -0.123 0.000 2.695 196 G HA2 0.192 4.122 3.960 -0.050 0.000 0.213 196 G HA3 0.192 4.122 3.960 -0.050 0.000 0.213 196 G C -0.572 174.125 174.900 -0.340 0.000 1.406 196 G CA -0.261 44.745 45.100 -0.156 0.000 1.049 196 G HN 0.255 nan 8.290 nan 0.000 0.573 197 H N -0.630 118.447 119.070 0.011 0.000 2.467 197 H HA 0.459 4.985 4.556 -0.050 0.000 0.275 197 H C 1.646 176.986 175.328 0.019 0.000 1.131 197 H CA 0.202 56.259 56.048 0.015 0.000 0.989 197 H CB 0.861 30.628 29.762 0.009 0.000 1.696 197 H HN 0.424 nan 8.280 nan 0.000 0.574 198 A N 0.295 123.162 122.820 0.078 0.000 1.969 198 A HA 0.053 4.343 4.320 -0.050 0.000 0.218 198 A C 0.709 178.362 177.584 0.116 0.000 1.169 198 A CA 0.875 52.953 52.037 0.068 0.000 0.635 198 A CB 0.050 19.071 19.000 0.034 0.000 0.810 198 A HN 0.303 nan 8.150 nan 0.000 0.445 199 L N -1.931 119.353 121.223 0.102 0.000 2.303 199 L HA 0.592 4.902 4.340 -0.050 0.000 0.266 199 L C 0.932 177.844 176.870 0.072 0.000 1.011 199 L CA -0.987 53.912 54.840 0.100 0.000 0.818 199 L CB 1.458 43.567 42.059 0.084 0.000 1.326 199 L HN 0.233 nan 8.230 nan 0.000 0.435 200 G N -0.364 108.472 108.800 0.061 0.000 2.614 200 G HA2 0.022 3.952 3.960 -0.050 0.000 0.239 200 G HA3 0.022 3.952 3.960 -0.050 0.000 0.239 200 G C 0.560 175.475 174.900 0.025 0.000 1.240 200 G CA -0.119 45.011 45.100 0.050 0.000 0.842 200 G HN 0.889 nan 8.290 nan 0.000 0.584 201 E N -0.283 119.934 120.200 0.028 0.000 2.070 201 E HA -0.209 4.111 4.350 -0.050 0.000 0.197 201 E C 2.399 178.984 176.600 -0.026 0.000 1.004 201 E CA 1.825 58.226 56.400 0.002 0.000 0.805 201 E CB -0.134 29.576 29.700 0.017 0.000 0.744 201 E HN 0.534 nan 8.360 nan 0.000 0.451 202 T N -0.648 113.890 114.554 -0.028 0.000 2.788 202 T HA -0.165 4.155 4.350 -0.050 0.000 0.268 202 T C 1.720 176.370 174.700 -0.083 0.000 1.044 202 T CA 1.662 63.729 62.100 -0.055 0.000 1.139 202 T CB -0.044 68.796 68.868 -0.047 0.000 0.867 202 T HN 0.127 nan 8.240 nan 0.000 0.454 203 Q N 0.506 120.271 119.800 -0.058 0.000 2.123 203 Q HA 0.113 4.423 4.340 -0.050 0.000 0.199 203 Q C 2.324 178.281 176.000 -0.070 0.000 0.966 203 Q CA 1.172 56.934 55.803 -0.068 0.000 0.845 203 Q CB -0.289 28.438 28.738 -0.018 0.000 0.907 203 Q HN 0.461 nan 8.270 nan 0.000 0.439 204 R N 0.162 120.638 120.500 -0.041 0.000 2.073 204 R HA -0.123 4.187 4.340 -0.050 0.000 0.234 204 R C 2.009 178.277 176.300 -0.054 0.000 1.134 204 R CA 1.402 57.484 56.100 -0.030 0.000 0.952 204 R CB -0.330 29.948 30.300 -0.037 0.000 0.850 204 R HN 0.281 nan 8.270 nan 0.000 0.433 205 A N 0.562 123.333 122.820 -0.081 0.000 1.902 205 A HA -0.244 4.046 4.320 -0.050 0.000 0.217 205 A C 2.076 179.550 177.584 -0.184 0.000 1.181 205 A CA 1.647 53.621 52.037 -0.105 0.000 0.623 205 A CB -0.592 18.346 19.000 -0.103 0.000 0.818 205 A HN 0.482 nan 8.150 nan 0.000 0.443 206 Q N -0.581 119.055 119.800 -0.274 0.000 2.084 206 Q HA -0.129 4.181 4.340 -0.050 0.000 0.202 206 Q C 1.846 177.494 176.000 -0.587 0.000 0.978 206 Q CA 1.786 57.256 55.803 -0.555 0.000 0.844 206 Q CB -0.517 27.814 28.738 -0.678 0.000 0.898 206 Q HN 0.511 nan 8.270 nan 0.000 0.426 207 L N -0.623 120.456 121.223 -0.241 0.000 2.046 207 L HA -0.090 4.220 4.340 -0.050 0.000 0.208 207 L C 2.096 179.024 176.870 0.098 0.000 1.077 207 L CA 1.539 56.410 54.840 0.051 0.000 0.747 207 L CB -0.740 41.385 42.059 0.110 0.000 0.896 207 L HN 0.161 nan 8.230 nan 0.000 0.432 208 V N -0.711 119.228 119.914 0.041 0.000 2.343 208 V HA -0.292 3.798 4.120 -0.050 0.000 0.247 208 V C 2.482 178.613 176.094 0.062 0.000 1.051 208 V CA 2.173 64.534 62.300 0.102 0.000 1.036 208 V CB -0.996 30.891 31.823 0.107 0.000 0.654 208 V HN 0.544 nan 8.190 nan 0.000 0.451 209 T N -1.258 113.266 114.554 -0.050 0.000 2.720 209 T HA -0.214 4.106 4.350 -0.050 0.000 0.268 209 T C 1.584 176.330 174.700 0.076 0.000 1.037 209 T CA 1.655 63.718 62.100 -0.062 0.000 1.144 209 T CB -0.309 68.446 68.868 -0.188 0.000 0.864 209 T HN 0.505 nan 8.240 nan 0.000 0.444 210 W N 1.220 122.537 121.300 0.028 0.000 2.355 210 W HA 0.058 4.687 4.660 -0.050 0.000 0.309 210 W C 2.128 178.667 176.519 0.034 0.000 1.206 210 W CA 0.166 57.529 57.345 0.031 0.000 1.284 210 W CB -1.194 28.286 29.460 0.034 0.000 1.145 210 W HN 0.191 nan 8.180 nan 0.000 0.502 211 L N 0.480 121.876 121.223 0.288 0.000 2.042 211 L HA -0.206 4.104 4.340 -0.050 0.000 0.210 211 L C 2.099 179.064 176.870 0.160 0.000 1.076 211 L CA 1.735 56.693 54.840 0.197 0.000 0.749 211 L CB -1.528 40.647 42.059 0.194 0.000 0.893 211 L HN 0.056 nan 8.230 nan 0.000 0.432 212 K N -0.576 119.916 120.400 0.153 0.000 2.283 212 K HA -0.077 4.213 4.320 -0.050 0.000 0.202 212 K C 1.693 178.342 176.600 0.081 0.000 1.048 212 K CA 1.017 57.373 56.287 0.114 0.000 0.948 212 K CB -0.209 32.322 32.500 0.052 0.000 0.742 212 K HN 0.370 nan 8.250 nan 0.000 0.458 213 G N 1.035 109.891 108.800 0.093 0.000 3.233 213 G HA2 -0.092 3.838 3.960 -0.050 0.000 0.227 213 G HA3 -0.092 3.838 3.960 -0.050 0.000 0.227 213 G C 0.109 175.016 174.900 0.011 0.000 1.175 213 G CA -0.423 44.715 45.100 0.064 0.000 0.781 213 G HN 0.149 nan 8.290 nan 0.000 0.542 214 N N 1.001 119.713 118.700 0.019 0.000 2.412 214 N HA 0.030 4.740 4.740 -0.050 0.000 0.254 214 N C 1.702 177.159 175.510 -0.088 0.000 1.232 214 N CA 0.983 54.009 53.050 -0.040 0.000 0.880 214 N CB 1.108 39.601 38.487 0.010 0.000 1.076 214 N HN 0.055 nan 8.380 nan 0.000 0.458 215 T N -1.979 112.461 114.554 -0.190 0.000 3.060 215 T HA -0.000 4.320 4.350 -0.050 0.000 0.249 215 T C 1.232 175.887 174.700 -0.076 0.000 1.079 215 T CA 0.793 62.792 62.100 -0.168 0.000 1.013 215 T CB -0.423 68.247 68.868 -0.330 0.000 0.975 215 T HN 0.565 nan 8.240 nan 0.000 0.518 216 T N -2.249 112.273 114.554 -0.053 0.000 3.092 216 T HA 0.408 4.728 4.350 -0.050 0.000 0.258 216 T C 1.728 176.431 174.700 0.004 0.000 1.031 216 T CA 0.259 62.353 62.100 -0.010 0.000 0.925 216 T CB 0.104 68.975 68.868 0.005 0.000 1.036 216 T HN 0.345 nan 8.240 nan 0.000 0.544 217 G N 0.318 109.122 108.800 0.005 0.000 3.126 217 G HA2 0.471 4.401 3.960 -0.050 0.000 0.224 217 G HA3 0.471 4.401 3.960 -0.050 0.000 0.224 217 G C 1.445 176.354 174.900 0.014 0.000 1.142 217 G CA 0.251 45.361 45.100 0.017 0.000 0.759 217 G HN 0.572 nan 8.290 nan 0.000 0.550 218 A N 0.832 123.658 122.820 0.010 0.000 2.070 218 A HA 0.298 4.588 4.320 -0.050 0.000 0.220 218 A C 2.456 180.040 177.584 -0.001 0.000 1.159 218 A CA 1.932 53.973 52.037 0.007 0.000 0.656 218 A CB -0.194 18.810 19.000 0.007 0.000 0.800 218 A HN 0.654 nan 8.150 nan 0.000 0.453 219 A N -1.317 121.502 122.820 -0.002 0.000 2.238 219 A HA 0.414 4.704 4.320 -0.050 0.000 0.210 219 A C 1.726 179.300 177.584 -0.016 0.000 1.179 219 A CA 0.934 52.965 52.037 -0.010 0.000 0.827 219 A CB -0.086 18.910 19.000 -0.007 0.000 0.856 219 A HN 0.408 nan 8.150 nan 0.000 0.488 220 S N -0.618 115.078 115.700 -0.008 0.000 3.997 220 S HA 0.315 4.755 4.470 -0.050 0.000 0.204 220 S C 1.494 176.083 174.600 -0.018 0.000 1.001 220 S CA -0.020 58.174 58.200 -0.010 0.000 1.662 220 S CB -0.485 62.721 63.200 0.010 0.000 0.765 220 S HN 0.297 nan 8.310 nan 0.000 0.681 221 I N 1.567 122.132 120.570 -0.009 0.000 2.194 221 I HA -0.238 3.902 4.170 -0.050 0.000 0.246 221 I C 2.719 178.828 176.117 -0.013 0.000 1.093 221 I CA 1.380 62.671 61.300 -0.014 0.000 1.355 221 I CB -0.256 37.743 38.000 -0.002 0.000 1.046 221 I HN 0.284 nan 8.210 nan 0.000 0.413 222 R N 1.480 121.983 120.500 0.004 0.000 2.127 222 R HA -0.147 4.163 4.340 -0.050 0.000 0.238 222 R C 2.053 178.336 176.300 -0.029 0.000 1.134 222 R CA 1.772 57.877 56.100 0.007 0.000 0.975 222 R CB -0.735 29.580 30.300 0.026 0.000 0.865 222 R HN 0.401 nan 8.270 nan 0.000 0.447 223 A N -1.064 121.734 122.820 -0.036 0.000 2.172 223 A HA 0.069 4.359 4.320 -0.050 0.000 0.216 223 A C 1.905 179.441 177.584 -0.081 0.000 1.154 223 A CA 1.271 53.277 52.037 -0.052 0.000 0.701 223 A CB -0.577 18.397 19.000 -0.044 0.000 0.789 223 A HN 0.468 nan 8.150 nan 0.000 0.465 224 G N -1.089 107.657 108.800 -0.090 0.000 3.126 224 G HA2 0.427 4.357 3.960 -0.050 0.000 0.224 224 G HA3 0.427 4.357 3.960 -0.050 0.000 0.224 224 G C 0.322 175.108 174.900 -0.190 0.000 1.142 224 G CA -0.236 44.792 45.100 -0.121 0.000 0.759 224 G HN 0.349 nan 8.290 nan 0.000 0.550 225 L N 0.648 121.744 121.223 -0.213 0.000 2.344 225 L HA 0.416 4.726 4.340 -0.050 0.000 0.272 225 L C -2.284 174.296 176.870 -0.484 0.000 1.035 225 L CA -2.263 52.331 54.840 -0.409 0.000 0.807 225 L CB 1.734 43.654 42.059 -0.232 0.000 1.237 225 L HN -0.193 nan 8.230 nan 0.000 0.442 226 P HA 0.023 nan 4.420 nan 0.000 0.266 226 P C 0.543 177.635 177.300 -0.347 0.000 1.195 226 P CA 0.057 62.791 63.100 -0.611 0.000 0.768 226 P CB 0.551 31.732 31.700 -0.865 0.000 0.838 227 T N 0.558 115.021 114.554 -0.152 0.000 2.778 227 T HA -0.181 4.139 4.350 -0.050 0.000 0.269 227 T C 1.749 176.483 174.700 0.055 0.000 1.050 227 T CA 2.093 64.171 62.100 -0.037 0.000 1.137 227 T CB -0.645 68.210 68.868 -0.021 0.000 0.860 227 T HN 0.605 nan 8.240 nan 0.000 0.468 228 S N -0.496 115.264 115.700 0.101 0.000 2.442 228 S HA -0.068 4.372 4.470 -0.050 0.000 0.236 228 S C 0.445 175.263 174.600 0.363 0.000 1.007 228 S CA 0.071 58.399 58.200 0.214 0.000 0.965 228 S CB -0.555 62.785 63.200 0.234 0.000 0.773 228 S HN 0.443 nan 8.310 nan 0.000 0.504 229 W N 3.270 124.597 121.300 0.045 0.000 2.150 229 W HA 0.528 5.158 4.660 -0.051 0.000 0.341 229 W C 0.877 177.451 176.519 0.093 0.000 1.276 229 W CA -0.946 56.443 57.345 0.073 0.000 1.238 229 W CB -0.167 29.329 29.460 0.060 0.000 1.128 229 W HN 0.193 nan 8.180 nan 0.000 0.581 230 T N -0.745 114.026 114.554 0.361 0.000 2.932 230 T HA 0.948 5.268 4.350 -0.050 0.000 0.289 230 T C -0.603 174.354 174.700 0.429 0.000 1.039 230 T CA -0.731 61.548 62.100 0.299 0.000 1.024 230 T CB 2.281 71.255 68.868 0.176 0.000 1.090 230 T HN 0.792 nan 8.240 nan 0.000 0.496 231 A N 0.032 123.077 122.820 0.376 0.000 2.601 231 A HA 0.906 5.196 4.320 -0.050 0.000 0.291 231 A C -0.427 177.362 177.584 0.341 0.000 1.075 231 A CA -0.586 51.689 52.037 0.396 0.000 0.671 231 A CB 1.158 20.294 19.000 0.227 0.000 1.277 231 A HN 1.525 nan 8.150 nan 0.000 0.417 232 G N 0.245 109.240 108.800 0.325 0.000 2.542 232 G HA2 0.699 4.629 3.960 -0.050 0.000 0.311 232 G HA3 0.699 4.629 3.960 -0.050 0.000 0.311 232 G C -1.509 173.477 174.900 0.144 0.000 1.298 232 G CA 0.133 45.372 45.100 0.232 0.000 0.973 232 G HN 1.119 nan 8.290 nan 0.000 0.487 233 D N -0.236 120.230 120.400 0.111 0.000 2.615 233 D HA 0.560 5.170 4.640 -0.050 0.000 0.267 233 D C -1.406 174.940 176.300 0.077 0.000 1.236 233 D CA -0.852 53.196 54.000 0.080 0.000 0.839 233 D CB 2.603 43.441 40.800 0.063 0.000 1.380 233 D HN 0.343 nan 8.370 nan 0.000 0.433 234 K N 0.580 121.025 120.400 0.075 0.000 2.541 234 K HA 0.409 4.699 4.320 -0.050 0.000 0.250 234 K C -0.701 175.950 176.600 0.084 0.000 0.950 234 K CA -0.322 56.012 56.287 0.078 0.000 0.805 234 K CB 1.468 34.024 32.500 0.093 0.000 1.166 234 K HN 0.595 nan 8.250 nan 0.000 0.430 235 T N -0.057 114.538 114.554 0.069 0.000 2.824 235 T HA 0.845 5.165 4.350 -0.050 0.000 0.277 235 T C 0.360 175.105 174.700 0.076 0.000 0.975 235 T CA -0.540 61.602 62.100 0.071 0.000 0.966 235 T CB 1.504 70.398 68.868 0.045 0.000 1.054 235 T HN 0.600 nan 8.240 nan 0.000 0.533 236 G N -0.379 108.465 108.800 0.074 0.000 2.720 236 G HA2 0.589 4.519 3.960 -0.050 0.000 0.295 236 G HA3 0.589 4.519 3.960 -0.050 0.000 0.295 236 G C -1.052 173.869 174.900 0.035 0.000 1.437 236 G CA -0.486 44.645 45.100 0.051 0.000 0.886 236 G HN 1.319 nan 8.290 nan 0.000 0.509 237 S N -0.668 115.037 115.700 0.008 0.000 2.570 237 S HA 0.959 5.399 4.470 -0.050 0.000 0.270 237 S C -0.193 174.405 174.600 -0.003 0.000 1.149 237 S CA -0.015 58.190 58.200 0.008 0.000 0.837 237 S CB 1.956 65.151 63.200 -0.008 0.000 1.124 237 S HN 2.254 nan 8.310 nan 0.000 0.465 241 Y N 0.525 120.803 120.300 -0.035 0.000 3.825 241 Y HA -0.118 4.406 4.550 -0.044 0.000 0.221 241 Y C 1.275 177.145 175.900 -0.051 0.000 1.195 241 Y CA 1.372 59.442 58.100 -0.050 0.000 1.699 241 Y CB -1.754 36.665 38.460 -0.069 0.000 1.531 241 Y HN 0.809 nan 8.280 nan 0.000 0.640 242 G N -0.051 108.768 108.800 0.031 0.000 2.321 242 G HA2 -0.334 3.596 3.960 -0.050 0.000 0.287 242 G HA3 -0.334 3.596 3.960 -0.050 0.000 0.287 242 G C 0.222 175.171 174.900 0.083 0.000 1.018 242 G CA 0.537 45.670 45.100 0.055 0.000 0.855 242 G HN 0.565 nan 8.290 nan 0.000 0.507 243 T N 1.347 115.945 114.554 0.073 0.000 2.853 243 T HA 0.465 4.785 4.350 -0.050 0.000 0.298 243 T C 0.472 175.236 174.700 0.108 0.000 0.978 243 T CA 1.045 63.189 62.100 0.073 0.000 1.152 243 T CB 0.854 69.750 68.868 0.047 0.000 0.914 243 T HN 0.345 nan 8.240 nan 0.000 0.539 244 T N 5.408 120.074 114.554 0.185 0.000 2.965 244 T HA 0.449 4.769 4.350 -0.050 0.000 0.306 244 T C -0.445 174.380 174.700 0.208 0.000 0.991 244 T CA -0.994 61.219 62.100 0.189 0.000 1.001 244 T CB 0.818 69.827 68.868 0.235 0.000 0.984 244 T HN 0.412 nan 8.240 nan 0.000 0.446 245 N N 1.932 120.731 118.700 0.164 0.000 2.380 245 N HA 0.773 5.483 4.740 -0.050 0.000 0.290 245 N C -1.469 174.152 175.510 0.185 0.000 1.236 245 N CA -0.675 52.522 53.050 0.246 0.000 0.780 245 N CB 2.248 40.886 38.487 0.252 0.000 1.438 245 N HN 0.618 nan 8.380 nan 0.000 0.491 246 D N 0.116 120.628 120.400 0.187 0.000 2.836 246 D HA 0.419 5.029 4.640 -0.050 0.000 0.215 246 D C -1.352 174.972 176.300 0.040 0.000 1.255 246 D CA -0.479 53.580 54.000 0.098 0.000 0.822 246 D CB 1.273 42.104 40.800 0.051 0.000 1.656 246 D HN 0.486 nan 8.370 nan 0.000 0.511 247 I N -0.139 120.457 120.570 0.042 0.000 2.533 247 I HA 0.985 5.125 4.170 -0.050 0.000 0.290 247 I C -1.204 174.917 176.117 0.007 0.000 1.056 247 I CA -0.802 60.492 61.300 -0.011 0.000 1.057 247 I CB 1.931 39.935 38.000 0.007 0.000 1.240 247 I HN 0.423 nan 8.210 nan 0.000 0.423 248 A N 5.133 127.939 122.820 -0.023 0.000 2.539 248 A HA 0.832 5.122 4.320 -0.050 0.000 0.296 248 A C -1.340 176.198 177.584 -0.076 0.000 1.073 248 A CA -0.665 51.362 52.037 -0.016 0.000 0.700 248 A CB 2.120 21.122 19.000 0.002 0.000 1.296 248 A HN 0.568 nan 8.150 nan 0.000 0.405 249 V N 2.081 121.930 119.914 -0.109 0.000 2.417 249 V HA 0.511 4.601 4.120 -0.050 0.000 0.291 249 V C -0.524 175.296 176.094 -0.456 0.000 1.024 249 V CA -0.112 61.991 62.300 -0.328 0.000 0.861 249 V CB 1.077 32.679 31.823 -0.367 0.000 0.985 249 V HN 0.675 nan 8.190 nan 0.000 0.436 250 I N 3.711 123.951 120.570 -0.550 0.000 2.509 250 I HA 0.431 4.571 4.170 -0.050 0.000 0.293 250 I C -0.831 174.962 176.117 -0.541 0.000 1.020 250 I CA -0.387 60.718 61.300 -0.323 0.000 1.088 250 I CB 2.226 40.194 38.000 -0.054 0.000 1.267 250 I HN 0.528 nan 8.210 nan 0.000 0.430 251 W N 6.891 128.156 121.300 -0.059 0.000 2.347 251 W HA 0.339 4.970 4.660 -0.048 0.000 0.321 251 W C -2.581 173.756 176.519 -0.303 0.000 0.971 251 W CA -1.601 55.654 57.345 -0.149 0.000 1.508 251 W CB 1.130 30.538 29.460 -0.086 0.000 1.299 251 W HN 0.161 nan 8.180 nan 0.000 0.399 255 G N 3.332 112.078 108.800 -0.089 0.000 2.143 255 G HA2 -0.304 3.626 3.960 -0.050 0.000 0.248 255 G HA3 -0.304 3.626 3.960 -0.050 0.000 0.248 255 G C -0.333 174.518 174.900 -0.082 0.000 0.991 255 G CA 0.749 45.813 45.100 -0.061 0.000 0.689 255 G HN 0.880 nan 8.290 nan 0.000 0.522 256 R N -1.759 118.664 120.500 -0.129 0.000 2.733 256 R HA 0.801 5.111 4.340 -0.050 0.000 0.272 256 R C 0.213 176.440 176.300 -0.122 0.000 1.029 256 R CA -0.493 55.534 56.100 -0.122 0.000 0.888 256 R CB 0.364 30.574 30.300 -0.150 0.000 1.251 256 R HN 1.202 nan 8.270 nan 0.000 0.464 257 A N 1.771 124.532 122.820 -0.098 0.000 2.507 257 A HA 0.361 4.651 4.320 -0.050 0.000 0.235 257 A C -1.962 175.522 177.584 -0.168 0.000 1.070 257 A CA -0.918 51.066 52.037 -0.089 0.000 0.768 257 A CB -0.521 18.436 19.000 -0.071 0.000 1.011 257 A HN 0.585 nan 8.150 nan 0.000 0.502 258 P HA 0.329 nan 4.420 nan 0.000 0.270 258 P C -0.798 176.302 177.300 -0.333 0.000 1.223 258 P CA 0.180 63.031 63.100 -0.417 0.000 0.785 258 P CB 0.418 31.716 31.700 -0.670 0.000 0.923 259 L N 0.301 121.304 121.223 -0.367 0.000 2.319 259 L HA 0.643 4.953 4.340 -0.050 0.000 0.267 259 L C -0.228 176.489 176.870 -0.255 0.000 1.011 259 L CA -1.309 53.387 54.840 -0.240 0.000 0.818 259 L CB 1.950 43.913 42.059 -0.159 0.000 1.316 259 L HN 0.034 nan 8.230 nan 0.000 0.432 260 V N 2.558 122.369 119.914 -0.171 0.000 2.487 260 V HA 0.529 4.619 4.120 -0.050 0.000 0.298 260 V C -0.818 175.213 176.094 -0.105 0.000 1.028 260 V CA -0.480 61.731 62.300 -0.149 0.000 0.860 260 V CB 2.140 33.888 31.823 -0.125 0.000 0.991 260 V HN 0.451 nan 8.190 nan 0.000 0.427 261 L N 6.786 127.951 121.223 -0.096 0.000 2.436 261 L HA 0.855 5.165 4.340 -0.050 0.000 0.268 261 L C -0.676 176.125 176.870 -0.115 0.000 0.974 261 L CA -0.399 54.389 54.840 -0.086 0.000 0.826 261 L CB 2.175 44.202 42.059 -0.053 0.000 1.291 261 L HN 0.572 nan 8.230 nan 0.000 0.406 262 V N 1.445 121.259 119.914 -0.167 0.000 2.540 262 V HA 0.946 5.036 4.120 -0.050 0.000 0.302 262 V C -0.444 175.463 176.094 -0.312 0.000 1.035 262 V CA 0.120 62.247 62.300 -0.289 0.000 0.873 262 V CB 1.589 33.155 31.823 -0.428 0.000 0.992 262 V HN 0.929 nan 8.190 nan 0.000 0.428 263 T N 2.463 116.841 114.554 -0.293 0.000 2.906 263 T HA 0.681 5.001 4.350 -0.050 0.000 0.302 263 T C -1.251 173.414 174.700 -0.058 0.000 1.002 263 T CA -0.386 61.610 62.100 -0.173 0.000 0.988 263 T CB 0.903 69.729 68.868 -0.069 0.000 0.972 263 T HN 0.637 nan 8.240 nan 0.000 0.447 264 Y N 2.432 122.606 120.300 -0.209 0.000 2.429 264 Y HA 0.802 5.319 4.550 -0.056 0.000 0.342 264 Y C -0.721 175.129 175.900 -0.083 0.000 1.004 264 Y CA -2.392 55.553 58.100 -0.259 0.000 1.075 264 Y CB 1.955 39.995 38.460 -0.701 0.000 1.214 264 Y HN 0.821 nan 8.280 nan 0.000 0.455 265 F N 1.410 121.429 119.950 0.114 0.000 2.588 265 F HA 0.587 5.101 4.527 -0.022 0.000 0.314 265 F C -0.944 174.979 175.800 0.204 0.000 1.134 265 F CA -0.421 57.681 58.000 0.170 0.000 0.961 265 F CB 2.013 41.075 39.000 0.104 0.000 1.239 265 F HN 0.388 nan 8.300 nan 0.000 0.448 266 T N 4.767 119.050 114.554 -0.452 0.000 2.900 266 T HA 0.557 4.877 4.350 -0.050 0.000 0.303 266 T C -1.440 172.957 174.700 -0.505 0.000 1.142 266 T CA -0.352 61.553 62.100 -0.327 0.000 1.007 266 T CB 1.726 70.553 68.868 -0.067 0.000 1.156 266 T HN 0.751 nan 8.240 nan 0.000 0.490 267 Q N 2.353 122.002 119.800 -0.252 0.000 2.416 267 Q HA 0.426 4.736 4.340 -0.050 0.000 0.279 267 Q C -1.778 174.242 176.000 0.032 0.000 1.101 267 Q CA -2.241 53.471 55.803 -0.153 0.000 0.830 267 Q CB 1.972 30.659 28.738 -0.086 0.000 1.402 267 Q HN 0.344 nan 8.270 nan 0.000 0.445 268 P HA -0.090 nan 4.420 nan 0.000 0.225 268 P C -0.392 177.035 177.300 0.212 0.000 1.156 268 P CA 1.046 64.203 63.100 0.095 0.000 0.787 268 P CB 0.486 32.210 31.700 0.040 0.000 0.802 269 Q N -0.102 119.773 119.800 0.126 0.000 2.256 269 Q HA 0.149 4.459 4.340 -0.050 0.000 0.257 269 Q C 1.000 176.835 176.000 -0.274 0.000 0.936 269 Q CA -0.294 55.511 55.803 0.003 0.000 0.903 269 Q CB 1.841 30.563 28.738 -0.027 0.000 1.263 269 Q HN 0.142 nan 8.270 nan 0.000 0.440 270 Q N 2.274 121.676 119.800 -0.662 0.000 2.152 270 Q HA -0.185 4.125 4.340 -0.050 0.000 0.206 270 Q C 0.266 175.929 176.000 -0.563 0.000 0.985 270 Q CA 1.460 56.523 55.803 -1.234 0.000 0.863 270 Q CB 0.351 28.575 28.738 -0.857 0.000 0.904 270 Q HN 0.496 nan 8.270 nan 0.000 0.422 271 N N -0.034 118.487 118.700 -0.297 0.000 2.279 271 N HA 0.188 4.898 4.740 -0.050 0.000 0.226 271 N C -0.808 174.641 175.510 -0.101 0.000 1.126 271 N CA 0.416 53.365 53.050 -0.167 0.000 0.846 271 N CB 0.523 38.941 38.487 -0.115 0.000 1.050 271 N HN 0.206 nan 8.380 nan 0.000 0.502 272 A N 0.688 123.450 122.820 -0.097 0.000 2.520 272 A HA 0.059 4.349 4.320 -0.050 0.000 0.235 272 A C 0.719 178.302 177.584 -0.002 0.000 1.065 272 A CA 0.055 52.076 52.037 -0.027 0.000 0.764 272 A CB 0.549 19.550 19.000 0.002 0.000 1.002 272 A HN 0.101 nan 8.150 nan 0.000 0.502 273 E N 1.179 121.394 120.200 0.025 0.000 2.349 273 E HA 0.268 4.589 4.350 -0.050 0.000 0.265 273 E C 0.636 177.277 176.600 0.068 0.000 1.064 273 E CA 0.188 56.608 56.400 0.033 0.000 0.886 273 E CB 0.979 30.696 29.700 0.029 0.000 1.036 273 E HN 0.747 nan 8.360 nan 0.000 0.413 274 S N 2.214 117.948 115.700 0.057 0.000 2.573 274 S HA 0.210 4.650 4.470 -0.050 0.000 0.277 274 S C 0.341 174.997 174.600 0.092 0.000 1.346 274 S CA -0.476 57.773 58.200 0.082 0.000 1.034 274 S CB 0.824 64.052 63.200 0.047 0.000 0.879 274 S HN 0.333 nan 8.310 nan 0.000 0.528 275 R N 1.613 122.188 120.500 0.124 0.000 2.738 275 R HA 0.261 4.571 4.340 -0.050 0.000 0.280 275 R C 0.668 176.948 176.300 -0.032 0.000 1.456 275 R CA -0.228 55.896 56.100 0.041 0.000 1.612 275 R CB 0.123 30.444 30.300 0.036 0.000 1.286 275 R HN 0.756 nan 8.270 nan 0.000 0.660 276 R N 0.688 121.182 120.500 -0.010 0.000 2.152 276 R HA -0.133 4.177 4.340 -0.050 0.000 0.232 276 R C 1.372 177.632 176.300 -0.067 0.000 1.117 276 R CA 1.784 57.870 56.100 -0.023 0.000 0.981 276 R CB 0.134 30.430 30.300 -0.006 0.000 0.870 276 R HN 0.433 nan 8.270 nan 0.000 0.451 277 D N 0.360 120.713 120.400 -0.078 0.000 2.178 277 D HA -0.120 4.490 4.640 -0.050 0.000 0.201 277 D C 1.687 177.899 176.300 -0.146 0.000 0.980 277 D CA 0.930 54.873 54.000 -0.094 0.000 0.842 277 D CB -0.239 40.514 40.800 -0.078 0.000 0.948 277 D HN 0.079 nan 8.370 nan 0.000 0.472 278 V N 1.190 120.965 119.914 -0.232 0.000 2.427 278 V HA -0.190 3.900 4.120 -0.050 0.000 0.248 278 V C 2.785 178.720 176.094 -0.265 0.000 1.051 278 V CA 0.973 63.062 62.300 -0.352 0.000 1.048 278 V CB -0.460 30.896 31.823 -0.779 0.000 0.666 278 V HN 0.215 nan 8.190 nan 0.000 0.456 279 L N 0.133 121.242 121.223 -0.191 0.000 2.056 279 L HA -0.107 4.203 4.340 -0.050 0.000 0.207 279 L C 2.781 179.596 176.870 -0.092 0.000 1.078 279 L CA 1.514 56.289 54.840 -0.108 0.000 0.749 279 L CB -0.955 41.078 42.059 -0.045 0.000 0.901 279 L HN 0.351 nan 8.230 nan 0.000 0.433 280 A N -0.183 122.583 122.820 -0.089 0.000 1.902 280 A HA -0.197 4.093 4.320 -0.050 0.000 0.217 280 A C 2.535 180.062 177.584 -0.095 0.000 1.181 280 A CA 2.156 54.144 52.037 -0.081 0.000 0.623 280 A CB -0.629 18.326 19.000 -0.074 0.000 0.818 280 A HN 0.373 nan 8.150 nan 0.000 0.443 281 S N -0.212 115.422 115.700 -0.111 0.000 2.382 281 S HA -0.039 4.401 4.470 -0.050 0.000 0.228 281 S C 2.287 176.821 174.600 -0.110 0.000 1.027 281 S CA 1.176 59.310 58.200 -0.111 0.000 0.991 281 S CB -0.444 62.682 63.200 -0.123 0.000 0.823 281 S HN 0.801 nan 8.310 nan 0.000 0.469 282 A N 1.574 124.324 122.820 -0.117 0.000 1.898 282 A HA 0.138 4.428 4.320 -0.050 0.000 0.216 282 A C 2.363 179.898 177.584 -0.082 0.000 1.181 282 A CA 1.647 53.620 52.037 -0.106 0.000 0.620 282 A CB -1.087 17.851 19.000 -0.103 0.000 0.819 282 A HN 0.510 nan 8.150 nan 0.000 0.442 283 A N -0.297 122.478 122.820 -0.075 0.000 1.933 283 A HA -0.173 4.117 4.320 -0.050 0.000 0.218 283 A C 2.237 179.777 177.584 -0.074 0.000 1.175 283 A CA 1.810 53.811 52.037 -0.059 0.000 0.628 283 A CB -0.477 18.490 19.000 -0.055 0.000 0.814 283 A HN 0.563 nan 8.150 nan 0.000 0.444 284 R N -0.362 120.082 120.500 -0.094 0.000 2.075 284 R HA -0.044 4.266 4.340 -0.050 0.000 0.232 284 R C 1.886 178.135 176.300 -0.084 0.000 1.126 284 R CA 1.597 57.632 56.100 -0.109 0.000 0.963 284 R CB -0.387 29.848 30.300 -0.108 0.000 0.858 284 R HN 0.537 nan 8.270 nan 0.000 0.435 285 I N 0.618 121.144 120.570 -0.074 0.000 2.226 285 I HA -0.292 3.848 4.170 -0.050 0.000 0.245 285 I C 2.037 178.132 176.117 -0.038 0.000 1.100 285 I CA 0.849 62.112 61.300 -0.061 0.000 1.374 285 I CB -0.166 37.789 38.000 -0.075 0.000 1.057 285 I HN 0.230 nan 8.210 nan 0.000 0.413 286 I N 0.912 121.463 120.570 -0.031 0.000 2.179 286 I HA -0.271 3.869 4.170 -0.050 0.000 0.242 286 I C 2.824 178.962 176.117 0.036 0.000 1.088 286 I CA 1.772 63.072 61.300 0.001 0.000 1.357 286 I CB -1.396 36.607 38.000 0.004 0.000 1.051 286 I HN 0.192 nan 8.210 nan 0.000 0.409 287 A N 0.357 123.191 122.820 0.024 0.000 1.902 287 A HA -0.197 4.093 4.320 -0.050 0.000 0.217 287 A C 2.189 179.803 177.584 0.050 0.000 1.181 287 A CA 1.438 53.514 52.037 0.065 0.000 0.623 287 A CB -0.607 18.291 19.000 -0.170 0.000 0.818 287 A HN 0.472 nan 8.150 nan 0.000 0.443 288 E N -0.814 119.378 120.200 -0.012 0.000 2.274 288 E HA -0.048 4.272 4.350 -0.050 0.000 0.194 288 E C 1.765 178.375 176.600 0.016 0.000 0.996 288 E CA 0.518 56.913 56.400 -0.007 0.000 0.840 288 E CB -0.183 29.497 29.700 -0.034 0.000 0.772 288 E HN 0.613 nan 8.360 nan 0.000 0.491 289 G N 0.361 109.174 108.800 0.021 0.000 2.985 289 G HA2 0.075 4.006 3.960 -0.050 0.000 0.209 289 G HA3 0.075 4.006 3.960 -0.050 0.000 0.209 289 G C 0.683 175.605 174.900 0.037 0.000 1.165 289 G CA -0.213 44.900 45.100 0.022 0.000 0.776 289 G HN -0.011 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.261 121.223 0.064 0.000 2.949 290 L HA 0.000 4.310 4.340 -0.050 0.000 0.249 290 L CA 0.000 54.881 54.840 0.068 0.000 0.813 290 L CB 0.000 42.130 42.059 0.119 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502