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 2wpb_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALXQTSGDL YQMEQIRREH PDLVLYNGYD NIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 T N 2.454 117.013 114.554 0.009 0.000 2.759 3 T HA -0.188 4.189 4.350 0.046 0.000 0.269 3 T C 1.671 176.380 174.700 0.014 0.000 1.042 3 T CA 2.209 64.310 62.100 0.002 0.000 1.140 3 T CB -0.714 68.156 68.868 0.004 0.000 0.864 3 T HN 0.681 nan 8.240 nan 0.000 0.455 4 N N 1.285 120.002 118.700 0.027 0.000 2.573 4 N HA -0.041 4.727 4.740 0.046 0.000 0.187 4 N C 1.611 177.159 175.510 0.063 0.000 1.107 4 N CA 0.550 53.624 53.050 0.039 0.000 0.918 4 N CB -0.551 37.959 38.487 0.038 0.000 0.966 4 N HN 0.465 nan 8.380 nan 0.000 0.448 5 L N -0.396 120.871 121.223 0.073 0.000 2.558 5 L HA 0.169 4.536 4.340 0.046 0.000 0.225 5 L C 1.241 178.195 176.870 0.140 0.000 1.128 5 L CA -0.298 54.625 54.840 0.138 0.000 0.868 5 L CB -0.184 41.977 42.059 0.171 0.000 1.006 5 L HN 0.013 nan 8.230 nan 0.000 0.454 6 R N 1.102 121.627 120.500 0.041 0.000 2.570 6 R HA 0.382 4.749 4.340 0.046 0.000 0.277 6 R C 0.148 176.511 176.300 0.106 0.000 1.039 6 R CA 0.954 57.058 56.100 0.006 0.000 1.065 6 R CB 0.400 30.691 30.300 -0.016 0.000 0.964 6 R HN 0.207 nan 8.270 nan 0.000 0.428 7 G N 1.097 109.996 108.800 0.165 0.000 2.356 7 G HA2 0.057 4.045 3.960 0.046 0.000 0.288 7 G HA3 0.057 4.045 3.960 0.046 0.000 0.288 7 G C -1.767 173.303 174.900 0.283 0.000 1.302 7 G CA -0.788 44.432 45.100 0.199 0.000 0.887 7 G HN 0.472 nan 8.290 nan 0.000 0.521 8 V N 1.978 122.018 119.914 0.211 0.000 2.318 8 V HA 0.567 4.714 4.120 0.046 0.000 0.271 8 V C -0.068 176.142 176.094 0.193 0.000 1.030 8 V CA -0.386 62.029 62.300 0.193 0.000 0.844 8 V CB 1.030 32.858 31.823 0.008 0.000 1.015 8 V HN 0.592 nan 8.190 nan 0.000 0.460 9 M N 4.402 124.149 119.600 0.244 0.000 2.114 9 M HA 0.567 5.075 4.480 0.046 0.000 0.332 9 M C 0.098 176.449 176.300 0.084 0.000 1.014 9 M CA -0.660 54.712 55.300 0.120 0.000 0.956 9 M CB 1.348 33.929 32.600 -0.031 0.000 1.551 9 M HN 0.565 nan 8.290 nan 0.000 0.427 10 A N 2.918 125.805 122.820 0.110 0.000 2.450 10 A HA 0.634 4.981 4.320 0.046 0.000 0.255 10 A C 0.576 178.103 177.584 -0.095 0.000 1.096 10 A CA -0.430 51.599 52.037 -0.013 0.000 0.778 10 A CB 0.118 19.165 19.000 0.077 0.000 1.031 10 A HN 0.933 nan 8.150 nan 0.000 0.494 11 A N 3.189 125.867 122.820 -0.237 0.000 2.475 11 A HA 0.444 4.792 4.320 0.046 0.000 0.293 11 A C 0.147 177.663 177.584 -0.113 0.000 1.252 11 A CA -0.278 51.678 52.037 -0.135 0.000 0.920 11 A CB -0.606 18.245 19.000 -0.249 0.000 1.125 11 A HN 1.081 nan 8.150 nan 0.000 0.528 12 L N 3.365 124.555 121.223 -0.055 0.000 2.453 12 L HA 0.269 4.637 4.340 0.046 0.000 0.272 12 L C -0.017 176.765 176.870 -0.146 0.000 1.182 12 L CA 0.412 55.208 54.840 -0.074 0.000 0.858 12 L CB 0.321 42.356 42.059 -0.040 0.000 1.120 12 L HN 0.610 nan 8.230 nan 0.000 0.474 13 L N 3.952 125.078 121.223 -0.161 0.000 2.418 13 L HA 0.354 4.722 4.340 0.046 0.000 0.265 13 L C 0.389 177.116 176.870 -0.239 0.000 1.143 13 L CA -0.220 54.482 54.840 -0.230 0.000 0.809 13 L CB 0.815 42.757 42.059 -0.195 0.000 1.124 13 L HN 0.565 nan 8.230 nan 0.000 0.456 14 T N 2.791 117.150 114.554 -0.325 0.000 2.801 14 T HA 0.334 4.712 4.350 0.046 0.000 0.306 14 T C -2.442 171.812 174.700 -0.744 0.000 1.020 14 T CA -1.236 60.587 62.100 -0.462 0.000 0.948 14 T CB 0.994 69.578 68.868 -0.473 0.000 0.962 14 T HN 0.253 nan 8.240 nan 0.000 0.465 15 P HA 0.393 nan 4.420 nan 0.000 0.275 15 P C -0.852 176.070 177.300 -0.631 0.000 1.227 15 P CA -0.311 62.505 63.100 -0.473 0.000 0.781 15 P CB 0.402 31.960 31.700 -0.237 0.000 0.906 16 F N 0.705 120.633 119.950 -0.036 0.000 2.618 16 F HA 0.421 4.976 4.527 0.047 0.000 0.332 16 F C 0.798 176.581 175.800 -0.028 0.000 1.061 16 F CA -0.606 57.380 58.000 -0.024 0.000 0.974 16 F CB 0.798 39.791 39.000 -0.012 0.000 1.310 16 F HN 0.256 nan 8.300 nan 0.000 0.491 17 D N -0.600 119.917 120.400 0.195 0.000 2.487 17 D HA 0.232 4.900 4.640 0.046 0.000 0.262 17 D C 0.607 176.949 176.300 0.070 0.000 1.130 17 D CA -0.521 53.532 54.000 0.090 0.000 1.038 17 D CB 0.444 41.280 40.800 0.061 0.000 1.142 17 D HN 0.399 nan 8.370 nan 0.000 0.575 18 Q N -1.403 118.416 119.800 0.033 0.000 2.364 18 Q HA -0.086 4.281 4.340 0.046 0.000 0.207 18 Q C 1.258 177.267 176.000 0.015 0.000 0.970 18 Q CA 1.463 57.277 55.803 0.017 0.000 0.888 18 Q CB -0.103 28.638 28.738 0.005 0.000 0.951 18 Q HN 0.387 nan 8.270 nan 0.000 0.469 19 Q N -0.307 119.505 119.800 0.021 0.000 2.403 19 Q HA 0.105 4.473 4.340 0.046 0.000 0.203 19 Q C -0.021 175.978 176.000 -0.001 0.000 0.932 19 Q CA 0.388 56.197 55.803 0.011 0.000 0.945 19 Q CB 0.496 29.243 28.738 0.016 0.000 1.045 19 Q HN 0.332 nan 8.270 nan 0.000 0.511 20 Q N -2.981 116.820 119.800 0.003 0.000 2.360 20 Q HA -0.196 4.172 4.340 0.046 0.000 0.192 20 Q C -0.260 175.722 176.000 -0.031 0.000 0.615 20 Q CA 0.700 56.458 55.803 -0.075 0.000 1.355 20 Q CB -1.970 26.690 28.738 -0.130 0.000 1.324 20 Q HN 0.385 nan 8.270 nan 0.000 0.885 21 A N 0.816 123.682 122.820 0.076 0.000 2.332 21 A HA 0.549 4.897 4.320 0.046 0.000 0.258 21 A C 0.516 178.269 177.584 0.283 0.000 1.087 21 A CA -0.386 51.727 52.037 0.127 0.000 0.802 21 A CB 0.332 19.378 19.000 0.077 0.000 1.042 21 A HN 0.253 nan 8.150 nan 0.000 0.489 22 L N 1.200 122.585 121.223 0.270 0.000 2.525 22 L HA 0.035 4.403 4.340 0.046 0.000 0.278 22 L C 0.126 177.041 176.870 0.074 0.000 1.218 22 L CA 0.125 55.081 54.840 0.193 0.000 0.878 22 L CB 0.240 42.355 42.059 0.095 0.000 1.127 22 L HN 0.684 nan 8.230 nan 0.000 0.492 23 D N 3.263 123.660 120.400 -0.006 0.000 2.467 23 D HA 0.131 4.798 4.640 0.046 0.000 0.220 23 D C 0.655 176.922 176.300 -0.055 0.000 1.103 23 D CA -0.316 53.670 54.000 -0.023 0.000 0.886 23 D CB 0.955 41.738 40.800 -0.028 0.000 1.025 23 D HN 0.377 nan 8.370 nan 0.000 0.514 24 K N 1.867 122.246 120.400 -0.035 0.000 2.155 24 K HA -0.011 4.336 4.320 0.046 0.000 0.203 24 K C 1.836 178.413 176.600 -0.040 0.000 1.052 24 K CA 0.916 57.178 56.287 -0.042 0.000 0.948 24 K CB 0.201 32.683 32.500 -0.030 0.000 0.728 24 K HN 0.367 nan 8.250 nan 0.000 0.448 25 A N 1.204 124.006 122.820 -0.029 0.000 1.902 25 A HA -0.142 4.205 4.320 0.046 0.000 0.217 25 A C 2.179 179.743 177.584 -0.032 0.000 1.181 25 A CA 1.789 53.811 52.037 -0.025 0.000 0.623 25 A CB -0.473 18.518 19.000 -0.016 0.000 0.818 25 A HN 0.157 nan 8.150 nan 0.000 0.443 26 S N -0.556 115.119 115.700 -0.042 0.000 2.387 26 S HA -0.089 4.409 4.470 0.046 0.000 0.226 26 S C 1.822 176.382 174.600 -0.067 0.000 1.026 26 S CA 1.170 59.337 58.200 -0.055 0.000 0.972 26 S CB -0.388 62.774 63.200 -0.063 0.000 0.814 26 S HN 0.486 nan 8.310 nan 0.000 0.477 27 L N 2.450 123.626 121.223 -0.079 0.000 1.989 27 L HA -0.105 4.263 4.340 0.046 0.000 0.211 27 L C 2.221 179.064 176.870 -0.046 0.000 1.071 27 L CA 1.777 56.569 54.840 -0.080 0.000 0.749 27 L CB -0.528 41.475 42.059 -0.094 0.000 0.890 27 L HN 0.128 nan 8.230 nan 0.000 0.431 28 R N -0.872 119.606 120.500 -0.036 0.000 2.096 28 R HA -0.183 4.185 4.340 0.046 0.000 0.240 28 R C 2.462 178.762 176.300 -0.000 0.000 1.139 28 R CA 1.882 57.970 56.100 -0.020 0.000 0.952 28 R CB -0.481 29.807 30.300 -0.020 0.000 0.854 28 R HN 0.374 nan 8.270 nan 0.000 0.436 29 R N 0.357 120.856 120.500 -0.002 0.000 2.105 29 R HA -0.142 4.226 4.340 0.046 0.000 0.239 29 R C 2.272 178.603 176.300 0.051 0.000 1.135 29 R CA 1.146 57.258 56.100 0.019 0.000 0.967 29 R CB -0.349 29.945 30.300 -0.010 0.000 0.861 29 R HN 0.110 nan 8.270 nan 0.000 0.442 30 L N 0.459 121.691 121.223 0.015 0.000 2.093 30 L HA -0.118 4.250 4.340 0.046 0.000 0.208 30 L C 1.966 178.898 176.870 0.103 0.000 1.085 30 L CA 1.479 56.347 54.840 0.046 0.000 0.755 30 L CB -0.255 41.793 42.059 -0.019 0.000 0.904 30 L HN -0.085 nan 8.230 nan 0.000 0.435 31 V N -0.561 119.385 119.914 0.052 0.000 2.295 31 V HA -0.263 3.884 4.120 0.046 0.000 0.246 31 V C 2.657 178.791 176.094 0.067 0.000 1.049 31 V CA 1.615 63.941 62.300 0.044 0.000 1.024 31 V CB -0.652 31.175 31.823 0.007 0.000 0.648 31 V HN 0.484 nan 8.190 nan 0.000 0.447 32 Q N -1.029 118.815 119.800 0.074 0.000 2.084 32 Q HA -0.167 4.200 4.340 0.046 0.000 0.202 32 Q C 2.083 178.150 176.000 0.113 0.000 0.978 32 Q CA 1.667 57.514 55.803 0.073 0.000 0.844 32 Q CB -0.628 28.147 28.738 0.062 0.000 0.898 32 Q HN 0.640 nan 8.270 nan 0.000 0.426 33 F N 2.381 122.340 119.950 0.015 0.000 2.095 33 F HA -0.219 4.339 4.527 0.051 0.000 0.298 33 F C 1.933 177.766 175.800 0.056 0.000 1.104 33 F CA 1.332 59.353 58.000 0.034 0.000 1.232 33 F CB -0.246 38.777 39.000 0.038 0.000 0.987 33 F HN 0.135 nan 8.300 nan 0.000 0.475 34 N N 0.666 119.465 118.700 0.165 0.000 2.104 34 N HA -0.213 4.555 4.740 0.046 0.000 0.190 34 N C 2.113 177.625 175.510 0.004 0.000 1.024 34 N CA 1.966 55.063 53.050 0.078 0.000 0.853 34 N CB -0.404 38.148 38.487 0.107 0.000 1.008 34 N HN 0.355 nan 8.380 nan 0.000 0.424 35 I N 1.553 122.127 120.570 0.006 0.000 2.226 35 I HA -0.280 3.918 4.170 0.046 0.000 0.245 35 I C 2.221 178.312 176.117 -0.043 0.000 1.100 35 I CA 1.225 62.519 61.300 -0.010 0.000 1.374 35 I CB -0.165 37.833 38.000 -0.004 0.000 1.057 35 I HN 0.124 nan 8.210 nan 0.000 0.413 36 Q N 0.130 119.878 119.800 -0.086 0.000 2.226 36 Q HA -0.228 4.140 4.340 0.046 0.000 0.204 36 Q C 1.964 177.867 176.000 -0.162 0.000 0.975 36 Q CA 1.109 56.834 55.803 -0.130 0.000 0.866 36 Q CB -0.043 28.596 28.738 -0.165 0.000 0.915 36 Q HN 0.555 nan 8.270 nan 0.000 0.440 37 Q N -0.802 118.896 119.800 -0.171 0.000 2.488 37 Q HA 0.038 4.405 4.340 0.046 0.000 0.211 37 Q C 0.549 176.566 176.000 0.028 0.000 0.967 37 Q CA 0.468 56.238 55.803 -0.056 0.000 0.926 37 Q CB 0.391 29.168 28.738 0.065 0.000 0.992 37 Q HN 0.492 nan 8.270 nan 0.000 0.506 38 G N 1.649 110.448 108.800 -0.003 0.000 2.212 38 G HA2 -0.263 3.724 3.960 0.046 0.000 0.255 38 G HA3 -0.263 3.724 3.960 0.046 0.000 0.255 38 G C -0.157 174.765 174.900 0.037 0.000 1.062 38 G CA -0.234 44.876 45.100 0.017 0.000 0.815 38 G HN 0.282 nan 8.290 nan 0.000 0.497 39 I N 0.287 120.879 120.570 0.037 0.000 2.696 39 I HA 0.322 4.520 4.170 0.046 0.000 0.284 39 I C 1.191 177.337 176.117 0.048 0.000 1.129 39 I CA -0.492 60.837 61.300 0.048 0.000 1.410 39 I CB 0.749 38.787 38.000 0.062 0.000 1.399 39 I HN 0.143 nan 8.210 nan 0.000 0.579 40 D N 4.268 124.706 120.400 0.063 0.000 2.249 40 D HA 0.176 4.844 4.640 0.046 0.000 0.205 40 D C 0.541 176.882 176.300 0.067 0.000 0.962 40 D CA 0.966 55.007 54.000 0.068 0.000 0.860 40 D CB 0.265 41.121 40.800 0.094 0.000 0.955 40 D HN 0.660 nan 8.370 nan 0.000 0.505 41 G N -0.741 108.103 108.800 0.072 0.000 2.441 41 G HA2 0.515 4.502 3.960 0.046 0.000 0.294 41 G HA3 0.515 4.502 3.960 0.046 0.000 0.294 41 G C -1.956 172.983 174.900 0.065 0.000 1.393 41 G CA -0.788 44.350 45.100 0.063 0.000 0.796 41 G HN 0.022 nan 8.290 nan 0.000 0.494 42 L N 0.056 121.315 121.223 0.061 0.000 2.386 42 L HA 0.500 4.868 4.340 0.046 0.000 0.271 42 L C -1.423 175.520 176.870 0.122 0.000 0.993 42 L CA -0.969 53.915 54.840 0.073 0.000 0.819 42 L CB 2.619 44.707 42.059 0.048 0.000 1.294 42 L HN 0.633 nan 8.230 nan 0.000 0.414 43 Y N 3.311 123.581 120.300 -0.049 0.000 2.417 43 Y HA 0.552 5.129 4.550 0.045 0.000 0.336 43 Y C -0.667 175.211 175.900 -0.036 0.000 0.961 43 Y CA -0.600 57.462 58.100 -0.064 0.000 1.215 43 Y CB 1.136 39.477 38.460 -0.198 0.000 1.120 43 Y HN 0.209 nan 8.280 nan 0.000 0.499 44 V N 5.072 124.890 119.914 -0.160 0.000 2.435 44 V HA 0.566 4.714 4.120 0.046 0.000 0.290 44 V C 0.687 176.682 176.094 -0.166 0.000 1.030 44 V CA -0.308 61.943 62.300 -0.082 0.000 0.881 44 V CB 1.146 33.013 31.823 0.073 0.000 0.983 44 V HN 1.007 nan 8.190 nan 0.000 0.445 45 G N 3.238 111.970 108.800 -0.113 0.000 2.176 45 G HA2 -0.130 3.858 3.960 0.046 0.000 0.252 45 G HA3 -0.130 3.858 3.960 0.046 0.000 0.252 45 G C 0.484 175.360 174.900 -0.040 0.000 1.024 45 G CA 0.180 45.225 45.100 -0.091 0.000 0.755 45 G HN 1.335 nan 8.290 nan 0.000 0.507 46 G N -0.702 108.041 108.800 -0.094 0.000 2.494 46 G HA2 0.543 4.530 3.960 0.046 0.000 0.270 46 G HA3 0.543 4.530 3.960 0.046 0.000 0.270 46 G C 1.310 176.108 174.900 -0.171 0.000 1.423 46 G CA 0.860 45.886 45.100 -0.122 0.000 1.055 46 G HN 0.601 nan 8.290 nan 0.000 0.536 47 S N -0.828 114.866 115.700 -0.010 0.000 2.368 47 S HA -0.133 4.364 4.470 0.046 0.000 0.225 47 S C 2.567 177.115 174.600 -0.088 0.000 1.030 47 S CA 1.901 60.164 58.200 0.105 0.000 0.999 47 S CB -0.456 62.932 63.200 0.314 0.000 0.844 47 S HN 0.603 nan 8.310 nan 0.000 0.459 48 T N 1.414 115.817 114.554 -0.252 0.000 2.833 48 T HA -0.048 4.330 4.350 0.046 0.000 0.269 48 T C 1.818 176.087 174.700 -0.718 0.000 1.054 48 T CA 1.248 62.866 62.100 -0.804 0.000 1.135 48 T CB -0.558 68.043 68.868 -0.446 0.000 0.869 48 T HN 0.544 nan 8.240 nan 0.000 0.466 49 G N 0.530 109.115 108.800 -0.358 0.000 2.956 49 G HA2 0.058 4.046 3.960 0.046 0.000 0.207 49 G HA3 0.058 4.046 3.960 0.046 0.000 0.207 49 G C 0.204 174.998 174.900 -0.176 0.000 1.162 49 G CA -0.051 44.892 45.100 -0.261 0.000 0.796 49 G HN 0.609 nan 8.290 nan 0.000 0.527 50 E N -1.528 118.580 120.200 -0.152 0.000 2.476 50 E HA -0.311 4.067 4.350 0.046 0.000 0.251 50 E C 1.758 178.375 176.600 0.028 0.000 1.130 50 E CA 0.012 56.457 56.400 0.076 0.000 0.736 50 E CB -1.451 28.410 29.700 0.268 0.000 1.298 50 E HN 0.517 nan 8.360 nan 0.000 0.400 51 A N -0.032 122.660 122.820 -0.213 0.000 1.917 51 A HA -0.188 4.159 4.320 0.046 0.000 0.219 51 A C 1.444 178.892 177.584 -0.227 0.000 1.182 51 A CA 1.816 53.645 52.037 -0.347 0.000 0.633 51 A CB -0.437 18.127 19.000 -0.726 0.000 0.819 51 A HN 0.328 nan 8.150 nan 0.000 0.448 52 F N -0.612 119.454 119.950 0.193 0.000 2.804 52 F HA 0.169 4.723 4.527 0.046 0.000 0.303 52 F C 1.398 177.285 175.800 0.144 0.000 1.154 52 F CA 0.445 58.559 58.000 0.190 0.000 1.401 52 F CB -0.063 39.057 39.000 0.201 0.000 1.106 52 F HN 0.131 nan 8.300 nan 0.000 0.568 53 V N -2.906 117.144 119.914 0.226 0.000 3.085 53 V HA 0.361 4.509 4.120 0.046 0.000 0.345 53 V C -0.035 176.115 176.094 0.093 0.000 1.397 53 V CA -0.296 62.090 62.300 0.144 0.000 1.165 53 V CB -0.734 31.166 31.823 0.128 0.000 1.153 53 V HN 0.139 nan 8.190 nan 0.000 0.495 54 Q N 1.261 121.129 119.800 0.112 0.000 2.387 54 Q HA 0.644 5.012 4.340 0.046 0.000 0.273 54 Q C 0.127 176.175 176.000 0.081 0.000 1.089 54 Q CA -0.331 55.529 55.803 0.096 0.000 0.824 54 Q CB 2.490 31.299 28.738 0.117 0.000 1.367 54 Q HN 0.626 nan 8.270 nan 0.000 0.443 55 S N 0.737 116.475 115.700 0.064 0.000 2.600 55 S HA 0.188 4.685 4.470 0.046 0.000 0.265 55 S C 1.173 175.801 174.600 0.047 0.000 1.325 55 S CA -0.521 57.710 58.200 0.052 0.000 1.002 55 S CB 0.402 63.626 63.200 0.040 0.000 0.921 55 S HN 0.676 nan 8.310 nan 0.000 0.554 56 L N 1.239 122.485 121.223 0.038 0.000 2.042 56 L HA -0.114 4.253 4.340 0.046 0.000 0.210 56 L C 3.100 179.986 176.870 0.027 0.000 1.076 56 L CA 1.715 56.570 54.840 0.025 0.000 0.749 56 L CB -1.062 41.005 42.059 0.015 0.000 0.893 56 L HN 0.935 nan 8.230 nan 0.000 0.432 57 S N -0.118 115.600 115.700 0.031 0.000 2.370 57 S HA -0.225 4.272 4.470 0.046 0.000 0.226 57 S C 1.833 176.456 174.600 0.039 0.000 1.033 57 S CA 1.647 59.869 58.200 0.036 0.000 1.011 57 S CB -0.115 63.105 63.200 0.032 0.000 0.852 57 S HN 0.449 nan 8.310 nan 0.000 0.457 58 E N 0.311 120.537 120.200 0.044 0.000 2.077 58 E HA -0.129 4.249 4.350 0.046 0.000 0.193 58 E C 2.509 179.131 176.600 0.038 0.000 0.989 58 E CA 1.074 57.506 56.400 0.053 0.000 0.800 58 E CB -0.118 29.632 29.700 0.083 0.000 0.746 58 E HN 0.479 nan 8.360 nan 0.000 0.452 59 R N 0.762 121.279 120.500 0.029 0.000 2.081 59 R HA -0.146 4.221 4.340 0.046 0.000 0.235 59 R C 2.228 178.530 176.300 0.004 0.000 1.131 59 R CA 1.396 57.497 56.100 0.002 0.000 0.960 59 R CB -0.121 30.171 30.300 -0.015 0.000 0.856 59 R HN 0.222 nan 8.270 nan 0.000 0.436 60 E N 0.543 120.767 120.200 0.039 0.000 2.051 60 E HA -0.223 4.155 4.350 0.046 0.000 0.192 60 E C 2.132 178.758 176.600 0.043 0.000 0.991 60 E CA 1.107 57.577 56.400 0.116 0.000 0.799 60 E CB 0.005 29.799 29.700 0.155 0.000 0.748 60 E HN 0.382 nan 8.360 nan 0.000 0.449 61 Q N 0.275 120.079 119.800 0.007 0.000 2.112 61 Q HA -0.177 4.190 4.340 0.046 0.000 0.206 61 Q C 2.351 178.302 176.000 -0.082 0.000 0.987 61 Q CA 1.514 57.289 55.803 -0.047 0.000 0.858 61 Q CB -0.074 28.655 28.738 -0.015 0.000 0.905 61 Q HN 0.162 nan 8.270 nan 0.000 0.420 62 V N 0.967 120.851 119.914 -0.050 0.000 2.307 62 V HA -0.250 3.898 4.120 0.046 0.000 0.245 62 V C 2.213 178.285 176.094 -0.036 0.000 1.045 62 V CA 1.477 63.745 62.300 -0.053 0.000 1.024 62 V CB -0.556 31.235 31.823 -0.054 0.000 0.651 62 V HN 0.346 nan 8.190 nan 0.000 0.449 63 L N -0.073 121.137 121.223 -0.023 0.000 2.013 63 L HA -0.273 4.095 4.340 0.046 0.000 0.212 63 L C 2.622 179.501 176.870 0.016 0.000 1.073 63 L CA 2.263 57.144 54.840 0.068 0.000 0.753 63 L CB -0.635 41.426 42.059 0.003 0.000 0.890 63 L HN 0.451 nan 8.230 nan 0.000 0.432 64 E N 0.669 120.595 120.200 -0.457 0.000 2.058 64 E HA -0.242 4.136 4.350 0.046 0.000 0.194 64 E C 2.284 178.703 176.600 -0.301 0.000 0.997 64 E CA 1.387 57.306 56.400 -0.802 0.000 0.801 64 E CB -0.048 29.109 29.700 -0.905 0.000 0.746 64 E HN 0.461 nan 8.360 nan 0.000 0.450 65 I N 0.256 120.718 120.570 -0.181 0.000 2.315 65 I HA -0.232 3.965 4.170 0.046 0.000 0.248 65 I C 2.312 178.387 176.117 -0.070 0.000 1.117 65 I CA 0.495 61.732 61.300 -0.105 0.000 1.404 65 I CB -0.047 37.905 38.000 -0.080 0.000 1.071 65 I HN 0.061 nan 8.210 nan 0.000 0.419 66 V N 1.079 120.974 119.914 -0.033 0.000 2.295 66 V HA -0.315 3.832 4.120 0.046 0.000 0.246 66 V C 2.744 178.783 176.094 -0.093 0.000 1.049 66 V CA 2.053 64.340 62.300 -0.022 0.000 1.024 66 V CB -1.124 30.738 31.823 0.065 0.000 0.648 66 V HN 0.500 nan 8.190 nan 0.000 0.447 67 A N -0.385 122.368 122.820 -0.111 0.000 1.908 67 A HA -0.272 4.075 4.320 0.046 0.000 0.218 67 A C 2.171 179.684 177.584 -0.120 0.000 1.181 67 A CA 2.027 53.943 52.037 -0.202 0.000 0.627 67 A CB -0.533 18.416 19.000 -0.084 0.000 0.818 67 A HN 0.631 nan 8.150 nan 0.000 0.445 68 E N -0.461 119.685 120.200 -0.089 0.000 2.085 68 E HA -0.195 4.183 4.350 0.046 0.000 0.194 68 E C 1.983 178.548 176.600 -0.059 0.000 0.994 68 E CA 1.317 57.678 56.400 -0.065 0.000 0.801 68 E CB -0.098 29.564 29.700 -0.063 0.000 0.743 68 E HN 0.555 nan 8.360 nan 0.000 0.453 69 E N -0.568 119.595 120.200 -0.061 0.000 2.152 69 E HA -0.066 4.312 4.350 0.046 0.000 0.192 69 E C 1.343 177.911 176.600 -0.052 0.000 0.983 69 E CA 1.012 57.384 56.400 -0.047 0.000 0.818 69 E CB 0.338 30.016 29.700 -0.037 0.000 0.758 69 E HN 0.239 nan 8.360 nan 0.000 0.467 70 A N 0.408 123.180 122.820 -0.080 0.000 2.474 70 A HA 0.092 4.440 4.320 0.046 0.000 0.221 70 A C 0.924 178.443 177.584 -0.109 0.000 1.298 70 A CA -0.357 51.630 52.037 -0.084 0.000 1.008 70 A CB 0.242 19.191 19.000 -0.084 0.000 1.217 70 A HN -0.018 nan 8.150 nan 0.000 0.553 71 K N 0.557 120.875 120.400 -0.136 0.000 2.511 71 K HA 0.249 4.597 4.320 0.046 0.000 0.280 71 K C 1.272 177.825 176.600 -0.078 0.000 1.008 71 K CA 1.264 57.470 56.287 -0.135 0.000 1.050 71 K CB -0.130 32.298 32.500 -0.120 0.000 0.889 71 K HN 0.937 nan 8.250 nan 0.000 0.484 72 G N 3.759 112.519 108.800 -0.067 0.000 2.284 72 G HA2 -0.325 3.663 3.960 0.046 0.000 0.247 72 G HA3 -0.325 3.663 3.960 0.046 0.000 0.247 72 G C 0.808 175.690 174.900 -0.030 0.000 1.012 72 G CA 0.615 45.692 45.100 -0.039 0.000 0.618 72 G HN 0.700 nan 8.290 nan 0.000 0.521 73 K N -0.009 120.369 120.400 -0.037 0.000 2.202 73 K HA 0.454 4.802 4.320 0.046 0.000 0.201 73 K C 1.350 177.939 176.600 -0.019 0.000 1.051 73 K CA 1.274 57.545 56.287 -0.025 0.000 0.977 73 K CB 0.340 32.824 32.500 -0.027 0.000 0.792 73 K HN 0.758 nan 8.250 nan 0.000 0.469 74 I N -2.501 118.053 120.570 -0.027 0.000 3.191 74 I HA 0.404 4.601 4.170 0.046 0.000 0.313 74 I C -1.226 174.879 176.117 -0.020 0.000 1.193 74 I CA -1.462 59.831 61.300 -0.011 0.000 0.968 74 I CB 1.648 39.646 38.000 -0.003 0.000 1.262 74 I HN -0.338 nan 8.210 nan 0.000 0.456 75 K N 2.600 123.006 120.400 0.009 0.000 2.237 75 K HA 0.566 4.914 4.320 0.046 0.000 0.270 75 K C -0.980 175.621 176.600 0.001 0.000 1.015 75 K CA -0.243 56.055 56.287 0.018 0.000 0.949 75 K CB 1.167 33.708 32.500 0.069 0.000 0.976 75 K HN 0.550 nan 8.250 nan 0.000 0.472 76 L N 4.306 125.517 121.223 -0.021 0.000 2.404 76 L HA 0.477 4.844 4.340 0.046 0.000 0.272 76 L C -0.420 176.575 176.870 0.209 0.000 0.980 76 L CA -0.587 54.225 54.840 -0.046 0.000 0.836 76 L CB 1.215 42.967 42.059 -0.513 0.000 1.238 76 L HN 0.414 nan 8.230 nan 0.000 0.408 77 I N 2.810 123.543 120.570 0.271 0.000 2.378 77 I HA 0.544 4.741 4.170 0.046 0.000 0.291 77 I C 0.276 176.463 176.117 0.117 0.000 0.992 77 I CA -0.421 61.017 61.300 0.230 0.000 1.154 77 I CB 2.035 40.135 38.000 0.165 0.000 1.315 77 I HN 0.604 nan 8.210 nan 0.000 0.448 78 A N 4.652 127.436 122.820 -0.060 0.000 2.253 78 A HA 0.362 4.709 4.320 0.046 0.000 0.316 78 A C -0.601 176.768 177.584 -0.358 0.000 1.327 78 A CA -0.375 51.393 52.037 -0.447 0.000 0.917 78 A CB -0.137 18.300 19.000 -0.938 0.000 1.162 78 A HN 0.780 nan 8.150 nan 0.000 0.535 79 H N 2.529 121.298 119.070 -0.501 0.000 2.944 79 H HA 0.342 4.925 4.556 0.045 0.000 0.278 79 H C 0.608 175.832 175.328 -0.173 0.000 1.083 79 H CA 0.536 56.377 56.048 -0.346 0.000 1.479 79 H CB 1.019 30.559 29.762 -0.369 0.000 1.486 79 H HN 0.508 nan 8.280 nan 0.000 0.493 80 V N 2.416 121.940 119.914 -0.649 0.000 3.427 80 V HA 0.489 4.637 4.120 0.046 0.000 0.305 80 V C 1.027 176.885 176.094 -0.393 0.000 1.412 80 V CA 0.116 62.160 62.300 -0.426 0.000 1.086 80 V CB -0.059 31.607 31.823 -0.261 0.000 0.964 80 V HN 0.774 nan 8.190 nan 0.000 0.439 81 G N 0.044 108.435 108.800 -0.681 0.000 2.378 81 G HA2 0.446 4.434 3.960 0.046 0.000 0.255 81 G HA3 0.446 4.434 3.960 0.046 0.000 0.255 81 G C -0.278 174.771 174.900 0.248 0.000 1.270 81 G CA 0.342 45.391 45.100 -0.084 0.000 0.876 81 G HN 0.550 nan 8.290 nan 0.000 0.521 82 C N 0.920 120.351 119.300 0.219 0.000 3.161 82 C HA 0.410 4.897 4.460 0.046 0.000 0.330 82 C C 1.757 176.760 174.990 0.022 0.000 1.396 82 C CA -0.555 58.595 59.018 0.220 0.000 1.536 82 C CB 1.413 29.227 27.740 0.123 0.000 1.978 82 C HN 0.524 nan 8.230 nan 0.000 0.454 83 V N 1.085 120.883 119.914 -0.194 0.000 2.427 83 V HA -0.078 4.069 4.120 0.046 0.000 0.248 83 V C 1.336 177.358 176.094 -0.119 0.000 1.051 83 V CA 1.977 64.086 62.300 -0.318 0.000 1.048 83 V CB -0.410 31.188 31.823 -0.375 0.000 0.666 83 V HN 0.873 nan 8.190 nan 0.000 0.456 84 S N -0.238 115.441 115.700 -0.034 0.000 2.528 84 S HA 0.050 4.548 4.470 0.046 0.000 0.277 84 S C 1.395 176.018 174.600 0.038 0.000 1.297 84 S CA 0.115 58.309 58.200 -0.010 0.000 1.052 84 S CB 1.239 64.434 63.200 -0.008 0.000 0.917 84 S HN 0.484 nan 8.310 nan 0.000 0.492 85 T N 5.279 119.847 114.554 0.024 0.000 2.684 85 T HA -0.104 4.274 4.350 0.046 0.000 0.267 85 T C 2.103 176.734 174.700 -0.114 0.000 1.036 85 T CA 1.653 63.708 62.100 -0.074 0.000 1.148 85 T CB -0.607 68.210 68.868 -0.084 0.000 0.863 85 T HN 0.802 nan 8.240 nan 0.000 0.436 86 A N 1.578 124.353 122.820 -0.075 0.000 1.898 86 A HA -0.119 4.228 4.320 0.046 0.000 0.216 86 A C 2.220 179.767 177.584 -0.062 0.000 1.181 86 A CA 1.514 53.510 52.037 -0.070 0.000 0.620 86 A CB -0.509 18.460 19.000 -0.052 0.000 0.819 86 A HN 0.574 nan 8.150 nan 0.000 0.442 87 E N 0.006 120.180 120.200 -0.043 0.000 2.077 87 E HA -0.121 4.257 4.350 0.046 0.000 0.193 87 E C 2.276 178.844 176.600 -0.053 0.000 0.989 87 E CA 1.337 57.718 56.400 -0.032 0.000 0.800 87 E CB -0.181 29.517 29.700 -0.003 0.000 0.746 87 E HN 0.584 nan 8.360 nan 0.000 0.452 88 S N 1.100 116.758 115.700 -0.070 0.000 2.382 88 S HA -0.194 4.304 4.470 0.046 0.000 0.228 88 S C 1.942 176.456 174.600 -0.144 0.000 1.027 88 S CA 1.020 59.150 58.200 -0.116 0.000 0.991 88 S CB -0.158 62.936 63.200 -0.177 0.000 0.823 88 S HN 0.268 nan 8.310 nan 0.000 0.469 89 Q N 0.798 120.514 119.800 -0.141 0.000 2.079 89 Q HA -0.172 4.195 4.340 0.046 0.000 0.200 89 Q C 2.437 178.373 176.000 -0.107 0.000 0.974 89 Q CA 1.273 56.999 55.803 -0.127 0.000 0.840 89 Q CB -0.204 28.465 28.738 -0.116 0.000 0.898 89 Q HN 0.617 nan 8.270 nan 0.000 0.430 90 Q N 0.755 120.501 119.800 -0.091 0.000 2.096 90 Q HA -0.190 4.178 4.340 0.046 0.000 0.204 90 Q C 2.005 177.943 176.000 -0.103 0.000 0.982 90 Q CA 1.154 56.906 55.803 -0.084 0.000 0.850 90 Q CB -0.044 28.658 28.738 -0.060 0.000 0.901 90 Q HN 0.397 nan 8.270 nan 0.000 0.422 91 L N 0.135 121.294 121.223 -0.107 0.000 2.093 91 L HA -0.108 4.259 4.340 0.046 0.000 0.208 91 L C 2.631 179.399 176.870 -0.171 0.000 1.085 91 L CA 0.772 55.533 54.840 -0.131 0.000 0.755 91 L CB -0.686 41.293 42.059 -0.133 0.000 0.904 91 L HN 0.304 nan 8.230 nan 0.000 0.435 92 A N 0.405 123.132 122.820 -0.156 0.000 1.908 92 A HA -0.196 4.151 4.320 0.046 0.000 0.218 92 A C 2.541 180.036 177.584 -0.148 0.000 1.181 92 A CA 1.880 53.828 52.037 -0.148 0.000 0.627 92 A CB -0.637 18.291 19.000 -0.120 0.000 0.818 92 A HN 0.401 nan 8.150 nan 0.000 0.445 93 A N -0.752 121.982 122.820 -0.143 0.000 1.930 93 A HA -0.013 4.335 4.320 0.046 0.000 0.217 93 A C 2.418 179.869 177.584 -0.222 0.000 1.175 93 A CA 1.922 53.872 52.037 -0.145 0.000 0.627 93 A CB -0.731 18.197 19.000 -0.119 0.000 0.815 93 A HN 0.454 nan 8.150 nan 0.000 0.443 94 S N 0.073 115.607 115.700 -0.276 0.000 2.368 94 S HA -0.013 4.485 4.470 0.046 0.000 0.224 94 S C 2.318 176.529 174.600 -0.649 0.000 1.029 94 S CA 1.067 58.960 58.200 -0.513 0.000 0.988 94 S CB -0.468 62.520 63.200 -0.354 0.000 0.838 94 S HN 0.788 nan 8.310 nan 0.000 0.462 95 A N 2.106 124.719 122.820 -0.345 0.000 1.883 95 A HA -0.211 4.136 4.320 0.046 0.000 0.217 95 A C 2.011 179.573 177.584 -0.036 0.000 1.186 95 A CA 2.199 54.092 52.037 -0.241 0.000 0.624 95 A CB -0.642 18.162 19.000 -0.327 0.000 0.822 95 A HN 0.397 nan 8.150 nan 0.000 0.444 96 K N 0.121 120.467 120.400 -0.089 0.000 2.009 96 K HA -0.137 4.211 4.320 0.046 0.000 0.210 96 K C 2.111 178.681 176.600 -0.050 0.000 1.049 96 K CA 1.932 58.197 56.287 -0.037 0.000 0.929 96 K CB -0.386 32.077 32.500 -0.062 0.000 0.714 96 K HN 0.460 nan 8.250 nan 0.000 0.440 97 R N -0.967 119.428 120.500 -0.175 0.000 2.105 97 R HA -0.147 4.221 4.340 0.046 0.000 0.239 97 R C 1.733 178.007 176.300 -0.045 0.000 1.135 97 R CA 1.616 57.610 56.100 -0.177 0.000 0.967 97 R CB -0.373 29.732 30.300 -0.325 0.000 0.861 97 R HN 0.327 nan 8.270 nan 0.000 0.442 98 Y N -0.574 119.793 120.300 0.113 0.000 2.490 98 Y HA 0.229 4.805 4.550 0.045 0.000 0.281 98 Y C 1.520 177.513 175.900 0.155 0.000 1.174 98 Y CA 0.162 58.358 58.100 0.161 0.000 1.295 98 Y CB -0.103 38.517 38.460 0.267 0.000 1.062 98 Y HN 0.261 nan 8.280 nan 0.000 0.522 99 G N -0.516 108.434 108.800 0.250 0.000 2.149 99 G HA2 -0.291 3.697 3.960 0.046 0.000 0.235 99 G HA3 -0.291 3.697 3.960 0.046 0.000 0.235 99 G C -0.054 174.918 174.900 0.119 0.000 1.018 99 G CA -0.485 44.699 45.100 0.140 0.000 0.728 99 G HN 0.154 nan 8.290 nan 0.000 0.508 100 F N 0.636 120.618 119.950 0.052 0.000 2.490 100 F HA 0.291 4.845 4.527 0.046 0.000 0.336 100 F C 1.693 177.509 175.800 0.028 0.000 1.178 100 F CA 0.361 58.384 58.000 0.039 0.000 1.301 100 F CB 0.554 39.573 39.000 0.032 0.000 1.175 100 F HN 0.063 nan 8.300 nan 0.000 0.593 101 D N 0.732 121.226 120.400 0.158 0.000 2.305 101 D HA 0.217 4.884 4.640 0.046 0.000 0.206 101 D C 0.187 176.569 176.300 0.136 0.000 0.974 101 D CA 0.775 54.842 54.000 0.111 0.000 0.871 101 D CB 0.372 41.217 40.800 0.074 0.000 0.947 101 D HN 0.384 nan 8.370 nan 0.000 0.516 102 A N 0.296 123.228 122.820 0.186 0.000 2.612 102 A HA 0.525 4.873 4.320 0.046 0.000 0.293 102 A C -0.729 176.929 177.584 0.123 0.000 1.075 102 A CA -0.726 51.399 52.037 0.147 0.000 0.680 102 A CB 1.352 20.447 19.000 0.157 0.000 1.279 102 A HN -0.062 nan 8.150 nan 0.000 0.411 103 V N -1.534 118.424 119.914 0.074 0.000 3.096 103 V HA 1.007 5.154 4.120 0.046 0.000 0.319 103 V C 0.039 176.180 176.094 0.079 0.000 1.103 103 V CA -0.352 61.957 62.300 0.015 0.000 1.016 103 V CB 1.557 33.366 31.823 -0.024 0.000 1.090 103 V HN 1.658 nan 8.190 nan 0.000 0.449 104 S N 0.046 115.787 115.700 0.069 0.000 2.537 104 S HA 0.871 5.369 4.470 0.046 0.000 0.271 104 S C -0.986 173.785 174.600 0.285 0.000 1.148 104 S CA 0.112 58.464 58.200 0.254 0.000 0.868 104 S CB 1.594 65.008 63.200 0.356 0.000 1.115 104 S HN 2.255 nan 8.310 nan 0.000 0.461 105 A N 2.412 125.543 122.820 0.519 0.000 2.488 105 A HA 0.685 5.032 4.320 0.046 0.000 0.295 105 A C -0.593 177.407 177.584 0.694 0.000 1.045 105 A CA -0.505 51.833 52.037 0.502 0.000 0.703 105 A CB 1.305 20.459 19.000 0.256 0.000 1.271 105 A HN 1.172 nan 8.150 nan 0.000 0.400 106 V N 2.659 122.990 119.914 0.694 0.000 2.843 106 V HA 0.429 4.577 4.120 0.046 0.000 0.305 106 V C 1.037 177.290 176.094 0.265 0.000 1.065 106 V CA 0.745 63.196 62.300 0.252 0.000 1.116 106 V CB 1.212 33.077 31.823 0.070 0.000 0.968 106 V HN 1.352 nan 8.190 nan 0.000 0.487 107 T N 6.769 121.430 114.554 0.177 0.000 2.871 107 T HA 0.180 4.558 4.350 0.046 0.000 0.296 107 T C -2.309 172.480 174.700 0.149 0.000 0.998 107 T CA -0.899 61.262 62.100 0.102 0.000 1.162 107 T CB 0.443 69.289 68.868 -0.036 0.000 0.947 107 T HN 0.721 nan 8.240 nan 0.000 0.536 108 P HA 0.203 nan 4.420 nan 0.000 0.268 108 P C -0.472 176.982 177.300 0.257 0.000 1.205 108 P CA -0.315 62.759 63.100 -0.043 0.000 0.771 108 P CB 0.303 31.701 31.700 -0.504 0.000 0.858 109 F N 0.704 120.749 119.950 0.160 0.000 2.746 109 F HA 0.521 5.075 4.527 0.046 0.000 0.378 109 F C 1.533 177.389 175.800 0.094 0.000 1.165 109 F CA -1.313 56.738 58.000 0.085 0.000 1.089 109 F CB -0.296 38.670 39.000 -0.057 0.000 1.439 109 F HN 0.420 nan 8.300 nan 0.000 0.516 110 Y N -0.938 119.431 120.300 0.115 0.000 2.736 110 Y HA -0.400 4.178 4.550 0.045 0.000 0.479 110 Y C -0.295 175.407 175.900 -0.331 0.000 1.110 110 Y CA 1.661 59.661 58.100 -0.167 0.000 2.900 110 Y CB -1.722 36.529 38.460 -0.348 0.000 1.048 110 Y HN 0.534 nan 8.280 nan 0.000 0.588 111 Y N 4.118 124.353 120.300 -0.108 0.000 2.411 111 Y HA 0.340 4.918 4.550 0.046 0.000 0.333 111 Y C -1.907 173.528 175.900 -0.774 0.000 1.186 111 Y CA -2.192 55.608 58.100 -0.499 0.000 1.381 111 Y CB -0.314 37.715 38.460 -0.719 0.000 1.273 111 Y HN 0.012 nan 8.280 nan 0.000 0.546 112 P HA 0.111 nan 4.420 nan 0.000 0.276 112 P C -1.115 175.899 177.300 -0.476 0.000 1.264 112 P CA 0.149 63.061 63.100 -0.314 0.000 0.769 112 P CB 0.049 31.659 31.700 -0.149 0.000 0.840 113 F N 0.425 120.349 119.950 -0.044 0.000 2.507 113 F HA 0.422 4.977 4.527 0.046 0.000 0.327 113 F C 1.371 177.060 175.800 -0.185 0.000 1.068 113 F CA -0.659 57.215 58.000 -0.211 0.000 0.965 113 F CB 0.999 39.713 39.000 -0.477 0.000 1.192 113 F HN 0.198 nan 8.300 nan 0.000 0.476 114 S N 1.076 116.809 115.700 0.054 0.000 2.624 114 S HA 0.175 4.672 4.470 0.046 0.000 0.263 114 S C 0.747 175.438 174.600 0.151 0.000 1.287 114 S CA -0.457 57.807 58.200 0.106 0.000 0.990 114 S CB 0.386 63.641 63.200 0.092 0.000 0.950 114 S HN 0.605 nan 8.310 nan 0.000 0.561 115 F N 1.178 121.225 119.950 0.163 0.000 2.186 115 F HA 0.016 4.569 4.527 0.045 0.000 0.299 115 F C 2.286 178.196 175.800 0.183 0.000 1.090 115 F CA 1.906 60.060 58.000 0.256 0.000 1.307 115 F CB -0.544 38.566 39.000 0.184 0.000 1.019 115 F HN 0.774 nan 8.300 nan 0.000 0.489 116 E N 0.728 120.931 120.200 0.005 0.000 2.077 116 E HA -0.196 4.181 4.350 0.046 0.000 0.193 116 E C 2.028 178.554 176.600 -0.123 0.000 0.989 116 E CA 1.848 58.187 56.400 -0.101 0.000 0.800 116 E CB -0.324 29.383 29.700 0.012 0.000 0.746 116 E HN 0.595 nan 8.360 nan 0.000 0.452 117 E N -1.084 119.052 120.200 -0.106 0.000 2.110 117 E HA -0.197 4.181 4.350 0.046 0.000 0.193 117 E C 2.021 178.488 176.600 -0.221 0.000 0.988 117 E CA 1.216 57.514 56.400 -0.170 0.000 0.804 117 E CB -0.258 29.338 29.700 -0.173 0.000 0.745 117 E HN 0.540 nan 8.360 nan 0.000 0.458 118 H N -0.518 118.483 119.070 -0.115 0.000 2.353 118 H HA -0.128 4.456 4.556 0.047 0.000 0.300 118 H C 2.276 177.578 175.328 -0.043 0.000 1.090 118 H CA 1.368 57.352 56.048 -0.107 0.000 1.327 118 H CB -0.063 29.714 29.762 0.025 0.000 1.383 118 H HN 0.201 nan 8.280 nan 0.000 0.508 119 C N 0.584 119.839 119.300 -0.075 0.000 2.436 119 C HA -0.132 4.356 4.460 0.046 0.000 0.277 119 C C 2.300 177.305 174.990 0.024 0.000 1.241 119 C CA 0.898 59.888 59.018 -0.047 0.000 1.721 119 C CB -0.478 27.115 27.740 -0.244 0.000 2.043 119 C HN 0.627 nan 8.230 nan 0.000 0.472 120 D N -0.509 119.870 120.400 -0.035 0.000 2.190 120 D HA -0.166 4.502 4.640 0.046 0.000 0.200 120 D C 1.700 177.985 176.300 -0.026 0.000 0.992 120 D CA 1.676 55.657 54.000 -0.032 0.000 0.854 120 D CB -0.647 40.120 40.800 -0.056 0.000 0.936 120 D HN 0.696 nan 8.370 nan 0.000 0.462 121 H N -0.629 118.344 119.070 -0.162 0.000 2.293 121 H HA -0.168 4.416 4.556 0.045 0.000 0.300 121 H C 1.753 176.957 175.328 -0.207 0.000 1.082 121 H CA 1.685 57.587 56.048 -0.244 0.000 1.308 121 H CB -0.341 29.202 29.762 -0.365 0.000 1.375 121 H HN 0.096 nan 8.280 nan 0.000 0.495 122 Y N 0.708 121.027 120.300 0.033 0.000 2.165 122 Y HA -0.187 4.392 4.550 0.047 0.000 0.286 122 Y C 2.789 178.653 175.900 -0.060 0.000 1.155 122 Y CA 1.649 59.739 58.100 -0.017 0.000 1.164 122 Y CB -0.323 38.161 38.460 0.040 0.000 0.978 122 Y HN 0.187 nan 8.280 nan 0.000 0.513 123 R N -0.494 120.057 120.500 0.085 0.000 2.081 123 R HA -0.155 4.212 4.340 0.046 0.000 0.235 123 R C 2.521 178.806 176.300 -0.026 0.000 1.131 123 R CA 1.172 57.287 56.100 0.025 0.000 0.960 123 R CB -0.653 29.651 30.300 0.007 0.000 0.856 123 R HN 0.332 nan 8.270 nan 0.000 0.436 124 A N 1.116 123.890 122.820 -0.077 0.000 1.902 124 A HA -0.137 4.210 4.320 0.046 0.000 0.217 124 A C 2.132 179.642 177.584 -0.122 0.000 1.181 124 A CA 1.257 53.228 52.037 -0.109 0.000 0.623 124 A CB -0.417 18.492 19.000 -0.152 0.000 0.818 124 A HN 0.185 nan 8.150 nan 0.000 0.443 125 I N -0.554 119.921 120.570 -0.158 0.000 2.286 125 I HA -0.192 4.006 4.170 0.046 0.000 0.245 125 I C 2.206 178.287 176.117 -0.060 0.000 1.104 125 I CA 0.983 62.197 61.300 -0.143 0.000 1.397 125 I CB -0.293 37.594 38.000 -0.189 0.000 1.072 125 I HN 0.261 nan 8.210 nan 0.000 0.417 126 I N 0.928 121.490 120.570 -0.013 0.000 2.264 126 I HA -0.346 3.852 4.170 0.046 0.000 0.248 126 I C 2.168 178.277 176.117 -0.014 0.000 1.111 126 I CA 1.804 63.108 61.300 0.006 0.000 1.382 126 I CB -0.382 37.636 38.000 0.030 0.000 1.060 126 I HN 0.292 nan 8.210 nan 0.000 0.418 127 D N 0.207 120.590 120.400 -0.027 0.000 2.097 127 D HA -0.149 4.519 4.640 0.046 0.000 0.197 127 D C 2.206 178.483 176.300 -0.040 0.000 0.984 127 D CA 1.388 55.370 54.000 -0.031 0.000 0.826 127 D CB 0.142 40.921 40.800 -0.035 0.000 0.973 127 D HN 0.096 nan 8.370 nan 0.000 0.460 128 S N -0.427 115.239 115.700 -0.056 0.000 2.423 128 S HA -0.062 4.436 4.470 0.046 0.000 0.231 128 S C 1.925 176.488 174.600 -0.062 0.000 1.014 128 S CA 0.793 58.955 58.200 -0.065 0.000 0.965 128 S CB -0.176 62.973 63.200 -0.084 0.000 0.785 128 S HN 0.442 nan 8.310 nan 0.000 0.495 129 A N 1.012 123.801 122.820 -0.051 0.000 2.119 129 A HA 0.076 4.423 4.320 0.046 0.000 0.216 129 A C 0.887 178.457 177.584 -0.023 0.000 1.152 129 A CA 0.777 52.790 52.037 -0.040 0.000 0.708 129 A CB -0.378 18.608 19.000 -0.024 0.000 0.805 129 A HN 0.371 nan 8.150 nan 0.000 0.460 130 D N -2.802 117.585 120.400 -0.021 0.000 2.697 130 D HA -0.118 4.550 4.640 0.046 0.000 0.238 130 D C 0.914 177.211 176.300 -0.004 0.000 1.152 130 D CA 1.932 55.923 54.000 -0.015 0.000 0.666 130 D CB -1.427 39.359 40.800 -0.022 0.000 1.037 130 D HN 1.249 nan 8.370 nan 0.000 0.423 131 G N -1.527 107.275 108.800 0.003 0.000 2.316 131 G HA2 -0.223 3.765 3.960 0.046 0.000 0.203 131 G HA3 -0.223 3.765 3.960 0.046 0.000 0.203 131 G C 0.132 175.045 174.900 0.022 0.000 0.999 131 G CA -0.113 44.994 45.100 0.012 0.000 0.649 131 G HN 0.448 nan 8.290 nan 0.000 0.489 132 L N 4.037 125.275 121.223 0.026 0.000 2.455 132 L HA 0.407 4.775 4.340 0.046 0.000 0.272 132 L C -1.181 175.716 176.870 0.045 0.000 1.174 132 L CA -1.178 53.688 54.840 0.044 0.000 0.869 132 L CB 0.198 42.288 42.059 0.051 0.000 1.130 132 L HN 0.083 nan 8.230 nan 0.000 0.474 133 P HA 0.128 nan 4.420 nan 0.000 0.272 133 P C -0.803 176.541 177.300 0.074 0.000 1.223 133 P CA -0.615 62.519 63.100 0.057 0.000 0.784 133 P CB 0.814 32.550 31.700 0.060 0.000 0.923 134 M N 2.755 122.396 119.600 0.069 0.000 2.238 134 M HA 0.313 4.820 4.480 0.046 0.000 0.350 134 M C -1.468 174.893 176.300 0.102 0.000 1.138 134 M CA -0.527 54.828 55.300 0.091 0.000 1.040 134 M CB 1.045 33.696 32.600 0.084 0.000 1.639 134 M HN -0.012 nan 8.290 nan 0.000 0.451 135 V N 6.240 126.252 119.914 0.163 0.000 2.311 135 V HA 0.323 4.471 4.120 0.046 0.000 0.275 135 V C -0.351 175.865 176.094 0.204 0.000 1.022 135 V CA -0.922 61.497 62.300 0.198 0.000 0.830 135 V CB 0.821 32.821 31.823 0.295 0.000 1.012 135 V HN 0.719 nan 8.190 nan 0.000 0.452 136 V N 6.005 125.955 119.914 0.062 0.000 2.485 136 V HA 0.026 4.173 4.120 0.046 0.000 0.287 136 V C -0.154 176.068 176.094 0.213 0.000 1.022 136 V CA 0.029 62.312 62.300 -0.029 0.000 1.067 136 V CB 0.170 31.821 31.823 -0.287 0.000 0.967 136 V HN 0.716 nan 8.190 nan 0.000 0.479 137 Y N 6.672 127.102 120.300 0.217 0.000 2.385 137 Y HA 0.348 4.929 4.550 0.051 0.000 0.341 137 Y C 0.163 176.161 175.900 0.164 0.000 0.965 137 Y CA -1.733 56.489 58.100 0.203 0.000 1.180 137 Y CB 0.811 39.457 38.460 0.311 0.000 1.139 137 Y HN 0.731 nan 8.280 nan 0.000 0.502 138 N N 7.315 126.285 118.700 0.451 0.000 2.469 138 N HA 0.360 5.128 4.740 0.046 0.000 0.253 138 N C -1.359 174.256 175.510 0.174 0.000 0.970 138 N CA -0.223 52.957 53.050 0.216 0.000 0.940 138 N CB 0.644 39.211 38.487 0.133 0.000 1.128 138 N HN 0.801 nan 8.380 nan 0.000 0.503 139 I N 6.101 126.701 120.570 0.050 0.000 2.867 139 I HA 0.325 4.523 4.170 0.046 0.000 0.282 139 I C -2.133 173.987 176.117 0.005 0.000 1.437 139 I CA -2.173 59.141 61.300 0.023 0.000 0.918 139 I CB 1.404 39.419 38.000 0.025 0.000 1.612 139 I HN 0.439 nan 8.210 nan 0.000 0.592 140 P HA -0.223 nan 4.420 nan 0.000 0.216 140 P C 1.633 178.958 177.300 0.041 0.000 1.154 140 P CA 1.902 65.025 63.100 0.039 0.000 0.865 140 P CB 0.172 31.906 31.700 0.057 0.000 0.789 141 A N -0.669 122.199 122.820 0.080 0.000 1.892 141 A HA -0.202 4.145 4.320 0.046 0.000 0.218 141 A C 2.234 179.839 177.584 0.035 0.000 1.188 141 A CA 1.878 53.966 52.037 0.085 0.000 0.631 141 A CB -1.575 17.529 19.000 0.175 0.000 0.822 141 A HN 0.160 nan 8.150 nan 0.000 0.447 142 L N -0.580 120.650 121.223 0.012 0.000 2.298 142 L HA -0.026 4.341 4.340 0.046 0.000 0.209 142 L C 2.768 179.564 176.870 -0.123 0.000 1.084 142 L CA 1.254 56.061 54.840 -0.054 0.000 0.816 142 L CB -0.297 41.727 42.059 -0.059 0.000 0.967 142 L HN 0.588 nan 8.230 nan 0.000 0.460 143 S N -0.558 115.082 115.700 -0.101 0.000 2.478 143 S HA 0.067 4.564 4.470 0.046 0.000 0.222 143 S C 1.662 176.264 174.600 0.003 0.000 1.008 143 S CA 0.532 58.682 58.200 -0.082 0.000 0.928 143 S CB 0.244 63.416 63.200 -0.046 0.000 0.781 143 S HN 0.478 nan 8.310 nan 0.000 0.518 144 G N 0.685 109.484 108.800 -0.002 0.000 2.187 144 G HA2 -0.232 3.756 3.960 0.046 0.000 0.261 144 G HA3 -0.232 3.756 3.960 0.046 0.000 0.261 144 G C 0.006 174.929 174.900 0.038 0.000 1.000 144 G CA 0.350 45.456 45.100 0.010 0.000 0.718 144 G HN 0.804 nan 8.290 nan 0.000 0.519 145 V N 0.163 120.107 119.914 0.051 0.000 2.364 145 V HA 0.426 4.574 4.120 0.046 0.000 0.272 145 V C 0.450 176.573 176.094 0.049 0.000 1.036 145 V CA -0.333 62.008 62.300 0.069 0.000 0.880 145 V CB 1.528 33.378 31.823 0.045 0.000 0.991 145 V HN 0.310 nan 8.190 nan 0.000 0.460 146 K N 6.046 126.480 120.400 0.057 0.000 2.360 146 K HA 0.503 4.850 4.320 0.046 0.000 0.235 146 K C -0.726 175.894 176.600 0.033 0.000 1.077 146 K CA -0.219 56.093 56.287 0.041 0.000 1.035 146 K CB 0.707 33.228 32.500 0.035 0.000 1.623 146 K HN 0.555 nan 8.250 nan 0.000 0.462 147 L N 1.848 123.086 121.223 0.026 0.000 2.397 147 L HA 0.167 4.535 4.340 0.046 0.000 0.271 147 L C 1.206 178.050 176.870 -0.043 0.000 1.148 147 L CA -0.327 54.507 54.840 -0.011 0.000 0.825 147 L CB 0.543 42.610 42.059 0.013 0.000 1.117 147 L HN 0.544 nan 8.230 nan 0.000 0.456 148 T N -0.733 113.761 114.554 -0.101 0.000 2.816 148 T HA 0.166 4.544 4.350 0.046 0.000 0.282 148 T C 0.892 175.534 174.700 -0.096 0.000 0.993 148 T CA -0.742 61.304 62.100 -0.090 0.000 0.994 148 T CB 1.089 69.891 68.868 -0.110 0.000 1.025 148 T HN 0.476 nan 8.240 nan 0.000 0.529 149 L N 0.460 121.638 121.223 -0.075 0.000 2.046 149 L HA -0.006 4.362 4.340 0.046 0.000 0.208 149 L C 2.026 178.862 176.870 -0.058 0.000 1.077 149 L CA 1.920 56.722 54.840 -0.064 0.000 0.747 149 L CB -1.045 40.966 42.059 -0.080 0.000 0.896 149 L HN 0.709 nan 8.230 nan 0.000 0.432 150 D N -0.917 119.435 120.400 -0.080 0.000 2.178 150 D HA -0.181 4.486 4.640 0.046 0.000 0.202 150 D C 2.137 178.362 176.300 -0.125 0.000 0.974 150 D CA 1.076 55.032 54.000 -0.072 0.000 0.841 150 D CB 0.052 40.808 40.800 -0.073 0.000 0.953 150 D HN 0.567 nan 8.370 nan 0.000 0.478 151 Q N 0.105 119.730 119.800 -0.291 0.000 2.079 151 Q HA -0.052 4.316 4.340 0.046 0.000 0.200 151 Q C 2.485 178.419 176.000 -0.109 0.000 0.974 151 Q CA 0.663 56.094 55.803 -0.620 0.000 0.840 151 Q CB 0.085 28.181 28.738 -1.071 0.000 0.898 151 Q HN 0.318 nan 8.270 nan 0.000 0.430 152 I N 1.319 121.864 120.570 -0.042 0.000 2.163 152 I HA -0.320 3.878 4.170 0.046 0.000 0.243 152 I C 1.798 177.957 176.117 0.070 0.000 1.085 152 I CA 0.907 62.233 61.300 0.044 0.000 1.347 152 I CB -0.402 37.612 38.000 0.023 0.000 1.044 152 I HN 0.227 nan 8.210 nan 0.000 0.408 153 N N 0.441 119.198 118.700 0.096 0.000 2.137 153 N HA -0.163 4.605 4.740 0.046 0.000 0.190 153 N C 1.833 177.429 175.510 0.142 0.000 1.017 153 N CA 1.969 55.133 53.050 0.190 0.000 0.859 153 N CB -0.706 37.887 38.487 0.177 0.000 1.002 153 N HN 0.364 nan 8.380 nan 0.000 0.428 154 T N 1.697 116.346 114.554 0.159 0.000 2.737 154 T HA 0.040 4.417 4.350 0.046 0.000 0.265 154 T C 2.163 176.968 174.700 0.176 0.000 1.038 154 T CA 0.442 62.668 62.100 0.210 0.000 1.144 154 T CB -0.279 68.815 68.868 0.376 0.000 0.866 154 T HN 0.126 nan 8.240 nan 0.000 0.434 155 L N 1.517 122.872 121.223 0.221 0.000 2.043 155 L HA -0.127 4.240 4.340 0.046 0.000 0.212 155 L C 2.718 179.552 176.870 -0.059 0.000 1.075 155 L CA 1.361 56.239 54.840 0.063 0.000 0.752 155 L CB -0.748 41.342 42.059 0.052 0.000 0.891 155 L HN 0.281 nan 8.230 nan 0.000 0.432 156 V N -3.955 115.905 119.914 -0.089 0.000 3.217 156 V HA -0.062 4.085 4.120 0.046 0.000 0.264 156 V C 1.780 177.777 176.094 -0.162 0.000 1.135 156 V CA 1.501 63.689 62.300 -0.187 0.000 1.142 156 V CB -0.873 30.737 31.823 -0.355 0.000 0.754 156 V HN 0.576 nan 8.190 nan 0.000 0.484 157 T N -1.964 112.543 114.554 -0.078 0.000 3.134 157 T HA 0.434 4.812 4.350 0.046 0.000 0.260 157 T C 0.394 175.094 174.700 0.001 0.000 1.027 157 T CA -0.335 61.751 62.100 -0.023 0.000 0.913 157 T CB -0.426 68.464 68.868 0.037 0.000 1.046 157 T HN 0.381 nan 8.240 nan 0.000 0.553 158 L N 2.268 123.485 121.223 -0.009 0.000 2.485 158 L HA 0.278 4.645 4.340 0.046 0.000 0.275 158 L C -2.124 174.746 176.870 -0.001 0.000 1.207 158 L CA -2.036 52.805 54.840 0.002 0.000 0.855 158 L CB 0.080 42.138 42.059 -0.003 0.000 1.114 158 L HN -0.011 nan 8.230 nan 0.000 0.485 159 P HA 0.032 nan 4.420 nan 0.000 0.263 159 P C 0.684 177.989 177.300 0.008 0.000 1.195 159 P CA 0.741 63.846 63.100 0.008 0.000 0.762 159 P CB 0.675 32.381 31.700 0.010 0.000 0.799 160 G N 1.508 110.312 108.800 0.007 0.000 2.194 160 G HA2 -0.209 3.779 3.960 0.046 0.000 0.236 160 G HA3 -0.209 3.779 3.960 0.046 0.000 0.236 160 G C 0.078 174.984 174.900 0.011 0.000 0.987 160 G CA -0.228 44.879 45.100 0.012 0.000 0.635 160 G HN 0.523 nan 8.290 nan 0.000 0.520 161 V N 0.952 120.862 119.914 -0.007 0.000 2.530 161 V HA 0.594 4.741 4.120 0.046 0.000 0.282 161 V C 1.381 177.464 176.094 -0.019 0.000 1.048 161 V CA 1.061 63.347 62.300 -0.023 0.000 0.997 161 V CB 1.461 33.242 31.823 -0.070 0.000 0.987 161 V HN 0.787 nan 8.190 nan 0.000 0.477 162 G N 2.765 111.566 108.800 0.001 0.000 3.528 162 G HA2 0.658 4.646 3.960 0.046 0.000 0.266 162 G HA3 0.658 4.646 3.960 0.046 0.000 0.266 162 G C 0.028 174.926 174.900 -0.004 0.000 1.004 162 G CA 0.658 45.758 45.100 0.001 0.000 0.853 162 G HN 1.130 nan 8.290 nan 0.000 0.501 163 A N -0.555 122.267 122.820 0.003 0.000 2.590 163 A HA 0.686 5.033 4.320 0.046 0.000 0.294 163 A C -2.110 175.495 177.584 0.035 0.000 1.046 163 A CA -0.498 51.542 52.037 0.005 0.000 0.684 163 A CB 1.258 20.320 19.000 0.103 0.000 1.279 163 A HN 0.701 nan 8.150 nan 0.000 0.415 167 T N 1.709 116.209 114.554 -0.090 0.000 3.316 167 T HA 0.636 5.014 4.350 0.046 0.000 0.341 167 T C -0.738 173.801 174.700 -0.269 0.000 1.397 167 T CA 0.026 61.922 62.100 -0.340 0.000 1.085 167 T CB 0.316 68.985 68.868 -0.332 0.000 1.160 167 T HN 0.376 nan 8.240 nan 0.000 0.694 168 S N 0.921 116.571 115.700 -0.083 0.000 2.535 168 S HA 0.573 5.071 4.470 0.046 0.000 0.272 168 S C 0.893 175.695 174.600 0.336 0.000 1.149 168 S CA -0.483 57.833 58.200 0.193 0.000 0.888 168 S CB 1.302 64.568 63.200 0.109 0.000 1.110 168 S HN 0.528 nan 8.310 nan 0.000 0.463 169 G N 1.428 110.444 108.800 0.359 0.000 3.042 169 G HA2 0.129 4.117 3.960 0.046 0.000 0.212 169 G HA3 0.129 4.117 3.960 0.046 0.000 0.212 169 G C 0.070 175.055 174.900 0.142 0.000 1.166 169 G CA -0.080 45.158 45.100 0.230 0.000 0.767 169 G HN 0.668 nan 8.290 nan 0.000 0.546 170 D N 1.143 121.624 120.400 0.135 0.000 2.435 170 D HA 0.137 4.805 4.640 0.046 0.000 0.230 170 D C 1.456 177.823 176.300 0.112 0.000 1.215 170 D CA -0.339 53.731 54.000 0.117 0.000 0.947 170 D CB 0.280 41.143 40.800 0.105 0.000 1.048 170 D HN 0.084 nan 8.370 nan 0.000 0.512 171 L N 3.343 124.636 121.223 0.116 0.000 2.610 171 L HA -0.079 4.288 4.340 0.046 0.000 0.232 171 L C 1.546 178.503 176.870 0.146 0.000 1.149 171 L CA 0.113 55.016 54.840 0.104 0.000 0.872 171 L CB -0.358 41.751 42.059 0.083 0.000 0.992 171 L HN 0.433 nan 8.230 nan 0.000 0.447 172 Y N 1.250 121.563 120.300 0.022 0.000 2.153 172 Y HA -0.256 4.321 4.550 0.045 0.000 0.289 172 Y C 2.637 178.547 175.900 0.016 0.000 1.127 172 Y CA 1.649 59.758 58.100 0.015 0.000 1.131 172 Y CB -0.432 38.035 38.460 0.013 0.000 0.995 172 Y HN 0.147 nan 8.280 nan 0.000 0.505 173 Q N -0.429 119.303 119.800 -0.113 0.000 2.096 173 Q HA -0.288 4.080 4.340 0.046 0.000 0.204 173 Q C 2.359 178.302 176.000 -0.095 0.000 0.982 173 Q CA 2.291 57.974 55.803 -0.199 0.000 0.850 173 Q CB -0.278 28.408 28.738 -0.087 0.000 0.901 173 Q HN 0.552 nan 8.270 nan 0.000 0.422 174 M N 0.817 120.408 119.600 -0.015 0.000 2.089 174 M HA -0.241 4.266 4.480 0.046 0.000 0.257 174 M C 1.885 178.178 176.300 -0.012 0.000 1.071 174 M CA 1.866 57.166 55.300 0.001 0.000 1.096 174 M CB -0.312 32.302 32.600 0.024 0.000 1.330 174 M HN 0.206 nan 8.290 nan 0.000 0.403 175 E N -0.281 119.918 120.200 -0.002 0.000 2.106 175 E HA -0.219 4.159 4.350 0.046 0.000 0.192 175 E C 1.908 178.486 176.600 -0.037 0.000 0.984 175 E CA 1.585 57.988 56.400 0.005 0.000 0.806 175 E CB -0.232 29.508 29.700 0.066 0.000 0.750 175 E HN 0.746 nan 8.360 nan 0.000 0.458 176 Q N -0.084 119.647 119.800 -0.115 0.000 2.167 176 Q HA -0.071 4.296 4.340 0.046 0.000 0.202 176 Q C 2.401 178.345 176.000 -0.094 0.000 0.970 176 Q CA 1.194 56.906 55.803 -0.151 0.000 0.855 176 Q CB 0.011 28.568 28.738 -0.301 0.000 0.911 176 Q HN 0.346 nan 8.270 nan 0.000 0.438 177 I N 0.204 120.745 120.570 -0.049 0.000 2.233 177 I HA -0.236 3.961 4.170 0.046 0.000 0.243 177 I C 2.479 178.628 176.117 0.053 0.000 1.093 177 I CA 0.794 62.119 61.300 0.042 0.000 1.380 177 I CB -0.124 37.910 38.000 0.055 0.000 1.067 177 I HN 0.071 nan 8.210 nan 0.000 0.413 178 R N 1.591 122.099 120.500 0.013 0.000 2.105 178 R HA -0.202 4.165 4.340 0.046 0.000 0.239 178 R C 2.255 178.546 176.300 -0.016 0.000 1.135 178 R CA 1.724 57.827 56.100 0.006 0.000 0.967 178 R CB -0.593 29.703 30.300 -0.008 0.000 0.861 178 R HN 0.236 nan 8.270 nan 0.000 0.442 179 R N -0.371 120.105 120.500 -0.039 0.000 2.115 179 R HA -0.079 4.288 4.340 0.046 0.000 0.226 179 R C 1.788 178.024 176.300 -0.106 0.000 1.100 179 R CA 1.615 57.681 56.100 -0.055 0.000 0.980 179 R CB -0.149 30.124 30.300 -0.045 0.000 0.875 179 R HN 0.245 nan 8.270 nan 0.000 0.445 180 E N -0.345 119.744 120.200 -0.186 0.000 2.170 180 E HA -0.073 4.305 4.350 0.046 0.000 0.191 180 E C -0.391 175.881 176.600 -0.547 0.000 0.981 180 E CA 1.085 57.251 56.400 -0.390 0.000 0.830 180 E CB 0.295 29.672 29.700 -0.539 0.000 0.775 180 E HN 0.528 nan 8.360 nan 0.000 0.470 181 H N -0.873 118.182 119.070 -0.025 0.000 2.423 181 H HA 0.257 4.839 4.556 0.044 0.000 0.237 181 H C -2.072 173.240 175.328 -0.027 0.000 1.391 181 H CA -1.909 54.126 56.048 -0.023 0.000 1.453 181 H CB 1.348 31.094 29.762 -0.025 0.000 1.484 181 H HN 0.091 nan 8.280 nan 0.000 0.505 182 P HA -0.180 nan 4.420 nan 0.000 0.218 182 P C 0.581 177.891 177.300 0.018 0.000 1.146 182 P CA 1.329 64.439 63.100 0.016 0.000 0.813 182 P CB 0.411 32.112 31.700 0.002 0.000 0.778 183 D N -2.018 118.400 120.400 0.030 0.000 2.398 183 D HA 0.076 4.743 4.640 0.046 0.000 0.210 183 D C 0.626 176.923 176.300 -0.005 0.000 1.094 183 D CA -0.226 53.780 54.000 0.010 0.000 0.839 183 D CB -0.006 40.802 40.800 0.012 0.000 0.963 183 D HN 0.115 nan 8.370 nan 0.000 0.506 184 L N 1.958 123.184 121.223 0.006 0.000 2.499 184 L HA 0.026 4.393 4.340 0.046 0.000 0.273 184 L C -0.172 176.645 176.870 -0.090 0.000 1.195 184 L CA -0.005 54.810 54.840 -0.041 0.000 0.882 184 L CB 0.880 42.914 42.059 -0.041 0.000 1.133 184 L HN -0.292 nan 8.230 nan 0.000 0.483 185 V N 6.925 126.757 119.914 -0.137 0.000 2.479 185 V HA 0.106 4.254 4.120 0.046 0.000 0.281 185 V C 0.045 175.936 176.094 -0.338 0.000 1.031 185 V CA -0.050 62.093 62.300 -0.263 0.000 1.038 185 V CB 0.724 32.366 31.823 -0.302 0.000 0.981 185 V HN 0.607 nan 8.190 nan 0.000 0.478 186 L N 7.891 128.903 121.223 -0.351 0.000 2.427 186 L HA 0.516 4.884 4.340 0.046 0.000 0.264 186 L C -1.005 175.746 176.870 -0.199 0.000 0.989 186 L CA -0.207 54.500 54.840 -0.221 0.000 0.865 186 L CB 1.093 43.090 42.059 -0.103 0.000 1.209 186 L HN 0.502 nan 8.230 nan 0.000 0.430 187 Y N 2.690 122.975 120.300 -0.025 0.000 2.313 187 Y HA 0.326 4.899 4.550 0.038 0.000 0.332 187 Y C 0.773 176.655 175.900 -0.031 0.000 1.071 187 Y CA -0.271 57.815 58.100 -0.024 0.000 1.169 187 Y CB 0.805 39.219 38.460 -0.077 0.000 1.192 187 Y HN 0.638 nan 8.280 nan 0.000 0.487 188 N N 1.358 120.164 118.700 0.177 0.000 2.452 188 N HA 0.181 4.949 4.740 0.046 0.000 0.266 188 N C 0.945 176.515 175.510 0.101 0.000 1.175 188 N CA 0.351 53.481 53.050 0.133 0.000 0.945 188 N CB 0.755 39.331 38.487 0.149 0.000 1.063 188 N HN 0.901 nan 8.380 nan 0.000 0.472 189 G N 2.287 111.073 108.800 -0.024 0.000 2.719 189 G HA2 -0.043 3.944 3.960 0.046 0.000 0.211 189 G HA3 -0.043 3.944 3.960 0.046 0.000 0.211 189 G C -0.404 174.393 174.900 -0.172 0.000 1.140 189 G CA 0.177 45.161 45.100 -0.194 0.000 0.790 189 G HN 0.517 nan 8.290 nan 0.000 0.529 190 Y N 2.068 122.406 120.300 0.064 0.000 2.454 190 Y HA 0.300 4.877 4.550 0.045 0.000 0.345 190 Y C 0.699 176.682 175.900 0.137 0.000 0.970 190 Y CA -1.863 56.282 58.100 0.076 0.000 1.204 190 Y CB 1.313 39.819 38.460 0.078 0.000 1.122 190 Y HN 0.011 nan 8.280 nan 0.000 0.514 191 D N 1.095 121.664 120.400 0.280 0.000 2.182 191 D HA -0.202 4.466 4.640 0.046 0.000 0.201 191 D C 1.335 177.857 176.300 0.370 0.000 0.986 191 D CA 1.513 55.681 54.000 0.279 0.000 0.847 191 D CB -0.039 40.862 40.800 0.168 0.000 0.942 191 D HN 0.587 nan 8.370 nan 0.000 0.467 192 N N 0.774 119.633 118.700 0.265 0.000 2.461 192 N HA -0.055 4.713 4.740 0.046 0.000 0.188 192 N C 1.230 176.848 175.510 0.180 0.000 1.134 192 N CA 0.183 53.348 53.050 0.192 0.000 0.878 192 N CB -0.522 38.024 38.487 0.098 0.000 0.972 192 N HN 0.429 nan 8.380 nan 0.000 0.456 193 I N -5.567 115.145 120.570 0.237 0.000 3.817 193 I HA 0.390 4.588 4.170 0.046 0.000 0.325 193 I C 0.741 177.004 176.117 0.243 0.000 1.550 193 I CA -0.768 60.651 61.300 0.198 0.000 1.100 193 I CB -0.241 37.848 38.000 0.149 0.000 1.216 193 I HN -0.232 nan 8.210 nan 0.000 0.481 194 F N 3.086 123.145 119.950 0.181 0.000 2.063 194 F HA -0.262 4.275 4.527 0.017 0.000 0.298 194 F C 2.507 178.384 175.800 0.129 0.000 1.109 194 F CA 2.702 60.817 58.000 0.192 0.000 1.212 194 F CB -0.142 39.053 39.000 0.324 0.000 0.973 194 F HN 0.237 nan 8.300 nan 0.000 0.480 195 A N -0.608 122.326 122.820 0.190 0.000 1.892 195 A HA -0.223 4.125 4.320 0.046 0.000 0.218 195 A C 2.352 179.914 177.584 -0.037 0.000 1.188 195 A CA 2.340 54.397 52.037 0.033 0.000 0.631 195 A CB -1.367 17.688 19.000 0.092 0.000 0.822 195 A HN 0.477 nan 8.150 nan 0.000 0.447 196 S N -0.572 115.137 115.700 0.015 0.000 2.383 196 S HA -0.024 4.473 4.470 0.046 0.000 0.227 196 S C 2.073 176.662 174.600 -0.017 0.000 1.026 196 S CA 0.999 59.204 58.200 0.008 0.000 0.981 196 S CB -0.649 62.574 63.200 0.038 0.000 0.818 196 S HN 0.790 nan 8.310 nan 0.000 0.472 197 G N 1.911 110.694 108.800 -0.029 0.000 2.440 197 G HA2 -0.154 3.834 3.960 0.046 0.000 0.218 197 G HA3 -0.154 3.834 3.960 0.046 0.000 0.218 197 G C 1.334 176.160 174.900 -0.124 0.000 1.154 197 G CA 0.663 45.733 45.100 -0.051 0.000 0.767 197 G HN 0.424 nan 8.290 nan 0.000 0.552 198 L N -0.408 120.667 121.223 -0.247 0.000 2.012 198 L HA -0.068 4.299 4.340 0.046 0.000 0.210 198 L C 2.705 179.503 176.870 -0.119 0.000 1.073 198 L CA 0.666 55.361 54.840 -0.242 0.000 0.748 198 L CB -0.534 41.312 42.059 -0.355 0.000 0.891 198 L HN 0.212 nan 8.230 nan 0.000 0.431 199 L N 0.283 121.455 121.223 -0.086 0.000 2.079 199 L HA -0.175 4.192 4.340 0.046 0.000 0.210 199 L C 2.491 179.346 176.870 -0.025 0.000 1.081 199 L CA 2.037 56.851 54.840 -0.042 0.000 0.752 199 L CB -0.719 41.326 42.059 -0.023 0.000 0.896 199 L HN 0.178 nan 8.230 nan 0.000 0.433 200 A N -1.846 120.961 122.820 -0.021 0.000 2.067 200 A HA 0.379 4.727 4.320 0.046 0.000 0.217 200 A C 1.820 179.399 177.584 -0.008 0.000 1.156 200 A CA 1.035 53.073 52.037 0.001 0.000 0.683 200 A CB -0.419 18.594 19.000 0.021 0.000 0.808 200 A HN 0.692 nan 8.150 nan 0.000 0.455 201 G N -2.875 105.907 108.800 -0.030 0.000 3.272 201 G HA2 0.319 4.306 3.960 0.046 0.000 0.219 201 G HA3 0.319 4.306 3.960 0.046 0.000 0.219 201 G C 0.343 175.214 174.900 -0.048 0.000 0.952 201 G CA 0.061 45.142 45.100 -0.032 0.000 0.833 201 G HN 1.177 nan 8.290 nan 0.000 0.608 202 A N 1.112 123.893 122.820 -0.065 0.000 2.445 202 A HA 0.506 4.853 4.320 0.046 0.000 0.242 202 A C 0.921 178.446 177.584 -0.099 0.000 1.075 202 A CA 0.994 52.983 52.037 -0.081 0.000 0.777 202 A CB 0.259 19.207 19.000 -0.086 0.000 1.013 202 A HN 0.652 nan 8.150 nan 0.000 0.493 203 D N 0.080 120.423 120.400 -0.095 0.000 2.501 203 D HA 0.452 5.120 4.640 0.046 0.000 0.226 203 D C 0.419 176.700 176.300 -0.032 0.000 1.198 203 D CA 0.531 54.485 54.000 -0.076 0.000 0.830 203 D CB 0.050 40.803 40.800 -0.078 0.000 1.014 203 D HN 0.941 nan 8.370 nan 0.000 0.496 204 G N -1.838 106.968 108.800 0.010 0.000 2.336 204 G HA2 0.539 4.526 3.960 0.046 0.000 0.286 204 G HA3 0.539 4.526 3.960 0.046 0.000 0.286 204 G C -1.003 174.124 174.900 0.379 0.000 1.269 204 G CA -0.368 44.856 45.100 0.208 0.000 0.873 204 G HN 0.660 nan 8.290 nan 0.000 0.494 205 G N -1.303 107.853 108.800 0.593 0.000 2.601 205 G HA2 0.646 4.634 3.960 0.046 0.000 0.291 205 G HA3 0.646 4.634 3.960 0.046 0.000 0.291 205 G C -1.816 173.267 174.900 0.306 0.000 1.456 205 G CA -0.583 44.854 45.100 0.562 0.000 0.804 205 G HN 0.863 nan 8.290 nan 0.000 0.499 206 I N 0.534 121.040 120.570 -0.106 0.000 2.466 206 I HA 0.706 4.903 4.170 0.046 0.000 0.289 206 I C 0.278 175.908 176.117 -0.812 0.000 1.026 206 I CA -0.597 60.375 61.300 -0.546 0.000 1.078 206 I CB 2.403 39.883 38.000 -0.867 0.000 1.249 206 I HN 0.822 nan 8.210 nan 0.000 0.429 207 G N 2.132 110.116 108.800 -1.359 0.000 2.742 207 G HA2 0.348 4.336 3.960 0.046 0.000 0.296 207 G HA3 0.348 4.336 3.960 0.046 0.000 0.296 207 G C 0.298 174.652 174.900 -0.909 0.000 1.436 207 G CA -0.060 44.272 45.100 -1.280 0.000 0.928 207 G HN 0.608 nan 8.290 nan 0.000 0.520 208 S N -0.265 115.177 115.700 -0.430 0.000 2.383 208 S HA -0.166 4.331 4.470 0.046 0.000 0.227 208 S C 2.273 176.803 174.600 -0.117 0.000 1.026 208 S CA 2.302 60.382 58.200 -0.199 0.000 0.981 208 S CB -0.571 62.635 63.200 0.010 0.000 0.818 208 S HN 1.295 nan 8.310 nan 0.000 0.472 209 T N -1.873 112.627 114.554 -0.090 0.000 3.085 209 T HA 0.061 4.439 4.350 0.046 0.000 0.263 209 T C 1.410 176.202 174.700 0.152 0.000 1.127 209 T CA 0.260 62.399 62.100 0.066 0.000 1.103 209 T CB -0.670 68.287 68.868 0.148 0.000 0.921 209 T HN 0.379 nan 8.240 nan 0.000 0.510 210 Y N 2.558 122.736 120.300 -0.203 0.000 2.333 210 Y HA 0.075 4.659 4.550 0.056 0.000 0.290 210 Y C 2.398 178.267 175.900 -0.052 0.000 1.144 210 Y CA -0.518 57.471 58.100 -0.184 0.000 1.228 210 Y CB -1.210 37.088 38.460 -0.270 0.000 0.985 210 Y HN 0.341 nan 8.280 nan 0.000 0.542 211 N N 0.801 119.579 118.700 0.130 0.000 2.258 211 N HA -0.170 4.598 4.740 0.046 0.000 0.187 211 N C 1.667 177.316 175.510 0.233 0.000 1.012 211 N CA 2.026 55.165 53.050 0.148 0.000 0.870 211 N CB -0.190 38.344 38.487 0.078 0.000 0.977 211 N HN 0.579 nan 8.380 nan 0.000 0.434 212 I N -2.956 117.714 120.570 0.166 0.000 4.288 212 I HA 0.249 4.447 4.170 0.046 0.000 0.331 212 I C 1.001 177.110 176.117 -0.013 0.000 1.322 212 I CA 0.087 61.506 61.300 0.198 0.000 1.149 212 I CB 0.336 38.420 38.000 0.141 0.000 1.112 212 I HN -0.104 nan 8.210 nan 0.000 0.403 213 M N -0.180 119.265 119.600 -0.259 0.000 4.494 213 M HA 0.512 5.019 4.480 0.046 0.000 0.546 213 M C 0.621 176.490 176.300 -0.719 0.000 2.065 213 M CA -0.099 54.604 55.300 -0.994 0.000 0.552 213 M CB 0.010 32.150 32.600 -0.767 0.000 1.463 213 M HN -0.047 nan 8.290 nan 0.000 0.596 214 G N 1.531 110.147 108.800 -0.308 0.000 2.448 214 G HA2 -0.212 3.775 3.960 0.046 0.000 0.219 214 G HA3 -0.212 3.775 3.960 0.046 0.000 0.219 214 G C 0.877 175.687 174.900 -0.151 0.000 1.127 214 G CA 1.302 46.314 45.100 -0.147 0.000 0.766 214 G HN 0.951 nan 8.290 nan 0.000 0.552 215 W N 0.986 122.256 121.300 -0.049 0.000 2.374 215 W HA 0.078 4.758 4.660 0.033 0.000 0.288 215 W C 2.294 178.751 176.519 -0.102 0.000 1.218 215 W CA 0.618 57.920 57.345 -0.072 0.000 1.245 215 W CB -0.332 29.088 29.460 -0.067 0.000 1.126 215 W HN 0.028 nan 8.180 nan 0.000 0.545 216 R N -0.366 119.711 120.500 -0.705 0.000 2.081 216 R HA -0.173 4.194 4.340 0.046 0.000 0.235 216 R C 2.124 178.133 176.300 -0.486 0.000 1.131 216 R CA 2.085 57.865 56.100 -0.533 0.000 0.960 216 R CB -0.996 28.851 30.300 -0.756 0.000 0.856 216 R HN 0.301 nan 8.270 nan 0.000 0.436 217 Y N 0.564 120.572 120.300 -0.486 0.000 2.242 217 Y HA -0.145 4.426 4.550 0.034 0.000 0.291 217 Y C 2.415 178.132 175.900 -0.305 0.000 1.137 217 Y CA 1.125 58.831 58.100 -0.657 0.000 1.181 217 Y CB -0.134 37.523 38.460 -1.339 0.000 0.989 217 Y HN 0.086 nan 8.280 nan 0.000 0.527 218 Q N -0.601 119.152 119.800 -0.077 0.000 2.230 218 Q HA -0.061 4.306 4.340 0.046 0.000 0.202 218 Q C 2.561 178.598 176.000 0.060 0.000 0.963 218 Q CA 0.896 56.719 55.803 0.034 0.000 0.866 218 Q CB -0.363 28.398 28.738 0.040 0.000 0.931 218 Q HN 0.590 nan 8.270 nan 0.000 0.452 219 G N 0.960 109.781 108.800 0.035 0.000 2.442 219 G HA2 -0.253 3.735 3.960 0.046 0.000 0.219 219 G HA3 -0.253 3.735 3.960 0.046 0.000 0.219 219 G C 1.351 176.281 174.900 0.051 0.000 1.141 219 G CA 0.684 45.810 45.100 0.043 0.000 0.763 219 G HN 0.262 nan 8.290 nan 0.000 0.554 220 I N 0.193 120.804 120.570 0.068 0.000 2.202 220 I HA -0.139 4.058 4.170 0.046 0.000 0.242 220 I C 2.770 178.986 176.117 0.165 0.000 1.091 220 I CA 0.440 61.826 61.300 0.143 0.000 1.368 220 I CB -0.257 37.911 38.000 0.280 0.000 1.058 220 I HN 0.027 nan 8.210 nan 0.000 0.410 221 V N 1.074 121.122 119.914 0.223 0.000 2.287 221 V HA -0.324 3.823 4.120 0.046 0.000 0.248 221 V C 2.544 178.687 176.094 0.082 0.000 1.053 221 V CA 1.925 64.313 62.300 0.147 0.000 1.027 221 V CB -0.720 31.206 31.823 0.172 0.000 0.646 221 V HN 0.415 nan 8.190 nan 0.000 0.447 222 K N 0.185 120.631 120.400 0.076 0.000 1.985 222 K HA -0.184 4.163 4.320 0.046 0.000 0.210 222 K C 2.283 178.907 176.600 0.040 0.000 1.047 222 K CA 1.649 57.967 56.287 0.051 0.000 0.932 222 K CB -0.407 32.122 32.500 0.048 0.000 0.716 222 K HN 0.392 nan 8.250 nan 0.000 0.439 223 A N 1.785 124.630 122.820 0.042 0.000 1.892 223 A HA -0.186 4.161 4.320 0.046 0.000 0.218 223 A C 2.229 179.829 177.584 0.027 0.000 1.188 223 A CA 1.602 53.658 52.037 0.032 0.000 0.631 223 A CB -0.759 18.260 19.000 0.032 0.000 0.822 223 A HN 0.362 nan 8.150 nan 0.000 0.447 224 L N -1.302 119.940 121.223 0.031 0.000 2.046 224 L HA -0.159 4.208 4.340 0.046 0.000 0.208 224 L C 2.579 179.456 176.870 0.013 0.000 1.077 224 L CA 1.326 56.177 54.840 0.018 0.000 0.747 224 L CB -0.453 41.611 42.059 0.009 0.000 0.896 224 L HN 0.240 nan 8.230 nan 0.000 0.432 225 K N 0.490 120.900 120.400 0.018 0.000 2.148 225 K HA -0.128 4.219 4.320 0.046 0.000 0.204 225 K C 1.847 178.454 176.600 0.012 0.000 1.050 225 K CA 1.122 57.417 56.287 0.013 0.000 0.942 225 K CB -0.131 32.379 32.500 0.017 0.000 0.724 225 K HN 0.400 nan 8.250 nan 0.000 0.446 226 E N -0.675 119.534 120.200 0.015 0.000 2.338 226 E HA -0.050 4.328 4.350 0.046 0.000 0.197 226 E C 0.655 177.261 176.600 0.009 0.000 1.007 226 E CA 0.581 56.988 56.400 0.012 0.000 0.849 226 E CB 0.016 29.724 29.700 0.014 0.000 0.774 226 E HN 0.446 nan 8.360 nan 0.000 0.506 227 G N 2.618 111.424 108.800 0.009 0.000 2.149 227 G HA2 -0.244 3.744 3.960 0.046 0.000 0.235 227 G HA3 -0.244 3.744 3.960 0.046 0.000 0.235 227 G C -0.344 174.561 174.900 0.008 0.000 1.018 227 G CA 0.298 45.402 45.100 0.007 0.000 0.728 227 G HN 0.269 nan 8.290 nan 0.000 0.508 228 D N -0.056 120.350 120.400 0.011 0.000 2.485 228 D HA 0.491 5.159 4.640 0.046 0.000 0.221 228 D C 1.531 177.838 176.300 0.012 0.000 1.112 228 D CA -0.735 53.272 54.000 0.011 0.000 0.911 228 D CB 0.037 40.844 40.800 0.012 0.000 1.019 228 D HN 0.187 nan 8.370 nan 0.000 0.516 229 I N 2.103 122.679 120.570 0.010 0.000 2.286 229 I HA -0.232 3.966 4.170 0.046 0.000 0.245 229 I C 2.140 178.264 176.117 0.010 0.000 1.104 229 I CA 0.682 61.988 61.300 0.010 0.000 1.397 229 I CB 0.096 38.101 38.000 0.008 0.000 1.072 229 I HN 0.335 nan 8.210 nan 0.000 0.417 230 Q N 0.232 120.037 119.800 0.009 0.000 2.112 230 Q HA -0.203 4.164 4.340 0.046 0.000 0.206 230 Q C 2.227 178.232 176.000 0.008 0.000 0.987 230 Q CA 2.423 58.230 55.803 0.008 0.000 0.858 230 Q CB -0.485 28.257 28.738 0.006 0.000 0.905 230 Q HN 0.428 nan 8.270 nan 0.000 0.420 231 T N -0.061 114.499 114.554 0.010 0.000 2.777 231 T HA -0.087 4.290 4.350 0.046 0.000 0.266 231 T C 1.736 176.442 174.700 0.010 0.000 1.040 231 T CA 1.055 63.161 62.100 0.010 0.000 1.141 231 T CB -0.488 68.388 68.868 0.013 0.000 0.868 231 T HN 0.423 nan 8.240 nan 0.000 0.444 232 A N 1.748 124.578 122.820 0.016 0.000 1.873 232 A HA -0.254 4.093 4.320 0.046 0.000 0.218 232 A C 2.295 179.890 177.584 0.018 0.000 1.193 232 A CA 1.915 53.967 52.037 0.024 0.000 0.629 232 A CB -0.842 18.175 19.000 0.030 0.000 0.826 232 A HN 0.552 nan 8.150 nan 0.000 0.447 233 Q N -0.996 118.813 119.800 0.015 0.000 2.084 233 Q HA -0.188 4.180 4.340 0.046 0.000 0.202 233 Q C 2.276 178.277 176.000 0.001 0.000 0.978 233 Q CA 1.498 57.308 55.803 0.012 0.000 0.844 233 Q CB -0.210 28.534 28.738 0.011 0.000 0.898 233 Q HN 0.538 nan 8.270 nan 0.000 0.426 234 K N 1.065 121.464 120.400 -0.002 0.000 2.063 234 K HA -0.146 4.201 4.320 0.046 0.000 0.208 234 K C 1.962 178.547 176.600 -0.025 0.000 1.048 234 K CA 1.094 57.376 56.287 -0.008 0.000 0.928 234 K CB -0.180 32.319 32.500 -0.002 0.000 0.713 234 K HN 0.222 nan 8.250 nan 0.000 0.442 235 L N 0.481 121.682 121.223 -0.036 0.000 2.027 235 L HA -0.187 4.181 4.340 0.046 0.000 0.206 235 L C 2.786 179.583 176.870 -0.122 0.000 1.074 235 L CA 1.207 55.995 54.840 -0.087 0.000 0.745 235 L CB -0.462 41.540 42.059 -0.095 0.000 0.898 235 L HN 0.182 nan 8.230 nan 0.000 0.433 236 Q N -0.078 119.683 119.800 -0.065 0.000 2.112 236 Q HA -0.209 4.159 4.340 0.046 0.000 0.206 236 Q C 2.057 178.037 176.000 -0.034 0.000 0.987 236 Q CA 2.575 58.356 55.803 -0.037 0.000 0.858 236 Q CB -0.439 28.322 28.738 0.040 0.000 0.905 236 Q HN 0.353 nan 8.270 nan 0.000 0.420 237 T N 0.879 115.419 114.554 -0.023 0.000 2.746 237 T HA -0.130 4.248 4.350 0.046 0.000 0.267 237 T C 1.362 176.045 174.700 -0.028 0.000 1.039 237 T CA 1.417 63.508 62.100 -0.015 0.000 1.142 237 T CB -0.168 68.695 68.868 -0.008 0.000 0.866 237 T HN 0.324 nan 8.240 nan 0.000 0.444 238 E N 0.555 120.725 120.200 -0.049 0.000 2.072 238 E HA -0.050 4.328 4.350 0.046 0.000 0.190 238 E C 2.601 179.153 176.600 -0.080 0.000 0.982 238 E CA 0.574 56.941 56.400 -0.055 0.000 0.803 238 E CB -0.672 28.993 29.700 -0.058 0.000 0.755 238 E HN 0.500 nan 8.360 nan 0.000 0.453 239 C N 1.244 120.462 119.300 -0.136 0.000 2.413 239 C HA -0.125 4.362 4.460 0.046 0.000 0.276 239 C C 2.406 177.383 174.990 -0.022 0.000 1.248 239 C CA 0.834 59.770 59.018 -0.135 0.000 1.742 239 C CB -1.377 26.206 27.740 -0.262 0.000 2.017 239 C HN 0.512 nan 8.230 nan 0.000 0.481 240 N N 0.177 118.872 118.700 -0.008 0.000 2.270 240 N HA -0.103 4.664 4.740 0.046 0.000 0.181 240 N C 1.746 177.258 175.510 0.004 0.000 1.016 240 N CA 0.728 53.787 53.050 0.016 0.000 0.870 240 N CB -0.112 38.387 38.487 0.020 0.000 0.979 240 N HN 0.588 nan 8.380 nan 0.000 0.431 241 K N 0.786 121.183 120.400 -0.005 0.000 2.044 241 K HA -0.119 4.228 4.320 0.046 0.000 0.210 241 K C 2.022 178.620 176.600 -0.004 0.000 1.049 241 K CA 1.087 57.371 56.287 -0.005 0.000 0.927 241 K CB -0.159 32.338 32.500 -0.005 0.000 0.713 241 K HN 0.008 nan 8.250 nan 0.000 0.443 242 V N 1.684 121.596 119.914 -0.004 0.000 2.307 242 V HA -0.232 3.915 4.120 0.046 0.000 0.245 242 V C 2.178 178.276 176.094 0.007 0.000 1.045 242 V CA 1.595 63.897 62.300 0.003 0.000 1.024 242 V CB -0.371 31.455 31.823 0.004 0.000 0.651 242 V HN 0.286 nan 8.190 nan 0.000 0.449 243 I N 0.163 120.745 120.570 0.020 0.000 2.286 243 I HA -0.245 3.953 4.170 0.046 0.000 0.248 243 I C 2.279 178.392 176.117 -0.006 0.000 1.115 243 I CA 1.521 62.835 61.300 0.023 0.000 1.392 243 I CB -0.538 37.493 38.000 0.051 0.000 1.065 243 I HN 0.326 nan 8.210 nan 0.000 0.418 244 D N 0.811 121.204 120.400 -0.011 0.000 2.116 244 D HA -0.224 4.444 4.640 0.046 0.000 0.193 244 D C 1.967 178.235 176.300 -0.053 0.000 0.998 244 D CA 1.292 55.276 54.000 -0.027 0.000 0.836 244 D CB -0.381 40.408 40.800 -0.018 0.000 0.951 244 D HN 0.184 nan 8.370 nan 0.000 0.449 245 L N 0.320 121.511 121.223 -0.054 0.000 2.056 245 L HA -0.066 4.302 4.340 0.046 0.000 0.207 245 L C 2.089 178.877 176.870 -0.137 0.000 1.078 245 L CA 1.365 56.147 54.840 -0.098 0.000 0.749 245 L CB -0.480 41.543 42.059 -0.061 0.000 0.901 245 L HN 0.043 nan 8.230 nan 0.000 0.433 246 L N -1.015 120.160 121.223 -0.079 0.000 2.141 246 L HA -0.202 4.166 4.340 0.046 0.000 0.209 246 L C 2.456 179.269 176.870 -0.096 0.000 1.094 246 L CA 1.242 56.039 54.840 -0.073 0.000 0.763 246 L CB -0.445 41.603 42.059 -0.019 0.000 0.908 246 L HN 0.275 nan 8.230 nan 0.000 0.437 247 I N -0.409 120.112 120.570 -0.083 0.000 2.439 247 I HA -0.248 3.950 4.170 0.046 0.000 0.251 247 I C 2.427 178.481 176.117 -0.106 0.000 1.139 247 I CA 1.151 62.402 61.300 -0.081 0.000 1.438 247 I CB -0.161 37.805 38.000 -0.057 0.000 1.085 247 I HN 0.159 nan 8.210 nan 0.000 0.427 248 K N 0.355 120.663 120.400 -0.155 0.000 2.057 248 K HA -0.150 4.197 4.320 0.046 0.000 0.206 248 K C 2.111 178.509 176.600 -0.337 0.000 1.050 248 K CA 2.041 58.195 56.287 -0.222 0.000 0.935 248 K CB -0.230 32.093 32.500 -0.295 0.000 0.715 248 K HN 0.449 nan 8.250 nan 0.000 0.439 249 T N -2.685 111.627 114.554 -0.403 0.000 3.043 249 T HA 0.177 4.555 4.350 0.046 0.000 0.263 249 T C 0.757 175.405 174.700 -0.085 0.000 1.094 249 T CA 0.254 62.155 62.100 -0.331 0.000 1.127 249 T CB 0.212 68.911 68.868 -0.282 0.000 0.905 249 T HN 0.265 nan 8.240 nan 0.000 0.490 250 G N 0.099 108.843 108.800 -0.092 0.000 3.225 250 G HA2 -0.021 3.966 3.960 0.046 0.000 0.686 250 G HA3 -0.021 3.966 3.960 0.046 0.000 0.686 250 G C 0.174 175.005 174.900 -0.116 0.000 1.105 250 G CA -0.501 44.551 45.100 -0.080 0.000 0.831 250 G HN 0.244 nan 8.290 nan 0.000 0.578 251 V N 3.205 123.005 119.914 -0.189 0.000 2.270 251 V HA -0.053 4.095 4.120 0.046 0.000 0.245 251 V C 2.641 178.739 176.094 0.006 0.000 1.043 251 V CA 2.536 64.762 62.300 -0.123 0.000 1.014 251 V CB -0.767 30.962 31.823 -0.156 0.000 0.645 251 V HN 0.693 nan 8.190 nan 0.000 0.447 252 F N 1.536 121.408 119.950 -0.130 0.000 2.146 252 F HA -0.082 4.473 4.527 0.045 0.000 0.298 252 F C 2.626 178.329 175.800 -0.162 0.000 1.096 252 F CA 1.520 59.416 58.000 -0.174 0.000 1.275 252 F CB -1.224 37.599 39.000 -0.295 0.000 1.008 252 F HN 0.224 nan 8.300 nan 0.000 0.480 253 R N 0.234 120.727 120.500 -0.012 0.000 2.148 253 R HA 0.052 4.419 4.340 0.046 0.000 0.223 253 R C 2.344 178.648 176.300 0.007 0.000 1.088 253 R CA 1.310 57.396 56.100 -0.023 0.000 0.985 253 R CB -1.361 28.915 30.300 -0.040 0.000 0.880 253 R HN 0.269 nan 8.270 nan 0.000 0.451 254 G N 1.988 110.793 108.800 0.009 0.000 2.402 254 G HA2 -0.151 3.837 3.960 0.046 0.000 0.216 254 G HA3 -0.151 3.837 3.960 0.046 0.000 0.216 254 G C 1.535 176.462 174.900 0.044 0.000 1.162 254 G CA 0.461 45.576 45.100 0.024 0.000 0.777 254 G HN 0.158 nan 8.290 nan 0.000 0.539 255 L N 0.004 121.257 121.223 0.049 0.000 2.046 255 L HA -0.055 4.312 4.340 0.046 0.000 0.208 255 L C 2.946 179.833 176.870 0.028 0.000 1.077 255 L CA 1.285 56.156 54.840 0.052 0.000 0.747 255 L CB -0.258 41.840 42.059 0.065 0.000 0.896 255 L HN 0.156 nan 8.230 nan 0.000 0.432 256 K N -0.735 119.670 120.400 0.009 0.000 2.097 256 K HA -0.128 4.219 4.320 0.046 0.000 0.206 256 K C 2.050 178.637 176.600 -0.022 0.000 1.049 256 K CA 1.737 58.009 56.287 -0.024 0.000 0.933 256 K CB -0.227 32.249 32.500 -0.040 0.000 0.717 256 K HN 0.296 nan 8.250 nan 0.000 0.442 257 T N 0.839 115.393 114.554 -0.000 0.000 2.777 257 T HA -0.088 4.290 4.350 0.046 0.000 0.266 257 T C 2.008 176.754 174.700 0.077 0.000 1.040 257 T CA 1.047 63.148 62.100 0.001 0.000 1.141 257 T CB -0.139 68.769 68.868 0.067 0.000 0.868 257 T HN -0.061 nan 8.240 nan 0.000 0.444 258 V N 1.814 121.805 119.914 0.128 0.000 2.287 258 V HA -0.150 3.998 4.120 0.046 0.000 0.248 258 V C 2.499 178.647 176.094 0.089 0.000 1.053 258 V CA 1.555 63.959 62.300 0.172 0.000 1.027 258 V CB -0.795 31.106 31.823 0.130 0.000 0.646 258 V HN 0.435 nan 8.190 nan 0.000 0.447 259 L N -0.509 120.715 121.223 0.003 0.000 2.127 259 L HA -0.237 4.131 4.340 0.046 0.000 0.211 259 L C 2.584 179.388 176.870 -0.111 0.000 1.089 259 L CA 1.915 56.691 54.840 -0.108 0.000 0.757 259 L CB -0.884 41.099 42.059 -0.125 0.000 0.899 259 L HN 0.514 nan 8.230 nan 0.000 0.434 260 H N -0.613 118.337 119.070 -0.200 0.000 2.353 260 H HA -0.202 4.381 4.556 0.046 0.000 0.300 260 H C 2.026 177.193 175.328 -0.270 0.000 1.090 260 H CA 1.924 57.801 56.048 -0.285 0.000 1.327 260 H CB 0.147 29.656 29.762 -0.423 0.000 1.383 260 H HN 0.287 nan 8.280 nan 0.000 0.508 261 Y N 0.083 120.325 120.300 -0.097 0.000 2.457 261 Y HA 0.004 4.581 4.550 0.045 0.000 0.292 261 Y C 2.378 178.211 175.900 -0.112 0.000 1.125 261 Y CA 0.477 58.496 58.100 -0.135 0.000 1.254 261 Y CB -0.046 38.400 38.460 -0.025 0.000 1.012 261 Y HN 0.175 nan 8.280 nan 0.000 0.555 262 M N -0.240 119.369 119.600 0.016 0.000 2.628 262 M HA -0.010 4.498 4.480 0.046 0.000 0.232 262 M C -0.352 175.872 176.300 -0.126 0.000 1.128 262 M CA 0.684 55.958 55.300 -0.043 0.000 1.040 262 M CB 0.053 32.588 32.600 -0.109 0.000 1.608 262 M HN 0.075 nan 8.290 nan 0.000 0.507 263 D N -0.742 119.570 120.400 -0.147 0.000 2.907 263 D HA -0.139 4.529 4.640 0.046 0.000 0.226 263 D C 0.627 176.838 176.300 -0.148 0.000 1.141 263 D CA 0.370 54.285 54.000 -0.142 0.000 0.779 263 D CB -1.452 39.303 40.800 -0.076 0.000 1.095 263 D HN 0.242 nan 8.370 nan 0.000 0.430 264 V N -1.180 118.611 119.914 -0.205 0.000 2.806 264 V HA 0.068 4.216 4.120 0.046 0.000 0.239 264 V C 1.128 177.148 176.094 -0.123 0.000 1.113 264 V CA 0.467 62.642 62.300 -0.209 0.000 1.137 264 V CB 0.820 32.394 31.823 -0.416 0.000 0.865 264 V HN 0.071 nan 8.190 nan 0.000 0.482 265 V N 0.973 120.828 119.914 -0.099 0.000 2.370 265 V HA 0.291 4.439 4.120 0.046 0.000 0.279 265 V C 1.173 177.296 176.094 0.048 0.000 1.029 265 V CA 0.221 62.493 62.300 -0.047 0.000 0.870 265 V CB 1.349 33.134 31.823 -0.064 0.000 0.984 265 V HN 0.355 nan 8.190 nan 0.000 0.451 266 S N 3.582 119.303 115.700 0.034 0.000 2.355 266 S HA -0.004 4.493 4.470 0.046 0.000 0.222 266 S C 0.542 175.173 174.600 0.052 0.000 1.031 266 S CA 0.859 59.109 58.200 0.084 0.000 0.993 266 S CB 0.151 63.367 63.200 0.027 0.000 0.859 266 S HN 0.541 nan 8.310 nan 0.000 0.453 267 V N 3.208 123.091 119.914 -0.052 0.000 2.525 267 V HA 0.331 4.478 4.120 0.046 0.000 0.299 267 V C -2.440 173.564 176.094 -0.149 0.000 1.034 267 V CA -1.630 60.577 62.300 -0.155 0.000 0.863 267 V CB 1.950 33.732 31.823 -0.068 0.000 0.999 267 V HN 0.101 nan 8.190 nan 0.000 0.423 268 P HA 0.266 nan 4.420 nan 0.000 0.228 268 P C -0.284 176.981 177.300 -0.059 0.000 1.764 268 P CA -0.056 62.956 63.100 -0.146 0.000 0.929 268 P CB 0.168 31.745 31.700 -0.204 0.000 1.675 269 L N -0.032 121.189 121.223 -0.003 0.000 2.357 269 L HA 0.342 4.710 4.340 0.046 0.000 0.273 269 L C 0.661 177.627 176.870 0.159 0.000 1.080 269 L CA -0.673 54.203 54.840 0.060 0.000 0.803 269 L CB 1.015 43.114 42.059 0.067 0.000 1.174 269 L HN 0.054 nan 8.230 nan 0.000 0.443 270 C N 1.616 120.990 119.300 0.123 0.000 2.351 270 C HA 0.429 4.916 4.460 0.046 0.000 0.359 270 C C 0.756 175.839 174.990 0.155 0.000 1.193 270 C CA -0.881 58.241 59.018 0.173 0.000 2.270 270 C CB 1.242 28.900 27.740 -0.138 0.000 2.369 270 C HN 0.752 nan 8.230 nan 0.000 0.553 271 R N 1.359 121.894 120.500 0.059 0.000 2.694 271 R HA 0.137 4.504 4.340 0.046 0.000 0.268 271 R C 0.071 176.443 176.300 0.120 0.000 1.061 271 R CA -0.178 55.853 56.100 -0.116 0.000 1.133 271 R CB 0.413 30.487 30.300 -0.377 0.000 1.020 271 R HN 0.542 nan 8.270 nan 0.000 0.475 272 K N 2.942 123.355 120.400 0.021 0.000 2.448 272 K HA 0.022 4.369 4.320 0.046 0.000 0.278 272 K C -1.514 175.083 176.600 -0.005 0.000 1.009 272 K CA -0.964 55.340 56.287 0.029 0.000 0.995 272 K CB 0.460 32.956 32.500 -0.006 0.000 0.917 272 K HN 0.472 nan 8.250 nan 0.000 0.481 273 P HA 0.067 nan 4.420 nan 0.000 0.255 273 P C -0.164 177.115 177.300 -0.035 0.000 1.248 273 P CA -0.152 62.912 63.100 -0.059 0.000 0.807 273 P CB 0.148 31.787 31.700 -0.101 0.000 1.150 274 F N 1.434 121.398 119.950 0.024 0.000 2.629 274 F HA 0.280 4.835 4.527 0.047 0.000 0.377 274 F C 1.832 177.647 175.800 0.024 0.000 1.101 274 F CA 0.855 58.875 58.000 0.034 0.000 1.301 274 F CB 0.019 39.059 39.000 0.068 0.000 1.062 274 F HN -0.054 nan 8.300 nan 0.000 0.583 275 G N 2.951 111.890 108.800 0.231 0.000 2.613 275 G HA2 0.656 4.643 3.960 0.046 0.000 0.303 275 G HA3 0.656 4.643 3.960 0.046 0.000 0.303 275 G C -2.685 172.290 174.900 0.125 0.000 1.312 275 G CA -1.349 43.833 45.100 0.136 0.000 1.036 275 G HN 0.427 nan 8.290 nan 0.000 0.513 276 P HA 0.271 nan 4.420 nan 0.000 0.276 276 P C 0.043 177.391 177.300 0.080 0.000 1.252 276 P CA -0.404 62.735 63.100 0.065 0.000 0.802 276 P CB 1.081 32.807 31.700 0.043 0.000 1.035 277 V N 1.576 121.537 119.914 0.079 0.000 2.872 277 V HA -0.058 4.089 4.120 0.046 0.000 0.307 277 V C 1.090 177.264 176.094 0.132 0.000 1.072 277 V CA 0.429 62.804 62.300 0.126 0.000 1.148 277 V CB -0.266 31.635 31.823 0.131 0.000 0.954 277 V HN 0.619 nan 8.190 nan 0.000 0.490 278 D N 3.167 123.680 120.400 0.188 0.000 2.417 278 D HA -0.003 4.664 4.640 0.046 0.000 0.250 278 D C 1.242 177.554 176.300 0.020 0.000 1.166 278 D CA -0.012 54.023 54.000 0.059 0.000 0.881 278 D CB 1.159 41.928 40.800 -0.052 0.000 1.164 278 D HN 0.829 nan 8.370 nan 0.000 0.467 279 E N 3.376 123.569 120.200 -0.010 0.000 2.268 279 E HA -0.220 4.158 4.350 0.046 0.000 0.195 279 E C 1.434 178.022 176.600 -0.021 0.000 0.995 279 E CA 0.958 57.367 56.400 0.016 0.000 0.836 279 E CB -0.178 29.533 29.700 0.018 0.000 0.763 279 E HN 0.521 nan 8.360 nan 0.000 0.491 280 K N -0.056 120.262 120.400 -0.137 0.000 2.442 280 K HA -0.160 4.188 4.320 0.046 0.000 0.198 280 K C 0.630 177.153 176.600 -0.129 0.000 1.044 280 K CA 1.005 57.186 56.287 -0.177 0.000 0.948 280 K CB -0.207 32.120 32.500 -0.287 0.000 0.762 280 K HN 0.199 nan 8.250 nan 0.000 0.472 281 Y N 1.146 121.469 120.300 0.038 0.000 2.466 281 Y HA 0.220 4.798 4.550 0.047 0.000 0.272 281 Y C 1.670 177.602 175.900 0.055 0.000 1.169 281 Y CA -0.466 57.658 58.100 0.041 0.000 1.285 281 Y CB -0.012 38.475 38.460 0.044 0.000 1.078 281 Y HN -0.059 nan 8.280 nan 0.000 0.523 282 L N 0.202 121.538 121.223 0.187 0.000 2.093 282 L HA -0.125 4.242 4.340 0.046 0.000 0.208 282 L C -0.430 176.474 176.870 0.057 0.000 1.085 282 L CA 1.021 55.963 54.840 0.170 0.000 0.755 282 L CB -1.415 40.750 42.059 0.177 0.000 0.904 282 L HN 0.146 nan 8.230 nan 0.000 0.435 283 P HA -0.162 nan 4.420 nan 0.000 0.214 283 P C 1.324 178.616 177.300 -0.012 0.000 1.162 283 P CA 1.228 64.317 63.100 -0.019 0.000 0.879 283 P CB 0.098 31.799 31.700 0.002 0.000 0.786 284 E N -0.569 119.658 120.200 0.045 0.000 2.070 284 E HA -0.190 4.187 4.350 0.046 0.000 0.197 284 E C 2.002 178.624 176.600 0.036 0.000 1.004 284 E CA 1.136 57.565 56.400 0.048 0.000 0.805 284 E CB -0.715 29.037 29.700 0.086 0.000 0.744 284 E HN 0.177 nan 8.360 nan 0.000 0.451 285 L N 0.586 121.848 121.223 0.066 0.000 2.056 285 L HA -0.181 4.187 4.340 0.046 0.000 0.207 285 L C 2.588 179.478 176.870 0.033 0.000 1.078 285 L CA 1.141 56.041 54.840 0.100 0.000 0.749 285 L CB -0.331 41.850 42.059 0.204 0.000 0.901 285 L HN 0.056 nan 8.230 nan 0.000 0.433 286 K N 0.435 120.719 120.400 -0.192 0.000 2.026 286 K HA -0.192 4.156 4.320 0.046 0.000 0.208 286 K C 2.182 178.671 176.600 -0.186 0.000 1.048 286 K CA 1.388 57.382 56.287 -0.489 0.000 0.929 286 K CB -0.129 31.941 32.500 -0.715 0.000 0.713 286 K HN 0.247 nan 8.250 nan 0.000 0.439 287 A N 1.413 124.169 122.820 -0.107 0.000 1.908 287 A HA -0.185 4.163 4.320 0.046 0.000 0.218 287 A C 2.058 179.642 177.584 -0.000 0.000 1.181 287 A CA 1.596 53.607 52.037 -0.043 0.000 0.627 287 A CB -0.673 18.313 19.000 -0.023 0.000 0.818 287 A HN 0.431 nan 8.150 nan 0.000 0.445 288 L N -0.325 120.910 121.223 0.019 0.000 2.083 288 L HA -0.029 4.338 4.340 0.046 0.000 0.209 288 L C 2.607 179.525 176.870 0.081 0.000 1.083 288 L CA 2.139 57.010 54.840 0.052 0.000 0.752 288 L CB -0.871 41.223 42.059 0.058 0.000 0.899 288 L HN 0.342 nan 8.230 nan 0.000 0.433 289 A N -0.784 122.085 122.820 0.083 0.000 1.865 289 A HA -0.304 4.044 4.320 0.046 0.000 0.217 289 A C 2.211 179.855 177.584 0.100 0.000 1.191 289 A CA 2.118 54.226 52.037 0.118 0.000 0.623 289 A CB -0.739 18.352 19.000 0.152 0.000 0.826 289 A HN 0.651 nan 8.150 nan 0.000 0.444 290 Q N -1.070 118.760 119.800 0.050 0.000 2.030 290 Q HA -0.265 4.103 4.340 0.046 0.000 0.204 290 Q C 2.415 178.449 176.000 0.058 0.000 0.986 290 Q CA 1.837 57.664 55.803 0.041 0.000 0.843 290 Q CB -0.254 28.487 28.738 0.006 0.000 0.904 290 Q HN 0.832 nan 8.270 nan 0.000 0.420 291 Q N 0.624 120.459 119.800 0.059 0.000 2.029 291 Q HA -0.240 4.127 4.340 0.046 0.000 0.209 291 Q C 2.070 178.141 176.000 0.117 0.000 0.999 291 Q CA 1.613 57.460 55.803 0.072 0.000 0.857 291 Q CB -0.195 28.582 28.738 0.066 0.000 0.926 291 Q HN 0.412 nan 8.270 nan 0.000 0.415 292 L N -0.271 121.052 121.223 0.167 0.000 2.093 292 L HA -0.196 4.172 4.340 0.046 0.000 0.208 292 L C 2.673 179.692 176.870 0.249 0.000 1.085 292 L CA 0.925 55.942 54.840 0.296 0.000 0.755 292 L CB -0.302 41.969 42.059 0.353 0.000 0.904 292 L HN 0.418 nan 8.230 nan 0.000 0.435 293 M N -0.966 118.736 119.600 0.170 0.000 2.117 293 M HA -0.224 4.284 4.480 0.046 0.000 0.262 293 M C 2.286 178.601 176.300 0.025 0.000 1.065 293 M CA 1.718 57.081 55.300 0.105 0.000 1.114 293 M CB -0.277 32.383 32.600 0.100 0.000 1.361 293 M HN 0.304 nan 8.290 nan 0.000 0.408 294 Q N -0.467 119.352 119.800 0.031 0.000 2.230 294 Q HA -0.181 4.186 4.340 0.046 0.000 0.202 294 Q C 1.768 177.754 176.000 -0.023 0.000 0.963 294 Q CA 1.069 56.872 55.803 -0.000 0.000 0.866 294 Q CB -0.177 28.567 28.738 0.011 0.000 0.931 294 Q HN 0.609 nan 8.270 nan 0.000 0.452 295 E N 0.732 120.934 120.200 0.004 0.000 2.072 295 E HA -0.136 4.242 4.350 0.046 0.000 0.191 295 E C 0.946 177.444 176.600 -0.169 0.000 0.985 295 E CA 0.533 56.932 56.400 -0.001 0.000 0.801 295 E CB 0.384 30.179 29.700 0.158 0.000 0.750 295 E HN -0.061 nan 8.360 nan 0.000 0.452 296 R N 0.000 120.278 120.500 -0.371 0.000 2.786 296 R HA 0.000 4.368 4.340 0.046 0.000 0.208 296 R CA 0.000 55.692 56.100 -0.680 0.000 0.921 296 R CB 0.000 29.359 30.300 -1.569 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535