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 1lul_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FXXSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NXXFLGVFDS DVYDNSAQTV AVEFDTFSNT XWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSXXYTE THDVLSWSFA SKLPDDSTTE PLDIASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 D N 1.598 122.024 120.400 0.043 0.000 2.232 2 D HA 0.653 5.293 4.640 0.000 0.000 0.242 2 D C -0.467 175.869 176.300 0.059 0.000 1.093 2 D CA 0.318 54.348 54.000 0.050 0.000 0.845 2 D CB 1.559 42.390 40.800 0.052 0.000 1.124 2 D HN 0.350 nan 8.370 nan 0.000 0.467 3 I N 1.552 122.159 120.570 0.061 0.000 2.569 3 I HA 0.251 4.421 4.170 0.000 0.000 0.296 3 I C -0.295 175.876 176.117 0.089 0.000 1.028 3 I CA -0.479 60.861 61.300 0.068 0.000 1.082 3 I CB 1.833 39.862 38.000 0.047 0.000 1.264 3 I HN 0.072 nan 8.210 nan 0.000 0.429 4 Q N 3.822 123.692 119.800 0.116 0.000 2.271 4 Q HA 0.732 5.072 4.340 0.000 0.000 0.268 4 Q C -1.315 174.777 176.000 0.153 0.000 1.021 4 Q CA -0.713 55.188 55.803 0.163 0.000 0.802 4 Q CB 2.552 31.426 28.738 0.227 0.000 1.282 4 Q HN 0.762 nan 8.270 nan 0.000 0.431 5 S N 1.460 117.228 115.700 0.114 0.000 2.596 5 S HA 0.902 5.372 4.470 0.000 0.000 0.270 5 S C -1.287 173.325 174.600 0.019 0.000 1.155 5 S CA -0.652 57.548 58.200 -0.000 0.000 0.827 5 S CB 1.682 64.866 63.200 -0.027 0.000 1.130 5 S HN 0.574 nan 8.310 nan 0.000 0.467 6 F N -1.657 118.222 119.950 -0.118 0.000 2.741 6 F HA 0.875 5.402 4.527 0.000 0.000 0.311 6 F C -1.046 174.501 175.800 -0.422 0.000 1.149 6 F CA -0.652 57.133 58.000 -0.358 0.000 0.930 6 F CB 1.177 39.845 39.000 -0.553 0.000 1.312 6 F HN 0.896 nan 8.300 nan 0.000 0.450 7 S N 1.294 116.854 115.700 -0.233 0.000 2.603 7 S HA 0.786 5.256 4.470 0.000 0.000 0.274 7 S C -2.204 172.105 174.600 -0.485 0.000 1.168 7 S CA -0.370 57.706 58.200 -0.206 0.000 0.963 7 S CB 0.443 63.551 63.200 -0.152 0.000 1.078 7 S HN 0.594 nan 8.310 nan 0.000 0.477 8 F N 2.920 122.907 119.950 0.061 0.000 2.507 8 F HA 0.692 5.219 4.527 0.000 0.000 0.325 8 F C 1.024 176.737 175.800 -0.145 0.000 1.116 8 F CA -0.526 57.406 58.000 -0.113 0.000 0.930 8 F CB 2.027 40.852 39.000 -0.291 0.000 1.146 8 F HN 0.703 nan 8.300 nan 0.000 0.447 9 K N 0.567 121.000 120.400 0.055 0.000 2.399 9 K HA 0.398 4.718 4.320 0.000 0.000 0.196 9 K C 0.267 176.888 176.600 0.035 0.000 1.117 9 K CA 0.849 57.169 56.287 0.055 0.000 0.965 9 K CB -0.678 31.858 32.500 0.060 0.000 0.983 9 K HN 0.755 nan 8.250 nan 0.000 0.531 10 N N 0.914 119.615 118.700 0.001 0.000 2.576 10 N HA 0.620 5.360 4.740 0.000 0.000 0.269 10 N C -0.424 175.081 175.510 -0.009 0.000 1.058 10 N CA -0.773 52.307 53.050 0.051 0.000 0.860 10 N CB 0.155 38.691 38.487 0.083 0.000 1.249 10 N HN 0.167 nan 8.380 nan 0.000 0.525 15 S N 1.290 116.903 115.700 -0.144 0.000 2.631 15 S HA 0.500 4.970 4.470 0.000 0.000 0.217 15 S C -0.357 173.781 174.600 -0.771 0.000 0.958 15 S CA 0.070 57.977 58.200 -0.488 0.000 0.920 15 S CB -0.339 62.505 63.200 -0.595 0.000 0.776 15 S HN 0.516 nan 8.310 nan 0.000 0.517 16 F N 0.372 120.345 119.950 0.039 0.000 2.563 16 F HA 0.572 5.099 4.527 0.000 0.000 0.316 16 F C -0.137 175.710 175.800 0.078 0.000 1.076 16 F CA -1.329 56.733 58.000 0.104 0.000 0.921 16 F CB 0.961 40.026 39.000 0.108 0.000 1.209 16 F HN -0.187 nan 8.300 nan 0.000 0.462 17 I N 3.883 124.628 120.570 0.291 0.000 2.339 17 I HA 0.355 4.525 4.170 0.000 0.000 0.290 17 I C -0.823 175.428 176.117 0.224 0.000 0.994 17 I CA -0.442 60.980 61.300 0.204 0.000 1.191 17 I CB 1.107 39.211 38.000 0.172 0.000 1.343 17 I HN 0.341 nan 8.210 nan 0.000 0.458 18 L N 6.756 128.063 121.223 0.141 0.000 2.322 18 L HA 0.547 4.888 4.340 0.000 0.000 0.279 18 L C -0.434 176.480 176.870 0.073 0.000 1.036 18 L CA -0.676 54.215 54.840 0.085 0.000 0.807 18 L CB 1.437 43.518 42.059 0.038 0.000 1.226 18 L HN 0.564 nan 8.230 nan 0.000 0.433 19 Q N 1.229 121.063 119.800 0.056 0.000 2.372 19 Q HA 0.593 4.934 4.340 0.000 0.000 0.273 19 Q C 0.220 176.228 176.000 0.013 0.000 1.078 19 Q CA -0.332 55.501 55.803 0.050 0.000 0.806 19 Q CB 2.766 31.561 28.738 0.096 0.000 1.332 19 Q HN 0.854 nan 8.270 nan 0.000 0.435 20 G N 2.350 111.155 108.800 0.008 0.000 2.547 20 G HA2 -0.311 3.649 3.960 0.000 0.000 0.271 20 G HA3 -0.311 3.649 3.960 0.000 0.000 0.271 20 G C -0.035 174.857 174.900 -0.013 0.000 1.209 20 G CA 0.270 45.368 45.100 -0.003 0.000 0.959 20 G HN 0.747 nan 8.290 nan 0.000 0.563 21 D N 1.753 122.141 120.400 -0.020 0.000 2.378 21 D HA 0.344 4.984 4.640 0.000 0.000 0.227 21 D C 1.620 177.894 176.300 -0.044 0.000 1.012 21 D CA 1.092 55.077 54.000 -0.025 0.000 0.905 21 D CB -0.595 40.194 40.800 -0.019 0.000 0.895 21 D HN 0.995 nan 8.370 nan 0.000 0.532 22 A N 0.606 123.392 122.820 -0.056 0.000 2.567 22 A HA 0.294 4.615 4.320 0.000 0.000 0.240 22 A C 0.683 178.219 177.584 -0.081 0.000 1.053 22 A CA 0.579 52.563 52.037 -0.087 0.000 0.755 22 A CB 0.122 19.069 19.000 -0.089 0.000 0.978 22 A HN 0.104 nan 8.150 nan 0.000 0.507 23 T N 0.880 115.365 114.554 -0.114 0.000 2.885 23 T HA 0.466 4.816 4.350 0.000 0.000 0.322 23 T C -1.393 173.218 174.700 -0.150 0.000 1.387 23 T CA 0.034 62.074 62.100 -0.102 0.000 1.041 23 T CB 1.290 70.116 68.868 -0.071 0.000 1.287 23 T HN 1.704 nan 8.240 nan 0.000 0.491 24 V N 3.658 123.497 119.914 -0.125 0.000 2.540 24 V HA 0.946 5.066 4.120 0.000 0.000 0.302 24 V C -0.831 175.216 176.094 -0.078 0.000 1.035 24 V CA 0.405 62.619 62.300 -0.144 0.000 0.873 24 V CB 1.402 33.140 31.823 -0.142 0.000 0.992 24 V HN 1.304 nan 8.190 nan 0.000 0.428 25 S N 3.679 119.335 115.700 -0.073 0.000 2.542 25 S HA 0.577 5.047 4.470 0.000 0.000 0.276 25 S C -0.184 174.399 174.600 -0.029 0.000 1.148 25 S CA 0.210 58.387 58.200 -0.038 0.000 0.886 25 S CB 1.645 64.822 63.200 -0.039 0.000 1.109 25 S HN 1.966 nan 8.310 nan 0.000 0.458 26 S N 1.371 117.068 115.700 -0.006 0.000 3.482 26 S HA -0.073 4.397 4.470 0.000 0.000 0.294 26 S C 0.954 175.570 174.600 0.028 0.000 1.244 26 S CA 1.386 59.590 58.200 0.006 0.000 0.911 26 S CB -2.257 60.939 63.200 -0.006 0.000 1.070 26 S HN 2.681 nan 8.310 nan 0.000 0.614 27 S N -0.516 115.209 115.700 0.041 0.000 3.682 27 S HA -0.179 4.291 4.470 0.000 0.000 0.354 27 S C -0.016 174.673 174.600 0.148 0.000 1.034 27 S CA 2.283 60.540 58.200 0.096 0.000 1.084 27 S CB -1.331 61.925 63.200 0.094 0.000 0.903 27 S HN 1.517 nan 8.310 nan 0.000 0.470 28 K N -0.270 120.152 120.400 0.038 0.000 2.543 28 K HA 0.751 5.071 4.320 0.000 0.000 0.255 28 K C -0.722 175.665 176.600 -0.356 0.000 0.934 28 K CA -1.017 55.218 56.287 -0.087 0.000 0.810 28 K CB 1.229 33.691 32.500 -0.064 0.000 1.315 28 K HN 0.434 nan 8.250 nan 0.000 0.433 29 L N 2.916 123.645 121.223 -0.824 0.000 2.433 29 L HA 0.376 4.716 4.340 0.000 0.000 0.275 29 L C -0.185 176.383 176.870 -0.505 0.000 1.128 29 L CA 0.299 54.661 54.840 -0.796 0.000 0.875 29 L CB 0.239 41.536 42.059 -1.270 0.000 1.171 29 L HN 0.958 nan 8.230 nan 0.000 0.463 30 R N 5.713 126.016 120.500 -0.327 0.000 2.247 30 R HA 0.397 4.737 4.340 0.000 0.000 0.329 30 R C 0.261 176.452 176.300 -0.181 0.000 1.014 30 R CA -0.394 55.577 56.100 -0.216 0.000 0.907 30 R CB -0.044 30.171 30.300 -0.142 0.000 1.146 30 R HN 0.866 nan 8.270 nan 0.000 0.499 31 L N 0.649 121.765 121.223 -0.177 0.000 2.156 31 L HA 0.016 4.356 4.340 0.000 0.000 0.208 31 L C 1.247 178.072 176.870 -0.075 0.000 1.095 31 L CA 1.608 56.361 54.840 -0.146 0.000 0.770 31 L CB -0.022 41.933 42.059 -0.173 0.000 0.914 31 L HN 0.817 nan 8.230 nan 0.000 0.439 32 T N -3.677 110.876 114.554 -0.002 0.000 2.942 32 T HA 0.324 4.674 4.350 0.000 0.000 0.289 32 T C -0.062 174.648 174.700 0.016 0.000 1.044 32 T CA -1.033 61.087 62.100 0.033 0.000 1.023 32 T CB 2.209 71.175 68.868 0.163 0.000 1.123 32 T HN -0.209 nan 8.240 nan 0.000 0.512 33 K N 0.731 121.140 120.400 0.015 0.000 2.414 33 K HA 0.394 4.714 4.320 0.000 0.000 0.272 33 K C -0.982 175.621 176.600 0.004 0.000 0.993 33 K CA -0.102 56.188 56.287 0.004 0.000 0.964 33 K CB 0.680 33.184 32.500 0.007 0.000 0.925 33 K HN 0.540 nan 8.250 nan 0.000 0.487 34 V N 3.868 123.777 119.914 -0.008 0.000 2.733 34 V HA 0.217 4.337 4.120 0.000 0.000 0.306 34 V C -0.028 176.060 176.094 -0.011 0.000 1.084 34 V CA -0.964 61.329 62.300 -0.011 0.000 0.905 34 V CB 2.071 33.881 31.823 -0.021 0.000 1.010 34 V HN 0.721 nan 8.190 nan 0.000 0.424 35 K N 1.945 122.339 120.400 -0.010 0.000 2.143 35 K HA 0.335 4.655 4.320 0.000 0.000 0.239 35 K C 1.475 178.069 176.600 -0.011 0.000 1.048 35 K CA 0.616 56.898 56.287 -0.009 0.000 0.867 35 K CB 0.318 32.813 32.500 -0.008 0.000 1.088 35 K HN 0.850 nan 8.250 nan 0.000 0.510 36 G N 0.826 109.620 108.800 -0.009 0.000 2.418 36 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 36 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 36 G C 1.031 175.924 174.900 -0.011 0.000 1.158 36 G CA 1.385 46.479 45.100 -0.010 0.000 0.771 36 G HN 0.829 nan 8.290 nan 0.000 0.545 37 N N -0.131 118.562 118.700 -0.011 0.000 2.443 37 N HA 0.213 4.953 4.740 0.000 0.000 0.184 37 N C 1.565 177.066 175.510 -0.014 0.000 1.037 37 N CA 1.346 54.389 53.050 -0.012 0.000 0.896 37 N CB -0.210 38.270 38.487 -0.012 0.000 0.959 37 N HN 0.559 nan 8.380 nan 0.000 0.442 38 G N -1.936 106.855 108.800 -0.015 0.000 2.141 38 G HA2 -0.118 3.842 3.960 0.000 0.000 0.231 38 G HA3 -0.118 3.842 3.960 0.000 0.000 0.231 38 G C 0.089 174.977 174.900 -0.021 0.000 0.984 38 G CA 0.157 45.246 45.100 -0.019 0.000 0.660 38 G HN 0.685 nan 8.290 nan 0.000 0.525 39 L N -0.477 120.735 121.223 -0.018 0.000 2.379 39 L HA 0.981 5.322 4.340 0.000 0.000 0.269 39 L C -0.625 176.236 176.870 -0.015 0.000 1.084 39 L CA -1.303 53.525 54.840 -0.020 0.000 0.802 39 L CB -0.305 41.743 42.059 -0.019 0.000 1.175 39 L HN 0.042 nan 8.230 nan 0.000 0.448 40 P HA 0.367 nan 4.420 nan 0.000 0.293 40 P C -0.227 177.079 177.300 0.010 0.000 1.285 40 P CA 0.033 63.132 63.100 -0.000 0.000 0.775 40 P CB 0.252 31.953 31.700 0.001 0.000 1.351 41 T N -1.874 112.697 114.554 0.028 0.000 3.105 41 T HA 0.528 4.878 4.350 0.000 0.000 0.321 41 T C -0.372 174.355 174.700 0.045 0.000 1.135 41 T CA -0.498 61.619 62.100 0.028 0.000 1.053 41 T CB 0.566 69.448 68.868 0.023 0.000 1.133 41 T HN 0.345 nan 8.240 nan 0.000 0.463 42 L N 1.422 122.669 121.223 0.042 0.000 2.436 42 L HA 0.803 5.143 4.340 0.000 0.000 0.265 42 L C 1.205 178.107 176.870 0.053 0.000 1.168 42 L CA -0.206 54.668 54.840 0.057 0.000 0.815 42 L CB -0.396 41.694 42.059 0.053 0.000 1.109 42 L HN 1.045 nan 8.230 nan 0.000 0.462 43 S N -0.007 115.731 115.700 0.062 0.000 3.711 43 S HA -0.107 4.363 4.470 0.000 0.000 0.374 43 S C 0.349 174.975 174.600 0.042 0.000 0.969 43 S CA 0.927 59.159 58.200 0.053 0.000 1.198 43 S CB -1.160 62.067 63.200 0.046 0.000 0.903 43 S HN 2.139 nan 8.310 nan 0.000 0.493 44 S N 0.422 116.148 115.700 0.043 0.000 2.621 44 S HA 0.928 5.398 4.470 0.000 0.000 0.302 44 S C -0.727 173.879 174.600 0.011 0.000 1.093 44 S CA -0.630 57.586 58.200 0.027 0.000 1.017 44 S CB 1.758 64.978 63.200 0.034 0.000 1.077 44 S HN 0.741 nan 8.310 nan 0.000 0.517 45 L N 2.292 123.511 121.223 -0.006 0.000 2.641 45 L HA 0.725 5.066 4.340 0.000 0.000 0.261 45 L C -0.746 176.101 176.870 -0.038 0.000 0.926 45 L CA -0.037 54.788 54.840 -0.025 0.000 0.917 45 L CB 1.429 43.486 42.059 -0.003 0.000 1.361 45 L HN 0.895 nan 8.230 nan 0.000 0.417 46 G N 4.053 112.812 108.800 -0.070 0.000 2.719 46 G HA2 0.706 4.666 3.960 0.000 0.000 0.298 46 G HA3 0.706 4.666 3.960 0.000 0.000 0.298 46 G C -1.857 172.974 174.900 -0.115 0.000 1.411 46 G CA -0.705 44.348 45.100 -0.078 0.000 0.991 46 G HN 0.532 nan 8.290 nan 0.000 0.509 47 R N -0.008 120.425 120.500 -0.111 0.000 2.744 47 R HA 0.799 5.139 4.340 0.000 0.000 0.279 47 R C -1.023 175.113 176.300 -0.273 0.000 0.977 47 R CA -0.925 55.039 56.100 -0.226 0.000 0.906 47 R CB 2.693 32.945 30.300 -0.080 0.000 1.197 47 R HN 0.753 nan 8.270 nan 0.000 0.463 48 A N 2.695 125.195 122.820 -0.533 0.000 2.398 48 A HA 0.782 5.102 4.320 0.000 0.000 0.301 48 A C -1.461 175.823 177.584 -0.501 0.000 1.041 48 A CA -0.559 51.301 52.037 -0.294 0.000 0.711 48 A CB 0.892 19.796 19.000 -0.160 0.000 1.240 48 A HN 0.544 nan 8.150 nan 0.000 0.420 49 F N 0.659 120.733 119.950 0.205 0.000 2.576 49 F HA 0.454 4.981 4.527 0.000 0.000 0.313 49 F C -0.313 175.699 175.800 0.354 0.000 1.078 49 F CA -0.716 57.427 58.000 0.239 0.000 0.921 49 F CB 1.516 40.562 39.000 0.076 0.000 1.232 49 F HN 0.617 nan 8.300 nan 0.000 0.459 50 Y N 1.775 122.345 120.300 0.450 0.000 2.526 50 Y HA 0.067 4.617 4.550 0.000 0.000 0.330 50 Y C 1.435 177.341 175.900 0.011 0.000 1.156 50 Y CA -0.154 58.009 58.100 0.105 0.000 1.419 50 Y CB 0.908 39.393 38.460 0.042 0.000 1.250 50 Y HN 0.693 nan 8.280 nan 0.000 0.540 51 S N 2.244 117.673 115.700 -0.452 0.000 2.365 51 S HA -0.185 4.285 4.470 0.000 0.000 0.225 51 S C 0.810 175.093 174.600 -0.529 0.000 1.039 51 S CA 1.528 59.459 58.200 -0.447 0.000 1.033 51 S CB -0.333 62.613 63.200 -0.424 0.000 0.887 51 S HN 0.621 nan 8.310 nan 0.000 0.447 52 S N 2.832 117.960 115.700 -0.953 0.000 2.475 52 S HA 0.352 4.822 4.470 0.000 0.000 0.281 52 S C -2.649 171.777 174.600 -0.290 0.000 1.198 52 S CA -1.999 55.878 58.200 -0.537 0.000 1.063 52 S CB 0.635 63.556 63.200 -0.466 0.000 0.972 52 S HN 0.060 nan 8.310 nan 0.000 0.486 53 P HA 0.294 nan 4.420 nan 0.000 0.275 53 P C -0.550 176.786 177.300 0.060 0.000 1.228 53 P CA -0.434 62.645 63.100 -0.035 0.000 0.786 53 P CB 0.467 32.139 31.700 -0.046 0.000 0.927 54 I N -0.923 119.679 120.570 0.053 0.000 2.646 54 I HA 0.441 4.611 4.170 0.000 0.000 0.299 54 I C -0.529 175.569 176.117 -0.031 0.000 1.036 54 I CA -1.198 60.134 61.300 0.053 0.000 1.074 54 I CB 2.368 40.376 38.000 0.014 0.000 1.258 54 I HN 0.201 nan 8.210 nan 0.000 0.430 55 Q N 4.567 124.283 119.800 -0.140 0.000 2.322 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 55 Q C 0.125 175.950 176.000 -0.293 0.000 0.960 55 Q CA -0.716 54.785 55.803 -0.503 0.000 0.934 55 Q CB 1.280 29.601 28.738 -0.695 0.000 1.200 55 Q HN 0.782 nan 8.270 nan 0.000 0.435 56 I N 4.343 124.712 120.570 -0.336 0.000 2.406 56 I HA -0.067 4.103 4.170 0.000 0.000 0.249 56 I C 0.611 176.778 176.117 0.083 0.000 1.122 56 I CA 1.169 62.413 61.300 -0.093 0.000 1.431 56 I CB -1.203 36.778 38.000 -0.032 0.000 1.087 56 I HN 0.573 nan 8.210 nan 0.000 0.424 57 Y N -1.917 118.341 120.300 -0.070 0.000 2.725 57 Y HA 0.683 5.233 4.550 0.000 0.000 0.333 57 Y C -1.244 174.609 175.900 -0.078 0.000 1.242 57 Y CA -1.979 56.105 58.100 -0.026 0.000 1.059 57 Y CB 0.707 39.180 38.460 0.023 0.000 1.306 57 Y HN -0.178 nan 8.280 nan 0.000 0.454 58 D N 0.749 121.294 120.400 0.242 0.000 2.481 58 D HA 0.331 4.971 4.640 0.000 0.000 0.246 58 D C -0.049 176.379 176.300 0.214 0.000 1.109 58 D CA -0.547 53.533 54.000 0.133 0.000 0.845 58 D CB 2.110 42.952 40.800 0.070 0.000 1.160 58 D HN 0.698 nan 8.370 nan 0.000 0.534 59 K N 0.965 121.494 120.400 0.215 0.000 2.044 59 K HA -0.150 4.170 4.320 0.000 0.000 0.210 59 K C 1.873 178.536 176.600 0.105 0.000 1.049 59 K CA 1.878 58.273 56.287 0.180 0.000 0.927 59 K CB 0.107 32.701 32.500 0.158 0.000 0.713 59 K HN 0.372 nan 8.250 nan 0.000 0.443 60 S N 0.537 116.288 115.700 0.085 0.000 2.343 60 S HA -0.194 4.276 4.470 0.000 0.000 0.212 60 S C 2.324 176.956 174.600 0.055 0.000 1.033 60 S CA 1.860 60.097 58.200 0.061 0.000 1.004 60 S CB -1.324 61.908 63.200 0.053 0.000 0.977 60 S HN 0.550 nan 8.310 nan 0.000 0.427 61 T N -0.455 114.133 114.554 0.056 0.000 2.778 61 T HA 0.080 4.430 4.350 0.000 0.000 0.269 61 T C 1.822 176.552 174.700 0.050 0.000 1.050 61 T CA 2.046 64.176 62.100 0.049 0.000 1.137 61 T CB -1.228 67.670 68.868 0.050 0.000 0.860 61 T HN 1.253 nan 8.240 nan 0.000 0.468 62 G N 1.215 110.054 108.800 0.065 0.000 2.205 62 G HA2 -0.079 3.881 3.960 0.000 0.000 0.261 62 G HA3 -0.079 3.881 3.960 0.000 0.000 0.261 62 G C 0.375 175.312 174.900 0.061 0.000 0.980 62 G CA 0.161 45.292 45.100 0.053 0.000 0.632 62 G HN 1.398 nan 8.290 nan 0.000 0.533 63 A N -0.383 122.483 122.820 0.075 0.000 2.445 63 A HA 0.631 4.952 4.320 0.000 0.000 0.242 63 A C 0.284 177.946 177.584 0.130 0.000 1.075 63 A CA 0.784 52.870 52.037 0.082 0.000 0.777 63 A CB 0.961 20.003 19.000 0.070 0.000 1.013 63 A HN 1.230 nan 8.150 nan 0.000 0.493 64 V N 1.607 121.601 119.914 0.134 0.000 2.588 64 V HA 0.578 4.698 4.120 0.000 0.000 0.304 64 V C 0.572 176.792 176.094 0.210 0.000 1.042 64 V CA -0.331 62.094 62.300 0.208 0.000 0.877 64 V CB 1.461 33.410 31.823 0.210 0.000 0.996 64 V HN 1.270 nan 8.190 nan 0.000 0.425 65 A N 3.648 126.626 122.820 0.263 0.000 2.371 65 A HA 0.684 5.004 4.320 0.000 0.000 0.257 65 A C 0.395 178.208 177.584 0.380 0.000 1.089 65 A CA -0.087 52.112 52.037 0.270 0.000 0.794 65 A CB 0.344 19.502 19.000 0.263 0.000 1.029 65 A HN 0.791 nan 8.150 nan 0.000 0.488 66 S N 2.379 118.213 115.700 0.224 0.000 2.525 66 S HA 0.741 5.211 4.470 0.000 0.000 0.290 66 S C -0.506 174.179 174.600 0.141 0.000 1.152 66 S CA -0.473 57.770 58.200 0.070 0.000 1.072 66 S CB 0.602 63.752 63.200 -0.083 0.000 1.027 66 S HN 0.785 nan 8.310 nan 0.000 0.500 67 W N -0.053 121.259 121.300 0.020 0.000 3.018 67 W HA 0.846 5.506 4.660 0.000 0.000 0.352 67 W C -1.355 175.011 176.519 -0.256 0.000 1.230 67 W CA -1.386 55.864 57.345 -0.159 0.000 1.162 67 W CB 1.104 30.524 29.460 -0.066 0.000 1.483 67 W HN 0.780 nan 8.180 nan 0.000 0.584 68 A N 0.845 123.538 122.820 -0.211 0.000 2.594 68 A HA 0.724 5.044 4.320 0.000 0.000 0.295 68 A C -1.541 175.806 177.584 -0.395 0.000 1.071 68 A CA -0.505 51.307 52.037 -0.375 0.000 0.685 68 A CB 1.844 20.405 19.000 -0.733 0.000 1.285 68 A HN 0.698 nan 8.150 nan 0.000 0.405 69 T N 0.221 114.715 114.554 -0.099 0.000 2.956 69 T HA 0.733 5.083 4.350 0.000 0.000 0.312 69 T C -0.837 173.999 174.700 0.225 0.000 1.151 69 T CA 0.350 62.553 62.100 0.172 0.000 1.024 69 T CB 1.177 70.323 68.868 0.464 0.000 1.140 69 T HN 2.017 nan 8.240 nan 0.000 0.473 70 S N 2.770 118.740 115.700 0.450 0.000 2.595 70 S HA 0.992 5.462 4.470 0.000 0.000 0.281 70 S C -1.238 173.716 174.600 0.589 0.000 1.117 70 S CA -0.822 57.563 58.200 0.310 0.000 0.873 70 S CB 1.789 65.162 63.200 0.289 0.000 1.108 70 S HN 1.144 nan 8.310 nan 0.000 0.477 71 F N -2.431 117.687 119.950 0.280 0.000 2.769 71 F HA 0.686 5.213 4.527 0.000 0.000 0.313 71 F C -1.255 174.606 175.800 0.102 0.000 1.146 71 F CA -0.878 57.293 58.000 0.285 0.000 0.934 71 F CB 0.795 40.006 39.000 0.352 0.000 1.283 71 F HN 0.560 nan 8.300 nan 0.000 0.443 72 T N 1.801 116.545 114.554 0.317 0.000 2.859 72 T HA 0.883 5.233 4.350 0.000 0.000 0.281 72 T C -0.678 174.110 174.700 0.148 0.000 1.005 72 T CA -0.281 61.899 62.100 0.135 0.000 1.025 72 T CB 1.522 70.458 68.868 0.112 0.000 0.977 72 T HN 1.084 nan 8.240 nan 0.000 0.458 73 A N 1.871 124.722 122.820 0.050 0.000 2.486 73 A HA 0.847 5.167 4.320 0.000 0.000 0.300 73 A C -0.440 177.147 177.584 0.005 0.000 1.048 73 A CA -0.799 51.238 52.037 0.001 0.000 0.696 73 A CB 0.908 19.900 19.000 -0.014 0.000 1.278 73 A HN 1.039 nan 8.150 nan 0.000 0.405 74 N N 0.866 119.562 118.700 -0.007 0.000 2.321 74 N HA 0.732 5.473 4.740 0.000 0.000 0.299 74 N C -1.047 174.456 175.510 -0.011 0.000 1.048 74 N CA -0.455 52.608 53.050 0.021 0.000 0.836 74 N CB 1.298 39.791 38.487 0.011 0.000 1.269 74 N HN 0.628 nan 8.380 nan 0.000 0.486 75 I N 1.194 121.776 120.570 0.020 0.000 2.439 75 I HA 0.610 4.780 4.170 0.000 0.000 0.285 75 I C -0.405 175.685 176.117 -0.046 0.000 1.021 75 I CA -0.721 60.551 61.300 -0.046 0.000 1.091 75 I CB 1.389 39.400 38.000 0.019 0.000 1.242 75 I HN 0.661 nan 8.210 nan 0.000 0.439 76 F N 3.897 123.794 119.950 -0.088 0.000 2.467 76 F HA 0.910 5.437 4.527 0.000 0.000 0.336 76 F C -0.178 175.574 175.800 -0.080 0.000 1.123 76 F CA -1.000 56.960 58.000 -0.067 0.000 0.964 76 F CB 1.518 40.486 39.000 -0.053 0.000 1.136 76 F HN 0.614 nan 8.300 nan 0.000 0.447 77 A N 5.144 127.926 122.820 -0.062 0.000 2.410 77 A HA 0.785 5.105 4.320 0.000 0.000 0.289 77 A C -3.202 174.355 177.584 -0.045 0.000 1.200 77 A CA -1.760 50.247 52.037 -0.051 0.000 0.751 77 A CB 0.648 19.625 19.000 -0.038 0.000 1.161 77 A HN 0.541 nan 8.150 nan 0.000 0.459 78 P HA 0.359 nan 4.420 nan 0.000 0.268 78 P C 0.516 177.785 177.300 -0.051 0.000 1.205 78 P CA 1.358 64.431 63.100 -0.045 0.000 0.771 78 P CB 0.293 31.968 31.700 -0.043 0.000 0.858 79 N N 1.080 119.749 118.700 -0.052 0.000 2.573 79 N HA -0.227 4.513 4.740 0.000 0.000 0.275 79 N C 1.041 176.524 175.510 -0.046 0.000 1.208 79 N CA 0.991 54.007 53.050 -0.057 0.000 0.688 79 N CB -2.404 36.032 38.487 -0.085 0.000 0.882 79 N HN 0.722 nan 8.380 nan 0.000 0.548 80 K N 0.164 120.538 120.400 -0.044 0.000 2.089 80 K HA -0.241 4.079 4.320 0.000 0.000 0.210 80 K C 2.208 178.792 176.600 -0.026 0.000 1.048 80 K CA 2.390 58.649 56.287 -0.046 0.000 0.926 80 K CB -0.257 32.207 32.500 -0.060 0.000 0.714 80 K HN 1.049 nan 8.250 nan 0.000 0.448 81 S N -0.222 115.468 115.700 -0.016 0.000 2.595 81 S HA -0.019 4.451 4.470 0.000 0.000 0.235 81 S C 0.701 175.357 174.600 0.095 0.000 0.974 81 S CA 0.687 58.898 58.200 0.019 0.000 0.942 81 S CB 0.203 63.407 63.200 0.007 0.000 0.766 81 S HN 0.247 nan 8.310 nan 0.000 0.536 82 S N 1.567 117.308 115.700 0.067 0.000 2.661 82 S HA 0.299 4.769 4.470 0.000 0.000 0.245 82 S C 0.178 174.925 174.600 0.245 0.000 1.117 82 S CA -0.725 57.544 58.200 0.116 0.000 1.091 82 S CB 0.147 63.170 63.200 -0.295 0.000 0.887 82 S HN 0.526 nan 8.310 nan 0.000 0.491 83 S N 1.450 117.261 115.700 0.185 0.000 2.545 83 S HA 0.860 5.330 4.470 0.000 0.000 0.275 83 S C -0.093 174.602 174.600 0.159 0.000 1.299 83 S CA -0.478 57.795 58.200 0.122 0.000 1.048 83 S CB 1.372 64.589 63.200 0.028 0.000 0.938 83 S HN 0.902 nan 8.310 nan 0.000 0.496 84 A N 1.477 124.395 122.820 0.164 0.000 2.581 84 A HA 0.538 4.858 4.320 0.000 0.000 0.294 84 A C -0.288 177.429 177.584 0.222 0.000 1.035 84 A CA -0.652 51.477 52.037 0.153 0.000 0.684 84 A CB 0.635 19.701 19.000 0.109 0.000 1.282 84 A HN 0.708 nan 8.150 nan 0.000 0.417 85 D N -0.036 120.487 120.400 0.204 0.000 2.423 85 D HA 0.419 5.059 4.640 0.000 0.000 0.208 85 D C 0.873 177.281 176.300 0.179 0.000 1.068 85 D CA 1.848 55.929 54.000 0.135 0.000 0.860 85 D CB 1.173 42.028 40.800 0.092 0.000 0.992 85 D HN 1.547 nan 8.370 nan 0.000 0.504 86 G N 0.706 109.671 108.800 0.275 0.000 2.331 86 G HA2 0.019 3.979 3.960 0.000 0.000 0.402 86 G HA3 0.019 3.979 3.960 0.000 0.000 0.402 86 G C -1.614 173.405 174.900 0.199 0.000 1.275 86 G CA -0.478 44.829 45.100 0.344 0.000 1.003 86 G HN 0.135 nan 8.290 nan 0.000 0.500 87 I N -0.173 120.571 120.570 0.290 0.000 2.865 87 I HA 0.815 4.986 4.170 0.000 0.000 0.302 87 I C -0.335 175.991 176.117 0.349 0.000 1.140 87 I CA -0.757 60.666 61.300 0.205 0.000 1.021 87 I CB 1.940 40.079 38.000 0.231 0.000 1.233 87 I HN 1.781 nan 8.210 nan 0.000 0.427 88 A N 5.258 128.240 122.820 0.271 0.000 2.515 88 A HA 0.661 4.981 4.320 0.000 0.000 0.298 88 A C -1.845 175.921 177.584 0.303 0.000 1.059 88 A CA -0.417 51.828 52.037 0.347 0.000 0.698 88 A CB 1.356 20.473 19.000 0.196 0.000 1.289 88 A HN 0.609 nan 8.150 nan 0.000 0.404 89 F N 1.881 121.984 119.950 0.254 0.000 2.408 89 F HA 0.734 5.261 4.527 0.000 0.000 0.344 89 F C 0.186 176.005 175.800 0.032 0.000 1.112 89 F CA -0.048 57.978 58.000 0.044 0.000 1.096 89 F CB 1.223 40.379 39.000 0.260 0.000 1.129 89 F HN 0.920 nan 8.300 nan 0.000 0.486 90 A N 5.337 127.636 122.820 -0.868 0.000 2.566 90 A HA 0.826 5.146 4.320 0.000 0.000 0.292 90 A C -2.213 175.044 177.584 -0.546 0.000 1.112 90 A CA -0.738 50.986 52.037 -0.523 0.000 0.707 90 A CB 1.464 20.308 19.000 -0.260 0.000 1.302 90 A HN 0.647 nan 8.150 nan 0.000 0.409 91 L N 1.116 122.163 121.223 -0.293 0.000 2.342 91 L HA 0.629 4.969 4.340 0.000 0.000 0.276 91 L C -0.107 176.666 176.870 -0.160 0.000 0.997 91 L CA -0.430 54.273 54.840 -0.229 0.000 0.838 91 L CB 1.432 43.378 42.059 -0.189 0.000 1.224 91 L HN 0.771 nan 8.230 nan 0.000 0.416 92 V N 1.206 121.011 119.914 -0.182 0.000 3.074 92 V HA 0.833 4.953 4.120 0.000 0.000 0.314 92 V C -2.711 173.258 176.094 -0.208 0.000 1.117 92 V CA -2.789 59.394 62.300 -0.194 0.000 1.014 92 V CB 2.075 33.753 31.823 -0.241 0.000 1.057 92 V HN 0.429 nan 8.190 nan 0.000 0.438 93 P HA 0.200 nan 4.420 nan 0.000 0.268 93 P C 1.249 178.428 177.300 -0.202 0.000 1.204 93 P CA 0.445 63.459 63.100 -0.144 0.000 0.768 93 P CB 0.928 32.565 31.700 -0.105 0.000 0.842 94 V N 2.571 122.376 119.914 -0.181 0.000 2.241 94 V HA -0.329 3.791 4.120 0.000 0.000 0.256 94 V C 2.104 178.059 176.094 -0.232 0.000 1.060 94 V CA 2.567 64.741 62.300 -0.209 0.000 1.065 94 V CB -2.413 29.314 31.823 -0.159 0.000 0.685 94 V HN 0.642 nan 8.190 nan 0.000 0.467 95 G N -0.469 108.227 108.800 -0.173 0.000 2.535 95 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 95 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 95 G C 0.944 175.745 174.900 -0.165 0.000 1.122 95 G CA 0.794 45.803 45.100 -0.153 0.000 0.769 95 G HN 0.959 nan 8.290 nan 0.000 0.549 96 S N 0.856 116.437 115.700 -0.198 0.000 3.799 96 S HA -0.078 4.392 4.470 0.000 0.000 0.454 96 S C 0.307 174.814 174.600 -0.155 0.000 1.130 96 S CA 0.228 58.313 58.200 -0.191 0.000 0.966 96 S CB 0.003 63.047 63.200 -0.260 0.000 0.680 96 S HN 0.369 nan 8.310 nan 0.000 0.496 97 E N 5.022 125.162 120.200 -0.099 0.000 2.248 97 E HA 0.434 4.784 4.350 0.000 0.000 0.272 97 E C -2.164 174.407 176.600 -0.048 0.000 1.008 97 E CA -2.303 54.060 56.400 -0.060 0.000 0.856 97 E CB 0.565 30.235 29.700 -0.050 0.000 1.120 97 E HN 0.423 nan 8.360 nan 0.000 0.397 98 P HA -0.024 nan 4.420 nan 0.000 0.269 98 P C 0.077 177.355 177.300 -0.036 0.000 1.211 98 P CA 0.238 63.331 63.100 -0.011 0.000 0.781 98 P CB 0.690 32.394 31.700 0.007 0.000 0.877 99 K N 0.231 120.604 120.400 -0.045 0.000 2.512 99 K HA 0.407 4.727 4.320 0.000 0.000 0.272 99 K C 0.422 177.002 176.600 -0.032 0.000 1.033 99 K CA -0.598 55.653 56.287 -0.061 0.000 1.096 99 K CB -0.194 32.250 32.500 -0.093 0.000 1.498 99 K HN 0.310 nan 8.250 nan 0.000 0.629 100 S N 1.845 117.512 115.700 -0.054 0.000 2.566 100 S HA 0.003 4.473 4.470 0.000 0.000 0.280 100 S C 0.604 175.293 174.600 0.147 0.000 1.343 100 S CA -0.389 57.811 58.200 0.000 0.000 1.036 100 S CB -0.057 63.022 63.200 -0.201 0.000 0.866 100 S HN 0.595 nan 8.310 nan 0.000 0.526 105 L N 0.487 121.832 121.223 0.204 0.000 4.137 105 L HA -0.287 4.053 4.340 0.000 0.000 0.421 105 L C 1.349 178.246 176.870 0.045 0.000 1.162 105 L CA 0.979 55.880 54.840 0.102 0.000 0.978 105 L CB -2.122 39.996 42.059 0.099 0.000 1.957 105 L HN 0.640 nan 8.230 nan 0.000 0.978 106 G N -1.053 107.793 108.800 0.077 0.000 2.179 106 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 106 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 106 G C 0.540 175.400 174.900 -0.067 0.000 1.010 106 G CA 0.777 45.884 45.100 0.011 0.000 0.736 106 G HN 1.059 nan 8.290 nan 0.000 0.513 107 V N -5.498 114.326 119.914 -0.149 0.000 3.426 107 V HA 0.715 4.835 4.120 0.000 0.000 0.271 107 V C 0.525 176.222 176.094 -0.661 0.000 1.530 107 V CA 0.037 62.081 62.300 -0.427 0.000 1.021 107 V CB -0.162 31.284 31.823 -0.628 0.000 0.824 107 V HN 0.264 nan 8.190 nan 0.000 0.432 108 F N 0.696 120.657 119.950 0.018 0.000 2.611 108 F HA 0.764 5.291 4.527 0.000 0.000 0.324 108 F C 0.725 176.392 175.800 -0.222 0.000 1.061 108 F CA -1.136 56.834 58.000 -0.050 0.000 0.954 108 F CB 1.663 40.674 39.000 0.018 0.000 1.301 108 F HN -0.231 nan 8.300 nan 0.000 0.482 109 D N -0.768 119.551 120.400 -0.134 0.000 2.455 109 D HA 0.109 4.749 4.640 0.000 0.000 0.228 109 D C 0.230 176.058 176.300 -0.787 0.000 1.070 109 D CA 0.781 54.471 54.000 -0.517 0.000 0.881 109 D CB 0.840 41.485 40.800 -0.258 0.000 1.087 109 D HN 0.380 nan 8.370 nan 0.000 0.498 110 S N 0.128 115.614 115.700 -0.356 0.000 2.638 110 S HA 0.290 4.760 4.470 0.000 0.000 0.274 110 S C -0.842 173.741 174.600 -0.029 0.000 1.157 110 S CA -0.697 57.430 58.200 -0.121 0.000 0.826 110 S CB 1.882 65.033 63.200 -0.082 0.000 1.139 110 S HN -0.129 nan 8.310 nan 0.000 0.474 111 D N 0.433 120.821 120.400 -0.020 0.000 2.336 111 D HA 0.214 4.854 4.640 0.000 0.000 0.228 111 D C 0.103 176.353 176.300 -0.083 0.000 1.120 111 D CA -0.088 53.813 54.000 -0.165 0.000 0.839 111 D CB -0.134 40.604 40.800 -0.102 0.000 0.932 111 D HN 0.270 nan 8.370 nan 0.000 0.509 112 V N 1.408 121.290 119.914 -0.054 0.000 2.435 112 V HA 0.144 4.265 4.120 0.000 0.000 0.290 112 V C -0.593 175.498 176.094 -0.006 0.000 1.030 112 V CA -1.281 61.017 62.300 -0.004 0.000 0.881 112 V CB 1.217 33.052 31.823 0.021 0.000 0.983 112 V HN 0.107 nan 8.190 nan 0.000 0.445 113 Y N 4.137 124.385 120.300 -0.087 0.000 2.802 113 Y HA 0.160 4.710 4.550 0.000 0.000 0.333 113 Y C 0.142 176.010 175.900 -0.054 0.000 1.244 113 Y CA 0.448 58.497 58.100 -0.085 0.000 1.558 113 Y CB 0.335 38.758 38.460 -0.061 0.000 1.233 113 Y HN 0.733 nan 8.280 nan 0.000 0.547 114 D N 5.097 125.324 120.400 -0.288 0.000 2.330 114 D HA 0.109 4.749 4.640 0.000 0.000 0.249 114 D C 0.407 176.548 176.300 -0.265 0.000 1.306 114 D CA -0.393 53.530 54.000 -0.128 0.000 0.956 114 D CB 0.238 40.989 40.800 -0.081 0.000 1.261 114 D HN 0.679 nan 8.370 nan 0.000 0.544 115 N N 1.122 119.736 118.700 -0.143 0.000 2.258 115 N HA -0.234 4.506 4.740 0.000 0.000 0.187 115 N C 1.629 177.111 175.510 -0.046 0.000 1.012 115 N CA 1.902 54.904 53.050 -0.081 0.000 0.870 115 N CB 0.275 38.866 38.487 0.174 0.000 0.977 115 N HN 0.356 nan 8.380 nan 0.000 0.434 116 S N -1.041 114.643 115.700 -0.026 0.000 2.442 116 S HA -0.052 4.418 4.470 0.000 0.000 0.236 116 S C 1.994 176.576 174.600 -0.030 0.000 1.007 116 S CA 0.800 58.990 58.200 -0.017 0.000 0.965 116 S CB -0.456 62.737 63.200 -0.011 0.000 0.773 116 S HN 0.398 nan 8.310 nan 0.000 0.504 117 A N 0.874 123.667 122.820 -0.046 0.000 1.930 117 A HA 0.004 4.324 4.320 0.000 0.000 0.217 117 A C 1.272 178.845 177.584 -0.018 0.000 1.175 117 A CA 1.165 53.191 52.037 -0.018 0.000 0.627 117 A CB -0.589 18.433 19.000 0.035 0.000 0.815 117 A HN 0.482 nan 8.150 nan 0.000 0.443 118 Q N -0.179 119.606 119.800 -0.025 0.000 2.435 118 Q HA -0.144 4.196 4.340 0.000 0.000 0.312 118 Q C -0.810 175.187 176.000 -0.005 0.000 1.333 118 Q CA 1.429 57.227 55.803 -0.009 0.000 0.883 118 Q CB -2.444 26.288 28.738 -0.009 0.000 1.170 118 Q HN 0.595 nan 8.270 nan 0.000 0.443 119 T N -0.700 113.879 114.554 0.041 0.000 2.916 119 T HA 0.662 5.012 4.350 0.000 0.000 0.298 119 T C -0.397 174.411 174.700 0.179 0.000 1.031 119 T CA -0.488 61.642 62.100 0.052 0.000 0.993 119 T CB 2.471 71.312 68.868 -0.044 0.000 1.045 119 T HN 0.017 nan 8.240 nan 0.000 0.454 120 V N 1.992 121.972 119.914 0.112 0.000 2.709 120 V HA 0.955 5.075 4.120 0.000 0.000 0.308 120 V C -0.458 175.728 176.094 0.153 0.000 1.062 120 V CA -0.627 61.782 62.300 0.181 0.000 0.901 120 V CB 1.704 33.604 31.823 0.128 0.000 1.003 120 V HN 1.159 nan 8.190 nan 0.000 0.425 121 A N 3.620 126.586 122.820 0.244 0.000 2.587 121 A HA 0.900 5.220 4.320 0.000 0.000 0.293 121 A C -1.577 176.153 177.584 0.243 0.000 1.087 121 A CA -0.576 51.581 52.037 0.199 0.000 0.692 121 A CB 2.163 21.230 19.000 0.112 0.000 1.291 121 A HN 0.654 nan 8.150 nan 0.000 0.407 122 V N 2.270 122.352 119.914 0.281 0.000 2.357 122 V HA 0.403 4.523 4.120 0.000 0.000 0.284 122 V C 0.046 176.193 176.094 0.088 0.000 1.018 122 V CA -0.294 62.114 62.300 0.180 0.000 0.841 122 V CB 1.038 33.031 31.823 0.283 0.000 0.991 122 V HN 0.997 nan 8.190 nan 0.000 0.437 123 E N 4.206 124.354 120.200 -0.086 0.000 2.248 123 E HA 0.602 4.952 4.350 0.000 0.000 0.272 123 E C -1.451 174.864 176.600 -0.476 0.000 1.008 123 E CA -0.657 55.707 56.400 -0.060 0.000 0.856 123 E CB 1.543 31.290 29.700 0.078 0.000 1.120 123 E HN 0.429 nan 8.360 nan 0.000 0.397 124 F N 1.265 121.247 119.950 0.053 0.000 2.622 124 F HA 0.205 4.732 4.527 0.000 0.000 0.338 124 F C -0.283 175.622 175.800 0.175 0.000 1.334 124 F CA -0.933 57.053 58.000 -0.023 0.000 1.179 124 F CB 0.957 39.851 39.000 -0.175 0.000 1.471 124 F HN 0.435 nan 8.300 nan 0.000 0.576 125 D N 1.233 121.663 120.400 0.050 0.000 2.417 125 D HA 0.063 4.703 4.640 0.000 0.000 0.250 125 D C 1.223 177.569 176.300 0.076 0.000 1.166 125 D CA 0.531 54.504 54.000 -0.045 0.000 0.881 125 D CB 1.375 41.860 40.800 -0.525 0.000 1.164 125 D HN 0.540 nan 8.370 nan 0.000 0.467 126 T N -0.632 114.004 114.554 0.136 0.000 2.971 126 T HA 0.252 4.602 4.350 0.000 0.000 0.252 126 T C 0.673 175.383 174.700 0.018 0.000 1.022 126 T CA -0.230 61.904 62.100 0.057 0.000 0.980 126 T CB -0.260 68.661 68.868 0.088 0.000 1.044 126 T HN 0.195 nan 8.240 nan 0.000 0.501 127 F N 1.005 120.974 119.950 0.031 0.000 2.467 127 F HA 0.798 5.326 4.527 0.000 0.000 0.336 127 F C 0.375 176.159 175.800 -0.026 0.000 1.123 127 F CA -1.766 56.215 58.000 -0.032 0.000 0.964 127 F CB 1.433 40.381 39.000 -0.087 0.000 1.136 127 F HN 0.166 nan 8.300 nan 0.000 0.447 128 S N 2.730 118.398 115.700 -0.054 0.000 2.494 128 S HA 0.238 4.708 4.470 0.000 0.000 0.312 128 S C -0.120 174.338 174.600 -0.237 0.000 1.121 128 S CA -0.382 57.778 58.200 -0.068 0.000 1.068 128 S CB -1.256 61.917 63.200 -0.044 0.000 1.141 128 S HN 0.670 nan 8.310 nan 0.000 0.527 129 N N 3.708 122.165 118.700 -0.405 0.000 2.402 129 N HA 0.120 4.860 4.740 0.000 0.000 0.259 129 N C 0.761 175.823 175.510 -0.747 0.000 1.167 129 N CA -0.212 52.393 53.050 -0.742 0.000 0.949 129 N CB 0.728 38.372 38.487 -1.404 0.000 1.212 129 N HN 0.637 nan 8.380 nan 0.000 0.493 133 D N 3.862 124.135 120.400 -0.211 0.000 2.339 133 D HA 0.353 4.993 4.640 0.000 0.000 0.245 133 D C -2.008 174.190 176.300 -0.170 0.000 1.115 133 D CA -0.934 53.011 54.000 -0.092 0.000 0.917 133 D CB 0.974 41.718 40.800 -0.093 0.000 1.192 133 D HN -0.150 nan 8.370 nan 0.000 0.428 134 P HA 0.146 nan 4.420 nan 0.000 0.276 134 P C 0.707 177.941 177.300 -0.110 0.000 1.252 134 P CA -0.318 62.668 63.100 -0.190 0.000 0.802 134 P CB 0.393 31.948 31.700 -0.241 0.000 1.035 135 T N -1.905 112.614 114.554 -0.059 0.000 2.721 135 T HA -0.140 4.210 4.350 0.000 0.000 0.268 135 T C 1.033 175.736 174.700 0.005 0.000 1.038 135 T CA 1.679 63.762 62.100 -0.029 0.000 1.145 135 T CB -0.603 68.254 68.868 -0.019 0.000 0.858 135 T HN 0.652 nan 8.240 nan 0.000 0.459 136 S N 0.026 115.753 115.700 0.045 0.000 2.751 136 S HA 0.603 5.073 4.470 0.000 0.000 0.310 136 S C -0.635 174.082 174.600 0.194 0.000 1.128 136 S CA -1.357 56.887 58.200 0.073 0.000 0.931 136 S CB 1.536 64.760 63.200 0.040 0.000 1.177 136 S HN 0.282 nan 8.310 nan 0.000 0.530 137 R N 1.843 122.394 120.500 0.085 0.000 2.583 137 R HA 0.305 4.645 4.340 0.000 0.000 0.274 137 R C 0.336 176.795 176.300 0.266 0.000 0.998 137 R CA 0.441 56.584 56.100 0.072 0.000 1.081 137 R CB -0.146 29.983 30.300 -0.286 0.000 0.940 137 R HN 0.805 nan 8.270 nan 0.000 0.413 138 H N 0.456 119.703 119.070 0.296 0.000 2.960 138 H HA 0.487 5.043 4.556 0.000 0.000 0.338 138 H C -0.784 174.686 175.328 0.236 0.000 1.261 138 H CA -1.165 55.041 56.048 0.264 0.000 1.136 138 H CB 1.254 31.101 29.762 0.143 0.000 1.875 138 H HN 0.352 nan 8.280 nan 0.000 0.550 139 I N 0.881 121.527 120.570 0.126 0.000 2.406 139 I HA 0.541 4.711 4.170 0.000 0.000 0.290 139 I C 0.271 176.369 176.117 -0.032 0.000 0.999 139 I CA -0.555 60.627 61.300 -0.197 0.000 1.124 139 I CB 1.883 39.732 38.000 -0.251 0.000 1.289 139 I HN 0.764 nan 8.210 nan 0.000 0.441 140 G N 6.212 114.965 108.800 -0.078 0.000 2.605 140 G HA2 0.780 4.740 3.960 0.000 0.000 0.296 140 G HA3 0.780 4.740 3.960 0.000 0.000 0.296 140 G C -1.077 173.831 174.900 0.013 0.000 1.304 140 G CA -0.574 44.560 45.100 0.057 0.000 0.941 140 G HN 0.467 nan 8.290 nan 0.000 0.475 141 I N 1.626 122.230 120.570 0.057 0.000 2.354 141 I HA 0.230 4.400 4.170 0.000 0.000 0.286 141 I C -1.088 175.078 176.117 0.082 0.000 1.007 141 I CA -0.739 60.609 61.300 0.080 0.000 1.167 141 I CB 1.665 39.715 38.000 0.084 0.000 1.320 141 I HN 0.220 nan 8.210 nan 0.000 0.458 142 D N 6.772 127.241 120.400 0.115 0.000 2.280 142 D HA 0.348 4.988 4.640 0.000 0.000 0.236 142 D C -0.396 175.946 176.300 0.069 0.000 1.082 142 D CA -0.172 53.863 54.000 0.058 0.000 0.834 142 D CB 2.406 43.304 40.800 0.163 0.000 1.100 142 D HN 0.044 nan 8.370 nan 0.000 0.486 143 V N 3.710 123.591 119.914 -0.055 0.000 2.325 143 V HA 0.230 4.350 4.120 0.000 0.000 0.280 143 V C 0.292 176.245 176.094 -0.235 0.000 1.016 143 V CA -0.946 61.338 62.300 -0.026 0.000 0.818 143 V CB 0.436 32.299 31.823 0.066 0.000 1.019 143 V HN 0.578 nan 8.190 nan 0.000 0.434 144 N N 2.198 120.745 118.700 -0.254 0.000 2.735 144 N HA -0.185 4.556 4.740 0.000 0.000 0.248 144 N C -0.013 175.084 175.510 -0.688 0.000 1.083 144 N CA 1.531 54.334 53.050 -0.411 0.000 0.703 144 N CB -0.511 37.559 38.487 -0.695 0.000 1.005 144 N HN 0.957 nan 8.380 nan 0.000 0.550 145 S N -0.908 114.050 115.700 -1.237 0.000 2.606 145 S HA 0.302 4.772 4.470 0.000 0.000 0.290 145 S C 0.188 174.080 174.600 -1.181 0.000 1.103 145 S CA -0.741 56.882 58.200 -0.961 0.000 0.870 145 S CB 0.604 63.546 63.200 -0.430 0.000 1.077 145 S HN 0.024 nan 8.310 nan 0.000 0.448 146 I N 2.602 122.707 120.570 -0.775 0.000 3.334 146 I HA 0.270 4.440 4.170 0.000 0.000 0.282 146 I C 0.682 176.442 176.117 -0.596 0.000 1.313 146 I CA 0.916 61.878 61.300 -0.564 0.000 1.396 146 I CB -0.293 37.291 38.000 -0.695 0.000 1.054 146 I HN 0.490 nan 8.210 nan 0.000 0.495 147 K N 1.546 121.664 120.400 -0.470 0.000 2.263 147 K HA 0.252 4.572 4.320 0.000 0.000 0.282 147 K C 0.052 176.584 176.600 -0.113 0.000 1.089 147 K CA -0.132 56.027 56.287 -0.212 0.000 0.907 147 K CB 0.685 33.117 32.500 -0.113 0.000 1.148 147 K HN 0.123 nan 8.250 nan 0.000 0.470 148 S N 2.944 118.634 115.700 -0.017 0.000 2.573 148 S HA 0.012 4.482 4.470 0.000 0.000 0.277 148 S C 1.590 176.202 174.600 0.019 0.000 1.346 148 S CA -0.353 57.859 58.200 0.021 0.000 1.034 148 S CB 0.461 63.715 63.200 0.089 0.000 0.879 148 S HN 0.700 nan 8.310 nan 0.000 0.528 149 I N -2.253 118.335 120.570 0.029 0.000 3.883 149 I HA 0.468 4.638 4.170 0.000 0.000 0.326 149 I C 0.573 176.714 176.117 0.039 0.000 1.283 149 I CA -0.279 61.042 61.300 0.035 0.000 1.161 149 I CB -0.286 37.741 38.000 0.046 0.000 1.012 149 I HN 0.528 nan 8.210 nan 0.000 0.421 150 R N 1.226 121.753 120.500 0.045 0.000 2.736 150 R HA 0.605 4.945 4.340 0.000 0.000 0.250 150 R C -0.635 175.700 176.300 0.058 0.000 1.098 150 R CA -0.048 56.079 56.100 0.046 0.000 0.978 150 R CB -0.082 30.246 30.300 0.047 0.000 1.263 150 R HN 0.403 nan 8.270 nan 0.000 0.460 151 T N -1.220 113.370 114.554 0.059 0.000 2.865 151 T HA 0.974 5.324 4.350 0.000 0.000 0.294 151 T C -0.334 174.427 174.700 0.102 0.000 1.119 151 T CA -0.417 61.738 62.100 0.092 0.000 1.007 151 T CB 2.142 71.049 68.868 0.066 0.000 1.225 151 T HN 2.216 nan 8.240 nan 0.000 0.515 152 A N 0.708 123.618 122.820 0.150 0.000 2.488 152 A HA 0.730 5.050 4.320 0.000 0.000 0.298 152 A C -0.116 177.603 177.584 0.225 0.000 1.044 152 A CA -0.804 51.333 52.037 0.167 0.000 0.693 152 A CB 1.563 20.659 19.000 0.160 0.000 1.272 152 A HN 0.804 nan 8.150 nan 0.000 0.402 153 S N 1.081 116.915 115.700 0.222 0.000 2.549 153 S HA 0.306 4.776 4.470 0.000 0.000 0.286 153 S C -0.788 173.954 174.600 0.237 0.000 1.314 153 S CA 0.647 58.984 58.200 0.229 0.000 1.062 153 S CB 0.010 63.329 63.200 0.199 0.000 0.865 153 S HN 0.849 nan 8.310 nan 0.000 0.498 154 W N 3.495 124.727 121.300 -0.113 0.000 2.647 154 W HA 0.589 5.249 4.660 0.000 0.000 0.328 154 W C -0.181 176.161 176.519 -0.295 0.000 1.018 154 W CA -1.661 55.392 57.345 -0.486 0.000 1.245 154 W CB 0.400 29.666 29.460 -0.324 0.000 1.356 154 W HN 0.635 nan 8.180 nan 0.000 0.443 155 G N 6.349 114.987 108.800 -0.269 0.000 2.444 155 G HA2 0.344 4.304 3.960 0.000 0.000 0.303 155 G HA3 0.344 4.304 3.960 0.000 0.000 0.303 155 G C -1.041 173.676 174.900 -0.305 0.000 1.032 155 G CA -0.654 44.371 45.100 -0.125 0.000 1.137 155 G HN 0.687 nan 8.290 nan 0.000 0.430 156 L N 3.452 124.243 121.223 -0.721 0.000 2.418 156 L HA 0.583 4.923 4.340 0.000 0.000 0.274 156 L C 0.625 177.314 176.870 -0.301 0.000 1.135 156 L CA -0.326 54.138 54.840 -0.627 0.000 0.870 156 L CB 0.828 42.364 42.059 -0.872 0.000 1.154 156 L HN 0.440 nan 8.230 nan 0.000 0.462 157 A N 4.687 127.286 122.820 -0.369 0.000 2.736 157 A HA 0.296 4.616 4.320 0.000 0.000 0.335 157 A C 0.106 177.570 177.584 -0.201 0.000 1.446 157 A CA -0.633 51.137 52.037 -0.445 0.000 1.028 157 A CB -0.754 17.697 19.000 -0.915 0.000 1.154 157 A HN 0.819 nan 8.150 nan 0.000 0.507 158 N N 1.690 120.311 118.700 -0.132 0.000 2.294 158 N HA 0.194 4.934 4.740 0.000 0.000 0.263 158 N C 1.489 176.970 175.510 -0.048 0.000 1.281 158 N CA 2.071 55.077 53.050 -0.073 0.000 0.846 158 N CB 0.291 38.731 38.487 -0.078 0.000 1.061 158 N HN 1.158 nan 8.380 nan 0.000 0.478 159 G N 2.480 111.268 108.800 -0.020 0.000 2.396 159 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 159 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 159 G C -0.042 174.867 174.900 0.015 0.000 1.069 159 G CA 0.461 45.555 45.100 -0.011 0.000 0.633 159 G HN 0.690 nan 8.290 nan 0.000 0.517 160 Q N 1.042 120.854 119.800 0.020 0.000 2.368 160 Q HA 0.320 4.660 4.340 0.000 0.000 0.237 160 Q C 0.250 176.351 176.000 0.169 0.000 0.987 160 Q CA -0.240 55.603 55.803 0.067 0.000 0.896 160 Q CB 0.538 29.288 28.738 0.019 0.000 1.241 160 Q HN 0.654 nan 8.270 nan 0.000 0.485 161 N N -0.454 118.352 118.700 0.177 0.000 2.513 161 N HA 0.405 5.145 4.740 0.000 0.000 0.274 161 N C -1.013 174.629 175.510 0.220 0.000 1.189 161 N CA -0.297 52.850 53.050 0.163 0.000 0.975 161 N CB 0.808 39.354 38.487 0.098 0.000 1.157 161 N HN 0.570 nan 8.380 nan 0.000 0.465 162 A N 1.526 124.371 122.820 0.041 0.000 2.335 162 A HA 0.276 4.596 4.320 0.000 0.000 0.304 162 A C -0.801 176.675 177.584 -0.181 0.000 1.118 162 A CA -0.644 51.281 52.037 -0.186 0.000 0.757 162 A CB 0.777 19.595 19.000 -0.303 0.000 1.188 162 A HN 0.646 nan 8.150 nan 0.000 0.460 163 E N 1.925 122.021 120.200 -0.173 0.000 2.081 163 E HA 0.415 4.765 4.350 0.000 0.000 0.276 163 E C -0.617 175.831 176.600 -0.252 0.000 0.950 163 E CA -0.347 55.958 56.400 -0.158 0.000 0.776 163 E CB 1.408 31.069 29.700 -0.064 0.000 1.094 163 E HN 0.680 nan 8.360 nan 0.000 0.402 164 I N 1.114 121.423 120.570 -0.435 0.000 2.750 164 I HA 0.615 4.785 4.170 0.000 0.000 0.308 164 I C -1.462 174.421 176.117 -0.390 0.000 1.016 164 I CA -1.103 59.912 61.300 -0.476 0.000 1.098 164 I CB 1.395 38.944 38.000 -0.752 0.000 1.279 164 I HN 0.330 nan 8.210 nan 0.000 0.454 165 L N 6.366 127.466 121.223 -0.205 0.000 2.482 165 L HA 0.664 5.004 4.340 0.000 0.000 0.269 165 L C -1.703 175.135 176.870 -0.052 0.000 0.967 165 L CA -0.143 54.633 54.840 -0.106 0.000 0.851 165 L CB 1.377 43.405 42.059 -0.052 0.000 1.242 165 L HN 0.679 nan 8.230 nan 0.000 0.404 166 I N 3.968 124.522 120.570 -0.026 0.000 2.441 166 I HA 0.734 4.904 4.170 0.000 0.000 0.295 166 I C -0.154 175.917 176.117 -0.078 0.000 0.994 166 I CA -0.271 61.043 61.300 0.025 0.000 1.144 166 I CB 2.244 40.346 38.000 0.170 0.000 1.314 166 I HN 0.750 nan 8.210 nan 0.000 0.445 167 T N 2.120 116.562 114.554 -0.187 0.000 2.933 167 T HA 0.493 4.844 4.350 0.000 0.000 0.305 167 T C -1.390 173.008 174.700 -0.504 0.000 1.092 167 T CA -0.741 61.120 62.100 -0.398 0.000 1.008 167 T CB 1.576 70.261 68.868 -0.305 0.000 1.102 167 T HN 0.408 nan 8.240 nan 0.000 0.469 168 Y N 3.166 122.852 120.300 -1.024 0.000 2.332 168 Y HA 0.571 5.121 4.550 0.000 0.000 0.326 168 Y C -0.612 174.955 175.900 -0.555 0.000 0.978 168 Y CA -1.250 56.335 58.100 -0.857 0.000 1.205 168 Y CB 1.313 39.006 38.460 -1.278 0.000 1.131 168 Y HN 0.834 nan 8.280 nan 0.000 0.462 169 N N 4.457 122.640 118.700 -0.861 0.000 2.420 169 N HA 0.266 5.006 4.740 0.000 0.000 0.249 169 N C 0.610 175.625 175.510 -0.823 0.000 1.033 169 N CA 0.574 53.240 53.050 -0.641 0.000 0.944 169 N CB 1.556 39.807 38.487 -0.394 0.000 1.113 169 N HN 0.853 nan 8.380 nan 0.000 0.502 170 A N 3.831 126.313 122.820 -0.563 0.000 2.019 170 A HA -0.055 4.265 4.320 0.000 0.000 0.219 170 A C 2.007 179.473 177.584 -0.196 0.000 1.164 170 A CA 1.715 53.563 52.037 -0.314 0.000 0.644 170 A CB -0.631 18.358 19.000 -0.018 0.000 0.805 170 A HN 0.726 nan 8.150 nan 0.000 0.449 171 A N -0.409 122.300 122.820 -0.185 0.000 1.930 171 A HA -0.058 4.262 4.320 0.000 0.000 0.217 171 A C 2.323 179.836 177.584 -0.118 0.000 1.175 171 A CA 2.304 54.271 52.037 -0.118 0.000 0.627 171 A CB -0.931 18.008 19.000 -0.103 0.000 0.815 171 A HN 0.775 nan 8.150 nan 0.000 0.443 172 T N -5.491 108.960 114.554 -0.171 0.000 3.022 172 T HA 0.233 4.583 4.350 0.000 0.000 0.250 172 T C 0.736 175.355 174.700 -0.135 0.000 1.060 172 T CA 0.946 62.965 62.100 -0.135 0.000 1.013 172 T CB -0.030 68.757 68.868 -0.135 0.000 0.982 172 T HN 0.558 nan 8.240 nan 0.000 0.508 173 S N 0.060 115.623 115.700 -0.228 0.000 3.476 173 S HA -0.129 4.341 4.470 0.000 0.000 0.309 173 S C -0.192 174.381 174.600 -0.045 0.000 1.222 173 S CA 0.406 58.533 58.200 -0.122 0.000 0.922 173 S CB -1.893 61.344 63.200 0.062 0.000 1.023 173 S HN 0.674 nan 8.310 nan 0.000 0.591 174 L N 1.559 122.653 121.223 -0.216 0.000 2.289 174 L HA 0.750 5.090 4.340 0.000 0.000 0.285 174 L C -0.379 176.452 176.870 -0.065 0.000 1.049 174 L CA -0.361 54.427 54.840 -0.087 0.000 0.804 174 L CB 1.202 43.199 42.059 -0.103 0.000 1.195 174 L HN 0.290 nan 8.230 nan 0.000 0.428 175 L N 6.299 127.589 121.223 0.111 0.000 2.296 175 L HA 0.729 5.069 4.340 0.000 0.000 0.286 175 L C -1.097 175.800 176.870 0.045 0.000 1.023 175 L CA -0.170 54.756 54.840 0.144 0.000 0.812 175 L CB 1.663 43.871 42.059 0.248 0.000 1.223 175 L HN 0.411 nan 8.230 nan 0.000 0.421 176 V N 4.045 123.953 119.914 -0.010 0.000 2.735 176 V HA 0.964 5.084 4.120 0.000 0.000 0.310 176 V C -0.241 175.856 176.094 0.005 0.000 1.061 176 V CA -0.375 61.919 62.300 -0.009 0.000 0.913 176 V CB 1.392 33.189 31.823 -0.043 0.000 1.005 176 V HN 0.977 nan 8.190 nan 0.000 0.428 177 A N 2.820 125.655 122.820 0.025 0.000 2.475 177 A HA 0.995 5.315 4.320 0.000 0.000 0.301 177 A C -0.485 177.124 177.584 0.041 0.000 1.059 177 A CA -0.465 51.598 52.037 0.044 0.000 0.710 177 A CB 2.125 21.163 19.000 0.063 0.000 1.288 177 A HN 1.332 nan 8.150 nan 0.000 0.408 178 S N -0.748 114.979 115.700 0.044 0.000 2.649 178 S HA 0.712 5.182 4.470 0.000 0.000 0.274 178 S C -0.524 174.084 174.600 0.014 0.000 1.176 178 S CA -0.087 58.140 58.200 0.046 0.000 0.988 178 S CB 0.254 63.467 63.200 0.021 0.000 1.071 178 S HN 2.175 nan 8.310 nan 0.000 0.478 179 L N 2.048 123.293 121.223 0.036 0.000 2.344 179 L HA 1.040 5.381 4.340 0.000 0.000 0.272 179 L C -0.266 176.612 176.870 0.014 0.000 1.035 179 L CA -1.019 53.758 54.840 -0.106 0.000 0.807 179 L CB 0.909 42.759 42.059 -0.348 0.000 1.237 179 L HN 0.869 nan 8.230 nan 0.000 0.442 180 V N 1.263 121.122 119.914 -0.091 0.000 2.711 180 V HA 0.387 4.507 4.120 0.000 0.000 0.304 180 V C -0.925 175.145 176.094 -0.041 0.000 1.097 180 V CA -0.593 61.708 62.300 0.002 0.000 0.906 180 V CB 1.426 33.249 31.823 0.001 0.000 1.015 180 V HN 1.015 nan 8.190 nan 0.000 0.427 181 H N 5.922 125.093 119.070 0.168 0.000 2.685 181 H HA 0.306 4.862 4.556 0.000 0.000 0.286 181 H C -1.858 173.527 175.328 0.096 0.000 1.102 181 H CA -1.745 54.390 56.048 0.144 0.000 1.254 181 H CB 1.937 31.821 29.762 0.203 0.000 1.397 181 H HN 0.417 nan 8.280 nan 0.000 0.473 182 P HA -0.156 nan 4.420 nan 0.000 0.217 182 P C 1.338 178.699 177.300 0.102 0.000 1.151 182 P CA 0.997 64.162 63.100 0.109 0.000 0.828 182 P CB 0.364 32.109 31.700 0.076 0.000 0.788 183 S N 0.464 116.232 115.700 0.114 0.000 2.392 183 S HA -0.181 4.289 4.470 0.000 0.000 0.232 183 S C 1.467 176.106 174.600 0.064 0.000 1.041 183 S CA 1.230 59.475 58.200 0.075 0.000 1.026 183 S CB -0.845 62.392 63.200 0.062 0.000 0.845 183 S HN 0.250 nan 8.310 nan 0.000 0.465 184 R N 0.360 120.916 120.500 0.093 0.000 2.577 184 R HA 0.329 4.669 4.340 0.000 0.000 0.344 184 R C -0.376 175.977 176.300 0.089 0.000 1.037 184 R CA -0.268 55.879 56.100 0.078 0.000 1.102 184 R CB 0.038 30.379 30.300 0.068 0.000 1.313 184 R HN 0.322 nan 8.270 nan 0.000 0.561 185 R N 1.328 121.882 120.500 0.089 0.000 3.484 185 R HA -0.159 4.181 4.340 0.000 0.000 0.260 185 R C -0.138 176.195 176.300 0.054 0.000 1.053 185 R CA 1.315 57.453 56.100 0.063 0.000 0.703 185 R CB -2.215 28.106 30.300 0.035 0.000 1.089 185 R HN 0.425 nan 8.270 nan 0.000 0.459 186 T N -2.215 112.405 114.554 0.110 0.000 2.907 186 T HA 0.646 4.996 4.350 0.000 0.000 0.284 186 T C 0.232 174.912 174.700 -0.033 0.000 1.004 186 T CA -0.226 61.909 62.100 0.059 0.000 1.063 186 T CB 2.226 71.262 68.868 0.280 0.000 0.992 186 T HN 0.260 nan 8.240 nan 0.000 0.483 187 S N 0.975 116.441 115.700 -0.389 0.000 2.546 187 S HA 0.748 5.218 4.470 0.000 0.000 0.274 187 S C -1.893 172.277 174.600 -0.718 0.000 1.121 187 S CA -1.006 57.000 58.200 -0.323 0.000 0.887 187 S CB 0.945 64.056 63.200 -0.148 0.000 1.094 187 S HN 0.801 nan 8.310 nan 0.000 0.474 188 Y N 0.272 120.606 120.300 0.058 0.000 2.544 188 Y HA 0.759 5.309 4.550 0.000 0.000 0.342 188 Y C -0.812 175.105 175.900 0.028 0.000 1.062 188 Y CA -1.278 56.861 58.100 0.064 0.000 1.023 188 Y CB 1.256 39.780 38.460 0.107 0.000 1.308 188 Y HN 0.840 nan 8.280 nan 0.000 0.457 189 I N 0.113 120.786 120.570 0.171 0.000 3.095 189 I HA 0.932 5.102 4.170 0.000 0.000 0.310 189 I C -1.094 175.075 176.117 0.087 0.000 1.196 189 I CA -1.549 59.808 61.300 0.095 0.000 0.985 189 I CB 1.979 40.008 38.000 0.048 0.000 1.250 189 I HN 0.282 nan 8.210 nan 0.000 0.446 190 V N 0.326 120.273 119.914 0.055 0.000 2.851 190 V HA 0.876 4.996 4.120 0.000 0.000 0.307 190 V C -0.559 175.557 176.094 0.036 0.000 1.129 190 V CA -0.568 61.761 62.300 0.048 0.000 0.932 190 V CB 1.327 33.173 31.823 0.038 0.000 1.024 190 V HN 0.970 nan 8.190 nan 0.000 0.426 191 S N 1.890 117.611 115.700 0.035 0.000 2.599 191 S HA 0.983 5.453 4.470 0.000 0.000 0.287 191 S C -1.012 173.611 174.600 0.038 0.000 1.105 191 S CA -0.732 57.485 58.200 0.028 0.000 0.899 191 S CB 2.739 65.947 63.200 0.013 0.000 1.100 191 S HN 0.923 nan 8.310 nan 0.000 0.482 192 E N 0.367 120.594 120.200 0.045 0.000 2.649 192 E HA 0.245 4.595 4.350 0.000 0.000 0.308 192 E C -1.435 175.212 176.600 0.077 0.000 1.017 192 E CA -0.270 56.164 56.400 0.057 0.000 0.848 192 E CB 1.239 30.979 29.700 0.066 0.000 1.240 192 E HN 0.621 nan 8.360 nan 0.000 0.421 193 R N 1.396 121.935 120.500 0.066 0.000 2.643 193 R HA 0.529 4.869 4.340 0.000 0.000 0.270 193 R C -0.611 175.763 176.300 0.124 0.000 1.061 193 R CA -0.151 56.000 56.100 0.084 0.000 1.107 193 R CB 0.719 31.050 30.300 0.053 0.000 0.999 193 R HN 0.270 nan 8.270 nan 0.000 0.460 194 V N 2.728 122.754 119.914 0.187 0.000 2.653 194 V HA 0.002 4.122 4.120 0.000 0.000 0.298 194 V C -0.809 175.393 176.094 0.181 0.000 1.097 194 V CA -0.864 61.539 62.300 0.172 0.000 0.908 194 V CB 1.818 33.742 31.823 0.167 0.000 1.024 194 V HN 0.679 nan 8.190 nan 0.000 0.435 195 D N 4.080 124.551 120.400 0.119 0.000 2.551 195 D HA 0.204 4.844 4.640 0.000 0.000 0.223 195 D C 1.205 177.544 176.300 0.065 0.000 1.144 195 D CA 0.140 54.196 54.000 0.093 0.000 1.025 195 D CB 0.430 41.263 40.800 0.056 0.000 1.085 195 D HN 0.552 nan 8.370 nan 0.000 0.506 196 I N 1.372 121.983 120.570 0.068 0.000 2.300 196 I HA -0.359 3.811 4.170 0.000 0.000 0.252 196 I C 1.949 178.065 176.117 -0.001 0.000 1.119 196 I CA 1.576 62.888 61.300 0.020 0.000 1.384 196 I CB 0.073 38.044 38.000 -0.048 0.000 1.062 196 I HN 0.422 nan 8.210 nan 0.000 0.426 197 T N -2.539 111.927 114.554 -0.147 0.000 2.962 197 T HA -0.122 4.228 4.350 0.000 0.000 0.270 197 T C 1.534 176.128 174.700 -0.177 0.000 1.088 197 T CA 1.145 62.977 62.100 -0.446 0.000 1.127 197 T CB -0.406 68.148 68.868 -0.524 0.000 0.883 197 T HN 0.442 nan 8.240 nan 0.000 0.493 198 N N 0.348 119.022 118.700 -0.043 0.000 2.388 198 N HA 0.009 4.749 4.740 0.000 0.000 0.176 198 N C 1.422 176.981 175.510 0.082 0.000 1.062 198 N CA 0.466 53.533 53.050 0.028 0.000 0.895 198 N CB 0.305 38.819 38.487 0.045 0.000 1.018 198 N HN 0.411 nan 8.380 nan 0.000 0.456 199 E N 0.446 120.697 120.200 0.084 0.000 2.385 199 E HA 0.177 4.527 4.350 0.000 0.000 0.194 199 E C 0.592 177.236 176.600 0.074 0.000 1.013 199 E CA 0.339 56.789 56.400 0.085 0.000 0.866 199 E CB 0.904 30.656 29.700 0.086 0.000 0.832 199 E HN 0.302 nan 8.360 nan 0.000 0.500 200 L N 0.165 121.458 121.223 0.118 0.000 2.403 200 L HA 0.423 4.763 4.340 0.000 0.000 0.253 200 L C -2.611 174.390 176.870 0.218 0.000 1.045 200 L CA -2.447 52.470 54.840 0.128 0.000 0.845 200 L CB 2.337 44.460 42.059 0.107 0.000 1.447 200 L HN -0.259 nan 8.230 nan 0.000 0.411 201 P HA 0.157 nan 4.420 nan 0.000 0.276 201 P C 0.044 177.217 177.300 -0.213 0.000 1.261 201 P CA -0.386 62.745 63.100 0.051 0.000 0.800 201 P CB 0.796 32.498 31.700 0.003 0.000 1.066 202 E N -0.527 119.446 120.200 -0.378 0.000 2.110 202 E HA -0.148 4.202 4.350 0.000 0.000 0.193 202 E C -0.258 175.919 176.600 -0.705 0.000 0.988 202 E CA 1.288 57.141 56.400 -0.912 0.000 0.804 202 E CB -0.028 29.410 29.700 -0.436 0.000 0.745 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 Y N -0.573 119.556 120.300 -0.286 0.000 2.350 203 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 203 Y C -0.008 175.786 175.900 -0.177 0.000 0.961 203 Y CA -1.020 56.958 58.100 -0.203 0.000 1.100 203 Y CB 1.761 40.129 38.460 -0.154 0.000 1.179 203 Y HN -0.227 nan 8.280 nan 0.000 0.454 204 V N -1.253 118.640 119.914 -0.034 0.000 3.156 204 V HA 0.788 4.908 4.120 0.000 0.000 0.311 204 V C -0.598 175.429 176.094 -0.113 0.000 1.208 204 V CA -0.989 61.253 62.300 -0.097 0.000 1.063 204 V CB 2.018 33.759 31.823 -0.136 0.000 1.098 204 V HN 0.572 nan 8.190 nan 0.000 0.452 205 S N 1.726 117.323 115.700 -0.173 0.000 2.473 205 S HA 0.761 5.231 4.470 0.000 0.000 0.307 205 S C -0.337 174.221 174.600 -0.070 0.000 1.094 205 S CA -0.560 57.544 58.200 -0.159 0.000 1.070 205 S CB 1.055 64.032 63.200 -0.372 0.000 1.019 205 S HN 0.943 nan 8.310 nan 0.000 0.480 206 I N 0.271 120.884 120.570 0.071 0.000 2.498 206 I HA 1.026 5.196 4.170 0.000 0.000 0.301 206 I C 0.431 176.723 176.117 0.291 0.000 0.984 206 I CA -0.572 60.748 61.300 0.034 0.000 1.204 206 I CB 1.431 39.406 38.000 -0.042 0.000 1.362 206 I HN 0.746 nan 8.210 nan 0.000 0.471 207 G N 3.686 112.307 108.800 -0.298 0.000 2.360 207 G HA2 0.415 4.375 3.960 0.000 0.000 0.276 207 G HA3 0.415 4.375 3.960 0.000 0.000 0.276 207 G C -1.790 172.311 174.900 -1.333 0.000 1.256 207 G CA -0.834 43.812 45.100 -0.758 0.000 0.890 207 G HN 0.583 nan 8.290 nan 0.000 0.486 208 F N -0.103 119.387 119.950 -0.766 0.000 2.598 208 F HA 0.873 5.401 4.527 0.000 0.000 0.327 208 F C 0.520 175.986 175.800 -0.555 0.000 1.057 208 F CA -0.866 56.791 58.000 -0.571 0.000 0.957 208 F CB 2.594 41.254 39.000 -0.567 0.000 1.278 208 F HN 0.544 nan 8.300 nan 0.000 0.484 209 S N 0.676 116.292 115.700 -0.140 0.000 2.566 209 S HA 0.853 5.323 4.470 0.000 0.000 0.273 209 S C -1.603 172.929 174.600 -0.113 0.000 1.157 209 S CA -0.317 57.792 58.200 -0.150 0.000 0.938 209 S CB 1.149 64.272 63.200 -0.129 0.000 1.087 209 S HN 1.095 nan 8.310 nan 0.000 0.474 210 A N 2.734 125.447 122.820 -0.177 0.000 2.549 210 A HA 0.924 5.244 4.320 0.000 0.000 0.297 210 A C -0.274 177.130 177.584 -0.301 0.000 1.061 210 A CA -0.535 51.306 52.037 -0.327 0.000 0.690 210 A CB 1.612 20.264 19.000 -0.579 0.000 1.287 210 A HN 1.126 nan 8.150 nan 0.000 0.402 211 T N -1.245 113.131 114.554 -0.296 0.000 2.864 211 T HA 0.907 5.257 4.350 0.000 0.000 0.289 211 T C -0.058 174.613 174.700 -0.047 0.000 1.082 211 T CA -0.081 61.948 62.100 -0.118 0.000 1.009 211 T CB 1.530 70.394 68.868 -0.005 0.000 1.234 211 T HN 1.472 nan 8.240 nan 0.000 0.526 212 T N -1.977 112.607 114.554 0.051 0.000 2.887 212 T HA 0.786 5.136 4.350 0.000 0.000 0.292 212 T C 0.665 175.429 174.700 0.107 0.000 1.087 212 T CA -0.611 61.564 62.100 0.124 0.000 1.009 212 T CB 1.184 70.133 68.868 0.136 0.000 1.203 212 T HN 1.036 nan 8.240 nan 0.000 0.518 213 G N -0.631 108.249 108.800 0.133 0.000 2.653 213 G HA2 0.477 4.437 3.960 0.000 0.000 0.265 213 G HA3 0.477 4.437 3.960 0.000 0.000 0.265 213 G C 0.383 175.353 174.900 0.116 0.000 1.237 213 G CA -0.787 44.388 45.100 0.124 0.000 0.946 213 G HN 0.759 nan 8.290 nan 0.000 0.522 214 L N -0.151 121.137 121.223 0.108 0.000 2.349 214 L HA 0.188 4.528 4.340 0.000 0.000 0.200 214 L C 1.875 178.807 176.870 0.104 0.000 1.064 214 L CA 0.407 55.302 54.840 0.092 0.000 0.821 214 L CB -0.695 41.409 42.059 0.075 0.000 1.027 214 L HN 0.532 nan 8.230 nan 0.000 0.476 219 T N -1.431 113.207 114.554 0.139 0.000 2.739 219 T HA 0.893 5.243 4.350 0.000 0.000 0.303 219 T C -0.949 173.788 174.700 0.061 0.000 1.389 219 T CA -0.918 61.251 62.100 0.115 0.000 1.001 219 T CB 3.427 72.342 68.868 0.078 0.000 1.436 219 T HN 0.419 nan 8.240 nan 0.000 0.500 220 E N -0.634 119.587 120.200 0.035 0.000 2.442 220 E HA 0.563 4.914 4.350 0.000 0.000 0.278 220 E C -1.294 175.194 176.600 -0.187 0.000 1.082 220 E CA -1.233 55.112 56.400 -0.091 0.000 0.861 220 E CB 0.985 30.599 29.700 -0.144 0.000 1.462 220 E HN 0.856 nan 8.360 nan 0.000 0.458 221 T N -1.323 113.065 114.554 -0.277 0.000 2.928 221 T HA 0.466 4.816 4.350 0.000 0.000 0.284 221 T C -0.441 173.945 174.700 -0.522 0.000 1.008 221 T CA -0.692 61.260 62.100 -0.247 0.000 1.057 221 T CB 0.860 69.648 68.868 -0.133 0.000 1.018 221 T HN 0.480 nan 8.240 nan 0.000 0.493 222 H N 1.831 120.867 119.070 -0.057 0.000 3.036 222 H HA 0.334 4.890 4.556 0.000 0.000 0.295 222 H C -1.168 174.060 175.328 -0.167 0.000 1.124 222 H CA -0.648 55.346 56.048 -0.090 0.000 1.507 222 H CB 0.859 30.573 29.762 -0.079 0.000 1.591 222 H HN 0.713 nan 8.280 nan 0.000 0.510 223 D N 3.175 123.502 120.400 -0.121 0.000 2.492 223 D HA 0.217 4.857 4.640 0.000 0.000 0.248 223 D C 0.177 176.312 176.300 -0.274 0.000 1.101 223 D CA -0.592 53.285 54.000 -0.205 0.000 0.840 223 D CB 3.438 44.147 40.800 -0.152 0.000 1.209 223 D HN 0.122 nan 8.370 nan 0.000 0.524 224 V N 2.626 122.254 119.914 -0.478 0.000 2.509 224 V HA 0.091 4.211 4.120 0.000 0.000 0.284 224 V C 0.938 176.805 176.094 -0.378 0.000 1.047 224 V CA -0.500 61.470 62.300 -0.551 0.000 0.952 224 V CB 1.695 32.878 31.823 -1.066 0.000 0.988 224 V HN 0.435 nan 8.190 nan 0.000 0.469 225 L N 3.211 124.411 121.223 -0.039 0.000 2.388 225 L HA 0.276 4.616 4.340 0.000 0.000 0.209 225 L C 0.992 178.178 176.870 0.527 0.000 1.061 225 L CA 1.030 55.974 54.840 0.173 0.000 0.834 225 L CB -0.026 42.106 42.059 0.122 0.000 1.029 225 L HN 0.917 nan 8.230 nan 0.000 0.473 226 S N -2.802 113.227 115.700 0.548 0.000 2.550 226 S HA 0.559 5.029 4.470 0.000 0.000 0.270 226 S C -1.907 173.150 174.600 0.761 0.000 1.145 226 S CA -0.691 57.840 58.200 0.552 0.000 0.852 226 S CB 2.134 65.531 63.200 0.329 0.000 1.119 226 S HN 0.084 nan 8.310 nan 0.000 0.465 227 W N 1.469 123.069 121.300 0.501 0.000 3.211 227 W HA 0.750 5.410 4.660 0.000 0.000 0.335 227 W C -1.411 175.492 176.519 0.639 0.000 1.113 227 W CA -0.474 57.281 57.345 0.684 0.000 1.235 227 W CB 1.838 31.838 29.460 0.900 0.000 1.365 227 W HN 0.818 nan 8.180 nan 0.000 0.476 228 S N 5.025 121.096 115.700 0.619 0.000 2.536 228 S HA 0.828 5.298 4.470 0.000 0.000 0.287 228 S C -1.866 172.765 174.600 0.051 0.000 1.101 228 S CA -0.398 57.926 58.200 0.207 0.000 0.950 228 S CB 1.275 64.575 63.200 0.167 0.000 1.056 228 S HN 0.310 nan 8.310 nan 0.000 0.481 229 F N 1.699 121.272 119.950 -0.628 0.000 2.631 229 F HA 0.777 5.304 4.527 0.000 0.000 0.308 229 F C -1.381 174.167 175.800 -0.420 0.000 1.097 229 F CA -0.239 57.374 58.000 -0.644 0.000 0.952 229 F CB 1.484 39.684 39.000 -1.333 0.000 1.307 229 F HN 0.708 nan 8.300 nan 0.000 0.450 230 A N 2.888 124.982 122.820 -1.210 0.000 2.513 230 A HA 0.659 4.979 4.320 0.000 0.000 0.296 230 A C -1.545 175.626 177.584 -0.689 0.000 1.052 230 A CA -0.051 51.619 52.037 -0.613 0.000 0.714 230 A CB 1.363 20.276 19.000 -0.146 0.000 1.279 230 A HN 1.317 nan 8.150 nan 0.000 0.397 231 S N 1.820 117.413 115.700 -0.177 0.000 2.548 231 S HA 0.805 5.275 4.470 0.000 0.000 0.286 231 S C -1.035 173.617 174.600 0.088 0.000 1.098 231 S CA -0.571 57.671 58.200 0.070 0.000 0.930 231 S CB 1.894 65.276 63.200 0.303 0.000 1.070 231 S HN 0.863 nan 8.310 nan 0.000 0.480 232 K N 3.176 123.641 120.400 0.107 0.000 2.640 232 K HA 0.408 4.728 4.320 0.000 0.000 0.245 232 K C -1.995 174.661 176.600 0.093 0.000 0.962 232 K CA -0.680 55.653 56.287 0.076 0.000 0.896 232 K CB 1.201 33.723 32.500 0.037 0.000 1.147 232 K HN 0.646 nan 8.250 nan 0.000 0.445 233 L N 6.670 127.944 121.223 0.085 0.000 2.282 233 L HA 0.550 4.890 4.340 0.000 0.000 0.288 233 L C -2.411 174.494 176.870 0.058 0.000 1.033 233 L CA -1.849 53.039 54.840 0.080 0.000 0.807 233 L CB 0.991 43.088 42.059 0.064 0.000 1.209 233 L HN 0.509 nan 8.230 nan 0.000 0.423 234 P HA 0.349 nan 4.420 nan 0.000 0.293 234 P C -0.896 176.429 177.300 0.041 0.000 1.304 234 P CA -0.208 62.917 63.100 0.042 0.000 0.767 234 P CB 1.117 32.839 31.700 0.037 0.000 1.247 235 D N -2.196 118.225 120.400 0.033 0.000 2.431 235 D HA 0.031 4.671 4.640 0.000 0.000 0.227 235 D C 0.003 176.322 176.300 0.031 0.000 1.030 235 D CA 0.494 54.513 54.000 0.032 0.000 0.897 235 D CB -0.029 40.787 40.800 0.027 0.000 1.058 235 D HN 0.411 nan 8.370 nan 0.000 0.500 236 D N 0.639 121.056 120.400 0.027 0.000 2.332 236 D HA 0.100 4.740 4.640 0.000 0.000 0.252 236 D C 0.794 177.110 176.300 0.028 0.000 1.050 236 D CA -0.287 53.727 54.000 0.024 0.000 0.970 236 D CB 1.632 42.442 40.800 0.017 0.000 1.141 236 D HN -0.040 nan 8.370 nan 0.000 0.485 237 S N -0.154 115.561 115.700 0.025 0.000 2.440 237 S HA -0.135 4.335 4.470 0.000 0.000 0.240 237 S C 1.093 175.706 174.600 0.022 0.000 1.014 237 S CA 0.599 58.815 58.200 0.026 0.000 0.980 237 S CB -0.725 62.487 63.200 0.019 0.000 0.775 237 S HN 0.541 nan 8.310 nan 0.000 0.499 238 T N 4.223 118.787 114.554 0.016 0.000 2.708 238 T HA 0.181 4.531 4.350 0.000 0.000 0.271 238 T C 0.487 175.192 174.700 0.009 0.000 0.985 238 T CA 0.432 62.537 62.100 0.008 0.000 1.229 238 T CB -0.275 68.597 68.868 0.006 0.000 0.934 238 T HN 0.576 nan 8.240 nan 0.000 0.522 239 T N 0.457 115.011 114.554 0.001 0.000 2.845 239 T HA 0.651 5.001 4.350 0.000 0.000 0.288 239 T C -0.024 174.664 174.700 -0.020 0.000 0.980 239 T CA -0.969 61.128 62.100 -0.004 0.000 1.071 239 T CB 1.312 70.172 68.868 -0.015 0.000 0.941 239 T HN 0.627 nan 8.240 nan 0.000 0.487 240 E N 2.313 122.501 120.200 -0.019 0.000 2.267 240 E HA 0.572 4.922 4.350 0.000 0.000 0.248 240 E C -3.050 173.523 176.600 -0.045 0.000 0.899 240 E CA -2.387 53.995 56.400 -0.030 0.000 0.764 240 E CB 0.413 30.103 29.700 -0.016 0.000 1.227 240 E HN 0.655 nan 8.360 nan 0.000 0.421 241 P HA 0.070 nan 4.420 nan 0.000 0.269 241 P C 0.364 177.615 177.300 -0.082 0.000 1.211 241 P CA -0.377 62.661 63.100 -0.104 0.000 0.781 241 P CB 0.672 32.300 31.700 -0.120 0.000 0.877 242 L N 0.896 122.057 121.223 -0.103 0.000 2.540 242 L HA 0.183 4.523 4.340 0.000 0.000 0.215 242 L C 0.362 177.197 176.870 -0.059 0.000 1.204 242 L CA 0.037 54.830 54.840 -0.079 0.000 0.841 242 L CB 0.259 42.251 42.059 -0.113 0.000 1.420 242 L HN 0.295 nan 8.230 nan 0.000 0.519 243 D N -0.412 119.972 120.400 -0.027 0.000 2.464 243 D HA 0.285 4.925 4.640 0.000 0.000 0.243 243 D C 0.867 177.194 176.300 0.044 0.000 1.104 243 D CA -0.072 53.928 54.000 -0.001 0.000 0.883 243 D CB 0.868 41.673 40.800 0.009 0.000 1.050 243 D HN 0.269 nan 8.370 nan 0.000 0.524 244 I N 1.759 122.340 120.570 0.018 0.000 2.277 244 I HA -0.123 4.047 4.170 0.000 0.000 0.243 244 I C 2.401 178.571 176.117 0.087 0.000 1.094 244 I CA 0.447 61.791 61.300 0.073 0.000 1.393 244 I CB -0.068 37.929 38.000 -0.006 0.000 1.078 244 I HN 0.427 nan 8.210 nan 0.000 0.417 245 A N 0.018 122.856 122.820 0.031 0.000 1.929 245 A HA -0.333 3.987 4.320 0.000 0.000 0.221 245 A C 2.466 180.063 177.584 0.021 0.000 1.211 245 A CA 2.861 54.908 52.037 0.018 0.000 0.657 245 A CB -0.912 18.089 19.000 0.002 0.000 0.827 245 A HN 0.424 nan 8.150 nan 0.000 0.462 246 S N -2.818 112.898 115.700 0.028 0.000 2.371 246 S HA -0.047 4.424 4.470 0.000 0.000 0.219 246 S C 1.805 176.406 174.600 0.002 0.000 1.040 246 S CA 0.868 59.073 58.200 0.009 0.000 0.958 246 S CB -0.540 62.663 63.200 0.006 0.000 0.860 246 S HN 0.699 nan 8.310 nan 0.000 0.487 247 Y N 2.347 122.614 120.300 -0.055 0.000 2.219 247 Y HA -0.220 4.330 4.550 0.000 0.000 0.283 247 Y C 1.516 177.384 175.900 -0.054 0.000 1.191 247 Y CA 1.627 59.686 58.100 -0.068 0.000 1.199 247 Y CB -0.363 38.043 38.460 -0.089 0.000 0.972 247 Y HN 0.251 nan 8.280 nan 0.000 0.527 248 L N -1.414 119.759 121.223 -0.084 0.000 1.995 248 L HA -0.157 4.183 4.340 0.000 0.000 0.206 248 L C 2.429 179.208 176.870 -0.152 0.000 1.098 248 L CA 1.093 55.860 54.840 -0.122 0.000 0.762 248 L CB -1.079 41.011 42.059 0.051 0.000 0.900 248 L HN 0.048 nan 8.230 nan 0.000 0.441 249 V N 0.414 120.282 119.914 -0.076 0.000 2.252 249 V HA -0.414 3.706 4.120 0.000 0.000 0.255 249 V C 3.160 179.196 176.094 -0.096 0.000 1.071 249 V CA 3.020 65.281 62.300 -0.065 0.000 1.050 249 V CB -1.846 29.952 31.823 -0.042 0.000 0.654 249 V HN 0.648 nan 8.190 nan 0.000 0.448 250 R N -0.012 120.415 120.500 -0.122 0.000 2.091 250 R HA -0.200 4.140 4.340 0.000 0.000 0.238 250 R C 1.930 178.113 176.300 -0.194 0.000 1.136 250 R CA 2.351 58.368 56.100 -0.138 0.000 0.959 250 R CB -1.203 29.020 30.300 -0.130 0.000 0.856 250 R HN 0.704 nan 8.270 nan 0.000 0.437 251 N N -1.336 117.171 118.700 -0.323 0.000 2.571 251 N HA 0.065 4.805 4.740 0.000 0.000 0.195 251 N C 1.706 177.065 175.510 -0.251 0.000 1.040 251 N CA 1.342 54.160 53.050 -0.387 0.000 0.890 251 N CB 0.698 38.690 38.487 -0.826 0.000 1.233 251 N HN 0.208 nan 8.380 nan 0.000 0.435 252 V N 0.760 120.534 119.914 -0.234 0.000 2.685 252 V HA 0.224 4.344 4.120 0.000 0.000 0.244 252 V C 1.123 177.196 176.094 -0.036 0.000 1.054 252 V CA 0.588 62.840 62.300 -0.079 0.000 1.076 252 V CB -0.153 31.659 31.823 -0.019 0.000 0.725 252 V HN 0.039 nan 8.190 nan 0.000 0.467 253 L N 0.000 121.195 121.223 -0.047 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502