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 2w2k_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRPRVLLLGD PARHLDDLWS DFQQKFEVIP ANLTTHDGFK QALREKRYGD DATA SEQUENCE FEAIIKLAVE NGTESYPWNA DLISHLPSSL KVFAAAGAGF DWLDLDALNE DATA SEQUENCE RGVAFANSRG AGDTATSDLA LYLILSVFRL ASYSERAART GDPETFNRVH DATA SEQUENCE LEIGKSAHNP RGHVLGAVGL GAIQKEIARK AVHGLGMKLV YYDVAPADAE DATA SEQUENCE TEKALGAERV DSLEELARRS DCVSVSVPYM KLTHHLIDEA FFAAMKPGSR DATA SEQUENCE IVNTARGPVI SQDALIAALK SGKLLSAGLD VHEFEPQVSK ELIEMKHVTL DATA SEQUENCE TTHIGGVAIE TFHEFERLTM TNIDRFLLQG KPLLTPAGKV FAPSS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.023 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 3 R N 1.798 122.275 120.500 -0.039 0.000 2.486 3 R HA 0.319 4.658 4.340 -0.001 0.000 0.303 3 R C -2.263 174.056 176.300 0.032 0.000 0.958 3 R CA -0.675 55.391 56.100 -0.057 0.000 1.077 3 R CB -0.083 30.174 30.300 -0.072 0.000 0.921 3 R HN 0.410 nan 8.270 nan 0.000 0.406 4 P HA 0.019 nan 4.420 nan 0.000 0.269 4 P C -0.592 176.863 177.300 0.258 0.000 1.215 4 P CA 0.074 63.303 63.100 0.215 0.000 0.780 4 P CB 0.607 32.516 31.700 0.349 0.000 0.898 5 R N 0.853 121.471 120.500 0.196 0.000 2.393 5 R HA 0.574 4.913 4.340 -0.001 0.000 0.310 5 R C -1.099 175.297 176.300 0.160 0.000 0.968 5 R CA -0.891 55.314 56.100 0.175 0.000 0.867 5 R CB 1.249 31.663 30.300 0.191 0.000 1.124 5 R HN 0.206 nan 8.270 nan 0.000 0.450 6 V N 4.570 124.532 119.914 0.080 0.000 2.483 6 V HA 0.212 4.332 4.120 -0.001 0.000 0.297 6 V C -0.570 175.471 176.094 -0.088 0.000 1.027 6 V CA -0.939 61.366 62.300 0.009 0.000 0.855 6 V CB 1.739 33.555 31.823 -0.012 0.000 0.995 6 V HN 0.539 nan 8.190 nan 0.000 0.424 7 L N 5.842 126.880 121.223 -0.308 0.000 2.361 7 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 7 L C -0.413 176.292 176.870 -0.277 0.000 1.113 7 L CA 0.063 54.602 54.840 -0.501 0.000 0.849 7 L CB 1.004 42.425 42.059 -1.062 0.000 1.155 7 L HN 0.659 nan 8.230 nan 0.000 0.452 8 L N 6.616 127.734 121.223 -0.176 0.000 2.260 8 L HA 0.386 4.725 4.340 -0.001 0.000 0.289 8 L C -0.871 175.901 176.870 -0.164 0.000 1.057 8 L CA 0.111 54.900 54.840 -0.086 0.000 0.811 8 L CB 0.553 42.644 42.059 0.053 0.000 1.184 8 L HN 0.535 nan 8.230 nan 0.000 0.429 9 L N 7.437 128.553 121.223 -0.177 0.000 2.282 9 L HA 0.568 4.907 4.340 -0.001 0.000 0.287 9 L C 0.968 177.733 176.870 -0.175 0.000 1.075 9 L CA 0.256 54.976 54.840 -0.199 0.000 0.839 9 L CB -0.123 41.831 42.059 -0.175 0.000 1.219 9 L HN 0.988 nan 8.230 nan 0.000 0.434 10 G N 3.672 112.370 108.800 -0.171 0.000 2.568 10 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.222 10 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.222 10 G C -0.539 174.281 174.900 -0.133 0.000 1.321 10 G CA -0.785 44.222 45.100 -0.156 0.000 0.893 10 G HN 0.510 nan 8.290 nan 0.000 0.569 11 D N 2.905 123.218 120.400 -0.145 0.000 2.400 11 D HA 0.432 5.072 4.640 -0.001 0.000 0.238 11 D C -1.077 175.101 176.300 -0.204 0.000 1.157 11 D CA 0.027 53.940 54.000 -0.145 0.000 0.889 11 D CB 0.567 41.274 40.800 -0.155 0.000 1.199 11 D HN 0.360 nan 8.370 nan 0.000 0.436 12 P HA 0.136 nan 4.420 nan 0.000 0.275 12 P C -0.875 176.037 177.300 -0.647 0.000 1.270 12 P CA -0.505 62.357 63.100 -0.397 0.000 0.791 12 P CB 0.356 32.039 31.700 -0.028 0.000 1.089 13 A N 0.758 122.848 122.820 -1.217 0.000 2.483 13 A HA 0.103 4.422 4.320 -0.001 0.000 0.238 13 A C 1.187 178.482 177.584 -0.481 0.000 1.070 13 A CA 0.097 51.616 52.037 -0.864 0.000 0.770 13 A CB -0.319 18.070 19.000 -1.019 0.000 1.008 13 A HN 0.515 nan 8.150 nan 0.000 0.497 14 R N -0.693 119.574 120.500 -0.387 0.000 2.394 14 R HA 0.142 4.481 4.340 -0.001 0.000 0.220 14 R C 0.780 176.758 176.300 -0.537 0.000 0.887 14 R CA 0.159 55.993 56.100 -0.444 0.000 1.034 14 R CB 0.258 30.237 30.300 -0.535 0.000 1.179 14 R HN 0.899 nan 8.270 nan 0.000 0.561 15 H N -0.233 118.722 119.070 -0.192 0.000 2.426 15 H HA 0.236 4.791 4.556 -0.001 0.000 0.286 15 H C 0.408 175.558 175.328 -0.297 0.000 0.990 15 H CA 0.404 56.278 56.048 -0.292 0.000 1.237 15 H CB 0.832 30.299 29.762 -0.492 0.000 1.466 15 H HN -0.070 nan 8.280 nan 0.000 0.525 16 L N 2.993 124.158 121.223 -0.098 0.000 2.360 16 L HA 0.152 4.491 4.340 -0.001 0.000 0.265 16 L C 0.410 177.323 176.870 0.071 0.000 1.066 16 L CA -0.323 54.501 54.840 -0.028 0.000 0.929 16 L CB 1.108 43.167 42.059 0.001 0.000 1.306 16 L HN 0.068 nan 8.230 nan 0.000 0.434 17 D N 0.699 121.142 120.400 0.071 0.000 2.103 17 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 17 D C 1.104 177.499 176.300 0.157 0.000 0.978 17 D CA 1.268 55.345 54.000 0.128 0.000 0.829 17 D CB 0.465 41.315 40.800 0.083 0.000 0.981 17 D HN 0.497 nan 8.370 nan 0.000 0.464 18 D N 0.738 121.207 120.400 0.114 0.000 2.097 18 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 18 D C 2.164 178.546 176.300 0.136 0.000 0.989 18 D CA 0.337 54.400 54.000 0.106 0.000 0.827 18 D CB -0.330 40.519 40.800 0.082 0.000 0.966 18 D HN 0.089 nan 8.370 nan 0.000 0.456 19 L N 0.111 121.430 121.223 0.159 0.000 2.093 19 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 19 L C 2.040 179.089 176.870 0.299 0.000 1.085 19 L CA 1.448 56.407 54.840 0.198 0.000 0.755 19 L CB -0.522 41.640 42.059 0.172 0.000 0.904 19 L HN 0.263 nan 8.230 nan 0.000 0.435 20 W N -0.736 120.613 121.300 0.081 0.000 2.388 20 W HA -0.185 4.475 4.660 -0.001 0.000 0.294 20 W C 2.200 178.812 176.519 0.154 0.000 1.212 20 W CA 1.094 58.501 57.345 0.102 0.000 1.271 20 W CB 0.045 29.523 29.460 0.029 0.000 1.126 20 W HN 0.173 nan 8.180 nan 0.000 0.535 21 S N 0.532 116.285 115.700 0.089 0.000 2.356 21 S HA -0.273 4.196 4.470 -0.001 0.000 0.223 21 S C 1.225 175.809 174.600 -0.027 0.000 1.032 21 S CA 2.072 60.254 58.200 -0.031 0.000 1.005 21 S CB -0.726 62.490 63.200 0.027 0.000 0.867 21 S HN 0.343 nan 8.310 nan 0.000 0.449 22 D N 0.361 120.793 120.400 0.053 0.000 2.123 22 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 22 D C 1.659 177.999 176.300 0.067 0.000 0.992 22 D CA 0.954 54.988 54.000 0.056 0.000 0.833 22 D CB -0.228 40.633 40.800 0.102 0.000 0.954 22 D HN 0.315 nan 8.370 nan 0.000 0.455 23 F N 0.948 120.896 119.950 -0.004 0.000 2.134 23 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 23 F C 2.272 178.047 175.800 -0.042 0.000 1.097 23 F CA 1.418 59.458 58.000 0.067 0.000 1.264 23 F CB -0.186 38.886 39.000 0.120 0.000 1.001 23 F HN 0.013 nan 8.300 nan 0.000 0.479 24 Q N -0.656 119.054 119.800 -0.150 0.000 2.369 24 Q HA -0.165 4.174 4.340 -0.001 0.000 0.206 24 Q C 1.996 177.892 176.000 -0.173 0.000 0.963 24 Q CA 1.028 56.682 55.803 -0.248 0.000 0.894 24 Q CB -0.064 28.435 28.738 -0.399 0.000 0.965 24 Q HN 0.595 nan 8.270 nan 0.000 0.475 25 Q N 0.202 119.909 119.800 -0.154 0.000 2.123 25 Q HA -0.047 4.292 4.340 -0.001 0.000 0.196 25 Q C 1.673 177.544 176.000 -0.214 0.000 0.958 25 Q CA 0.774 56.490 55.803 -0.145 0.000 0.841 25 Q CB 0.234 28.906 28.738 -0.109 0.000 0.915 25 Q HN 0.167 nan 8.270 nan 0.000 0.455 26 K N -0.460 119.751 120.400 -0.315 0.000 2.148 26 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 26 K C -0.180 175.961 176.600 -0.765 0.000 1.050 26 K CA 0.743 56.685 56.287 -0.575 0.000 0.942 26 K CB 0.242 32.289 32.500 -0.756 0.000 0.724 26 K HN -0.034 nan 8.250 nan 0.000 0.446 27 F N 0.398 120.140 119.950 -0.346 0.000 2.563 27 F HA 0.227 4.753 4.527 -0.002 0.000 0.316 27 F C -0.102 175.570 175.800 -0.213 0.000 1.076 27 F CA -1.382 56.425 58.000 -0.322 0.000 0.921 27 F CB 1.525 40.185 39.000 -0.566 0.000 1.209 27 F HN -0.201 nan 8.300 nan 0.000 0.462 28 E N 2.352 122.603 120.200 0.085 0.000 2.070 28 E HA 0.353 4.703 4.350 -0.001 0.000 0.282 28 E C -1.313 175.325 176.600 0.064 0.000 1.104 28 E CA -0.219 56.210 56.400 0.049 0.000 0.876 28 E CB 0.705 30.437 29.700 0.054 0.000 1.055 28 E HN 0.411 nan 8.360 nan 0.000 0.401 29 V N 7.011 126.948 119.914 0.038 0.000 2.383 29 V HA 0.264 4.383 4.120 -0.001 0.000 0.275 29 V C 0.212 176.337 176.094 0.052 0.000 1.036 29 V CA -0.441 61.897 62.300 0.063 0.000 0.889 29 V CB 1.029 32.894 31.823 0.070 0.000 0.985 29 V HN 0.578 nan 8.190 nan 0.000 0.459 30 I N 7.479 128.065 120.570 0.028 0.000 2.328 30 I HA 0.366 4.535 4.170 -0.001 0.000 0.287 30 I C -2.426 173.678 176.117 -0.022 0.000 1.012 30 I CA -2.035 59.276 61.300 0.017 0.000 1.195 30 I CB 1.742 39.744 38.000 0.002 0.000 1.350 30 I HN 0.419 nan 8.210 nan 0.000 0.464 31 P HA 0.092 nan 4.420 nan 0.000 0.271 31 P C 0.473 177.771 177.300 -0.003 0.000 1.220 31 P CA -0.116 62.990 63.100 0.010 0.000 0.768 31 P CB 1.245 32.975 31.700 0.049 0.000 0.848 32 A N 3.893 126.647 122.820 -0.109 0.000 2.015 32 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 32 A C 0.736 178.397 177.584 0.129 0.000 1.163 32 A CA 0.638 52.605 52.037 -0.117 0.000 0.646 32 A CB -1.097 17.723 19.000 -0.299 0.000 0.806 32 A HN 0.637 nan 8.150 nan 0.000 0.448 33 N N -0.762 117.970 118.700 0.053 0.000 2.705 33 N HA -0.141 4.598 4.740 -0.001 0.000 0.255 33 N C -0.579 174.959 175.510 0.048 0.000 1.008 33 N CA 0.784 53.868 53.050 0.058 0.000 0.742 33 N CB -1.648 36.895 38.487 0.093 0.000 0.906 33 N HN 0.564 nan 8.380 nan 0.000 0.541 34 L N -0.083 121.127 121.223 -0.022 0.000 2.456 34 L HA 0.073 4.413 4.340 -0.001 0.000 0.272 34 L C 2.043 178.900 176.870 -0.021 0.000 1.189 34 L CA 0.544 55.356 54.840 -0.046 0.000 0.846 34 L CB 0.551 42.510 42.059 -0.167 0.000 1.111 34 L HN 0.412 nan 8.230 nan 0.000 0.475 35 T N -2.661 111.898 114.554 0.007 0.000 3.397 35 T HA 0.186 4.535 4.350 -0.001 0.000 0.233 35 T C 0.586 175.291 174.700 0.007 0.000 0.969 35 T CA 0.491 62.594 62.100 0.006 0.000 1.316 35 T CB 0.507 69.387 68.868 0.020 0.000 1.175 35 T HN 0.655 nan 8.240 nan 0.000 0.381 36 T N -1.390 113.187 114.554 0.037 0.000 2.887 36 T HA 0.424 4.774 4.350 -0.001 0.000 0.292 36 T C 0.715 175.483 174.700 0.113 0.000 1.087 36 T CA -0.533 61.605 62.100 0.063 0.000 1.009 36 T CB 1.505 70.412 68.868 0.063 0.000 1.203 36 T HN 0.370 nan 8.240 nan 0.000 0.518 37 H N 0.468 119.572 119.070 0.056 0.000 2.321 37 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 37 H C 0.943 176.329 175.328 0.098 0.000 1.087 37 H CA 2.318 58.421 56.048 0.092 0.000 1.319 37 H CB -0.104 29.708 29.762 0.083 0.000 1.379 37 H HN 0.657 nan 8.280 nan 0.000 0.501 38 D N -0.186 120.255 120.400 0.068 0.000 2.144 38 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 38 D C 2.324 178.598 176.300 -0.043 0.000 0.978 38 D CA 1.136 55.129 54.000 -0.012 0.000 0.833 38 D CB -0.766 40.068 40.800 0.056 0.000 0.961 38 D HN 0.573 nan 8.370 nan 0.000 0.470 39 G N 0.012 108.819 108.800 0.013 0.000 2.422 39 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 39 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 39 G C 1.455 176.389 174.900 0.056 0.000 1.146 39 G CA 0.232 45.346 45.100 0.022 0.000 0.769 39 G HN 0.216 nan 8.290 nan 0.000 0.547 40 F N 1.525 121.418 119.950 -0.094 0.000 2.146 40 F HA 0.079 4.606 4.527 -0.001 0.000 0.298 40 F C 2.517 178.242 175.800 -0.125 0.000 1.096 40 F CA 1.689 59.644 58.000 -0.075 0.000 1.275 40 F CB -0.272 38.667 39.000 -0.102 0.000 1.008 40 F HN 0.132 nan 8.300 nan 0.000 0.480 41 K N -0.158 120.053 120.400 -0.315 0.000 2.074 41 K HA -0.307 4.012 4.320 -0.001 0.000 0.209 41 K C 2.233 178.608 176.600 -0.375 0.000 1.048 41 K CA 1.916 57.956 56.287 -0.412 0.000 0.926 41 K CB -0.308 31.982 32.500 -0.349 0.000 0.713 41 K HN 0.294 nan 8.250 nan 0.000 0.444 42 Q N 0.276 119.926 119.800 -0.251 0.000 2.119 42 Q HA -0.025 4.314 4.340 -0.001 0.000 0.201 42 Q C 1.709 177.589 176.000 -0.199 0.000 0.972 42 Q CA 1.738 57.413 55.803 -0.214 0.000 0.847 42 Q CB -0.261 28.395 28.738 -0.137 0.000 0.903 42 Q HN 0.403 nan 8.270 nan 0.000 0.433 43 A N 0.249 122.963 122.820 -0.176 0.000 1.902 43 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 43 A C 2.086 179.546 177.584 -0.207 0.000 1.181 43 A CA 1.455 53.370 52.037 -0.202 0.000 0.623 43 A CB -0.804 18.105 19.000 -0.152 0.000 0.818 43 A HN 0.453 nan 8.150 nan 0.000 0.443 44 L N -1.113 119.977 121.223 -0.221 0.000 2.017 44 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 44 L C 2.876 179.675 176.870 -0.119 0.000 1.073 44 L CA 1.708 56.462 54.840 -0.143 0.000 0.745 44 L CB -0.542 41.364 42.059 -0.254 0.000 0.894 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 R N 0.155 120.524 120.500 -0.218 0.000 2.105 45 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 45 R C 1.776 178.011 176.300 -0.109 0.000 1.135 45 R CA 1.368 57.358 56.100 -0.183 0.000 0.967 45 R CB -0.238 29.879 30.300 -0.305 0.000 0.861 45 R HN 0.473 nan 8.270 nan 0.000 0.442 46 E N 0.537 120.663 120.200 -0.123 0.000 2.489 46 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 46 E C -0.319 176.233 176.600 -0.081 0.000 1.057 46 E CA -0.047 56.294 56.400 -0.097 0.000 0.866 46 E CB 0.262 29.895 29.700 -0.111 0.000 0.916 46 E HN 0.149 nan 8.360 nan 0.000 0.500 47 K N 0.199 120.561 120.400 -0.064 0.000 3.071 47 K HA -0.298 4.021 4.320 -0.001 0.000 0.265 47 K C 0.960 177.530 176.600 -0.050 0.000 1.060 47 K CA 0.425 56.698 56.287 -0.022 0.000 0.767 47 K CB -1.136 31.358 32.500 -0.009 0.000 1.241 47 K HN 0.154 nan 8.250 nan 0.000 0.486 48 R N 0.368 120.765 120.500 -0.171 0.000 2.105 48 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 48 R C 1.151 177.296 176.300 -0.258 0.000 1.135 48 R CA 1.863 57.780 56.100 -0.305 0.000 0.967 48 R CB -0.055 29.909 30.300 -0.560 0.000 0.861 48 R HN 0.463 nan 8.270 nan 0.000 0.442 49 Y N -0.483 119.884 120.300 0.112 0.000 2.466 49 Y HA 0.301 4.850 4.550 -0.002 0.000 0.272 49 Y C 1.264 177.282 175.900 0.196 0.000 1.169 49 Y CA 0.371 58.563 58.100 0.154 0.000 1.285 49 Y CB 0.150 38.722 38.460 0.186 0.000 1.078 49 Y HN 0.330 nan 8.280 nan 0.000 0.523 50 G N 0.452 109.403 108.800 0.251 0.000 2.750 50 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.228 50 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.228 50 G C -1.138 173.883 174.900 0.200 0.000 1.367 50 G CA -0.638 44.571 45.100 0.181 0.000 0.871 50 G HN 0.138 nan 8.290 nan 0.000 0.560 51 D N 0.741 121.199 120.400 0.095 0.000 2.383 51 D HA 0.543 5.183 4.640 -0.001 0.000 0.252 51 D C 0.509 176.867 176.300 0.096 0.000 1.166 51 D CA 0.663 54.658 54.000 -0.008 0.000 0.879 51 D CB 0.246 41.036 40.800 -0.017 0.000 1.164 51 D HN 0.570 nan 8.370 nan 0.000 0.462 52 F N -0.578 119.412 119.950 0.067 0.000 2.579 52 F HA 0.600 5.126 4.527 -0.001 0.000 0.324 52 F C 0.847 176.677 175.800 0.050 0.000 1.058 52 F CA -1.002 57.033 58.000 0.058 0.000 0.944 52 F CB 1.243 40.274 39.000 0.051 0.000 1.245 52 F HN -0.017 nan 8.300 nan 0.000 0.477 53 E N 0.933 121.278 120.200 0.242 0.000 2.473 53 E HA 0.514 4.863 4.350 -0.001 0.000 0.204 53 E C -0.213 176.501 176.600 0.191 0.000 0.994 53 E CA 0.237 56.729 56.400 0.152 0.000 0.945 53 E CB 1.145 30.923 29.700 0.131 0.000 0.990 53 E HN 0.775 nan 8.360 nan 0.000 0.493 54 A N 0.261 123.228 122.820 0.245 0.000 2.587 54 A HA 0.740 5.060 4.320 -0.001 0.000 0.293 54 A C -1.399 176.260 177.584 0.125 0.000 1.087 54 A CA -0.681 51.455 52.037 0.165 0.000 0.692 54 A CB 1.127 20.157 19.000 0.050 0.000 1.291 54 A HN 0.074 nan 8.150 nan 0.000 0.407 55 I N 1.120 121.693 120.570 0.004 0.000 2.509 55 I HA 0.547 4.716 4.170 -0.001 0.000 0.293 55 I C -0.693 175.354 176.117 -0.117 0.000 1.020 55 I CA -0.409 60.754 61.300 -0.228 0.000 1.088 55 I CB 1.975 39.551 38.000 -0.705 0.000 1.267 55 I HN 0.649 nan 8.210 nan 0.000 0.430 56 I N 5.572 126.086 120.570 -0.094 0.000 2.569 56 I HA 0.449 4.618 4.170 -0.001 0.000 0.296 56 I C -0.956 175.143 176.117 -0.030 0.000 1.028 56 I CA -0.575 60.719 61.300 -0.009 0.000 1.082 56 I CB 1.653 39.641 38.000 -0.020 0.000 1.264 56 I HN 0.570 nan 8.210 nan 0.000 0.429 57 K N 7.329 127.742 120.400 0.022 0.000 2.656 57 K HA 0.373 4.692 4.320 -0.001 0.000 0.241 57 K C -0.521 176.030 176.600 -0.082 0.000 0.967 57 K CA -0.478 55.801 56.287 -0.013 0.000 0.946 57 K CB 1.228 33.802 32.500 0.124 0.000 1.164 57 K HN 0.708 nan 8.250 nan 0.000 0.459 58 L N 2.082 123.217 121.223 -0.147 0.000 2.509 58 L HA 0.287 4.626 4.340 -0.001 0.000 0.222 58 L C 0.528 177.337 176.870 -0.103 0.000 1.123 58 L CA 0.160 54.900 54.840 -0.166 0.000 0.856 58 L CB 0.492 42.375 42.059 -0.293 0.000 0.985 58 L HN 0.582 nan 8.230 nan 0.000 0.456 59 A N -1.596 121.154 122.820 -0.117 0.000 2.606 59 A HA 0.463 4.782 4.320 -0.001 0.000 0.293 59 A C 0.597 178.112 177.584 -0.114 0.000 1.082 59 A CA -0.527 51.458 52.037 -0.087 0.000 0.685 59 A CB 1.044 19.983 19.000 -0.101 0.000 1.284 59 A HN -0.218 nan 8.150 nan 0.000 0.408 60 V N 1.315 121.179 119.914 -0.085 0.000 2.332 60 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 60 V C 2.369 178.431 176.094 -0.054 0.000 1.055 60 V CA 2.567 64.843 62.300 -0.040 0.000 1.038 60 V CB -0.698 31.143 31.823 0.031 0.000 0.651 60 V HN 0.978 nan 8.190 nan 0.000 0.450 61 E N 0.034 120.184 120.200 -0.083 0.000 2.489 61 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 61 E C 0.062 176.560 176.600 -0.171 0.000 1.057 61 E CA -0.078 56.255 56.400 -0.111 0.000 0.866 61 E CB -0.335 29.305 29.700 -0.099 0.000 0.916 61 E HN 0.527 nan 8.360 nan 0.000 0.500 62 N N 1.016 119.608 118.700 -0.181 0.000 2.499 62 N HA 0.308 5.047 4.740 -0.001 0.000 0.281 62 N C 0.630 175.980 175.510 -0.266 0.000 1.098 62 N CA 0.960 53.888 53.050 -0.203 0.000 0.979 62 N CB 1.294 39.673 38.487 -0.179 0.000 1.121 62 N HN 0.237 nan 8.380 nan 0.000 0.466 63 G N 0.478 109.110 108.800 -0.279 0.000 2.147 63 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.244 63 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.244 63 G C 0.961 175.555 174.900 -0.509 0.000 1.005 63 G CA 0.921 45.833 45.100 -0.313 0.000 0.713 63 G HN 0.694 nan 8.290 nan 0.000 0.515 64 T N -2.338 111.815 114.554 -0.669 0.000 3.007 64 T HA 0.040 4.389 4.350 -0.001 0.000 0.270 64 T C 1.718 176.001 174.700 -0.695 0.000 1.107 64 T CA 1.648 63.042 62.100 -1.178 0.000 1.118 64 T CB -0.072 68.324 68.868 -0.787 0.000 0.889 64 T HN 0.412 nan 8.240 nan 0.000 0.506 65 E N 2.153 122.135 120.200 -0.364 0.000 2.267 65 E HA -0.085 4.265 4.350 -0.001 0.000 0.197 65 E C 2.367 178.923 176.600 -0.073 0.000 0.998 65 E CA 1.301 57.597 56.400 -0.173 0.000 0.830 65 E CB -0.308 29.311 29.700 -0.134 0.000 0.751 65 E HN 0.831 nan 8.360 nan 0.000 0.491 66 S N -0.678 114.960 115.700 -0.103 0.000 2.527 66 S HA -0.029 4.440 4.470 -0.001 0.000 0.222 66 S C 0.553 175.393 174.600 0.401 0.000 0.985 66 S CA -0.306 57.926 58.200 0.054 0.000 0.921 66 S CB -0.307 62.839 63.200 -0.091 0.000 0.772 66 S HN 0.211 nan 8.310 nan 0.000 0.529 67 Y N 3.313 123.733 120.300 0.200 0.000 2.397 67 Y HA 0.298 4.847 4.550 -0.002 0.000 0.335 67 Y C -1.962 173.965 175.900 0.046 0.000 1.213 67 Y CA -2.440 55.803 58.100 0.239 0.000 1.391 67 Y CB 0.369 38.934 38.460 0.176 0.000 1.293 67 Y HN 0.218 nan 8.280 nan 0.000 0.557 68 P HA 0.023 nan 4.420 nan 0.000 0.284 68 P C -1.317 176.214 177.300 0.384 0.000 1.258 68 P CA -0.704 62.563 63.100 0.279 0.000 0.824 68 P CB 0.862 32.633 31.700 0.118 0.000 1.038 69 W N 2.972 124.484 121.300 0.353 0.000 1.606 69 W HA 0.103 4.762 4.660 -0.002 0.000 0.455 69 W C 0.805 177.453 176.519 0.214 0.000 0.711 69 W CA -0.022 57.541 57.345 0.363 0.000 1.876 69 W CB -1.098 28.640 29.460 0.463 0.000 1.776 69 W HN 0.340 nan 8.180 nan 0.000 0.229 70 N N 0.257 119.126 118.700 0.282 0.000 2.413 70 N HA 0.391 5.130 4.740 -0.001 0.000 0.266 70 N C 1.156 176.757 175.510 0.151 0.000 1.238 70 N CA -0.037 53.121 53.050 0.181 0.000 0.972 70 N CB 0.210 38.778 38.487 0.134 0.000 1.210 70 N HN 0.099 nan 8.380 nan 0.000 0.547 71 A N -0.560 122.320 122.820 0.099 0.000 1.972 71 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 71 A C 1.690 179.302 177.584 0.045 0.000 1.169 71 A CA 1.927 54.004 52.037 0.068 0.000 0.635 71 A CB -1.119 17.905 19.000 0.041 0.000 0.810 71 A HN 0.869 nan 8.150 nan 0.000 0.446 72 D N -0.574 119.864 120.400 0.064 0.000 2.084 72 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 72 D C 1.777 178.117 176.300 0.067 0.000 0.990 72 D CA 1.452 55.487 54.000 0.059 0.000 0.826 72 D CB -0.189 40.675 40.800 0.106 0.000 0.971 72 D HN 0.241 nan 8.370 nan 0.000 0.453 73 L N 0.344 121.623 121.223 0.093 0.000 2.046 73 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 73 L C 2.138 179.002 176.870 -0.011 0.000 1.077 73 L CA 1.455 56.306 54.840 0.017 0.000 0.747 73 L CB -0.503 41.511 42.059 -0.075 0.000 0.896 73 L HN 0.216 nan 8.230 nan 0.000 0.432 74 I N -0.557 120.042 120.570 0.047 0.000 2.454 74 I HA -0.284 3.885 4.170 -0.001 0.000 0.254 74 I C 2.468 178.587 176.117 0.003 0.000 1.156 74 I CA 1.335 62.695 61.300 0.099 0.000 1.433 74 I CB -0.425 37.683 38.000 0.181 0.000 1.082 74 I HN 0.486 nan 8.210 nan 0.000 0.432 75 S N -0.300 115.337 115.700 -0.105 0.000 2.474 75 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 75 S C 1.673 176.054 174.600 -0.365 0.000 0.997 75 S CA 0.889 58.945 58.200 -0.241 0.000 0.949 75 S CB -0.470 62.538 63.200 -0.320 0.000 0.766 75 S HN 0.501 nan 8.310 nan 0.000 0.517 76 H N 0.525 119.560 119.070 -0.058 0.000 2.551 76 H HA 0.412 4.967 4.556 -0.002 0.000 0.271 76 H C 0.297 175.573 175.328 -0.086 0.000 0.984 76 H CA -0.222 55.774 56.048 -0.087 0.000 1.164 76 H CB -0.045 29.637 29.762 -0.133 0.000 1.437 76 H HN 0.393 nan 8.280 nan 0.000 0.550 77 L N 3.502 124.733 121.223 0.013 0.000 2.439 77 L HA 0.123 4.462 4.340 -0.001 0.000 0.269 77 L C -1.568 175.246 176.870 -0.094 0.000 1.179 77 L CA -1.702 53.136 54.840 -0.004 0.000 0.828 77 L CB 0.212 42.316 42.059 0.075 0.000 1.106 77 L HN -0.012 nan 8.230 nan 0.000 0.467 78 P HA 0.055 nan 4.420 nan 0.000 0.271 78 P C 0.075 177.260 177.300 -0.192 0.000 1.218 78 P CA -0.238 62.716 63.100 -0.243 0.000 0.780 78 P CB 0.934 32.384 31.700 -0.417 0.000 0.901 79 S N 1.036 116.664 115.700 -0.121 0.000 2.500 79 S HA -0.115 4.354 4.470 -0.001 0.000 0.239 79 S C 1.742 176.291 174.600 -0.085 0.000 0.989 79 S CA 1.489 59.638 58.200 -0.084 0.000 0.951 79 S CB -0.643 62.525 63.200 -0.055 0.000 0.759 79 S HN 0.708 nan 8.310 nan 0.000 0.523 80 S N 0.763 116.392 115.700 -0.119 0.000 2.522 80 S HA 0.120 4.589 4.470 -0.001 0.000 0.227 80 S C 0.518 175.069 174.600 -0.083 0.000 0.986 80 S CA -0.212 57.933 58.200 -0.092 0.000 0.929 80 S CB -0.453 62.690 63.200 -0.096 0.000 0.769 80 S HN 0.352 nan 8.310 nan 0.000 0.529 81 L N 2.185 123.333 121.223 -0.124 0.000 2.410 81 L HA 0.323 4.662 4.340 -0.001 0.000 0.273 81 L C 0.756 177.626 176.870 -0.001 0.000 1.144 81 L CA 0.505 55.309 54.840 -0.059 0.000 0.863 81 L CB 0.554 42.570 42.059 -0.072 0.000 1.140 81 L HN 0.007 nan 8.230 nan 0.000 0.463 82 K N 3.460 123.898 120.400 0.063 0.000 2.387 82 K HA 0.313 4.632 4.320 -0.001 0.000 0.197 82 K C -0.724 175.954 176.600 0.129 0.000 1.127 82 K CA 0.120 56.461 56.287 0.090 0.000 0.950 82 K CB 1.025 33.622 32.500 0.162 0.000 1.017 82 K HN 0.429 nan 8.250 nan 0.000 0.519 83 V N 0.639 120.647 119.914 0.157 0.000 3.048 83 V HA 0.454 4.573 4.120 -0.001 0.000 0.303 83 V C -2.211 174.004 176.094 0.201 0.000 1.214 83 V CA -0.845 61.525 62.300 0.118 0.000 0.984 83 V CB 2.061 33.924 31.823 0.067 0.000 1.054 83 V HN 0.184 nan 8.190 nan 0.000 0.430 84 F N 6.018 125.981 119.950 0.021 0.000 2.539 84 F HA 0.840 5.367 4.527 -0.001 0.000 0.328 84 F C -0.110 175.650 175.800 -0.067 0.000 1.148 84 F CA -0.470 57.565 58.000 0.059 0.000 0.940 84 F CB 1.538 40.631 39.000 0.155 0.000 1.194 84 F HN 0.786 nan 8.300 nan 0.000 0.438 85 A N 4.763 127.765 122.820 0.303 0.000 2.318 85 A HA 0.909 5.228 4.320 -0.001 0.000 0.324 85 A C -1.338 176.256 177.584 0.017 0.000 1.170 85 A CA -0.353 51.647 52.037 -0.062 0.000 0.810 85 A CB 1.334 20.289 19.000 -0.076 0.000 1.198 85 A HN 1.005 nan 8.150 nan 0.000 0.484 86 A N 1.348 124.045 122.820 -0.205 0.000 2.449 86 A HA 0.827 5.147 4.320 -0.001 0.000 0.302 86 A C 0.224 177.701 177.584 -0.178 0.000 1.048 86 A CA -0.039 51.955 52.037 -0.071 0.000 0.708 86 A CB 1.019 20.075 19.000 0.093 0.000 1.274 86 A HN 2.327 nan 8.150 nan 0.000 0.410 87 A N 0.656 123.344 122.820 -0.220 0.000 2.448 87 A HA 0.635 4.954 4.320 -0.001 0.000 0.239 87 A C 1.123 178.301 177.584 -0.677 0.000 1.080 87 A CA 1.012 52.697 52.037 -0.586 0.000 0.779 87 A CB -0.396 18.287 19.000 -0.528 0.000 1.026 87 A HN 2.938 nan 8.150 nan 0.000 0.499 88 G N -1.371 106.625 108.800 -1.341 0.000 2.707 88 G HA2 0.360 4.319 3.960 -0.001 0.000 0.686 88 G HA3 0.360 4.319 3.960 -0.001 0.000 0.686 88 G C 0.520 175.359 174.900 -0.102 0.000 1.315 88 G CA 0.169 44.936 45.100 -0.555 0.000 0.832 88 G HN 1.999 nan 8.290 nan 0.000 0.573 89 A N 0.010 122.876 122.820 0.075 0.000 1.942 89 A HA 0.699 5.018 4.320 -0.001 0.000 0.209 89 A C 1.830 179.477 177.584 0.106 0.000 1.214 89 A CA 1.962 54.069 52.037 0.116 0.000 0.686 89 A CB -0.436 18.636 19.000 0.121 0.000 0.871 89 A HN 2.400 nan 8.150 nan 0.000 0.460 90 G N -1.022 107.801 108.800 0.038 0.000 2.507 90 G HA2 0.454 4.413 3.960 -0.001 0.000 0.271 90 G HA3 0.454 4.413 3.960 -0.001 0.000 0.271 90 G C -0.274 174.576 174.900 -0.083 0.000 1.189 90 G CA -0.134 44.880 45.100 -0.143 0.000 0.859 90 G HN 0.742 nan 8.290 nan 0.000 0.542 91 F N -0.907 118.873 119.950 -0.284 0.000 2.520 91 F HA 0.347 4.874 4.527 -0.001 0.000 0.371 91 F C 0.256 175.508 175.800 -0.913 0.000 1.540 91 F CA -1.221 56.278 58.000 -0.834 0.000 1.091 91 F CB 0.238 38.694 39.000 -0.907 0.000 1.488 91 F HN 0.267 nan 8.300 nan 0.000 0.538 92 D N 1.244 121.324 120.400 -0.534 0.000 2.221 92 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 92 D C 1.861 178.012 176.300 -0.248 0.000 0.982 92 D CA 1.806 55.625 54.000 -0.301 0.000 0.857 92 D CB -0.160 40.586 40.800 -0.089 0.000 0.934 92 D HN 0.742 nan 8.370 nan 0.000 0.475 93 W N 0.285 121.461 121.300 -0.208 0.000 2.961 93 W HA 0.201 4.860 4.660 -0.002 0.000 0.240 93 W C -0.022 176.407 176.519 -0.150 0.000 1.305 93 W CA -0.464 56.678 57.345 -0.338 0.000 1.465 93 W CB -0.641 28.204 29.460 -1.025 0.000 1.135 93 W HN -0.087 nan 8.180 nan 0.000 0.688 94 L N 2.632 123.586 121.223 -0.450 0.000 2.356 94 L HA 0.355 4.694 4.340 -0.001 0.000 0.277 94 L C -0.754 175.991 176.870 -0.209 0.000 0.996 94 L CA -0.608 54.008 54.840 -0.373 0.000 0.822 94 L CB 1.558 42.967 42.059 -1.083 0.000 1.256 94 L HN -0.248 nan 8.230 nan 0.000 0.413 95 D N 4.169 124.539 120.400 -0.050 0.000 2.483 95 D HA 0.040 4.679 4.640 -0.001 0.000 0.220 95 D C 0.943 177.186 176.300 -0.096 0.000 1.173 95 D CA -0.127 53.848 54.000 -0.042 0.000 0.964 95 D CB 0.630 41.450 40.800 0.032 0.000 1.046 95 D HN 0.618 nan 8.370 nan 0.000 0.517 96 L N 3.812 124.929 121.223 -0.176 0.000 2.056 96 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 96 L C 1.332 178.142 176.870 -0.100 0.000 1.078 96 L CA 1.779 56.469 54.840 -0.250 0.000 0.749 96 L CB -0.292 41.585 42.059 -0.305 0.000 0.901 96 L HN 0.210 nan 8.230 nan 0.000 0.433 97 D N 0.123 120.496 120.400 -0.046 0.000 2.123 97 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 97 D C 2.206 178.514 176.300 0.015 0.000 0.992 97 D CA 1.659 55.656 54.000 -0.006 0.000 0.833 97 D CB -0.293 40.504 40.800 -0.004 0.000 0.954 97 D HN 0.510 nan 8.370 nan 0.000 0.455 98 A N 0.422 123.251 122.820 0.014 0.000 1.930 98 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 98 A C 2.165 179.782 177.584 0.055 0.000 1.175 98 A CA 0.906 52.965 52.037 0.037 0.000 0.627 98 A CB -0.696 18.332 19.000 0.047 0.000 0.815 98 A HN 0.233 nan 8.150 nan 0.000 0.443 99 L N 0.613 121.866 121.223 0.049 0.000 2.017 99 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 99 L C 1.918 178.831 176.870 0.072 0.000 1.073 99 L CA 2.389 57.272 54.840 0.072 0.000 0.745 99 L CB -0.748 41.326 42.059 0.025 0.000 0.894 99 L HN 0.498 nan 8.230 nan 0.000 0.432 100 N N -1.093 117.658 118.700 0.085 0.000 2.188 100 N HA -0.165 4.574 4.740 -0.001 0.000 0.184 100 N C 1.502 177.130 175.510 0.197 0.000 1.018 100 N CA 0.857 54.025 53.050 0.196 0.000 0.858 100 N CB -0.009 38.592 38.487 0.190 0.000 0.989 100 N HN 0.361 nan 8.380 nan 0.000 0.426 101 E N 1.006 121.274 120.200 0.113 0.000 2.204 101 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 101 E C 1.295 177.941 176.600 0.076 0.000 0.990 101 E CA 0.742 57.196 56.400 0.091 0.000 0.821 101 E CB -0.022 29.711 29.700 0.055 0.000 0.750 101 E HN 0.315 nan 8.360 nan 0.000 0.477 102 R N -0.503 120.032 120.500 0.059 0.000 2.320 102 R HA 0.046 4.385 4.340 -0.001 0.000 0.211 102 R C 0.840 177.137 176.300 -0.005 0.000 0.931 102 R CA 0.525 56.643 56.100 0.029 0.000 1.071 102 R CB 0.167 30.484 30.300 0.028 0.000 1.025 102 R HN 0.220 nan 8.270 nan 0.000 0.495 103 G N 0.543 109.341 108.800 -0.002 0.000 2.136 103 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 103 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 103 G C 0.015 174.565 174.900 -0.584 0.000 0.989 103 G CA 0.095 45.091 45.100 -0.173 0.000 0.682 103 G HN 0.155 nan 8.290 nan 0.000 0.522 104 V N 0.956 120.661 119.914 -0.349 0.000 2.407 104 V HA 0.730 4.850 4.120 -0.001 0.000 0.278 104 V C 0.904 176.848 176.094 -0.250 0.000 1.037 104 V CA -0.325 61.812 62.300 -0.271 0.000 0.900 104 V CB 1.358 33.180 31.823 -0.002 0.000 0.983 104 V HN 1.042 nan 8.190 nan 0.000 0.459 105 A N 5.169 127.838 122.820 -0.252 0.000 2.401 105 A HA 0.664 4.984 4.320 -0.001 0.000 0.259 105 A C -0.845 176.773 177.584 0.057 0.000 1.103 105 A CA -0.083 51.965 52.037 0.018 0.000 0.789 105 A CB 0.189 19.139 19.000 -0.084 0.000 1.035 105 A HN 0.707 nan 8.150 nan 0.000 0.491 106 F N 1.866 121.741 119.950 -0.126 0.000 2.508 106 F HA 0.658 5.184 4.527 -0.002 0.000 0.325 106 F C 0.090 175.731 175.800 -0.265 0.000 1.090 106 F CA -0.718 57.135 58.000 -0.245 0.000 0.945 106 F CB 1.817 40.581 39.000 -0.393 0.000 1.156 106 F HN 0.718 nan 8.300 nan 0.000 0.463 107 A N 5.116 127.315 122.820 -1.035 0.000 2.343 107 A HA 0.566 4.885 4.320 -0.001 0.000 0.308 107 A C -0.885 175.926 177.584 -1.288 0.000 1.092 107 A CA -0.812 50.698 52.037 -0.877 0.000 0.751 107 A CB 0.680 19.402 19.000 -0.463 0.000 1.203 107 A HN 0.827 nan 8.150 nan 0.000 0.452 108 N N 0.794 118.969 118.700 -0.874 0.000 2.443 108 N HA 0.301 5.040 4.740 -0.001 0.000 0.294 108 N C -0.049 175.311 175.510 -0.250 0.000 1.289 108 N CA -0.454 52.300 53.050 -0.494 0.000 0.966 108 N CB 0.244 38.670 38.487 -0.101 0.000 1.122 108 N HN 0.168 nan 8.380 nan 0.000 0.569 109 S N -1.526 114.106 115.700 -0.114 0.000 2.449 109 S HA 0.184 4.653 4.470 -0.001 0.000 0.237 109 S C 0.173 174.842 174.600 0.115 0.000 1.214 109 S CA -0.632 57.577 58.200 0.015 0.000 1.226 109 S CB -0.535 62.719 63.200 0.090 0.000 0.904 109 S HN 0.509 nan 8.310 nan 0.000 0.490 110 R N 1.206 121.741 120.500 0.058 0.000 2.537 110 R HA 0.231 4.570 4.340 -0.001 0.000 0.281 110 R C 1.304 177.647 176.300 0.072 0.000 0.988 110 R CA 1.693 57.837 56.100 0.074 0.000 1.077 110 R CB -0.218 30.109 30.300 0.045 0.000 0.932 110 R HN 0.517 nan 8.270 nan 0.000 0.409 111 G N 2.356 111.199 108.800 0.073 0.000 2.258 111 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.233 111 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.233 111 G C 0.893 175.813 174.900 0.035 0.000 1.006 111 G CA 0.449 45.575 45.100 0.044 0.000 0.620 111 G HN 0.861 nan 8.290 nan 0.000 0.511 112 A N 0.465 123.330 122.820 0.075 0.000 1.948 112 A HA 0.329 4.649 4.320 -0.001 0.000 0.220 112 A C 2.400 179.909 177.584 -0.125 0.000 1.177 112 A CA 2.444 54.481 52.037 0.001 0.000 0.636 112 A CB -0.619 18.437 19.000 0.093 0.000 0.815 112 A HN 1.799 nan 8.150 nan 0.000 0.449 113 G N -1.458 107.297 108.800 -0.074 0.000 3.707 113 G HA2 0.305 4.264 3.960 -0.001 0.000 0.286 113 G HA3 0.305 4.264 3.960 -0.001 0.000 0.286 113 G C 0.228 175.090 174.900 -0.064 0.000 1.112 113 G CA 0.498 45.525 45.100 -0.122 0.000 0.861 113 G HN 0.274 nan 8.290 nan 0.000 0.534 114 D N 0.740 121.115 120.400 -0.042 0.000 2.104 114 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 114 D C 2.503 178.780 176.300 -0.040 0.000 0.994 114 D CA 1.489 55.473 54.000 -0.027 0.000 0.830 114 D CB -0.080 40.709 40.800 -0.018 0.000 0.959 114 D HN 0.193 nan 8.370 nan 0.000 0.452 115 T N 0.511 115.029 114.554 -0.061 0.000 2.701 115 T HA -0.099 4.251 4.350 -0.001 0.000 0.263 115 T C 1.999 176.657 174.700 -0.070 0.000 1.040 115 T CA 1.638 63.700 62.100 -0.063 0.000 1.147 115 T CB -0.400 68.422 68.868 -0.078 0.000 0.865 115 T HN 0.200 nan 8.240 nan 0.000 0.426 116 A N 1.395 124.153 122.820 -0.104 0.000 1.865 116 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 116 A C 2.564 180.111 177.584 -0.061 0.000 1.191 116 A CA 2.265 54.237 52.037 -0.109 0.000 0.623 116 A CB -1.317 17.579 19.000 -0.172 0.000 0.826 116 A HN 0.493 nan 8.150 nan 0.000 0.444 117 T N 0.493 115.023 114.554 -0.041 0.000 2.821 117 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 117 T C 2.327 177.028 174.700 0.002 0.000 1.046 117 T CA 1.844 63.941 62.100 -0.006 0.000 1.139 117 T CB -0.444 68.434 68.868 0.016 0.000 0.871 117 T HN 0.789 nan 8.240 nan 0.000 0.454 118 S N 1.940 117.637 115.700 -0.005 0.000 2.383 118 S HA -0.155 4.314 4.470 -0.001 0.000 0.227 118 S C 1.657 176.265 174.600 0.014 0.000 1.026 118 S CA 1.102 59.304 58.200 0.004 0.000 0.981 118 S CB -0.489 62.709 63.200 -0.003 0.000 0.818 118 S HN 0.294 nan 8.310 nan 0.000 0.472 119 D N 1.431 121.832 120.400 0.002 0.000 2.117 119 D HA -0.009 4.631 4.640 -0.001 0.000 0.197 119 D C 1.989 178.316 176.300 0.045 0.000 0.987 119 D CA 0.636 54.645 54.000 0.014 0.000 0.829 119 D CB -0.415 40.376 40.800 -0.015 0.000 0.961 119 D HN 0.255 nan 8.370 nan 0.000 0.460 120 L N 0.793 122.031 121.223 0.025 0.000 2.056 120 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 120 L C 2.114 179.057 176.870 0.122 0.000 1.078 120 L CA 1.455 56.325 54.840 0.050 0.000 0.749 120 L CB -0.875 41.188 42.059 0.006 0.000 0.901 120 L HN -0.068 nan 8.230 nan 0.000 0.433 121 A N -0.107 122.759 122.820 0.077 0.000 1.908 121 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 121 A C 2.223 179.863 177.584 0.092 0.000 1.181 121 A CA 1.830 53.912 52.037 0.075 0.000 0.627 121 A CB -0.760 18.266 19.000 0.043 0.000 0.818 121 A HN 0.452 nan 8.150 nan 0.000 0.445 122 L N -1.704 119.572 121.223 0.088 0.000 2.046 122 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 122 L C 2.346 179.284 176.870 0.113 0.000 1.077 122 L CA 2.293 57.183 54.840 0.082 0.000 0.747 122 L CB -0.740 41.355 42.059 0.060 0.000 0.896 122 L HN 0.564 nan 8.230 nan 0.000 0.432 123 Y N -0.350 119.961 120.300 0.019 0.000 2.114 123 Y HA -0.319 4.230 4.550 -0.001 0.000 0.282 123 Y C 2.193 178.114 175.900 0.036 0.000 1.165 123 Y CA 2.174 60.289 58.100 0.025 0.000 1.148 123 Y CB -0.354 38.117 38.460 0.018 0.000 0.972 123 Y HN 0.163 nan 8.280 nan 0.000 0.504 124 L N -0.340 120.954 121.223 0.117 0.000 2.046 124 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 124 L C 2.472 179.333 176.870 -0.014 0.000 1.077 124 L CA 1.601 56.449 54.840 0.014 0.000 0.747 124 L CB -0.607 41.506 42.059 0.091 0.000 0.896 124 L HN 0.323 nan 8.230 nan 0.000 0.432 125 I N -0.323 120.276 120.570 0.048 0.000 2.142 125 I HA -0.329 3.841 4.170 -0.001 0.000 0.240 125 I C 2.472 178.685 176.117 0.159 0.000 1.078 125 I CA 1.387 62.763 61.300 0.126 0.000 1.343 125 I CB -0.280 37.802 38.000 0.137 0.000 1.046 125 I HN 0.178 nan 8.210 nan 0.000 0.405 126 L N -0.193 121.057 121.223 0.044 0.000 2.013 126 L HA -0.295 4.044 4.340 -0.001 0.000 0.212 126 L C 2.754 179.604 176.870 -0.034 0.000 1.073 126 L CA 1.705 56.547 54.840 0.002 0.000 0.753 126 L CB -0.701 41.327 42.059 -0.052 0.000 0.890 126 L HN 0.240 nan 8.230 nan 0.000 0.432 127 S N -0.446 115.153 115.700 -0.168 0.000 2.359 127 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 127 S C 1.942 176.489 174.600 -0.089 0.000 1.035 127 S CA 1.672 59.758 58.200 -0.190 0.000 1.018 127 S CB -0.285 62.720 63.200 -0.325 0.000 0.876 127 S HN 0.368 nan 8.310 nan 0.000 0.448 128 V N -1.541 118.331 119.914 -0.070 0.000 2.719 128 V HA 0.102 4.221 4.120 -0.001 0.000 0.252 128 V C 1.888 177.868 176.094 -0.191 0.000 1.065 128 V CA 1.409 63.633 62.300 -0.127 0.000 1.086 128 V CB -1.160 30.572 31.823 -0.151 0.000 0.700 128 V HN 0.445 nan 8.190 nan 0.000 0.467 129 F N 0.864 120.748 119.950 -0.109 0.000 2.234 129 F HA 0.180 4.706 4.527 -0.001 0.000 0.296 129 F C 2.575 178.313 175.800 -0.104 0.000 1.089 129 F CA 1.246 59.181 58.000 -0.109 0.000 1.343 129 F CB -0.035 38.904 39.000 -0.102 0.000 1.040 129 F HN 0.059 nan 8.300 nan 0.000 0.498 130 R N 0.013 120.557 120.500 0.073 0.000 2.312 130 R HA 0.237 4.576 4.340 -0.001 0.000 0.205 130 R C 0.648 176.918 176.300 -0.050 0.000 0.904 130 R CA 0.071 56.172 56.100 0.002 0.000 1.052 130 R CB -0.500 29.798 30.300 -0.004 0.000 1.014 130 R HN 0.327 nan 8.270 nan 0.000 0.503 131 L N 0.383 121.557 121.223 -0.081 0.000 3.634 131 L HA -0.273 4.066 4.340 -0.001 0.000 0.423 131 L C 1.178 178.071 176.870 0.038 0.000 1.253 131 L CA 0.442 55.240 54.840 -0.070 0.000 0.885 131 L CB -1.751 40.193 42.059 -0.192 0.000 1.789 131 L HN 0.132 nan 8.230 nan 0.000 0.904 132 A N -0.796 122.022 122.820 -0.004 0.000 2.016 132 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 132 A C 2.252 179.855 177.584 0.031 0.000 1.162 132 A CA 1.751 53.784 52.037 -0.006 0.000 0.662 132 A CB -0.036 18.929 19.000 -0.058 0.000 0.812 132 A HN 0.550 nan 8.150 nan 0.000 0.450 133 S N -1.630 114.104 115.700 0.057 0.000 2.356 133 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 133 S C 1.904 176.591 174.600 0.145 0.000 1.032 133 S CA 1.715 59.971 58.200 0.094 0.000 1.005 133 S CB -0.527 62.732 63.200 0.098 0.000 0.867 133 S HN 0.665 nan 8.310 nan 0.000 0.449 134 Y N 1.783 122.120 120.300 0.062 0.000 2.181 134 Y HA -0.036 4.513 4.550 -0.001 0.000 0.288 134 Y C 2.820 178.726 175.900 0.010 0.000 1.146 134 Y CA 1.687 59.816 58.100 0.047 0.000 1.164 134 Y CB -1.091 37.451 38.460 0.137 0.000 0.982 134 Y HN 0.340 nan 8.280 nan 0.000 0.515 135 S N -0.174 115.515 115.700 -0.018 0.000 2.359 135 S HA -0.232 4.238 4.470 -0.001 0.000 0.224 135 S C 1.943 176.464 174.600 -0.132 0.000 1.035 135 S CA 1.780 59.893 58.200 -0.145 0.000 1.018 135 S CB -0.381 62.767 63.200 -0.086 0.000 0.876 135 S HN 0.674 nan 8.310 nan 0.000 0.448 136 E N 0.427 120.599 120.200 -0.048 0.000 2.077 136 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 136 E C 2.485 179.065 176.600 -0.034 0.000 0.989 136 E CA 1.008 57.397 56.400 -0.019 0.000 0.800 136 E CB -0.184 29.533 29.700 0.029 0.000 0.746 136 E HN 0.506 nan 8.360 nan 0.000 0.452 137 R N 0.445 120.918 120.500 -0.045 0.000 2.096 137 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 137 R C 2.369 178.608 176.300 -0.100 0.000 1.127 137 R CA 1.030 57.099 56.100 -0.051 0.000 0.968 137 R CB -0.309 29.978 30.300 -0.022 0.000 0.861 137 R HN 0.103 nan 8.270 nan 0.000 0.440 138 A N 1.517 124.216 122.820 -0.202 0.000 1.873 138 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 138 A C 2.427 179.962 177.584 -0.082 0.000 1.186 138 A CA 1.571 53.487 52.037 -0.201 0.000 0.616 138 A CB -0.595 18.194 19.000 -0.351 0.000 0.823 138 A HN 0.371 nan 8.150 nan 0.000 0.442 139 A N -0.076 122.702 122.820 -0.071 0.000 1.940 139 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 139 A C 2.169 179.792 177.584 0.065 0.000 1.176 139 A CA 1.532 53.598 52.037 0.049 0.000 0.631 139 A CB -0.458 18.569 19.000 0.045 0.000 0.814 139 A HN 0.548 nan 8.150 nan 0.000 0.446 140 R N -0.316 120.198 120.500 0.024 0.000 2.307 140 R HA -0.039 4.300 4.340 -0.001 0.000 0.199 140 R C 2.065 178.378 176.300 0.022 0.000 1.000 140 R CA 1.207 57.322 56.100 0.026 0.000 1.023 140 R CB -0.484 29.827 30.300 0.018 0.000 0.908 140 R HN 0.783 nan 8.270 nan 0.000 0.473 141 T N -2.509 112.056 114.554 0.018 0.000 2.915 141 T HA -0.035 4.314 4.350 -0.001 0.000 0.269 141 T C 1.661 176.378 174.700 0.028 0.000 1.071 141 T CA 0.882 62.993 62.100 0.018 0.000 1.132 141 T CB -0.154 68.720 68.868 0.011 0.000 0.878 141 T HN 0.373 nan 8.240 nan 0.000 0.479 142 G N 1.509 110.336 108.800 0.045 0.000 2.233 142 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.270 142 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.270 142 G C -0.220 174.698 174.900 0.029 0.000 1.011 142 G CA 0.417 45.540 45.100 0.038 0.000 0.762 142 G HN 0.858 nan 8.290 nan 0.000 0.511 143 D N -0.578 119.848 120.400 0.043 0.000 2.329 143 D HA 0.560 5.199 4.640 -0.001 0.000 0.232 143 D C -0.407 175.929 176.300 0.059 0.000 1.088 143 D CA -2.221 51.800 54.000 0.036 0.000 0.835 143 D CB 1.281 42.099 40.800 0.030 0.000 1.078 143 D HN 0.025 nan 8.370 nan 0.000 0.495 144 P HA -0.158 nan 4.420 nan 0.000 0.216 144 P C 0.940 178.281 177.300 0.069 0.000 1.153 144 P CA 0.918 64.022 63.100 0.007 0.000 0.858 144 P CB 0.318 31.993 31.700 -0.041 0.000 0.789 145 E N -1.064 119.167 120.200 0.052 0.000 2.106 145 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 145 E C 1.995 178.643 176.600 0.080 0.000 0.984 145 E CA 1.246 57.682 56.400 0.060 0.000 0.806 145 E CB -1.249 28.473 29.700 0.036 0.000 0.750 145 E HN 0.265 nan 8.360 nan 0.000 0.458 146 T N 1.284 115.883 114.554 0.075 0.000 2.708 146 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 146 T C 1.648 176.394 174.700 0.077 0.000 1.037 146 T CA 1.080 63.212 62.100 0.053 0.000 1.146 146 T CB -0.515 68.368 68.868 0.025 0.000 0.865 146 T HN 0.167 nan 8.240 nan 0.000 0.435 147 F N 2.787 122.721 119.950 -0.027 0.000 2.043 147 F HA -0.275 4.251 4.527 -0.001 0.000 0.297 147 F C 2.225 178.031 175.800 0.010 0.000 1.118 147 F CA 1.569 59.559 58.000 -0.018 0.000 1.202 147 F CB -0.264 38.722 39.000 -0.023 0.000 0.965 147 F HN 0.070 nan 8.300 nan 0.000 0.482 148 N N 0.281 119.185 118.700 0.339 0.000 2.084 148 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 148 N C 1.970 177.563 175.510 0.137 0.000 1.030 148 N CA 1.484 54.666 53.050 0.220 0.000 0.849 148 N CB -0.654 37.920 38.487 0.145 0.000 1.012 148 N HN 0.363 nan 8.380 nan 0.000 0.423 149 R N 0.852 121.409 120.500 0.095 0.000 2.083 149 R HA -0.062 4.277 4.340 -0.001 0.000 0.237 149 R C 1.782 178.118 176.300 0.060 0.000 1.137 149 R CA 1.321 57.464 56.100 0.071 0.000 0.951 149 R CB -0.245 30.088 30.300 0.055 0.000 0.851 149 R HN -0.009 nan 8.270 nan 0.000 0.434 150 V N 0.956 120.873 119.914 0.005 0.000 2.453 150 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 150 V C 2.453 178.531 176.094 -0.028 0.000 1.048 150 V CA 1.886 64.161 62.300 -0.042 0.000 1.049 150 V CB -0.828 30.838 31.823 -0.262 0.000 0.672 150 V HN 0.527 nan 8.190 nan 0.000 0.457 151 H N 0.466 119.445 119.070 -0.152 0.000 2.321 151 H HA -0.193 4.362 4.556 -0.001 0.000 0.295 151 H C 2.164 177.469 175.328 -0.039 0.000 1.102 151 H CA 2.295 58.264 56.048 -0.131 0.000 1.266 151 H CB -0.050 29.637 29.762 -0.126 0.000 1.363 151 H HN 0.357 nan 8.280 nan 0.000 0.492 152 L N 0.346 121.631 121.223 0.103 0.000 2.072 152 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 152 L C 2.850 179.725 176.870 0.009 0.000 1.079 152 L CA 1.452 56.327 54.840 0.058 0.000 0.752 152 L CB -0.523 41.600 42.059 0.107 0.000 0.906 152 L HN 0.345 nan 8.230 nan 0.000 0.436 153 E N 1.020 121.248 120.200 0.047 0.000 2.085 153 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 153 E C 2.297 178.927 176.600 0.050 0.000 0.994 153 E CA 1.404 57.848 56.400 0.073 0.000 0.801 153 E CB -0.064 29.733 29.700 0.162 0.000 0.743 153 E HN 0.459 nan 8.360 nan 0.000 0.453 154 I N 0.700 121.293 120.570 0.039 0.000 2.264 154 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 154 I C 2.488 178.551 176.117 -0.089 0.000 1.111 154 I CA 1.132 62.426 61.300 -0.009 0.000 1.382 154 I CB -0.510 37.477 38.000 -0.021 0.000 1.060 154 I HN 0.256 nan 8.210 nan 0.000 0.418 155 G N 0.919 109.646 108.800 -0.122 0.000 2.470 155 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 155 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 155 G C 1.608 176.447 174.900 -0.102 0.000 1.121 155 G CA 0.368 45.389 45.100 -0.130 0.000 0.766 155 G HN 0.218 nan 8.290 nan 0.000 0.553 156 K N 0.674 121.032 120.400 -0.069 0.000 2.365 156 K HA 0.094 4.413 4.320 -0.001 0.000 0.199 156 K C 1.710 178.267 176.600 -0.072 0.000 1.045 156 K CA 0.726 56.980 56.287 -0.055 0.000 0.962 156 K CB 0.162 32.649 32.500 -0.022 0.000 0.759 156 K HN 0.295 nan 8.250 nan 0.000 0.469 157 S N -0.689 114.952 115.700 -0.099 0.000 2.651 157 S HA 0.244 4.713 4.470 -0.001 0.000 0.259 157 S C 0.362 174.890 174.600 -0.120 0.000 1.073 157 S CA -0.308 57.832 58.200 -0.100 0.000 1.090 157 S CB 0.788 63.917 63.200 -0.118 0.000 1.042 157 S HN 0.297 nan 8.310 nan 0.000 0.581 158 A N 1.621 124.345 122.820 -0.160 0.000 2.388 158 A HA 0.654 4.973 4.320 -0.001 0.000 0.257 158 A C -0.506 176.954 177.584 -0.205 0.000 1.095 158 A CA 0.341 52.303 52.037 -0.124 0.000 0.791 158 A CB 0.093 19.029 19.000 -0.108 0.000 1.029 158 A HN 0.532 nan 8.150 nan 0.000 0.489 159 H N 0.436 119.531 119.070 0.041 0.000 2.961 159 H HA 0.329 4.885 4.556 -0.001 0.000 0.371 159 H C -0.624 174.743 175.328 0.065 0.000 1.190 159 H CA -0.820 55.276 56.048 0.079 0.000 1.138 159 H CB 1.278 31.089 29.762 0.081 0.000 1.816 159 H HN 0.690 nan 8.280 nan 0.000 0.551 160 N N 2.958 121.747 118.700 0.149 0.000 2.513 160 N HA 0.032 4.771 4.740 -0.001 0.000 0.268 160 N C -1.765 173.607 175.510 -0.229 0.000 1.180 160 N CA -1.496 51.543 53.050 -0.017 0.000 0.948 160 N CB 1.029 39.527 38.487 0.018 0.000 1.083 160 N HN 0.450 nan 8.380 nan 0.000 0.455 161 P HA -0.148 nan 4.420 nan 0.000 0.216 161 P C 0.262 177.408 177.300 -0.257 0.000 1.150 161 P CA 0.923 63.462 63.100 -0.936 0.000 0.843 161 P CB 0.247 31.500 31.700 -0.746 0.000 0.787 162 R N 0.011 120.435 120.500 -0.126 0.000 2.481 162 R HA 0.043 4.383 4.340 -0.001 0.000 0.291 162 R C 1.208 177.491 176.300 -0.029 0.000 0.934 162 R CA 1.231 57.300 56.100 -0.053 0.000 1.116 162 R CB -0.814 29.464 30.300 -0.036 0.000 0.895 162 R HN 0.381 nan 8.270 nan 0.000 0.410 163 G N 2.480 111.240 108.800 -0.067 0.000 2.267 163 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.257 163 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.257 163 G C -0.200 174.586 174.900 -0.190 0.000 0.998 163 G CA 0.625 45.646 45.100 -0.131 0.000 0.620 163 G HN 0.793 nan 8.290 nan 0.000 0.529 164 H N -0.593 118.444 119.070 -0.054 0.000 2.505 164 H HA 0.563 5.118 4.556 -0.001 0.000 0.355 164 H C 0.311 175.650 175.328 0.018 0.000 1.179 164 H CA -0.117 55.931 56.048 0.001 0.000 1.343 164 H CB 1.543 31.348 29.762 0.072 0.000 1.501 164 H HN 0.147 nan 8.280 nan 0.000 0.569 165 V N 3.258 123.279 119.914 0.178 0.000 2.406 165 V HA 0.049 4.169 4.120 -0.001 0.000 0.272 165 V C -0.252 175.927 176.094 0.142 0.000 1.043 165 V CA -0.528 61.839 62.300 0.112 0.000 0.915 165 V CB 0.757 32.624 31.823 0.075 0.000 0.988 165 V HN 0.388 nan 8.190 nan 0.000 0.466 166 L N 5.348 126.638 121.223 0.112 0.000 2.276 166 L HA 0.718 5.057 4.340 -0.001 0.000 0.286 166 L C 0.694 177.627 176.870 0.105 0.000 1.061 166 L CA 0.414 55.324 54.840 0.116 0.000 0.807 166 L CB 1.058 43.169 42.059 0.087 0.000 1.177 166 L HN 0.667 nan 8.230 nan 0.000 0.429 167 G N 4.746 113.614 108.800 0.113 0.000 2.428 167 G HA2 0.586 4.546 3.960 -0.001 0.000 0.320 167 G HA3 0.586 4.546 3.960 -0.001 0.000 0.320 167 G C -0.591 174.389 174.900 0.132 0.000 1.098 167 G CA -0.213 44.961 45.100 0.123 0.000 0.984 167 G HN 0.960 nan 8.290 nan 0.000 0.444 168 A N 3.000 125.911 122.820 0.151 0.000 2.310 168 A HA 0.514 4.833 4.320 -0.001 0.000 0.300 168 A C 0.203 177.894 177.584 0.179 0.000 1.269 168 A CA -0.352 51.770 52.037 0.142 0.000 0.909 168 A CB 0.571 19.650 19.000 0.132 0.000 1.144 168 A HN 0.672 nan 8.150 nan 0.000 0.540 169 V N 3.235 123.225 119.914 0.128 0.000 2.356 169 V HA 0.566 4.686 4.120 -0.001 0.000 0.258 169 V C 0.909 177.064 176.094 0.102 0.000 1.065 169 V CA 0.958 63.340 62.300 0.137 0.000 0.935 169 V CB -0.410 31.428 31.823 0.025 0.000 1.061 169 V HN 1.751 nan 8.190 nan 0.000 0.484 170 G N 4.379 113.254 108.800 0.125 0.000 2.895 170 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.686 170 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.686 170 G C -0.945 173.992 174.900 0.061 0.000 1.108 170 G CA -0.485 44.655 45.100 0.067 0.000 0.761 170 G HN 0.926 nan 8.290 nan 0.000 0.611 171 L N 2.913 124.149 121.223 0.021 0.000 2.913 171 L HA 0.622 4.961 4.340 -0.001 0.000 0.283 171 L C 1.246 178.072 176.870 -0.073 0.000 1.336 171 L CA 0.740 55.540 54.840 -0.067 0.000 0.815 171 L CB 0.318 42.226 42.059 -0.252 0.000 1.188 171 L HN 1.214 nan 8.230 nan 0.000 0.551 172 G N -0.777 108.002 108.800 -0.034 0.000 2.553 172 G HA2 0.399 4.359 3.960 -0.001 0.000 0.278 172 G HA3 0.399 4.359 3.960 -0.001 0.000 0.278 172 G C 1.012 175.895 174.900 -0.029 0.000 1.349 172 G CA 0.083 45.167 45.100 -0.027 0.000 1.037 172 G HN 0.433 nan 8.290 nan 0.000 0.508 173 A N -0.768 122.042 122.820 -0.017 0.000 1.908 173 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 173 A C 2.402 179.978 177.584 -0.013 0.000 1.181 173 A CA 1.636 53.664 52.037 -0.015 0.000 0.627 173 A CB -0.519 18.478 19.000 -0.005 0.000 0.818 173 A HN 0.542 nan 8.150 nan 0.000 0.445 174 I N -1.086 119.481 120.570 -0.005 0.000 2.142 174 I HA -0.299 3.870 4.170 -0.001 0.000 0.240 174 I C 2.792 178.905 176.117 -0.007 0.000 1.078 174 I CA 1.932 63.231 61.300 -0.002 0.000 1.343 174 I CB -0.356 37.648 38.000 0.007 0.000 1.046 174 I HN 0.416 nan 8.210 nan 0.000 0.405 175 Q N 1.304 121.098 119.800 -0.010 0.000 2.170 175 Q HA -0.199 4.141 4.340 -0.001 0.000 0.203 175 Q C 2.039 178.021 176.000 -0.031 0.000 0.976 175 Q CA 1.612 57.407 55.803 -0.014 0.000 0.858 175 Q CB 0.006 28.738 28.738 -0.010 0.000 0.907 175 Q HN 0.324 nan 8.270 nan 0.000 0.433 176 K N -0.171 120.203 120.400 -0.043 0.000 2.097 176 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 176 K C 1.972 178.554 176.600 -0.030 0.000 1.049 176 K CA 1.252 57.508 56.287 -0.052 0.000 0.933 176 K CB 0.032 32.499 32.500 -0.055 0.000 0.717 176 K HN 0.212 nan 8.250 nan 0.000 0.442 177 E N 0.890 121.079 120.200 -0.018 0.000 2.072 177 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 177 E C 2.069 178.665 176.600 -0.007 0.000 0.985 177 E CA 0.876 57.270 56.400 -0.009 0.000 0.801 177 E CB -0.133 29.562 29.700 -0.008 0.000 0.750 177 E HN 0.321 nan 8.360 nan 0.000 0.452 178 I N 1.214 121.780 120.570 -0.007 0.000 2.151 178 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 178 I C 2.538 178.648 176.117 -0.011 0.000 1.080 178 I CA 1.344 62.644 61.300 -0.000 0.000 1.339 178 I CB -0.427 37.578 38.000 0.008 0.000 1.039 178 I HN 0.009 nan 8.210 nan 0.000 0.409 179 A N 0.648 123.453 122.820 -0.025 0.000 1.902 179 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 179 A C 2.459 179.993 177.584 -0.084 0.000 1.181 179 A CA 1.860 53.867 52.037 -0.050 0.000 0.623 179 A CB -0.709 18.255 19.000 -0.060 0.000 0.818 179 A HN 0.368 nan 8.150 nan 0.000 0.443 180 R N -0.060 120.409 120.500 -0.051 0.000 2.091 180 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 180 R C 2.039 178.335 176.300 -0.006 0.000 1.136 180 R CA 2.026 58.117 56.100 -0.015 0.000 0.959 180 R CB -0.222 30.116 30.300 0.062 0.000 0.856 180 R HN 0.555 nan 8.270 nan 0.000 0.437 181 K N -0.482 119.916 120.400 -0.003 0.000 2.062 181 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 181 K C 2.065 178.655 176.600 -0.017 0.000 1.051 181 K CA 1.154 57.445 56.287 0.007 0.000 0.941 181 K CB -0.032 32.474 32.500 0.010 0.000 0.719 181 K HN 0.190 nan 8.250 nan 0.000 0.440 182 A N 0.895 123.693 122.820 -0.037 0.000 1.929 182 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 182 A C 2.302 179.836 177.584 -0.082 0.000 1.176 182 A CA 1.113 53.121 52.037 -0.049 0.000 0.628 182 A CB -0.377 18.605 19.000 -0.030 0.000 0.816 182 A HN 0.042 nan 8.150 nan 0.000 0.444 183 V N -0.649 119.178 119.914 -0.146 0.000 2.256 183 V HA -0.184 3.935 4.120 -0.001 0.000 0.240 183 V C 2.267 178.238 176.094 -0.206 0.000 1.036 183 V CA 2.167 64.329 62.300 -0.229 0.000 1.008 183 V CB -1.122 30.468 31.823 -0.388 0.000 0.648 183 V HN 0.738 nan 8.190 nan 0.000 0.453 184 H N -0.149 118.914 119.070 -0.012 0.000 2.403 184 H HA 0.060 4.615 4.556 -0.001 0.000 0.298 184 H C 2.253 177.572 175.328 -0.015 0.000 1.059 184 H CA 1.075 57.115 56.048 -0.013 0.000 1.363 184 H CB -0.242 29.513 29.762 -0.011 0.000 1.410 184 H HN 0.470 nan 8.280 nan 0.000 0.528 185 G N 0.512 109.356 108.800 0.072 0.000 2.456 185 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.213 185 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.213 185 G C 1.406 176.309 174.900 0.004 0.000 1.215 185 G CA 0.340 45.461 45.100 0.035 0.000 0.805 185 G HN 0.212 nan 8.290 nan 0.000 0.537 186 L N 0.375 121.584 121.223 -0.023 0.000 2.446 186 L HA 0.260 4.600 4.340 -0.001 0.000 0.219 186 L C 2.000 178.837 176.870 -0.057 0.000 1.116 186 L CA 0.532 55.342 54.840 -0.051 0.000 0.844 186 L CB -0.070 41.938 42.059 -0.084 0.000 0.970 186 L HN 0.449 nan 8.230 nan 0.000 0.457 187 G N 0.402 109.176 108.800 -0.044 0.000 2.137 187 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.237 187 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.237 187 G C 0.283 175.151 174.900 -0.055 0.000 1.002 187 G CA -0.057 45.019 45.100 -0.040 0.000 0.702 187 G HN 0.196 nan 8.290 nan 0.000 0.515 188 M N -0.226 119.332 119.600 -0.069 0.000 2.198 188 M HA 0.344 4.824 4.480 -0.001 0.000 0.315 188 M C 0.947 177.222 176.300 -0.041 0.000 1.134 188 M CA 0.441 55.710 55.300 -0.052 0.000 1.171 188 M CB 0.518 33.089 32.600 -0.049 0.000 1.413 188 M HN 0.097 nan 8.290 nan 0.000 0.467 189 K N 1.106 121.497 120.400 -0.015 0.000 2.095 189 K HA 0.657 4.976 4.320 -0.001 0.000 0.252 189 K C -1.312 175.297 176.600 0.015 0.000 0.977 189 K CA -0.847 55.436 56.287 -0.007 0.000 0.900 189 K CB 1.464 33.963 32.500 -0.001 0.000 1.060 189 K HN 0.346 nan 8.250 nan 0.000 0.449 190 L N 1.964 123.201 121.223 0.022 0.000 2.381 190 L HA 0.401 4.741 4.340 -0.001 0.000 0.274 190 L C -1.149 175.777 176.870 0.094 0.000 0.988 190 L CA -0.721 54.150 54.840 0.052 0.000 0.824 190 L CB 1.874 43.950 42.059 0.029 0.000 1.263 190 L HN 0.494 nan 8.230 nan 0.000 0.410 191 V N 2.815 122.798 119.914 0.115 0.000 2.769 191 V HA 0.784 4.903 4.120 -0.001 0.000 0.312 191 V C -1.222 175.005 176.094 0.222 0.000 1.061 191 V CA -0.586 61.796 62.300 0.137 0.000 0.931 191 V CB 1.512 33.376 31.823 0.068 0.000 1.010 191 V HN 0.883 nan 8.190 nan 0.000 0.433 192 Y N 2.304 122.645 120.300 0.068 0.000 2.562 192 Y HA 0.823 5.373 4.550 -0.001 0.000 0.345 192 Y C -1.779 174.212 175.900 0.150 0.000 1.045 192 Y CA -1.600 56.554 58.100 0.091 0.000 1.028 192 Y CB 1.995 40.485 38.460 0.050 0.000 1.297 192 Y HN 0.851 nan 8.280 nan 0.000 0.463 193 Y N 3.249 123.590 120.300 0.067 0.000 2.338 193 Y HA 0.663 5.213 4.550 -0.001 0.000 0.333 193 Y C -1.717 174.246 175.900 0.105 0.000 0.968 193 Y CA -0.863 57.228 58.100 -0.015 0.000 1.123 193 Y CB 1.320 39.787 38.460 0.013 0.000 1.165 193 Y HN 0.925 nan 8.280 nan 0.000 0.452 194 D N 3.312 123.474 120.400 -0.396 0.000 2.654 194 D HA 0.155 4.795 4.640 -0.001 0.000 0.231 194 D C 0.606 176.708 176.300 -0.331 0.000 1.239 194 D CA -0.192 53.640 54.000 -0.281 0.000 0.790 194 D CB 2.283 43.121 40.800 0.062 0.000 1.480 194 D HN 0.466 nan 8.370 nan 0.000 0.442 195 V N 0.316 120.079 119.914 -0.253 0.000 2.469 195 V HA 0.212 4.332 4.120 -0.001 0.000 0.251 195 V C 0.837 176.878 176.094 -0.088 0.000 1.064 195 V CA 1.686 63.884 62.300 -0.169 0.000 1.066 195 V CB -0.988 30.770 31.823 -0.108 0.000 0.667 195 V HN 0.564 nan 8.190 nan 0.000 0.461 196 A N 1.347 124.140 122.820 -0.045 0.000 2.355 196 A HA 0.832 5.152 4.320 -0.001 0.000 0.324 196 A C -2.678 174.940 177.584 0.056 0.000 1.117 196 A CA -2.006 50.029 52.037 -0.004 0.000 0.785 196 A CB 0.992 19.989 19.000 -0.004 0.000 1.254 196 A HN 0.334 nan 8.150 nan 0.000 0.453 197 P HA 0.382 nan 4.420 nan 0.000 0.275 197 P C 0.032 177.396 177.300 0.108 0.000 1.228 197 P CA 0.066 63.257 63.100 0.152 0.000 0.786 197 P CB 1.022 32.782 31.700 0.099 0.000 0.927 198 A N 2.885 125.771 122.820 0.109 0.000 2.466 198 A HA 0.185 4.504 4.320 -0.001 0.000 0.238 198 A C 0.340 177.936 177.584 0.020 0.000 1.074 198 A CA -0.195 51.823 52.037 -0.031 0.000 0.774 198 A CB -0.583 18.294 19.000 -0.206 0.000 1.015 198 A HN 0.694 nan 8.150 nan 0.000 0.498 199 D N 0.362 120.760 120.400 -0.003 0.000 2.357 199 D HA 0.392 5.032 4.640 -0.001 0.000 0.242 199 D C 1.078 177.388 176.300 0.016 0.000 1.153 199 D CA 0.151 54.157 54.000 0.010 0.000 0.918 199 D CB 0.694 41.495 40.800 0.002 0.000 1.181 199 D HN 0.514 nan 8.370 nan 0.000 0.435 200 A N 1.052 123.885 122.820 0.022 0.000 1.948 200 A HA -0.302 4.017 4.320 -0.001 0.000 0.220 200 A C 1.895 179.490 177.584 0.019 0.000 1.177 200 A CA 1.890 53.942 52.037 0.025 0.000 0.636 200 A CB -0.884 18.130 19.000 0.022 0.000 0.815 200 A HN 0.763 nan 8.150 nan 0.000 0.449 201 E N -1.173 119.034 120.200 0.011 0.000 2.047 201 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 201 E C 2.125 178.729 176.600 0.006 0.000 0.987 201 E CA 1.533 57.938 56.400 0.008 0.000 0.799 201 E CB -0.361 29.341 29.700 0.004 0.000 0.752 201 E HN 0.590 nan 8.360 nan 0.000 0.449 202 T N 1.163 115.713 114.554 -0.006 0.000 2.708 202 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 202 T C 1.691 176.378 174.700 -0.021 0.000 1.037 202 T CA 1.173 63.260 62.100 -0.022 0.000 1.146 202 T CB -0.203 68.633 68.868 -0.054 0.000 0.865 202 T HN 0.186 nan 8.240 nan 0.000 0.435 203 E N 0.636 120.830 120.200 -0.011 0.000 2.118 203 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 203 E C 2.292 178.912 176.600 0.034 0.000 0.992 203 E CA 0.990 57.402 56.400 0.019 0.000 0.804 203 E CB -0.075 29.667 29.700 0.070 0.000 0.741 203 E HN 0.393 nan 8.360 nan 0.000 0.458 204 K N 0.410 120.830 120.400 0.032 0.000 2.057 204 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 204 K C 2.099 178.729 176.600 0.050 0.000 1.050 204 K CA 1.010 57.319 56.287 0.037 0.000 0.935 204 K CB -0.053 32.464 32.500 0.029 0.000 0.715 204 K HN 0.050 nan 8.250 nan 0.000 0.439 205 A N 0.888 123.738 122.820 0.050 0.000 1.933 205 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 205 A C 1.867 179.549 177.584 0.163 0.000 1.175 205 A CA 1.163 53.253 52.037 0.089 0.000 0.628 205 A CB -0.299 18.740 19.000 0.065 0.000 0.814 205 A HN 0.328 nan 8.150 nan 0.000 0.444 206 L N -1.351 119.914 121.223 0.070 0.000 2.607 206 L HA 0.235 4.574 4.340 -0.001 0.000 0.228 206 L C 1.489 178.346 176.870 -0.022 0.000 1.123 206 L CA 0.349 55.182 54.840 -0.011 0.000 0.890 206 L CB -0.099 41.927 42.059 -0.055 0.000 1.103 206 L HN 0.521 nan 8.230 nan 0.000 0.468 207 G N 1.454 110.272 108.800 0.029 0.000 2.305 207 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.287 207 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.287 207 G C 0.326 175.253 174.900 0.044 0.000 1.036 207 G CA 0.316 45.436 45.100 0.033 0.000 0.887 207 G HN 0.483 nan 8.290 nan 0.000 0.505 208 A N -0.175 122.681 122.820 0.061 0.000 2.354 208 A HA 0.648 4.967 4.320 -0.001 0.000 0.281 208 A C 0.433 178.149 177.584 0.219 0.000 1.174 208 A CA 0.018 52.135 52.037 0.133 0.000 0.828 208 A CB 0.545 19.583 19.000 0.063 0.000 1.099 208 A HN 0.569 nan 8.150 nan 0.000 0.516 209 E N 2.396 122.715 120.200 0.197 0.000 2.134 209 E HA 0.279 4.629 4.350 -0.001 0.000 0.278 209 E C -0.105 176.507 176.600 0.019 0.000 0.959 209 E CA -0.625 55.844 56.400 0.116 0.000 0.783 209 E CB 0.701 30.433 29.700 0.052 0.000 1.095 209 E HN 0.671 nan 8.360 nan 0.000 0.399 210 R N 3.584 123.990 120.500 -0.157 0.000 2.389 210 R HA 0.188 4.528 4.340 -0.001 0.000 0.295 210 R C -0.158 175.976 176.300 -0.277 0.000 1.075 210 R CA -0.375 55.370 56.100 -0.591 0.000 1.005 210 R CB 0.634 30.607 30.300 -0.546 0.000 0.987 210 R HN 0.402 nan 8.270 nan 0.000 0.452 211 V N 0.690 120.463 119.914 -0.235 0.000 2.975 211 V HA 0.358 4.477 4.120 -0.001 0.000 0.318 211 V C 0.066 176.167 176.094 0.011 0.000 1.077 211 V CA -0.544 61.712 62.300 -0.073 0.000 1.000 211 V CB 2.055 33.859 31.823 -0.031 0.000 1.066 211 V HN 0.769 nan 8.190 nan 0.000 0.452 212 D N 0.970 121.391 120.400 0.036 0.000 2.367 212 D HA 0.162 4.801 4.640 -0.001 0.000 0.207 212 D C 0.780 177.180 176.300 0.166 0.000 1.034 212 D CA 1.170 55.223 54.000 0.088 0.000 0.861 212 D CB 0.795 41.614 40.800 0.031 0.000 0.943 212 D HN 0.844 nan 8.370 nan 0.000 0.515 213 S N -1.082 114.640 115.700 0.037 0.000 2.570 213 S HA 0.350 4.819 4.470 -0.001 0.000 0.270 213 S C 0.653 174.953 174.600 -0.500 0.000 1.149 213 S CA -0.758 57.339 58.200 -0.173 0.000 0.837 213 S CB 1.253 64.397 63.200 -0.095 0.000 1.124 213 S HN -0.082 nan 8.310 nan 0.000 0.465 214 L N 1.027 121.835 121.223 -0.691 0.000 2.131 214 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 214 L C 2.817 179.571 176.870 -0.192 0.000 1.092 214 L CA 1.784 56.367 54.840 -0.429 0.000 0.759 214 L CB -0.417 41.516 42.059 -0.210 0.000 0.903 214 L HN 0.956 nan 8.230 nan 0.000 0.435 215 E N 0.537 120.619 120.200 -0.196 0.000 2.077 215 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 215 E C 1.955 178.436 176.600 -0.198 0.000 0.989 215 E CA 1.389 57.666 56.400 -0.204 0.000 0.800 215 E CB 0.091 29.707 29.700 -0.140 0.000 0.746 215 E HN 0.515 nan 8.360 nan 0.000 0.452 216 E N 0.390 120.499 120.200 -0.151 0.000 2.110 216 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 216 E C 2.248 178.784 176.600 -0.107 0.000 0.988 216 E CA 0.868 57.202 56.400 -0.110 0.000 0.804 216 E CB -0.079 29.575 29.700 -0.076 0.000 0.745 216 E HN 0.266 nan 8.360 nan 0.000 0.458 217 L N 0.731 121.888 121.223 -0.111 0.000 2.017 217 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 217 L C 2.347 179.159 176.870 -0.097 0.000 1.073 217 L CA 1.695 56.507 54.840 -0.047 0.000 0.745 217 L CB -0.293 41.783 42.059 0.029 0.000 0.894 217 L HN 0.068 nan 8.230 nan 0.000 0.432 218 A N -0.203 122.442 122.820 -0.292 0.000 1.908 218 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 218 A C 2.354 179.768 177.584 -0.283 0.000 1.181 218 A CA 1.990 53.714 52.037 -0.521 0.000 0.627 218 A CB -0.641 17.692 19.000 -1.111 0.000 0.818 218 A HN 0.503 nan 8.150 nan 0.000 0.445 219 R N -1.061 119.308 120.500 -0.218 0.000 2.120 219 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 219 R C 2.109 178.355 176.300 -0.090 0.000 1.123 219 R CA 1.488 57.503 56.100 -0.141 0.000 0.975 219 R CB -0.167 30.063 30.300 -0.117 0.000 0.866 219 R HN 0.468 nan 8.270 nan 0.000 0.446 220 R N -0.408 120.049 120.500 -0.072 0.000 2.290 220 R HA 0.166 4.505 4.340 -0.001 0.000 0.197 220 R C 0.017 176.313 176.300 -0.006 0.000 0.913 220 R CA -0.027 56.053 56.100 -0.033 0.000 1.040 220 R CB 0.754 31.041 30.300 -0.021 0.000 0.992 220 R HN -0.030 nan 8.270 nan 0.000 0.500 221 S N 0.872 116.566 115.700 -0.010 0.000 2.537 221 S HA 0.115 4.585 4.470 -0.001 0.000 0.275 221 S C 0.151 174.770 174.600 0.031 0.000 1.272 221 S CA -0.635 57.583 58.200 0.031 0.000 1.050 221 S CB 1.572 64.802 63.200 0.049 0.000 0.961 221 S HN 0.109 nan 8.310 nan 0.000 0.496 222 D N 0.447 120.896 120.400 0.081 0.000 2.277 222 D HA 0.070 4.710 4.640 -0.001 0.000 0.209 222 D C 0.296 176.585 176.300 -0.018 0.000 0.970 222 D CA 0.645 54.683 54.000 0.063 0.000 0.874 222 D CB 0.414 41.344 40.800 0.218 0.000 0.982 222 D HN 0.417 nan 8.370 nan 0.000 0.504 223 C N 1.353 120.697 119.300 0.073 0.000 2.551 223 C HA 0.449 4.909 4.460 -0.001 0.000 0.332 223 C C -0.684 174.362 174.990 0.093 0.000 1.139 223 C CA -0.597 58.442 59.018 0.035 0.000 1.328 223 C CB 0.683 28.489 27.740 0.110 0.000 1.903 223 C HN -0.126 nan 8.230 nan 0.000 0.459 224 V N 5.062 125.029 119.914 0.089 0.000 2.465 224 V HA 0.548 4.667 4.120 -0.001 0.000 0.279 224 V C 0.447 176.585 176.094 0.073 0.000 1.045 224 V CA 0.107 62.476 62.300 0.114 0.000 0.938 224 V CB 1.774 33.708 31.823 0.186 0.000 0.986 224 V HN 0.907 nan 8.190 nan 0.000 0.467 225 S N 4.659 120.398 115.700 0.065 0.000 2.498 225 S HA 0.522 4.991 4.470 -0.001 0.000 0.324 225 S C -0.679 173.929 174.600 0.013 0.000 1.071 225 S CA -0.565 57.658 58.200 0.038 0.000 1.113 225 S CB 0.992 64.221 63.200 0.047 0.000 0.976 225 S HN 0.468 nan 8.310 nan 0.000 0.462 226 V N 5.007 124.908 119.914 -0.021 0.000 2.385 226 V HA 0.544 4.664 4.120 -0.001 0.000 0.269 226 V C 0.418 176.493 176.094 -0.031 0.000 1.043 226 V CA -0.331 61.939 62.300 -0.050 0.000 0.906 226 V CB 0.965 32.726 31.823 -0.103 0.000 0.995 226 V HN 0.850 nan 8.190 nan 0.000 0.467 227 S N 4.800 120.493 115.700 -0.013 0.000 2.381 227 S HA 0.595 5.064 4.470 -0.001 0.000 0.193 227 S C -0.842 173.762 174.600 0.006 0.000 1.287 227 S CA -0.441 57.757 58.200 -0.004 0.000 1.199 227 S CB 0.642 63.845 63.200 0.004 0.000 1.214 227 S HN 0.876 nan 8.310 nan 0.000 0.444 228 V N 1.665 121.583 119.914 0.006 0.000 3.078 228 V HA 0.828 4.947 4.120 -0.001 0.000 0.311 228 V C -2.895 173.217 176.094 0.030 0.000 1.138 228 V CA -2.512 59.798 62.300 0.017 0.000 1.007 228 V CB 0.810 32.646 31.823 0.021 0.000 1.045 228 V HN 0.476 nan 8.190 nan 0.000 0.432 229 P HA 0.226 nan 4.420 nan 0.000 0.268 229 P C -1.370 175.974 177.300 0.073 0.000 1.204 229 P CA 0.211 63.329 63.100 0.031 0.000 0.768 229 P CB 0.002 31.702 31.700 0.001 0.000 0.842 230 Y N 4.625 124.885 120.300 -0.067 0.000 2.404 230 Y HA 0.429 4.979 4.550 -0.001 0.000 0.344 230 Y C -0.055 175.800 175.900 -0.075 0.000 0.995 230 Y CA -0.059 58.003 58.100 -0.064 0.000 1.201 230 Y CB 0.091 38.514 38.460 -0.062 0.000 1.151 230 Y HN 0.312 nan 8.280 nan 0.000 0.517 231 M N 4.295 123.632 119.600 -0.438 0.000 2.948 231 M HA 0.354 4.833 4.480 -0.001 0.000 0.278 231 M C 0.963 176.981 176.300 -0.469 0.000 1.293 231 M CA -1.041 53.987 55.300 -0.453 0.000 0.777 231 M CB 1.575 34.048 32.600 -0.212 0.000 1.713 231 M HN 0.333 nan 8.290 nan 0.000 0.444 232 K N 0.522 120.738 120.400 -0.306 0.000 2.063 232 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 232 K C 1.842 178.387 176.600 -0.092 0.000 1.048 232 K CA 2.029 58.195 56.287 -0.202 0.000 0.928 232 K CB -1.274 31.143 32.500 -0.139 0.000 0.713 232 K HN 0.597 nan 8.250 nan 0.000 0.442 233 L N 2.001 123.178 121.223 -0.077 0.000 2.353 233 L HA -0.034 4.305 4.340 -0.001 0.000 0.220 233 L C 2.511 179.388 176.870 0.010 0.000 1.133 233 L CA 2.335 57.161 54.840 -0.023 0.000 0.798 233 L CB -1.701 40.344 42.059 -0.023 0.000 0.922 233 L HN 0.737 nan 8.230 nan 0.000 0.445 234 T N -5.030 109.530 114.554 0.010 0.000 3.054 234 T HA 0.139 4.489 4.350 -0.001 0.000 0.255 234 T C 0.757 175.555 174.700 0.163 0.000 1.035 234 T CA 0.053 62.196 62.100 0.073 0.000 0.941 234 T CB -0.800 68.120 68.868 0.087 0.000 1.026 234 T HN 0.695 nan 8.240 nan 0.000 0.533 235 H N 2.363 121.477 119.070 0.074 0.000 2.975 235 H HA 0.033 4.588 4.556 -0.001 0.000 0.303 235 H C 0.116 175.493 175.328 0.083 0.000 1.023 235 H CA 0.861 56.982 56.048 0.122 0.000 1.473 235 H CB -0.119 29.627 29.762 -0.026 0.000 1.498 235 H HN 0.584 nan 8.280 nan 0.000 0.549 236 H N 3.021 121.846 119.070 -0.407 0.000 2.655 236 H HA -0.229 4.326 4.556 -0.001 0.000 0.313 236 H C 1.490 176.740 175.328 -0.129 0.000 1.141 236 H CA 0.146 56.042 56.048 -0.254 0.000 1.138 236 H CB -0.493 29.154 29.762 -0.191 0.000 1.446 236 H HN 0.482 nan 8.280 nan 0.000 0.415 237 L N 0.364 121.577 121.223 -0.016 0.000 2.042 237 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 237 L C 1.008 177.753 176.870 -0.207 0.000 1.076 237 L CA 1.710 56.505 54.840 -0.074 0.000 0.749 237 L CB 0.138 42.152 42.059 -0.075 0.000 0.893 237 L HN 0.272 nan 8.230 nan 0.000 0.432 238 I N 1.617 122.002 120.570 -0.309 0.000 2.287 238 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 238 I C -0.367 175.556 176.117 -0.324 0.000 1.069 238 I CA -0.486 60.494 61.300 -0.534 0.000 1.237 238 I CB -0.556 37.019 38.000 -0.709 0.000 1.418 238 I HN 0.281 nan 8.210 nan 0.000 0.481 239 D N 4.063 124.333 120.400 -0.217 0.000 2.712 239 D HA 0.252 4.891 4.640 -0.001 0.000 0.252 239 D C 0.689 177.034 176.300 0.074 0.000 1.123 239 D CA -0.605 53.362 54.000 -0.056 0.000 1.109 239 D CB 0.722 41.514 40.800 -0.013 0.000 1.313 239 D HN 0.279 nan 8.370 nan 0.000 0.629 240 E N -0.571 119.703 120.200 0.124 0.000 2.097 240 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 240 E C 1.954 178.633 176.600 0.132 0.000 1.000 240 E CA 1.698 58.202 56.400 0.174 0.000 0.804 240 E CB -0.270 29.489 29.700 0.098 0.000 0.740 240 E HN 0.518 nan 8.360 nan 0.000 0.454 241 A N 0.662 123.524 122.820 0.069 0.000 1.933 241 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 241 A C 1.957 179.544 177.584 0.005 0.000 1.175 241 A CA 1.105 53.162 52.037 0.033 0.000 0.628 241 A CB -0.713 18.299 19.000 0.021 0.000 0.814 241 A HN 0.331 nan 8.150 nan 0.000 0.444 242 F N -0.396 119.450 119.950 -0.173 0.000 2.102 242 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 242 F C 1.901 177.545 175.800 -0.259 0.000 1.105 242 F CA 1.853 59.681 58.000 -0.285 0.000 1.239 242 F CB -0.322 38.401 39.000 -0.461 0.000 0.991 242 F HN 0.228 nan 8.300 nan 0.000 0.474 243 F N 0.491 120.510 119.950 0.116 0.000 2.171 243 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 243 F C 2.564 178.318 175.800 -0.077 0.000 1.090 243 F CA 1.025 59.033 58.000 0.013 0.000 1.293 243 F CB -1.607 37.418 39.000 0.041 0.000 1.013 243 F HN 0.051 nan 8.300 nan 0.000 0.486 244 A N -0.107 122.768 122.820 0.091 0.000 1.972 244 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 244 A C 2.353 179.898 177.584 -0.065 0.000 1.169 244 A CA 1.688 53.732 52.037 0.013 0.000 0.635 244 A CB -1.138 17.866 19.000 0.007 0.000 0.810 244 A HN 0.290 nan 8.150 nan 0.000 0.446 245 A N -1.218 121.508 122.820 -0.157 0.000 2.123 245 A HA 0.349 4.669 4.320 -0.001 0.000 0.214 245 A C 1.247 178.679 177.584 -0.252 0.000 1.152 245 A CA 0.095 51.999 52.037 -0.222 0.000 0.728 245 A CB -0.349 18.467 19.000 -0.306 0.000 0.814 245 A HN 0.545 nan 8.150 nan 0.000 0.464 246 M N 0.635 120.085 119.600 -0.250 0.000 2.232 246 M HA 0.128 4.608 4.480 -0.001 0.000 0.321 246 M C 0.042 176.282 176.300 -0.098 0.000 1.101 246 M CA 0.299 55.485 55.300 -0.190 0.000 1.181 246 M CB 0.476 33.020 32.600 -0.095 0.000 1.432 246 M HN 0.119 nan 8.290 nan 0.000 0.457 247 K N 1.671 122.022 120.400 -0.081 0.000 2.295 247 K HA 0.267 4.586 4.320 -0.001 0.000 0.270 247 K C -2.412 174.161 176.600 -0.045 0.000 1.011 247 K CA -1.524 54.729 56.287 -0.057 0.000 0.953 247 K CB -0.191 32.280 32.500 -0.049 0.000 0.956 247 K HN 0.253 nan 8.250 nan 0.000 0.477 248 P HA -0.041 nan 4.420 nan 0.000 0.268 248 P C 0.374 177.646 177.300 -0.046 0.000 1.204 248 P CA 0.631 63.709 63.100 -0.038 0.000 0.768 248 P CB 0.482 32.163 31.700 -0.031 0.000 0.842 249 G N 1.610 110.378 108.800 -0.054 0.000 2.147 249 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.244 249 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.244 249 G C 0.405 175.241 174.900 -0.107 0.000 1.005 249 G CA 0.325 45.382 45.100 -0.072 0.000 0.713 249 G HN 0.724 nan 8.290 nan 0.000 0.515 250 S N -1.101 114.543 115.700 -0.093 0.000 2.652 250 S HA 0.879 5.348 4.470 -0.001 0.000 0.267 250 S C 0.331 174.848 174.600 -0.137 0.000 1.201 250 S CA -0.297 57.834 58.200 -0.116 0.000 0.996 250 S CB 1.540 64.704 63.200 -0.060 0.000 1.054 250 S HN 0.677 nan 8.310 nan 0.000 0.561 251 R N -0.865 119.548 120.500 -0.145 0.000 2.774 251 R HA 0.749 5.088 4.340 -0.001 0.000 0.272 251 R C -1.423 174.851 176.300 -0.043 0.000 1.000 251 R CA -0.614 55.389 56.100 -0.162 0.000 0.906 251 R CB 1.828 31.899 30.300 -0.380 0.000 1.227 251 R HN 0.714 nan 8.270 nan 0.000 0.468 252 I N 1.348 121.914 120.570 -0.008 0.000 2.752 252 I HA 0.540 4.709 4.170 -0.001 0.000 0.295 252 I C -1.425 174.703 176.117 0.017 0.000 1.219 252 I CA -0.928 60.404 61.300 0.055 0.000 1.030 252 I CB 2.255 40.359 38.000 0.172 0.000 1.259 252 I HN 0.530 nan 8.210 nan 0.000 0.423 253 V N 3.337 123.260 119.914 0.015 0.000 2.914 253 V HA 0.747 4.866 4.120 -0.001 0.000 0.314 253 V C -1.392 174.687 176.094 -0.025 0.000 1.084 253 V CA -0.462 61.836 62.300 -0.003 0.000 0.963 253 V CB 1.918 33.749 31.823 0.014 0.000 1.025 253 V HN 0.809 nan 8.190 nan 0.000 0.432 254 N N 1.656 120.323 118.700 -0.055 0.000 2.430 254 N HA 0.562 5.301 4.740 -0.001 0.000 0.290 254 N C 0.028 175.472 175.510 -0.110 0.000 1.063 254 N CA 0.253 53.248 53.050 -0.092 0.000 0.883 254 N CB 2.329 40.736 38.487 -0.134 0.000 1.465 254 N HN 1.048 nan 8.380 nan 0.000 0.493 255 T N -0.060 114.443 114.554 -0.085 0.000 3.145 255 T HA 0.503 4.853 4.350 -0.001 0.000 0.281 255 T C 0.900 175.551 174.700 -0.082 0.000 1.003 255 T CA 0.217 62.268 62.100 -0.082 0.000 0.901 255 T CB 0.387 69.243 68.868 -0.021 0.000 1.112 255 T HN 0.331 nan 8.240 nan 0.000 0.535 256 A N 2.347 125.106 122.820 -0.102 0.000 2.712 256 A HA 0.696 5.016 4.320 -0.001 0.000 0.211 256 A C 0.725 178.238 177.584 -0.118 0.000 1.877 256 A CA -0.069 51.924 52.037 -0.075 0.000 0.686 256 A CB 0.300 19.264 19.000 -0.060 0.000 1.308 256 A HN 0.311 nan 8.150 nan 0.000 0.498 257 R N -1.546 118.844 120.500 -0.184 0.000 2.750 257 R HA 0.421 4.760 4.340 -0.001 0.000 0.281 257 R C 1.125 177.200 176.300 -0.376 0.000 0.972 257 R CA 0.068 55.986 56.100 -0.303 0.000 0.912 257 R CB 1.076 31.105 30.300 -0.453 0.000 1.187 257 R HN 0.559 nan 8.270 nan 0.000 0.464 258 G N 2.421 111.002 108.800 -0.366 0.000 2.491 258 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 258 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 258 G C -1.153 173.548 174.900 -0.331 0.000 1.180 258 G CA 0.761 45.669 45.100 -0.319 0.000 0.774 258 G HN 0.405 nan 8.290 nan 0.000 0.562 259 P HA 0.063 nan 4.420 nan 0.000 0.239 259 P C 1.712 178.858 177.300 -0.258 0.000 1.184 259 P CA 0.111 63.008 63.100 -0.338 0.000 0.760 259 P CB 0.090 31.631 31.700 -0.265 0.000 0.884 260 V N -0.612 119.143 119.914 -0.265 0.000 2.490 260 V HA -0.152 3.967 4.120 -0.001 0.000 0.250 260 V C 1.363 177.378 176.094 -0.131 0.000 1.061 260 V CA 1.290 63.515 62.300 -0.125 0.000 1.064 260 V CB -0.614 31.145 31.823 -0.107 0.000 0.670 260 V HN 0.108 nan 8.190 nan 0.000 0.461 261 I N 0.207 120.689 120.570 -0.146 0.000 2.336 261 I HA 0.215 4.384 4.170 -0.001 0.000 0.292 261 I C 0.494 176.537 176.117 -0.123 0.000 0.991 261 I CA -0.107 61.123 61.300 -0.117 0.000 1.227 261 I CB 1.575 39.539 38.000 -0.061 0.000 1.366 261 I HN 0.025 nan 8.210 nan 0.000 0.466 262 S N 5.186 120.761 115.700 -0.208 0.000 2.509 262 S HA -0.040 4.429 4.470 -0.001 0.000 0.287 262 S C 1.088 175.608 174.600 -0.135 0.000 1.248 262 S CA -0.049 57.905 58.200 -0.409 0.000 1.089 262 S CB 0.564 63.421 63.200 -0.573 0.000 0.900 262 S HN 0.755 nan 8.310 nan 0.000 0.496 263 Q N 3.564 123.306 119.800 -0.096 0.000 2.096 263 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 263 Q C 0.811 176.813 176.000 0.004 0.000 0.982 263 Q CA 2.297 58.097 55.803 -0.006 0.000 0.850 263 Q CB -0.097 28.693 28.738 0.087 0.000 0.901 263 Q HN 0.813 nan 8.270 nan 0.000 0.422 264 D N -0.007 120.399 120.400 0.010 0.000 2.144 264 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 264 D C 1.711 177.992 176.300 -0.033 0.000 0.978 264 D CA 1.289 55.292 54.000 0.005 0.000 0.833 264 D CB -0.284 40.537 40.800 0.034 0.000 0.961 264 D HN 0.427 nan 8.370 nan 0.000 0.470 265 A N 0.650 123.454 122.820 -0.027 0.000 1.930 265 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 265 A C 2.141 179.606 177.584 -0.197 0.000 1.175 265 A CA 0.908 52.954 52.037 0.016 0.000 0.627 265 A CB -0.683 18.434 19.000 0.195 0.000 0.815 265 A HN 0.240 nan 8.150 nan 0.000 0.443 266 L N -0.000 121.090 121.223 -0.221 0.000 1.994 266 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 266 L C 2.259 178.915 176.870 -0.357 0.000 1.071 266 L CA 1.856 56.404 54.840 -0.486 0.000 0.745 266 L CB -0.420 41.532 42.059 -0.178 0.000 0.892 266 L HN 0.428 nan 8.230 nan 0.000 0.431 267 I N -0.290 120.171 120.570 -0.181 0.000 2.163 267 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 267 I C 2.609 178.641 176.117 -0.142 0.000 1.085 267 I CA 1.380 62.604 61.300 -0.126 0.000 1.347 267 I CB -0.668 37.296 38.000 -0.059 0.000 1.044 267 I HN 0.397 nan 8.210 nan 0.000 0.408 268 A N 0.555 123.291 122.820 -0.139 0.000 1.933 268 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 268 A C 2.504 179.996 177.584 -0.155 0.000 1.175 268 A CA 1.902 53.869 52.037 -0.116 0.000 0.628 268 A CB -0.836 18.119 19.000 -0.075 0.000 0.814 268 A HN 0.453 nan 8.150 nan 0.000 0.444 269 A N -0.646 122.010 122.820 -0.272 0.000 1.969 269 A HA 0.078 4.397 4.320 -0.001 0.000 0.218 269 A C 2.129 179.576 177.584 -0.227 0.000 1.169 269 A CA 1.335 53.192 52.037 -0.299 0.000 0.635 269 A CB -0.451 18.182 19.000 -0.612 0.000 0.810 269 A HN 0.464 nan 8.150 nan 0.000 0.445 270 L N -0.840 120.249 121.223 -0.223 0.000 2.072 270 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 270 L C 2.485 179.290 176.870 -0.109 0.000 1.079 270 L CA 1.353 56.103 54.840 -0.151 0.000 0.752 270 L CB -0.339 41.637 42.059 -0.138 0.000 0.906 270 L HN 0.267 nan 8.230 nan 0.000 0.436 271 K N -0.142 120.196 120.400 -0.103 0.000 2.152 271 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 271 K C 2.206 178.766 176.600 -0.066 0.000 1.048 271 K CA 1.717 57.959 56.287 -0.077 0.000 0.933 271 K CB -0.170 32.290 32.500 -0.067 0.000 0.721 271 K HN 0.370 nan 8.250 nan 0.000 0.447 272 S N -0.976 114.681 115.700 -0.071 0.000 2.528 272 S HA 0.076 4.545 4.470 -0.001 0.000 0.219 272 S C 1.437 176.006 174.600 -0.053 0.000 0.985 272 S CA 0.592 58.758 58.200 -0.056 0.000 0.914 272 S CB 0.389 63.558 63.200 -0.052 0.000 0.776 272 S HN 0.440 nan 8.310 nan 0.000 0.526 273 G N 1.576 110.339 108.800 -0.063 0.000 2.176 273 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.253 273 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.253 273 G C 0.812 175.678 174.900 -0.057 0.000 0.979 273 G CA 0.670 45.736 45.100 -0.056 0.000 0.641 273 G HN 0.615 nan 8.290 nan 0.000 0.530 274 K N 0.333 120.696 120.400 -0.061 0.000 2.032 274 K HA 0.102 4.421 4.320 -0.001 0.000 0.209 274 K C 1.197 177.764 176.600 -0.054 0.000 1.048 274 K CA 1.290 57.547 56.287 -0.049 0.000 0.927 274 K CB -0.311 32.166 32.500 -0.039 0.000 0.712 274 K HN 0.501 nan 8.250 nan 0.000 0.441 275 L N 1.752 122.924 121.223 -0.085 0.000 2.289 275 L HA 0.211 4.550 4.340 -0.001 0.000 0.285 275 L C 1.046 177.862 176.870 -0.091 0.000 1.049 275 L CA -0.583 54.205 54.840 -0.087 0.000 0.804 275 L CB 1.308 43.294 42.059 -0.122 0.000 1.195 275 L HN 0.144 nan 8.230 nan 0.000 0.428 276 L N 2.588 123.751 121.223 -0.101 0.000 2.072 276 L HA 0.057 4.396 4.340 -0.001 0.000 0.205 276 L C 0.798 177.610 176.870 -0.096 0.000 1.079 276 L CA 1.227 56.004 54.840 -0.104 0.000 0.752 276 L CB 0.143 42.115 42.059 -0.145 0.000 0.906 276 L HN 0.776 nan 8.230 nan 0.000 0.436 277 S N -1.917 113.712 115.700 -0.118 0.000 2.588 277 S HA 0.869 5.338 4.470 -0.001 0.000 0.269 277 S C -0.809 173.739 174.600 -0.086 0.000 1.157 277 S CA -0.399 57.747 58.200 -0.091 0.000 0.824 277 S CB 1.370 64.484 63.200 -0.144 0.000 1.126 277 S HN 0.515 nan 8.310 nan 0.000 0.464 278 A N -0.030 122.759 122.820 -0.053 0.000 2.572 278 A HA 0.954 5.273 4.320 -0.001 0.000 0.295 278 A C -0.282 177.289 177.584 -0.021 0.000 1.072 278 A CA -0.457 51.557 52.037 -0.039 0.000 0.691 278 A CB 1.452 20.430 19.000 -0.036 0.000 1.291 278 A HN 1.873 nan 8.150 nan 0.000 0.404 279 G N 0.544 109.334 108.800 -0.017 0.000 2.683 279 G HA2 0.591 4.550 3.960 -0.001 0.000 0.299 279 G HA3 0.591 4.550 3.960 -0.001 0.000 0.299 279 G C -1.222 173.664 174.900 -0.023 0.000 1.432 279 G CA -0.384 44.715 45.100 -0.002 0.000 0.978 279 G HN 0.656 nan 8.290 nan 0.000 0.513 280 L N 2.177 123.377 121.223 -0.038 0.000 2.343 280 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 280 L C 0.345 177.104 176.870 -0.186 0.000 0.996 280 L CA -0.743 53.998 54.840 -0.166 0.000 0.831 280 L CB 2.315 44.207 42.059 -0.279 0.000 1.232 280 L HN 0.609 nan 8.230 nan 0.000 0.413 281 D N 1.664 121.949 120.400 -0.192 0.000 2.305 281 D HA 0.015 4.654 4.640 -0.001 0.000 0.206 281 D C 0.211 176.306 176.300 -0.343 0.000 0.974 281 D CA 0.482 54.399 54.000 -0.139 0.000 0.871 281 D CB 0.710 41.473 40.800 -0.061 0.000 0.947 281 D HN 0.253 nan 8.370 nan 0.000 0.516 282 V N -1.195 118.370 119.914 -0.581 0.000 2.769 282 V HA 0.696 4.816 4.120 -0.001 0.000 0.312 282 V C -1.202 174.469 176.094 -0.705 0.000 1.061 282 V CA -0.930 61.008 62.300 -0.605 0.000 0.931 282 V CB 1.702 33.196 31.823 -0.550 0.000 1.010 282 V HN 0.014 nan 8.190 nan 0.000 0.433 283 H N 0.967 119.948 119.070 -0.149 0.000 2.679 283 H HA 0.453 5.008 4.556 -0.001 0.000 0.360 283 H C 0.616 175.848 175.328 -0.160 0.000 1.105 283 H CA -0.072 55.915 56.048 -0.101 0.000 1.196 283 H CB 2.318 32.067 29.762 -0.022 0.000 1.636 283 H HN 0.883 nan 8.280 nan 0.000 0.531 284 E N 2.217 122.328 120.200 -0.148 0.000 2.097 284 E HA -0.165 4.185 4.350 -0.001 0.000 0.196 284 E C -0.086 176.156 176.600 -0.597 0.000 1.000 284 E CA 1.541 57.662 56.400 -0.465 0.000 0.804 284 E CB 0.119 29.403 29.700 -0.693 0.000 0.740 284 E HN 0.602 nan 8.360 nan 0.000 0.454 285 F N 0.947 120.947 119.950 0.084 0.000 2.850 285 F HA 0.278 4.804 4.527 -0.001 0.000 0.306 285 F C 0.179 176.020 175.800 0.068 0.000 1.162 285 F CA -0.603 57.440 58.000 0.072 0.000 1.327 285 F CB 0.264 39.301 39.000 0.061 0.000 0.953 285 F HN -0.110 nan 8.300 nan 0.000 0.507 286 E N 3.644 123.942 120.200 0.164 0.000 2.608 286 E HA -0.086 4.263 4.350 -0.001 0.000 0.259 286 E C -1.228 175.451 176.600 0.133 0.000 0.951 286 E CA -0.673 55.815 56.400 0.146 0.000 0.945 286 E CB 0.648 30.445 29.700 0.162 0.000 0.916 286 E HN 0.129 nan 8.360 nan 0.000 0.477 287 P HA 0.026 nan 4.420 nan 0.000 0.256 287 P C -0.622 176.694 177.300 0.028 0.000 1.384 287 P CA 0.054 63.194 63.100 0.065 0.000 0.879 287 P CB 0.378 32.114 31.700 0.059 0.000 1.403 288 Q N 1.202 121.042 119.800 0.066 0.000 2.361 288 Q HA 0.242 4.581 4.340 -0.001 0.000 0.250 288 Q C -0.589 175.430 176.000 0.032 0.000 1.023 288 Q CA -0.380 55.452 55.803 0.048 0.000 0.915 288 Q CB 0.332 29.117 28.738 0.079 0.000 1.238 288 Q HN -0.117 nan 8.270 nan 0.000 0.451 289 V N 3.333 123.201 119.914 -0.077 0.000 2.686 289 V HA 0.141 4.260 4.120 -0.001 0.000 0.295 289 V C 0.420 176.519 176.094 0.009 0.000 1.055 289 V CA -0.361 61.861 62.300 -0.129 0.000 1.050 289 V CB 1.490 33.163 31.823 -0.251 0.000 0.984 289 V HN 0.861 nan 8.190 nan 0.000 0.482 290 S N 3.293 119.037 115.700 0.073 0.000 2.509 290 S HA 0.077 4.547 4.470 -0.001 0.000 0.287 290 S C 1.152 175.774 174.600 0.037 0.000 1.248 290 S CA -0.229 58.019 58.200 0.079 0.000 1.089 290 S CB 0.078 63.343 63.200 0.108 0.000 0.900 290 S HN 0.731 nan 8.310 nan 0.000 0.496 291 K N 3.604 124.016 120.400 0.021 0.000 2.148 291 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 291 K C 1.976 178.580 176.600 0.006 0.000 1.050 291 K CA 1.447 57.739 56.287 0.008 0.000 0.942 291 K CB 0.011 32.510 32.500 -0.000 0.000 0.724 291 K HN 0.700 nan 8.250 nan 0.000 0.446 292 E N 0.676 120.880 120.200 0.008 0.000 2.077 292 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 292 E C 1.945 178.543 176.600 -0.004 0.000 0.989 292 E CA 0.930 57.329 56.400 -0.001 0.000 0.800 292 E CB -0.008 29.691 29.700 -0.002 0.000 0.746 292 E HN 0.247 nan 8.360 nan 0.000 0.452 293 L N 0.522 121.751 121.223 0.010 0.000 2.056 293 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 293 L C 2.440 179.317 176.870 0.011 0.000 1.078 293 L CA 0.779 55.626 54.840 0.011 0.000 0.749 293 L CB -0.343 41.738 42.059 0.037 0.000 0.901 293 L HN 0.162 nan 8.230 nan 0.000 0.433 294 I N -0.262 120.319 120.570 0.018 0.000 2.163 294 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 294 I C 2.351 178.472 176.117 0.006 0.000 1.085 294 I CA 1.182 62.492 61.300 0.017 0.000 1.347 294 I CB -0.264 37.745 38.000 0.014 0.000 1.044 294 I HN 0.252 nan 8.210 nan 0.000 0.408 295 E N 0.444 120.642 120.200 -0.004 0.000 2.478 295 E HA 0.005 4.354 4.350 -0.001 0.000 0.198 295 E C 0.810 177.392 176.600 -0.030 0.000 1.046 295 E CA 0.483 56.876 56.400 -0.011 0.000 0.870 295 E CB -0.070 29.623 29.700 -0.012 0.000 0.818 295 E HN 0.490 nan 8.360 nan 0.000 0.527 296 M N -0.236 119.338 119.600 -0.044 0.000 2.159 296 M HA 0.120 4.599 4.480 -0.001 0.000 0.293 296 M C 1.585 177.802 176.300 -0.138 0.000 1.186 296 M CA 0.002 55.247 55.300 -0.091 0.000 1.073 296 M CB 0.817 33.365 32.600 -0.087 0.000 1.419 296 M HN -0.298 nan 8.290 nan 0.000 0.490 297 K N -0.133 120.083 120.400 -0.307 0.000 2.044 297 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 297 K C 0.566 176.853 176.600 -0.522 0.000 1.049 297 K CA 1.255 57.179 56.287 -0.605 0.000 0.945 297 K CB 0.087 31.810 32.500 -1.294 0.000 0.724 297 K HN 0.607 nan 8.250 nan 0.000 0.440 298 H N -0.197 118.780 119.070 -0.153 0.000 2.467 298 H HA 0.210 4.765 4.556 -0.001 0.000 0.275 298 H C -1.198 174.089 175.328 -0.069 0.000 1.131 298 H CA -0.621 55.358 56.048 -0.115 0.000 0.989 298 H CB 0.786 30.451 29.762 -0.161 0.000 1.696 298 H HN -0.168 nan 8.280 nan 0.000 0.574 299 V N 1.806 121.747 119.914 0.044 0.000 2.357 299 V HA 0.163 4.282 4.120 -0.001 0.000 0.284 299 V C 0.423 176.551 176.094 0.056 0.000 1.018 299 V CA -0.707 61.613 62.300 0.034 0.000 0.841 299 V CB 1.386 33.218 31.823 0.015 0.000 0.991 299 V HN 0.326 nan 8.190 nan 0.000 0.437 300 T N 7.370 121.956 114.554 0.054 0.000 2.794 300 T HA 0.623 4.973 4.350 -0.001 0.000 0.296 300 T C -0.268 174.493 174.700 0.101 0.000 0.949 300 T CA -0.003 62.142 62.100 0.075 0.000 1.101 300 T CB 0.241 69.137 68.868 0.047 0.000 0.905 300 T HN 0.387 nan 8.240 nan 0.000 0.516 301 L N 3.985 125.289 121.223 0.134 0.000 2.406 301 L HA 0.595 4.934 4.340 -0.001 0.000 0.272 301 L C 0.436 177.418 176.870 0.188 0.000 0.980 301 L CA -0.865 54.088 54.840 0.188 0.000 0.831 301 L CB 2.074 44.241 42.059 0.179 0.000 1.253 301 L HN 0.713 nan 8.230 nan 0.000 0.406 302 T N -2.802 111.885 114.554 0.222 0.000 2.916 302 T HA 0.400 4.749 4.350 -0.001 0.000 0.292 302 T C 0.321 175.157 174.700 0.227 0.000 1.064 302 T CA -0.641 61.565 62.100 0.178 0.000 1.011 302 T CB 1.773 70.721 68.868 0.133 0.000 1.152 302 T HN 0.525 nan 8.240 nan 0.000 0.510 303 T N 0.008 114.656 114.554 0.157 0.000 3.843 303 T HA 0.156 4.505 4.350 -0.001 0.000 0.227 303 T C 0.503 175.345 174.700 0.237 0.000 1.043 303 T CA -0.321 61.878 62.100 0.166 0.000 1.012 303 T CB -1.158 67.768 68.868 0.096 0.000 1.279 303 T HN 0.933 nan 8.240 nan 0.000 0.730 304 H N 1.424 120.580 119.070 0.144 0.000 2.527 304 H HA -0.168 4.387 4.556 -0.001 0.000 0.321 304 H C 0.571 175.943 175.328 0.073 0.000 1.092 304 H CA 0.732 56.840 56.048 0.100 0.000 1.118 304 H CB -1.591 28.236 29.762 0.107 0.000 1.536 304 H HN 0.940 nan 8.280 nan 0.000 0.407 305 I N -3.208 117.488 120.570 0.209 0.000 3.883 305 I HA 0.267 4.436 4.170 -0.001 0.000 0.326 305 I C 2.188 178.352 176.117 0.077 0.000 1.283 305 I CA 0.342 61.708 61.300 0.109 0.000 1.161 305 I CB 0.102 38.126 38.000 0.039 0.000 1.012 305 I HN 0.245 nan 8.210 nan 0.000 0.421 306 G N 2.310 111.191 108.800 0.136 0.000 2.681 306 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.220 306 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.220 306 G C 1.433 176.346 174.900 0.023 0.000 1.210 306 G CA 1.158 46.307 45.100 0.082 0.000 0.783 306 G HN 0.570 nan 8.290 nan 0.000 0.609 307 G N -0.983 107.838 108.800 0.035 0.000 3.189 307 G HA2 0.325 4.284 3.960 -0.001 0.000 0.225 307 G HA3 0.325 4.284 3.960 -0.001 0.000 0.225 307 G C 0.215 175.012 174.900 -0.172 0.000 1.159 307 G CA 0.055 45.121 45.100 -0.056 0.000 0.763 307 G HN 0.337 nan 8.290 nan 0.000 0.549 308 V N 1.766 121.619 119.914 -0.101 0.000 2.287 308 V HA 0.577 4.696 4.120 -0.001 0.000 0.246 308 V C 0.382 176.317 176.094 -0.264 0.000 1.165 308 V CA 0.107 62.342 62.300 -0.109 0.000 1.088 308 V CB -0.482 31.384 31.823 0.072 0.000 1.242 308 V HN 0.431 nan 8.190 nan 0.000 0.497 309 A N 3.773 126.227 122.820 -0.610 0.000 2.547 309 A HA 0.710 5.030 4.320 -0.001 0.000 0.297 309 A C 0.494 177.586 177.584 -0.821 0.000 1.056 309 A CA -0.638 51.089 52.037 -0.516 0.000 0.688 309 A CB 1.123 19.903 19.000 -0.366 0.000 1.282 309 A HN 0.463 nan 8.150 nan 0.000 0.400 310 I N 0.555 120.853 120.570 -0.453 0.000 2.248 310 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 310 I C 2.105 177.936 176.117 -0.477 0.000 1.107 310 I CA 1.746 62.854 61.300 -0.321 0.000 1.373 310 I CB -0.060 37.893 38.000 -0.079 0.000 1.055 310 I HN 0.864 nan 8.210 nan 0.000 0.418 311 E N 0.244 120.146 120.200 -0.498 0.000 2.153 311 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 311 E C 2.146 178.493 176.600 -0.422 0.000 0.988 311 E CA 1.593 57.715 56.400 -0.464 0.000 0.811 311 E CB -0.410 29.085 29.700 -0.343 0.000 0.746 311 E HN 0.417 nan 8.360 nan 0.000 0.466 312 T N 0.598 114.792 114.554 -0.600 0.000 2.708 312 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 312 T C 1.282 175.501 174.700 -0.803 0.000 1.037 312 T CA 1.205 62.865 62.100 -0.734 0.000 1.146 312 T CB -0.346 67.985 68.868 -0.894 0.000 0.865 312 T HN 0.094 nan 8.240 nan 0.000 0.435 313 F N 1.107 120.729 119.950 -0.546 0.000 2.186 313 F HA 0.011 4.538 4.527 -0.001 0.000 0.299 313 F C 2.422 178.054 175.800 -0.280 0.000 1.090 313 F CA 0.221 57.956 58.000 -0.441 0.000 1.307 313 F CB -1.318 37.420 39.000 -0.438 0.000 1.019 313 F HN 0.386 nan 8.300 nan 0.000 0.489 314 H N -0.563 118.339 119.070 -0.280 0.000 2.319 314 H HA -0.188 4.367 4.556 -0.001 0.000 0.299 314 H C 2.051 177.347 175.328 -0.052 0.000 1.092 314 H CA 1.592 57.564 56.048 -0.125 0.000 1.302 314 H CB -0.017 29.678 29.762 -0.111 0.000 1.373 314 H HN 0.174 nan 8.280 nan 0.000 0.497 315 E N 0.666 120.878 120.200 0.020 0.000 2.150 315 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 315 E C 1.899 178.579 176.600 0.133 0.000 0.985 315 E CA 0.568 56.981 56.400 0.022 0.000 0.814 315 E CB -0.221 29.443 29.700 -0.059 0.000 0.752 315 E HN 0.213 nan 8.360 nan 0.000 0.466 316 F N 1.417 121.391 119.950 0.040 0.000 2.095 316 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 316 F C 2.124 177.920 175.800 -0.006 0.000 1.104 316 F CA 1.451 59.470 58.000 0.032 0.000 1.232 316 F CB -0.892 38.153 39.000 0.075 0.000 0.987 316 F HN 0.188 nan 8.300 nan 0.000 0.475 317 E N -0.432 119.882 120.200 0.190 0.000 2.072 317 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 317 E C 2.382 179.003 176.600 0.034 0.000 0.985 317 E CA 0.834 57.263 56.400 0.048 0.000 0.801 317 E CB -0.253 29.452 29.700 0.008 0.000 0.750 317 E HN 0.299 nan 8.360 nan 0.000 0.452 318 R N 0.983 121.524 120.500 0.068 0.000 2.073 318 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 318 R C 2.410 178.750 176.300 0.067 0.000 1.134 318 R CA 1.059 57.202 56.100 0.071 0.000 0.952 318 R CB -0.197 30.149 30.300 0.077 0.000 0.850 318 R HN 0.137 nan 8.270 nan 0.000 0.433 319 L N 0.196 121.463 121.223 0.074 0.000 2.046 319 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 319 L C 2.745 179.629 176.870 0.022 0.000 1.077 319 L CA 1.955 56.829 54.840 0.057 0.000 0.747 319 L CB -0.781 41.321 42.059 0.070 0.000 0.896 319 L HN 0.458 nan 8.230 nan 0.000 0.432 320 T N -2.608 111.944 114.554 -0.002 0.000 2.708 320 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 320 T C 1.831 176.497 174.700 -0.057 0.000 1.037 320 T CA 1.304 63.372 62.100 -0.054 0.000 1.146 320 T CB -0.363 68.453 68.868 -0.087 0.000 0.865 320 T HN 0.172 nan 8.240 nan 0.000 0.435 321 M N 0.985 120.530 119.600 -0.093 0.000 2.132 321 M HA -0.058 4.422 4.480 -0.001 0.000 0.263 321 M C 2.733 179.164 176.300 0.218 0.000 1.065 321 M CA 1.841 57.086 55.300 -0.092 0.000 1.122 321 M CB -0.853 31.673 32.600 -0.124 0.000 1.365 321 M HN 0.309 nan 8.290 nan 0.000 0.411 322 T N 0.349 114.998 114.554 0.158 0.000 2.746 322 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 322 T C 1.406 176.210 174.700 0.174 0.000 1.039 322 T CA 1.591 63.799 62.100 0.179 0.000 1.142 322 T CB -0.568 68.376 68.868 0.126 0.000 0.866 322 T HN 0.448 nan 8.240 nan 0.000 0.444 323 N N 0.654 119.423 118.700 0.115 0.000 2.061 323 N HA -0.054 4.685 4.740 -0.001 0.000 0.193 323 N C 1.769 177.378 175.510 0.165 0.000 1.030 323 N CA 1.210 54.314 53.050 0.090 0.000 0.856 323 N CB -0.273 38.207 38.487 -0.012 0.000 1.023 323 N HN 0.325 nan 8.380 nan 0.000 0.424 324 I N 0.279 120.964 120.570 0.192 0.000 2.353 324 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 324 I C 2.074 178.405 176.117 0.356 0.000 1.119 324 I CA 0.788 62.223 61.300 0.225 0.000 1.417 324 I CB -0.242 37.841 38.000 0.137 0.000 1.078 324 I HN 0.200 nan 8.210 nan 0.000 0.421 325 D N 1.355 122.030 120.400 0.458 0.000 2.092 325 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 325 D C 2.321 178.810 176.300 0.314 0.000 0.994 325 D CA 1.618 55.904 54.000 0.476 0.000 0.828 325 D CB -0.006 41.037 40.800 0.404 0.000 0.963 325 D HN 0.178 nan 8.370 nan 0.000 0.450 326 R N -0.961 119.697 120.500 0.263 0.000 2.094 326 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 326 R C 2.471 178.921 176.300 0.250 0.000 1.137 326 R CA 1.442 57.673 56.100 0.218 0.000 0.943 326 R CB -0.594 29.825 30.300 0.199 0.000 0.850 326 R HN 0.225 nan 8.270 nan 0.000 0.433 327 F N 0.539 120.564 119.950 0.125 0.000 2.259 327 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 327 F C 1.721 177.593 175.800 0.119 0.000 1.088 327 F CA 1.235 59.300 58.000 0.109 0.000 1.358 327 F CB 0.226 39.284 39.000 0.097 0.000 1.040 327 F HN -0.075 nan 8.300 nan 0.000 0.505 328 L N -1.404 119.961 121.223 0.238 0.000 2.575 328 L HA 0.089 4.428 4.340 -0.001 0.000 0.228 328 L C 1.537 178.482 176.870 0.124 0.000 1.075 328 L CA 0.309 55.251 54.840 0.171 0.000 0.867 328 L CB 0.108 42.354 42.059 0.312 0.000 1.097 328 L HN 0.096 nan 8.230 nan 0.000 0.485 329 L N -1.551 119.752 121.223 0.133 0.000 2.685 329 L HA 0.133 4.472 4.340 -0.001 0.000 0.235 329 L C 1.713 178.597 176.870 0.023 0.000 1.070 329 L CA 0.287 55.151 54.840 0.040 0.000 0.888 329 L CB 0.360 42.405 42.059 -0.025 0.000 1.203 329 L HN 0.161 nan 8.230 nan 0.000 0.499 330 Q N 0.020 119.851 119.800 0.052 0.000 2.281 330 Q HA 0.217 4.556 4.340 -0.001 0.000 0.215 330 Q C 1.040 177.056 176.000 0.026 0.000 0.867 330 Q CA 0.470 56.297 55.803 0.040 0.000 0.940 330 Q CB 1.099 29.877 28.738 0.067 0.000 1.111 330 Q HN 0.445 nan 8.270 nan 0.000 0.513 331 G N 2.158 110.962 108.800 0.006 0.000 2.221 331 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.265 331 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.265 331 G C -0.246 174.659 174.900 0.008 0.000 1.041 331 G CA 0.502 45.589 45.100 -0.021 0.000 0.807 331 G HN 0.156 nan 8.290 nan 0.000 0.502 332 K N 0.088 120.520 120.400 0.054 0.000 2.259 332 K HA 0.553 4.872 4.320 -0.001 0.000 0.249 332 K C -2.555 174.156 176.600 0.185 0.000 0.942 332 K CA -2.305 54.040 56.287 0.097 0.000 0.816 332 K CB 2.267 34.826 32.500 0.098 0.000 1.155 332 K HN -0.038 nan 8.250 nan 0.000 0.428 333 P HA 0.066 nan 4.420 nan 0.000 0.272 333 P C -0.488 176.952 177.300 0.232 0.000 1.230 333 P CA -0.360 62.901 63.100 0.269 0.000 0.788 333 P CB 0.427 32.226 31.700 0.165 0.000 0.949 334 L N 1.585 122.921 121.223 0.188 0.000 2.529 334 L HA -0.055 4.284 4.340 -0.001 0.000 0.287 334 L C 1.895 178.781 176.870 0.027 0.000 1.241 334 L CA 0.149 55.007 54.840 0.030 0.000 0.857 334 L CB -0.246 41.722 42.059 -0.153 0.000 1.113 334 L HN 0.402 nan 8.230 nan 0.000 0.504 335 L N 1.383 122.615 121.223 0.015 0.000 2.131 335 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 335 L C 1.217 178.080 176.870 -0.013 0.000 1.087 335 L CA 1.167 56.015 54.840 0.013 0.000 0.767 335 L CB -0.336 41.736 42.059 0.022 0.000 0.917 335 L HN 0.853 nan 8.230 nan 0.000 0.441 336 T N -2.816 111.708 114.554 -0.050 0.000 3.585 336 T HA 0.347 4.696 4.350 -0.001 0.000 0.252 336 T C -2.588 172.033 174.700 -0.130 0.000 1.382 336 T CA -1.575 60.483 62.100 -0.071 0.000 1.584 336 T CB 0.281 69.110 68.868 -0.066 0.000 0.892 336 T HN -0.136 nan 8.240 nan 0.000 0.671 337 P HA 0.502 nan 4.420 nan 0.000 0.272 337 P C -0.698 176.541 177.300 -0.102 0.000 1.223 337 P CA -0.176 62.843 63.100 -0.134 0.000 0.784 337 P CB 0.867 32.521 31.700 -0.076 0.000 0.923 338 A N 1.508 124.262 122.820 -0.109 0.000 2.381 338 A HA 0.741 5.060 4.320 -0.001 0.000 0.299 338 A C 0.279 177.866 177.584 0.006 0.000 1.049 338 A CA 0.040 52.063 52.037 -0.023 0.000 0.715 338 A CB 0.994 19.979 19.000 -0.025 0.000 1.222 338 A HN 0.896 nan 8.150 nan 0.000 0.428 339 G N 1.413 110.224 108.800 0.018 0.000 2.508 339 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.220 339 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.220 339 G C 0.140 175.038 174.900 -0.003 0.000 1.287 339 G CA 0.055 45.162 45.100 0.011 0.000 0.916 339 G HN 1.204 nan 8.290 nan 0.000 0.574 340 K N -0.329 120.071 120.400 -0.000 0.000 2.382 340 K HA 0.475 4.794 4.320 -0.001 0.000 0.275 340 K C 0.164 176.673 176.600 -0.152 0.000 1.009 340 K CA -0.313 55.900 56.287 -0.123 0.000 0.970 340 K CB 0.581 32.957 32.500 -0.207 0.000 0.934 340 K HN 0.552 nan 8.250 nan 0.000 0.479 341 V N 5.348 125.100 119.914 -0.269 0.000 2.472 341 V HA 0.429 4.548 4.120 -0.001 0.000 0.290 341 V C -0.576 175.326 176.094 -0.321 0.000 1.037 341 V CA -0.505 61.707 62.300 -0.147 0.000 0.908 341 V CB 0.662 32.452 31.823 -0.056 0.000 0.985 341 V HN 0.612 nan 8.190 nan 0.000 0.454 342 F N 1.426 121.473 119.950 0.162 0.000 2.631 342 F HA 0.782 5.308 4.527 -0.001 0.000 0.328 342 F C 0.548 176.534 175.800 0.311 0.000 1.067 342 F CA -0.937 57.199 58.000 0.227 0.000 0.969 342 F CB 1.479 40.648 39.000 0.282 0.000 1.332 342 F HN 0.523 nan 8.300 nan 0.000 0.490 343 A N 2.328 125.367 122.820 0.366 0.000 2.401 343 A HA 0.580 4.899 4.320 -0.001 0.000 0.259 343 A C -2.337 175.154 177.584 -0.156 0.000 1.103 343 A CA -1.152 50.966 52.037 0.135 0.000 0.789 343 A CB -0.606 18.434 19.000 0.067 0.000 1.035 343 A HN 0.403 nan 8.150 nan 0.000 0.491 344 P HA 0.419 nan 4.420 nan 0.000 0.279 344 P C -0.334 176.705 177.300 -0.435 0.000 1.282 344 P CA -0.261 62.378 63.100 -0.769 0.000 0.788 344 P CB 0.922 32.426 31.700 -0.328 0.000 1.139 345 S N -1.664 113.800 115.700 -0.393 0.000 2.685 345 S HA 0.776 5.245 4.470 -0.001 0.000 0.282 345 S C -0.512 174.028 174.600 -0.099 0.000 1.159 345 S CA -0.617 57.474 58.200 -0.182 0.000 0.833 345 S CB 1.177 64.289 63.200 -0.147 0.000 1.151 345 S HN 0.643 nan 8.310 nan 0.000 0.485 346 S N 0.000 115.667 115.700 -0.055 0.000 2.498 346 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 346 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 346 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517