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 2vq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVSLGDQAS IScRSSSNGN TFLQWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRMEA EDLGIYFcSQ TTHVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 V N 1.139 121.060 119.914 0.010 0.000 2.439 2 V HA 0.256 4.375 4.120 -0.002 0.000 0.271 2 V C 0.299 176.413 176.094 0.032 0.000 1.040 2 V CA -0.420 61.887 62.300 0.011 0.000 1.002 2 V CB 0.946 32.790 31.823 0.035 0.000 1.000 2 V HN 0.346 nan 8.190 nan 0.000 0.477 3 V N 6.992 126.927 119.914 0.035 0.000 2.432 3 V HA 0.362 4.481 4.120 -0.002 0.000 0.275 3 V C 0.277 176.407 176.094 0.060 0.000 1.043 3 V CA -0.477 61.853 62.300 0.049 0.000 0.925 3 V CB 1.347 33.197 31.823 0.045 0.000 0.985 3 V HN 0.714 nan 8.190 nan 0.000 0.466 4 M N 3.990 123.632 119.600 0.070 0.000 2.088 4 M HA 0.363 4.842 4.480 -0.002 0.000 0.346 4 M C -0.042 176.318 176.300 0.100 0.000 1.111 4 M CA -0.162 55.186 55.300 0.079 0.000 1.017 4 M CB 0.885 33.521 32.600 0.061 0.000 1.568 4 M HN 0.518 nan 8.290 nan 0.000 0.445 5 T N 3.556 118.171 114.554 0.102 0.000 2.743 5 T HA 0.399 4.748 4.350 -0.002 0.000 0.292 5 T C 0.028 174.804 174.700 0.127 0.000 0.972 5 T CA -0.451 61.711 62.100 0.104 0.000 0.967 5 T CB 1.185 70.104 68.868 0.085 0.000 0.926 5 T HN 0.500 nan 8.240 nan 0.000 0.459 6 Q N 1.937 121.818 119.800 0.134 0.000 2.293 6 Q HA 0.542 4.881 4.340 -0.002 0.000 0.261 6 Q C -0.792 175.284 176.000 0.126 0.000 0.960 6 Q CA -0.492 55.408 55.803 0.161 0.000 0.882 6 Q CB 1.281 30.128 28.738 0.180 0.000 1.275 6 Q HN 0.574 nan 8.270 nan 0.000 0.445 7 T N 4.722 119.354 114.554 0.130 0.000 2.916 7 T HA 0.482 4.831 4.350 -0.002 0.000 0.298 7 T C -2.541 172.201 174.700 0.070 0.000 1.031 7 T CA -1.182 60.970 62.100 0.086 0.000 0.993 7 T CB 1.723 70.634 68.868 0.072 0.000 1.045 7 T HN 0.442 nan 8.240 nan 0.000 0.454 8 P HA 0.383 nan 4.420 nan 0.000 0.282 8 P C 0.599 177.925 177.300 0.044 0.000 1.287 8 P CA -0.619 62.503 63.100 0.038 0.000 0.792 8 P CB 1.109 32.822 31.700 0.022 0.000 1.163 9 L N -1.036 120.209 121.223 0.038 0.000 2.240 9 L HA 0.036 4.375 4.340 -0.002 0.000 0.211 9 L C 1.130 178.018 176.870 0.029 0.000 1.106 9 L CA 1.139 56.001 54.840 0.035 0.000 0.793 9 L CB -0.398 41.681 42.059 0.034 0.000 0.927 9 L HN 0.502 nan 8.230 nan 0.000 0.446 10 S N -0.887 114.831 115.700 0.030 0.000 2.533 10 S HA 0.620 5.088 4.470 -0.002 0.000 0.271 10 S C -1.103 173.517 174.600 0.032 0.000 1.143 10 S CA -0.745 57.476 58.200 0.035 0.000 0.891 10 S CB 2.283 65.504 63.200 0.035 0.000 1.105 10 S HN 0.045 nan 8.310 nan 0.000 0.468 11 L N 1.756 123.002 121.223 0.039 0.000 2.436 11 L HA 0.691 5.030 4.340 -0.002 0.000 0.268 11 L C -0.714 176.185 176.870 0.048 0.000 0.974 11 L CA -0.370 54.486 54.840 0.027 0.000 0.826 11 L CB 2.341 44.397 42.059 -0.004 0.000 1.291 11 L HN 0.881 nan 8.230 nan 0.000 0.406 12 S N 2.997 118.728 115.700 0.051 0.000 2.448 12 S HA 0.664 5.132 4.470 -0.002 0.000 0.320 12 S C -0.840 173.787 174.600 0.044 0.000 1.071 12 S CA -0.477 57.768 58.200 0.075 0.000 1.113 12 S CB 0.759 64.025 63.200 0.110 0.000 0.972 12 S HN 0.306 nan 8.310 nan 0.000 0.465 13 V N 4.521 124.452 119.914 0.029 0.000 2.495 13 V HA 0.476 4.594 4.120 -0.002 0.000 0.298 13 V C 0.308 176.392 176.094 -0.017 0.000 1.031 13 V CA -0.919 61.378 62.300 -0.005 0.000 0.871 13 V CB 1.814 33.619 31.823 -0.031 0.000 0.988 13 V HN 0.842 nan 8.190 nan 0.000 0.432 14 S N 4.366 120.051 115.700 -0.025 0.000 2.572 14 S HA 0.444 4.913 4.470 -0.002 0.000 0.279 14 S C 0.077 174.646 174.600 -0.052 0.000 1.341 14 S CA -0.478 57.696 58.200 -0.042 0.000 1.043 14 S CB 0.406 63.586 63.200 -0.034 0.000 0.887 14 S HN 0.511 nan 8.310 nan 0.000 0.516 15 L N 2.374 123.561 121.223 -0.061 0.000 2.540 15 L HA 0.272 4.611 4.340 -0.002 0.000 0.276 15 L C 1.620 178.458 176.870 -0.054 0.000 1.212 15 L CA 0.676 55.481 54.840 -0.058 0.000 0.893 15 L CB -0.382 41.642 42.059 -0.059 0.000 1.138 15 L HN 1.047 nan 8.230 nan 0.000 0.491 16 G N 1.449 110.214 108.800 -0.059 0.000 2.253 16 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.251 16 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.251 16 G C 0.226 175.085 174.900 -0.067 0.000 0.998 16 G CA 0.005 45.069 45.100 -0.061 0.000 0.621 16 G HN 0.600 nan 8.290 nan 0.000 0.524 17 D N 0.517 120.878 120.400 -0.065 0.000 2.358 17 D HA 0.477 5.116 4.640 -0.002 0.000 0.244 17 D C 0.646 176.893 176.300 -0.088 0.000 1.163 17 D CA -0.045 53.916 54.000 -0.066 0.000 0.945 17 D CB 0.649 41.417 40.800 -0.053 0.000 1.152 17 D HN 0.423 nan 8.370 nan 0.000 0.451 18 Q N -0.257 119.490 119.800 -0.087 0.000 2.227 18 Q HA 0.593 4.932 4.340 -0.002 0.000 0.245 18 Q C -1.541 174.391 176.000 -0.114 0.000 0.926 18 Q CA -0.754 54.983 55.803 -0.110 0.000 0.895 18 Q CB 1.279 29.958 28.738 -0.098 0.000 1.230 18 Q HN 0.450 nan 8.270 nan 0.000 0.450 19 A N 1.953 124.683 122.820 -0.150 0.000 2.455 19 A HA 0.618 4.936 4.320 -0.002 0.000 0.300 19 A C -1.321 176.149 177.584 -0.190 0.000 1.040 19 A CA -0.574 51.369 52.037 -0.157 0.000 0.697 19 A CB 2.092 20.988 19.000 -0.175 0.000 1.265 19 A HN 0.610 nan 8.150 nan 0.000 0.407 20 S N 1.186 116.792 115.700 -0.157 0.000 2.482 20 S HA 0.714 5.183 4.470 -0.002 0.000 0.303 20 S C -0.593 173.910 174.600 -0.161 0.000 1.091 20 S CA -0.308 57.794 58.200 -0.164 0.000 1.057 20 S CB 0.872 64.009 63.200 -0.104 0.000 1.031 20 S HN 0.532 nan 8.310 nan 0.000 0.485 21 I N 2.188 122.627 120.570 -0.217 0.000 2.418 21 I HA 0.338 4.506 4.170 -0.002 0.000 0.287 21 I C 0.110 176.228 176.117 0.003 0.000 1.008 21 I CA -0.427 60.788 61.300 -0.141 0.000 1.104 21 I CB 1.948 39.802 38.000 -0.243 0.000 1.264 21 I HN 0.518 nan 8.210 nan 0.000 0.438 22 S N 5.385 121.160 115.700 0.126 0.000 2.586 22 S HA 0.481 4.949 4.470 -0.002 0.000 0.274 22 S C -0.745 174.081 174.600 0.376 0.000 1.281 22 S CA -0.331 58.003 58.200 0.222 0.000 1.035 22 S CB 1.179 64.457 63.200 0.129 0.000 0.962 22 S HN 0.780 nan 8.310 nan 0.000 0.512 23 c N 6.120 124.976 118.600 0.427 0.000 2.505 23 c HA 0.644 5.213 4.570 -0.002 0.000 0.342 23 c C -0.700 173.570 174.090 0.299 0.000 1.121 23 c CA -0.612 55.919 56.329 0.337 0.000 1.306 23 c CB 0.011 42.650 42.510 0.214 0.000 1.897 23 c HN 1.064 nan 8.230 nan 0.000 0.446 24 R N 3.286 123.907 120.500 0.201 0.000 2.589 24 R HA 0.670 5.008 4.340 -0.002 0.000 0.293 24 R C -0.567 175.825 176.300 0.154 0.000 0.963 24 R CA -0.257 55.938 56.100 0.159 0.000 0.905 24 R CB 2.163 32.518 30.300 0.092 0.000 1.144 24 R HN 0.702 nan 8.270 nan 0.000 0.459 25 S N -0.035 115.763 115.700 0.163 0.000 2.509 25 S HA 0.128 4.597 4.470 -0.002 0.000 0.297 25 S C 1.017 175.670 174.600 0.087 0.000 1.118 25 S CA -0.655 57.634 58.200 0.148 0.000 1.074 25 S CB 1.432 64.780 63.200 0.246 0.000 1.038 25 S HN 0.690 nan 8.310 nan 0.000 0.498 26 S N 2.854 118.591 115.700 0.062 0.000 2.527 26 S HA 0.119 4.587 4.470 -0.002 0.000 0.222 26 S C 0.919 175.527 174.600 0.014 0.000 0.985 26 S CA 0.600 58.819 58.200 0.033 0.000 0.921 26 S CB 0.005 63.219 63.200 0.022 0.000 0.772 26 S HN 0.530 nan 8.310 nan 0.000 0.529 27 S N 1.380 117.125 115.700 0.076 0.000 2.733 27 S HA 0.151 4.620 4.470 -0.002 0.000 0.270 27 S C 0.858 175.494 174.600 0.060 0.000 1.062 27 S CA -0.002 58.237 58.200 0.064 0.000 1.256 27 S CB 0.250 63.485 63.200 0.059 0.000 1.187 27 S HN 0.745 nan 8.310 nan 0.000 0.666 28 N N 1.642 120.389 118.700 0.079 0.000 2.236 28 N HA 0.179 4.917 4.740 -0.002 0.000 0.196 28 N C 0.517 176.052 175.510 0.042 0.000 1.114 28 N CA 0.247 53.341 53.050 0.073 0.000 0.859 28 N CB 0.040 38.596 38.487 0.115 0.000 0.982 28 N HN 0.226 nan 8.380 nan 0.000 0.493 29 G N 0.321 109.128 108.800 0.012 0.000 4.766 29 G HA2 0.219 4.178 3.960 -0.002 0.000 0.331 29 G HA3 0.219 4.178 3.960 -0.002 0.000 0.331 29 G C -0.566 174.300 174.900 -0.056 0.000 1.473 29 G CA -0.594 44.510 45.100 0.007 0.000 1.076 29 G HN 0.032 nan 8.290 nan 0.000 0.544 30 N N 0.455 119.073 118.700 -0.136 0.000 2.424 30 N HA 0.315 5.054 4.740 -0.002 0.000 0.257 30 N C -0.161 175.080 175.510 -0.448 0.000 1.250 30 N CA 0.356 53.176 53.050 -0.384 0.000 0.946 30 N CB 1.152 39.201 38.487 -0.730 0.000 1.175 30 N HN 0.081 nan 8.380 nan 0.000 0.477 31 T N 1.569 115.841 114.554 -0.469 0.000 2.788 31 T HA 0.369 4.718 4.350 -0.002 0.000 0.296 31 T C -0.182 174.237 174.700 -0.469 0.000 1.009 31 T CA -0.354 61.562 62.100 -0.307 0.000 0.949 31 T CB -0.223 68.609 68.868 -0.060 0.000 0.946 31 T HN 0.194 nan 8.240 nan 0.000 0.453 32 F N 3.576 123.413 119.950 -0.188 0.000 2.509 32 F HA 0.429 4.954 4.527 -0.002 0.000 0.344 32 F C 0.060 175.635 175.800 -0.374 0.000 1.197 32 F CA -0.922 56.924 58.000 -0.256 0.000 1.294 32 F CB 0.076 38.899 39.000 -0.295 0.000 1.643 32 F HN 0.321 nan 8.300 nan 0.000 0.596 33 L N 2.360 123.383 121.223 -0.333 0.000 2.305 33 L HA 0.573 4.911 4.340 -0.002 0.000 0.284 33 L C -0.816 175.808 176.870 -0.410 0.000 1.013 33 L CA -0.341 54.179 54.840 -0.534 0.000 0.819 33 L CB 1.098 42.529 42.059 -1.047 0.000 1.227 33 L HN 0.277 nan 8.230 nan 0.000 0.417 34 Q N 3.386 122.945 119.800 -0.403 0.000 2.345 34 Q HA 0.549 4.888 4.340 -0.002 0.000 0.268 34 Q C -1.837 173.878 176.000 -0.474 0.000 1.054 34 Q CA 0.110 55.710 55.803 -0.338 0.000 0.835 34 Q CB 1.933 30.522 28.738 -0.248 0.000 1.339 34 Q HN 0.578 nan 8.270 nan 0.000 0.447 35 W N 1.502 122.611 121.300 -0.318 0.000 2.632 35 W HA 0.608 5.266 4.660 -0.002 0.000 0.328 35 W C -0.984 175.272 176.519 -0.439 0.000 1.044 35 W CA -0.391 56.855 57.345 -0.164 0.000 1.225 35 W CB 1.132 30.585 29.460 -0.011 0.000 1.396 35 W HN 0.518 nan 8.180 nan 0.000 0.499 36 Y N 2.440 122.980 120.300 0.400 0.000 2.499 36 Y HA 0.577 5.126 4.550 -0.002 0.000 0.347 36 Y C -0.408 175.608 175.900 0.192 0.000 0.987 36 Y CA -1.315 56.922 58.100 0.229 0.000 1.044 36 Y CB 1.714 40.285 38.460 0.186 0.000 1.245 36 Y HN 0.135 nan 8.280 nan 0.000 0.461 37 L N 3.183 124.480 121.223 0.123 0.000 2.305 37 L HA 0.478 4.816 4.340 -0.002 0.000 0.284 37 L C -0.942 175.909 176.870 -0.032 0.000 1.013 37 L CA -0.619 54.103 54.840 -0.196 0.000 0.819 37 L CB 1.609 43.438 42.059 -0.384 0.000 1.227 37 L HN 0.754 nan 8.230 nan 0.000 0.417 38 Q N 5.423 125.225 119.800 0.003 0.000 2.400 38 Q HA 0.295 4.634 4.340 -0.002 0.000 0.255 38 Q C -0.939 175.055 176.000 -0.012 0.000 1.008 38 Q CA -0.618 55.214 55.803 0.049 0.000 0.841 38 Q CB 1.118 29.960 28.738 0.173 0.000 1.220 38 Q HN 0.535 nan 8.270 nan 0.000 0.474 39 K N 4.083 124.471 120.400 -0.021 0.000 2.202 39 K HA 0.281 4.600 4.320 -0.002 0.000 0.264 39 K C -2.375 174.234 176.600 0.014 0.000 1.010 39 K CA -1.744 54.535 56.287 -0.013 0.000 0.940 39 K CB 0.362 32.858 32.500 -0.008 0.000 0.983 39 K HN 0.455 nan 8.250 nan 0.000 0.475 40 P HA -0.086 nan 4.420 nan 0.000 0.261 40 P C 0.379 177.697 177.300 0.030 0.000 1.183 40 P CA 0.964 64.085 63.100 0.036 0.000 0.761 40 P CB 0.276 32.002 31.700 0.042 0.000 0.785 41 G N 1.880 110.698 108.800 0.030 0.000 2.153 41 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 41 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 41 G C -0.009 174.899 174.900 0.013 0.000 0.994 41 G CA -0.069 45.045 45.100 0.022 0.000 0.698 41 G HN 0.582 nan 8.290 nan 0.000 0.521 42 Q N -0.523 119.283 119.800 0.011 0.000 2.496 42 Q HA 0.663 5.001 4.340 -0.002 0.000 0.286 42 Q C 0.237 176.234 176.000 -0.005 0.000 1.103 42 Q CA -0.285 55.520 55.803 0.004 0.000 0.813 42 Q CB 1.854 30.596 28.738 0.007 0.000 1.444 42 Q HN 0.534 nan 8.270 nan 0.000 0.443 43 S N 0.026 115.718 115.700 -0.013 0.000 2.632 43 S HA 0.527 4.995 4.470 -0.002 0.000 0.271 43 S C -2.469 172.119 174.600 -0.020 0.000 1.260 43 S CA -1.276 56.904 58.200 -0.033 0.000 1.010 43 S CB 0.502 63.678 63.200 -0.040 0.000 0.965 43 S HN 0.258 nan 8.310 nan 0.000 0.534 44 P HA 0.191 nan 4.420 nan 0.000 0.266 44 P C -0.871 176.469 177.300 0.066 0.000 1.193 44 P CA 0.039 63.140 63.100 0.003 0.000 0.770 44 P CB 0.231 31.851 31.700 -0.135 0.000 0.836 45 K N 1.885 122.366 120.400 0.135 0.000 2.345 45 K HA 0.409 4.728 4.320 -0.002 0.000 0.255 45 K C -0.782 175.911 176.600 0.156 0.000 0.934 45 K CA -1.047 55.314 56.287 0.123 0.000 0.801 45 K CB 1.427 33.958 32.500 0.052 0.000 1.137 45 K HN 0.255 nan 8.250 nan 0.000 0.424 46 L N 4.604 125.847 121.223 0.033 0.000 2.410 46 L HA 0.108 4.446 4.340 -0.002 0.000 0.273 46 L C -0.006 176.721 176.870 -0.237 0.000 1.144 46 L CA 0.647 55.291 54.840 -0.328 0.000 0.863 46 L CB 0.142 41.756 42.059 -0.743 0.000 1.140 46 L HN 0.777 nan 8.230 nan 0.000 0.463 47 L N 5.208 126.309 121.223 -0.203 0.000 2.347 47 L HA 0.305 4.644 4.340 -0.002 0.000 0.196 47 L C -0.020 176.879 176.870 0.048 0.000 1.072 47 L CA 0.084 54.876 54.840 -0.080 0.000 0.817 47 L CB 0.101 42.082 42.059 -0.130 0.000 1.029 47 L HN 0.431 nan 8.230 nan 0.000 0.478 48 I N 0.013 120.611 120.570 0.046 0.000 2.499 48 I HA 0.262 4.431 4.170 -0.002 0.000 0.288 48 I C -1.170 174.996 176.117 0.082 0.000 1.048 48 I CA -0.599 60.770 61.300 0.115 0.000 1.062 48 I CB 1.681 39.812 38.000 0.218 0.000 1.238 48 I HN 0.037 nan 8.210 nan 0.000 0.426 49 Y N 3.364 123.648 120.300 -0.026 0.000 2.524 49 Y HA 0.574 5.123 4.550 -0.002 0.000 0.344 49 Y C 0.299 176.169 175.900 -0.049 0.000 1.012 49 Y CA -1.596 56.459 58.100 -0.075 0.000 1.068 49 Y CB 1.134 39.553 38.460 -0.069 0.000 1.249 49 Y HN 0.555 nan 8.280 nan 0.000 0.468 50 K N 2.895 123.296 120.400 0.002 0.000 3.490 50 K HA -0.234 4.085 4.320 -0.002 0.000 0.273 50 K C 0.247 176.749 176.600 -0.163 0.000 0.916 50 K CA 0.847 57.047 56.287 -0.144 0.000 0.718 50 K CB -1.450 30.955 32.500 -0.158 0.000 1.477 50 K HN 0.896 nan 8.250 nan 0.000 0.452 51 V N -3.139 116.702 119.914 -0.121 0.000 0.449 51 V HA -0.464 3.655 4.120 -0.002 0.000 0.092 51 V C 1.313 177.447 176.094 0.066 0.000 2.531 51 V CA 2.643 64.945 62.300 0.003 0.000 3.708 51 V CB -1.434 30.433 31.823 0.074 0.000 0.981 51 V HN 0.874 nan 8.190 nan 0.000 1.031 52 S N -1.973 113.699 115.700 -0.046 0.000 2.744 52 S HA 0.244 4.713 4.470 -0.002 0.000 0.265 52 S C 0.140 174.658 174.600 -0.136 0.000 1.065 52 S CA 0.093 58.266 58.200 -0.046 0.000 1.191 52 S CB 0.212 63.394 63.200 -0.029 0.000 1.150 52 S HN 0.652 nan 8.310 nan 0.000 0.646 53 N N 2.752 121.256 118.700 -0.327 0.000 2.458 53 N HA 0.252 4.991 4.740 -0.002 0.000 0.270 53 N C -0.641 174.654 175.510 -0.358 0.000 1.102 53 N CA -0.079 52.664 53.050 -0.512 0.000 0.967 53 N CB 1.296 39.093 38.487 -1.150 0.000 1.078 53 N HN 0.381 nan 8.380 nan 0.000 0.471 54 R N 2.151 122.597 120.500 -0.090 0.000 2.312 54 R HA 0.268 4.607 4.340 -0.002 0.000 0.311 54 R C -0.927 175.521 176.300 0.246 0.000 1.004 54 R CA -0.536 55.623 56.100 0.098 0.000 0.902 54 R CB 0.601 30.951 30.300 0.083 0.000 1.073 54 R HN 0.371 nan 8.270 nan 0.000 0.457 55 F N 3.275 123.327 119.950 0.171 0.000 2.397 55 F HA 0.270 4.796 4.527 -0.003 0.000 0.331 55 F C -0.022 175.852 175.800 0.124 0.000 1.090 55 F CA -0.661 57.487 58.000 0.247 0.000 1.065 55 F CB 1.318 40.428 39.000 0.183 0.000 1.184 55 F HN 0.655 nan 8.300 nan 0.000 0.499 56 S N 3.424 118.814 115.700 -0.517 0.000 2.784 56 S HA 0.346 4.814 4.470 -0.002 0.000 0.322 56 S C 0.957 175.377 174.600 -0.301 0.000 1.234 56 S CA 0.224 58.187 58.200 -0.395 0.000 1.064 56 S CB -0.214 62.731 63.200 -0.425 0.000 0.787 56 S HN 2.028 nan 8.310 nan 0.000 0.506 57 G N 1.776 110.514 108.800 -0.103 0.000 2.254 57 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.225 57 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.225 57 G C 0.070 174.992 174.900 0.036 0.000 1.003 57 G CA -0.220 44.863 45.100 -0.028 0.000 0.622 57 G HN 1.298 nan 8.290 nan 0.000 0.507 58 V N 3.530 123.485 119.914 0.069 0.000 2.508 58 V HA 0.392 4.511 4.120 -0.002 0.000 0.281 58 V C -1.092 175.089 176.094 0.146 0.000 1.041 58 V CA -0.955 61.402 62.300 0.095 0.000 1.016 58 V CB 0.943 32.828 31.823 0.102 0.000 0.984 58 V HN 0.216 nan 8.190 nan 0.000 0.478 59 P HA 0.054 nan 4.420 nan 0.000 0.267 59 P C 0.398 177.835 177.300 0.229 0.000 1.201 59 P CA -0.112 63.125 63.100 0.227 0.000 0.775 59 P CB 0.500 32.380 31.700 0.299 0.000 0.854 60 D N 1.099 121.571 120.400 0.119 0.000 2.309 60 D HA -0.119 4.519 4.640 -0.002 0.000 0.212 60 D C 1.636 177.958 176.300 0.037 0.000 0.968 60 D CA 0.998 55.042 54.000 0.073 0.000 0.882 60 D CB -0.132 40.687 40.800 0.031 0.000 0.918 60 D HN 0.391 nan 8.370 nan 0.000 0.503 61 R N -0.434 120.064 120.500 -0.004 0.000 2.189 61 R HA -0.021 4.318 4.340 -0.002 0.000 0.223 61 R C 0.309 176.416 176.300 -0.322 0.000 1.092 61 R CA 0.360 56.343 56.100 -0.195 0.000 0.989 61 R CB -0.127 29.985 30.300 -0.315 0.000 0.876 61 R HN 0.139 nan 8.270 nan 0.000 0.457 62 F N 0.809 120.748 119.950 -0.019 0.000 2.404 62 F HA 0.216 4.742 4.527 -0.002 0.000 0.345 62 F C 0.616 176.384 175.800 -0.052 0.000 1.110 62 F CA -0.510 57.467 58.000 -0.040 0.000 1.130 62 F CB 1.538 40.543 39.000 0.007 0.000 1.129 62 F HN -0.137 nan 8.300 nan 0.000 0.500 63 S N 1.649 117.380 115.700 0.052 0.000 2.556 63 S HA 0.904 5.373 4.470 -0.002 0.000 0.271 63 S C -0.768 173.801 174.600 -0.050 0.000 1.135 63 S CA -0.760 57.443 58.200 0.004 0.000 0.858 63 S CB 1.752 64.936 63.200 -0.025 0.000 1.114 63 S HN 0.936 nan 8.310 nan 0.000 0.468 64 G N 0.522 109.320 108.800 -0.005 0.000 2.482 64 G HA2 0.753 4.712 3.960 -0.002 0.000 0.317 64 G HA3 0.753 4.712 3.960 -0.002 0.000 0.317 64 G C -0.603 174.343 174.900 0.077 0.000 1.241 64 G CA -0.376 44.748 45.100 0.041 0.000 0.967 64 G HN 1.645 nan 8.290 nan 0.000 0.482 65 S N -0.592 115.189 115.700 0.135 0.000 2.656 65 S HA 0.965 5.434 4.470 -0.002 0.000 0.273 65 S C -0.087 174.644 174.600 0.218 0.000 1.168 65 S CA 0.106 58.383 58.200 0.129 0.000 0.817 65 S CB 1.672 64.904 63.200 0.053 0.000 1.146 65 S HN 2.628 nan 8.310 nan 0.000 0.475 66 G N -0.046 108.835 108.800 0.135 0.000 2.381 66 G HA2 0.465 4.424 3.960 -0.002 0.000 0.672 66 G HA3 0.465 4.424 3.960 -0.002 0.000 0.672 66 G C -0.708 174.189 174.900 -0.004 0.000 1.324 66 G CA -0.045 45.073 45.100 0.030 0.000 0.975 66 G HN 2.285 nan 8.290 nan 0.000 0.593 67 S N -1.143 114.389 115.700 -0.280 0.000 2.537 67 S HA 0.883 5.351 4.470 -0.002 0.000 0.270 67 S C 1.134 175.533 174.600 -0.335 0.000 1.142 67 S CA 0.709 58.815 58.200 -0.155 0.000 0.870 67 S CB 1.458 64.621 63.200 -0.062 0.000 1.112 67 S HN 2.979 nan 8.310 nan 0.000 0.466 68 G N 1.689 110.455 108.800 -0.057 0.000 5.260 68 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.276 68 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.276 68 G C 0.870 175.778 174.900 0.012 0.000 1.357 68 G CA 1.515 46.617 45.100 0.002 0.000 1.008 68 G HN 1.757 nan 8.290 nan 0.000 0.777 69 T N -0.427 113.958 114.554 -0.282 0.000 3.046 69 T HA 0.362 4.710 4.350 -0.002 0.000 0.270 69 T C -0.691 173.814 174.700 -0.324 0.000 0.920 69 T CA 1.144 63.166 62.100 -0.131 0.000 0.874 69 T CB 0.175 69.016 68.868 -0.044 0.000 1.214 69 T HN 0.542 nan 8.240 nan 0.000 0.536 70 D N 0.647 120.583 120.400 -0.774 0.000 2.593 70 D HA 0.544 5.183 4.640 -0.002 0.000 0.251 70 D C -1.426 174.423 176.300 -0.751 0.000 1.140 70 D CA -0.378 53.323 54.000 -0.498 0.000 0.855 70 D CB 0.640 41.290 40.800 -0.251 0.000 1.267 70 D HN 0.074 nan 8.370 nan 0.000 0.532 71 F N 1.120 121.145 119.950 0.125 0.000 2.588 71 F HA 0.565 5.091 4.527 -0.002 0.000 0.310 71 F C 0.062 176.057 175.800 0.325 0.000 1.082 71 F CA -0.706 57.419 58.000 0.209 0.000 0.929 71 F CB 2.741 41.866 39.000 0.207 0.000 1.254 71 F HN -0.000 nan 8.300 nan 0.000 0.455 72 T N 3.294 118.130 114.554 0.470 0.000 2.928 72 T HA 0.497 4.846 4.350 -0.002 0.000 0.296 72 T C -1.449 173.217 174.700 -0.057 0.000 1.000 72 T CA -0.447 61.776 62.100 0.206 0.000 0.989 72 T CB 1.658 70.564 68.868 0.064 0.000 1.005 72 T HN 0.469 nan 8.240 nan 0.000 0.442 73 L N 3.285 124.143 121.223 -0.608 0.000 2.289 73 L HA 0.732 5.071 4.340 -0.002 0.000 0.285 73 L C -0.254 176.317 176.870 -0.499 0.000 1.049 73 L CA -0.220 54.062 54.840 -0.931 0.000 0.804 73 L CB 0.892 41.853 42.059 -1.830 0.000 1.195 73 L HN 0.537 nan 8.230 nan 0.000 0.428 74 K N 4.698 124.895 120.400 -0.339 0.000 2.324 74 K HA 0.648 4.967 4.320 -0.002 0.000 0.253 74 K C -1.477 174.961 176.600 -0.270 0.000 0.932 74 K CA -0.435 55.696 56.287 -0.260 0.000 0.799 74 K CB 1.231 33.625 32.500 -0.176 0.000 1.154 74 K HN 0.647 nan 8.250 nan 0.000 0.425 75 I N 3.975 124.352 120.570 -0.323 0.000 2.354 75 I HA 0.112 4.281 4.170 -0.002 0.000 0.286 75 I C 1.082 177.013 176.117 -0.309 0.000 1.007 75 I CA -0.337 60.700 61.300 -0.438 0.000 1.167 75 I CB 1.886 39.587 38.000 -0.498 0.000 1.320 75 I HN 0.817 nan 8.210 nan 0.000 0.458 76 S N 5.956 121.487 115.700 -0.281 0.000 2.371 76 S HA 0.080 4.549 4.470 -0.002 0.000 0.224 76 S C 0.857 175.358 174.600 -0.164 0.000 1.029 76 S CA 0.429 58.518 58.200 -0.185 0.000 0.978 76 S CB 0.010 63.123 63.200 -0.146 0.000 0.833 76 S HN 0.635 nan 8.310 nan 0.000 0.466 77 R N 0.189 120.576 120.500 -0.188 0.000 2.483 77 R HA 0.503 4.841 4.340 -0.002 0.000 0.303 77 R C -1.472 174.730 176.300 -0.164 0.000 0.987 77 R CA -0.599 55.414 56.100 -0.144 0.000 0.881 77 R CB 1.296 31.532 30.300 -0.108 0.000 1.177 77 R HN 0.192 nan 8.270 nan 0.000 0.451 78 M N 2.597 122.118 119.600 -0.131 0.000 2.217 78 M HA 0.122 4.601 4.480 -0.002 0.000 0.352 78 M C -0.415 175.843 176.300 -0.070 0.000 1.376 78 M CA 0.745 55.981 55.300 -0.108 0.000 1.107 78 M CB 0.332 32.883 32.600 -0.081 0.000 1.723 78 M HN 0.500 nan 8.290 nan 0.000 0.461 79 E N 2.552 122.725 120.200 -0.045 0.000 2.249 79 E HA 0.574 4.923 4.350 -0.002 0.000 0.263 79 E C 0.401 177.007 176.600 0.009 0.000 0.950 79 E CA -0.324 56.068 56.400 -0.014 0.000 0.827 79 E CB 1.385 31.088 29.700 0.004 0.000 1.220 79 E HN 0.813 nan 8.360 nan 0.000 0.411 80 A N 1.439 124.259 122.820 0.001 0.000 1.933 80 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 80 A C 1.737 179.333 177.584 0.021 0.000 1.175 80 A CA 1.993 54.027 52.037 -0.005 0.000 0.628 80 A CB -0.664 18.324 19.000 -0.021 0.000 0.814 80 A HN 0.737 nan 8.150 nan 0.000 0.444 81 E N -0.496 119.731 120.200 0.045 0.000 2.511 81 E HA -0.085 4.264 4.350 -0.002 0.000 0.196 81 E C -0.040 176.627 176.600 0.112 0.000 1.066 81 E CA 0.748 57.187 56.400 0.065 0.000 0.871 81 E CB -0.163 29.579 29.700 0.069 0.000 0.863 81 E HN 0.425 nan 8.360 nan 0.000 0.520 82 D N 0.735 121.226 120.400 0.152 0.000 2.328 82 D HA 0.047 4.685 4.640 -0.002 0.000 0.226 82 D C 0.052 176.499 176.300 0.244 0.000 1.066 82 D CA -0.017 54.146 54.000 0.272 0.000 0.861 82 D CB 0.124 41.109 40.800 0.309 0.000 0.912 82 D HN 0.150 nan 8.370 nan 0.000 0.521 83 L N 0.668 121.970 121.223 0.131 0.000 2.483 83 L HA 0.356 4.695 4.340 -0.002 0.000 0.276 83 L C 1.354 178.255 176.870 0.052 0.000 1.213 83 L CA 0.949 55.848 54.840 0.099 0.000 0.843 83 L CB 0.046 42.131 42.059 0.043 0.000 1.107 83 L HN 0.292 nan 8.230 nan 0.000 0.487 84 G N 3.406 112.237 108.800 0.052 0.000 2.325 84 G HA2 0.069 4.028 3.960 -0.002 0.000 0.285 84 G HA3 0.069 4.028 3.960 -0.002 0.000 0.285 84 G C -1.428 173.450 174.900 -0.037 0.000 1.303 84 G CA -0.771 44.314 45.100 -0.024 0.000 0.970 84 G HN 0.455 nan 8.290 nan 0.000 0.490 85 I N 0.708 121.216 120.570 -0.103 0.000 2.354 85 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 85 I C -0.801 175.150 176.117 -0.276 0.000 0.989 85 I CA -0.734 60.476 61.300 -0.150 0.000 1.188 85 I CB 1.446 39.344 38.000 -0.169 0.000 1.342 85 I HN 0.401 nan 8.210 nan 0.000 0.457 86 Y N 5.717 125.920 120.300 -0.162 0.000 2.323 86 Y HA 0.533 5.082 4.550 -0.002 0.000 0.331 86 Y C -0.467 175.370 175.900 -0.104 0.000 1.092 86 Y CA -0.248 57.866 58.100 0.023 0.000 1.150 86 Y CB 0.954 39.487 38.460 0.120 0.000 1.200 86 Y HN 0.307 nan 8.280 nan 0.000 0.472 87 F N 1.763 122.000 119.950 0.479 0.000 2.556 87 F HA 0.506 5.031 4.527 -0.002 0.000 0.314 87 F C -0.343 175.673 175.800 0.360 0.000 1.106 87 F CA -1.336 56.893 58.000 0.382 0.000 0.911 87 F CB 1.217 40.376 39.000 0.264 0.000 1.190 87 F HN 0.526 nan 8.300 nan 0.000 0.448 88 c N 0.447 119.186 118.600 0.231 0.000 2.401 88 c HA 0.825 5.394 4.570 -0.002 0.000 0.365 88 c C 0.203 174.299 174.090 0.009 0.000 1.250 88 c CA -0.824 55.332 56.329 -0.289 0.000 2.131 88 c CB 0.779 42.748 42.510 -0.902 0.000 2.445 88 c HN 0.803 nan 8.230 nan 0.000 0.550 89 S N 1.723 117.348 115.700 -0.125 0.000 2.552 89 S HA 0.448 4.916 4.470 -0.002 0.000 0.314 89 S C -0.425 173.942 174.600 -0.388 0.000 1.099 89 S CA -0.303 57.718 58.200 -0.299 0.000 1.070 89 S CB 0.782 63.910 63.200 -0.119 0.000 0.998 89 S HN 1.044 nan 8.310 nan 0.000 0.474 90 Q N 3.363 122.927 119.800 -0.395 0.000 2.320 90 Q HA 0.104 4.443 4.340 -0.002 0.000 0.311 90 Q C 0.496 176.135 176.000 -0.602 0.000 1.083 90 Q CA 0.983 56.548 55.803 -0.397 0.000 1.001 90 Q CB 0.123 28.731 28.738 -0.217 0.000 1.074 90 Q HN 0.580 nan 8.270 nan 0.000 0.379 91 T N -1.496 112.595 114.554 -0.772 0.000 3.170 91 T HA 0.097 4.446 4.350 -0.002 0.000 0.288 91 T C 1.030 175.167 174.700 -0.939 0.000 0.992 91 T CA 0.137 61.274 62.100 -1.606 0.000 0.909 91 T CB 0.242 67.947 68.868 -1.939 0.000 1.133 91 T HN 0.653 nan 8.240 nan 0.000 0.530 92 T N 0.992 115.280 114.554 -0.444 0.000 3.043 92 T HA 0.090 4.439 4.350 -0.002 0.000 0.263 92 T C 0.252 174.711 174.700 -0.401 0.000 1.094 92 T CA 0.343 62.246 62.100 -0.328 0.000 1.127 92 T CB -0.218 68.562 68.868 -0.145 0.000 0.905 92 T HN 0.559 nan 8.240 nan 0.000 0.490 93 H N 0.435 119.537 119.070 0.053 0.000 2.600 93 H HA 0.510 5.065 4.556 -0.002 0.000 0.357 93 H C -0.923 174.563 175.328 0.265 0.000 1.106 93 H CA -0.698 55.427 56.048 0.128 0.000 1.193 93 H CB 1.927 31.734 29.762 0.075 0.000 1.594 93 H HN 0.011 nan 8.280 nan 0.000 0.526 94 V N 5.272 125.370 119.914 0.307 0.000 2.465 94 V HA 0.151 4.270 4.120 -0.002 0.000 0.279 94 V C -1.550 174.606 176.094 0.103 0.000 1.045 94 V CA -1.258 61.132 62.300 0.150 0.000 0.938 94 V CB 0.975 32.779 31.823 -0.032 0.000 0.986 94 V HN 0.649 nan 8.190 nan 0.000 0.467 95 P HA 0.146 nan 4.420 nan 0.000 0.275 95 P C -0.883 176.531 177.300 0.189 0.000 1.227 95 P CA -0.553 62.575 63.100 0.047 0.000 0.781 95 P CB 0.460 32.173 31.700 0.022 0.000 0.906 96 W N 2.267 123.512 121.300 -0.092 0.000 2.251 96 W HA 0.251 4.909 4.660 -0.002 0.000 0.327 96 W C 0.818 177.195 176.519 -0.237 0.000 1.361 96 W CA -0.043 57.191 57.345 -0.186 0.000 1.234 96 W CB -0.458 28.862 29.460 -0.233 0.000 1.212 96 W HN 0.333 nan 8.180 nan 0.000 0.557 97 T N 0.513 114.996 114.554 -0.118 0.000 2.916 97 T HA 0.808 5.157 4.350 -0.002 0.000 0.292 97 T C -0.932 173.553 174.700 -0.358 0.000 1.055 97 T CA -0.810 61.216 62.100 -0.123 0.000 1.009 97 T CB 1.758 70.631 68.868 0.009 0.000 1.118 97 T HN 0.043 nan 8.240 nan 0.000 0.497 98 F N -0.139 119.829 119.950 0.031 0.000 2.556 98 F HA 0.710 5.236 4.527 -0.002 0.000 0.327 98 F C 1.180 177.033 175.800 0.089 0.000 1.059 98 F CA -0.794 57.227 58.000 0.036 0.000 0.953 98 F CB 1.608 40.604 39.000 -0.006 0.000 1.227 98 F HN 0.995 nan 8.300 nan 0.000 0.478 99 G N -0.122 108.880 108.800 0.336 0.000 2.606 99 G HA2 0.378 4.337 3.960 -0.002 0.000 0.252 99 G HA3 0.378 4.337 3.960 -0.002 0.000 0.252 99 G C 0.932 176.066 174.900 0.390 0.000 1.206 99 G CA -0.201 45.070 45.100 0.285 0.000 0.861 99 G HN 0.944 nan 8.290 nan 0.000 0.561 100 G N -0.922 108.038 108.800 0.268 0.000 2.509 100 G HA2 0.447 4.406 3.960 -0.002 0.000 0.218 100 G HA3 0.447 4.406 3.960 -0.002 0.000 0.218 100 G C 0.982 176.017 174.900 0.224 0.000 1.124 100 G CA 0.993 46.245 45.100 0.253 0.000 0.776 100 G HN 1.988 nan 8.290 nan 0.000 0.547 101 G N -2.318 106.517 108.800 0.058 0.000 2.617 101 G HA2 0.234 4.192 3.960 -0.002 0.000 0.686 101 G HA3 0.234 4.192 3.960 -0.002 0.000 0.686 101 G C -0.706 174.105 174.900 -0.148 0.000 1.214 101 G CA -0.371 44.486 45.100 -0.406 0.000 0.796 101 G HN 0.585 nan 8.290 nan 0.000 0.654 102 T N 1.358 115.829 114.554 -0.138 0.000 2.864 102 T HA 0.470 4.819 4.350 -0.002 0.000 0.299 102 T C 0.218 174.942 174.700 0.039 0.000 1.011 102 T CA -0.578 61.526 62.100 0.008 0.000 0.975 102 T CB 1.403 70.316 68.868 0.075 0.000 0.962 102 T HN 0.728 nan 8.240 nan 0.000 0.448 103 K N 3.962 124.380 120.400 0.029 0.000 2.338 103 K HA 0.360 4.679 4.320 -0.002 0.000 0.290 103 K C -0.712 175.954 176.600 0.110 0.000 1.069 103 K CA -0.556 55.770 56.287 0.065 0.000 0.941 103 K CB 0.244 32.774 32.500 0.049 0.000 1.023 103 K HN 0.353 nan 8.250 nan 0.000 0.477 104 L N 5.071 126.402 121.223 0.181 0.000 2.257 104 L HA 0.258 4.597 4.340 -0.002 0.000 0.290 104 L C -0.648 176.310 176.870 0.148 0.000 1.044 104 L CA 0.230 55.173 54.840 0.171 0.000 0.810 104 L CB 1.113 43.338 42.059 0.276 0.000 1.193 104 L HN 0.682 nan 8.230 nan 0.000 0.425 105 E N 4.793 125.066 120.200 0.122 0.000 2.207 105 E HA 0.446 4.795 4.350 -0.002 0.000 0.270 105 E C -0.960 175.705 176.600 0.108 0.000 0.927 105 E CA -0.844 55.638 56.400 0.137 0.000 0.799 105 E CB 2.558 32.373 29.700 0.191 0.000 1.172 105 E HN 0.429 nan 8.360 nan 0.000 0.404 106 I N 2.068 122.686 120.570 0.081 0.000 2.331 106 I HA 0.147 4.316 4.170 -0.002 0.000 0.292 106 I C 0.214 176.321 176.117 -0.017 0.000 0.998 106 I CA -0.344 60.963 61.300 0.011 0.000 1.267 106 I CB 0.873 38.846 38.000 -0.045 0.000 1.386 106 I HN 0.181 nan 8.210 nan 0.000 0.476 107 K N 7.778 128.161 120.400 -0.030 0.000 2.267 107 K HA 0.384 4.703 4.320 -0.002 0.000 0.282 107 K C -0.378 176.070 176.600 -0.254 0.000 1.078 107 K CA -0.514 55.734 56.287 -0.064 0.000 0.903 107 K CB 0.558 33.093 32.500 0.059 0.000 1.111 107 K HN 0.618 nan 8.250 nan 0.000 0.475 108 R N 2.003 122.126 120.500 -0.628 0.000 2.960 108 R HA 0.657 4.996 4.340 -0.002 0.000 0.249 108 R C -0.827 175.283 176.300 -0.317 0.000 1.192 108 R CA -1.043 54.789 56.100 -0.447 0.000 1.035 108 R CB 0.656 30.685 30.300 -0.452 0.000 1.234 108 R HN 0.364 nan 8.270 nan 0.000 0.493 109 A N 0.952 123.691 122.820 -0.136 0.000 2.483 109 A HA 0.133 4.452 4.320 -0.002 0.000 0.238 109 A C -0.512 177.128 177.584 0.094 0.000 1.070 109 A CA -0.230 51.805 52.037 -0.002 0.000 0.770 109 A CB -0.151 18.852 19.000 0.005 0.000 1.008 109 A HN 0.704 nan 8.150 nan 0.000 0.497 110 D N 0.349 120.862 120.400 0.189 0.000 2.472 110 D HA 0.410 5.049 4.640 -0.002 0.000 0.237 110 D C 0.135 176.580 176.300 0.240 0.000 1.141 110 D CA 1.560 55.733 54.000 0.288 0.000 0.875 110 D CB 0.856 41.786 40.800 0.218 0.000 1.192 110 D HN 0.752 nan 8.370 nan 0.000 0.450 111 A N 1.073 124.085 122.820 0.320 0.000 2.427 111 A HA 0.667 4.986 4.320 -0.002 0.000 0.298 111 A C -0.522 177.192 177.584 0.217 0.000 1.036 111 A CA -0.680 51.491 52.037 0.223 0.000 0.701 111 A CB 1.513 20.618 19.000 0.175 0.000 1.250 111 A HN 0.528 nan 8.150 nan 0.000 0.412 112 A N 3.791 126.687 122.820 0.127 0.000 2.354 112 A HA 0.758 5.076 4.320 -0.002 0.000 0.269 112 A C -2.299 175.266 177.584 -0.031 0.000 1.109 112 A CA -1.427 50.630 52.037 0.034 0.000 0.800 112 A CB -0.250 18.787 19.000 0.062 0.000 1.045 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.271 113 P C -0.470 176.792 177.300 -0.063 0.000 1.218 113 P CA 0.101 63.166 63.100 -0.058 0.000 0.780 113 P CB 0.593 32.174 31.700 -0.199 0.000 0.901 114 T N 1.847 116.368 114.554 -0.055 0.000 2.743 114 T HA 0.314 4.663 4.350 -0.002 0.000 0.292 114 T C 0.102 174.746 174.700 -0.093 0.000 0.972 114 T CA -0.347 61.721 62.100 -0.054 0.000 0.967 114 T CB 0.390 69.248 68.868 -0.017 0.000 0.926 114 T HN 0.075 nan 8.240 nan 0.000 0.459 115 V N 3.627 123.491 119.914 -0.083 0.000 2.427 115 V HA 0.576 4.695 4.120 -0.002 0.000 0.286 115 V C 0.121 176.183 176.094 -0.053 0.000 1.034 115 V CA -0.617 61.627 62.300 -0.094 0.000 0.893 115 V CB 1.681 33.433 31.823 -0.118 0.000 0.982 115 V HN 0.940 nan 8.190 nan 0.000 0.452 116 S N 4.746 120.438 115.700 -0.013 0.000 2.538 116 S HA 0.691 5.159 4.470 -0.002 0.000 0.288 116 S C -0.642 173.845 174.600 -0.188 0.000 1.108 116 S CA -0.431 57.694 58.200 -0.124 0.000 0.971 116 S CB 2.001 65.151 63.200 -0.082 0.000 1.041 116 S HN 0.664 nan 8.310 nan 0.000 0.483 117 I N 2.559 122.940 120.570 -0.315 0.000 2.493 117 I HA 0.611 4.780 4.170 -0.002 0.000 0.298 117 I C -1.843 174.025 176.117 -0.416 0.000 0.998 117 I CA -1.070 60.150 61.300 -0.133 0.000 1.137 117 I CB 0.885 38.965 38.000 0.134 0.000 1.310 117 I HN 0.560 nan 8.210 nan 0.000 0.445 118 F N 7.314 127.339 119.950 0.125 0.000 2.499 118 F HA 0.502 5.028 4.527 -0.002 0.000 0.333 118 F C -2.231 173.482 175.800 -0.146 0.000 1.138 118 F CA -2.267 55.713 58.000 -0.033 0.000 0.945 118 F CB 1.090 40.074 39.000 -0.027 0.000 1.181 118 F HN 0.254 nan 8.300 nan 0.000 0.435 119 P HA 0.108 nan 4.420 nan 0.000 0.269 119 P C -2.498 174.644 177.300 -0.264 0.000 1.217 119 P CA -0.906 61.849 63.100 -0.574 0.000 0.783 119 P CB -0.036 31.165 31.700 -0.831 0.000 0.898 120 P HA 0.009 nan 4.420 nan 0.000 0.267 120 P C -0.088 177.080 177.300 -0.219 0.000 1.200 120 P CA 0.201 63.103 63.100 -0.329 0.000 0.772 120 P CB 0.123 31.469 31.700 -0.590 0.000 0.855 121 S N 0.843 116.447 115.700 -0.159 0.000 2.592 121 S HA 0.134 4.602 4.470 -0.002 0.000 0.271 121 S C 1.264 175.809 174.600 -0.091 0.000 1.326 121 S CA -0.279 57.856 58.200 -0.109 0.000 1.024 121 S CB 0.533 63.676 63.200 -0.095 0.000 0.921 121 S HN 0.312 nan 8.310 nan 0.000 0.527 122 S N 1.599 117.264 115.700 -0.059 0.000 2.383 122 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 122 S C 2.045 176.622 174.600 -0.038 0.000 1.030 122 S CA 1.435 59.613 58.200 -0.037 0.000 1.002 122 S CB -0.490 62.697 63.200 -0.021 0.000 0.829 122 S HN 0.905 nan 8.310 nan 0.000 0.467 123 E N 1.471 121.644 120.200 -0.046 0.000 2.150 123 E HA -0.207 4.141 4.350 -0.002 0.000 0.193 123 E C 2.034 178.605 176.600 -0.048 0.000 0.985 123 E CA 0.818 57.192 56.400 -0.042 0.000 0.814 123 E CB -0.435 29.238 29.700 -0.044 0.000 0.752 123 E HN 0.613 nan 8.360 nan 0.000 0.466 124 Q N 0.808 120.569 119.800 -0.066 0.000 2.083 124 Q HA -0.032 4.307 4.340 -0.002 0.000 0.198 124 Q C 2.511 178.471 176.000 -0.066 0.000 0.969 124 Q CA 0.620 56.379 55.803 -0.074 0.000 0.838 124 Q CB 0.021 28.698 28.738 -0.102 0.000 0.900 124 Q HN 0.283 nan 8.270 nan 0.000 0.436 125 L N 0.169 121.350 121.223 -0.070 0.000 2.127 125 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 125 L C 2.302 179.163 176.870 -0.014 0.000 1.089 125 L CA 1.321 56.137 54.840 -0.040 0.000 0.757 125 L CB -0.414 41.633 42.059 -0.021 0.000 0.899 125 L HN 0.263 nan 8.230 nan 0.000 0.434 126 T N -1.121 113.423 114.554 -0.018 0.000 2.915 126 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 126 T C 1.769 176.463 174.700 -0.010 0.000 1.071 126 T CA 1.485 63.579 62.100 -0.010 0.000 1.132 126 T CB -0.093 68.767 68.868 -0.013 0.000 0.878 126 T HN 0.495 nan 8.240 nan 0.000 0.479 127 S N -0.190 115.499 115.700 -0.018 0.000 2.557 127 S HA 0.480 4.948 4.470 -0.002 0.000 0.223 127 S C 1.597 176.189 174.600 -0.014 0.000 0.969 127 S CA 0.198 58.388 58.200 -0.017 0.000 0.927 127 S CB 0.357 63.543 63.200 -0.023 0.000 0.806 127 S HN 0.613 nan 8.310 nan 0.000 0.489 128 G N 0.008 108.802 108.800 -0.010 0.000 2.157 128 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.239 128 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.239 128 G C 0.226 175.121 174.900 -0.008 0.000 0.982 128 G CA -0.374 44.725 45.100 -0.002 0.000 0.650 128 G HN 1.090 nan 8.290 nan 0.000 0.527 129 G N -1.023 107.759 108.800 -0.030 0.000 2.498 129 G HA2 0.916 4.875 3.960 -0.002 0.000 0.312 129 G HA3 0.916 4.875 3.960 -0.002 0.000 0.312 129 G C -0.491 174.351 174.900 -0.097 0.000 1.230 129 G CA -0.124 44.946 45.100 -0.050 0.000 0.968 129 G HN 1.694 nan 8.290 nan 0.000 0.481 130 A N 0.581 123.322 122.820 -0.132 0.000 2.530 130 A HA 0.685 5.004 4.320 -0.002 0.000 0.279 130 A C -0.411 177.017 177.584 -0.261 0.000 1.109 130 A CA -0.452 51.422 52.037 -0.272 0.000 0.763 130 A CB 1.122 19.893 19.000 -0.382 0.000 1.257 130 A HN 0.730 nan 8.150 nan 0.000 0.424 131 S N 1.167 116.720 115.700 -0.246 0.000 2.433 131 S HA 0.533 5.001 4.470 -0.002 0.000 0.310 131 S C -0.128 174.357 174.600 -0.192 0.000 1.097 131 S CA -0.470 57.614 58.200 -0.193 0.000 1.103 131 S CB 1.346 64.468 63.200 -0.129 0.000 0.992 131 S HN 0.631 nan 8.310 nan 0.000 0.469 132 V N 4.467 124.271 119.914 -0.183 0.000 2.350 132 V HA 0.404 4.523 4.120 -0.002 0.000 0.276 132 V C -0.065 176.107 176.094 0.130 0.000 1.028 132 V CA -0.595 61.693 62.300 -0.020 0.000 0.860 132 V CB 1.177 33.006 31.823 0.010 0.000 0.990 132 V HN 0.641 nan 8.190 nan 0.000 0.453 133 V N 4.401 124.501 119.914 0.310 0.000 2.547 133 V HA 0.648 4.767 4.120 -0.002 0.000 0.299 133 V C -0.122 176.335 176.094 0.605 0.000 1.040 133 V CA -0.382 62.162 62.300 0.406 0.000 0.913 133 V CB 1.741 33.701 31.823 0.229 0.000 0.992 133 V HN 1.070 nan 8.190 nan 0.000 0.449 134 c N 5.416 124.358 118.600 0.571 0.000 3.082 134 c HA 0.819 5.387 4.570 -0.002 0.000 0.324 134 c C -1.744 172.532 174.090 0.310 0.000 1.210 134 c CA -0.651 55.915 56.329 0.395 0.000 1.366 134 c CB 1.255 43.821 42.510 0.092 0.000 1.756 134 c HN 0.900 nan 8.230 nan 0.000 0.485 135 F N 6.026 126.021 119.950 0.075 0.000 3.395 135 F HA 0.627 5.153 4.527 -0.002 0.000 0.382 135 F C -2.004 173.840 175.800 0.074 0.000 1.264 135 F CA -0.681 57.396 58.000 0.129 0.000 1.277 135 F CB 0.583 39.757 39.000 0.289 0.000 1.780 135 F HN 0.468 nan 8.300 nan 0.000 0.691 136 L N 5.383 126.261 121.223 -0.576 0.000 2.294 136 L HA 0.441 4.780 4.340 -0.002 0.000 0.283 136 L C -0.144 176.449 176.870 -0.461 0.000 1.015 136 L CA -0.322 54.279 54.840 -0.400 0.000 0.831 136 L CB 1.508 43.397 42.059 -0.282 0.000 1.217 136 L HN 0.595 nan 8.230 nan 0.000 0.420 137 N N 3.100 121.535 118.700 -0.442 0.000 2.400 137 N HA 0.262 5.000 4.740 -0.002 0.000 0.288 137 N C -0.442 175.022 175.510 -0.077 0.000 1.024 137 N CA -0.463 52.374 53.050 -0.356 0.000 0.894 137 N CB 0.702 39.006 38.487 -0.306 0.000 1.173 137 N HN 0.564 nan 8.380 nan 0.000 0.487 138 N N 1.984 120.614 118.700 -0.116 0.000 2.740 138 N HA -0.208 4.531 4.740 -0.002 0.000 0.248 138 N C -0.815 174.692 175.510 -0.005 0.000 1.062 138 N CA 0.788 53.784 53.050 -0.089 0.000 0.704 138 N CB -1.861 36.609 38.487 -0.028 0.000 0.968 138 N HN 0.458 nan 8.380 nan 0.000 0.547 139 F N -1.252 118.679 119.950 -0.033 0.000 2.459 139 F HA 0.517 5.043 4.527 -0.002 0.000 0.346 139 F C 0.757 176.708 175.800 0.252 0.000 1.128 139 F CA -0.956 57.019 58.000 -0.042 0.000 1.268 139 F CB 0.413 39.193 39.000 -0.366 0.000 1.161 139 F HN 0.057 nan 8.300 nan 0.000 0.583 140 Y N 3.441 123.886 120.300 0.242 0.000 2.446 140 Y HA 0.549 5.097 4.550 -0.002 0.000 0.338 140 Y C -2.480 173.721 175.900 0.502 0.000 1.055 140 Y CA -2.637 55.698 58.100 0.393 0.000 1.101 140 Y CB 2.069 40.669 38.460 0.233 0.000 1.221 140 Y HN 0.413 nan 8.280 nan 0.000 0.460 141 P HA 0.199 nan 4.420 nan 0.000 0.293 141 P C -0.125 177.219 177.300 0.074 0.000 1.304 141 P CA -0.360 62.403 63.100 -0.563 0.000 0.767 141 P CB 0.987 32.329 31.700 -0.597 0.000 1.247 142 K N -0.675 119.559 120.400 -0.277 0.000 2.147 142 K HA -0.078 4.240 4.320 -0.002 0.000 0.205 142 K C -0.254 176.439 176.600 0.155 0.000 1.049 142 K CA 1.033 57.137 56.287 -0.305 0.000 0.936 142 K CB -0.421 31.495 32.500 -0.974 0.000 0.722 142 K HN 0.427 nan 8.250 nan 0.000 0.446 143 D N 1.101 121.510 120.400 0.015 0.000 2.382 143 D HA 0.095 4.733 4.640 -0.002 0.000 0.259 143 D C -0.456 175.905 176.300 0.102 0.000 1.224 143 D CA 0.607 54.625 54.000 0.030 0.000 0.894 143 D CB 0.610 41.373 40.800 -0.062 0.000 1.127 143 D HN 0.175 nan 8.370 nan 0.000 0.487 144 I N 2.188 122.843 120.570 0.140 0.000 2.827 144 I HA 0.250 4.419 4.170 -0.002 0.000 0.298 144 I C -1.331 174.810 176.117 0.040 0.000 1.235 144 I CA -0.787 60.515 61.300 0.003 0.000 1.021 144 I CB 2.236 40.004 38.000 -0.386 0.000 1.259 144 I HN 0.045 nan 8.210 nan 0.000 0.427 145 N N 4.400 123.078 118.700 -0.036 0.000 2.321 145 N HA 0.684 5.423 4.740 -0.002 0.000 0.299 145 N C -1.785 173.671 175.510 -0.090 0.000 1.048 145 N CA -0.317 52.719 53.050 -0.022 0.000 0.836 145 N CB 2.176 40.654 38.487 -0.015 0.000 1.269 145 N HN 0.250 nan 8.380 nan 0.000 0.486 146 V N 2.760 122.626 119.914 -0.081 0.000 2.495 146 V HA 0.490 4.609 4.120 -0.002 0.000 0.298 146 V C -0.177 175.849 176.094 -0.113 0.000 1.031 146 V CA -0.853 61.352 62.300 -0.159 0.000 0.871 146 V CB 1.608 33.313 31.823 -0.197 0.000 0.988 146 V HN 0.592 nan 8.190 nan 0.000 0.432 147 K N 3.439 123.732 120.400 -0.179 0.000 2.345 147 K HA 0.444 4.762 4.320 -0.002 0.000 0.255 147 K C -1.844 174.652 176.600 -0.173 0.000 0.934 147 K CA -0.555 55.677 56.287 -0.092 0.000 0.801 147 K CB 1.577 34.045 32.500 -0.053 0.000 1.137 147 K HN 0.654 nan 8.250 nan 0.000 0.424 148 W N 3.494 124.795 121.300 0.001 0.000 2.469 148 W HA 0.384 5.043 4.660 -0.002 0.000 0.320 148 W C -0.137 176.370 176.519 -0.020 0.000 1.086 148 W CA -0.584 56.766 57.345 0.009 0.000 1.211 148 W CB 1.465 30.946 29.460 0.035 0.000 1.298 148 W HN 0.261 nan 8.180 nan 0.000 0.525 149 K N 4.300 124.835 120.400 0.226 0.000 2.426 149 K HA 0.521 4.840 4.320 -0.002 0.000 0.254 149 K C -0.980 175.611 176.600 -0.014 0.000 0.936 149 K CA -0.761 55.565 56.287 0.064 0.000 0.801 149 K CB 1.878 34.372 32.500 -0.010 0.000 1.139 149 K HN 0.355 nan 8.250 nan 0.000 0.424 150 I N 3.073 123.556 120.570 -0.146 0.000 2.355 150 I HA 0.105 4.274 4.170 -0.002 0.000 0.288 150 I C -0.354 175.535 176.117 -0.379 0.000 0.999 150 I CA -0.390 60.662 61.300 -0.414 0.000 1.163 150 I CB 1.314 38.999 38.000 -0.526 0.000 1.316 150 I HN 0.672 nan 8.210 nan 0.000 0.454 151 D N 5.359 125.540 120.400 -0.364 0.000 2.772 151 D HA -0.196 4.443 4.640 -0.002 0.000 0.233 151 D C 1.152 177.373 176.300 -0.132 0.000 1.143 151 D CA 1.646 55.524 54.000 -0.203 0.000 0.700 151 D CB -0.892 39.839 40.800 -0.114 0.000 1.076 151 D HN 1.151 nan 8.370 nan 0.000 0.430 152 G N -1.469 107.255 108.800 -0.126 0.000 2.159 152 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.256 152 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.256 152 G C 0.288 175.148 174.900 -0.066 0.000 0.977 152 G CA 0.538 45.589 45.100 -0.080 0.000 0.652 152 G HN 0.576 nan 8.290 nan 0.000 0.531 153 S N -0.003 115.647 115.700 -0.084 0.000 2.454 153 S HA 0.522 4.991 4.470 -0.002 0.000 0.306 153 S C -0.053 174.517 174.600 -0.049 0.000 1.100 153 S CA -0.616 57.546 58.200 -0.063 0.000 1.087 153 S CB 2.219 65.376 63.200 -0.071 0.000 1.019 153 S HN 0.455 nan 8.310 nan 0.000 0.480 154 E N 1.455 121.644 120.200 -0.017 0.000 2.384 154 E HA 0.161 4.510 4.350 -0.002 0.000 0.266 154 E C -0.215 176.398 176.600 0.021 0.000 1.012 154 E CA -0.120 56.290 56.400 0.017 0.000 0.901 154 E CB 0.491 30.204 29.700 0.021 0.000 0.967 154 E HN 0.282 nan 8.360 nan 0.000 0.435 155 R N 2.534 123.074 120.500 0.066 0.000 2.534 155 R HA 0.177 4.516 4.340 -0.002 0.000 0.301 155 R C -0.180 176.176 176.300 0.094 0.000 0.961 155 R CA -0.059 56.073 56.100 0.053 0.000 0.871 155 R CB 1.092 31.407 30.300 0.025 0.000 1.170 155 R HN 0.621 nan 8.270 nan 0.000 0.446 156 Q N 1.261 121.096 119.800 0.058 0.000 2.288 156 Q HA 0.182 4.521 4.340 -0.002 0.000 0.256 156 Q C -0.298 175.726 176.000 0.039 0.000 0.835 156 Q CA -0.228 55.617 55.803 0.070 0.000 0.958 156 Q CB 0.604 29.380 28.738 0.063 0.000 1.125 156 Q HN 0.480 nan 8.270 nan 0.000 0.513 157 N N 0.546 119.256 118.700 0.016 0.000 2.497 157 N HA 0.180 4.918 4.740 -0.002 0.000 0.268 157 N C 0.540 176.036 175.510 -0.024 0.000 1.171 157 N CA 1.615 54.667 53.050 0.004 0.000 0.948 157 N CB 0.751 39.241 38.487 0.006 0.000 1.069 157 N HN 0.326 nan 8.380 nan 0.000 0.460 158 G N 1.510 110.297 108.800 -0.022 0.000 2.137 158 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.237 158 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.237 158 G C -0.518 174.335 174.900 -0.079 0.000 1.002 158 G CA 0.302 45.374 45.100 -0.046 0.000 0.702 158 G HN 0.572 nan 8.290 nan 0.000 0.515 159 V N 1.270 121.158 119.914 -0.043 0.000 2.370 159 V HA 0.645 4.763 4.120 -0.002 0.000 0.279 159 V C 0.574 176.695 176.094 0.046 0.000 1.029 159 V CA -0.553 61.733 62.300 -0.024 0.000 0.870 159 V CB 1.608 33.462 31.823 0.052 0.000 0.984 159 V HN 0.305 nan 8.190 nan 0.000 0.451 160 L N 5.425 126.680 121.223 0.052 0.000 2.333 160 L HA 0.599 4.938 4.340 -0.002 0.000 0.280 160 L C -0.381 176.557 176.870 0.115 0.000 1.004 160 L CA -0.493 54.396 54.840 0.082 0.000 0.820 160 L CB 1.744 43.838 42.059 0.058 0.000 1.247 160 L HN 0.563 nan 8.230 nan 0.000 0.416 161 N N 1.623 120.408 118.700 0.141 0.000 2.405 161 N HA 0.554 5.293 4.740 -0.002 0.000 0.299 161 N C -1.011 174.608 175.510 0.181 0.000 1.075 161 N CA -0.369 52.751 53.050 0.115 0.000 0.884 161 N CB 2.261 40.826 38.487 0.130 0.000 1.194 161 N HN 0.428 nan 8.380 nan 0.000 0.491 162 S N 0.701 116.452 115.700 0.085 0.000 2.543 162 S HA 0.476 4.945 4.470 -0.002 0.000 0.271 162 S C -1.656 173.052 174.600 0.179 0.000 1.148 162 S CA -0.740 57.610 58.200 0.250 0.000 0.914 162 S CB 0.734 64.044 63.200 0.184 0.000 1.096 162 S HN 0.406 nan 8.310 nan 0.000 0.471 163 W N 2.812 124.204 121.300 0.153 0.000 2.516 163 W HA 0.372 5.031 4.660 -0.002 0.000 0.343 163 W C 0.743 177.364 176.519 0.170 0.000 1.094 163 W CA -0.691 56.764 57.345 0.184 0.000 1.250 163 W CB 1.746 31.304 29.460 0.163 0.000 1.308 163 W HN 0.777 nan 8.180 nan 0.000 0.588 164 T N -1.012 113.770 114.554 0.380 0.000 2.849 164 T HA 0.114 4.463 4.350 -0.002 0.000 0.284 164 T C 0.074 174.970 174.700 0.327 0.000 1.004 164 T CA -0.694 61.578 62.100 0.286 0.000 1.021 164 T CB 1.165 70.154 68.868 0.200 0.000 1.013 164 T HN 0.203 nan 8.240 nan 0.000 0.527 165 D N 1.360 121.890 120.400 0.216 0.000 2.399 165 D HA 0.044 4.682 4.640 -0.002 0.000 0.241 165 D C 0.500 176.837 176.300 0.062 0.000 1.133 165 D CA 0.055 54.158 54.000 0.173 0.000 0.890 165 D CB 0.627 41.493 40.800 0.109 0.000 1.201 165 D HN 0.660 nan 8.370 nan 0.000 0.432 166 Q N 1.168 120.928 119.800 -0.067 0.000 2.333 166 Q HA -0.087 4.252 4.340 -0.002 0.000 0.299 166 Q C -0.550 175.334 176.000 -0.194 0.000 1.067 166 Q CA 0.178 55.742 55.803 -0.397 0.000 0.943 166 Q CB 0.569 29.000 28.738 -0.511 0.000 1.233 166 Q HN 0.333 nan 8.270 nan 0.000 0.401 167 D N 0.746 121.020 120.400 -0.210 0.000 2.345 167 D HA 0.060 4.698 4.640 -0.002 0.000 0.247 167 D C 0.217 176.470 176.300 -0.078 0.000 1.108 167 D CA 0.093 54.031 54.000 -0.104 0.000 0.894 167 D CB 1.020 41.767 40.800 -0.090 0.000 1.203 167 D HN 0.488 nan 8.370 nan 0.000 0.430 168 S N 2.147 117.825 115.700 -0.037 0.000 2.453 168 S HA -0.101 4.367 4.470 -0.002 0.000 0.231 168 S C 1.582 176.171 174.600 -0.018 0.000 1.005 168 S CA 0.586 58.775 58.200 -0.018 0.000 0.949 168 S CB -0.063 63.138 63.200 0.001 0.000 0.774 168 S HN 0.611 nan 8.310 nan 0.000 0.510 169 K N 1.339 121.724 120.400 -0.024 0.000 2.306 169 K HA 0.064 4.383 4.320 -0.002 0.000 0.200 169 K C 0.564 177.144 176.600 -0.034 0.000 1.083 169 K CA 1.280 57.555 56.287 -0.021 0.000 0.959 169 K CB -0.219 32.275 32.500 -0.010 0.000 0.994 169 K HN 0.329 nan 8.250 nan 0.000 0.492 170 D N 0.071 120.443 120.400 -0.047 0.000 2.407 170 D HA 0.096 4.735 4.640 -0.002 0.000 0.208 170 D C -0.222 176.023 176.300 -0.092 0.000 1.083 170 D CA 0.229 54.195 54.000 -0.057 0.000 0.844 170 D CB 0.582 41.358 40.800 -0.040 0.000 0.967 170 D HN 0.127 nan 8.370 nan 0.000 0.506 171 S N -0.906 114.724 115.700 -0.116 0.000 3.586 171 S HA -0.162 4.306 4.470 -0.002 0.000 0.309 171 S C 0.438 174.911 174.600 -0.211 0.000 1.195 171 S CA 0.901 58.998 58.200 -0.172 0.000 0.895 171 S CB -2.794 60.298 63.200 -0.180 0.000 0.983 171 S HN 0.829 nan 8.310 nan 0.000 0.563 172 T N -1.345 113.090 114.554 -0.198 0.000 2.936 172 T HA 0.773 5.121 4.350 -0.002 0.000 0.282 172 T C -0.315 174.148 174.700 -0.394 0.000 1.003 172 T CA -0.692 61.295 62.100 -0.189 0.000 1.005 172 T CB 1.096 69.900 68.868 -0.107 0.000 1.097 172 T HN 0.162 nan 8.240 nan 0.000 0.532 173 Y N -0.437 119.657 120.300 -0.343 0.000 2.496 173 Y HA 0.670 5.219 4.550 -0.002 0.000 0.331 173 Y C 0.684 176.094 175.900 -0.817 0.000 1.140 173 Y CA -0.728 57.074 58.100 -0.496 0.000 1.166 173 Y CB 2.379 40.528 38.460 -0.519 0.000 1.249 173 Y HN 0.757 nan 8.280 nan 0.000 0.479 174 S N 1.880 117.455 115.700 -0.208 0.000 2.599 174 S HA 0.809 5.278 4.470 -0.002 0.000 0.287 174 S C -1.266 173.382 174.600 0.080 0.000 1.105 174 S CA -0.843 57.297 58.200 -0.101 0.000 0.899 174 S CB 1.803 65.026 63.200 0.039 0.000 1.100 174 S HN 0.577 nan 8.310 nan 0.000 0.482 175 M N 0.379 119.999 119.600 0.034 0.000 2.465 175 M HA 0.721 5.200 4.480 -0.002 0.000 0.284 175 M C -1.147 175.139 176.300 -0.023 0.000 1.212 175 M CA -0.556 54.624 55.300 -0.201 0.000 0.910 175 M CB 1.809 33.807 32.600 -1.003 0.000 1.725 175 M HN 0.411 nan 8.290 nan 0.000 0.477 176 S N 1.088 116.818 115.700 0.050 0.000 2.454 176 S HA 0.828 5.297 4.470 -0.002 0.000 0.306 176 S C -0.685 173.968 174.600 0.089 0.000 1.100 176 S CA -0.582 57.732 58.200 0.190 0.000 1.087 176 S CB 1.603 64.942 63.200 0.233 0.000 1.019 176 S HN 0.942 nan 8.310 nan 0.000 0.480 177 S N 1.990 117.801 115.700 0.186 0.000 2.449 177 S HA 0.650 5.119 4.470 -0.002 0.000 0.310 177 S C -0.843 174.031 174.600 0.455 0.000 1.096 177 S CA -0.439 57.942 58.200 0.301 0.000 1.095 177 S CB 0.719 64.128 63.200 0.349 0.000 1.007 177 S HN 0.804 nan 8.310 nan 0.000 0.474 178 T N 5.491 120.198 114.554 0.255 0.000 2.833 178 T HA 0.366 4.715 4.350 -0.002 0.000 0.297 178 T C -0.812 173.788 174.700 -0.166 0.000 1.015 178 T CA -0.413 61.737 62.100 0.082 0.000 0.963 178 T CB 0.891 69.783 68.868 0.039 0.000 0.955 178 T HN 0.530 nan 8.240 nan 0.000 0.449 179 L N 4.398 125.296 121.223 -0.541 0.000 2.260 179 L HA 0.539 4.878 4.340 -0.002 0.000 0.289 179 L C -0.201 176.458 176.870 -0.351 0.000 1.057 179 L CA 0.368 54.809 54.840 -0.666 0.000 0.811 179 L CB 0.597 41.886 42.059 -1.284 0.000 1.184 179 L HN 0.538 nan 8.230 nan 0.000 0.429 180 T N 6.732 121.158 114.554 -0.212 0.000 2.770 180 T HA 0.650 4.998 4.350 -0.002 0.000 0.283 180 T C -0.146 174.502 174.700 -0.086 0.000 0.988 180 T CA -0.331 61.688 62.100 -0.136 0.000 0.957 180 T CB 0.807 69.620 68.868 -0.093 0.000 0.930 180 T HN 0.473 nan 8.240 nan 0.000 0.443 181 L N 1.716 122.902 121.223 -0.062 0.000 2.230 181 L HA 0.690 5.028 4.340 -0.002 0.000 0.255 181 L C 0.824 177.701 176.870 0.011 0.000 1.039 181 L CA -1.384 53.461 54.840 0.008 0.000 0.846 181 L CB 1.761 43.876 42.059 0.093 0.000 1.419 181 L HN 0.606 nan 8.230 nan 0.000 0.435 182 T N -3.468 111.116 114.554 0.049 0.000 2.874 182 T HA 0.185 4.534 4.350 -0.002 0.000 0.281 182 T C 0.765 175.518 174.700 0.089 0.000 0.994 182 T CA -0.648 61.480 62.100 0.046 0.000 1.015 182 T CB 1.724 70.619 68.868 0.045 0.000 1.028 182 T HN 0.666 nan 8.240 nan 0.000 0.523 183 K N 0.429 120.872 120.400 0.071 0.000 2.020 183 K HA -0.223 4.095 4.320 -0.002 0.000 0.212 183 K C 1.486 178.175 176.600 0.148 0.000 1.050 183 K CA 2.152 58.508 56.287 0.115 0.000 0.929 183 K CB -0.457 32.084 32.500 0.069 0.000 0.714 183 K HN 0.632 nan 8.250 nan 0.000 0.443 184 D N 0.492 120.949 120.400 0.094 0.000 2.116 184 D HA -0.207 4.431 4.640 -0.002 0.000 0.193 184 D C 1.898 178.252 176.300 0.091 0.000 0.998 184 D CA 1.591 55.636 54.000 0.074 0.000 0.836 184 D CB -0.217 40.612 40.800 0.048 0.000 0.951 184 D HN 0.402 nan 8.370 nan 0.000 0.449 185 E N -0.426 119.848 120.200 0.124 0.000 2.106 185 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 185 E C 2.091 178.856 176.600 0.274 0.000 0.984 185 E CA 0.768 57.269 56.400 0.168 0.000 0.806 185 E CB -0.512 29.285 29.700 0.163 0.000 0.750 185 E HN 0.389 nan 8.360 nan 0.000 0.458 186 Y N 1.556 121.948 120.300 0.152 0.000 2.181 186 Y HA -0.104 4.445 4.550 -0.002 0.000 0.288 186 Y C 1.709 177.738 175.900 0.215 0.000 1.146 186 Y CA 2.057 60.274 58.100 0.195 0.000 1.164 186 Y CB 0.032 38.521 38.460 0.048 0.000 0.982 186 Y HN 0.076 nan 8.280 nan 0.000 0.515 187 E N 0.113 120.355 120.200 0.070 0.000 2.347 187 E HA -0.139 4.209 4.350 -0.002 0.000 0.196 187 E C 2.121 178.680 176.600 -0.068 0.000 1.008 187 E CA 0.599 56.979 56.400 -0.033 0.000 0.852 187 E CB -0.206 29.520 29.700 0.044 0.000 0.783 187 E HN 0.579 nan 8.360 nan 0.000 0.505 188 R N -0.006 120.450 120.500 -0.072 0.000 2.115 188 R HA -0.014 4.325 4.340 -0.002 0.000 0.230 188 R C 0.893 176.958 176.300 -0.393 0.000 1.111 188 R CA 0.831 56.787 56.100 -0.239 0.000 0.976 188 R CB 0.126 30.234 30.300 -0.320 0.000 0.870 188 R HN 0.237 nan 8.270 nan 0.000 0.445 189 H N -1.416 117.627 119.070 -0.045 0.000 2.710 189 H HA 0.281 4.836 4.556 -0.002 0.000 0.361 189 H C 0.358 175.616 175.328 -0.117 0.000 1.175 189 H CA -0.633 55.344 56.048 -0.119 0.000 1.206 189 H CB 1.685 31.313 29.762 -0.224 0.000 1.750 189 H HN 0.026 nan 8.280 nan 0.000 0.553 190 N N -0.184 118.488 118.700 -0.047 0.000 2.724 190 N HA -0.056 4.683 4.740 -0.002 0.000 0.226 190 N C 0.349 175.787 175.510 -0.119 0.000 1.030 190 N CA 0.070 53.097 53.050 -0.039 0.000 1.038 190 N CB 0.385 38.852 38.487 -0.033 0.000 1.475 190 N HN 0.246 nan 8.380 nan 0.000 0.472 191 S N 0.300 115.846 115.700 -0.257 0.000 2.505 191 S HA 0.252 4.721 4.470 -0.002 0.000 0.276 191 S C -1.355 172.903 174.600 -0.570 0.000 1.274 191 S CA -0.256 57.766 58.200 -0.297 0.000 1.053 191 S CB -0.205 62.877 63.200 -0.196 0.000 0.919 191 S HN 0.134 nan 8.310 nan 0.000 0.490 192 Y N 2.576 122.621 120.300 -0.425 0.000 2.326 192 Y HA 0.373 4.921 4.550 -0.002 0.000 0.329 192 Y C 0.339 176.137 175.900 -0.170 0.000 0.973 192 Y CA -0.670 57.240 58.100 -0.317 0.000 1.162 192 Y CB 2.186 40.337 38.460 -0.515 0.000 1.147 192 Y HN 0.490 nan 8.280 nan 0.000 0.456 193 T N 3.129 117.756 114.554 0.121 0.000 2.848 193 T HA 0.522 4.870 4.350 -0.002 0.000 0.285 193 T C -0.837 173.811 174.700 -0.087 0.000 0.995 193 T CA -0.670 61.438 62.100 0.014 0.000 0.970 193 T CB 0.552 69.394 68.868 -0.044 0.000 0.976 193 T HN 0.753 nan 8.240 nan 0.000 0.441 194 c N 2.743 121.154 118.600 -0.316 0.000 2.507 194 c HA 0.947 5.516 4.570 -0.002 0.000 0.319 194 c C -0.770 173.088 174.090 -0.385 0.000 1.208 194 c CA -0.893 55.036 56.329 -0.668 0.000 1.619 194 c CB 0.856 42.651 42.510 -1.191 0.000 2.230 194 c HN 1.029 nan 8.230 nan 0.000 0.492 195 E N 2.278 122.260 120.200 -0.363 0.000 2.290 195 E HA 0.640 4.989 4.350 -0.002 0.000 0.274 195 E C -1.092 175.377 176.600 -0.218 0.000 0.889 195 E CA -0.655 55.606 56.400 -0.231 0.000 0.760 195 E CB 1.851 31.457 29.700 -0.156 0.000 1.206 195 E HN 1.065 nan 8.360 nan 0.000 0.419 196 A N 2.734 125.439 122.820 -0.191 0.000 2.260 196 A HA 0.583 4.901 4.320 -0.002 0.000 0.314 196 A C -0.185 177.327 177.584 -0.119 0.000 1.257 196 A CA -0.503 51.422 52.037 -0.186 0.000 0.871 196 A CB 0.711 19.575 19.000 -0.227 0.000 1.166 196 A HN 0.615 nan 8.150 nan 0.000 0.522 197 T N 1.365 115.862 114.554 -0.094 0.000 2.855 197 T HA 0.722 5.071 4.350 -0.002 0.000 0.281 197 T C -0.489 174.204 174.700 -0.011 0.000 1.007 197 T CA -0.470 61.603 62.100 -0.046 0.000 1.009 197 T CB 1.326 70.166 68.868 -0.046 0.000 0.983 197 T HN 0.802 nan 8.240 nan 0.000 0.455 198 H N 0.979 119.983 119.070 -0.110 0.000 2.981 198 H HA 0.293 4.847 4.556 -0.002 0.000 0.327 198 H C -0.006 175.288 175.328 -0.057 0.000 1.342 198 H CA -0.762 55.219 56.048 -0.112 0.000 1.123 198 H CB 2.122 31.800 29.762 -0.140 0.000 1.851 198 H HN 0.738 nan 8.280 nan 0.000 0.531 199 K N -0.262 119.739 120.400 -0.664 0.000 2.426 199 K HA 0.024 4.342 4.320 -0.002 0.000 0.193 199 K C 1.041 177.531 176.600 -0.182 0.000 1.028 199 K CA 1.215 57.300 56.287 -0.337 0.000 1.047 199 K CB 0.120 32.427 32.500 -0.322 0.000 0.821 199 K HN 0.456 nan 8.250 nan 0.000 0.513 200 T N -2.216 112.278 114.554 -0.100 0.000 2.995 200 T HA -0.027 4.322 4.350 -0.002 0.000 0.269 200 T C 0.811 175.550 174.700 0.065 0.000 1.091 200 T CA 0.372 62.528 62.100 0.093 0.000 1.128 200 T CB 0.032 69.069 68.868 0.282 0.000 0.891 200 T HN 0.134 nan 8.240 nan 0.000 0.492 201 S N 0.483 116.212 115.700 0.048 0.000 2.572 201 S HA 0.438 4.906 4.470 -0.002 0.000 0.274 201 S C 0.948 175.548 174.600 -0.001 0.000 1.150 201 S CA -0.190 58.024 58.200 0.024 0.000 0.944 201 S CB 1.698 64.917 63.200 0.031 0.000 1.071 201 S HN 0.390 nan 8.310 nan 0.000 0.479 202 T N 0.775 115.324 114.554 -0.009 0.000 3.035 202 T HA 0.113 4.462 4.350 -0.002 0.000 0.268 202 T C 0.908 175.598 174.700 -0.018 0.000 1.109 202 T CA 0.649 62.738 62.100 -0.018 0.000 1.119 202 T CB -0.081 68.777 68.868 -0.017 0.000 0.900 202 T HN 0.408 nan 8.240 nan 0.000 0.503 203 S N 2.732 118.424 115.700 -0.014 0.000 2.480 203 S HA 0.523 4.991 4.470 -0.002 0.000 0.286 203 S C -2.742 171.844 174.600 -0.024 0.000 1.180 203 S CA -1.801 56.388 58.200 -0.019 0.000 1.075 203 S CB 0.626 63.817 63.200 -0.015 0.000 0.996 203 S HN 0.142 nan 8.310 nan 0.000 0.487 204 P HA 0.273 nan 4.420 nan 0.000 0.275 204 P C -0.931 176.335 177.300 -0.056 0.000 1.227 204 P CA -0.359 62.710 63.100 -0.053 0.000 0.781 204 P CB 0.222 31.883 31.700 -0.065 0.000 0.906 205 I N 2.653 123.182 120.570 -0.068 0.000 2.379 205 I HA 0.084 4.252 4.170 -0.002 0.000 0.290 205 I C 0.085 176.147 176.117 -0.093 0.000 1.063 205 I CA 0.073 61.331 61.300 -0.072 0.000 1.351 205 I CB 0.276 38.229 38.000 -0.078 0.000 1.410 205 I HN 0.014 nan 8.210 nan 0.000 0.505 206 V N 7.265 127.133 119.914 -0.077 0.000 2.435 206 V HA 0.492 4.611 4.120 -0.002 0.000 0.290 206 V C 0.159 176.210 176.094 -0.071 0.000 1.030 206 V CA -0.793 61.456 62.300 -0.085 0.000 0.881 206 V CB 1.497 33.279 31.823 -0.068 0.000 0.983 206 V HN 0.525 nan 8.190 nan 0.000 0.445 207 K N 2.856 123.207 120.400 -0.083 0.000 2.443 207 K HA 0.729 5.048 4.320 -0.002 0.000 0.252 207 K C -1.117 175.477 176.600 -0.009 0.000 0.933 207 K CA -0.384 55.876 56.287 -0.044 0.000 0.792 207 K CB 2.342 34.809 32.500 -0.055 0.000 1.185 207 K HN 0.708 nan 8.250 nan 0.000 0.425 208 S N 2.088 117.810 115.700 0.037 0.000 2.546 208 S HA 0.692 5.160 4.470 -0.002 0.000 0.274 208 S C -0.981 173.716 174.600 0.162 0.000 1.121 208 S CA -0.907 57.326 58.200 0.054 0.000 0.887 208 S CB 1.055 64.248 63.200 -0.012 0.000 1.094 208 S HN 0.517 nan 8.310 nan 0.000 0.474 209 F N 0.370 120.393 119.950 0.123 0.000 2.611 209 F HA 0.727 5.253 4.527 -0.002 0.000 0.324 209 F C 0.299 176.198 175.800 0.165 0.000 1.061 209 F CA -0.963 57.110 58.000 0.122 0.000 0.954 209 F CB 1.018 40.092 39.000 0.123 0.000 1.301 209 F HN 0.463 nan 8.300 nan 0.000 0.482 210 N N -0.071 118.780 118.700 0.252 0.000 2.510 210 N HA 0.154 4.893 4.740 -0.002 0.000 0.186 210 N C -0.827 174.835 175.510 0.254 0.000 1.051 210 N CA 0.214 53.342 53.050 0.130 0.000 0.877 210 N CB 0.141 38.681 38.487 0.088 0.000 1.183 210 N HN 0.716 nan 8.380 nan 0.000 0.443 211 R N -1.266 119.474 120.500 0.401 0.000 3.725 211 R HA -0.183 4.156 4.340 -0.002 0.000 0.547 211 R C -0.972 175.419 176.300 0.152 0.000 0.243 211 R CA 0.822 57.100 56.100 0.296 0.000 1.697 211 R CB -1.822 28.682 30.300 0.340 0.000 1.020 211 R HN 0.265 nan 8.270 nan 0.000 0.560 212 N N 0.000 118.767 118.700 0.112 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 212 N CA 0.000 nan 53.050 nan 0.000 0.885 212 N CB 0.000 nan 38.487 nan 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667