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 1hlu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDDIAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRHQ GVMVGMGQKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EXGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VMDSGDGVTH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTAEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LPDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMES CGIHETTFNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.315 176.300 0.025 0.000 2.045 2 D CA 0.000 54.020 54.000 0.034 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 D N 1.494 121.906 120.400 0.020 0.000 2.870 3 D HA 0.346 4.986 4.640 -0.000 0.000 0.241 3 D C -0.984 175.332 176.300 0.026 0.000 1.234 3 D CA 0.566 54.576 54.000 0.016 0.000 0.844 3 D CB 0.027 40.831 40.800 0.006 0.000 1.051 3 D HN 0.110 nan 8.370 nan 0.000 0.469 4 D N -1.273 119.151 120.400 0.039 0.000 3.207 4 D HA -0.087 4.553 4.640 -0.000 0.000 0.286 4 D C 1.003 177.353 176.300 0.083 0.000 0.984 4 D CA -0.600 53.432 54.000 0.053 0.000 0.750 4 D CB 0.258 41.089 40.800 0.051 0.000 2.280 4 D HN -0.177 nan 8.370 nan 0.000 0.497 5 I N 1.414 122.035 120.570 0.085 0.000 2.442 5 I HA -0.258 3.912 4.170 -0.000 0.000 0.261 5 I C 1.671 177.899 176.117 0.185 0.000 1.132 5 I CA 1.883 63.251 61.300 0.112 0.000 1.412 5 I CB -0.883 37.192 38.000 0.125 0.000 1.091 5 I HN 0.688 nan 8.210 nan 0.000 0.448 6 A N 0.621 123.576 122.820 0.225 0.000 1.949 6 A HA -0.022 4.298 4.320 -0.000 0.000 0.255 6 A C 0.925 178.732 177.584 0.371 0.000 1.286 6 A CA 0.409 52.649 52.037 0.338 0.000 0.755 6 A CB -1.676 17.603 19.000 0.465 0.000 1.161 6 A HN 0.744 nan 8.150 nan 0.000 0.308 7 A N 1.227 124.202 122.820 0.258 0.000 2.425 7 A HA 0.619 4.939 4.320 -0.000 0.000 0.242 7 A C 0.411 178.037 177.584 0.071 0.000 1.077 7 A CA 0.315 52.484 52.037 0.220 0.000 0.781 7 A CB 0.199 19.383 19.000 0.307 0.000 1.020 7 A HN 1.239 nan 8.150 nan 0.000 0.494 8 L N 1.054 122.263 121.223 -0.025 0.000 2.313 8 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 8 L C -0.599 176.202 176.870 -0.115 0.000 1.010 8 L CA -0.955 53.797 54.840 -0.148 0.000 0.814 8 L CB 1.868 43.760 42.059 -0.279 0.000 1.304 8 L HN 0.388 nan 8.230 nan 0.000 0.441 9 V N 1.449 121.292 119.914 -0.120 0.000 2.588 9 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 9 V C -0.645 175.488 176.094 0.065 0.000 1.042 9 V CA -0.591 61.598 62.300 -0.186 0.000 0.877 9 V CB 2.274 33.679 31.823 -0.697 0.000 0.996 9 V HN 0.427 nan 8.190 nan 0.000 0.425 10 V N 3.186 123.160 119.914 0.099 0.000 2.385 10 V HA 0.327 4.447 4.120 -0.000 0.000 0.277 10 V C -0.778 175.460 176.094 0.238 0.000 1.012 10 V CA -0.530 61.911 62.300 0.236 0.000 0.832 10 V CB 1.614 33.587 31.823 0.249 0.000 1.028 10 V HN 0.966 nan 8.190 nan 0.000 0.436 11 D N 3.743 124.331 120.400 0.313 0.000 2.411 11 D HA 0.149 4.789 4.640 -0.000 0.000 0.225 11 D C 0.150 176.575 176.300 0.208 0.000 1.156 11 D CA -0.016 54.137 54.000 0.255 0.000 0.874 11 D CB 0.470 41.474 40.800 0.340 0.000 1.034 11 D HN 0.528 nan 8.370 nan 0.000 0.502 12 N N 2.854 121.646 118.700 0.153 0.000 2.448 12 N HA 0.358 5.098 4.740 -0.000 0.000 0.250 12 N C 0.210 175.733 175.510 0.020 0.000 1.136 12 N CA -0.385 52.701 53.050 0.061 0.000 0.953 12 N CB 0.817 39.321 38.487 0.027 0.000 1.251 12 N HN 0.470 nan 8.380 nan 0.000 0.502 13 G N 0.220 109.027 108.800 0.012 0.000 2.507 13 G HA2 0.046 4.005 3.960 -0.000 0.000 0.271 13 G HA3 0.046 4.005 3.960 -0.000 0.000 0.271 13 G C 0.758 175.632 174.900 -0.044 0.000 1.189 13 G CA -0.591 44.507 45.100 -0.002 0.000 0.859 13 G HN 0.448 nan 8.290 nan 0.000 0.542 14 S N 0.591 116.267 115.700 -0.041 0.000 2.419 14 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 14 S C 2.143 176.728 174.600 -0.025 0.000 1.016 14 S CA 1.502 59.671 58.200 -0.051 0.000 0.974 14 S CB 0.005 63.169 63.200 -0.058 0.000 0.786 14 S HN 0.822 nan 8.310 nan 0.000 0.492 15 G N -0.346 108.438 108.800 -0.028 0.000 2.865 15 G HA2 0.362 4.321 3.960 -0.000 0.000 0.204 15 G HA3 0.362 4.321 3.960 -0.000 0.000 0.204 15 G C 0.199 175.100 174.900 0.003 0.000 1.140 15 G CA -0.219 44.888 45.100 0.012 0.000 0.842 15 G HN 0.320 nan 8.290 nan 0.000 0.631 16 M N 1.206 120.797 119.600 -0.014 0.000 2.205 16 M HA 0.502 4.982 4.480 -0.000 0.000 0.344 16 M C -0.804 175.502 176.300 0.011 0.000 1.085 16 M CA -0.669 54.631 55.300 0.000 0.000 1.001 16 M CB 1.604 34.225 32.600 0.035 0.000 1.626 16 M HN 0.131 nan 8.290 nan 0.000 0.442 17 C N 5.486 124.770 119.300 -0.027 0.000 2.325 17 C HA 0.498 4.958 4.460 -0.000 0.000 0.347 17 C C -0.205 174.953 174.990 0.279 0.000 1.263 17 C CA -0.547 58.494 59.018 0.039 0.000 1.806 17 C CB -0.665 26.917 27.740 -0.264 0.000 2.405 17 C HN 0.846 nan 8.230 nan 0.000 0.537 18 K N 4.746 125.303 120.400 0.261 0.000 2.334 18 K HA 0.616 4.936 4.320 -0.000 0.000 0.265 18 K C 0.059 176.837 176.600 0.297 0.000 1.039 18 K CA 0.018 56.441 56.287 0.226 0.000 0.920 18 K CB 1.298 33.941 32.500 0.240 0.000 1.160 18 K HN 0.843 nan 8.250 nan 0.000 0.451 19 A N 2.156 125.076 122.820 0.167 0.000 2.248 19 A HA 0.945 5.264 4.320 -0.000 0.000 0.316 19 A C 0.072 177.773 177.584 0.195 0.000 1.101 19 A CA -0.167 51.980 52.037 0.182 0.000 0.875 19 A CB 1.071 20.067 19.000 -0.007 0.000 1.207 19 A HN 0.738 nan 8.150 nan 0.000 0.504 20 G N -1.822 107.114 108.800 0.228 0.000 2.339 20 G HA2 0.457 4.417 3.960 -0.000 0.000 0.302 20 G HA3 0.457 4.417 3.960 -0.000 0.000 0.302 20 G C -1.431 173.584 174.900 0.192 0.000 1.425 20 G CA -0.949 44.368 45.100 0.361 0.000 0.899 20 G HN 0.569 nan 8.290 nan 0.000 0.619 21 F N 1.231 121.358 119.950 0.295 0.000 2.404 21 F HA 0.679 5.206 4.527 -0.000 0.000 0.339 21 F C 1.097 176.981 175.800 0.139 0.000 1.105 21 F CA 0.013 58.092 58.000 0.132 0.000 1.087 21 F CB 1.979 41.014 39.000 0.058 0.000 1.143 21 F HN 0.746 nan 8.300 nan 0.000 0.491 22 A N 1.986 124.880 122.820 0.124 0.000 2.524 22 A HA 0.442 4.762 4.320 -0.000 0.000 0.250 22 A C 1.048 178.659 177.584 0.045 0.000 1.078 22 A CA 0.688 52.695 52.037 -0.051 0.000 0.761 22 A CB -0.807 18.119 19.000 -0.122 0.000 1.012 22 A HN 1.585 nan 8.150 nan 0.000 0.500 23 G N 2.287 111.094 108.800 0.011 0.000 2.148 23 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.157 23 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.157 23 G C -0.431 174.547 174.900 0.130 0.000 1.012 23 G CA 0.109 45.239 45.100 0.051 0.000 0.677 23 G HN 0.764 nan 8.290 nan 0.000 0.506 24 D N -0.521 120.043 120.400 0.273 0.000 2.442 24 D HA 0.502 5.142 4.640 -0.000 0.000 0.254 24 D C 0.624 177.100 176.300 0.294 0.000 1.069 24 D CA -0.748 53.428 54.000 0.292 0.000 1.017 24 D CB 1.051 42.048 40.800 0.330 0.000 1.172 24 D HN -0.091 nan 8.370 nan 0.000 0.561 25 D N -0.872 119.602 120.400 0.123 0.000 2.305 25 D HA 0.235 4.874 4.640 -0.000 0.000 0.206 25 D C -0.200 176.075 176.300 -0.042 0.000 0.974 25 D CA 0.516 54.552 54.000 0.061 0.000 0.871 25 D CB 0.766 41.568 40.800 0.003 0.000 0.947 25 D HN 0.350 nan 8.370 nan 0.000 0.516 26 A N 0.654 123.331 122.820 -0.238 0.000 2.612 26 A HA 0.462 4.782 4.320 -0.000 0.000 0.293 26 A C -2.734 174.230 177.584 -1.033 0.000 1.075 26 A CA -1.103 50.594 52.037 -0.567 0.000 0.680 26 A CB 1.513 20.224 19.000 -0.480 0.000 1.279 26 A HN -0.237 nan 8.150 nan 0.000 0.411 27 P HA 0.062 nan 4.420 nan 0.000 0.260 27 P C -0.378 176.480 177.300 -0.736 0.000 1.207 27 P CA 0.095 62.301 63.100 -1.490 0.000 0.780 27 P CB 0.270 31.339 31.700 -1.050 0.000 0.789 28 R N 2.827 123.027 120.500 -0.500 0.000 4.054 28 R HA 0.418 4.758 4.340 -0.000 0.000 0.227 28 R C 0.351 176.551 176.300 -0.167 0.000 1.902 28 R CA -0.319 55.649 56.100 -0.220 0.000 1.590 28 R CB -1.062 29.222 30.300 -0.028 0.000 1.245 28 R HN 0.569 nan 8.270 nan 0.000 0.647 29 A N -0.861 121.824 122.820 -0.225 0.000 1.481 29 A HA 0.189 4.509 4.320 -0.000 0.000 0.235 29 A C -1.232 176.274 177.584 -0.130 0.000 0.954 29 A CA -0.779 51.136 52.037 -0.203 0.000 0.760 29 A CB 0.198 19.028 19.000 -0.283 0.000 0.729 29 A HN -0.012 nan 8.150 nan 0.000 0.325 30 V N 4.006 123.906 119.914 -0.023 0.000 2.376 30 V HA 0.796 4.916 4.120 -0.000 0.000 0.287 30 V C -0.544 175.719 176.094 0.282 0.000 1.015 30 V CA -0.481 61.910 62.300 0.152 0.000 0.834 30 V CB 0.728 32.638 31.823 0.146 0.000 1.001 30 V HN 1.219 nan 8.190 nan 0.000 0.428 31 F N 3.931 123.883 119.950 0.003 0.000 2.577 31 F HA 0.952 5.479 4.527 -0.000 0.000 0.318 31 F C -3.180 172.603 175.800 -0.029 0.000 1.065 31 F CA -4.200 53.793 58.000 -0.012 0.000 0.929 31 F CB 1.026 40.017 39.000 -0.015 0.000 1.237 31 F HN 0.187 nan 8.300 nan 0.000 0.468 32 P HA 0.175 nan 4.420 nan 0.000 0.270 32 P C -0.527 176.549 177.300 -0.373 0.000 1.223 32 P CA -0.089 62.932 63.100 -0.130 0.000 0.785 32 P CB 0.603 32.265 31.700 -0.063 0.000 0.923 33 S N 1.632 117.154 115.700 -0.297 0.000 3.334 33 S HA 0.325 4.795 4.470 -0.000 0.000 0.188 33 S C 0.322 174.632 174.600 -0.484 0.000 1.404 33 S CA -0.401 57.549 58.200 -0.418 0.000 1.040 33 S CB -1.118 61.910 63.200 -0.287 0.000 1.352 33 S HN 0.237 nan 8.310 nan 0.000 0.501 34 I N -1.482 118.772 120.570 -0.527 0.000 2.785 34 I HA 0.715 4.885 4.170 -0.000 0.000 0.302 34 I C -0.876 175.011 176.117 -0.384 0.000 1.069 34 I CA -1.340 59.599 61.300 -0.601 0.000 1.045 34 I CB 1.914 39.531 38.000 -0.639 0.000 1.236 34 I HN -0.150 nan 8.210 nan 0.000 0.429 35 V N 2.869 122.593 119.914 -0.316 0.000 2.407 35 V HA 0.571 4.690 4.120 -0.000 0.000 0.291 35 V C 0.524 176.539 176.094 -0.132 0.000 1.018 35 V CA -0.388 61.803 62.300 -0.183 0.000 0.842 35 V CB 1.613 33.347 31.823 -0.147 0.000 0.996 35 V HN 0.985 nan 8.190 nan 0.000 0.426 36 G N 3.277 112.040 108.800 -0.062 0.000 2.325 36 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 36 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 36 G C -0.383 174.532 174.900 0.025 0.000 1.134 36 G CA -0.522 44.562 45.100 -0.028 0.000 0.876 36 G HN 0.534 nan 8.290 nan 0.000 0.452 37 R N 3.473 123.972 120.500 -0.001 0.000 2.287 37 R HA 0.424 4.763 4.340 -0.000 0.000 0.316 37 R C -2.450 173.862 176.300 0.019 0.000 1.050 37 R CA -2.430 53.679 56.100 0.014 0.000 0.983 37 R CB 0.431 30.724 30.300 -0.011 0.000 1.140 37 R HN 0.262 nan 8.270 nan 0.000 0.528 38 P HA -0.148 nan 4.420 nan 0.000 0.271 38 P C -0.672 176.634 177.300 0.011 0.000 1.179 38 P CA 0.820 63.951 63.100 0.052 0.000 0.766 38 P CB 0.434 32.204 31.700 0.117 0.000 0.789 39 R N 1.047 121.534 120.500 -0.022 0.000 3.263 39 R HA 0.506 4.846 4.340 -0.000 0.000 0.262 39 R C -0.532 175.754 176.300 -0.024 0.000 0.996 39 R CA -0.633 55.453 56.100 -0.024 0.000 0.858 39 R CB 0.707 30.969 30.300 -0.064 0.000 1.538 39 R HN 0.427 nan 8.270 nan 0.000 0.419 40 H N -1.733 117.343 119.070 0.009 0.000 1.796 40 H HA -0.031 4.525 4.556 0.001 0.000 0.115 40 H C -0.747 174.585 175.328 0.006 0.000 0.840 40 H CA 1.015 57.067 56.048 0.006 0.000 0.411 40 H CB -0.156 29.610 29.762 0.007 0.000 0.313 40 H HN 0.647 nan 8.280 nan 0.000 0.206 41 Q N -0.378 119.498 119.800 0.126 0.000 0.798 41 Q HA 0.111 4.450 4.340 -0.000 0.000 0.128 41 Q C 1.018 177.053 176.000 0.058 0.000 1.137 41 Q CA 2.902 58.749 55.803 0.072 0.000 0.195 41 Q CB -1.242 27.527 28.738 0.053 0.000 5.513 41 Q HN 1.292 nan 8.270 nan 0.000 0.290 42 G N -0.821 108.001 108.800 0.037 0.000 2.397 42 G HA2 0.042 4.002 3.960 -0.000 0.000 0.211 42 G HA3 0.042 4.002 3.960 -0.000 0.000 0.211 42 G C 0.128 175.041 174.900 0.022 0.000 1.077 42 G CA 0.599 45.713 45.100 0.025 0.000 0.649 42 G HN 2.113 nan 8.290 nan 0.000 0.511 43 V N -0.245 119.685 119.914 0.028 0.000 3.327 43 V HA -0.088 4.032 4.120 -0.000 0.000 0.455 43 V C 0.821 176.927 176.094 0.019 0.000 0.681 43 V CA 1.581 63.896 62.300 0.025 0.000 1.970 43 V CB -2.424 29.412 31.823 0.021 0.000 2.431 43 V HN 1.896 nan 8.190 nan 0.000 0.494 44 M N 3.876 123.489 119.600 0.022 0.000 1.801 44 M HA 0.645 5.125 4.480 -0.000 0.000 0.198 44 M C 1.262 177.570 176.300 0.013 0.000 1.248 44 M CA 0.415 55.725 55.300 0.016 0.000 0.893 44 M CB 0.536 33.151 32.600 0.025 0.000 1.199 44 M HN 0.513 nan 8.290 nan 0.000 0.482 45 V N -0.832 119.088 119.914 0.010 0.000 3.623 45 V HA 0.451 4.571 4.120 -0.000 0.000 0.271 45 V C 0.935 177.038 176.094 0.015 0.000 1.248 45 V CA 0.442 62.747 62.300 0.009 0.000 1.156 45 V CB -1.728 30.096 31.823 0.002 0.000 0.870 45 V HN 1.137 nan 8.190 nan 0.000 0.453 46 G N -0.590 108.224 108.800 0.023 0.000 2.347 46 G HA2 0.215 4.175 3.960 -0.000 0.000 0.477 46 G HA3 0.215 4.175 3.960 -0.000 0.000 0.477 46 G C -0.455 174.471 174.900 0.043 0.000 1.349 46 G CA 0.123 45.240 45.100 0.029 0.000 1.000 46 G HN -0.095 nan 8.290 nan 0.000 0.605 47 M N -0.496 119.133 119.600 0.049 0.000 1.824 47 M HA 0.419 4.899 4.480 -0.000 0.000 0.252 47 M C 1.179 177.525 176.300 0.077 0.000 1.108 47 M CA 2.344 57.686 55.300 0.070 0.000 1.017 47 M CB 0.205 32.849 32.600 0.073 0.000 1.847 47 M HN 2.797 nan 8.290 nan 0.000 0.652 48 G N 1.570 110.405 108.800 0.057 0.000 2.548 48 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.208 48 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.208 48 G C -0.781 174.148 174.900 0.048 0.000 1.308 48 G CA -0.245 44.890 45.100 0.058 0.000 0.924 48 G HN 0.460 nan 8.290 nan 0.000 0.540 49 Q N 0.816 120.646 119.800 0.051 0.000 2.414 49 Q HA 0.419 4.759 4.340 -0.000 0.000 0.288 49 Q C 0.511 176.433 176.000 -0.130 0.000 1.086 49 Q CA 0.886 56.686 55.803 -0.006 0.000 0.943 49 Q CB 0.155 28.904 28.738 0.020 0.000 1.282 49 Q HN 0.760 nan 8.270 nan 0.000 0.438 50 K N 2.323 122.584 120.400 -0.231 0.000 5.769 50 K HA -0.189 4.131 4.320 -0.000 0.000 0.528 50 K C -0.153 176.251 176.600 -0.327 0.000 1.321 50 K CA 1.001 57.043 56.287 -0.409 0.000 1.369 50 K CB -1.228 30.746 32.500 -0.876 0.000 1.857 50 K HN 0.979 nan 8.250 nan 0.000 0.330 51 D N -0.007 120.295 120.400 -0.165 0.000 2.403 51 D HA -0.101 4.539 4.640 -0.000 0.000 0.227 51 D C -0.540 175.718 176.300 -0.070 0.000 0.995 51 D CA 0.485 54.435 54.000 -0.083 0.000 0.928 51 D CB 0.317 41.084 40.800 -0.055 0.000 0.887 51 D HN 0.270 nan 8.370 nan 0.000 0.529 52 S N -1.280 114.339 115.700 -0.134 0.000 2.563 52 S HA 0.328 4.798 4.470 -0.000 0.000 0.279 52 S C -1.556 172.976 174.600 -0.114 0.000 1.155 52 S CA -0.831 57.332 58.200 -0.063 0.000 0.928 52 S CB 0.927 64.101 63.200 -0.043 0.000 1.107 52 S HN 0.107 nan 8.310 nan 0.000 0.462 53 Y N 1.018 121.313 120.300 -0.007 0.000 2.446 53 Y HA 0.792 5.342 4.550 -0.001 0.000 0.338 53 Y C 0.230 176.106 175.900 -0.040 0.000 1.055 53 Y CA -0.604 57.500 58.100 0.006 0.000 1.101 53 Y CB 1.679 40.138 38.460 -0.002 0.000 1.221 53 Y HN 0.519 nan 8.280 nan 0.000 0.460 54 V N 1.604 121.580 119.914 0.104 0.000 3.160 54 V HA 0.876 4.995 4.120 -0.000 0.000 0.310 54 V C 0.210 176.162 176.094 -0.238 0.000 1.181 54 V CA 0.130 62.369 62.300 -0.101 0.000 1.047 54 V CB 1.502 33.248 31.823 -0.130 0.000 1.068 54 V HN 1.077 nan 8.190 nan 0.000 0.441 55 G N 2.707 111.315 108.800 -0.319 0.000 2.550 55 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.277 55 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.277 55 G C 0.609 175.487 174.900 -0.037 0.000 1.190 55 G CA 0.771 45.749 45.100 -0.204 0.000 0.971 55 G HN 0.876 nan 8.290 nan 0.000 0.559 56 D N 0.497 120.956 120.400 0.098 0.000 2.219 56 D HA -0.043 4.596 4.640 -0.000 0.000 0.205 56 D C 2.198 178.527 176.300 0.048 0.000 0.970 56 D CA 1.450 55.500 54.000 0.083 0.000 0.851 56 D CB -0.020 40.853 40.800 0.121 0.000 0.943 56 D HN 0.587 nan 8.370 nan 0.000 0.488 57 E N 0.370 120.609 120.200 0.066 0.000 2.051 57 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 57 E C 1.879 178.467 176.600 -0.021 0.000 0.979 57 E CA 0.767 57.198 56.400 0.053 0.000 0.803 57 E CB 0.008 29.796 29.700 0.146 0.000 0.761 57 E HN 0.084 nan 8.360 nan 0.000 0.451 58 A N 1.089 123.904 122.820 -0.008 0.000 2.121 58 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 58 A C 2.086 179.621 177.584 -0.083 0.000 1.154 58 A CA 0.838 52.842 52.037 -0.055 0.000 0.679 58 A CB -0.319 18.675 19.000 -0.010 0.000 0.795 58 A HN 0.289 nan 8.150 nan 0.000 0.458 59 Q N -0.171 119.591 119.800 -0.062 0.000 2.123 59 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 59 Q C 2.164 178.137 176.000 -0.045 0.000 0.966 59 Q CA 1.692 57.465 55.803 -0.051 0.000 0.845 59 Q CB -0.064 28.658 28.738 -0.026 0.000 0.907 59 Q HN 0.647 nan 8.270 nan 0.000 0.439 60 S N 0.369 116.039 115.700 -0.049 0.000 2.336 60 S HA -0.063 4.407 4.470 -0.000 0.000 0.216 60 S C 1.706 176.260 174.600 -0.076 0.000 1.032 60 S CA 0.485 58.656 58.200 -0.049 0.000 0.973 60 S CB 0.001 63.174 63.200 -0.044 0.000 0.888 60 S HN 0.223 nan 8.310 nan 0.000 0.455 61 K N 1.250 121.576 120.400 -0.123 0.000 2.056 61 K HA -0.303 4.017 4.320 -0.000 0.000 0.225 61 K C 1.748 178.278 176.600 -0.118 0.000 1.053 61 K CA 1.925 58.111 56.287 -0.168 0.000 0.966 61 K CB -0.862 31.475 32.500 -0.271 0.000 0.735 61 K HN 0.436 nan 8.250 nan 0.000 0.455 62 R N -0.882 119.558 120.500 -0.099 0.000 2.567 62 R HA -0.257 4.083 4.340 -0.000 0.000 0.270 62 R C 0.915 177.164 176.300 -0.085 0.000 0.885 62 R CA 2.434 58.488 56.100 -0.076 0.000 0.264 62 R CB -1.807 28.463 30.300 -0.050 0.000 0.580 62 R HN 0.433 nan 8.270 nan 0.000 0.235 63 G N 0.434 109.189 108.800 -0.075 0.000 2.821 63 G HA2 0.407 4.367 3.960 -0.000 0.000 0.289 63 G HA3 0.407 4.367 3.960 -0.000 0.000 0.289 63 G C 0.647 175.472 174.900 -0.125 0.000 0.771 63 G CA 0.239 45.288 45.100 -0.085 0.000 1.908 63 G HN 0.649 nan 8.290 nan 0.000 0.539 64 I N 0.095 120.543 120.570 -0.204 0.000 4.907 64 I HA -0.032 4.138 4.170 -0.000 0.000 0.342 64 I C -1.367 174.637 176.117 -0.189 0.000 0.627 64 I CA -0.017 61.131 61.300 -0.253 0.000 1.565 64 I CB -0.426 37.503 38.000 -0.117 0.000 3.239 64 I HN 0.193 nan 8.210 nan 0.000 1.004 65 L N 2.099 123.242 121.223 -0.133 0.000 2.331 65 L HA 0.521 4.860 4.340 -0.000 0.000 0.275 65 L C 0.115 176.939 176.870 -0.078 0.000 1.022 65 L CA 0.002 54.796 54.840 -0.077 0.000 0.812 65 L CB 1.485 43.509 42.059 -0.059 0.000 1.257 65 L HN -0.017 nan 8.230 nan 0.000 0.435 66 T N 3.674 118.195 114.554 -0.055 0.000 3.005 66 T HA 0.347 4.697 4.350 -0.000 0.000 0.323 66 T C 0.045 174.710 174.700 -0.058 0.000 1.131 66 T CA -0.476 61.593 62.100 -0.052 0.000 0.977 66 T CB -0.366 68.479 68.868 -0.038 0.000 1.055 66 T HN 0.109 nan 8.240 nan 0.000 0.562 67 L N 3.767 124.948 121.223 -0.070 0.000 2.499 67 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 67 L C 0.456 177.253 176.870 -0.121 0.000 1.195 67 L CA 0.725 55.499 54.840 -0.109 0.000 0.882 67 L CB 0.128 42.128 42.059 -0.098 0.000 1.133 67 L HN 0.460 nan 8.230 nan 0.000 0.483 68 K N 2.972 123.246 120.400 -0.209 0.000 2.468 68 K HA 0.348 4.668 4.320 -0.000 0.000 0.252 68 K C -1.674 174.707 176.600 -0.366 0.000 0.932 68 K CA -0.697 55.477 56.287 -0.188 0.000 0.794 68 K CB 1.127 33.553 32.500 -0.123 0.000 1.241 68 K HN 0.291 nan 8.250 nan 0.000 0.428 69 Y N 4.442 124.676 120.300 -0.110 0.000 2.454 69 Y HA 0.224 4.774 4.550 -0.000 0.000 0.345 69 Y C -1.655 174.151 175.900 -0.156 0.000 0.970 69 Y CA -1.840 56.179 58.100 -0.135 0.000 1.204 69 Y CB 1.461 39.852 38.460 -0.115 0.000 1.122 69 Y HN 0.622 nan 8.280 nan 0.000 0.514 70 P HA -0.006 nan 4.420 nan 0.000 0.222 70 P C -0.318 176.845 177.300 -0.228 0.000 1.153 70 P CA 1.221 64.194 63.100 -0.211 0.000 0.798 70 P CB 0.760 32.277 31.700 -0.304 0.000 0.796 71 I N -0.592 119.882 120.570 -0.160 0.000 2.474 71 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 71 I C 0.325 176.392 176.117 -0.083 0.000 1.005 71 I CA -0.875 60.330 61.300 -0.158 0.000 1.113 71 I CB 2.546 40.444 38.000 -0.171 0.000 1.289 71 I HN -0.125 nan 8.210 nan 0.000 0.436 75 I N 2.512 123.074 120.570 -0.013 0.000 2.342 75 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 75 I C 0.614 176.668 176.117 -0.106 0.000 1.010 75 I CA -0.608 60.678 61.300 -0.024 0.000 1.308 75 I CB 1.799 39.805 38.000 0.009 0.000 1.400 75 I HN -0.118 nan 8.210 nan 0.000 0.488 76 V N 7.199 127.009 119.914 -0.173 0.000 2.450 76 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 76 V C 1.232 177.087 176.094 -0.398 0.000 1.019 76 V CA 0.550 62.591 62.300 -0.431 0.000 1.062 76 V CB 0.335 31.622 31.823 -0.894 0.000 0.979 76 V HN 0.923 nan 8.190 nan 0.000 0.477 77 T N 3.456 117.800 114.554 -0.351 0.000 3.009 77 T HA 0.014 4.364 4.350 -0.000 0.000 0.258 77 T C 0.846 175.389 174.700 -0.261 0.000 1.063 77 T CA 0.779 62.740 62.100 -0.233 0.000 1.139 77 T CB -0.097 68.680 68.868 -0.152 0.000 0.890 77 T HN 0.659 nan 8.240 nan 0.000 0.471 78 N N -0.857 117.606 118.700 -0.394 0.000 2.542 78 N HA 0.071 4.811 4.740 -0.000 0.000 0.288 78 N C -0.862 174.442 175.510 -0.343 0.000 1.115 78 N CA -0.347 52.537 53.050 -0.276 0.000 0.924 78 N CB 0.981 39.380 38.487 -0.146 0.000 1.526 78 N HN 0.116 nan 8.380 nan 0.000 0.515 79 W N 2.035 123.352 121.300 0.027 0.000 2.467 79 W HA 0.039 4.699 4.660 -0.000 0.000 0.275 79 W C 1.384 177.948 176.519 0.075 0.000 1.239 79 W CA 0.190 57.577 57.345 0.070 0.000 1.266 79 W CB 0.297 29.825 29.460 0.112 0.000 1.112 79 W HN 0.587 nan 8.180 nan 0.000 0.576 80 D N 0.573 121.097 120.400 0.207 0.000 2.087 80 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 80 D C 1.541 177.894 176.300 0.088 0.000 0.993 80 D CA 2.150 56.229 54.000 0.133 0.000 0.828 80 D CB -0.500 40.343 40.800 0.071 0.000 0.968 80 D HN 0.279 nan 8.370 nan 0.000 0.448 81 D N -1.017 119.388 120.400 0.008 0.000 2.348 81 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 81 D C 1.638 177.873 176.300 -0.108 0.000 0.998 81 D CA 0.191 54.163 54.000 -0.046 0.000 0.873 81 D CB -0.101 40.645 40.800 -0.089 0.000 0.925 81 D HN 0.035 nan 8.370 nan 0.000 0.524 82 M N 0.532 120.049 119.600 -0.139 0.000 2.447 82 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 82 M C 1.693 177.929 176.300 -0.107 0.000 1.095 82 M CA 0.989 56.089 55.300 -0.332 0.000 1.125 82 M CB -0.301 31.955 32.600 -0.573 0.000 1.389 82 M HN 0.155 nan 8.290 nan 0.000 0.459 83 E N -0.137 120.209 120.200 0.244 0.000 2.046 83 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 83 E C 1.751 178.631 176.600 0.467 0.000 0.982 83 E CA 0.755 57.491 56.400 0.561 0.000 0.800 83 E CB 0.261 30.249 29.700 0.479 0.000 0.756 83 E HN 0.293 nan 8.360 nan 0.000 0.449 84 K N 0.555 121.100 120.400 0.242 0.000 2.089 84 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 84 K C 2.205 178.952 176.600 0.246 0.000 1.048 84 K CA 1.283 57.700 56.287 0.216 0.000 0.926 84 K CB -0.501 32.043 32.500 0.073 0.000 0.714 84 K HN 0.311 nan 8.250 nan 0.000 0.448 85 I N -0.594 119.999 120.570 0.038 0.000 2.226 85 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 85 I C 2.471 178.622 176.117 0.057 0.000 1.100 85 I CA 1.094 62.341 61.300 -0.090 0.000 1.374 85 I CB -0.400 37.364 38.000 -0.394 0.000 1.057 85 I HN 0.185 nan 8.210 nan 0.000 0.413 86 W N 1.167 122.456 121.300 -0.019 0.000 2.354 86 W HA -0.213 4.447 4.660 -0.000 0.000 0.315 86 W C 2.877 179.175 176.519 -0.368 0.000 1.206 86 W CA 1.922 59.080 57.345 -0.312 0.000 1.290 86 W CB -1.333 27.937 29.460 -0.317 0.000 1.152 86 W HN 0.346 nan 8.180 nan 0.000 0.489 87 H N -1.102 118.191 119.070 0.372 0.000 2.265 87 H HA -0.316 4.240 4.556 -0.000 0.000 0.293 87 H C 2.279 177.799 175.328 0.321 0.000 1.089 87 H CA 2.900 59.302 56.048 0.591 0.000 1.244 87 H CB -0.987 29.158 29.762 0.639 0.000 1.355 87 H HN 0.205 nan 8.280 nan 0.000 0.485 88 H N -0.580 118.593 119.070 0.171 0.000 2.319 88 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 88 H C 2.064 177.363 175.328 -0.047 0.000 1.097 88 H CA 2.582 58.688 56.048 0.096 0.000 1.285 88 H CB -0.435 29.485 29.762 0.265 0.000 1.368 88 H HN 0.480 nan 8.280 nan 0.000 0.495 89 T N 0.383 114.942 114.554 0.009 0.000 2.699 89 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 89 T C 1.388 175.840 174.700 -0.414 0.000 1.036 89 T CA 1.758 63.726 62.100 -0.220 0.000 1.147 89 T CB -0.379 68.309 68.868 -0.299 0.000 0.862 89 T HN 0.212 nan 8.240 nan 0.000 0.446 90 F N 0.030 119.846 119.950 -0.223 0.000 2.092 90 F HA 0.203 4.729 4.527 -0.000 0.000 0.286 90 F C 2.079 177.676 175.800 -0.338 0.000 1.116 90 F CA -0.100 57.676 58.000 -0.374 0.000 1.185 90 F CB -1.420 37.228 39.000 -0.586 0.000 1.034 90 F HN 0.093 nan 8.300 nan 0.000 0.479 91 Y N 0.136 120.407 120.300 -0.049 0.000 2.639 91 Y HA -0.052 4.498 4.550 -0.000 0.000 0.297 91 Y C 1.569 177.344 175.900 -0.208 0.000 1.151 91 Y CA 0.764 58.779 58.100 -0.141 0.000 1.335 91 Y CB -1.196 37.111 38.460 -0.256 0.000 0.994 91 Y HN 0.268 nan 8.280 nan 0.000 0.548 92 N N -1.893 116.663 118.700 -0.240 0.000 2.430 92 N HA -0.028 4.712 4.740 -0.000 0.000 0.235 92 N C 1.422 176.710 175.510 -0.371 0.000 1.108 92 N CA 0.087 52.904 53.050 -0.389 0.000 0.834 92 N CB 0.554 38.503 38.487 -0.896 0.000 1.430 92 N HN 0.016 nan 8.380 nan 0.000 0.463 93 E N 1.444 121.387 120.200 -0.428 0.000 2.033 93 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 93 E C 1.881 178.388 176.600 -0.156 0.000 0.960 93 E CA 0.645 56.853 56.400 -0.320 0.000 0.842 93 E CB -0.341 29.064 29.700 -0.491 0.000 0.816 93 E HN 0.224 nan 8.360 nan 0.000 0.468 94 L N 0.511 121.665 121.223 -0.116 0.000 2.376 94 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 94 L C 0.292 177.217 176.870 0.091 0.000 1.133 94 L CA 0.263 55.127 54.840 0.040 0.000 0.816 94 L CB -0.475 41.538 42.059 -0.077 0.000 0.933 94 L HN 0.142 nan 8.230 nan 0.000 0.449 95 R N 0.209 120.722 120.500 0.021 0.000 3.267 95 R HA -0.117 4.223 4.340 -0.000 0.000 0.254 95 R C -0.609 175.762 176.300 0.119 0.000 0.993 95 R CA 0.522 56.661 56.100 0.064 0.000 0.670 95 R CB -2.405 27.929 30.300 0.057 0.000 1.125 95 R HN 0.349 nan 8.270 nan 0.000 0.434 96 V N -3.193 116.776 119.914 0.093 0.000 2.815 96 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 96 V C 0.485 176.600 176.094 0.035 0.000 1.064 96 V CA -0.736 61.634 62.300 0.117 0.000 0.952 96 V CB 2.249 34.093 31.823 0.035 0.000 1.020 96 V HN 0.276 nan 8.190 nan 0.000 0.439 97 A N 4.130 127.013 122.820 0.106 0.000 2.343 97 A HA 0.615 4.935 4.320 -0.000 0.000 0.305 97 A C -0.832 176.697 177.584 -0.093 0.000 1.308 97 A CA -1.462 50.614 52.037 0.065 0.000 0.949 97 A CB 0.029 19.119 19.000 0.150 0.000 1.148 97 A HN 0.826 nan 8.150 nan 0.000 0.545 98 P HA -0.233 nan 4.420 nan 0.000 0.219 98 P C 0.597 177.727 177.300 -0.284 0.000 1.145 98 P CA 1.370 64.115 63.100 -0.591 0.000 0.813 98 P CB 0.311 31.530 31.700 -0.801 0.000 0.771 99 E N -0.100 120.026 120.200 -0.123 0.000 2.331 99 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 99 E C 1.843 178.371 176.600 -0.121 0.000 1.008 99 E CA 0.928 57.279 56.400 -0.082 0.000 0.843 99 E CB -0.449 29.244 29.700 -0.013 0.000 0.761 99 E HN 0.494 nan 8.360 nan 0.000 0.507 100 E N -0.288 119.801 120.200 -0.184 0.000 2.526 100 E HA 0.013 4.363 4.350 -0.000 0.000 0.208 100 E C -0.492 175.845 176.600 -0.438 0.000 0.997 100 E CA -0.053 56.171 56.400 -0.294 0.000 0.961 100 E CB 0.413 29.908 29.700 -0.341 0.000 1.030 100 E HN 0.219 nan 8.360 nan 0.000 0.483 101 H N 0.252 119.235 119.070 -0.145 0.000 2.589 101 H HA 0.340 4.896 4.556 -0.000 0.000 0.351 101 H C -2.530 172.676 175.328 -0.203 0.000 1.074 101 H CA -2.154 53.814 56.048 -0.132 0.000 1.203 101 H CB 1.724 31.389 29.762 -0.163 0.000 1.558 101 H HN 0.043 nan 8.280 nan 0.000 0.522 102 P HA 0.163 nan 4.420 nan 0.000 0.275 102 P C -0.706 176.536 177.300 -0.096 0.000 1.266 102 P CA -0.439 62.537 63.100 -0.207 0.000 0.793 102 P CB 1.156 32.778 31.700 -0.131 0.000 1.074 103 V N 0.957 120.796 119.914 -0.126 0.000 3.000 103 V HA 0.346 4.466 4.120 -0.000 0.000 0.300 103 V C -1.521 174.635 176.094 0.104 0.000 1.251 103 V CA -0.850 61.428 62.300 -0.036 0.000 0.972 103 V CB 1.893 33.603 31.823 -0.188 0.000 1.065 103 V HN 0.287 nan 8.190 nan 0.000 0.431 104 L N 5.901 127.202 121.223 0.131 0.000 2.289 104 L HA 0.604 4.944 4.340 -0.000 0.000 0.285 104 L C -0.761 176.153 176.870 0.074 0.000 1.049 104 L CA -0.501 54.453 54.840 0.191 0.000 0.804 104 L CB 1.420 43.489 42.059 0.017 0.000 1.195 104 L HN 0.576 nan 8.230 nan 0.000 0.428 105 L N 3.231 124.499 121.223 0.075 0.000 2.325 105 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 105 L C 0.091 177.012 176.870 0.085 0.000 1.023 105 L CA -0.308 54.572 54.840 0.066 0.000 0.811 105 L CB 2.126 44.186 42.059 0.002 0.000 1.249 105 L HN 0.487 nan 8.230 nan 0.000 0.431 106 T N 2.008 116.634 114.554 0.120 0.000 2.902 106 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 106 T C -0.673 174.080 174.700 0.089 0.000 1.009 106 T CA -0.449 61.706 62.100 0.092 0.000 1.051 106 T CB 1.228 70.158 68.868 0.103 0.000 0.999 106 T HN 0.771 nan 8.240 nan 0.000 0.474 107 E N 1.475 121.700 120.200 0.042 0.000 2.456 107 E HA 0.764 5.114 4.350 -0.000 0.000 0.276 107 E C -1.397 175.203 176.600 0.001 0.000 0.981 107 E CA -1.278 55.144 56.400 0.037 0.000 0.814 107 E CB 1.416 31.133 29.700 0.028 0.000 1.382 107 E HN 0.595 nan 8.360 nan 0.000 0.459 108 A N 1.112 123.928 122.820 -0.005 0.000 2.304 108 A HA 0.581 4.901 4.320 -0.000 0.000 0.301 108 A C -2.416 175.093 177.584 -0.125 0.000 1.132 108 A CA -1.687 50.318 52.037 -0.053 0.000 0.819 108 A CB 0.271 19.265 19.000 -0.010 0.000 1.094 108 A HN 0.449 nan 8.150 nan 0.000 0.492 109 P HA 0.307 nan 4.420 nan 0.000 0.267 109 P C -0.111 177.052 177.300 -0.229 0.000 1.205 109 P CA 0.415 63.335 63.100 -0.302 0.000 0.765 109 P CB 0.236 31.622 31.700 -0.524 0.000 0.828 110 L N 0.008 121.179 121.223 -0.085 0.000 3.981 110 L HA -0.219 4.121 4.340 -0.000 0.000 0.403 110 L C 0.427 177.308 176.870 0.019 0.000 1.192 110 L CA 0.001 54.834 54.840 -0.013 0.000 0.910 110 L CB -2.003 40.062 42.059 0.009 0.000 2.088 110 L HN 0.564 nan 8.230 nan 0.000 0.769 111 N N 1.959 120.671 118.700 0.021 0.000 2.447 111 N HA 0.205 4.945 4.740 -0.000 0.000 0.263 111 N C -1.997 173.563 175.510 0.083 0.000 1.226 111 N CA -1.135 51.952 53.050 0.061 0.000 0.906 111 N CB 0.865 39.394 38.487 0.070 0.000 1.060 111 N HN -0.014 nan 8.380 nan 0.000 0.468 112 P HA 0.021 nan 4.420 nan 0.000 0.269 112 P C 0.309 177.684 177.300 0.125 0.000 1.215 112 P CA -0.144 63.013 63.100 0.095 0.000 0.780 112 P CB 0.749 32.508 31.700 0.098 0.000 0.898 113 K N 1.768 122.224 120.400 0.093 0.000 2.020 113 K HA -0.234 4.085 4.320 -0.000 0.000 0.212 113 K C 1.957 178.697 176.600 0.233 0.000 1.050 113 K CA 2.119 58.492 56.287 0.143 0.000 0.929 113 K CB -0.817 31.625 32.500 -0.096 0.000 0.714 113 K HN 0.487 nan 8.250 nan 0.000 0.443 114 A N 1.823 124.736 122.820 0.156 0.000 1.940 114 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 114 A C 1.797 179.469 177.584 0.145 0.000 1.176 114 A CA 2.025 54.147 52.037 0.143 0.000 0.631 114 A CB -0.646 18.424 19.000 0.117 0.000 0.814 114 A HN 0.300 nan 8.150 nan 0.000 0.446 115 N N -0.354 118.474 118.700 0.214 0.000 2.120 115 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 115 N C 1.831 177.474 175.510 0.223 0.000 1.024 115 N CA 1.558 54.809 53.050 0.335 0.000 0.852 115 N CB -0.317 38.396 38.487 0.377 0.000 1.003 115 N HN 0.550 nan 8.380 nan 0.000 0.424 116 R N 0.823 121.427 120.500 0.174 0.000 2.080 116 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 116 R C 1.970 178.264 176.300 -0.010 0.000 1.137 116 R CA 1.502 57.658 56.100 0.093 0.000 0.943 116 R CB -0.356 30.012 30.300 0.112 0.000 0.846 116 R HN 0.429 nan 8.270 nan 0.000 0.431 117 E N 0.499 120.692 120.200 -0.012 0.000 2.058 117 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 117 E C 1.983 178.521 176.600 -0.103 0.000 0.997 117 E CA 1.146 57.516 56.400 -0.051 0.000 0.801 117 E CB -0.017 29.692 29.700 0.015 0.000 0.746 117 E HN 0.036 nan 8.360 nan 0.000 0.450 118 K N 1.251 121.527 120.400 -0.207 0.000 2.009 118 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 118 K C 2.057 178.304 176.600 -0.587 0.000 1.049 118 K CA 1.519 57.505 56.287 -0.501 0.000 0.929 118 K CB -0.387 31.572 32.500 -0.901 0.000 0.714 118 K HN 0.096 nan 8.250 nan 0.000 0.440 119 M N 0.040 119.336 119.600 -0.507 0.000 2.106 119 M HA -0.245 4.235 4.480 -0.000 0.000 0.259 119 M C 1.413 177.574 176.300 -0.231 0.000 1.068 119 M CA 2.205 57.366 55.300 -0.231 0.000 1.100 119 M CB -0.358 32.301 32.600 0.098 0.000 1.351 119 M HN 0.198 nan 8.290 nan 0.000 0.404 120 T N 0.126 114.582 114.554 -0.164 0.000 2.668 120 T HA -0.243 4.107 4.350 -0.000 0.000 0.262 120 T C 1.598 176.213 174.700 -0.142 0.000 1.045 120 T CA 1.790 63.823 62.100 -0.111 0.000 1.152 120 T CB -0.482 68.412 68.868 0.043 0.000 0.864 120 T HN 0.601 nan 8.240 nan 0.000 0.419 121 Q N 0.593 120.361 119.800 -0.053 0.000 2.133 121 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 121 Q C 2.247 178.147 176.000 -0.167 0.000 0.991 121 Q CA 1.729 57.494 55.803 -0.063 0.000 0.867 121 Q CB -0.469 28.296 28.738 0.046 0.000 0.911 121 Q HN 0.561 nan 8.270 nan 0.000 0.417 122 I N 0.074 120.553 120.570 -0.153 0.000 2.090 122 I HA -0.312 3.858 4.170 -0.000 0.000 0.236 122 I C 2.516 178.609 176.117 -0.040 0.000 1.064 122 I CA 1.083 62.343 61.300 -0.067 0.000 1.324 122 I CB -0.368 37.647 38.000 0.025 0.000 1.044 122 I HN 0.358 nan 8.210 nan 0.000 0.399 123 M N -0.073 119.407 119.600 -0.200 0.000 2.106 123 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 123 M C 2.363 178.468 176.300 -0.325 0.000 1.068 123 M CA 2.105 57.223 55.300 -0.303 0.000 1.100 123 M CB -1.260 30.945 32.600 -0.659 0.000 1.351 123 M HN 0.142 nan 8.290 nan 0.000 0.404 124 F N 0.591 120.320 119.950 -0.368 0.000 2.118 124 F HA -0.077 4.450 4.527 -0.000 0.000 0.293 124 F C 2.531 178.135 175.800 -0.326 0.000 1.102 124 F CA 1.135 58.859 58.000 -0.461 0.000 1.247 124 F CB -0.765 37.675 39.000 -0.934 0.000 1.017 124 F HN 0.258 nan 8.300 nan 0.000 0.475 125 E N -0.784 119.340 120.200 -0.126 0.000 2.076 125 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 125 E C 2.020 178.584 176.600 -0.059 0.000 0.979 125 E CA 1.749 58.121 56.400 -0.046 0.000 0.807 125 E CB -0.522 29.174 29.700 -0.007 0.000 0.761 125 E HN 0.317 nan 8.360 nan 0.000 0.454 126 T N 0.506 114.998 114.554 -0.104 0.000 2.852 126 T HA -0.004 4.346 4.350 -0.000 0.000 0.256 126 T C 1.371 175.867 174.700 -0.341 0.000 1.038 126 T CA 0.849 62.804 62.100 -0.241 0.000 1.141 126 T CB -0.141 68.517 68.868 -0.350 0.000 0.869 126 T HN 0.060 nan 8.240 nan 0.000 0.439 127 F N 0.747 120.686 119.950 -0.019 0.000 2.731 127 F HA 0.362 4.889 4.527 -0.000 0.000 0.298 127 F C 1.036 176.785 175.800 -0.084 0.000 1.106 127 F CA -0.510 57.479 58.000 -0.018 0.000 1.329 127 F CB -0.418 38.543 39.000 -0.065 0.000 1.100 127 F HN 0.054 nan 8.300 nan 0.000 0.592 128 N N 0.986 119.716 118.700 0.049 0.000 2.756 128 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 128 N C -0.380 175.110 175.510 -0.032 0.000 1.062 128 N CA 0.663 53.727 53.050 0.025 0.000 0.696 128 N CB -1.048 37.455 38.487 0.027 0.000 0.946 128 N HN 0.256 nan 8.380 nan 0.000 0.548 129 T N -2.208 112.254 114.554 -0.154 0.000 2.930 129 T HA 0.210 4.560 4.350 -0.000 0.000 0.306 129 T C -1.379 173.244 174.700 -0.128 0.000 1.045 129 T CA -1.038 60.892 62.100 -0.283 0.000 1.134 129 T CB 1.303 69.842 68.868 -0.548 0.000 0.961 129 T HN -0.040 nan 8.240 nan 0.000 0.545 130 P HA 0.165 nan 4.420 nan 0.000 0.217 130 P C 0.097 177.333 177.300 -0.107 0.000 1.151 130 P CA 0.984 64.031 63.100 -0.090 0.000 0.828 130 P CB 0.179 31.799 31.700 -0.133 0.000 0.788 131 A N -1.490 121.089 122.820 -0.402 0.000 2.594 131 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 131 A C -0.982 176.066 177.584 -0.893 0.000 1.056 131 A CA -0.590 51.013 52.037 -0.724 0.000 0.693 131 A CB 0.655 18.624 19.000 -1.718 0.000 1.278 131 A HN 0.019 nan 8.150 nan 0.000 0.408 132 M N 0.019 119.233 119.600 -0.644 0.000 2.948 132 M HA 0.944 5.424 4.480 -0.000 0.000 0.278 132 M C -1.148 175.145 176.300 -0.010 0.000 1.293 132 M CA -0.818 54.245 55.300 -0.396 0.000 0.777 132 M CB 1.964 34.237 32.600 -0.545 0.000 1.713 132 M HN 1.140 nan 8.290 nan 0.000 0.444 133 Y N -0.117 120.195 120.300 0.020 0.000 2.424 133 Y HA 0.619 5.168 4.550 -0.000 0.000 0.323 133 Y C -2.322 173.643 175.900 0.109 0.000 1.174 133 Y CA -0.945 57.242 58.100 0.144 0.000 1.060 133 Y CB 1.771 40.443 38.460 0.353 0.000 1.314 133 Y HN 0.645 nan 8.280 nan 0.000 0.439 134 V N 5.841 125.404 119.914 -0.585 0.000 2.350 134 V HA 0.845 4.965 4.120 -0.000 0.000 0.276 134 V C 0.013 175.779 176.094 -0.546 0.000 1.028 134 V CA -0.037 62.030 62.300 -0.388 0.000 0.860 134 V CB 0.714 32.383 31.823 -0.257 0.000 0.990 134 V HN 0.877 nan 8.190 nan 0.000 0.453 135 A N 5.650 128.373 122.820 -0.161 0.000 2.350 135 A HA 0.817 5.136 4.320 -0.000 0.000 0.324 135 A C -0.412 177.137 177.584 -0.058 0.000 1.118 135 A CA -0.753 51.256 52.037 -0.047 0.000 0.783 135 A CB 0.832 20.004 19.000 0.286 0.000 1.236 135 A HN 0.771 nan 8.150 nan 0.000 0.457 136 I N 2.173 122.670 120.570 -0.121 0.000 2.618 136 I HA -0.074 4.095 4.170 -0.000 0.000 0.284 136 I C 1.564 177.676 176.117 -0.008 0.000 1.146 136 I CA 0.210 61.462 61.300 -0.081 0.000 1.425 136 I CB 0.920 38.856 38.000 -0.108 0.000 1.383 136 I HN 0.891 nan 8.210 nan 0.000 0.562 137 Q N 4.635 124.437 119.800 0.002 0.000 2.112 137 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 137 Q C 2.210 178.230 176.000 0.033 0.000 0.987 137 Q CA 1.981 57.805 55.803 0.034 0.000 0.858 137 Q CB -0.161 28.599 28.738 0.038 0.000 0.905 137 Q HN 0.909 nan 8.270 nan 0.000 0.420 138 A N 0.353 123.177 122.820 0.006 0.000 1.930 138 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 138 A C 2.347 179.918 177.584 -0.022 0.000 1.175 138 A CA 1.276 53.313 52.037 -0.000 0.000 0.627 138 A CB -0.598 18.395 19.000 -0.012 0.000 0.815 138 A HN 0.212 nan 8.150 nan 0.000 0.443 139 V N -0.234 119.666 119.914 -0.023 0.000 2.295 139 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 139 V C 2.462 178.465 176.094 -0.151 0.000 1.049 139 V CA 1.857 64.093 62.300 -0.107 0.000 1.024 139 V CB -0.859 30.979 31.823 0.025 0.000 0.648 139 V HN 0.465 nan 8.190 nan 0.000 0.447 140 L N 0.213 121.507 121.223 0.118 0.000 2.079 140 L HA -0.136 4.203 4.340 -0.000 0.000 0.210 140 L C 2.603 179.569 176.870 0.159 0.000 1.081 140 L CA 1.888 56.895 54.840 0.278 0.000 0.752 140 L CB -1.090 41.068 42.059 0.165 0.000 0.896 140 L HN 0.276 nan 8.230 nan 0.000 0.433 141 S N -0.743 114.998 115.700 0.068 0.000 2.368 141 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 141 S C 1.862 176.478 174.600 0.027 0.000 1.029 141 S CA 0.975 59.212 58.200 0.060 0.000 0.988 141 S CB -0.406 62.821 63.200 0.045 0.000 0.838 141 S HN 0.313 nan 8.310 nan 0.000 0.462 142 L N 0.731 121.920 121.223 -0.057 0.000 2.131 142 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 142 L C 1.770 178.596 176.870 -0.074 0.000 1.092 142 L CA 1.706 56.487 54.840 -0.099 0.000 0.759 142 L CB -0.782 41.163 42.059 -0.190 0.000 0.903 142 L HN 0.247 nan 8.230 nan 0.000 0.435 143 Y N -0.441 119.869 120.300 0.017 0.000 2.242 143 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 143 Y C 2.560 178.465 175.900 0.008 0.000 1.137 143 Y CA 0.969 59.070 58.100 0.002 0.000 1.181 143 Y CB -1.192 37.256 38.460 -0.020 0.000 0.989 143 Y HN 0.260 nan 8.280 nan 0.000 0.527 144 A N -0.417 122.513 122.820 0.184 0.000 2.076 144 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 144 A C 2.043 179.685 177.584 0.097 0.000 1.160 144 A CA 1.840 53.953 52.037 0.127 0.000 0.653 144 A CB -0.893 18.181 19.000 0.124 0.000 0.801 144 A HN 0.412 nan 8.150 nan 0.000 0.455 145 S N -1.568 114.182 115.700 0.084 0.000 2.583 145 S HA 0.427 4.896 4.470 -0.000 0.000 0.239 145 S C 1.013 175.651 174.600 0.064 0.000 0.966 145 S CA 0.607 58.845 58.200 0.065 0.000 0.973 145 S CB -0.610 62.619 63.200 0.049 0.000 0.794 145 S HN 1.846 nan 8.310 nan 0.000 0.463 146 G N 1.601 110.452 108.800 0.085 0.000 2.371 146 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 146 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 146 G C -0.112 174.835 174.900 0.077 0.000 1.014 146 G CA 0.107 45.259 45.100 0.087 0.000 1.097 146 G HN 0.654 nan 8.290 nan 0.000 0.512 147 R N -1.678 118.866 120.500 0.073 0.000 2.836 147 R HA 0.742 5.082 4.340 -0.000 0.000 0.269 147 R C 0.978 177.281 176.300 0.005 0.000 1.010 147 R CA -0.264 55.859 56.100 0.038 0.000 0.930 147 R CB 1.335 31.643 30.300 0.013 0.000 1.218 147 R HN 0.249 nan 8.270 nan 0.000 0.473 148 T N -3.274 111.284 114.554 0.007 0.000 3.010 148 T HA 0.125 4.474 4.350 -0.000 0.000 0.252 148 T C 0.541 175.237 174.700 -0.006 0.000 0.963 148 T CA 0.095 62.183 62.100 -0.020 0.000 0.952 148 T CB 0.665 69.571 68.868 0.064 0.000 1.182 148 T HN 0.356 nan 8.240 nan 0.000 0.495 149 T N 1.436 116.018 114.554 0.047 0.000 2.807 149 T HA 0.723 5.072 4.350 -0.000 0.000 0.279 149 T C -0.008 174.714 174.700 0.037 0.000 0.993 149 T CA 0.156 62.311 62.100 0.093 0.000 0.970 149 T CB 1.468 70.438 68.868 0.171 0.000 0.950 149 T HN 0.713 nan 8.240 nan 0.000 0.441 150 G N 2.019 110.830 108.800 0.018 0.000 2.336 150 G HA2 0.454 4.414 3.960 -0.000 0.000 0.286 150 G HA3 0.454 4.414 3.960 -0.000 0.000 0.286 150 G C -2.118 172.766 174.900 -0.028 0.000 1.269 150 G CA -0.656 44.439 45.100 -0.007 0.000 0.873 150 G HN 0.821 nan 8.290 nan 0.000 0.494 151 I N 0.291 120.842 120.570 -0.033 0.000 2.548 151 I HA 0.627 4.797 4.170 -0.000 0.000 0.287 151 I C -0.979 175.123 176.117 -0.025 0.000 1.103 151 I CA -0.882 60.392 61.300 -0.044 0.000 1.049 151 I CB 1.854 39.807 38.000 -0.078 0.000 1.232 151 I HN 0.409 nan 8.210 nan 0.000 0.429 152 V N 8.032 127.934 119.914 -0.021 0.000 2.481 152 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 152 V C 0.183 176.278 176.094 0.001 0.000 1.042 152 V CA -0.501 61.795 62.300 -0.007 0.000 0.928 152 V CB 1.644 33.462 31.823 -0.007 0.000 0.986 152 V HN 0.642 nan 8.190 nan 0.000 0.462 153 M N 4.512 124.116 119.600 0.007 0.000 2.131 153 M HA 0.368 4.848 4.480 -0.000 0.000 0.345 153 M C -0.777 175.530 176.300 0.011 0.000 1.060 153 M CA -0.405 54.898 55.300 0.006 0.000 1.011 153 M CB 0.407 33.007 32.600 0.001 0.000 1.328 153 M HN 0.796 nan 8.290 nan 0.000 0.396 154 D N 1.776 122.193 120.400 0.028 0.000 2.280 154 D HA 0.253 4.892 4.640 -0.000 0.000 0.243 154 D C -0.955 175.353 176.300 0.014 0.000 1.129 154 D CA 0.232 54.251 54.000 0.032 0.000 0.848 154 D CB 1.003 41.840 40.800 0.062 0.000 1.107 154 D HN 0.419 nan 8.370 nan 0.000 0.471 155 S N 2.638 118.332 115.700 -0.009 0.000 2.664 155 S HA 0.597 5.066 4.470 -0.000 0.000 0.262 155 S C 0.335 174.911 174.600 -0.041 0.000 1.229 155 S CA -0.483 57.698 58.200 -0.032 0.000 1.151 155 S CB 0.598 63.776 63.200 -0.036 0.000 1.054 155 S HN 0.598 nan 8.310 nan 0.000 0.483 156 G N 2.137 110.913 108.800 -0.040 0.000 3.380 156 G HA2 0.185 4.145 3.960 -0.000 0.000 0.188 156 G HA3 0.185 4.145 3.960 -0.000 0.000 0.188 156 G C 0.484 175.346 174.900 -0.064 0.000 1.892 156 G CA 0.250 45.319 45.100 -0.052 0.000 0.912 156 G HN 0.579 nan 8.290 nan 0.000 0.609 157 D N -0.971 119.390 120.400 -0.065 0.000 2.490 157 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 157 D C 2.373 178.629 176.300 -0.073 0.000 0.979 157 D CA 0.979 54.935 54.000 -0.073 0.000 0.924 157 D CB 0.218 40.965 40.800 -0.089 0.000 1.075 157 D HN 0.341 nan 8.370 nan 0.000 0.488 158 G N 0.350 109.106 108.800 -0.075 0.000 2.719 158 G HA2 0.284 4.244 3.960 -0.000 0.000 0.211 158 G HA3 0.284 4.244 3.960 -0.000 0.000 0.211 158 G C 0.422 175.270 174.900 -0.087 0.000 1.140 158 G CA 0.473 45.526 45.100 -0.078 0.000 0.790 158 G HN 0.219 nan 8.290 nan 0.000 0.529 159 V N -0.098 119.756 119.914 -0.099 0.000 3.242 159 V HA 0.720 4.840 4.120 -0.000 0.000 0.298 159 V C -1.409 174.580 176.094 -0.176 0.000 1.352 159 V CA -0.005 62.200 62.300 -0.158 0.000 1.052 159 V CB 1.982 33.677 31.823 -0.214 0.000 1.101 159 V HN 0.378 nan 8.190 nan 0.000 0.446 160 T N 0.753 115.162 114.554 -0.241 0.000 2.841 160 T HA 0.826 5.176 4.350 -0.000 0.000 0.283 160 T C -0.928 173.599 174.700 -0.288 0.000 1.000 160 T CA -0.389 61.600 62.100 -0.186 0.000 0.977 160 T CB 1.292 70.084 68.868 -0.126 0.000 0.979 160 T HN 0.885 nan 8.240 nan 0.000 0.446 161 H N 0.522 119.568 119.070 -0.039 0.000 2.747 161 H HA 0.679 5.235 4.556 -0.000 0.000 0.371 161 H C -0.237 175.067 175.328 -0.040 0.000 1.161 161 H CA -0.840 55.186 56.048 -0.037 0.000 1.167 161 H CB 2.162 31.909 29.762 -0.025 0.000 1.732 161 H HN 0.905 nan 8.280 nan 0.000 0.544 162 T N 0.053 114.671 114.554 0.107 0.000 2.815 162 T HA 0.499 4.849 4.350 -0.000 0.000 0.289 162 T C -0.856 173.850 174.700 0.011 0.000 1.000 162 T CA -0.882 61.233 62.100 0.025 0.000 0.958 162 T CB 0.499 69.357 68.868 -0.017 0.000 0.944 162 T HN 0.256 nan 8.240 nan 0.000 0.442 163 V N 4.926 124.837 119.914 -0.005 0.000 2.304 163 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 163 V C -2.341 173.734 176.094 -0.032 0.000 1.018 163 V CA -2.156 60.131 62.300 -0.021 0.000 0.814 163 V CB 1.025 32.838 31.823 -0.017 0.000 1.021 163 V HN 0.766 nan 8.190 nan 0.000 0.440 164 P HA 0.413 nan 4.420 nan 0.000 0.282 164 P C -0.621 176.680 177.300 0.001 0.000 1.274 164 P CA 0.009 63.075 63.100 -0.058 0.000 0.770 164 P CB 1.297 32.928 31.700 -0.115 0.000 0.867 165 I N 4.652 125.236 120.570 0.024 0.000 2.404 165 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 165 I C -0.329 175.881 176.117 0.154 0.000 0.992 165 I CA -1.041 60.305 61.300 0.077 0.000 1.149 165 I CB 1.459 39.462 38.000 0.005 0.000 1.315 165 I HN 0.312 nan 8.210 nan 0.000 0.446 166 Y N 6.330 126.657 120.300 0.045 0.000 2.334 166 Y HA 0.244 4.794 4.550 -0.000 0.000 0.336 166 Y C 0.586 176.548 175.900 0.103 0.000 0.960 166 Y CA -1.432 56.704 58.100 0.060 0.000 1.164 166 Y CB 0.585 39.088 38.460 0.071 0.000 1.155 166 Y HN 0.658 nan 8.280 nan 0.000 0.478 167 E N 4.214 124.511 120.200 0.162 0.000 2.494 167 E HA -0.263 4.086 4.350 -0.000 0.000 0.249 167 E C 1.101 177.657 176.600 -0.074 0.000 1.184 167 E CA 1.398 57.786 56.400 -0.021 0.000 0.727 167 E CB -1.532 28.032 29.700 -0.226 0.000 1.281 167 E HN 1.232 nan 8.360 nan 0.000 0.405 168 G N -1.201 107.531 108.800 -0.115 0.000 2.176 168 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.232 168 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.232 168 G C -0.234 174.444 174.900 -0.371 0.000 0.986 168 G CA 0.195 45.156 45.100 -0.232 0.000 0.643 168 G HN 0.221 nan 8.290 nan 0.000 0.522 169 Y N 1.269 121.530 120.300 -0.066 0.000 2.334 169 Y HA 0.690 5.240 4.550 -0.000 0.000 0.336 169 Y C 0.757 176.701 175.900 0.072 0.000 0.960 169 Y CA -0.535 57.376 58.100 -0.314 0.000 1.164 169 Y CB 1.517 39.620 38.460 -0.595 0.000 1.155 169 Y HN 0.461 nan 8.280 nan 0.000 0.478 170 A N 4.403 127.540 122.820 0.528 0.000 2.498 170 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 170 A C -0.317 177.438 177.584 0.285 0.000 1.068 170 A CA -0.284 51.966 52.037 0.355 0.000 0.766 170 A CB 0.015 19.238 19.000 0.371 0.000 1.003 170 A HN 0.860 nan 8.150 nan 0.000 0.497 171 L N 4.786 126.106 121.223 0.161 0.000 2.417 171 L HA 0.258 4.598 4.340 -0.000 0.000 0.258 171 L C -1.386 175.504 176.870 0.034 0.000 1.088 171 L CA -1.644 53.283 54.840 0.145 0.000 0.975 171 L CB 0.984 43.086 42.059 0.072 0.000 1.341 171 L HN 0.601 nan 8.230 nan 0.000 0.431 172 P HA -0.291 nan 4.420 nan 0.000 0.218 172 P C 1.435 178.767 177.300 0.054 0.000 1.154 172 P CA 1.833 64.989 63.100 0.092 0.000 0.872 172 P CB -0.238 31.544 31.700 0.136 0.000 0.790 173 H N 0.191 119.283 119.070 0.037 0.000 2.460 173 H HA -0.009 4.547 4.556 -0.000 0.000 0.297 173 H C 1.280 176.613 175.328 0.008 0.000 1.103 173 H CA 1.796 57.855 56.048 0.019 0.000 1.292 173 H CB -0.967 28.802 29.762 0.013 0.000 1.376 173 H HN 0.177 nan 8.280 nan 0.000 0.531 174 A N 1.278 123.781 122.820 -0.529 0.000 2.503 174 A HA 0.331 4.651 4.320 -0.000 0.000 0.263 174 A C 0.878 178.350 177.584 -0.187 0.000 1.258 174 A CA -0.528 51.290 52.037 -0.366 0.000 0.936 174 A CB 0.033 18.723 19.000 -0.517 0.000 1.070 174 A HN 0.230 nan 8.150 nan 0.000 0.522 175 I N 1.593 122.093 120.570 -0.115 0.000 2.471 175 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 175 I C -0.523 175.599 176.117 0.008 0.000 1.079 175 I CA 0.281 61.556 61.300 -0.041 0.000 1.398 175 I CB 0.887 38.873 38.000 -0.023 0.000 1.403 175 I HN 0.169 nan 8.210 nan 0.000 0.530 176 L N 7.232 128.473 121.223 0.029 0.000 2.334 176 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 176 L C -0.021 176.898 176.870 0.083 0.000 1.014 176 L CA -0.697 54.163 54.840 0.033 0.000 0.815 176 L CB 1.933 43.981 42.059 -0.018 0.000 1.268 176 L HN 0.550 nan 8.230 nan 0.000 0.428 177 R N 2.515 123.029 120.500 0.024 0.000 2.534 177 R HA 0.646 4.986 4.340 -0.000 0.000 0.301 177 R C -1.762 174.444 176.300 -0.157 0.000 0.961 177 R CA -0.761 55.255 56.100 -0.140 0.000 0.871 177 R CB 1.789 32.029 30.300 -0.099 0.000 1.170 177 R HN 0.376 nan 8.270 nan 0.000 0.446 178 L N 3.197 124.290 121.223 -0.216 0.000 2.365 178 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 178 L C -0.929 175.844 176.870 -0.162 0.000 1.000 178 L CA -0.183 54.564 54.840 -0.155 0.000 0.819 178 L CB 2.134 44.111 42.059 -0.136 0.000 1.284 178 L HN 0.633 nan 8.230 nan 0.000 0.418 179 D N 4.366 124.694 120.400 -0.120 0.000 3.032 179 D HA 0.377 5.017 4.640 -0.000 0.000 0.241 179 D C -0.923 175.321 176.300 -0.093 0.000 1.196 179 D CA 0.451 54.389 54.000 -0.103 0.000 0.927 179 D CB -0.139 40.615 40.800 -0.078 0.000 1.129 179 D HN 0.121 nan 8.370 nan 0.000 0.458 180 L N 0.628 121.789 121.223 -0.103 0.000 2.445 180 L HA 0.831 5.171 4.340 -0.000 0.000 0.262 180 L C -0.751 176.068 176.870 -0.085 0.000 0.974 180 L CA -0.517 54.269 54.840 -0.090 0.000 0.822 180 L CB 1.965 43.963 42.059 -0.102 0.000 1.339 180 L HN 0.107 nan 8.230 nan 0.000 0.409 181 A N 1.423 124.208 122.820 -0.059 0.000 2.361 181 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 181 A C 0.702 178.276 177.584 -0.018 0.000 1.036 181 A CA -0.097 51.914 52.037 -0.043 0.000 0.589 181 A CB -0.529 18.433 19.000 -0.063 0.000 1.418 181 A HN 0.992 nan 8.150 nan 0.000 0.539 182 G N 0.285 109.078 108.800 -0.013 0.000 2.843 182 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.232 182 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.232 182 G C 1.403 176.301 174.900 -0.004 0.000 1.186 182 G CA 2.044 47.142 45.100 -0.004 0.000 0.766 182 G HN 0.985 nan 8.290 nan 0.000 0.647 183 R N 0.248 120.728 120.500 -0.032 0.000 2.159 183 R HA -0.151 4.189 4.340 -0.000 0.000 0.249 183 R C 2.364 178.658 176.300 -0.009 0.000 1.136 183 R CA 1.942 58.023 56.100 -0.032 0.000 0.951 183 R CB -0.650 29.620 30.300 -0.050 0.000 0.876 183 R HN 0.474 nan 8.270 nan 0.000 0.440 184 D N 0.410 120.804 120.400 -0.011 0.000 2.123 184 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 184 D C 1.965 178.288 176.300 0.038 0.000 0.992 184 D CA 1.019 55.019 54.000 -0.000 0.000 0.833 184 D CB -0.073 40.708 40.800 -0.030 0.000 0.954 184 D HN 0.110 nan 8.370 nan 0.000 0.455 185 L N 1.118 122.368 121.223 0.046 0.000 2.131 185 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 185 L C 2.514 179.439 176.870 0.092 0.000 1.092 185 L CA 1.335 56.228 54.840 0.088 0.000 0.759 185 L CB -1.537 40.600 42.059 0.130 0.000 0.903 185 L HN 0.039 nan 8.230 nan 0.000 0.435 186 T N -0.460 114.124 114.554 0.049 0.000 2.737 186 T HA -0.138 4.211 4.350 -0.000 0.000 0.265 186 T C 1.444 176.152 174.700 0.014 0.000 1.038 186 T CA 1.412 63.518 62.100 0.010 0.000 1.144 186 T CB -0.107 68.754 68.868 -0.012 0.000 0.866 186 T HN 0.261 nan 8.240 nan 0.000 0.434 187 D N -0.040 120.382 120.400 0.037 0.000 2.219 187 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 187 D C 1.593 177.950 176.300 0.096 0.000 0.970 187 D CA 0.663 54.692 54.000 0.048 0.000 0.851 187 D CB -0.286 40.540 40.800 0.042 0.000 0.943 187 D HN 0.362 nan 8.370 nan 0.000 0.488 188 Y N 1.121 121.404 120.300 -0.028 0.000 2.130 188 Y HA -0.089 4.461 4.550 -0.000 0.000 0.287 188 Y C 2.105 177.978 175.900 -0.044 0.000 1.124 188 Y CA 0.731 58.814 58.100 -0.029 0.000 1.118 188 Y CB -0.786 37.661 38.460 -0.022 0.000 0.994 188 Y HN -0.087 nan 8.280 nan 0.000 0.497 189 L N 0.645 121.822 121.223 -0.076 0.000 2.021 189 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 189 L C 2.597 179.349 176.870 -0.196 0.000 1.074 189 L CA 2.538 57.256 54.840 -0.203 0.000 0.760 189 L CB -1.036 40.945 42.059 -0.129 0.000 0.889 189 L HN 0.528 nan 8.230 nan 0.000 0.433 190 M N -0.377 119.154 119.600 -0.116 0.000 2.126 190 M HA -0.321 4.159 4.480 -0.000 0.000 0.259 190 M C 2.387 178.659 176.300 -0.046 0.000 1.073 190 M CA 2.681 57.950 55.300 -0.052 0.000 1.103 190 M CB -0.468 32.129 32.600 -0.005 0.000 1.284 190 M HN 0.248 nan 8.290 nan 0.000 0.420 191 K N -0.009 120.353 120.400 -0.063 0.000 2.189 191 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 191 K C 1.451 177.947 176.600 -0.173 0.000 1.046 191 K CA 1.917 58.156 56.287 -0.079 0.000 0.928 191 K CB -0.253 32.224 32.500 -0.039 0.000 0.720 191 K HN 0.489 nan 8.250 nan 0.000 0.458 192 I N 0.329 120.709 120.570 -0.317 0.000 3.228 192 I HA -0.076 4.094 4.170 -0.000 0.000 0.279 192 I C 1.764 177.736 176.117 -0.242 0.000 1.221 192 I CA 0.457 61.537 61.300 -0.367 0.000 1.458 192 I CB -0.539 37.078 38.000 -0.638 0.000 1.105 192 I HN 0.184 nan 8.210 nan 0.000 0.445 193 L N 0.407 121.535 121.223 -0.158 0.000 2.162 193 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 193 L C 2.400 179.281 176.870 0.019 0.000 1.086 193 L CA 1.590 56.380 54.840 -0.084 0.000 0.778 193 L CB -0.989 41.119 42.059 0.082 0.000 0.928 193 L HN 0.095 nan 8.230 nan 0.000 0.446 194 T N -0.589 114.014 114.554 0.082 0.000 3.052 194 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 194 T C 1.629 176.346 174.700 0.029 0.000 1.147 194 T CA 1.212 63.373 62.100 0.101 0.000 1.089 194 T CB -0.071 68.844 68.868 0.078 0.000 0.875 194 T HN 0.614 nan 8.240 nan 0.000 0.541 195 E N 0.760 120.933 120.200 -0.045 0.000 2.047 195 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 195 E C 1.910 178.485 176.600 -0.042 0.000 0.987 195 E CA 0.999 57.361 56.400 -0.064 0.000 0.799 195 E CB -0.274 29.359 29.700 -0.112 0.000 0.752 195 E HN 0.178 nan 8.360 nan 0.000 0.449 196 R N 1.188 121.643 120.500 -0.074 0.000 3.541 196 R HA 0.208 4.548 4.340 -0.000 0.000 0.277 196 R C 0.231 176.662 176.300 0.219 0.000 1.539 196 R CA 0.461 56.572 56.100 0.018 0.000 1.338 196 R CB -0.721 29.533 30.300 -0.075 0.000 1.343 196 R HN 0.334 nan 8.270 nan 0.000 0.623 197 G N 1.434 110.315 108.800 0.135 0.000 2.369 197 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.286 197 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.286 197 G C -0.090 174.937 174.900 0.212 0.000 0.938 197 G CA 0.540 45.715 45.100 0.125 0.000 1.271 197 G HN 0.479 nan 8.290 nan 0.000 0.488 198 Y N 0.510 120.779 120.300 -0.050 0.000 2.482 198 Y HA 0.190 4.740 4.550 -0.000 0.000 0.270 198 Y C 1.969 177.632 175.900 -0.395 0.000 1.152 198 Y CA -0.338 57.671 58.100 -0.151 0.000 1.292 198 Y CB 0.042 38.573 38.460 0.118 0.000 1.070 198 Y HN 0.529 nan 8.280 nan 0.000 0.528 199 S N 1.637 117.332 115.700 -0.008 0.000 3.818 199 S HA -0.245 4.225 4.470 -0.000 0.000 0.171 199 S C 0.699 175.199 174.600 -0.166 0.000 0.475 199 S CA 0.364 58.542 58.200 -0.036 0.000 1.379 199 S CB -1.422 61.752 63.200 -0.044 0.000 1.480 199 S HN 0.314 nan 8.310 nan 0.000 0.313 200 F N 1.180 121.159 119.950 0.049 0.000 2.164 200 F HA 0.047 4.574 4.527 -0.000 0.000 0.287 200 F C 2.625 178.439 175.800 0.023 0.000 1.086 200 F CA 0.975 58.998 58.000 0.038 0.000 1.249 200 F CB -1.150 37.882 39.000 0.054 0.000 1.059 200 F HN 0.633 nan 8.300 nan 0.000 0.490 201 T N -1.202 113.494 114.554 0.237 0.000 12.818 201 T HA -0.404 3.945 4.350 -0.000 0.000 0.419 201 T C 0.551 175.306 174.700 0.091 0.000 1.441 201 T CA 2.438 64.612 62.100 0.122 0.000 2.373 201 T CB -1.630 67.282 68.868 0.073 0.000 2.831 201 T HN 0.597 nan 8.240 nan 0.000 0.727 202 T N -0.105 114.493 114.554 0.074 0.000 4.063 202 T HA 0.493 4.843 4.350 -0.000 0.000 0.430 202 T C -0.694 174.029 174.700 0.039 0.000 1.293 202 T CA 0.859 62.991 62.100 0.054 0.000 1.109 202 T CB 0.501 69.391 68.868 0.036 0.000 1.320 202 T HN 1.304 nan 8.240 nan 0.000 0.456 203 T N 1.660 116.238 114.554 0.040 0.000 5.337 203 T HA 0.486 4.836 4.350 -0.000 0.000 0.331 203 T C 0.807 175.527 174.700 0.034 0.000 0.900 203 T CA 0.085 62.201 62.100 0.027 0.000 0.436 203 T CB -0.957 67.923 68.868 0.019 0.000 0.540 203 T HN 2.226 nan 8.240 nan 0.000 0.262 204 A N 0.531 123.376 122.820 0.042 0.000 3.300 204 A HA -0.176 4.144 4.320 -0.000 0.000 0.234 204 A C 0.914 178.540 177.584 0.071 0.000 1.310 204 A CA 1.279 53.342 52.037 0.044 0.000 1.123 204 A CB -2.379 16.642 19.000 0.034 0.000 1.143 204 A HN 0.548 nan 8.150 nan 0.000 0.853 205 E N -0.710 119.548 120.200 0.097 0.000 2.478 205 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 205 E C 1.845 178.545 176.600 0.166 0.000 1.045 205 E CA 0.531 57.036 56.400 0.175 0.000 0.868 205 E CB -0.016 29.807 29.700 0.206 0.000 0.885 205 E HN 0.632 nan 8.360 nan 0.000 0.505 206 R N 0.424 120.977 120.500 0.089 0.000 2.153 206 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 206 R C 1.342 177.645 176.300 0.005 0.000 1.072 206 R CA 0.981 57.105 56.100 0.041 0.000 0.990 206 R CB 0.214 30.528 30.300 0.024 0.000 0.889 206 R HN -0.026 nan 8.270 nan 0.000 0.452 207 E N 0.186 120.401 120.200 0.024 0.000 2.418 207 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 207 E C 1.434 178.047 176.600 0.022 0.000 1.026 207 E CA 0.448 56.856 56.400 0.014 0.000 0.862 207 E CB 0.167 29.883 29.700 0.026 0.000 0.799 207 E HN 0.263 nan 8.360 nan 0.000 0.518 208 I N -0.529 120.063 120.570 0.036 0.000 2.400 208 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 208 I C 2.020 178.059 176.117 -0.129 0.000 1.109 208 I CA 0.558 61.894 61.300 0.059 0.000 1.425 208 I CB -0.920 37.202 38.000 0.202 0.000 1.094 208 I HN 0.014 nan 8.210 nan 0.000 0.425 209 V N 1.446 121.188 119.914 -0.287 0.000 2.252 209 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 209 V C 2.801 178.769 176.094 -0.210 0.000 1.056 209 V CA 1.988 64.065 62.300 -0.372 0.000 1.022 209 V CB -0.823 30.840 31.823 -0.267 0.000 0.641 209 V HN 0.404 nan 8.190 nan 0.000 0.445 210 R N 0.021 120.449 120.500 -0.119 0.000 2.094 210 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 210 R C 2.150 178.402 176.300 -0.080 0.000 1.137 210 R CA 2.381 58.435 56.100 -0.077 0.000 0.943 210 R CB -0.791 29.480 30.300 -0.050 0.000 0.850 210 R HN 0.541 nan 8.270 nan 0.000 0.433 211 D N 0.287 120.655 120.400 -0.053 0.000 2.263 211 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 211 D C 1.951 178.151 176.300 -0.167 0.000 0.971 211 D CA 0.758 54.742 54.000 -0.026 0.000 0.867 211 D CB -0.044 40.822 40.800 0.109 0.000 0.929 211 D HN 0.374 nan 8.370 nan 0.000 0.492 212 I N 0.238 120.614 120.570 -0.325 0.000 2.233 212 I HA -0.182 3.987 4.170 -0.000 0.000 0.243 212 I C 2.558 178.512 176.117 -0.272 0.000 1.093 212 I CA 0.618 61.579 61.300 -0.565 0.000 1.380 212 I CB -0.307 37.364 38.000 -0.549 0.000 1.067 212 I HN -0.026 nan 8.210 nan 0.000 0.413 213 K N 1.788 122.092 120.400 -0.161 0.000 2.001 213 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 213 K C 1.877 178.490 176.600 0.022 0.000 1.050 213 K CA 2.102 58.374 56.287 -0.025 0.000 0.934 213 K CB -0.162 32.342 32.500 0.008 0.000 0.718 213 K HN 0.369 nan 8.250 nan 0.000 0.443 214 E N 0.285 120.458 120.200 -0.045 0.000 2.077 214 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 214 E C 2.234 178.816 176.600 -0.030 0.000 0.989 214 E CA 1.184 57.546 56.400 -0.064 0.000 0.800 214 E CB 0.027 29.683 29.700 -0.074 0.000 0.746 214 E HN 0.344 nan 8.360 nan 0.000 0.452 215 K N -0.025 120.347 120.400 -0.047 0.000 2.098 215 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 215 K C 1.650 178.246 176.600 -0.006 0.000 1.051 215 K CA 0.645 56.916 56.287 -0.025 0.000 0.957 215 K CB 0.232 32.711 32.500 -0.035 0.000 0.738 215 K HN -0.008 nan 8.250 nan 0.000 0.447 216 L N -0.046 121.146 121.223 -0.052 0.000 2.609 216 L HA 0.112 4.451 4.340 -0.000 0.000 0.230 216 L C 0.295 177.192 176.870 0.045 0.000 1.087 216 L CA 0.299 55.137 54.840 -0.003 0.000 0.874 216 L CB 0.215 42.226 42.059 -0.081 0.000 1.114 216 L HN 0.041 nan 8.230 nan 0.000 0.488 217 C N 0.754 120.083 119.300 0.048 0.000 2.601 217 C HA 0.448 4.908 4.460 -0.000 0.000 0.409 217 C C 0.290 175.382 174.990 0.170 0.000 1.293 217 C CA -0.635 58.397 59.018 0.024 0.000 2.101 217 C CB -0.916 26.864 27.740 0.067 0.000 2.639 217 C HN 0.450 nan 8.230 nan 0.000 0.592 218 Y N 0.261 120.647 120.300 0.143 0.000 2.805 218 Y HA 0.865 5.415 4.550 -0.000 0.000 0.323 218 Y C -1.001 174.961 175.900 0.104 0.000 1.279 218 Y CA -1.686 56.504 58.100 0.150 0.000 1.103 218 Y CB 0.309 38.840 38.460 0.119 0.000 1.324 218 Y HN 0.298 nan 8.280 nan 0.000 0.498 219 V N 1.400 121.577 119.914 0.438 0.000 2.604 219 V HA 0.824 4.944 4.120 -0.000 0.000 0.305 219 V C -0.090 176.184 176.094 0.301 0.000 1.043 219 V CA -0.758 61.691 62.300 0.248 0.000 0.888 219 V CB 1.171 33.101 31.823 0.178 0.000 0.995 219 V HN 1.118 nan 8.190 nan 0.000 0.429 220 A N 3.059 125.982 122.820 0.172 0.000 2.331 220 A HA 0.593 4.912 4.320 -0.000 0.000 0.283 220 A C 0.632 178.169 177.584 -0.078 0.000 1.142 220 A CA -0.267 51.806 52.037 0.060 0.000 0.812 220 A CB 0.677 19.664 19.000 -0.022 0.000 1.074 220 A HN 0.823 nan 8.150 nan 0.000 0.497 221 L N 0.753 121.922 121.223 -0.090 0.000 2.131 221 L HA 0.131 4.471 4.340 -0.000 0.000 0.206 221 L C 0.146 176.936 176.870 -0.133 0.000 1.087 221 L CA 1.798 56.567 54.840 -0.119 0.000 0.767 221 L CB -0.180 41.824 42.059 -0.092 0.000 0.917 221 L HN 0.732 nan 8.230 nan 0.000 0.441 222 D N -1.887 118.446 120.400 -0.112 0.000 2.620 222 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 222 D C 0.511 176.790 176.300 -0.036 0.000 1.207 222 D CA -0.447 53.504 54.000 -0.082 0.000 0.884 222 D CB 1.136 41.884 40.800 -0.086 0.000 1.262 222 D HN -0.039 nan 8.370 nan 0.000 0.552 223 F N 4.193 124.062 119.950 -0.135 0.000 2.000 223 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 223 F C 1.975 177.769 175.800 -0.011 0.000 1.159 223 F CA 1.566 59.538 58.000 -0.047 0.000 1.171 223 F CB -0.098 38.921 39.000 0.032 0.000 0.971 223 F HN 0.400 nan 8.300 nan 0.000 0.479 224 E N 0.037 120.157 120.200 -0.133 0.000 2.095 224 E HA -0.315 4.035 4.350 -0.000 0.000 0.212 224 E C 2.045 178.526 176.600 -0.198 0.000 1.044 224 E CA 1.854 58.121 56.400 -0.222 0.000 0.857 224 E CB -0.883 28.772 29.700 -0.074 0.000 0.764 224 E HN 0.505 nan 8.360 nan 0.000 0.462 225 Q N 0.264 119.979 119.800 -0.141 0.000 2.226 225 Q HA -0.097 4.242 4.340 -0.000 0.000 0.204 225 Q C 1.946 177.842 176.000 -0.174 0.000 0.975 225 Q CA 0.853 56.577 55.803 -0.132 0.000 0.866 225 Q CB -0.057 28.620 28.738 -0.101 0.000 0.915 225 Q HN 0.381 nan 8.270 nan 0.000 0.440 226 E N -0.616 119.418 120.200 -0.277 0.000 2.216 226 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 226 E C 1.765 178.180 176.600 -0.308 0.000 0.988 226 E CA 0.296 56.433 56.400 -0.438 0.000 0.834 226 E CB 0.044 29.202 29.700 -0.903 0.000 0.772 226 E HN 0.210 nan 8.360 nan 0.000 0.479 227 M N 1.019 120.494 119.600 -0.208 0.000 2.099 227 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 227 M C 2.120 178.413 176.300 -0.012 0.000 1.067 227 M CA 1.541 56.840 55.300 -0.001 0.000 1.124 227 M CB -0.559 31.848 32.600 -0.322 0.000 1.353 227 M HN 0.052 nan 8.290 nan 0.000 0.410 228 A N -1.585 121.190 122.820 -0.075 0.000 1.902 228 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 228 A C 2.185 179.754 177.584 -0.025 0.000 1.181 228 A CA 2.284 54.292 52.037 -0.049 0.000 0.623 228 A CB -1.337 17.626 19.000 -0.061 0.000 0.818 228 A HN 0.536 nan 8.150 nan 0.000 0.443 229 T N 0.026 114.558 114.554 -0.036 0.000 3.035 229 T HA 0.159 4.508 4.350 -0.000 0.000 0.268 229 T C 2.026 176.746 174.700 0.034 0.000 1.109 229 T CA 0.994 63.084 62.100 -0.017 0.000 1.119 229 T CB -0.227 68.614 68.868 -0.045 0.000 0.900 229 T HN 0.570 nan 8.240 nan 0.000 0.503 230 A N 1.565 124.436 122.820 0.084 0.000 1.872 230 A HA 0.262 4.582 4.320 -0.000 0.000 0.214 230 A C 2.616 180.252 177.584 0.086 0.000 1.187 230 A CA 1.471 53.609 52.037 0.167 0.000 0.614 230 A CB -1.015 18.174 19.000 0.315 0.000 0.826 230 A HN 0.479 nan 8.150 nan 0.000 0.442 231 A N -0.654 122.197 122.820 0.051 0.000 2.067 231 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 231 A C 2.228 179.821 177.584 0.016 0.000 1.158 231 A CA 1.810 53.861 52.037 0.022 0.000 0.661 231 A CB -0.549 18.454 19.000 0.004 0.000 0.801 231 A HN 0.422 nan 8.150 nan 0.000 0.452 232 S N 0.025 115.735 115.700 0.016 0.000 2.527 232 S HA 0.163 4.633 4.470 -0.000 0.000 0.222 232 S C 0.533 175.143 174.600 0.017 0.000 0.985 232 S CA 0.567 58.773 58.200 0.010 0.000 0.921 232 S CB -0.432 62.769 63.200 0.001 0.000 0.772 232 S HN 0.866 nan 8.310 nan 0.000 0.529 233 S N 0.502 116.220 115.700 0.030 0.000 3.568 233 S HA -0.175 4.295 4.470 -0.000 0.000 0.835 233 S C 0.522 175.145 174.600 0.037 0.000 1.288 233 S CA 0.069 58.292 58.200 0.038 0.000 0.971 233 S CB -1.202 62.018 63.200 0.033 0.000 0.503 233 S HN 0.738 nan 8.310 nan 0.000 0.380 234 S N -1.427 114.302 115.700 0.048 0.000 3.391 234 S HA -0.147 4.323 4.470 -0.000 0.000 0.283 234 S C 0.476 175.103 174.600 0.046 0.000 1.272 234 S CA 0.884 59.112 58.200 0.047 0.000 0.912 234 S CB -1.574 61.648 63.200 0.037 0.000 1.109 234 S HN 1.496 nan 8.310 nan 0.000 0.648 235 S N -0.874 114.857 115.700 0.051 0.000 3.009 235 S HA 0.491 4.961 4.470 -0.000 0.000 0.254 235 S C 0.392 175.029 174.600 0.062 0.000 1.004 235 S CA 0.027 58.253 58.200 0.043 0.000 1.119 235 S CB 0.255 63.468 63.200 0.022 0.000 1.075 235 S HN 0.514 nan 8.310 nan 0.000 0.618 236 L N 0.730 122.011 121.223 0.097 0.000 3.174 236 L HA 0.507 4.846 4.340 -0.000 0.000 0.283 236 L C -0.594 176.380 176.870 0.173 0.000 1.187 236 L CA 0.025 54.965 54.840 0.166 0.000 1.018 236 L CB 0.459 42.633 42.059 0.192 0.000 1.433 236 L HN 0.070 nan 8.230 nan 0.000 0.593 237 E N 1.897 122.167 120.200 0.117 0.000 2.081 237 E HA 0.251 4.601 4.350 -0.000 0.000 0.281 237 E C -0.878 175.781 176.600 0.099 0.000 0.986 237 E CA -0.247 56.211 56.400 0.097 0.000 0.796 237 E CB 1.674 31.418 29.700 0.074 0.000 1.085 237 E HN -0.001 nan 8.360 nan 0.000 0.398 238 K N 1.063 121.525 120.400 0.104 0.000 2.203 238 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 238 K C -0.690 175.985 176.600 0.125 0.000 0.944 238 K CA -0.465 55.889 56.287 0.111 0.000 0.829 238 K CB 1.584 34.155 32.500 0.117 0.000 1.125 238 K HN 0.383 nan 8.250 nan 0.000 0.430 239 S N 1.074 116.859 115.700 0.142 0.000 2.651 239 S HA 0.528 4.998 4.470 -0.000 0.000 0.291 239 S C -1.355 173.405 174.600 0.266 0.000 1.141 239 S CA -0.779 57.529 58.200 0.180 0.000 1.027 239 S CB 1.011 64.291 63.200 0.134 0.000 1.043 239 S HN 0.507 nan 8.310 nan 0.000 0.530 240 Y N 0.624 120.985 120.300 0.102 0.000 2.401 240 Y HA 0.382 4.932 4.550 -0.000 0.000 0.330 240 Y C -0.859 175.094 175.900 0.088 0.000 1.071 240 Y CA -0.937 57.219 58.100 0.094 0.000 1.049 240 Y CB 1.507 40.031 38.460 0.108 0.000 1.239 240 Y HN 0.885 nan 8.280 nan 0.000 0.437 241 E N 6.701 126.708 120.200 -0.321 0.000 2.105 241 E HA 0.284 4.634 4.350 -0.000 0.000 0.285 241 E C -0.641 175.683 176.600 -0.460 0.000 1.055 241 E CA -0.462 55.754 56.400 -0.307 0.000 0.843 241 E CB 0.543 30.138 29.700 -0.176 0.000 1.067 241 E HN 0.641 nan 8.360 nan 0.000 0.398 242 L N 5.994 127.068 121.223 -0.249 0.000 2.461 242 L HA 0.040 4.380 4.340 -0.000 0.000 0.259 242 L C -0.989 175.803 176.870 -0.130 0.000 1.248 242 L CA -0.730 54.020 54.840 -0.148 0.000 0.823 242 L CB -0.278 41.749 42.059 -0.055 0.000 1.111 242 L HN 0.662 nan 8.230 nan 0.000 0.516 243 P HA -0.094 nan 4.420 nan 0.000 0.210 243 P C -0.178 177.091 177.300 -0.052 0.000 1.192 243 P CA 0.812 63.879 63.100 -0.055 0.000 0.913 243 P CB 0.203 31.890 31.700 -0.023 0.000 0.774 244 D N -0.508 119.867 120.400 -0.042 0.000 2.443 244 D HA 0.521 5.161 4.640 -0.000 0.000 0.221 244 D C 0.421 176.688 176.300 -0.055 0.000 1.097 244 D CA 0.354 54.328 54.000 -0.043 0.000 0.865 244 D CB 0.370 41.150 40.800 -0.034 0.000 1.034 244 D HN 0.367 nan 8.370 nan 0.000 0.511 245 G N 2.307 111.071 108.800 -0.060 0.000 2.278 245 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.265 245 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.265 245 G C -0.729 174.127 174.900 -0.074 0.000 1.329 245 G CA -0.986 44.072 45.100 -0.070 0.000 1.017 245 G HN 0.481 nan 8.290 nan 0.000 0.472 246 Q N -0.970 118.776 119.800 -0.088 0.000 2.539 246 Q HA 0.392 4.732 4.340 -0.000 0.000 0.268 246 Q C 0.007 175.966 176.000 -0.068 0.000 1.109 246 Q CA 0.142 55.895 55.803 -0.084 0.000 0.968 246 Q CB 0.653 29.316 28.738 -0.125 0.000 1.309 246 Q HN 0.545 nan 8.270 nan 0.000 0.497 247 V N 5.246 125.137 119.914 -0.037 0.000 2.333 247 V HA 0.249 4.369 4.120 -0.000 0.000 0.274 247 V C 0.258 176.378 176.094 0.043 0.000 1.028 247 V CA -0.376 61.927 62.300 0.004 0.000 0.851 247 V CB 0.238 32.072 31.823 0.018 0.000 1.000 247 V HN 0.626 nan 8.190 nan 0.000 0.456 248 I N 2.565 123.200 120.570 0.109 0.000 2.970 248 I HA 0.716 4.885 4.170 -0.000 0.000 0.310 248 I C -0.050 176.261 176.117 0.324 0.000 1.010 248 I CA 0.147 61.577 61.300 0.217 0.000 1.228 248 I CB 1.794 39.987 38.000 0.321 0.000 1.433 248 I HN 0.466 nan 8.210 nan 0.000 0.573 249 T N 5.837 120.661 114.554 0.449 0.000 2.928 249 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 249 T C -0.284 174.499 174.700 0.139 0.000 1.000 249 T CA -0.442 61.813 62.100 0.258 0.000 0.989 249 T CB 1.404 70.380 68.868 0.180 0.000 1.005 249 T HN 0.573 nan 8.240 nan 0.000 0.442 250 I N -0.336 120.278 120.570 0.074 0.000 2.740 250 I HA 0.964 5.133 4.170 -0.000 0.000 0.303 250 I C 0.311 176.420 176.117 -0.015 0.000 1.044 250 I CA -0.966 60.315 61.300 -0.033 0.000 1.064 250 I CB 1.520 39.487 38.000 -0.055 0.000 1.249 250 I HN 0.768 nan 8.210 nan 0.000 0.433 251 G N 3.094 111.857 108.800 -0.062 0.000 2.683 251 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.149 251 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.149 251 G C 0.749 175.592 174.900 -0.096 0.000 1.467 251 G CA 0.036 45.130 45.100 -0.010 0.000 0.806 251 G HN 0.609 nan 8.290 nan 0.000 0.709 252 N N 0.859 119.457 118.700 -0.170 0.000 2.137 252 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 252 N C 1.983 177.154 175.510 -0.564 0.000 1.017 252 N CA 1.594 54.412 53.050 -0.387 0.000 0.859 252 N CB 0.098 38.444 38.487 -0.236 0.000 1.002 252 N HN 0.291 nan 8.380 nan 0.000 0.428 253 E N 0.658 120.648 120.200 -0.349 0.000 2.160 253 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 253 E C 2.075 178.480 176.600 -0.325 0.000 0.991 253 E CA 0.759 56.967 56.400 -0.320 0.000 0.810 253 E CB -0.060 29.488 29.700 -0.254 0.000 0.742 253 E HN 0.337 nan 8.360 nan 0.000 0.466 254 R N 0.022 120.336 120.500 -0.309 0.000 2.082 254 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 254 R C 2.176 178.202 176.300 -0.457 0.000 1.136 254 R CA 1.753 57.665 56.100 -0.313 0.000 0.935 254 R CB -0.723 29.456 30.300 -0.201 0.000 0.842 254 R HN 0.425 nan 8.270 nan 0.000 0.430 255 F N -0.398 119.259 119.950 -0.489 0.000 2.732 255 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 255 F C 1.816 177.560 175.800 -0.093 0.000 1.110 255 F CA -0.264 57.479 58.000 -0.428 0.000 1.355 255 F CB -0.040 38.789 39.000 -0.286 0.000 1.081 255 F HN -0.235 nan 8.300 nan 0.000 0.565 256 R N 0.243 120.564 120.500 -0.300 0.000 2.128 256 R HA 0.013 4.353 4.340 -0.000 0.000 0.211 256 R C 2.335 178.714 176.300 0.132 0.000 1.067 256 R CA 1.146 57.228 56.100 -0.031 0.000 1.010 256 R CB -0.496 29.763 30.300 -0.068 0.000 0.922 256 R HN 0.610 nan 8.270 nan 0.000 0.457 257 C N 0.187 119.513 119.300 0.042 0.000 2.462 257 C HA 0.130 4.589 4.460 -0.000 0.000 0.278 257 C C -0.564 174.387 174.990 -0.065 0.000 1.253 257 C CA 0.202 59.327 59.018 0.180 0.000 1.713 257 C CB -1.382 26.402 27.740 0.074 0.000 2.049 257 C HN 0.175 nan 8.230 nan 0.000 0.477 258 P HA -0.119 nan 4.420 nan 0.000 0.218 258 P C 1.493 178.661 177.300 -0.219 0.000 1.148 258 P CA 2.073 64.886 63.100 -0.478 0.000 0.822 258 P CB -0.276 30.994 31.700 -0.717 0.000 0.784 259 E N 0.378 120.460 120.200 -0.197 0.000 2.267 259 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 259 E C 1.793 178.089 176.600 -0.505 0.000 0.998 259 E CA 1.236 57.438 56.400 -0.331 0.000 0.830 259 E CB -1.118 28.198 29.700 -0.641 0.000 0.751 259 E HN 0.105 nan 8.360 nan 0.000 0.491 260 A N 0.203 122.774 122.820 -0.415 0.000 2.121 260 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 260 A C 2.110 179.525 177.584 -0.281 0.000 1.154 260 A CA 0.896 52.681 52.037 -0.420 0.000 0.679 260 A CB -0.491 18.306 19.000 -0.338 0.000 0.795 260 A HN 0.357 nan 8.150 nan 0.000 0.458 261 L N -1.992 119.099 121.223 -0.219 0.000 2.017 261 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 261 L C 2.161 178.857 176.870 -0.289 0.000 1.073 261 L CA 1.486 56.167 54.840 -0.265 0.000 0.745 261 L CB -0.573 41.283 42.059 -0.338 0.000 0.894 261 L HN 0.454 nan 8.230 nan 0.000 0.432 262 F N -0.879 118.955 119.950 -0.195 0.000 2.615 262 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 262 F C 1.055 176.754 175.800 -0.168 0.000 1.124 262 F CA 0.367 58.295 58.000 -0.119 0.000 1.451 262 F CB 0.054 38.886 39.000 -0.281 0.000 1.103 262 F HN 0.074 nan 8.300 nan 0.000 0.569 263 Q N -0.149 119.523 119.800 -0.214 0.000 3.090 263 Q HA 0.198 4.538 4.340 -0.000 0.000 0.241 263 Q C -2.175 173.666 176.000 -0.266 0.000 0.958 263 Q CA -1.484 54.127 55.803 -0.319 0.000 0.715 263 Q CB 1.577 29.873 28.738 -0.736 0.000 1.298 263 Q HN -0.019 nan 8.270 nan 0.000 0.468 264 P HA -0.131 nan 4.420 nan 0.000 0.234 264 P C 1.130 178.419 177.300 -0.019 0.000 1.167 264 P CA 0.919 63.967 63.100 -0.088 0.000 0.763 264 P CB 0.342 31.996 31.700 -0.077 0.000 0.835 265 S N -2.048 113.678 115.700 0.042 0.000 2.447 265 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 265 S C 1.657 176.339 174.600 0.136 0.000 1.006 265 S CA 0.628 58.877 58.200 0.083 0.000 0.957 265 S CB -1.459 61.805 63.200 0.107 0.000 0.773 265 S HN -0.037 nan 8.310 nan 0.000 0.507 266 F N 1.921 121.775 119.950 -0.159 0.000 2.250 266 F HA 0.170 4.697 4.527 -0.000 0.000 0.301 266 F C 1.604 177.205 175.800 -0.331 0.000 1.077 266 F CA 0.379 58.228 58.000 -0.250 0.000 1.348 266 F CB -0.430 38.328 39.000 -0.404 0.000 1.040 266 F HN 0.232 nan 8.300 nan 0.000 0.509 267 L N -1.282 119.889 121.223 -0.087 0.000 2.791 267 L HA 0.318 4.658 4.340 -0.000 0.000 0.239 267 L C 1.668 178.513 176.870 -0.043 0.000 1.203 267 L CA 0.408 55.175 54.840 -0.123 0.000 1.002 267 L CB -0.580 41.391 42.059 -0.147 0.000 1.295 267 L HN 0.258 nan 8.230 nan 0.000 0.504 268 G N 1.249 110.039 108.800 -0.017 0.000 2.196 268 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.268 268 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.268 268 G C 0.376 175.272 174.900 -0.007 0.000 0.975 268 G CA 0.821 45.918 45.100 -0.004 0.000 0.648 268 G HN 0.490 nan 8.290 nan 0.000 0.538 269 M N -0.288 119.303 119.600 -0.015 0.000 2.300 269 M HA 0.709 5.189 4.480 -0.000 0.000 0.348 269 M C 0.023 176.315 176.300 -0.014 0.000 1.151 269 M CA -0.824 54.465 55.300 -0.019 0.000 1.046 269 M CB 1.654 34.235 32.600 -0.032 0.000 1.647 269 M HN 0.155 nan 8.290 nan 0.000 0.451 270 E N 2.800 122.993 120.200 -0.011 0.000 2.290 270 E HA 0.372 4.721 4.350 -0.000 0.000 0.277 270 E C -1.243 175.346 176.600 -0.019 0.000 1.035 270 E CA -0.025 56.370 56.400 -0.008 0.000 0.873 270 E CB 0.804 30.501 29.700 -0.005 0.000 1.029 270 E HN 0.846 nan 8.360 nan 0.000 0.419 271 S N 3.270 118.957 115.700 -0.022 0.000 2.680 271 S HA 0.167 4.636 4.470 -0.000 0.000 0.284 271 S C -1.053 173.521 174.600 -0.043 0.000 1.055 271 S CA -0.832 57.346 58.200 -0.037 0.000 0.849 271 S CB 0.195 63.364 63.200 -0.051 0.000 1.068 271 S HN 0.660 nan 8.310 nan 0.000 0.453 272 C N 2.533 121.797 119.300 -0.060 0.000 2.500 272 C HA 0.814 5.274 4.460 -0.000 0.000 0.367 272 C C 1.783 176.700 174.990 -0.121 0.000 1.283 272 C CA 0.302 59.268 59.018 -0.087 0.000 2.456 272 C CB 0.203 27.882 27.740 -0.102 0.000 2.457 272 C HN 1.022 nan 8.230 nan 0.000 0.632 273 G N 0.261 108.957 108.800 -0.173 0.000 2.525 273 G HA2 0.436 4.395 3.960 -0.000 0.000 0.287 273 G HA3 0.436 4.395 3.960 -0.000 0.000 0.287 273 G C 0.812 175.564 174.900 -0.246 0.000 1.350 273 G CA -0.349 44.667 45.100 -0.139 0.000 1.039 273 G HN 0.573 nan 8.290 nan 0.000 0.513 274 I N 0.646 121.077 120.570 -0.232 0.000 2.127 274 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 274 I C 2.835 178.850 176.117 -0.171 0.000 1.075 274 I CA 1.928 63.069 61.300 -0.265 0.000 1.334 274 I CB -0.566 37.139 38.000 -0.492 0.000 1.040 274 I HN 0.695 nan 8.210 nan 0.000 0.405 275 H N 0.057 119.039 119.070 -0.146 0.000 2.267 275 H HA -0.207 4.349 4.556 -0.000 0.000 0.297 275 H C 1.978 177.356 175.328 0.083 0.000 1.080 275 H CA 1.983 58.056 56.048 0.041 0.000 1.278 275 H CB -1.131 28.742 29.762 0.186 0.000 1.365 275 H HN 0.487 nan 8.280 nan 0.000 0.489 276 E N 0.509 120.223 120.200 -0.809 0.000 2.153 276 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 276 E C 1.992 178.549 176.600 -0.071 0.000 0.988 276 E CA 1.432 57.633 56.400 -0.331 0.000 0.811 276 E CB 0.173 29.616 29.700 -0.429 0.000 0.746 276 E HN 0.549 nan 8.360 nan 0.000 0.466 277 T N -0.140 114.324 114.554 -0.150 0.000 2.643 277 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 277 T C 1.884 176.565 174.700 -0.031 0.000 1.045 277 T CA 1.805 63.858 62.100 -0.078 0.000 1.155 277 T CB -0.623 68.182 68.868 -0.104 0.000 0.863 277 T HN 0.218 nan 8.240 nan 0.000 0.420 278 T N 1.877 116.418 114.554 -0.021 0.000 2.653 278 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 278 T C 1.550 176.260 174.700 0.018 0.000 1.035 278 T CA 1.527 63.626 62.100 -0.001 0.000 1.154 278 T CB -0.593 68.296 68.868 0.035 0.000 0.862 278 T HN 0.364 nan 8.240 nan 0.000 0.441 279 F N 2.092 122.009 119.950 -0.055 0.000 2.102 279 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 279 F C 2.110 177.881 175.800 -0.048 0.000 1.105 279 F CA 1.307 59.294 58.000 -0.021 0.000 1.239 279 F CB -0.626 38.404 39.000 0.050 0.000 0.991 279 F HN 0.176 nan 8.300 nan 0.000 0.474 280 N N -0.561 118.139 118.700 0.000 0.000 2.104 280 N HA -0.216 4.523 4.740 -0.000 0.000 0.190 280 N C 1.977 177.378 175.510 -0.182 0.000 1.024 280 N CA 1.354 54.340 53.050 -0.107 0.000 0.853 280 N CB -0.266 38.217 38.487 -0.007 0.000 1.008 280 N HN 0.232 nan 8.380 nan 0.000 0.424 281 S N 1.221 116.829 115.700 -0.152 0.000 2.359 281 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 281 S C 2.033 176.494 174.600 -0.233 0.000 1.038 281 S CA 0.997 59.097 58.200 -0.166 0.000 1.051 281 S CB -0.324 62.794 63.200 -0.137 0.000 0.944 281 S HN 0.240 nan 8.310 nan 0.000 0.433 282 I N 1.415 121.800 120.570 -0.308 0.000 2.145 282 I HA -0.281 3.888 4.170 -0.000 0.000 0.244 282 I C 2.332 178.246 176.117 -0.338 0.000 1.075 282 I CA 1.108 62.177 61.300 -0.386 0.000 1.332 282 I CB -0.416 37.203 38.000 -0.635 0.000 1.033 282 I HN 0.294 nan 8.210 nan 0.000 0.410 283 M N 0.236 119.591 119.600 -0.408 0.000 2.202 283 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 283 M C 2.023 178.233 176.300 -0.151 0.000 1.063 283 M CA 1.578 56.702 55.300 -0.292 0.000 1.097 283 M CB -1.077 31.316 32.600 -0.345 0.000 1.382 283 M HN 0.170 nan 8.290 nan 0.000 0.413 284 K N -0.583 119.734 120.400 -0.138 0.000 2.439 284 K HA 0.005 4.324 4.320 -0.000 0.000 0.197 284 K C 0.823 177.435 176.600 0.019 0.000 1.041 284 K CA 0.200 56.458 56.287 -0.048 0.000 0.970 284 K CB -0.307 32.152 32.500 -0.068 0.000 0.773 284 K HN 0.348 nan 8.250 nan 0.000 0.479 285 C N 1.525 120.796 119.300 -0.048 0.000 2.470 285 C HA 0.127 4.586 4.460 -0.000 0.000 0.350 285 C C 0.945 175.944 174.990 0.016 0.000 1.341 285 C CA -1.247 57.782 59.018 0.018 0.000 2.440 285 C CB 0.617 28.306 27.740 -0.085 0.000 2.295 285 C HN 0.428 nan 8.230 nan 0.000 0.645 286 D N 0.488 120.893 120.400 0.009 0.000 2.425 286 D HA 0.022 4.662 4.640 -0.000 0.000 0.247 286 D C 1.300 177.568 176.300 -0.053 0.000 1.147 286 D CA -0.006 53.975 54.000 -0.032 0.000 0.879 286 D CB 1.192 41.953 40.800 -0.065 0.000 1.179 286 D HN 0.468 nan 8.370 nan 0.000 0.456 287 V N 1.756 121.649 119.914 -0.034 0.000 2.546 287 V HA -0.241 3.878 4.120 -0.000 0.000 0.254 287 V C 1.278 177.356 176.094 -0.027 0.000 1.076 287 V CA 1.718 64.005 62.300 -0.022 0.000 1.087 287 V CB -0.415 31.402 31.823 -0.010 0.000 0.674 287 V HN 0.409 nan 8.190 nan 0.000 0.470 288 D N 0.853 121.222 120.400 -0.051 0.000 2.277 288 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 288 D C 1.983 178.228 176.300 -0.091 0.000 0.962 288 D CA 1.721 55.686 54.000 -0.058 0.000 0.865 288 D CB -0.009 40.755 40.800 -0.060 0.000 0.939 288 D HN 0.775 nan 8.370 nan 0.000 0.510 289 I N -2.433 118.050 120.570 -0.144 0.000 3.462 289 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 289 I C 1.974 178.034 176.117 -0.095 0.000 1.236 289 I CA -0.131 61.062 61.300 -0.178 0.000 1.418 289 I CB 0.108 37.894 38.000 -0.357 0.000 1.102 289 I HN -0.286 nan 8.210 nan 0.000 0.441 290 R N 2.048 122.507 120.500 -0.068 0.000 2.162 290 R HA -0.267 4.073 4.340 -0.000 0.000 0.245 290 R C 2.316 178.671 176.300 0.092 0.000 1.129 290 R CA 2.534 58.617 56.100 -0.028 0.000 0.940 290 R CB -0.637 29.680 30.300 0.029 0.000 0.875 290 R HN 0.386 nan 8.270 nan 0.000 0.437 291 K N 0.335 120.811 120.400 0.127 0.000 2.218 291 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 291 K C 1.015 177.689 176.600 0.124 0.000 1.046 291 K CA 1.621 58.004 56.287 0.160 0.000 0.933 291 K CB 0.018 32.569 32.500 0.084 0.000 0.728 291 K HN 0.282 nan 8.250 nan 0.000 0.454 292 D N -0.078 120.357 120.400 0.057 0.000 2.354 292 D HA -0.002 4.637 4.640 -0.000 0.000 0.209 292 D C 1.681 177.995 176.300 0.023 0.000 1.015 292 D CA 0.314 54.337 54.000 0.040 0.000 0.867 292 D CB 0.403 41.214 40.800 0.018 0.000 0.933 292 D HN 0.239 nan 8.370 nan 0.000 0.520 293 L N -0.376 120.838 121.223 -0.015 0.000 2.121 293 L HA -0.086 4.254 4.340 -0.000 0.000 0.200 293 L C 2.128 178.969 176.870 -0.049 0.000 1.077 293 L CA 0.558 55.349 54.840 -0.082 0.000 0.766 293 L CB -0.580 41.363 42.059 -0.193 0.000 0.931 293 L HN -0.041 nan 8.230 nan 0.000 0.452 294 Y N 0.636 120.945 120.300 0.015 0.000 2.348 294 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 294 Y C 2.002 177.926 175.900 0.039 0.000 1.173 294 Y CA 1.070 59.194 58.100 0.039 0.000 1.263 294 Y CB -0.405 38.084 38.460 0.049 0.000 0.974 294 Y HN 0.174 nan 8.280 nan 0.000 0.547 295 A N -0.928 121.993 122.820 0.168 0.000 2.713 295 A HA 0.343 4.663 4.320 -0.000 0.000 0.296 295 A C 0.315 177.944 177.584 0.076 0.000 1.255 295 A CA -0.182 51.924 52.037 0.114 0.000 0.955 295 A CB -0.147 18.910 19.000 0.094 0.000 1.149 295 A HN 0.241 nan 8.150 nan 0.000 0.538 296 N N 0.096 118.834 118.700 0.064 0.000 2.609 296 N HA 0.059 4.799 4.740 -0.000 0.000 0.251 296 N C -1.114 174.411 175.510 0.026 0.000 1.526 296 N CA 0.001 53.075 53.050 0.040 0.000 0.931 296 N CB 0.812 39.316 38.487 0.029 0.000 1.460 296 N HN 0.069 nan 8.380 nan 0.000 0.526 297 T N 0.610 115.188 114.554 0.040 0.000 2.997 297 T HA 0.291 4.641 4.350 -0.000 0.000 0.311 297 T C 0.689 175.410 174.700 0.035 0.000 1.079 297 T CA -0.146 61.972 62.100 0.030 0.000 0.982 297 T CB 0.996 69.894 68.868 0.050 0.000 1.032 297 T HN -0.157 nan 8.240 nan 0.000 0.581 298 V N 4.677 124.604 119.914 0.021 0.000 2.686 298 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 298 V C -0.055 176.053 176.094 0.025 0.000 1.057 298 V CA -0.807 61.508 62.300 0.025 0.000 1.012 298 V CB 1.240 33.073 31.823 0.017 0.000 1.006 298 V HN 0.532 nan 8.190 nan 0.000 0.477 299 L N 3.942 125.183 121.223 0.031 0.000 2.334 299 L HA 0.756 5.096 4.340 -0.000 0.000 0.276 299 L C 0.075 176.960 176.870 0.025 0.000 1.014 299 L CA 0.284 55.141 54.840 0.028 0.000 0.815 299 L CB 1.842 43.923 42.059 0.037 0.000 1.268 299 L HN 0.907 nan 8.230 nan 0.000 0.428 300 S N 0.214 115.924 115.700 0.017 0.000 2.579 300 S HA 0.972 5.441 4.470 -0.000 0.000 0.272 300 S C -0.368 174.230 174.600 -0.002 0.000 1.141 300 S CA -0.410 57.799 58.200 0.015 0.000 0.843 300 S CB 1.867 65.084 63.200 0.027 0.000 1.122 300 S HN 1.405 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.601 108.800 -0.019 0.000 2.697 301 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 301 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 301 G C 0.672 175.521 174.900 -0.085 0.000 1.179 301 G CA -0.079 44.993 45.100 -0.046 0.000 0.765 301 G HN 1.645 nan 8.290 nan 0.000 0.649 302 G N -0.211 108.519 108.800 -0.118 0.000 2.491 302 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 302 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 302 G C 1.863 176.631 174.900 -0.219 0.000 1.180 302 G CA 2.278 47.278 45.100 -0.165 0.000 0.774 302 G HN 1.583 nan 8.290 nan 0.000 0.562 303 T N 0.981 115.425 114.554 -0.183 0.000 3.118 303 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 303 T C 2.400 177.027 174.700 -0.121 0.000 1.166 303 T CA 1.719 63.701 62.100 -0.196 0.000 1.073 303 T CB -0.409 68.433 68.868 -0.043 0.000 0.884 303 T HN 0.621 nan 8.240 nan 0.000 0.550 304 T N -1.030 113.466 114.554 -0.098 0.000 3.044 304 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 304 T C 1.716 176.404 174.700 -0.020 0.000 1.081 304 T CA -0.138 61.958 62.100 -0.007 0.000 1.040 304 T CB -0.242 68.627 68.868 0.002 0.000 0.962 304 T HN 0.258 nan 8.240 nan 0.000 0.506 305 M N 0.543 120.055 119.600 -0.148 0.000 2.686 305 M HA 0.144 4.624 4.480 -0.000 0.000 0.246 305 M C -0.447 175.818 176.300 -0.059 0.000 1.096 305 M CA 0.342 55.571 55.300 -0.117 0.000 1.076 305 M CB -0.711 31.798 32.600 -0.152 0.000 1.504 305 M HN 0.242 nan 8.290 nan 0.000 0.524 306 Y N 1.879 122.205 120.300 0.045 0.000 2.713 306 Y HA 0.108 4.657 4.550 -0.000 0.000 0.341 306 Y C -1.872 174.091 175.900 0.104 0.000 1.167 306 Y CA -2.333 55.811 58.100 0.073 0.000 1.503 306 Y CB -0.935 37.572 38.460 0.079 0.000 1.199 306 Y HN 0.070 nan 8.280 nan 0.000 0.525 307 P HA 0.049 nan 4.420 nan 0.000 0.265 307 P C 0.932 178.363 177.300 0.218 0.000 1.187 307 P CA 1.551 64.770 63.100 0.198 0.000 0.766 307 P CB 0.672 32.478 31.700 0.177 0.000 0.820 308 G N 2.504 111.393 108.800 0.148 0.000 2.241 308 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.244 308 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.244 308 G C 0.973 175.955 174.900 0.138 0.000 0.998 308 G CA 0.212 45.386 45.100 0.123 0.000 0.621 308 G HN 0.570 nan 8.290 nan 0.000 0.519 309 I N 1.238 121.928 120.570 0.199 0.000 2.423 309 I HA 0.040 4.210 4.170 -0.000 0.000 0.254 309 I C 2.827 179.074 176.117 0.217 0.000 1.151 309 I CA 2.083 63.540 61.300 0.262 0.000 1.421 309 I CB -0.181 37.989 38.000 0.283 0.000 1.079 309 I HN 0.424 nan 8.210 nan 0.000 0.431 310 A N 0.511 123.417 122.820 0.144 0.000 1.855 310 A HA -0.261 4.059 4.320 -0.000 0.000 0.215 310 A C 1.831 179.473 177.584 0.096 0.000 1.191 310 A CA 2.249 54.354 52.037 0.113 0.000 0.613 310 A CB -0.881 18.169 19.000 0.083 0.000 0.829 310 A HN 0.484 nan 8.150 nan 0.000 0.442 311 D N -1.248 119.192 120.400 0.065 0.000 2.144 311 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 311 D C 2.123 178.427 176.300 0.007 0.000 0.978 311 D CA 1.348 55.366 54.000 0.030 0.000 0.833 311 D CB -0.083 40.721 40.800 0.007 0.000 0.961 311 D HN 0.309 nan 8.370 nan 0.000 0.470 312 R N 0.175 120.668 120.500 -0.012 0.000 2.115 312 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 312 R C 1.822 178.128 176.300 0.009 0.000 1.111 312 R CA 0.936 56.952 56.100 -0.140 0.000 0.976 312 R CB -0.285 29.799 30.300 -0.360 0.000 0.870 312 R HN 0.159 nan 8.270 nan 0.000 0.445 313 M N -0.170 119.540 119.600 0.184 0.000 2.123 313 M HA -0.067 4.412 4.480 -0.000 0.000 0.263 313 M C 2.121 178.518 176.300 0.161 0.000 1.069 313 M CA 1.619 57.075 55.300 0.260 0.000 1.133 313 M CB -0.251 32.484 32.600 0.224 0.000 1.356 313 M HN 0.146 nan 8.290 nan 0.000 0.415 314 Q N 0.538 120.402 119.800 0.108 0.000 2.096 314 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 314 Q C 2.035 178.069 176.000 0.056 0.000 0.982 314 Q CA 2.018 57.870 55.803 0.081 0.000 0.850 314 Q CB -0.325 28.448 28.738 0.057 0.000 0.901 314 Q HN 0.640 nan 8.270 nan 0.000 0.422 315 K N -0.129 120.286 120.400 0.024 0.000 2.076 315 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 315 K C 1.609 178.201 176.600 -0.013 0.000 1.051 315 K CA 0.946 57.226 56.287 -0.011 0.000 0.949 315 K CB 0.064 32.534 32.500 -0.051 0.000 0.726 315 K HN 0.080 nan 8.250 nan 0.000 0.443 316 E N 0.953 121.153 120.200 0.000 0.000 2.150 316 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 316 E C 2.116 178.768 176.600 0.088 0.000 0.985 316 E CA 0.872 57.276 56.400 0.007 0.000 0.814 316 E CB 0.031 29.720 29.700 -0.018 0.000 0.752 316 E HN 0.455 nan 8.360 nan 0.000 0.466 317 I N 0.846 121.497 120.570 0.135 0.000 2.406 317 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 317 I C 2.112 178.272 176.117 0.073 0.000 1.122 317 I CA 0.868 62.266 61.300 0.162 0.000 1.431 317 I CB -0.451 37.712 38.000 0.271 0.000 1.087 317 I HN 0.012 nan 8.210 nan 0.000 0.424 318 T N 1.205 115.783 114.554 0.041 0.000 2.803 318 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 318 T C 1.876 176.545 174.700 -0.051 0.000 1.052 318 T CA 1.461 63.552 62.100 -0.014 0.000 1.136 318 T CB -0.153 68.709 68.868 -0.010 0.000 0.864 318 T HN 0.472 nan 8.240 nan 0.000 0.467 319 A N 0.294 123.081 122.820 -0.055 0.000 2.169 319 A HA 0.323 4.643 4.320 -0.000 0.000 0.212 319 A C 2.064 179.567 177.584 -0.135 0.000 1.153 319 A CA 0.425 52.416 52.037 -0.076 0.000 0.756 319 A CB -0.320 18.642 19.000 -0.062 0.000 0.813 319 A HN 0.471 nan 8.150 nan 0.000 0.471 320 L N -1.285 119.802 121.223 -0.227 0.000 2.354 320 L HA 0.250 4.590 4.340 -0.000 0.000 0.212 320 L C 1.304 177.882 176.870 -0.487 0.000 1.091 320 L CA 0.349 54.864 54.840 -0.541 0.000 0.828 320 L CB -0.173 41.275 42.059 -1.020 0.000 0.973 320 L HN 0.368 nan 8.230 nan 0.000 0.461 321 A N -0.111 122.618 122.820 -0.152 0.000 2.294 321 A HA 0.642 4.962 4.320 -0.000 0.000 0.330 321 A C -2.351 175.203 177.584 -0.051 0.000 1.133 321 A CA -1.311 50.766 52.037 0.066 0.000 0.836 321 A CB 0.136 19.084 19.000 -0.086 0.000 1.190 321 A HN -0.116 nan 8.150 nan 0.000 0.492 322 P HA 0.100 nan 4.420 nan 0.000 0.268 322 P C 0.880 178.113 177.300 -0.112 0.000 1.205 322 P CA 0.302 63.371 63.100 -0.051 0.000 0.771 322 P CB 0.904 32.591 31.700 -0.021 0.000 0.858 323 S N 0.204 115.861 115.700 -0.071 0.000 2.423 323 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 323 S C 1.501 176.062 174.600 -0.065 0.000 1.014 323 S CA 1.608 59.767 58.200 -0.068 0.000 0.965 323 S CB -1.554 61.622 63.200 -0.041 0.000 0.785 323 S HN 0.541 nan 8.310 nan 0.000 0.495 324 T N 2.403 116.924 114.554 -0.055 0.000 2.836 324 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 324 T C 0.944 175.621 174.700 -0.038 0.000 1.080 324 T CA 1.407 63.485 62.100 -0.036 0.000 1.128 324 T CB -0.868 67.987 68.868 -0.022 0.000 0.839 324 T HN 0.684 nan 8.240 nan 0.000 0.507 325 M N 0.624 120.178 119.600 -0.077 0.000 2.690 325 M HA 0.482 4.961 4.480 -0.000 0.000 0.302 325 M C -1.041 175.226 176.300 -0.055 0.000 1.234 325 M CA -1.324 53.943 55.300 -0.055 0.000 0.853 325 M CB 1.916 34.486 32.600 -0.050 0.000 1.748 325 M HN -0.049 nan 8.290 nan 0.000 0.469 326 K N 2.555 122.956 120.400 0.001 0.000 2.206 326 K HA 0.431 4.751 4.320 -0.000 0.000 0.268 326 K C -0.463 176.173 176.600 0.059 0.000 1.111 326 K CA -0.475 55.824 56.287 0.021 0.000 0.955 326 K CB -0.213 32.306 32.500 0.033 0.000 1.406 326 K HN 0.615 nan 8.250 nan 0.000 0.427 327 I N 2.780 123.380 120.570 0.049 0.000 2.668 327 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 327 I C 0.399 176.575 176.117 0.099 0.000 1.168 327 I CA 0.553 61.925 61.300 0.120 0.000 1.424 327 I CB -0.039 38.028 38.000 0.112 0.000 1.377 327 I HN 0.766 nan 8.210 nan 0.000 0.560 328 K N 7.381 127.848 120.400 0.111 0.000 3.029 328 K HA 0.251 4.571 4.320 -0.000 0.000 0.169 328 K C -0.590 176.058 176.600 0.079 0.000 1.090 328 K CA -0.637 55.699 56.287 0.081 0.000 0.883 328 K CB 0.503 33.043 32.500 0.067 0.000 1.080 328 K HN 0.374 nan 8.250 nan 0.000 0.613 329 I N 3.744 124.365 120.570 0.085 0.000 2.978 329 I HA -0.111 4.059 4.170 -0.000 0.000 0.293 329 I C 0.296 176.452 176.117 0.065 0.000 1.218 329 I CA 0.578 61.925 61.300 0.080 0.000 1.393 329 I CB -0.988 37.066 38.000 0.089 0.000 1.394 329 I HN 0.340 nan 8.210 nan 0.000 0.541 330 I N 5.972 126.576 120.570 0.057 0.000 2.353 330 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 330 I C 0.504 176.650 176.117 0.049 0.000 0.992 330 I CA 0.079 61.409 61.300 0.050 0.000 1.268 330 I CB 1.600 39.626 38.000 0.044 0.000 1.387 330 I HN 0.677 nan 8.210 nan 0.000 0.478 331 A N 8.017 130.867 122.820 0.049 0.000 2.815 331 A HA 0.601 4.920 4.320 -0.000 0.000 0.318 331 A C -2.576 175.036 177.584 0.046 0.000 1.186 331 A CA -1.248 50.819 52.037 0.049 0.000 0.754 331 A CB -0.042 18.991 19.000 0.056 0.000 1.151 331 A HN 0.461 nan 8.150 nan 0.000 0.452 332 P HA 0.079 nan 4.420 nan 0.000 0.262 332 P C -1.865 175.463 177.300 0.048 0.000 1.182 332 P CA -0.583 62.546 63.100 0.049 0.000 0.761 332 P CB 0.735 32.468 31.700 0.055 0.000 0.795 333 P HA -0.201 nan 4.420 nan 0.000 0.217 333 P C 0.910 178.240 177.300 0.051 0.000 1.148 333 P CA 1.635 64.762 63.100 0.045 0.000 0.834 333 P CB 0.218 31.945 31.700 0.045 0.000 0.783 334 E N 0.271 120.511 120.200 0.066 0.000 2.394 334 E HA -0.003 4.346 4.350 -0.000 0.000 0.191 334 E C 1.455 178.106 176.600 0.085 0.000 1.044 334 E CA -0.257 56.198 56.400 0.091 0.000 0.939 334 E CB -0.751 29.023 29.700 0.123 0.000 1.089 334 E HN 0.151 nan 8.360 nan 0.000 0.456 335 R N 0.084 120.613 120.500 0.049 0.000 2.425 335 R HA -0.085 4.255 4.340 -0.000 0.000 0.206 335 R C 1.224 177.521 176.300 -0.005 0.000 1.117 335 R CA 0.639 56.759 56.100 0.033 0.000 1.098 335 R CB -0.173 30.140 30.300 0.022 0.000 0.843 335 R HN 0.054 nan 8.270 nan 0.000 0.480 336 K N -0.091 120.284 120.400 -0.042 0.000 2.244 336 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 336 K C 0.174 176.654 176.600 -0.200 0.000 1.052 336 K CA 0.527 56.701 56.287 -0.189 0.000 0.980 336 K CB 0.382 32.674 32.500 -0.348 0.000 0.838 336 K HN 0.158 nan 8.250 nan 0.000 0.481 337 Y N 0.010 120.341 120.300 0.051 0.000 2.681 337 Y HA 0.236 4.786 4.550 -0.000 0.000 0.267 337 Y C 1.656 177.639 175.900 0.139 0.000 1.166 337 Y CA -0.328 57.824 58.100 0.087 0.000 1.209 337 Y CB 0.618 39.110 38.460 0.052 0.000 1.161 337 Y HN -0.050 nan 8.280 nan 0.000 0.534 338 S N -0.395 115.440 115.700 0.225 0.000 2.353 338 S HA -0.168 4.301 4.470 -0.000 0.000 0.222 338 S C 2.217 176.933 174.600 0.195 0.000 1.035 338 S CA 1.741 60.050 58.200 0.181 0.000 1.025 338 S CB -0.337 62.931 63.200 0.113 0.000 0.902 338 S HN 0.280 nan 8.310 nan 0.000 0.440 339 V N -0.050 119.976 119.914 0.186 0.000 2.282 339 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 339 V C 1.810 178.023 176.094 0.198 0.000 1.057 339 V CA 2.140 64.542 62.300 0.170 0.000 1.032 339 V CB -0.719 31.192 31.823 0.146 0.000 0.645 339 V HN 0.722 nan 8.190 nan 0.000 0.447 340 W N -0.055 121.311 121.300 0.109 0.000 2.378 340 W HA -0.145 4.515 4.660 -0.000 0.000 0.313 340 W C 2.331 178.882 176.519 0.053 0.000 1.197 340 W CA 1.299 58.694 57.345 0.083 0.000 1.304 340 W CB -0.141 29.377 29.460 0.097 0.000 1.148 340 W HN 0.078 nan 8.180 nan 0.000 0.494 341 I N 1.407 122.260 120.570 0.472 0.000 2.248 341 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 341 I C 2.483 178.629 176.117 0.048 0.000 1.107 341 I CA 1.988 63.467 61.300 0.300 0.000 1.373 341 I CB -1.879 36.292 38.000 0.286 0.000 1.055 341 I HN 0.235 nan 8.210 nan 0.000 0.418 342 G N 0.154 108.992 108.800 0.064 0.000 2.421 342 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 342 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 342 G C 1.694 176.535 174.900 -0.098 0.000 1.171 342 G CA 0.790 45.922 45.100 0.054 0.000 0.775 342 G HN 0.484 nan 8.290 nan 0.000 0.543 343 G N 0.049 108.731 108.800 -0.197 0.000 2.484 343 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 343 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 343 G C 2.000 176.579 174.900 -0.535 0.000 1.130 343 G CA 1.425 46.317 45.100 -0.346 0.000 0.784 343 G HN 0.529 nan 8.290 nan 0.000 0.543 344 S N 0.370 115.688 115.700 -0.637 0.000 2.355 344 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 344 S C 2.394 176.774 174.600 -0.365 0.000 1.031 344 S CA 0.970 58.777 58.200 -0.655 0.000 0.993 344 S CB -0.266 62.525 63.200 -0.683 0.000 0.859 344 S HN 0.363 nan 8.310 nan 0.000 0.453 345 I N 1.257 121.665 120.570 -0.270 0.000 2.226 345 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 345 I C 2.507 178.439 176.117 -0.308 0.000 1.100 345 I CA 1.015 62.187 61.300 -0.213 0.000 1.374 345 I CB -0.400 37.516 38.000 -0.140 0.000 1.057 345 I HN 0.338 nan 8.210 nan 0.000 0.413 346 L N 0.950 121.922 121.223 -0.418 0.000 2.027 346 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 346 L C 2.325 178.822 176.870 -0.622 0.000 1.074 346 L CA 1.575 56.098 54.840 -0.529 0.000 0.745 346 L CB -0.345 41.369 42.059 -0.575 0.000 0.898 346 L HN 0.237 nan 8.230 nan 0.000 0.433 347 A N -1.978 120.378 122.820 -0.774 0.000 2.310 347 A HA 0.042 4.362 4.320 -0.000 0.000 0.230 347 A C 1.902 179.259 177.584 -0.378 0.000 1.294 347 A CA 0.603 52.071 52.037 -0.948 0.000 0.898 347 A CB -0.151 18.308 19.000 -0.900 0.000 0.917 347 A HN 0.394 nan 8.150 nan 0.000 0.491 348 S N -0.828 114.706 115.700 -0.276 0.000 2.524 348 S HA 0.318 4.788 4.470 -0.000 0.000 0.222 348 S C 0.517 175.058 174.600 -0.098 0.000 1.040 348 S CA -0.275 57.842 58.200 -0.139 0.000 0.915 348 S CB -0.060 63.063 63.200 -0.128 0.000 0.831 348 S HN 0.527 nan 8.310 nan 0.000 0.492 349 L N 2.214 123.361 121.223 -0.127 0.000 2.371 349 L HA 0.269 4.608 4.340 -0.000 0.000 0.272 349 L C 1.603 178.428 176.870 -0.075 0.000 1.124 349 L CA -0.427 54.354 54.840 -0.098 0.000 0.816 349 L CB 0.939 42.922 42.059 -0.126 0.000 1.129 349 L HN 0.211 nan 8.230 nan 0.000 0.448 350 S N -0.427 115.226 115.700 -0.079 0.000 2.419 350 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 350 S C 1.574 176.083 174.600 -0.152 0.000 1.019 350 S CA 1.562 59.703 58.200 -0.098 0.000 0.982 350 S CB -0.569 62.585 63.200 -0.077 0.000 0.789 350 S HN 0.807 nan 8.310 nan 0.000 0.490 351 T N 1.738 116.211 114.554 -0.135 0.000 2.867 351 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 351 T C 1.168 175.728 174.700 -0.233 0.000 1.057 351 T CA 0.989 62.992 62.100 -0.162 0.000 1.136 351 T CB -0.581 68.213 68.868 -0.122 0.000 0.874 351 T HN 0.446 nan 8.240 nan 0.000 0.466 352 F N 2.181 121.891 119.950 -0.399 0.000 2.287 352 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 352 F C 2.318 177.566 175.800 -0.921 0.000 1.069 352 F CA 1.002 58.693 58.000 -0.515 0.000 1.372 352 F CB -0.334 38.429 39.000 -0.395 0.000 1.056 352 F HN 0.032 nan 8.300 nan 0.000 0.523 353 Q N -0.035 119.182 119.800 -0.973 0.000 2.187 353 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 353 Q C 1.380 176.865 176.000 -0.858 0.000 0.957 353 Q CA 0.994 56.002 55.803 -1.325 0.000 0.857 353 Q CB -0.165 28.167 28.738 -0.678 0.000 0.929 353 Q HN 0.512 nan 8.270 nan 0.000 0.453 354 Q N -0.578 118.923 119.800 -0.498 0.000 2.242 354 Q HA 0.190 4.530 4.340 -0.000 0.000 0.246 354 Q C 0.805 176.664 176.000 -0.236 0.000 0.883 354 Q CA -0.152 55.484 55.803 -0.278 0.000 0.984 354 Q CB 0.352 28.988 28.738 -0.169 0.000 1.096 354 Q HN 0.242 nan 8.270 nan 0.000 0.452 355 M N -0.722 118.656 119.600 -0.370 0.000 2.139 355 M HA 0.133 4.613 4.480 -0.000 0.000 0.343 355 M C -1.086 175.195 176.300 -0.033 0.000 0.886 355 M CA -0.201 54.970 55.300 -0.216 0.000 1.134 355 M CB 0.899 33.305 32.600 -0.323 0.000 2.064 355 M HN 0.162 nan 8.290 nan 0.000 0.699 356 W N 1.184 122.372 121.300 -0.187 0.000 2.758 356 W HA 0.701 5.361 4.660 -0.000 0.000 0.355 356 W C -1.160 175.366 176.519 0.012 0.000 1.223 356 W CA -2.069 55.227 57.345 -0.082 0.000 1.182 356 W CB -0.594 28.667 29.460 -0.332 0.000 1.464 356 W HN -0.129 nan 8.180 nan 0.000 0.630 357 I N 2.847 123.645 120.570 0.381 0.000 2.416 357 I HA 0.163 4.332 4.170 -0.000 0.000 0.288 357 I C 0.547 176.727 176.117 0.106 0.000 1.051 357 I CA -0.203 61.238 61.300 0.235 0.000 1.375 357 I CB 0.831 38.995 38.000 0.273 0.000 1.407 357 I HN 0.390 nan 8.210 nan 0.000 0.516 358 S N 4.111 119.848 115.700 0.062 0.000 2.565 358 S HA 0.194 4.664 4.470 -0.000 0.000 0.290 358 S C 0.957 175.436 174.600 -0.201 0.000 1.150 358 S CA -0.720 57.461 58.200 -0.032 0.000 1.058 358 S CB 1.576 64.813 63.200 0.062 0.000 1.032 358 S HN 0.673 nan 8.310 nan 0.000 0.510 359 K N 2.669 122.929 120.400 -0.233 0.000 2.089 359 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 359 K C 1.710 178.143 176.600 -0.278 0.000 1.048 359 K CA 2.235 58.269 56.287 -0.422 0.000 0.926 359 K CB -0.329 32.092 32.500 -0.132 0.000 0.714 359 K HN 0.604 nan 8.250 nan 0.000 0.448 360 Q N 0.594 120.306 119.800 -0.146 0.000 2.096 360 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 360 Q C 1.967 177.892 176.000 -0.125 0.000 0.982 360 Q CA 2.185 57.927 55.803 -0.101 0.000 0.850 360 Q CB -0.154 28.552 28.738 -0.052 0.000 0.901 360 Q HN 0.514 nan 8.270 nan 0.000 0.422 361 E N -0.820 119.302 120.200 -0.130 0.000 2.153 361 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 361 E C 1.612 178.098 176.600 -0.190 0.000 0.988 361 E CA 0.945 57.274 56.400 -0.119 0.000 0.811 361 E CB -0.182 29.485 29.700 -0.055 0.000 0.746 361 E HN 0.417 nan 8.360 nan 0.000 0.466 362 Y N 2.000 122.040 120.300 -0.432 0.000 2.314 362 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 362 Y C 1.489 177.219 175.900 -0.284 0.000 1.129 362 Y CA 1.316 59.137 58.100 -0.464 0.000 1.201 362 Y CB 0.201 38.080 38.460 -0.968 0.000 0.999 362 Y HN -0.074 nan 8.280 nan 0.000 0.541 363 D N -0.170 120.068 120.400 -0.269 0.000 2.183 363 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 363 D C 1.845 178.018 176.300 -0.213 0.000 0.969 363 D CA 1.164 55.036 54.000 -0.214 0.000 0.842 363 D CB -0.003 40.731 40.800 -0.110 0.000 0.957 363 D HN 0.493 nan 8.370 nan 0.000 0.484 364 E N 0.183 120.269 120.200 -0.190 0.000 2.086 364 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 364 E C 1.813 178.314 176.600 -0.166 0.000 0.975 364 E CA 0.632 56.946 56.400 -0.144 0.000 0.813 364 E CB 0.067 29.705 29.700 -0.103 0.000 0.768 364 E HN 0.127 nan 8.360 nan 0.000 0.457 365 S N -0.582 114.988 115.700 -0.216 0.000 2.527 365 S HA 0.363 4.833 4.470 -0.000 0.000 0.227 365 S C 0.937 175.364 174.600 -0.287 0.000 1.059 365 S CA 0.333 58.413 58.200 -0.201 0.000 0.919 365 S CB 1.111 64.232 63.200 -0.133 0.000 0.805 365 S HN 0.459 nan 8.310 nan 0.000 0.500 366 G N 1.947 110.420 108.800 -0.545 0.000 2.756 366 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.678 366 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.678 366 G C -2.514 172.166 174.900 -0.368 0.000 1.349 366 G CA -0.553 44.121 45.100 -0.711 0.000 0.847 366 G HN 0.081 nan 8.290 nan 0.000 0.548 367 P HA -0.156 nan 4.420 nan 0.000 0.218 367 P C 2.079 179.355 177.300 -0.040 0.000 1.152 367 P CA 2.241 65.415 63.100 0.124 0.000 0.857 367 P CB 0.002 31.771 31.700 0.114 0.000 0.787 368 S N -1.366 114.297 115.700 -0.061 0.000 2.493 368 S HA -0.170 4.300 4.470 -0.000 0.000 0.243 368 S C 1.625 176.166 174.600 -0.099 0.000 0.991 368 S CA 0.363 58.525 58.200 -0.063 0.000 0.957 368 S CB -1.148 62.072 63.200 0.034 0.000 0.756 368 S HN -0.003 nan 8.310 nan 0.000 0.521 369 I N 1.311 121.837 120.570 -0.073 0.000 3.010 369 I HA -0.081 4.089 4.170 -0.000 0.000 0.271 369 I C 1.538 177.637 176.117 -0.031 0.000 1.293 369 I CA 0.849 62.132 61.300 -0.029 0.000 1.452 369 I CB -0.076 37.920 38.000 -0.006 0.000 1.082 369 I HN 0.203 nan 8.210 nan 0.000 0.484 370 V N -0.544 119.280 119.914 -0.150 0.000 2.488 370 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 370 V C 2.330 178.355 176.094 -0.115 0.000 1.046 370 V CA 1.415 63.614 62.300 -0.169 0.000 1.053 370 V CB -1.388 30.273 31.823 -0.270 0.000 0.679 370 V HN 0.411 nan 8.190 nan 0.000 0.458 371 H N 0.248 119.352 119.070 0.057 0.000 2.545 371 H HA 0.029 4.585 4.556 -0.000 0.000 0.282 371 H C 2.333 177.711 175.328 0.084 0.000 1.020 371 H CA 1.135 57.222 56.048 0.066 0.000 1.243 371 H CB -0.006 29.787 29.762 0.052 0.000 1.377 371 H HN 0.311 nan 8.280 nan 0.000 0.581 372 R N 0.410 120.991 120.500 0.136 0.000 2.056 372 R HA 0.085 4.425 4.340 -0.000 0.000 0.215 372 R C 2.219 178.608 176.300 0.149 0.000 1.205 372 R CA 0.552 56.726 56.100 0.124 0.000 1.020 372 R CB 0.143 30.493 30.300 0.083 0.000 0.911 372 R HN -0.052 nan 8.270 nan 0.000 0.451 373 K N -0.167 120.318 120.400 0.142 0.000 2.116 373 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 373 K C 0.745 177.516 176.600 0.285 0.000 1.052 373 K CA 0.680 57.088 56.287 0.201 0.000 0.952 373 K CB -0.106 32.508 32.500 0.190 0.000 0.729 373 K HN 0.143 nan 8.250 nan 0.000 0.446 374 C N 2.502 121.907 119.300 0.175 0.000 3.089 374 C HA 0.385 4.845 4.460 -0.000 0.000 0.548 374 C C -0.356 174.828 174.990 0.323 0.000 1.205 374 C CA -0.547 58.525 59.018 0.091 0.000 1.398 374 C CB -2.353 25.231 27.740 -0.260 0.000 1.764 374 C HN 0.223 nan 8.230 nan 0.000 0.638 375 F N 0.000 120.091 119.950 0.235 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.173 58.000 0.288 0.000 1.383 375 F CB 0.000 39.158 39.000 0.263 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574