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 1ym3_1_A DATA FIRST_RESID 4 DATA SEQUENCE TNPVAAWKAL KEGNERFVAG RPQHPSQSXX XXXXXXXXQK PTAVIFGCAD DATA SEQUENCE SRVAAEIIFD QGLGDMFVVR TAGHVIDSAV LGSIEYAVTV LNVPLIVVLG DATA SEQUENCE HDSCGAVNAA LAAINDGTLP GGYVRDVVER VAPSVLLGRR DGLSRVDEFE DATA SEQUENCE QRHVHETVAI LMARSSAISE RIAGGSLAIV GVTYQLDDGR AVLRDHIGNI DATA SEQUENCE GEE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.697 174.700 -0.005 0.000 1.109 4 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 4 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 5 N N -0.349 118.354 118.700 0.004 0.000 2.823 5 N HA 0.534 5.276 4.740 0.003 0.000 0.251 5 N C -2.872 172.653 175.510 0.025 0.000 1.392 5 N CA -1.276 51.779 53.050 0.009 0.000 0.864 5 N CB 0.916 39.409 38.487 0.010 0.000 1.481 5 N HN -0.279 nan 8.380 nan 0.000 0.508 6 P HA -0.076 nan 4.420 nan 0.000 0.220 6 P C 1.097 178.457 177.300 0.099 0.000 1.148 6 P CA 0.569 63.699 63.100 0.051 0.000 0.803 6 P CB 0.242 31.957 31.700 0.026 0.000 0.782 7 V N 0.434 120.397 119.914 0.082 0.000 2.307 7 V HA -0.229 3.893 4.120 0.003 0.000 0.245 7 V C 2.531 178.689 176.094 0.106 0.000 1.045 7 V CA 2.316 64.681 62.300 0.108 0.000 1.024 7 V CB -1.707 30.157 31.823 0.068 0.000 0.651 7 V HN 0.107 nan 8.190 nan 0.000 0.449 8 A N -0.214 122.644 122.820 0.065 0.000 1.930 8 A HA -0.010 4.312 4.320 0.003 0.000 0.217 8 A C 2.394 180.005 177.584 0.043 0.000 1.175 8 A CA 1.833 53.895 52.037 0.041 0.000 0.627 8 A CB -0.674 18.341 19.000 0.025 0.000 0.815 8 A HN 0.545 nan 8.150 nan 0.000 0.443 9 A N -1.097 121.762 122.820 0.065 0.000 1.877 9 A HA -0.182 4.140 4.320 0.003 0.000 0.216 9 A C 2.160 179.807 177.584 0.106 0.000 1.186 9 A CA 1.354 53.429 52.037 0.065 0.000 0.620 9 A CB -0.945 18.095 19.000 0.067 0.000 0.822 9 A HN 0.866 nan 8.150 nan 0.000 0.443 10 W N 1.052 122.335 121.300 -0.028 0.000 2.388 10 W HA -0.152 4.510 4.660 0.003 0.000 0.294 10 W C 2.051 178.571 176.519 0.001 0.000 1.212 10 W CA 1.795 59.126 57.345 -0.023 0.000 1.271 10 W CB -0.121 29.336 29.460 -0.006 0.000 1.126 10 W HN 0.417 nan 8.180 nan 0.000 0.535 11 K N 0.956 121.296 120.400 -0.100 0.000 2.063 11 K HA -0.223 4.099 4.320 0.003 0.000 0.208 11 K C 2.164 178.642 176.600 -0.202 0.000 1.048 11 K CA 2.085 58.257 56.287 -0.191 0.000 0.928 11 K CB -0.536 31.933 32.500 -0.052 0.000 0.713 11 K HN 0.061 nan 8.250 nan 0.000 0.442 12 A N 1.422 124.172 122.820 -0.117 0.000 1.908 12 A HA -0.123 4.199 4.320 0.003 0.000 0.218 12 A C 2.155 179.672 177.584 -0.111 0.000 1.181 12 A CA 1.391 53.380 52.037 -0.080 0.000 0.627 12 A CB -0.519 18.463 19.000 -0.031 0.000 0.818 12 A HN 0.346 nan 8.150 nan 0.000 0.445 13 L N -1.064 120.035 121.223 -0.208 0.000 2.072 13 L HA -0.125 4.216 4.340 0.003 0.000 0.205 13 L C 2.632 179.399 176.870 -0.173 0.000 1.079 13 L CA 1.757 56.471 54.840 -0.210 0.000 0.752 13 L CB -0.520 41.276 42.059 -0.438 0.000 0.906 13 L HN 0.474 nan 8.230 nan 0.000 0.436 14 K N 0.742 120.793 120.400 -0.583 0.000 2.026 14 K HA -0.208 4.114 4.320 0.003 0.000 0.208 14 K C 1.908 178.391 176.600 -0.196 0.000 1.048 14 K CA 1.595 57.564 56.287 -0.530 0.000 0.929 14 K CB 0.061 32.041 32.500 -0.866 0.000 0.713 14 K HN 0.298 nan 8.250 nan 0.000 0.439 15 E N -0.722 119.380 120.200 -0.165 0.000 2.106 15 E HA -0.129 4.223 4.350 0.003 0.000 0.192 15 E C 2.003 178.597 176.600 -0.010 0.000 0.984 15 E CA 0.987 57.345 56.400 -0.069 0.000 0.806 15 E CB -0.139 29.526 29.700 -0.058 0.000 0.750 15 E HN 0.549 nan 8.360 nan 0.000 0.458 16 G N 1.570 110.383 108.800 0.023 0.000 2.418 16 G HA2 -0.315 3.647 3.960 0.003 0.000 0.217 16 G HA3 -0.315 3.647 3.960 0.003 0.000 0.217 16 G C 1.399 176.360 174.900 0.101 0.000 1.158 16 G CA 0.723 45.874 45.100 0.086 0.000 0.771 16 G HN 0.214 nan 8.290 nan 0.000 0.545 17 N N 0.686 119.448 118.700 0.102 0.000 2.244 17 N HA -0.090 4.652 4.740 0.003 0.000 0.183 17 N C 2.061 177.620 175.510 0.083 0.000 1.016 17 N CA 1.140 54.222 53.050 0.052 0.000 0.866 17 N CB -0.101 38.367 38.487 -0.031 0.000 0.980 17 N HN 0.461 nan 8.380 nan 0.000 0.430 18 E N 0.326 120.550 120.200 0.039 0.000 2.118 18 E HA -0.163 4.189 4.350 0.003 0.000 0.195 18 E C 2.168 178.781 176.600 0.021 0.000 0.992 18 E CA 1.026 57.438 56.400 0.020 0.000 0.804 18 E CB 0.034 29.733 29.700 -0.002 0.000 0.741 18 E HN 0.392 nan 8.360 nan 0.000 0.458 19 R N -0.184 120.340 120.500 0.039 0.000 2.073 19 R HA -0.095 4.246 4.340 0.003 0.000 0.229 19 R C 2.278 178.616 176.300 0.063 0.000 1.120 19 R CA 1.092 57.213 56.100 0.034 0.000 0.967 19 R CB -0.387 29.932 30.300 0.032 0.000 0.862 19 R HN 0.165 nan 8.270 nan 0.000 0.436 20 F N 1.524 121.446 119.950 -0.047 0.000 2.069 20 F HA -0.217 4.311 4.527 0.003 0.000 0.298 20 F C 2.018 177.786 175.800 -0.054 0.000 1.113 20 F CA 1.373 59.338 58.000 -0.059 0.000 1.214 20 F CB -0.464 38.477 39.000 -0.098 0.000 0.978 20 F HN -0.292 nan 8.300 nan 0.000 0.474 21 V N 0.617 120.417 119.914 -0.189 0.000 2.407 21 V HA -0.280 3.842 4.120 0.003 0.000 0.248 21 V C 2.697 178.664 176.094 -0.211 0.000 1.055 21 V CA 1.775 63.910 62.300 -0.273 0.000 1.049 21 V CB -1.528 30.244 31.823 -0.084 0.000 0.662 21 V HN 0.518 nan 8.190 nan 0.000 0.455 22 A N -0.585 122.161 122.820 -0.124 0.000 2.119 22 A HA 0.284 4.606 4.320 0.003 0.000 0.217 22 A C 1.957 179.478 177.584 -0.104 0.000 1.153 22 A CA 1.158 53.141 52.037 -0.090 0.000 0.692 22 A CB -0.591 18.379 19.000 -0.051 0.000 0.799 22 A HN 1.335 nan 8.150 nan 0.000 0.458 23 G N -0.354 108.361 108.800 -0.142 0.000 2.182 23 G HA2 -0.240 3.722 3.960 0.003 0.000 0.248 23 G HA3 -0.240 3.722 3.960 0.003 0.000 0.248 23 G C 0.065 174.930 174.900 -0.059 0.000 1.042 23 G CA 0.288 45.316 45.100 -0.121 0.000 0.775 23 G HN 1.213 nan 8.290 nan 0.000 0.501 24 R N -0.598 119.879 120.500 -0.038 0.000 2.655 24 R HA 0.496 4.838 4.340 0.003 0.000 0.261 24 R C -2.780 173.516 176.300 -0.007 0.000 1.624 24 R CA -1.566 54.521 56.100 -0.022 0.000 1.655 24 R CB 1.282 31.566 30.300 -0.027 0.000 1.356 24 R HN 0.241 nan 8.270 nan 0.000 0.684 25 P HA 0.109 nan 4.420 nan 0.000 0.280 25 P C -0.304 176.975 177.300 -0.035 0.000 1.244 25 P CA -0.313 62.803 63.100 0.026 0.000 0.784 25 P CB 1.673 33.421 31.700 0.080 0.000 0.913 26 Q N 0.559 120.292 119.800 -0.110 0.000 2.245 26 Q HA -0.050 4.292 4.340 0.003 0.000 0.201 26 Q C 0.254 176.049 176.000 -0.343 0.000 0.955 26 Q CA 1.007 56.643 55.803 -0.278 0.000 0.870 26 Q CB 0.078 28.542 28.738 -0.458 0.000 0.945 26 Q HN 0.591 nan 8.270 nan 0.000 0.461 27 H N 0.258 119.342 119.070 0.025 0.000 2.355 27 H HA 0.253 4.811 4.556 0.003 0.000 0.232 27 H C -2.395 172.945 175.328 0.021 0.000 1.422 27 H CA -2.292 53.767 56.048 0.020 0.000 1.261 27 H CB 0.282 30.054 29.762 0.017 0.000 1.595 27 H HN 0.144 nan 8.280 nan 0.000 0.529 28 P HA -0.028 nan 4.420 nan 0.000 0.267 28 P C 0.336 177.676 177.300 0.067 0.000 1.209 28 P CA 0.283 63.427 63.100 0.073 0.000 0.763 28 P CB 0.750 32.478 31.700 0.047 0.000 0.816 29 S N 2.055 117.787 115.700 0.053 0.000 3.549 29 S HA -0.244 4.228 4.470 0.003 0.000 0.366 29 S C 0.688 175.310 174.600 0.035 0.000 1.012 29 S CA 1.181 59.403 58.200 0.036 0.000 1.141 29 S CB -2.179 61.038 63.200 0.028 0.000 0.910 29 S HN 0.731 nan 8.310 nan 0.000 0.471 30 Q N -1.439 118.390 119.800 0.048 0.000 2.480 30 Q HA -0.266 4.076 4.340 0.003 0.000 0.265 30 Q C 0.419 176.438 176.000 0.031 0.000 1.072 30 Q CA 0.653 56.470 55.803 0.024 0.000 1.018 30 Q CB -1.708 27.019 28.738 -0.018 0.000 1.433 30 Q HN 1.011 nan 8.270 nan 0.000 0.513 43 K N 1.716 122.118 120.400 0.003 0.000 2.561 43 K HA 0.201 4.523 4.320 0.003 0.000 0.280 43 K C -2.325 174.277 176.600 0.005 0.000 0.975 43 K CA -0.525 55.763 56.287 0.001 0.000 1.024 43 K CB -0.202 32.285 32.500 -0.021 0.000 0.883 43 K HN 0.258 nan 8.250 nan 0.000 0.496 44 P HA 0.116 nan 4.420 nan 0.000 0.275 44 P C -0.011 177.292 177.300 0.004 0.000 1.228 44 P CA -0.292 62.828 63.100 0.033 0.000 0.786 44 P CB 0.971 32.730 31.700 0.097 0.000 0.927 45 T N 0.083 114.641 114.554 0.007 0.000 2.896 45 T HA 0.222 4.574 4.350 0.003 0.000 0.263 45 T C 0.696 175.397 174.700 0.001 0.000 1.050 45 T CA 1.228 63.327 62.100 -0.002 0.000 1.140 45 T CB -0.020 68.844 68.868 -0.006 0.000 0.877 45 T HN 0.633 nan 8.240 nan 0.000 0.457 46 A N 0.241 123.069 122.820 0.013 0.000 2.572 46 A HA 0.662 4.984 4.320 0.003 0.000 0.295 46 A C -1.161 176.467 177.584 0.073 0.000 1.072 46 A CA -0.654 51.395 52.037 0.020 0.000 0.691 46 A CB 1.372 20.368 19.000 -0.007 0.000 1.291 46 A HN 0.047 nan 8.150 nan 0.000 0.404 47 V N 2.815 122.778 119.914 0.082 0.000 2.461 47 V HA 0.325 4.447 4.120 0.003 0.000 0.275 47 V C -0.424 175.771 176.094 0.168 0.000 1.047 47 V CA -0.303 62.105 62.300 0.180 0.000 0.955 47 V CB 1.013 32.921 31.823 0.141 0.000 0.988 47 V HN 0.598 nan 8.190 nan 0.000 0.471 48 I N 5.713 126.405 120.570 0.204 0.000 2.339 48 I HA 0.339 4.511 4.170 0.003 0.000 0.290 48 I C -0.471 175.835 176.117 0.314 0.000 0.994 48 I CA -0.711 60.715 61.300 0.210 0.000 1.191 48 I CB 1.184 39.284 38.000 0.166 0.000 1.343 48 I HN 0.483 nan 8.210 nan 0.000 0.458 49 F N 6.490 126.532 119.950 0.154 0.000 2.313 49 F HA 0.745 5.274 4.527 0.003 0.000 0.369 49 F C 0.345 176.280 175.800 0.225 0.000 1.109 49 F CA -1.042 57.058 58.000 0.167 0.000 1.132 49 F CB 0.715 39.822 39.000 0.180 0.000 1.291 49 F HN 0.467 nan 8.300 nan 0.000 0.496 50 G N 3.572 112.443 108.800 0.117 0.000 2.667 50 G HA2 0.453 4.415 3.960 0.003 0.000 0.310 50 G HA3 0.453 4.415 3.960 0.003 0.000 0.310 50 G C -1.383 173.184 174.900 -0.555 0.000 1.259 50 G CA -0.699 44.325 45.100 -0.126 0.000 1.019 50 G HN 0.738 nan 8.290 nan 0.000 0.496 51 C N 0.109 119.085 119.300 -0.540 0.000 2.350 51 C HA 0.620 5.082 4.460 0.003 0.000 0.348 51 C C 1.941 176.777 174.990 -0.256 0.000 1.260 51 C CA 0.188 58.906 59.018 -0.499 0.000 1.966 51 C CB 0.478 28.040 27.740 -0.296 0.000 2.380 51 C HN 0.929 nan 8.230 nan 0.000 0.535 52 A N 3.024 125.749 122.820 -0.158 0.000 2.015 52 A HA -0.093 4.229 4.320 0.003 0.000 0.219 52 A C 1.507 179.049 177.584 -0.070 0.000 1.163 52 A CA 1.999 53.986 52.037 -0.085 0.000 0.646 52 A CB -0.401 18.575 19.000 -0.040 0.000 0.806 52 A HN 1.004 nan 8.150 nan 0.000 0.448 53 D N -0.865 119.500 120.400 -0.059 0.000 2.325 53 D HA 0.126 4.768 4.640 0.003 0.000 0.225 53 D C 0.709 176.982 176.300 -0.044 0.000 1.096 53 D CA 0.446 54.444 54.000 -0.003 0.000 0.844 53 D CB -0.569 40.274 40.800 0.072 0.000 0.925 53 D HN 0.167 nan 8.370 nan 0.000 0.513 54 S N 0.071 115.588 115.700 -0.306 0.000 2.563 54 S HA 0.036 4.508 4.470 0.003 0.000 0.284 54 S C 1.034 175.592 174.600 -0.071 0.000 1.331 54 S CA -0.343 57.619 58.200 -0.398 0.000 1.047 54 S CB 0.794 63.769 63.200 -0.377 0.000 0.859 54 S HN 0.291 nan 8.310 nan 0.000 0.514 55 R N 1.770 122.293 120.500 0.039 0.000 2.312 55 R HA 0.325 4.667 4.340 0.003 0.000 0.205 55 R C -0.254 176.079 176.300 0.055 0.000 0.904 55 R CA 0.079 56.219 56.100 0.067 0.000 1.052 55 R CB 0.626 30.992 30.300 0.110 0.000 1.014 55 R HN 0.410 nan 8.270 nan 0.000 0.503 56 V N 0.325 120.269 119.914 0.050 0.000 2.808 56 V HA 0.600 4.722 4.120 0.003 0.000 0.308 56 V C -1.212 174.846 176.094 -0.059 0.000 1.099 56 V CA -1.037 61.261 62.300 -0.003 0.000 0.920 56 V CB 1.839 33.658 31.823 -0.007 0.000 1.014 56 V HN 0.163 nan 8.190 nan 0.000 0.425 57 A N 4.617 127.391 122.820 -0.076 0.000 2.477 57 A HA 0.599 4.921 4.320 0.003 0.000 0.246 57 A C 1.516 179.024 177.584 -0.126 0.000 1.078 57 A CA 0.534 52.526 52.037 -0.075 0.000 0.770 57 A CB 0.737 19.703 19.000 -0.057 0.000 1.011 57 A HN 1.992 nan 8.150 nan 0.000 0.494 58 A N 2.160 124.946 122.820 -0.056 0.000 1.978 58 A HA -0.142 4.180 4.320 0.003 0.000 0.220 58 A C 1.675 179.279 177.584 0.033 0.000 1.170 58 A CA 2.110 54.151 52.037 0.007 0.000 0.636 58 A CB -0.499 18.603 19.000 0.170 0.000 0.810 58 A HN 0.889 nan 8.150 nan 0.000 0.448 59 E N -0.029 120.170 120.200 -0.001 0.000 2.153 59 E HA -0.127 4.225 4.350 0.003 0.000 0.194 59 E C 1.690 178.249 176.600 -0.069 0.000 0.988 59 E CA 1.234 57.633 56.400 -0.001 0.000 0.811 59 E CB -0.331 29.361 29.700 -0.013 0.000 0.746 59 E HN 0.758 nan 8.360 nan 0.000 0.466 60 I N 0.160 120.623 120.570 -0.178 0.000 2.233 60 I HA -0.191 3.981 4.170 0.003 0.000 0.243 60 I C 1.770 177.443 176.117 -0.739 0.000 1.093 60 I CA 0.454 61.563 61.300 -0.318 0.000 1.380 60 I CB -0.151 37.677 38.000 -0.286 0.000 1.067 60 I HN 0.104 nan 8.210 nan 0.000 0.413 61 I N 0.505 120.533 120.570 -0.902 0.000 2.264 61 I HA -0.272 3.900 4.170 0.003 0.000 0.248 61 I C 1.908 177.463 176.117 -0.937 0.000 1.111 61 I CA 2.097 62.610 61.300 -1.312 0.000 1.382 61 I CB -1.013 36.291 38.000 -1.160 0.000 1.060 61 I HN 0.159 nan 8.210 nan 0.000 0.418 62 F N 0.036 119.804 119.950 -0.304 0.000 2.653 62 F HA 0.171 4.699 4.527 0.002 0.000 0.304 62 F C 0.592 176.352 175.800 -0.067 0.000 1.092 62 F CA -0.778 57.141 58.000 -0.135 0.000 1.279 62 F CB -0.446 38.502 39.000 -0.087 0.000 1.044 62 F HN 0.009 nan 8.300 nan 0.000 0.564 63 D N 1.758 122.183 120.400 0.040 0.000 2.802 63 D HA -0.198 4.444 4.640 0.003 0.000 0.229 63 D C -0.297 176.129 176.300 0.210 0.000 1.203 63 D CA 0.507 54.575 54.000 0.114 0.000 0.712 63 D CB -0.315 40.563 40.800 0.130 0.000 0.973 63 D HN 0.173 nan 8.370 nan 0.000 0.407 64 Q N -0.027 119.849 119.800 0.127 0.000 2.297 64 Q HA 0.705 5.047 4.340 0.003 0.000 0.268 64 Q C 0.915 176.813 176.000 -0.169 0.000 1.045 64 Q CA -0.261 55.556 55.803 0.024 0.000 0.861 64 Q CB 1.673 30.418 28.738 0.011 0.000 1.344 64 Q HN 0.318 nan 8.270 nan 0.000 0.452 65 G N 0.186 108.680 108.800 -0.511 0.000 2.574 65 G HA2 0.496 4.458 3.960 0.003 0.000 0.248 65 G HA3 0.496 4.458 3.960 0.003 0.000 0.248 65 G C -0.453 174.323 174.900 -0.207 0.000 1.422 65 G CA -0.731 44.064 45.100 -0.508 0.000 1.051 65 G HN 0.422 nan 8.290 nan 0.000 0.560 66 L N 0.765 121.900 121.223 -0.146 0.000 2.360 66 L HA 0.396 4.738 4.340 0.003 0.000 0.276 66 L C 1.482 178.321 176.870 -0.051 0.000 1.121 66 L CA 1.012 55.809 54.840 -0.071 0.000 0.845 66 L CB 0.855 42.887 42.059 -0.044 0.000 1.143 66 L HN 1.001 nan 8.230 nan 0.000 0.452 67 G N 1.843 110.628 108.800 -0.025 0.000 2.176 67 G HA2 -0.261 3.701 3.960 0.003 0.000 0.253 67 G HA3 -0.261 3.701 3.960 0.003 0.000 0.253 67 G C 0.651 175.557 174.900 0.010 0.000 0.979 67 G CA 0.193 45.295 45.100 0.003 0.000 0.641 67 G HN 0.681 nan 8.290 nan 0.000 0.530 68 D N 0.064 120.454 120.400 -0.017 0.000 2.224 68 D HA 0.081 4.723 4.640 0.003 0.000 0.205 68 D C 1.463 177.775 176.300 0.020 0.000 0.965 68 D CA 0.985 54.977 54.000 -0.014 0.000 0.852 68 D CB 0.062 40.832 40.800 -0.051 0.000 0.947 68 D HN 0.501 nan 8.370 nan 0.000 0.494 69 M N -0.060 119.564 119.600 0.039 0.000 2.393 69 M HA 0.279 4.760 4.480 0.003 0.000 0.316 69 M C -1.004 175.380 176.300 0.140 0.000 1.087 69 M CA -0.837 54.508 55.300 0.075 0.000 0.937 69 M CB 2.932 35.561 32.600 0.047 0.000 1.668 69 M HN -0.241 nan 8.290 nan 0.000 0.438 70 F N 3.635 123.595 119.950 0.017 0.000 2.385 70 F HA 0.605 5.133 4.527 0.003 0.000 0.360 70 F C -1.133 174.694 175.800 0.046 0.000 1.122 70 F CA -0.642 57.379 58.000 0.034 0.000 1.090 70 F CB 0.774 39.799 39.000 0.042 0.000 1.150 70 F HN 0.224 nan 8.300 nan 0.000 0.472 71 V N 7.333 127.154 119.914 -0.155 0.000 2.378 71 V HA 0.400 4.522 4.120 0.003 0.000 0.288 71 V C -0.543 175.478 176.094 -0.120 0.000 1.016 71 V CA -0.823 61.449 62.300 -0.046 0.000 0.840 71 V CB 1.286 33.093 31.823 -0.027 0.000 0.994 71 V HN 0.551 nan 8.190 nan 0.000 0.431 72 V N 6.047 125.991 119.914 0.050 0.000 2.435 72 V HA 0.624 4.746 4.120 0.003 0.000 0.290 72 V C 0.053 176.297 176.094 0.250 0.000 1.030 72 V CA -0.641 61.710 62.300 0.085 0.000 0.881 72 V CB 1.763 33.629 31.823 0.071 0.000 0.983 72 V HN 0.830 nan 8.190 nan 0.000 0.445 73 R N 2.237 122.839 120.500 0.171 0.000 2.533 73 R HA 0.694 5.036 4.340 0.003 0.000 0.288 73 R C -0.784 175.584 176.300 0.114 0.000 1.039 73 R CA -0.437 55.736 56.100 0.123 0.000 0.909 73 R CB 2.502 32.809 30.300 0.013 0.000 1.195 73 R HN 0.941 nan 8.270 nan 0.000 0.438 74 T N -1.349 113.261 114.554 0.093 0.000 2.883 74 T HA 0.645 4.997 4.350 0.003 0.000 0.296 74 T C -0.328 174.355 174.700 -0.028 0.000 1.117 74 T CA -0.920 61.223 62.100 0.072 0.000 1.006 74 T CB 1.810 70.791 68.868 0.189 0.000 1.191 74 T HN 0.539 nan 8.240 nan 0.000 0.508 75 A N 0.308 123.133 122.820 0.008 0.000 2.491 75 A HA 0.549 4.870 4.320 0.003 0.000 0.261 75 A C 1.623 179.220 177.584 0.021 0.000 1.101 75 A CA 0.353 52.391 52.037 0.002 0.000 0.772 75 A CB -1.500 17.513 19.000 0.023 0.000 1.043 75 A HN 2.474 nan 8.150 nan 0.000 0.501 76 G N 2.551 111.360 108.800 0.015 0.000 2.179 76 G HA2 -0.239 3.723 3.960 0.003 0.000 0.257 76 G HA3 -0.239 3.723 3.960 0.003 0.000 0.257 76 G C 0.349 175.414 174.900 0.275 0.000 1.010 76 G CA 0.913 46.084 45.100 0.118 0.000 0.736 76 G HN 2.071 nan 8.290 nan 0.000 0.513 77 H N -3.319 115.738 119.070 -0.021 0.000 2.861 77 H HA -0.192 4.367 4.556 0.004 0.000 0.289 77 H C 1.305 176.738 175.328 0.174 0.000 1.176 77 H CA 1.324 57.217 56.048 -0.258 0.000 1.146 77 H CB -2.341 27.159 29.762 -0.438 0.000 1.330 77 H HN 1.598 nan 8.280 nan 0.000 0.379 78 V N -1.325 118.776 119.914 0.312 0.000 2.740 78 V HA 0.303 4.425 4.120 0.003 0.000 0.303 78 V C 1.011 177.318 176.094 0.354 0.000 1.054 78 V CA -0.248 62.237 62.300 0.309 0.000 1.106 78 V CB 1.286 33.227 31.823 0.195 0.000 0.957 78 V HN 0.295 nan 8.190 nan 0.000 0.486 79 I N 4.535 125.265 120.570 0.266 0.000 2.406 79 I HA 0.573 4.745 4.170 0.003 0.000 0.290 79 I C -0.524 175.656 176.117 0.105 0.000 0.999 79 I CA -0.363 61.043 61.300 0.177 0.000 1.124 79 I CB 1.705 39.795 38.000 0.150 0.000 1.289 79 I HN 1.018 nan 8.210 nan 0.000 0.441 80 D N 2.642 123.081 120.400 0.065 0.000 2.758 80 D HA 0.322 4.964 4.640 0.003 0.000 0.279 80 D C 0.514 176.824 176.300 0.015 0.000 1.111 80 D CA -0.678 53.349 54.000 0.045 0.000 1.109 80 D CB 0.673 41.503 40.800 0.051 0.000 1.428 80 D HN 0.191 nan 8.370 nan 0.000 0.586 81 S N -0.933 114.775 115.700 0.013 0.000 2.383 81 S HA -0.111 4.361 4.470 0.003 0.000 0.229 81 S C 1.867 176.461 174.600 -0.009 0.000 1.030 81 S CA 1.492 59.693 58.200 0.002 0.000 1.002 81 S CB -0.624 62.579 63.200 0.005 0.000 0.829 81 S HN 0.612 nan 8.310 nan 0.000 0.467 82 A N 0.855 123.668 122.820 -0.012 0.000 1.929 82 A HA 0.027 4.349 4.320 0.003 0.000 0.216 82 A C 2.301 179.866 177.584 -0.032 0.000 1.176 82 A CA 1.130 53.154 52.037 -0.022 0.000 0.628 82 A CB -0.700 18.285 19.000 -0.026 0.000 0.816 82 A HN 0.340 nan 8.150 nan 0.000 0.444 83 V N -0.189 119.701 119.914 -0.040 0.000 2.261 83 V HA -0.236 3.886 4.120 0.003 0.000 0.246 83 V C 2.472 178.486 176.094 -0.134 0.000 1.047 83 V CA 1.966 64.207 62.300 -0.098 0.000 1.015 83 V CB -0.850 30.916 31.823 -0.096 0.000 0.642 83 V HN 0.542 nan 8.190 nan 0.000 0.446 84 L N 1.406 122.572 121.223 -0.094 0.000 2.017 84 L HA -0.052 4.289 4.340 0.003 0.000 0.208 84 L C 2.406 179.253 176.870 -0.039 0.000 1.073 84 L CA 2.433 57.224 54.840 -0.080 0.000 0.745 84 L CB -1.427 40.604 42.059 -0.046 0.000 0.894 84 L HN 0.307 nan 8.230 nan 0.000 0.432 85 G N -1.988 106.803 108.800 -0.014 0.000 2.432 85 G HA2 -0.248 3.714 3.960 0.003 0.000 0.219 85 G HA3 -0.248 3.714 3.960 0.003 0.000 0.219 85 G C 1.610 176.548 174.900 0.063 0.000 1.135 85 G CA 0.936 46.048 45.100 0.019 0.000 0.767 85 G HN 0.477 nan 8.290 nan 0.000 0.550 86 S N 0.500 116.234 115.700 0.056 0.000 2.356 86 S HA -0.067 4.405 4.470 0.003 0.000 0.223 86 S C 2.272 177.022 174.600 0.250 0.000 1.032 86 S CA 1.058 59.361 58.200 0.172 0.000 1.005 86 S CB -0.224 63.048 63.200 0.121 0.000 0.867 86 S HN 0.408 nan 8.310 nan 0.000 0.449 87 I N 1.187 121.811 120.570 0.090 0.000 2.252 87 I HA -0.154 4.018 4.170 0.003 0.000 0.245 87 I C 2.645 178.738 176.117 -0.040 0.000 1.102 87 I CA 1.170 62.483 61.300 0.022 0.000 1.385 87 I CB -0.323 37.631 38.000 -0.076 0.000 1.064 87 I HN 0.322 nan 8.210 nan 0.000 0.414 88 E N 0.427 120.619 120.200 -0.013 0.000 2.110 88 E HA -0.283 4.069 4.350 0.003 0.000 0.193 88 E C 2.186 178.769 176.600 -0.028 0.000 0.988 88 E CA 1.216 57.601 56.400 -0.025 0.000 0.804 88 E CB -0.132 29.565 29.700 -0.005 0.000 0.745 88 E HN 0.510 nan 8.360 nan 0.000 0.458 89 Y N 0.545 120.784 120.300 -0.102 0.000 2.165 89 Y HA -0.246 4.306 4.550 0.003 0.000 0.286 89 Y C 1.997 177.741 175.900 -0.259 0.000 1.155 89 Y CA 1.823 59.850 58.100 -0.121 0.000 1.164 89 Y CB -0.445 37.994 38.460 -0.035 0.000 0.978 89 Y HN 0.086 nan 8.280 nan 0.000 0.513 90 A N -0.657 121.885 122.820 -0.463 0.000 1.933 90 A HA -0.131 4.191 4.320 0.003 0.000 0.218 90 A C 2.313 179.612 177.584 -0.475 0.000 1.175 90 A CA 1.941 53.495 52.037 -0.804 0.000 0.628 90 A CB -1.238 17.038 19.000 -1.207 0.000 0.814 90 A HN 0.371 nan 8.150 nan 0.000 0.444 91 V N 0.158 119.886 119.914 -0.309 0.000 2.379 91 V HA -0.172 3.950 4.120 0.003 0.000 0.245 91 V C 2.971 178.950 176.094 -0.193 0.000 1.044 91 V CA 2.393 64.570 62.300 -0.205 0.000 1.036 91 V CB -0.866 30.878 31.823 -0.133 0.000 0.664 91 V HN 0.845 nan 8.190 nan 0.000 0.453 92 T N -3.055 111.381 114.554 -0.197 0.000 2.976 92 T HA -0.002 4.349 4.350 0.003 0.000 0.257 92 T C 1.710 176.287 174.700 -0.205 0.000 1.051 92 T CA 1.297 63.301 62.100 -0.159 0.000 1.141 92 T CB 0.118 68.922 68.868 -0.106 0.000 0.881 92 T HN 0.188 nan 8.240 nan 0.000 0.461 93 V N 1.173 120.884 119.914 -0.338 0.000 2.426 93 V HA 0.283 4.404 4.120 0.003 0.000 0.242 93 V C 2.443 178.314 176.094 -0.372 0.000 1.036 93 V CA 0.902 62.967 62.300 -0.390 0.000 1.044 93 V CB -0.430 31.013 31.823 -0.633 0.000 0.688 93 V HN 0.391 nan 8.190 nan 0.000 0.462 94 L N 0.073 121.018 121.223 -0.463 0.000 2.592 94 L HA 0.245 4.587 4.340 0.003 0.000 0.227 94 L C 0.658 177.397 176.870 -0.220 0.000 1.127 94 L CA 0.114 54.759 54.840 -0.326 0.000 0.884 94 L CB -0.314 41.525 42.059 -0.368 0.000 1.065 94 L HN 0.402 nan 8.230 nan 0.000 0.457 95 N N -0.055 118.519 118.700 -0.210 0.000 2.725 95 N HA -0.148 4.594 4.740 0.003 0.000 0.249 95 N C -0.117 175.318 175.510 -0.126 0.000 1.103 95 N CA 0.377 53.340 53.050 -0.144 0.000 0.707 95 N CB -1.599 36.826 38.487 -0.105 0.000 1.043 95 N HN 0.048 nan 8.380 nan 0.000 0.553 96 V N 1.790 121.607 119.914 -0.160 0.000 2.585 96 V HA 0.049 4.171 4.120 0.003 0.000 0.296 96 V C -0.650 175.394 176.094 -0.084 0.000 1.035 96 V CA -0.419 61.808 62.300 -0.121 0.000 1.084 96 V CB 1.159 32.887 31.823 -0.158 0.000 0.953 96 V HN 0.121 nan 8.190 nan 0.000 0.483 97 P HA 0.198 nan 4.420 nan 0.000 0.261 97 P C -0.417 176.875 177.300 -0.014 0.000 1.268 97 P CA 0.153 63.235 63.100 -0.030 0.000 0.833 97 P CB 0.555 32.247 31.700 -0.014 0.000 1.231 98 L N -0.012 121.205 121.223 -0.010 0.000 2.526 98 L HA 0.481 4.823 4.340 0.003 0.000 0.263 98 L C -1.441 175.435 176.870 0.010 0.000 0.943 98 L CA -0.957 53.888 54.840 0.008 0.000 0.859 98 L CB 2.049 44.135 42.059 0.044 0.000 1.313 98 L HN -0.286 nan 8.230 nan 0.000 0.406 99 I N 5.134 125.712 120.570 0.013 0.000 2.377 99 I HA 0.550 4.721 4.170 0.003 0.000 0.293 99 I C -0.766 175.384 176.117 0.054 0.000 0.987 99 I CA -0.933 60.392 61.300 0.043 0.000 1.185 99 I CB 1.950 39.974 38.000 0.040 0.000 1.341 99 I HN 0.255 nan 8.210 nan 0.000 0.455 100 V N 7.095 127.066 119.914 0.094 0.000 2.350 100 V HA 0.262 4.384 4.120 0.003 0.000 0.285 100 V C -0.000 176.203 176.094 0.182 0.000 1.014 100 V CA -0.745 61.619 62.300 0.107 0.000 0.831 100 V CB 1.695 33.571 31.823 0.088 0.000 1.000 100 V HN 0.384 nan 8.190 nan 0.000 0.433 101 V N 6.643 126.650 119.914 0.156 0.000 2.389 101 V HA 0.283 4.405 4.120 0.003 0.000 0.264 101 V C -0.107 176.067 176.094 0.132 0.000 1.049 101 V CA -0.213 62.181 62.300 0.156 0.000 0.932 101 V CB 1.175 33.034 31.823 0.059 0.000 1.011 101 V HN 0.622 nan 8.190 nan 0.000 0.475 102 L N 6.285 127.651 121.223 0.237 0.000 2.294 102 L HA 0.833 5.175 4.340 0.003 0.000 0.283 102 L C 0.485 177.567 176.870 0.353 0.000 1.015 102 L CA 0.371 55.404 54.840 0.322 0.000 0.831 102 L CB 0.965 43.261 42.059 0.395 0.000 1.217 102 L HN 0.618 nan 8.230 nan 0.000 0.420 103 G N 2.904 111.845 108.800 0.235 0.000 2.511 103 G HA2 0.616 4.578 3.960 0.003 0.000 0.316 103 G HA3 0.616 4.578 3.960 0.003 0.000 0.316 103 G C -1.302 173.687 174.900 0.147 0.000 1.210 103 G CA -0.315 44.921 45.100 0.226 0.000 0.969 103 G HN 0.942 nan 8.290 nan 0.000 0.492 104 H N -1.997 116.979 119.070 -0.158 0.000 3.037 104 H HA 0.494 5.052 4.556 0.003 0.000 0.355 104 H C -1.012 174.153 175.328 -0.271 0.000 1.263 104 H CA -1.082 54.665 56.048 -0.500 0.000 1.129 104 H CB 1.569 31.008 29.762 -0.537 0.000 1.861 104 H HN 0.521 nan 8.280 nan 0.000 0.546 105 D N 0.907 121.060 120.400 -0.412 0.000 2.362 105 D HA 0.034 4.675 4.640 0.003 0.000 0.242 105 D C -0.231 175.848 176.300 -0.369 0.000 1.132 105 D CA 0.284 54.099 54.000 -0.308 0.000 0.907 105 D CB 1.051 41.753 40.800 -0.162 0.000 1.195 105 D HN 0.751 nan 8.370 nan 0.000 0.429 106 S N -0.293 115.263 115.700 -0.240 0.000 3.631 106 S HA -0.206 4.266 4.470 0.003 0.000 0.366 106 S C 0.349 174.810 174.600 -0.232 0.000 0.993 106 S CA 0.313 58.413 58.200 -0.167 0.000 1.167 106 S CB -1.993 61.158 63.200 -0.082 0.000 0.909 106 S HN 0.750 nan 8.310 nan 0.000 0.478 107 C N 1.719 120.808 119.300 -0.353 0.000 2.624 107 C HA 0.477 4.939 4.460 0.003 0.000 0.397 107 C C 2.088 177.041 174.990 -0.062 0.000 1.331 107 C CA 0.160 59.006 59.018 -0.286 0.000 1.716 107 C CB -0.626 26.973 27.740 -0.235 0.000 2.452 107 C HN 0.800 nan 8.230 nan 0.000 0.586 108 G N 4.145 112.952 108.800 0.012 0.000 2.408 108 G HA2 -0.041 3.921 3.960 0.003 0.000 0.217 108 G HA3 -0.041 3.921 3.960 0.003 0.000 0.217 108 G C 1.661 176.566 174.900 0.010 0.000 1.150 108 G CA 0.876 45.985 45.100 0.015 0.000 0.776 108 G HN 1.039 nan 8.290 nan 0.000 0.542 109 A N 0.265 123.101 122.820 0.026 0.000 1.902 109 A HA 0.063 4.385 4.320 0.003 0.000 0.217 109 A C 2.583 180.146 177.584 -0.035 0.000 1.181 109 A CA 1.775 53.815 52.037 0.005 0.000 0.623 109 A CB -0.604 18.410 19.000 0.024 0.000 0.818 109 A HN 0.243 nan 8.150 nan 0.000 0.443 110 V N 0.938 120.830 119.914 -0.036 0.000 2.343 110 V HA -0.264 3.857 4.120 0.003 0.000 0.247 110 V C 2.411 178.464 176.094 -0.068 0.000 1.051 110 V CA 2.091 64.347 62.300 -0.074 0.000 1.036 110 V CB -0.953 30.851 31.823 -0.032 0.000 0.654 110 V HN 0.725 nan 8.190 nan 0.000 0.451 111 N N 0.145 118.825 118.700 -0.034 0.000 2.166 111 N HA -0.170 4.572 4.740 0.003 0.000 0.186 111 N C 1.872 177.357 175.510 -0.041 0.000 1.019 111 N CA 1.410 54.444 53.050 -0.026 0.000 0.856 111 N CB 0.026 38.507 38.487 -0.009 0.000 0.993 111 N HN 0.482 nan 8.380 nan 0.000 0.426 112 A N 0.899 123.696 122.820 -0.038 0.000 1.930 112 A HA 0.030 4.352 4.320 0.003 0.000 0.217 112 A C 2.339 179.888 177.584 -0.059 0.000 1.175 112 A CA 1.588 53.602 52.037 -0.038 0.000 0.627 112 A CB -0.712 18.274 19.000 -0.023 0.000 0.815 112 A HN 0.429 nan 8.150 nan 0.000 0.443 113 A N -0.585 122.184 122.820 -0.085 0.000 1.933 113 A HA -0.013 4.309 4.320 0.003 0.000 0.218 113 A C 2.099 179.597 177.584 -0.143 0.000 1.175 113 A CA 1.681 53.648 52.037 -0.116 0.000 0.628 113 A CB -0.555 18.350 19.000 -0.157 0.000 0.814 113 A HN 0.591 nan 8.150 nan 0.000 0.444 114 L N -0.230 120.896 121.223 -0.163 0.000 2.046 114 L HA -0.039 4.303 4.340 0.003 0.000 0.208 114 L C 2.691 179.497 176.870 -0.106 0.000 1.077 114 L CA 2.058 56.788 54.840 -0.184 0.000 0.747 114 L CB -0.850 41.108 42.059 -0.169 0.000 0.896 114 L HN 0.348 nan 8.230 nan 0.000 0.432 115 A N -0.554 122.223 122.820 -0.071 0.000 1.908 115 A HA -0.137 4.185 4.320 0.003 0.000 0.218 115 A C 2.436 179.992 177.584 -0.047 0.000 1.181 115 A CA 1.879 53.888 52.037 -0.046 0.000 0.627 115 A CB -1.142 17.838 19.000 -0.032 0.000 0.818 115 A HN 0.547 nan 8.150 nan 0.000 0.445 116 A N -0.394 122.394 122.820 -0.054 0.000 1.969 116 A HA -0.018 4.304 4.320 0.003 0.000 0.218 116 A C 2.101 179.655 177.584 -0.051 0.000 1.169 116 A CA 1.403 53.411 52.037 -0.047 0.000 0.635 116 A CB -0.537 18.435 19.000 -0.047 0.000 0.810 116 A HN 0.498 nan 8.150 nan 0.000 0.445 117 I N -0.247 120.281 120.570 -0.069 0.000 2.202 117 I HA -0.267 3.905 4.170 0.003 0.000 0.242 117 I C 2.388 178.475 176.117 -0.051 0.000 1.091 117 I CA 1.619 62.878 61.300 -0.069 0.000 1.368 117 I CB -0.428 37.509 38.000 -0.105 0.000 1.058 117 I HN 0.535 nan 8.210 nan 0.000 0.410 118 N N 1.039 119.710 118.700 -0.049 0.000 2.060 118 N HA -0.258 4.484 4.740 0.003 0.000 0.195 118 N C 1.306 176.802 175.510 -0.024 0.000 1.028 118 N CA 2.022 55.053 53.050 -0.031 0.000 0.861 118 N CB -0.006 38.465 38.487 -0.027 0.000 1.029 118 N HN 0.240 nan 8.380 nan 0.000 0.428 119 D N -1.299 119.086 120.400 -0.026 0.000 2.349 119 D HA 0.115 4.757 4.640 0.003 0.000 0.215 119 D C 1.221 177.509 176.300 -0.020 0.000 1.016 119 D CA 0.928 54.916 54.000 -0.020 0.000 0.870 119 D CB -0.250 40.538 40.800 -0.020 0.000 0.917 119 D HN 0.487 nan 8.370 nan 0.000 0.524 120 G N 0.659 109.444 108.800 -0.024 0.000 2.168 120 G HA2 -0.264 3.698 3.960 0.003 0.000 0.257 120 G HA3 -0.264 3.698 3.960 0.003 0.000 0.257 120 G C 0.383 175.270 174.900 -0.022 0.000 0.997 120 G CA 0.861 45.947 45.100 -0.022 0.000 0.708 120 G HN 0.365 nan 8.290 nan 0.000 0.520 121 T N -0.365 114.175 114.554 -0.023 0.000 2.894 121 T HA 0.610 4.962 4.350 0.003 0.000 0.309 121 T C -0.024 174.661 174.700 -0.025 0.000 1.208 121 T CA -0.666 61.421 62.100 -0.022 0.000 1.016 121 T CB 1.973 70.830 68.868 -0.019 0.000 1.192 121 T HN 0.337 nan 8.240 nan 0.000 0.491 122 L N 3.431 124.639 121.223 -0.025 0.000 2.379 122 L HA 0.517 4.859 4.340 0.003 0.000 0.269 122 L C -1.483 175.372 176.870 -0.024 0.000 1.084 122 L CA -1.855 52.969 54.840 -0.026 0.000 0.802 122 L CB 0.672 42.716 42.059 -0.026 0.000 1.175 122 L HN 0.467 nan 8.230 nan 0.000 0.448 123 P HA 0.164 nan 4.420 nan 0.000 0.274 123 P C -0.282 177.003 177.300 -0.025 0.000 1.260 123 P CA -0.346 62.743 63.100 -0.019 0.000 0.793 123 P CB 0.527 32.221 31.700 -0.011 0.000 1.048 124 G N -2.095 106.690 108.800 -0.024 0.000 2.537 124 G HA2 0.512 4.473 3.960 0.003 0.000 0.297 124 G HA3 0.512 4.473 3.960 0.003 0.000 0.297 124 G C 0.352 175.224 174.900 -0.046 0.000 1.310 124 G CA -0.116 44.961 45.100 -0.038 0.000 1.027 124 G HN 0.803 nan 8.290 nan 0.000 0.505 125 G N -0.745 108.006 108.800 -0.082 0.000 2.594 125 G HA2 -0.332 3.630 3.960 0.003 0.000 0.297 125 G HA3 -0.332 3.630 3.960 0.003 0.000 0.297 125 G C 0.716 175.495 174.900 -0.202 0.000 1.273 125 G CA 1.072 46.098 45.100 -0.122 0.000 0.974 125 G HN 0.741 nan 8.290 nan 0.000 0.552 126 Y N 0.260 120.562 120.300 0.003 0.000 2.546 126 Y HA 0.203 4.755 4.550 0.003 0.000 0.287 126 Y C 2.878 178.782 175.900 0.007 0.000 1.158 126 Y CA 0.941 59.045 58.100 0.006 0.000 1.307 126 Y CB 0.051 38.515 38.460 0.007 0.000 1.036 126 Y HN 0.267 nan 8.280 nan 0.000 0.532 127 V N 0.116 120.089 119.914 0.099 0.000 2.490 127 V HA -0.310 3.812 4.120 0.003 0.000 0.250 127 V C 2.515 178.628 176.094 0.030 0.000 1.061 127 V CA 1.869 64.204 62.300 0.059 0.000 1.064 127 V CB -0.558 31.287 31.823 0.036 0.000 0.670 127 V HN 0.354 nan 8.190 nan 0.000 0.461 128 R N 0.719 121.220 120.500 0.002 0.000 2.096 128 R HA -0.258 4.084 4.340 0.003 0.000 0.240 128 R C 1.925 178.231 176.300 0.010 0.000 1.139 128 R CA 2.551 58.643 56.100 -0.013 0.000 0.952 128 R CB -0.431 29.841 30.300 -0.047 0.000 0.854 128 R HN 0.559 nan 8.270 nan 0.000 0.436 129 D N -0.445 119.977 120.400 0.036 0.000 2.218 129 D HA -0.124 4.518 4.640 0.003 0.000 0.204 129 D C 1.815 178.159 176.300 0.074 0.000 0.976 129 D CA 1.108 55.150 54.000 0.070 0.000 0.853 129 D CB 0.148 41.033 40.800 0.142 0.000 0.939 129 D HN 0.087 nan 8.370 nan 0.000 0.481 130 V N -0.003 119.951 119.914 0.068 0.000 2.273 130 V HA -0.153 3.969 4.120 0.003 0.000 0.242 130 V C 2.402 178.514 176.094 0.030 0.000 1.035 130 V CA 0.908 63.244 62.300 0.059 0.000 1.013 130 V CB -0.384 31.471 31.823 0.053 0.000 0.652 130 V HN 0.097 nan 8.190 nan 0.000 0.452 131 V N 1.479 121.399 119.914 0.010 0.000 2.490 131 V HA -0.253 3.869 4.120 0.003 0.000 0.250 131 V C 2.503 178.585 176.094 -0.020 0.000 1.061 131 V CA 2.193 64.482 62.300 -0.019 0.000 1.064 131 V CB -0.903 30.904 31.823 -0.025 0.000 0.670 131 V HN 0.870 nan 8.190 nan 0.000 0.461 132 E N 0.407 120.606 120.200 -0.002 0.000 2.347 132 E HA -0.182 4.170 4.350 0.003 0.000 0.196 132 E C 2.095 178.707 176.600 0.020 0.000 1.008 132 E CA 0.860 57.261 56.400 0.002 0.000 0.852 132 E CB -0.181 29.521 29.700 0.005 0.000 0.783 132 E HN 0.541 nan 8.360 nan 0.000 0.505 133 R N 0.218 120.742 120.500 0.040 0.000 2.265 133 R HA 0.122 4.464 4.340 0.003 0.000 0.194 133 R C 1.892 178.247 176.300 0.091 0.000 0.931 133 R CA 0.412 56.561 56.100 0.083 0.000 1.032 133 R CB 0.576 30.946 30.300 0.116 0.000 0.980 133 R HN 0.059 nan 8.270 nan 0.000 0.497 134 V N 0.071 119.977 119.914 -0.014 0.000 2.825 134 V HA 0.049 4.170 4.120 0.003 0.000 0.246 134 V C 2.207 178.200 176.094 -0.168 0.000 1.068 134 V CA 1.384 63.564 62.300 -0.201 0.000 1.088 134 V CB 0.101 31.763 31.823 -0.269 0.000 0.733 134 V HN 0.266 nan 8.190 nan 0.000 0.468 135 A N 1.034 123.793 122.820 -0.101 0.000 1.940 135 A HA -0.125 4.197 4.320 0.003 0.000 0.219 135 A C 0.461 178.004 177.584 -0.067 0.000 1.176 135 A CA 2.040 54.015 52.037 -0.103 0.000 0.631 135 A CB -1.819 17.135 19.000 -0.076 0.000 0.814 135 A HN 0.522 nan 8.150 nan 0.000 0.446 136 P HA -0.111 nan 4.420 nan 0.000 0.216 136 P C 1.629 178.953 177.300 0.039 0.000 1.150 136 P CA 1.792 64.902 63.100 0.017 0.000 0.843 136 P CB -0.101 31.625 31.700 0.044 0.000 0.787 137 S N -1.037 114.707 115.700 0.073 0.000 2.387 137 S HA -0.076 4.395 4.470 0.003 0.000 0.226 137 S C 1.968 176.612 174.600 0.074 0.000 1.026 137 S CA 0.920 59.198 58.200 0.130 0.000 0.972 137 S CB -1.051 62.329 63.200 0.300 0.000 0.814 137 S HN -0.028 nan 8.310 nan 0.000 0.477 138 V N 2.115 121.978 119.914 -0.085 0.000 2.427 138 V HA -0.116 4.006 4.120 0.003 0.000 0.248 138 V C 2.122 178.125 176.094 -0.151 0.000 1.051 138 V CA 1.383 63.495 62.300 -0.313 0.000 1.048 138 V CB -0.664 30.804 31.823 -0.591 0.000 0.666 138 V HN 0.414 nan 8.190 nan 0.000 0.456 139 L N -0.866 120.310 121.223 -0.078 0.000 2.046 139 L HA -0.173 4.169 4.340 0.003 0.000 0.208 139 L C 2.386 179.283 176.870 0.044 0.000 1.077 139 L CA 1.429 56.258 54.840 -0.018 0.000 0.747 139 L CB -0.504 41.543 42.059 -0.019 0.000 0.896 139 L HN 0.286 nan 8.230 nan 0.000 0.432 140 L N -0.521 120.740 121.223 0.064 0.000 2.046 140 L HA -0.145 4.197 4.340 0.003 0.000 0.208 140 L C 2.665 179.612 176.870 0.129 0.000 1.077 140 L CA 1.437 56.330 54.840 0.087 0.000 0.747 140 L CB -1.082 41.033 42.059 0.092 0.000 0.896 140 L HN 0.307 nan 8.230 nan 0.000 0.432 141 G N -0.549 108.375 108.800 0.208 0.000 2.418 141 G HA2 -0.229 3.732 3.960 0.003 0.000 0.217 141 G HA3 -0.229 3.732 3.960 0.003 0.000 0.217 141 G C 1.778 176.856 174.900 0.298 0.000 1.158 141 G CA 0.425 45.712 45.100 0.311 0.000 0.771 141 G HN 0.248 nan 8.290 nan 0.000 0.545 142 R N -0.119 120.570 120.500 0.315 0.000 2.092 142 R HA 0.010 4.352 4.340 0.003 0.000 0.231 142 R C 2.652 179.021 176.300 0.114 0.000 1.119 142 R CA 1.052 57.286 56.100 0.223 0.000 0.970 142 R CB -0.292 30.095 30.300 0.145 0.000 0.864 142 R HN 0.356 nan 8.270 nan 0.000 0.440 143 R N 1.026 121.579 120.500 0.088 0.000 2.127 143 R HA -0.145 4.197 4.340 0.003 0.000 0.238 143 R C 0.393 176.722 176.300 0.049 0.000 1.134 143 R CA 1.971 58.105 56.100 0.057 0.000 0.975 143 R CB 0.002 30.331 30.300 0.048 0.000 0.865 143 R HN 0.080 nan 8.270 nan 0.000 0.447 144 D N -1.136 119.298 120.400 0.056 0.000 2.328 144 D HA 0.154 4.796 4.640 0.003 0.000 0.221 144 D C 0.753 177.062 176.300 0.016 0.000 1.072 144 D CA 0.904 54.923 54.000 0.032 0.000 0.850 144 D CB 0.912 41.730 40.800 0.030 0.000 0.922 144 D HN 0.548 nan 8.370 nan 0.000 0.516 145 G N 0.519 109.335 108.800 0.027 0.000 2.175 145 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 145 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 145 G C 0.322 175.204 174.900 -0.030 0.000 0.982 145 G CA -0.230 44.873 45.100 0.006 0.000 0.641 145 G HN 0.322 nan 8.290 nan 0.000 0.527 146 L N 0.849 122.040 121.223 -0.055 0.000 2.452 146 L HA 0.517 4.859 4.340 0.003 0.000 0.267 146 L C 1.597 178.315 176.870 -0.253 0.000 1.188 146 L CA 0.719 55.411 54.840 -0.248 0.000 0.821 146 L CB 1.341 43.139 42.059 -0.434 0.000 1.102 146 L HN 0.492 nan 8.230 nan 0.000 0.470 147 S N 0.351 115.809 115.700 -0.402 0.000 2.733 147 S HA 0.243 4.715 4.470 0.003 0.000 0.270 147 S C 0.374 174.890 174.600 -0.141 0.000 1.062 147 S CA -0.686 57.430 58.200 -0.140 0.000 1.256 147 S CB 0.510 63.698 63.200 -0.021 0.000 1.187 147 S HN 0.645 nan 8.310 nan 0.000 0.666 148 R N 0.388 120.654 120.500 -0.391 0.000 2.664 148 R HA 0.631 4.972 4.340 0.003 0.000 0.286 148 R C 0.882 177.104 176.300 -0.130 0.000 0.967 148 R CA -0.507 55.495 56.100 -0.163 0.000 0.933 148 R CB 1.641 31.857 30.300 -0.141 0.000 1.146 148 R HN 0.003 nan 8.270 nan 0.000 0.468 149 V N 1.563 121.520 119.914 0.072 0.000 2.282 149 V HA -0.298 3.824 4.120 0.003 0.000 0.249 149 V C 1.202 177.325 176.094 0.049 0.000 1.057 149 V CA 2.050 64.442 62.300 0.153 0.000 1.032 149 V CB -0.310 31.552 31.823 0.064 0.000 0.645 149 V HN 0.735 nan 8.190 nan 0.000 0.447 150 D N -0.522 119.852 120.400 -0.044 0.000 2.178 150 D HA -0.129 4.513 4.640 0.003 0.000 0.202 150 D C 2.208 178.460 176.300 -0.081 0.000 0.974 150 D CA 1.005 54.964 54.000 -0.069 0.000 0.841 150 D CB -0.146 40.605 40.800 -0.081 0.000 0.953 150 D HN 0.582 nan 8.370 nan 0.000 0.478 151 E N -0.366 119.733 120.200 -0.168 0.000 2.072 151 E HA -0.123 4.229 4.350 0.003 0.000 0.191 151 E C 1.837 178.332 176.600 -0.175 0.000 0.985 151 E CA 0.604 56.867 56.400 -0.229 0.000 0.801 151 E CB -0.132 29.336 29.700 -0.387 0.000 0.750 151 E HN 0.229 nan 8.360 nan 0.000 0.452 152 F N 1.206 121.148 119.950 -0.012 0.000 2.186 152 F HA -0.127 4.402 4.527 0.004 0.000 0.299 152 F C 2.439 178.253 175.800 0.023 0.000 1.090 152 F CA 1.334 59.334 58.000 0.000 0.000 1.307 152 F CB -0.495 38.493 39.000 -0.020 0.000 1.019 152 F HN 0.014 nan 8.300 nan 0.000 0.489 153 E N 0.515 120.820 120.200 0.174 0.000 2.072 153 E HA -0.241 4.111 4.350 0.003 0.000 0.191 153 E C 2.183 178.841 176.600 0.097 0.000 0.985 153 E CA 1.479 57.953 56.400 0.124 0.000 0.801 153 E CB -0.440 29.279 29.700 0.033 0.000 0.750 153 E HN 0.481 nan 8.360 nan 0.000 0.452 154 Q N -0.198 119.630 119.800 0.047 0.000 2.096 154 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 154 Q C 2.216 178.252 176.000 0.061 0.000 0.982 154 Q CA 1.831 57.650 55.803 0.027 0.000 0.850 154 Q CB -0.138 28.595 28.738 -0.009 0.000 0.901 154 Q HN 0.083 nan 8.270 nan 0.000 0.422 155 R N -0.483 120.077 120.500 0.100 0.000 2.092 155 R HA -0.167 4.175 4.340 0.003 0.000 0.231 155 R C 1.967 178.380 176.300 0.188 0.000 1.119 155 R CA 2.149 58.340 56.100 0.151 0.000 0.970 155 R CB -0.712 29.693 30.300 0.176 0.000 0.864 155 R HN 0.461 nan 8.270 nan 0.000 0.440 156 H N -0.637 118.476 119.070 0.071 0.000 2.395 156 H HA 0.061 4.619 4.556 0.003 0.000 0.299 156 H C 1.693 176.996 175.328 -0.042 0.000 1.070 156 H CA 1.675 57.740 56.048 0.028 0.000 1.356 156 H CB -0.050 29.730 29.762 0.029 0.000 1.401 156 H HN 0.029 nan 8.280 nan 0.000 0.524 157 V N 0.464 120.304 119.914 -0.123 0.000 2.287 157 V HA -0.320 3.802 4.120 0.003 0.000 0.248 157 V C 2.363 178.389 176.094 -0.114 0.000 1.053 157 V CA 2.414 64.582 62.300 -0.219 0.000 1.027 157 V CB -0.793 30.948 31.823 -0.138 0.000 0.646 157 V HN 0.597 nan 8.190 nan 0.000 0.447 158 H N 0.512 119.517 119.070 -0.107 0.000 2.319 158 H HA -0.153 4.405 4.556 0.004 0.000 0.299 158 H C 2.259 177.541 175.328 -0.078 0.000 1.092 158 H CA 2.088 58.088 56.048 -0.080 0.000 1.302 158 H CB 0.004 29.736 29.762 -0.050 0.000 1.373 158 H HN 0.360 nan 8.280 nan 0.000 0.497 159 E N -0.581 119.513 120.200 -0.176 0.000 2.152 159 E HA -0.081 4.270 4.350 0.003 0.000 0.192 159 E C 2.225 178.708 176.600 -0.195 0.000 0.983 159 E CA 1.278 57.552 56.400 -0.210 0.000 0.818 159 E CB -0.297 29.369 29.700 -0.056 0.000 0.758 159 E HN 0.535 nan 8.360 nan 0.000 0.467 160 T N 1.050 115.461 114.554 -0.239 0.000 2.857 160 T HA -0.059 4.293 4.350 0.003 0.000 0.266 160 T C 2.146 176.807 174.700 -0.064 0.000 1.048 160 T CA 0.769 62.770 62.100 -0.165 0.000 1.139 160 T CB -0.075 68.622 68.868 -0.285 0.000 0.874 160 T HN -0.040 nan 8.240 nan 0.000 0.455 161 V N 1.821 121.675 119.914 -0.100 0.000 2.295 161 V HA -0.184 3.938 4.120 0.003 0.000 0.246 161 V C 2.895 178.938 176.094 -0.086 0.000 1.049 161 V CA 1.784 64.045 62.300 -0.065 0.000 1.024 161 V CB -1.177 30.600 31.823 -0.076 0.000 0.648 161 V HN 0.519 nan 8.190 nan 0.000 0.447 162 A N -0.279 122.449 122.820 -0.154 0.000 1.940 162 A HA -0.196 4.126 4.320 0.003 0.000 0.219 162 A C 2.182 179.721 177.584 -0.076 0.000 1.176 162 A CA 2.013 53.968 52.037 -0.137 0.000 0.631 162 A CB -0.557 18.320 19.000 -0.205 0.000 0.814 162 A HN 0.523 nan 8.150 nan 0.000 0.446 163 I N -0.528 120.006 120.570 -0.059 0.000 2.252 163 I HA -0.241 3.931 4.170 0.003 0.000 0.245 163 I C 2.363 178.474 176.117 -0.010 0.000 1.102 163 I CA 1.017 62.304 61.300 -0.022 0.000 1.385 163 I CB -0.291 37.711 38.000 0.004 0.000 1.064 163 I HN 0.297 nan 8.210 nan 0.000 0.414 164 L N -0.236 120.985 121.223 -0.004 0.000 2.046 164 L HA -0.245 4.097 4.340 0.003 0.000 0.208 164 L C 2.635 179.494 176.870 -0.018 0.000 1.077 164 L CA 1.513 56.349 54.840 -0.007 0.000 0.747 164 L CB -0.414 41.649 42.059 0.007 0.000 0.896 164 L HN 0.278 nan 8.230 nan 0.000 0.432 165 M N -1.011 118.574 119.600 -0.024 0.000 2.175 165 M HA -0.135 4.347 4.480 0.003 0.000 0.264 165 M C 2.438 178.724 176.300 -0.023 0.000 1.063 165 M CA 1.674 56.959 55.300 -0.026 0.000 1.119 165 M CB -0.440 32.141 32.600 -0.032 0.000 1.377 165 M HN 0.300 nan 8.290 nan 0.000 0.415 166 A N 0.203 123.009 122.820 -0.023 0.000 1.930 166 A HA -0.033 4.288 4.320 0.003 0.000 0.215 166 A C 2.181 179.758 177.584 -0.012 0.000 1.176 166 A CA 0.996 53.022 52.037 -0.018 0.000 0.632 166 A CB -0.298 18.690 19.000 -0.019 0.000 0.819 166 A HN 0.346 nan 8.150 nan 0.000 0.445 167 R N -0.554 119.939 120.500 -0.011 0.000 2.246 167 R HA 0.088 4.430 4.340 0.003 0.000 0.199 167 R C 0.204 176.498 176.300 -0.010 0.000 0.984 167 R CA 0.686 56.782 56.100 -0.007 0.000 1.015 167 R CB -0.053 30.245 30.300 -0.003 0.000 0.930 167 R HN 0.380 nan 8.270 nan 0.000 0.475 168 S N 0.622 116.314 115.700 -0.015 0.000 2.669 168 S HA 0.126 4.598 4.470 0.003 0.000 0.315 168 S C 0.983 175.573 174.600 -0.018 0.000 1.106 168 S CA -0.566 57.623 58.200 -0.017 0.000 1.107 168 S CB 1.252 64.439 63.200 -0.023 0.000 0.990 168 S HN 0.267 nan 8.310 nan 0.000 0.471 169 S N 4.542 120.233 115.700 -0.015 0.000 2.399 169 S HA -0.071 4.401 4.470 0.003 0.000 0.231 169 S C 2.026 176.615 174.600 -0.019 0.000 1.022 169 S CA 0.880 59.071 58.200 -0.015 0.000 0.983 169 S CB -0.579 62.614 63.200 -0.012 0.000 0.803 169 S HN 0.896 nan 8.310 nan 0.000 0.480 170 A N 1.884 124.691 122.820 -0.022 0.000 1.933 170 A HA 0.122 4.444 4.320 0.003 0.000 0.218 170 A C 2.200 179.764 177.584 -0.032 0.000 1.175 170 A CA 1.319 53.339 52.037 -0.028 0.000 0.628 170 A CB -0.720 18.262 19.000 -0.030 0.000 0.814 170 A HN 0.576 nan 8.150 nan 0.000 0.444 171 I N 0.385 120.936 120.570 -0.032 0.000 2.163 171 I HA -0.234 3.938 4.170 0.003 0.000 0.240 171 I C 2.977 179.077 176.117 -0.028 0.000 1.081 171 I CA 1.588 62.868 61.300 -0.033 0.000 1.353 171 I CB -0.315 37.666 38.000 -0.032 0.000 1.054 171 I HN 0.516 nan 8.210 nan 0.000 0.407 172 S N 0.406 116.092 115.700 -0.024 0.000 2.382 172 S HA -0.213 4.259 4.470 0.003 0.000 0.228 172 S C 1.794 176.382 174.600 -0.020 0.000 1.027 172 S CA 1.219 59.406 58.200 -0.021 0.000 0.991 172 S CB -0.564 62.624 63.200 -0.019 0.000 0.823 172 S HN 0.460 nan 8.310 nan 0.000 0.469 173 E N 1.154 121.342 120.200 -0.020 0.000 2.106 173 E HA -0.070 4.281 4.350 0.003 0.000 0.192 173 E C 2.460 179.048 176.600 -0.021 0.000 0.984 173 E CA 0.892 57.281 56.400 -0.019 0.000 0.806 173 E CB -0.126 29.562 29.700 -0.019 0.000 0.750 173 E HN 0.589 nan 8.360 nan 0.000 0.458 174 R N 0.240 120.725 120.500 -0.026 0.000 2.115 174 R HA -0.003 4.339 4.340 0.003 0.000 0.226 174 R C 2.364 178.650 176.300 -0.024 0.000 1.100 174 R CA 0.652 56.735 56.100 -0.028 0.000 0.980 174 R CB -0.109 30.169 30.300 -0.037 0.000 0.875 174 R HN 0.157 nan 8.270 nan 0.000 0.445 175 I N 0.586 121.142 120.570 -0.022 0.000 2.202 175 I HA -0.248 3.924 4.170 0.003 0.000 0.242 175 I C 2.542 178.650 176.117 -0.014 0.000 1.091 175 I CA 1.308 62.597 61.300 -0.019 0.000 1.368 175 I CB -0.351 37.638 38.000 -0.019 0.000 1.058 175 I HN 0.174 nan 8.210 nan 0.000 0.410 176 A N 0.683 123.495 122.820 -0.014 0.000 1.972 176 A HA -0.103 4.219 4.320 0.003 0.000 0.219 176 A C 2.342 179.919 177.584 -0.011 0.000 1.169 176 A CA 1.788 53.818 52.037 -0.011 0.000 0.635 176 A CB -1.275 17.718 19.000 -0.011 0.000 0.810 176 A HN 0.480 nan 8.150 nan 0.000 0.446 177 G N -2.137 106.655 108.800 -0.013 0.000 2.650 177 G HA2 0.324 4.286 3.960 0.003 0.000 0.214 177 G HA3 0.324 4.286 3.960 0.003 0.000 0.214 177 G C 1.198 176.091 174.900 -0.012 0.000 1.136 177 G CA 0.701 45.793 45.100 -0.013 0.000 0.789 177 G HN 1.667 nan 8.290 nan 0.000 0.536 178 G N -0.417 108.376 108.800 -0.012 0.000 2.176 178 G HA2 -0.273 3.688 3.960 0.003 0.000 0.232 178 G HA3 -0.273 3.688 3.960 0.003 0.000 0.232 178 G C 1.302 176.195 174.900 -0.011 0.000 0.986 178 G CA 0.997 46.091 45.100 -0.010 0.000 0.643 178 G HN 1.331 nan 8.290 nan 0.000 0.522 179 S N -1.290 114.400 115.700 -0.017 0.000 2.540 179 S HA 0.687 5.159 4.470 0.003 0.000 0.218 179 S C 0.257 174.843 174.600 -0.023 0.000 0.977 179 S CA 0.639 58.827 58.200 -0.020 0.000 0.918 179 S CB 0.799 63.983 63.200 -0.026 0.000 0.806 179 S HN 1.300 nan 8.310 nan 0.000 0.496 180 L N 1.166 122.375 121.223 -0.023 0.000 2.422 180 L HA 0.884 5.226 4.340 0.003 0.000 0.264 180 L C -1.024 175.834 176.870 -0.020 0.000 0.984 180 L CA -0.729 54.096 54.840 -0.025 0.000 0.819 180 L CB 1.715 43.754 42.059 -0.033 0.000 1.330 180 L HN 0.167 nan 8.230 nan 0.000 0.410 181 A N 4.785 127.593 122.820 -0.020 0.000 2.423 181 A HA 0.850 5.171 4.320 0.003 0.000 0.304 181 A C -1.515 176.050 177.584 -0.032 0.000 1.104 181 A CA -0.555 51.465 52.037 -0.028 0.000 0.757 181 A CB 1.426 20.404 19.000 -0.037 0.000 1.313 181 A HN 0.843 nan 8.150 nan 0.000 0.423 182 I N 1.624 122.170 120.570 -0.040 0.000 2.533 182 I HA 0.662 4.834 4.170 0.003 0.000 0.290 182 I C -1.075 175.002 176.117 -0.067 0.000 1.056 182 I CA -0.916 60.362 61.300 -0.037 0.000 1.057 182 I CB 1.835 39.824 38.000 -0.019 0.000 1.240 182 I HN 0.713 nan 8.210 nan 0.000 0.423 183 V N 3.513 123.379 119.914 -0.081 0.000 2.864 183 V HA 0.943 5.064 4.120 0.003 0.000 0.314 183 V C -0.117 175.948 176.094 -0.049 0.000 1.073 183 V CA -0.428 61.797 62.300 -0.126 0.000 0.956 183 V CB 1.495 33.129 31.823 -0.314 0.000 1.023 183 V HN 0.816 nan 8.190 nan 0.000 0.435 184 G N 1.703 110.477 108.800 -0.045 0.000 2.422 184 G HA2 0.643 4.605 3.960 0.003 0.000 0.317 184 G HA3 0.643 4.605 3.960 0.003 0.000 0.317 184 G C -1.157 173.770 174.900 0.046 0.000 1.210 184 G CA -0.614 44.487 45.100 0.002 0.000 0.930 184 G HN 1.031 nan 8.290 nan 0.000 0.468 185 V N 1.605 121.591 119.914 0.121 0.000 2.841 185 V HA 0.773 4.895 4.120 0.003 0.000 0.310 185 V C 0.136 176.370 176.094 0.233 0.000 1.090 185 V CA -0.704 61.728 62.300 0.220 0.000 0.930 185 V CB 2.295 34.344 31.823 0.377 0.000 1.014 185 V HN 1.088 nan 8.190 nan 0.000 0.425 186 T N 0.990 115.680 114.554 0.227 0.000 2.916 186 T HA 0.879 5.231 4.350 0.003 0.000 0.292 186 T C -1.005 173.869 174.700 0.290 0.000 1.055 186 T CA -0.679 61.542 62.100 0.202 0.000 1.009 186 T CB 2.063 70.979 68.868 0.079 0.000 1.118 186 T HN 0.889 nan 8.240 nan 0.000 0.497 187 Y N -0.809 119.560 120.300 0.115 0.000 2.609 187 Y HA 0.738 5.290 4.550 0.003 0.000 0.342 187 Y C -0.731 175.222 175.900 0.089 0.000 1.058 187 Y CA -1.417 56.737 58.100 0.089 0.000 1.055 187 Y CB 1.787 40.284 38.460 0.061 0.000 1.292 187 Y HN 0.851 nan 8.280 nan 0.000 0.476 188 Q N 2.282 122.159 119.800 0.129 0.000 2.322 188 Q HA 0.306 4.648 4.340 0.003 0.000 0.265 188 Q C 0.011 176.145 176.000 0.223 0.000 0.985 188 Q CA -0.801 55.033 55.803 0.053 0.000 0.849 188 Q CB 1.984 30.748 28.738 0.044 0.000 1.274 188 Q HN 0.974 nan 8.270 nan 0.000 0.449 189 L N 4.306 125.655 121.223 0.210 0.000 2.081 189 L HA -0.187 4.155 4.340 0.003 0.000 0.212 189 L C 1.374 178.360 176.870 0.194 0.000 1.080 189 L CA 2.622 57.641 54.840 0.298 0.000 0.754 189 L CB -0.252 41.940 42.059 0.222 0.000 0.893 189 L HN 0.909 nan 8.230 nan 0.000 0.433 190 D N -2.095 118.375 120.400 0.118 0.000 2.363 190 D HA -0.148 4.494 4.640 0.003 0.000 0.226 190 D C 1.458 177.788 176.300 0.051 0.000 1.020 190 D CA 1.002 55.045 54.000 0.071 0.000 0.892 190 D CB -0.348 40.478 40.800 0.045 0.000 0.900 190 D HN 0.670 nan 8.370 nan 0.000 0.531 191 D N -0.683 119.761 120.400 0.074 0.000 2.457 191 D HA 0.068 4.710 4.640 0.003 0.000 0.254 191 D C 1.680 178.006 176.300 0.042 0.000 1.097 191 D CA 1.043 55.067 54.000 0.041 0.000 0.870 191 D CB 0.273 41.099 40.800 0.044 0.000 1.253 191 D HN 0.227 nan 8.370 nan 0.000 0.500 192 G N 1.612 110.498 108.800 0.145 0.000 2.199 192 G HA2 -0.277 3.685 3.960 0.003 0.000 0.254 192 G HA3 -0.277 3.685 3.960 0.003 0.000 0.254 192 G C 0.363 175.392 174.900 0.215 0.000 0.982 192 G CA 0.176 45.420 45.100 0.240 0.000 0.632 192 G HN 0.392 nan 8.290 nan 0.000 0.529 193 R N 0.942 121.530 120.500 0.147 0.000 2.442 193 R HA 0.524 4.866 4.340 0.003 0.000 0.291 193 R C 0.620 177.011 176.300 0.152 0.000 1.069 193 R CA 0.460 56.632 56.100 0.120 0.000 1.022 193 R CB 0.818 31.177 30.300 0.098 0.000 0.976 193 R HN 0.487 nan 8.270 nan 0.000 0.443 194 A N 3.887 126.773 122.820 0.108 0.000 2.310 194 A HA 0.293 4.615 4.320 0.003 0.000 0.300 194 A C -0.097 177.642 177.584 0.258 0.000 1.269 194 A CA -0.559 51.583 52.037 0.175 0.000 0.909 194 A CB 0.619 19.683 19.000 0.106 0.000 1.144 194 A HN 0.473 nan 8.150 nan 0.000 0.540 195 V N 4.450 124.518 119.914 0.255 0.000 2.383 195 V HA 0.240 4.362 4.120 0.003 0.000 0.275 195 V C 0.022 176.260 176.094 0.240 0.000 1.036 195 V CA -0.487 61.944 62.300 0.219 0.000 0.889 195 V CB 1.028 32.944 31.823 0.154 0.000 0.985 195 V HN 0.807 nan 8.190 nan 0.000 0.459 196 L N 7.089 128.466 121.223 0.257 0.000 2.290 196 L HA 0.501 4.843 4.340 0.003 0.000 0.284 196 L C 0.950 177.904 176.870 0.141 0.000 1.078 196 L CA 0.716 55.687 54.840 0.218 0.000 0.815 196 L CB 0.558 42.771 42.059 0.256 0.000 1.162 196 L HN 0.554 nan 8.230 nan 0.000 0.435 197 R N 2.123 122.667 120.500 0.073 0.000 2.207 197 R HA 0.343 4.685 4.340 0.003 0.000 0.184 197 R C -0.493 175.742 176.300 -0.108 0.000 1.280 197 R CA -0.096 56.009 56.100 0.008 0.000 1.166 197 R CB -0.021 30.281 30.300 0.003 0.000 1.116 197 R HN 0.576 nan 8.270 nan 0.000 0.494 198 D N 1.207 121.519 120.400 -0.147 0.000 2.198 198 D HA 0.338 4.980 4.640 0.003 0.000 0.247 198 D C -0.869 175.222 176.300 -0.349 0.000 1.010 198 D CA -0.222 53.593 54.000 -0.307 0.000 0.880 198 D CB 1.385 42.129 40.800 -0.094 0.000 1.209 198 D HN 0.235 nan 8.370 nan 0.000 0.451 199 H N -0.985 118.037 119.070 -0.081 0.000 3.277 199 H HA 0.554 5.111 4.556 0.002 0.000 0.329 199 H C -1.338 173.935 175.328 -0.092 0.000 1.034 199 H CA -0.631 55.333 56.048 -0.140 0.000 1.530 199 H CB -0.279 29.363 29.762 -0.200 0.000 1.837 199 H HN 0.074 nan 8.280 nan 0.000 0.493 200 I N 3.097 123.666 120.570 -0.002 0.000 2.354 200 I HA 0.705 4.877 4.170 0.003 0.000 0.286 200 I C 0.742 176.857 176.117 -0.002 0.000 1.007 200 I CA 0.485 61.787 61.300 0.003 0.000 1.167 200 I CB 1.348 39.335 38.000 -0.021 0.000 1.320 200 I HN 1.141 nan 8.210 nan 0.000 0.458 201 G N 4.712 113.518 108.800 0.009 0.000 2.497 201 G HA2 -0.164 3.798 3.960 0.003 0.000 0.686 201 G HA3 -0.164 3.798 3.960 0.003 0.000 0.686 201 G C -1.134 173.759 174.900 -0.012 0.000 1.288 201 G CA -1.012 44.085 45.100 -0.005 0.000 0.899 201 G HN 0.587 nan 8.290 nan 0.000 0.608 202 N N 0.349 119.043 118.700 -0.011 0.000 2.408 202 N HA 0.374 5.116 4.740 0.003 0.000 0.257 202 N C 1.348 176.854 175.510 -0.006 0.000 1.064 202 N CA 0.159 53.201 53.050 -0.012 0.000 0.952 202 N CB 0.480 38.967 38.487 -0.001 0.000 1.093 202 N HN 0.822 nan 8.380 nan 0.000 0.490 203 I N 0.079 120.637 120.570 -0.020 0.000 4.009 203 I HA 0.385 4.557 4.170 0.003 0.000 0.331 203 I C 0.976 177.183 176.117 0.151 0.000 1.462 203 I CA -0.537 60.784 61.300 0.035 0.000 1.117 203 I CB 0.214 38.119 38.000 -0.158 0.000 1.091 203 I HN 0.496 nan 8.210 nan 0.000 0.410 204 G N 1.776 110.626 108.800 0.083 0.000 2.176 204 G HA2 -0.242 3.720 3.960 0.003 0.000 0.252 204 G HA3 -0.242 3.720 3.960 0.003 0.000 0.252 204 G C 0.681 175.647 174.900 0.109 0.000 1.024 204 G CA 0.549 45.704 45.100 0.092 0.000 0.755 204 G HN 0.495 nan 8.290 nan 0.000 0.507 205 E N 0.068 120.318 120.200 0.083 0.000 2.150 205 E HA -0.044 4.308 4.350 0.003 0.000 0.193 205 E C 1.601 178.222 176.600 0.035 0.000 0.985 205 E CA 0.641 57.087 56.400 0.076 0.000 0.814 205 E CB 0.023 29.718 29.700 -0.009 0.000 0.752 205 E HN 0.716 nan 8.360 nan 0.000 0.466 206 E N 0.000 120.207 120.200 0.011 0.000 2.725 206 E HA 0.000 4.352 4.350 0.003 0.000 0.291 206 E CA 0.000 56.404 56.400 0.007 0.000 0.976 206 E CB 0.000 29.701 29.700 0.002 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440