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 1vgq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGASN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.598 174.700 -0.169 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 3 K N 2.659 122.912 120.400 -0.245 0.000 2.234 3 K HA 0.446 4.765 4.320 -0.003 0.000 0.282 3 K C -1.789 174.497 176.600 -0.522 0.000 1.039 3 K CA -2.290 53.651 56.287 -0.576 0.000 0.928 3 K CB 0.990 33.305 32.500 -0.308 0.000 1.039 3 K HN 0.251 nan 8.250 nan 0.000 0.470 4 P HA -0.185 nan 4.420 nan 0.000 0.216 4 P C 0.247 177.389 177.300 -0.263 0.000 1.154 4 P CA 1.369 64.200 63.100 -0.449 0.000 0.865 4 P CB 0.235 31.620 31.700 -0.525 0.000 0.789 5 L N -2.042 119.034 121.223 -0.246 0.000 2.910 5 L HA 0.241 4.579 4.340 -0.003 0.000 0.252 5 L C 0.381 177.190 176.870 -0.102 0.000 1.195 5 L CA -0.530 54.228 54.840 -0.136 0.000 1.003 5 L CB -0.460 41.535 42.059 -0.106 0.000 1.328 5 L HN -0.107 nan 8.230 nan 0.000 0.540 6 D N 1.058 121.386 120.400 -0.120 0.000 2.586 6 D HA 0.197 4.835 4.640 -0.003 0.000 0.234 6 D C 1.413 177.682 176.300 -0.051 0.000 1.132 6 D CA 1.829 55.784 54.000 -0.075 0.000 0.860 6 D CB 0.679 41.431 40.800 -0.080 0.000 1.159 6 D HN 0.352 nan 8.370 nan 0.000 0.490 7 G N 3.403 112.183 108.800 -0.035 0.000 2.179 7 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.260 7 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.260 7 G C 0.325 175.208 174.900 -0.028 0.000 0.977 7 G CA 0.069 45.153 45.100 -0.026 0.000 0.641 7 G HN 0.524 nan 8.290 nan 0.000 0.533 8 I N 1.497 122.047 120.570 -0.034 0.000 2.352 8 I HA 0.285 4.454 4.170 -0.003 0.000 0.290 8 I C 0.042 176.141 176.117 -0.029 0.000 1.036 8 I CA -0.745 60.535 61.300 -0.033 0.000 1.336 8 I CB 0.711 38.688 38.000 -0.038 0.000 1.407 8 I HN 0.049 nan 8.210 nan 0.000 0.497 9 N N 5.227 123.911 118.700 -0.027 0.000 2.425 9 N HA 0.391 5.130 4.740 -0.003 0.000 0.268 9 N C -0.796 174.695 175.510 -0.033 0.000 0.991 9 N CA -0.242 52.791 53.050 -0.029 0.000 0.931 9 N CB 1.786 40.258 38.487 -0.025 0.000 1.130 9 N HN 0.250 nan 8.380 nan 0.000 0.493 10 V N 3.168 123.056 119.914 -0.043 0.000 2.357 10 V HA 0.308 4.426 4.120 -0.003 0.000 0.284 10 V C -0.527 175.515 176.094 -0.087 0.000 1.018 10 V CA -0.824 61.446 62.300 -0.051 0.000 0.841 10 V CB 1.302 33.096 31.823 -0.049 0.000 0.991 10 V HN 0.454 nan 8.190 nan 0.000 0.437 11 L N 4.793 125.954 121.223 -0.103 0.000 2.268 11 L HA 0.536 4.874 4.340 -0.003 0.000 0.289 11 L C -0.269 176.423 176.870 -0.298 0.000 1.064 11 L CA 0.234 54.943 54.840 -0.219 0.000 0.824 11 L CB 0.742 42.681 42.059 -0.201 0.000 1.202 11 L HN 0.679 nan 8.230 nan 0.000 0.433 12 D N 3.922 124.120 120.400 -0.337 0.000 2.472 12 D HA 0.164 4.803 4.640 -0.003 0.000 0.234 12 D C 0.314 176.434 176.300 -0.300 0.000 1.088 12 D CA -0.192 53.672 54.000 -0.227 0.000 0.882 12 D CB 0.248 40.967 40.800 -0.134 0.000 1.037 12 D HN 0.412 nan 8.370 nan 0.000 0.520 13 F N 0.990 120.857 119.950 -0.139 0.000 2.811 13 F HA 0.052 4.577 4.527 -0.003 0.000 0.301 13 F C 1.694 177.279 175.800 -0.358 0.000 1.151 13 F CA -0.083 57.789 58.000 -0.212 0.000 1.412 13 F CB -0.258 38.545 39.000 -0.329 0.000 1.113 13 F HN 0.196 nan 8.300 nan 0.000 0.579 14 T N -1.120 113.382 114.554 -0.087 0.000 2.813 14 T HA 0.355 4.703 4.350 -0.003 0.000 0.297 14 T C -0.351 174.386 174.700 0.062 0.000 1.036 14 T CA -0.391 61.652 62.100 -0.094 0.000 1.044 14 T CB 0.848 69.688 68.868 -0.047 0.000 0.993 14 T HN 0.563 nan 8.240 nan 0.000 0.535 15 H N -1.890 117.128 119.070 -0.087 0.000 2.966 15 H HA 0.660 5.215 4.556 -0.002 0.000 0.330 15 H C 0.039 175.333 175.328 -0.058 0.000 1.292 15 H CA -1.340 54.703 56.048 -0.009 0.000 1.127 15 H CB 0.900 30.725 29.762 0.105 0.000 1.863 15 H HN 0.570 nan 8.280 nan 0.000 0.543 16 V N -1.301 118.479 119.914 -0.222 0.000 0.689 16 V HA -0.451 3.667 4.120 -0.003 0.000 0.092 16 V C 1.444 177.243 176.094 -0.492 0.000 0.796 16 V CA 2.013 64.076 62.300 -0.395 0.000 3.102 16 V CB -1.846 29.811 31.823 -0.276 0.000 0.199 16 V HN 1.054 nan 8.190 nan 0.000 0.110 17 Q N -1.062 118.508 119.800 -0.382 0.000 2.620 17 Q HA 0.408 4.747 4.340 -0.003 0.000 0.232 17 Q C 1.972 177.836 176.000 -0.227 0.000 0.836 17 Q CA 0.963 56.473 55.803 -0.487 0.000 0.938 17 Q CB 0.480 28.951 28.738 -0.446 0.000 1.242 17 Q HN 0.945 nan 8.270 nan 0.000 0.624 18 A N 0.878 123.626 122.820 -0.121 0.000 1.865 18 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 18 A C 2.126 179.693 177.584 -0.028 0.000 1.191 18 A CA 1.990 53.999 52.037 -0.047 0.000 0.623 18 A CB -1.454 17.520 19.000 -0.042 0.000 0.826 18 A HN 0.572 nan 8.150 nan 0.000 0.444 19 G N -0.311 108.464 108.800 -0.041 0.000 2.414 19 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.215 19 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.215 19 G C -0.322 174.562 174.900 -0.027 0.000 1.188 19 G CA 1.239 46.319 45.100 -0.032 0.000 0.783 19 G HN 0.506 nan 8.290 nan 0.000 0.537 20 P HA 0.012 nan 4.420 nan 0.000 0.218 20 P C 2.098 179.420 177.300 0.037 0.000 1.149 20 P CA 1.692 64.781 63.100 -0.017 0.000 0.817 20 P CB -0.048 31.627 31.700 -0.042 0.000 0.785 21 A N -0.921 121.967 122.820 0.113 0.000 1.902 21 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 21 A C 2.466 180.055 177.584 0.009 0.000 1.181 21 A CA 1.809 53.941 52.037 0.159 0.000 0.623 21 A CB -1.820 17.326 19.000 0.243 0.000 0.818 21 A HN 0.303 nan 8.150 nan 0.000 0.443 22 C N -0.083 119.223 119.300 0.009 0.000 2.413 22 C HA -0.133 4.326 4.460 -0.003 0.000 0.277 22 C C 3.232 178.197 174.990 -0.042 0.000 1.228 22 C CA 2.505 61.519 59.018 -0.006 0.000 1.731 22 C CB -1.430 26.310 27.740 -0.000 0.000 2.042 22 C HN 0.740 nan 8.230 nan 0.000 0.468 23 T N -1.200 113.322 114.554 -0.053 0.000 2.904 23 T HA -0.216 4.132 4.350 -0.003 0.000 0.267 23 T C 1.876 176.503 174.700 -0.122 0.000 1.059 23 T CA 1.798 63.855 62.100 -0.071 0.000 1.137 23 T CB -0.702 68.128 68.868 -0.064 0.000 0.879 23 T HN 0.817 nan 8.240 nan 0.000 0.467 24 Q N 0.025 119.714 119.800 -0.185 0.000 2.084 24 Q HA -0.116 4.222 4.340 -0.003 0.000 0.202 24 Q C 2.318 177.966 176.000 -0.587 0.000 0.978 24 Q CA 1.554 57.132 55.803 -0.374 0.000 0.844 24 Q CB -0.275 28.195 28.738 -0.447 0.000 0.898 24 Q HN 0.477 nan 8.270 nan 0.000 0.426 25 M N -0.110 119.246 119.600 -0.406 0.000 2.229 25 M HA -0.061 4.417 4.480 -0.003 0.000 0.264 25 M C 1.784 178.076 176.300 -0.013 0.000 1.063 25 M CA 1.538 56.690 55.300 -0.247 0.000 1.114 25 M CB -0.033 32.562 32.600 -0.008 0.000 1.387 25 M HN 0.293 nan 8.290 nan 0.000 0.420 26 M N -1.197 118.383 119.600 -0.033 0.000 2.117 26 M HA -0.075 4.403 4.480 -0.003 0.000 0.262 26 M C 2.124 178.441 176.300 0.027 0.000 1.065 26 M CA 1.680 56.979 55.300 -0.000 0.000 1.114 26 M CB -1.080 31.505 32.600 -0.025 0.000 1.361 26 M HN 0.479 nan 8.290 nan 0.000 0.408 27 G N -0.023 108.782 108.800 0.009 0.000 2.418 27 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.217 27 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.217 27 G C 1.178 176.234 174.900 0.261 0.000 1.158 27 G CA 0.530 45.680 45.100 0.083 0.000 0.771 27 G HN 0.277 nan 8.290 nan 0.000 0.545 28 F N 0.838 120.831 119.950 0.072 0.000 2.202 28 F HA 0.087 4.612 4.527 -0.003 0.000 0.301 28 F C 2.333 178.262 175.800 0.216 0.000 1.082 28 F CA 0.187 58.262 58.000 0.125 0.000 1.313 28 F CB -0.502 38.581 39.000 0.138 0.000 1.024 28 F HN 0.073 nan 8.300 nan 0.000 0.495 29 L N -1.051 120.367 121.223 0.326 0.000 2.629 29 L HA 0.268 4.606 4.340 -0.003 0.000 0.230 29 L C 1.593 178.401 176.870 -0.105 0.000 1.151 29 L CA 0.738 55.626 54.840 0.080 0.000 0.924 29 L CB -0.754 41.275 42.059 -0.050 0.000 1.137 29 L HN 0.368 nan 8.230 nan 0.000 0.457 30 G N -0.111 108.706 108.800 0.029 0.000 2.179 30 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 30 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 30 G C 0.461 175.352 174.900 -0.015 0.000 0.990 30 G CA -0.107 44.986 45.100 -0.011 0.000 0.646 30 G HN 0.467 nan 8.290 nan 0.000 0.517 31 A N 0.128 122.941 122.820 -0.012 0.000 2.483 31 A HA 0.510 4.828 4.320 -0.003 0.000 0.238 31 A C 0.611 178.192 177.584 -0.005 0.000 1.070 31 A CA 0.659 52.685 52.037 -0.018 0.000 0.770 31 A CB 0.145 19.131 19.000 -0.023 0.000 1.008 31 A HN 0.802 nan 8.150 nan 0.000 0.497 32 N N 2.124 120.815 118.700 -0.015 0.000 2.521 32 N HA 0.333 5.071 4.740 -0.003 0.000 0.236 32 N C -1.216 174.277 175.510 -0.028 0.000 1.067 32 N CA -0.402 52.640 53.050 -0.013 0.000 0.939 32 N CB 0.436 38.916 38.487 -0.012 0.000 1.201 32 N HN 0.294 nan 8.380 nan 0.000 0.511 33 V N 5.569 125.463 119.914 -0.033 0.000 2.350 33 V HA 0.339 4.457 4.120 -0.003 0.000 0.276 33 V C 0.368 176.419 176.094 -0.072 0.000 1.028 33 V CA -0.540 61.727 62.300 -0.055 0.000 0.860 33 V CB 0.972 32.762 31.823 -0.055 0.000 0.990 33 V HN 0.552 nan 8.190 nan 0.000 0.453 34 I N 5.162 125.679 120.570 -0.088 0.000 2.330 34 I HA 0.344 4.512 4.170 -0.003 0.000 0.286 34 I C 0.393 176.432 176.117 -0.130 0.000 1.025 34 I CA -0.276 60.964 61.300 -0.099 0.000 1.197 34 I CB 0.980 38.923 38.000 -0.095 0.000 1.358 34 I HN 0.506 nan 8.210 nan 0.000 0.467 35 K N 6.546 126.888 120.400 -0.096 0.000 2.310 35 K HA 0.339 4.658 4.320 -0.003 0.000 0.290 35 K C -0.606 175.952 176.600 -0.071 0.000 1.077 35 K CA -0.670 55.571 56.287 -0.078 0.000 0.922 35 K CB 0.531 33.027 32.500 -0.006 0.000 1.057 35 K HN 0.376 nan 8.250 nan 0.000 0.479 36 I N 4.401 124.889 120.570 -0.137 0.000 2.441 36 I HA 0.111 4.279 4.170 -0.003 0.000 0.287 36 I C 0.176 176.317 176.117 0.040 0.000 1.049 36 I CA 0.197 61.446 61.300 -0.085 0.000 1.381 36 I CB 1.108 38.984 38.000 -0.208 0.000 1.409 36 I HN 0.614 nan 8.210 nan 0.000 0.523 37 E N 5.204 125.447 120.200 0.071 0.000 2.393 37 E HA 0.523 4.871 4.350 -0.003 0.000 0.273 37 E C -0.772 175.885 176.600 0.095 0.000 0.918 37 E CA -1.193 55.271 56.400 0.107 0.000 0.773 37 E CB 1.743 31.499 29.700 0.094 0.000 1.275 37 E HN 0.347 nan 8.360 nan 0.000 0.451 38 R N 1.177 121.736 120.500 0.098 0.000 2.623 38 R HA 0.150 4.489 4.340 -0.003 0.000 0.271 38 R C 0.146 176.476 176.300 0.051 0.000 1.043 38 R CA 0.015 56.155 56.100 0.066 0.000 1.083 38 R CB 0.368 30.704 30.300 0.062 0.000 0.974 38 R HN 0.210 nan 8.270 nan 0.000 0.436 39 R N 1.037 121.562 120.500 0.042 0.000 2.570 39 R HA 0.032 4.371 4.340 -0.003 0.000 0.277 39 R C 1.190 177.509 176.300 0.031 0.000 1.039 39 R CA 1.021 57.145 56.100 0.039 0.000 1.065 39 R CB 0.521 30.845 30.300 0.039 0.000 0.964 39 R HN 0.973 nan 8.270 nan 0.000 0.428 40 G N 0.900 109.717 108.800 0.027 0.000 3.329 40 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.220 40 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.220 40 G C 0.885 175.790 174.900 0.009 0.000 1.358 40 G CA 0.618 45.729 45.100 0.018 0.000 0.856 40 G HN 0.653 nan 8.290 nan 0.000 0.551 41 S N 0.340 116.048 115.700 0.014 0.000 2.539 41 S HA 0.506 4.975 4.470 -0.003 0.000 0.226 41 S C 2.114 176.717 174.600 0.005 0.000 1.054 41 S CA 1.329 59.535 58.200 0.010 0.000 0.910 41 S CB 0.570 63.784 63.200 0.024 0.000 0.818 41 S HN 2.655 nan 8.310 nan 0.000 0.490 42 G N 2.254 111.069 108.800 0.026 0.000 2.601 42 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.252 42 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.252 42 G C -0.675 174.279 174.900 0.090 0.000 1.294 42 G CA -0.014 45.109 45.100 0.039 0.000 0.912 42 G HN 0.550 nan 8.290 nan 0.000 0.574 43 D N 1.116 121.589 120.400 0.122 0.000 2.583 43 D HA 0.121 4.760 4.640 -0.003 0.000 0.232 43 D C 2.103 178.506 176.300 0.171 0.000 1.128 43 D CA 0.617 54.742 54.000 0.207 0.000 0.859 43 D CB 0.343 41.317 40.800 0.291 0.000 1.169 43 D HN 0.664 nan 8.370 nan 0.000 0.481 44 M N 2.078 121.812 119.600 0.223 0.000 2.435 44 M HA -0.168 4.310 4.480 -0.003 0.000 0.262 44 M C 1.491 177.966 176.300 0.292 0.000 1.065 44 M CA 1.719 57.151 55.300 0.220 0.000 1.076 44 M CB -0.643 32.097 32.600 0.233 0.000 1.403 44 M HN 0.319 nan 8.290 nan 0.000 0.454 45 T N -1.512 113.154 114.554 0.187 0.000 2.962 45 T HA -0.026 4.322 4.350 -0.003 0.000 0.270 45 T C 1.795 176.623 174.700 0.212 0.000 1.088 45 T CA 1.110 63.252 62.100 0.071 0.000 1.127 45 T CB -0.428 68.218 68.868 -0.370 0.000 0.883 45 T HN 0.561 nan 8.240 nan 0.000 0.493 46 R N 1.066 121.638 120.500 0.120 0.000 2.083 46 R HA 0.002 4.341 4.340 -0.003 0.000 0.237 46 R C 2.633 178.971 176.300 0.063 0.000 1.137 46 R CA 1.535 57.604 56.100 -0.050 0.000 0.951 46 R CB -0.642 29.480 30.300 -0.297 0.000 0.851 46 R HN 0.551 nan 8.270 nan 0.000 0.434 47 G N -1.007 107.859 108.800 0.109 0.000 3.284 47 G HA2 -0.096 3.863 3.960 -0.003 0.000 0.236 47 G HA3 -0.096 3.863 3.960 -0.003 0.000 0.236 47 G C -0.626 174.402 174.900 0.214 0.000 1.158 47 G CA -0.563 44.609 45.100 0.119 0.000 0.774 47 G HN 0.174 nan 8.290 nan 0.000 0.545 48 W N 1.381 122.720 121.300 0.065 0.000 2.357 48 W HA 0.521 5.178 4.660 -0.004 0.000 0.317 48 W C 0.081 176.679 176.519 0.131 0.000 1.101 48 W CA -1.586 55.819 57.345 0.100 0.000 1.380 48 W CB -0.416 29.120 29.460 0.128 0.000 1.266 48 W HN 0.026 nan 8.180 nan 0.000 0.419 49 L N 4.999 126.500 121.223 0.464 0.000 3.713 49 L HA -0.324 4.014 4.340 -0.003 0.000 0.499 49 L C 0.865 177.859 176.870 0.205 0.000 1.281 49 L CA 0.519 55.541 54.840 0.302 0.000 0.796 49 L CB -1.269 40.992 42.059 0.338 0.000 1.535 49 L HN 0.484 nan 8.230 nan 0.000 0.851 50 Q N 0.948 120.849 119.800 0.168 0.000 2.361 50 Q HA 0.010 4.348 4.340 -0.003 0.000 0.276 50 Q C 1.349 177.404 176.000 0.092 0.000 1.022 50 Q CA 0.579 56.455 55.803 0.122 0.000 0.898 50 Q CB 0.633 29.429 28.738 0.096 0.000 1.246 50 Q HN 0.450 nan 8.270 nan 0.000 0.410 51 D N 1.255 121.702 120.400 0.079 0.000 2.346 51 D HA 0.002 4.640 4.640 -0.003 0.000 0.206 51 D C -0.205 176.128 176.300 0.054 0.000 1.001 51 D CA 0.569 54.607 54.000 0.063 0.000 0.871 51 D CB 0.591 41.426 40.800 0.059 0.000 0.943 51 D HN 0.215 nan 8.370 nan 0.000 0.518 52 K N 1.327 121.759 120.400 0.054 0.000 2.427 52 K HA 0.374 4.692 4.320 -0.003 0.000 0.252 52 K C -2.774 173.853 176.600 0.043 0.000 0.931 52 K CA -2.030 54.285 56.287 0.046 0.000 0.793 52 K CB 2.817 35.344 32.500 0.045 0.000 1.211 52 K HN -0.137 nan 8.250 nan 0.000 0.426 53 P HA -0.047 nan 4.420 nan 0.000 0.266 53 P C -0.213 177.104 177.300 0.028 0.000 1.195 53 P CA 0.331 63.450 63.100 0.032 0.000 0.768 53 P CB 0.400 32.115 31.700 0.025 0.000 0.838 54 N N 0.017 118.732 118.700 0.024 0.000 2.753 54 N HA -0.140 4.598 4.740 -0.003 0.000 0.251 54 N C -1.070 174.451 175.510 0.018 0.000 1.097 54 N CA 0.851 53.911 53.050 0.017 0.000 0.786 54 N CB -1.250 37.246 38.487 0.015 0.000 1.137 54 N HN 0.177 nan 8.380 nan 0.000 0.566 55 V N 0.559 120.489 119.914 0.028 0.000 2.604 55 V HA 0.299 4.418 4.120 -0.003 0.000 0.305 55 V C -0.044 176.071 176.094 0.036 0.000 1.043 55 V CA -1.148 61.172 62.300 0.033 0.000 0.888 55 V CB 1.881 33.732 31.823 0.046 0.000 0.995 55 V HN 0.080 nan 8.190 nan 0.000 0.429 56 D N 2.846 123.261 120.400 0.025 0.000 2.533 56 D HA 0.061 4.700 4.640 -0.003 0.000 0.236 56 D C 0.679 177.046 176.300 0.112 0.000 1.137 56 D CA 0.408 54.426 54.000 0.030 0.000 0.867 56 D CB 1.028 41.834 40.800 0.010 0.000 1.170 56 D HN 0.718 nan 8.370 nan 0.000 0.474 57 S N 1.784 117.574 115.700 0.150 0.000 2.600 57 S HA 0.087 4.556 4.470 -0.003 0.000 0.265 57 S C 1.502 176.198 174.600 0.161 0.000 1.325 57 S CA -0.664 57.635 58.200 0.165 0.000 1.002 57 S CB 0.752 64.082 63.200 0.217 0.000 0.921 57 S HN 0.456 nan 8.310 nan 0.000 0.554 58 L N 0.716 121.998 121.223 0.098 0.000 2.201 58 L HA -0.042 4.296 4.340 -0.003 0.000 0.212 58 L C 2.241 179.185 176.870 0.123 0.000 1.105 58 L CA 1.240 56.095 54.840 0.025 0.000 0.775 58 L CB -0.560 41.500 42.059 0.002 0.000 0.913 58 L HN 0.851 nan 8.230 nan 0.000 0.440 59 Y N -0.555 119.760 120.300 0.025 0.000 2.145 59 Y HA -0.386 4.163 4.550 -0.002 0.000 0.286 59 Y C 2.562 178.535 175.900 0.121 0.000 1.145 59 Y CA 1.482 59.590 58.100 0.014 0.000 1.148 59 Y CB -0.049 38.271 38.460 -0.233 0.000 0.981 59 Y HN 0.149 nan 8.280 nan 0.000 0.507 60 F N 1.032 121.071 119.950 0.147 0.000 2.084 60 F HA -0.246 4.279 4.527 -0.003 0.000 0.296 60 F C 2.670 178.522 175.800 0.087 0.000 1.111 60 F CA 2.242 60.283 58.000 0.069 0.000 1.224 60 F CB -0.705 38.317 39.000 0.036 0.000 0.991 60 F HN 0.058 nan 8.300 nan 0.000 0.471 61 T N -1.536 113.024 114.554 0.010 0.000 2.867 61 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 61 T C 1.864 176.458 174.700 -0.177 0.000 1.057 61 T CA 1.511 63.513 62.100 -0.164 0.000 1.136 61 T CB -0.570 68.121 68.868 -0.296 0.000 0.874 61 T HN 0.373 nan 8.240 nan 0.000 0.466 62 M N -0.423 119.102 119.600 -0.125 0.000 2.562 62 M HA 0.286 4.764 4.480 -0.003 0.000 0.257 62 M C 0.637 176.736 176.300 -0.336 0.000 1.099 62 M CA 0.964 56.182 55.300 -0.136 0.000 1.099 62 M CB -0.065 32.439 32.600 -0.160 0.000 1.427 62 M HN 0.228 nan 8.290 nan 0.000 0.489 63 F N -0.876 118.984 119.950 -0.150 0.000 2.706 63 F HA 0.225 4.750 4.527 -0.003 0.000 0.313 63 F C 0.940 176.559 175.800 -0.301 0.000 1.096 63 F CA -0.046 57.841 58.000 -0.188 0.000 1.219 63 F CB 0.477 39.395 39.000 -0.136 0.000 1.051 63 F HN 0.089 nan 8.300 nan 0.000 0.568 64 N N -0.768 117.761 118.700 -0.284 0.000 2.387 64 N HA 0.139 4.878 4.740 -0.003 0.000 0.259 64 N C -0.624 174.760 175.510 -0.211 0.000 1.369 64 N CA 0.082 52.904 53.050 -0.380 0.000 0.867 64 N CB 0.493 38.434 38.487 -0.910 0.000 1.341 64 N HN 0.015 nan 8.380 nan 0.000 0.495 65 C N 1.221 120.488 119.300 -0.054 0.000 2.700 65 C HA 0.091 4.549 4.460 -0.003 0.000 0.397 65 C C 1.311 176.381 174.990 0.133 0.000 1.301 65 C CA 0.160 59.247 59.018 0.115 0.000 2.219 65 C CB -0.549 27.370 27.740 0.298 0.000 2.699 65 C HN 0.582 nan 8.230 nan 0.000 0.669 66 N N 0.328 119.120 118.700 0.153 0.000 2.735 66 N HA -0.173 4.565 4.740 -0.003 0.000 0.248 66 N C -1.006 174.524 175.510 0.034 0.000 1.083 66 N CA 1.196 54.325 53.050 0.131 0.000 0.703 66 N CB -0.976 37.676 38.487 0.274 0.000 1.005 66 N HN 0.722 nan 8.380 nan 0.000 0.550 67 K N -0.011 120.378 120.400 -0.019 0.000 2.477 67 K HA 0.527 4.846 4.320 -0.003 0.000 0.255 67 K C -0.217 176.281 176.600 -0.170 0.000 0.952 67 K CA -0.802 55.440 56.287 -0.075 0.000 0.826 67 K CB 2.467 34.924 32.500 -0.072 0.000 1.331 67 K HN -0.000 nan 8.250 nan 0.000 0.437 68 R N 0.380 120.733 120.500 -0.245 0.000 2.668 68 R HA 0.390 4.728 4.340 -0.003 0.000 0.279 68 R C -0.590 175.565 176.300 -0.241 0.000 0.976 68 R CA -0.737 55.043 56.100 -0.533 0.000 0.978 68 R CB 1.975 32.027 30.300 -0.412 0.000 1.133 68 R HN 0.477 nan 8.270 nan 0.000 0.484 69 S N 2.278 117.878 115.700 -0.167 0.000 2.478 69 S HA 0.497 4.966 4.470 -0.003 0.000 0.312 69 S C -0.739 173.914 174.600 0.087 0.000 1.094 69 S CA -0.761 57.456 58.200 0.028 0.000 1.081 69 S CB 0.693 63.953 63.200 0.100 0.000 1.007 69 S HN 0.541 nan 8.310 nan 0.000 0.475 70 I N 3.713 124.312 120.570 0.049 0.000 2.509 70 I HA 0.519 4.688 4.170 -0.003 0.000 0.293 70 I C -0.490 175.651 176.117 0.040 0.000 1.020 70 I CA -0.605 60.724 61.300 0.049 0.000 1.088 70 I CB 1.631 39.641 38.000 0.017 0.000 1.267 70 I HN 0.665 nan 8.210 nan 0.000 0.430 71 E N 6.464 126.694 120.200 0.049 0.000 2.301 71 E HA 0.500 4.849 4.350 -0.003 0.000 0.275 71 E C -1.366 175.253 176.600 0.030 0.000 1.030 71 E CA -0.573 55.854 56.400 0.046 0.000 0.852 71 E CB 1.988 31.722 29.700 0.058 0.000 1.060 71 E HN 0.347 nan 8.360 nan 0.000 0.401 72 L N 2.655 123.900 121.223 0.037 0.000 2.614 72 L HA 0.190 4.529 4.340 -0.003 0.000 0.264 72 L C -1.663 175.234 176.870 0.044 0.000 0.940 72 L CA -0.489 54.370 54.840 0.033 0.000 0.903 72 L CB 1.955 44.031 42.059 0.030 0.000 1.306 72 L HN 0.376 nan 8.230 nan 0.000 0.410 73 D N 5.131 125.552 120.400 0.035 0.000 2.374 73 D HA 0.220 4.858 4.640 -0.003 0.000 0.240 73 D C 0.874 177.200 176.300 0.043 0.000 1.229 73 D CA -0.001 54.019 54.000 0.033 0.000 0.895 73 D CB 0.847 41.663 40.800 0.026 0.000 1.046 73 D HN 0.632 nan 8.370 nan 0.000 0.498 74 M N 2.104 121.734 119.600 0.049 0.000 2.558 74 M HA 0.004 4.482 4.480 -0.003 0.000 0.255 74 M C 1.293 177.636 176.300 0.072 0.000 1.113 74 M CA 0.585 55.930 55.300 0.075 0.000 1.097 74 M CB 0.290 32.942 32.600 0.086 0.000 1.426 74 M HN 0.074 nan 8.290 nan 0.000 0.488 75 K N 0.459 120.879 120.400 0.034 0.000 2.627 75 K HA 0.108 4.426 4.320 -0.003 0.000 0.212 75 K C 0.117 176.735 176.600 0.030 0.000 1.041 75 K CA 0.126 56.428 56.287 0.025 0.000 1.205 75 K CB 0.010 32.507 32.500 -0.004 0.000 0.936 75 K HN 0.025 nan 8.250 nan 0.000 0.489 76 T N 0.020 114.602 114.554 0.046 0.000 2.893 76 T HA 0.258 4.606 4.350 -0.003 0.000 0.291 76 T C -2.153 172.580 174.700 0.055 0.000 1.028 76 T CA -2.466 59.659 62.100 0.040 0.000 0.995 76 T CB 1.464 70.352 68.868 0.034 0.000 1.051 76 T HN -0.166 nan 8.240 nan 0.000 0.470 77 P HA -0.030 nan 4.420 nan 0.000 0.215 77 P C 0.774 178.112 177.300 0.064 0.000 1.153 77 P CA 1.170 64.298 63.100 0.048 0.000 0.853 77 P CB 0.262 31.979 31.700 0.028 0.000 0.788 78 E N -0.795 119.436 120.200 0.051 0.000 2.216 78 E HA -0.005 4.343 4.350 -0.003 0.000 0.192 78 E C 2.240 178.875 176.600 0.059 0.000 0.988 78 E CA 1.145 57.574 56.400 0.048 0.000 0.834 78 E CB -1.098 28.619 29.700 0.029 0.000 0.772 78 E HN 0.240 nan 8.360 nan 0.000 0.479 79 G N 1.259 110.100 108.800 0.067 0.000 2.394 79 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.215 79 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.215 79 G C 1.361 176.337 174.900 0.125 0.000 1.165 79 G CA 0.425 45.570 45.100 0.075 0.000 0.784 79 G HN 0.115 nan 8.290 nan 0.000 0.535 80 K N 0.458 120.969 120.400 0.185 0.000 2.103 80 K HA -0.089 4.230 4.320 -0.003 0.000 0.207 80 K C 2.397 179.198 176.600 0.334 0.000 1.048 80 K CA 1.363 57.858 56.287 0.348 0.000 0.930 80 K CB -0.124 32.569 32.500 0.322 0.000 0.716 80 K HN 0.401 nan 8.250 nan 0.000 0.444 81 E N 0.761 121.078 120.200 0.195 0.000 2.106 81 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 81 E C 2.067 178.741 176.600 0.124 0.000 0.984 81 E CA 0.816 57.307 56.400 0.153 0.000 0.806 81 E CB -0.060 29.697 29.700 0.095 0.000 0.750 81 E HN 0.238 nan 8.360 nan 0.000 0.458 82 L N 0.662 121.941 121.223 0.093 0.000 2.093 82 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 82 L C 2.454 179.354 176.870 0.050 0.000 1.085 82 L CA 0.738 55.611 54.840 0.054 0.000 0.755 82 L CB -0.248 41.827 42.059 0.027 0.000 0.904 82 L HN 0.163 nan 8.230 nan 0.000 0.435 83 L N -0.496 120.767 121.223 0.067 0.000 2.083 83 L HA -0.221 4.118 4.340 -0.003 0.000 0.209 83 L C 2.525 179.433 176.870 0.062 0.000 1.083 83 L CA 1.266 56.106 54.840 -0.001 0.000 0.752 83 L CB -0.292 41.656 42.059 -0.184 0.000 0.899 83 L HN 0.274 nan 8.230 nan 0.000 0.433 84 E N -0.529 119.793 120.200 0.203 0.000 2.085 84 E HA -0.288 4.060 4.350 -0.003 0.000 0.194 84 E C 2.218 178.870 176.600 0.088 0.000 0.994 84 E CA 1.343 57.868 56.400 0.208 0.000 0.801 84 E CB -0.024 29.815 29.700 0.232 0.000 0.743 84 E HN 0.555 nan 8.360 nan 0.000 0.453 85 Q N -0.187 119.653 119.800 0.066 0.000 2.119 85 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 85 Q C 2.160 178.168 176.000 0.013 0.000 0.972 85 Q CA 1.152 56.974 55.803 0.033 0.000 0.847 85 Q CB -0.016 28.739 28.738 0.028 0.000 0.903 85 Q HN 0.328 nan 8.270 nan 0.000 0.433 86 M N -0.065 119.538 119.600 0.004 0.000 2.229 86 M HA -0.127 4.352 4.480 -0.003 0.000 0.264 86 M C 2.014 178.305 176.300 -0.014 0.000 1.063 86 M CA 1.263 56.550 55.300 -0.021 0.000 1.114 86 M CB -0.178 32.388 32.600 -0.057 0.000 1.387 86 M HN 0.224 nan 8.290 nan 0.000 0.420 87 I N 0.142 120.717 120.570 0.009 0.000 2.394 87 I HA -0.264 3.905 4.170 -0.003 0.000 0.251 87 I C 2.226 178.350 176.117 0.012 0.000 1.136 87 I CA 1.258 62.574 61.300 0.027 0.000 1.425 87 I CB -0.271 37.765 38.000 0.061 0.000 1.079 87 I HN 0.246 nan 8.210 nan 0.000 0.425 88 K N 0.672 121.074 120.400 0.004 0.000 2.211 88 K HA -0.114 4.205 4.320 -0.003 0.000 0.203 88 K C 1.640 178.236 176.600 -0.007 0.000 1.050 88 K CA 0.980 57.263 56.287 -0.007 0.000 0.945 88 K CB 0.063 32.559 32.500 -0.007 0.000 0.732 88 K HN 0.277 nan 8.250 nan 0.000 0.451 89 K N -0.182 120.214 120.400 -0.007 0.000 2.358 89 K HA 0.171 4.489 4.320 -0.003 0.000 0.197 89 K C 0.106 176.698 176.600 -0.013 0.000 1.025 89 K CA -0.205 56.075 56.287 -0.011 0.000 1.104 89 K CB 1.084 33.578 32.500 -0.011 0.000 0.855 89 K HN 0.003 nan 8.250 nan 0.000 0.531 90 A N 1.261 124.075 122.820 -0.009 0.000 2.304 90 A HA 0.174 4.492 4.320 -0.003 0.000 0.301 90 A C 0.163 177.747 177.584 -0.001 0.000 1.132 90 A CA -0.498 51.533 52.037 -0.009 0.000 0.819 90 A CB 0.598 19.595 19.000 -0.005 0.000 1.094 90 A HN 0.020 nan 8.150 nan 0.000 0.492 91 D N -0.259 120.137 120.400 -0.006 0.000 2.262 91 D HA 0.097 4.736 4.640 -0.003 0.000 0.212 91 D C 0.363 176.671 176.300 0.013 0.000 0.964 91 D CA 1.583 55.580 54.000 -0.005 0.000 0.875 91 D CB 0.690 41.477 40.800 -0.021 0.000 0.996 91 D HN 0.422 nan 8.370 nan 0.000 0.497 92 V N 0.004 119.925 119.914 0.011 0.000 2.808 92 V HA 0.484 4.603 4.120 -0.003 0.000 0.308 92 V C -1.468 174.648 176.094 0.037 0.000 1.099 92 V CA -0.780 61.536 62.300 0.027 0.000 0.920 92 V CB 2.443 34.271 31.823 0.008 0.000 1.014 92 V HN -0.141 nan 8.190 nan 0.000 0.425 93 M N 5.452 125.102 119.600 0.084 0.000 2.336 93 M HA 0.720 5.199 4.480 -0.003 0.000 0.342 93 M C -1.260 175.114 176.300 0.124 0.000 1.128 93 M CA -0.745 54.642 55.300 0.144 0.000 1.016 93 M CB 1.978 34.736 32.600 0.263 0.000 1.665 93 M HN 0.617 nan 8.290 nan 0.000 0.445 94 V N 2.682 122.680 119.914 0.140 0.000 2.577 94 V HA 0.568 4.687 4.120 -0.003 0.000 0.303 94 V C -0.978 175.184 176.094 0.113 0.000 1.042 94 V CA -0.694 61.650 62.300 0.074 0.000 0.872 94 V CB 1.878 33.708 31.823 0.012 0.000 0.998 94 V HN 0.900 nan 8.190 nan 0.000 0.423 95 E N 2.915 123.109 120.200 -0.011 0.000 2.383 95 E HA 0.618 4.966 4.350 -0.003 0.000 0.275 95 E C -0.769 175.708 176.600 -0.205 0.000 0.918 95 E CA -0.900 55.387 56.400 -0.188 0.000 0.764 95 E CB 1.905 31.412 29.700 -0.322 0.000 1.252 95 E HN 0.532 nan 8.360 nan 0.000 0.449 96 N N 2.287 120.798 118.700 -0.314 0.000 2.628 96 N HA 0.171 4.909 4.740 -0.003 0.000 0.299 96 N C -1.358 174.135 175.510 -0.028 0.000 1.834 96 N CA -0.474 52.505 53.050 -0.119 0.000 0.871 96 N CB -0.521 37.944 38.487 -0.037 0.000 1.377 96 N HN 0.401 nan 8.380 nan 0.000 0.493 97 F N 0.537 120.496 119.950 0.015 0.000 2.373 97 F HA 0.526 5.051 4.527 -0.003 0.000 0.302 97 F C 1.991 177.809 175.800 0.030 0.000 1.247 97 F CA -0.520 57.476 58.000 -0.006 0.000 1.169 97 F CB 0.479 39.418 39.000 -0.101 0.000 1.309 97 F HN 0.075 nan 8.300 nan 0.000 0.537 98 G N 0.002 108.960 108.800 0.263 0.000 2.634 98 G HA2 0.328 4.286 3.960 -0.003 0.000 0.255 98 G HA3 0.328 4.286 3.960 -0.003 0.000 0.255 98 G C -2.765 172.211 174.900 0.125 0.000 1.205 98 G CA -1.259 43.926 45.100 0.141 0.000 0.884 98 G HN 0.233 nan 8.290 nan 0.000 0.549 99 P HA 0.136 nan 4.420 nan 0.000 0.261 99 P C 0.992 178.366 177.300 0.124 0.000 1.183 99 P CA 1.635 64.807 63.100 0.119 0.000 0.761 99 P CB 0.744 32.538 31.700 0.157 0.000 0.785 100 G N 3.049 111.916 108.800 0.111 0.000 2.184 100 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.264 100 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.264 100 G C 1.227 176.166 174.900 0.064 0.000 0.975 100 G CA 0.565 45.721 45.100 0.093 0.000 0.642 100 G HN 0.661 nan 8.290 nan 0.000 0.536 101 A N 0.118 122.977 122.820 0.064 0.000 1.865 101 A HA 0.168 4.486 4.320 -0.003 0.000 0.217 101 A C 2.387 179.976 177.584 0.008 0.000 1.191 101 A CA 1.969 54.010 52.037 0.006 0.000 0.623 101 A CB -0.412 18.577 19.000 -0.019 0.000 0.826 101 A HN 0.885 nan 8.150 nan 0.000 0.444 102 L N -0.702 120.567 121.223 0.077 0.000 2.093 102 L HA -0.165 4.174 4.340 -0.003 0.000 0.208 102 L C 1.882 178.824 176.870 0.120 0.000 1.085 102 L CA 1.955 56.837 54.840 0.071 0.000 0.755 102 L CB -0.727 41.345 42.059 0.020 0.000 0.904 102 L HN 0.363 nan 8.230 nan 0.000 0.435 103 D N 0.001 120.462 120.400 0.102 0.000 2.133 103 D HA -0.217 4.421 4.640 -0.003 0.000 0.195 103 D C 2.238 178.571 176.300 0.055 0.000 0.997 103 D CA 1.243 55.298 54.000 0.093 0.000 0.840 103 D CB -0.057 40.791 40.800 0.081 0.000 0.947 103 D HN 0.223 nan 8.370 nan 0.000 0.452 104 R N -0.466 120.057 120.500 0.038 0.000 2.189 104 R HA 0.108 4.447 4.340 -0.003 0.000 0.218 104 R C 2.076 178.383 176.300 0.012 0.000 1.074 104 R CA 0.489 56.593 56.100 0.008 0.000 0.991 104 R CB -0.028 30.267 30.300 -0.007 0.000 0.883 104 R HN 0.232 nan 8.270 nan 0.000 0.457 105 M N -0.934 118.704 119.600 0.063 0.000 2.659 105 M HA 0.087 4.566 4.480 -0.003 0.000 0.243 105 M C 0.999 177.352 176.300 0.087 0.000 1.111 105 M CA 0.960 56.341 55.300 0.134 0.000 1.070 105 M CB 0.699 33.448 32.600 0.249 0.000 1.525 105 M HN 0.463 nan 8.290 nan 0.000 0.517 106 G N 0.214 108.992 108.800 -0.037 0.000 2.194 106 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.236 106 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.236 106 G C 0.056 174.756 174.900 -0.332 0.000 0.987 106 G CA -0.544 44.388 45.100 -0.281 0.000 0.635 106 G HN 0.437 nan 8.290 nan 0.000 0.520 107 F N 3.476 123.487 119.950 0.102 0.000 2.640 107 F HA 0.409 4.934 4.527 -0.003 0.000 0.331 107 F C 1.577 177.469 175.800 0.154 0.000 1.200 107 F CA 0.131 58.246 58.000 0.193 0.000 1.278 107 F CB 0.009 39.090 39.000 0.135 0.000 1.571 107 F HN 0.201 nan 8.300 nan 0.000 0.576 108 T N -2.974 111.717 114.554 0.229 0.000 2.855 108 T HA -0.172 4.177 4.350 -0.003 0.000 0.314 108 T C 1.344 176.226 174.700 0.303 0.000 1.077 108 T CA -0.625 61.608 62.100 0.222 0.000 1.095 108 T CB 0.810 69.763 68.868 0.142 0.000 0.987 108 T HN 0.677 nan 8.240 nan 0.000 0.546 109 W N 1.682 123.041 121.300 0.098 0.000 2.321 109 W HA -0.244 4.414 4.660 -0.003 0.000 0.306 109 W C 1.520 178.089 176.519 0.083 0.000 1.217 109 W CA 1.673 59.067 57.345 0.081 0.000 1.257 109 W CB -0.162 29.331 29.460 0.055 0.000 1.145 109 W HN 0.818 nan 8.180 nan 0.000 0.509 110 E N -0.173 120.003 120.200 -0.039 0.000 2.085 110 E HA -0.281 4.068 4.350 -0.003 0.000 0.194 110 E C 1.762 178.293 176.600 -0.115 0.000 0.994 110 E CA 2.035 58.326 56.400 -0.182 0.000 0.801 110 E CB -1.198 28.487 29.700 -0.026 0.000 0.743 110 E HN 0.410 nan 8.360 nan 0.000 0.453 111 Y N 0.427 120.652 120.300 -0.125 0.000 2.263 111 Y HA -0.058 4.490 4.550 -0.003 0.000 0.292 111 Y C 1.850 177.701 175.900 -0.081 0.000 1.130 111 Y CA 0.939 58.973 58.100 -0.110 0.000 1.179 111 Y CB -0.219 38.168 38.460 -0.122 0.000 0.998 111 Y HN -0.006 nan 8.280 nan 0.000 0.532 112 I N 0.017 120.537 120.570 -0.084 0.000 2.264 112 I HA -0.379 3.789 4.170 -0.003 0.000 0.248 112 I C 2.386 178.341 176.117 -0.271 0.000 1.111 112 I CA 1.570 62.811 61.300 -0.098 0.000 1.382 112 I CB -0.397 37.701 38.000 0.163 0.000 1.060 112 I HN 0.310 nan 8.210 nan 0.000 0.418 113 Q N 0.139 119.637 119.800 -0.504 0.000 2.050 113 Q HA -0.280 4.058 4.340 -0.003 0.000 0.202 113 Q C 2.189 178.002 176.000 -0.312 0.000 0.980 113 Q CA 1.709 57.186 55.803 -0.544 0.000 0.840 113 Q CB -0.232 28.054 28.738 -0.754 0.000 0.898 113 Q HN 0.513 nan 8.270 nan 0.000 0.424 114 E N 0.763 120.794 120.200 -0.282 0.000 2.085 114 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 114 E C 1.996 178.469 176.600 -0.213 0.000 0.994 114 E CA 0.797 57.075 56.400 -0.203 0.000 0.801 114 E CB -0.009 29.603 29.700 -0.147 0.000 0.743 114 E HN 0.317 nan 8.360 nan 0.000 0.453 115 L N 0.057 121.097 121.223 -0.305 0.000 2.093 115 L HA -0.089 4.250 4.340 -0.003 0.000 0.208 115 L C 1.095 177.887 176.870 -0.130 0.000 1.085 115 L CA 0.612 55.307 54.840 -0.241 0.000 0.755 115 L CB -0.065 41.821 42.059 -0.288 0.000 0.904 115 L HN 0.092 nan 8.230 nan 0.000 0.435 116 N N -1.292 117.335 118.700 -0.121 0.000 2.747 116 N HA 0.136 4.875 4.740 -0.003 0.000 0.262 116 N C -2.348 173.119 175.510 -0.073 0.000 1.261 116 N CA -1.276 51.732 53.050 -0.069 0.000 0.809 116 N CB 1.323 39.792 38.487 -0.031 0.000 1.450 116 N HN -0.284 nan 8.380 nan 0.000 0.560 117 P HA 0.014 nan 4.420 nan 0.000 0.230 117 P C 0.679 177.970 177.300 -0.014 0.000 1.158 117 P CA 0.832 63.892 63.100 -0.067 0.000 0.769 117 P CB 0.393 32.059 31.700 -0.058 0.000 0.807 118 R N -0.981 119.516 120.500 -0.004 0.000 2.254 118 R HA 0.148 4.486 4.340 -0.003 0.000 0.195 118 R C 0.785 177.114 176.300 0.047 0.000 0.957 118 R CA -0.066 56.042 56.100 0.013 0.000 1.024 118 R CB -0.264 30.030 30.300 -0.011 0.000 0.952 118 R HN 0.091 nan 8.270 nan 0.000 0.484 119 V N 1.965 121.922 119.914 0.070 0.000 2.686 119 V HA 0.158 4.277 4.120 -0.003 0.000 0.295 119 V C 0.002 176.220 176.094 0.207 0.000 1.055 119 V CA -0.165 62.201 62.300 0.110 0.000 1.050 119 V CB 0.852 32.739 31.823 0.107 0.000 0.984 119 V HN 0.046 nan 8.190 nan 0.000 0.482 120 I N 6.571 127.226 120.570 0.141 0.000 2.331 120 I HA 0.321 4.490 4.170 -0.003 0.000 0.292 120 I C -0.446 175.728 176.117 0.094 0.000 0.998 120 I CA -0.425 60.938 61.300 0.105 0.000 1.267 120 I CB 1.579 39.596 38.000 0.028 0.000 1.386 120 I HN 0.472 nan 8.210 nan 0.000 0.476 121 L N 7.699 128.934 121.223 0.020 0.000 2.282 121 L HA 0.780 5.119 4.340 -0.003 0.000 0.288 121 L C -0.337 176.464 176.870 -0.114 0.000 1.033 121 L CA -0.000 54.839 54.840 -0.002 0.000 0.807 121 L CB 1.076 43.163 42.059 0.046 0.000 1.209 121 L HN 0.658 nan 8.230 nan 0.000 0.423 122 A N 3.683 126.474 122.820 -0.048 0.000 2.356 122 A HA 0.798 5.117 4.320 -0.003 0.000 0.310 122 A C -0.807 176.748 177.584 -0.049 0.000 1.075 122 A CA -0.283 51.717 52.037 -0.062 0.000 0.746 122 A CB 1.431 20.409 19.000 -0.036 0.000 1.221 122 A HN 0.789 nan 8.150 nan 0.000 0.443 123 S N 1.753 117.415 115.700 -0.064 0.000 2.548 123 S HA 0.646 5.114 4.470 -0.003 0.000 0.276 123 S C -1.234 173.335 174.600 -0.052 0.000 1.129 123 S CA -0.436 57.729 58.200 -0.058 0.000 0.931 123 S CB 1.415 64.579 63.200 -0.059 0.000 1.068 123 S HN 0.977 nan 8.310 nan 0.000 0.480 124 V N 5.366 125.251 119.914 -0.048 0.000 2.435 124 V HA 0.651 4.769 4.120 -0.003 0.000 0.290 124 V C -0.181 175.887 176.094 -0.044 0.000 1.030 124 V CA -0.590 61.682 62.300 -0.047 0.000 0.881 124 V CB 1.600 33.397 31.823 -0.044 0.000 0.983 124 V HN 0.826 nan 8.190 nan 0.000 0.445 125 K N 2.425 122.794 120.400 -0.053 0.000 2.378 125 K HA 0.534 4.853 4.320 -0.003 0.000 0.244 125 K C 1.142 177.689 176.600 -0.089 0.000 1.039 125 K CA -0.224 56.037 56.287 -0.043 0.000 0.863 125 K CB 1.926 34.414 32.500 -0.020 0.000 1.326 125 K HN 0.609 nan 8.250 nan 0.000 0.460 126 G N -0.092 108.660 108.800 -0.081 0.000 2.394 126 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.214 126 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.214 126 G C -0.091 174.548 174.900 -0.435 0.000 1.176 126 G CA 1.246 46.219 45.100 -0.211 0.000 0.786 126 G HN 0.389 nan 8.290 nan 0.000 0.533 127 Y N -0.882 119.321 120.300 -0.161 0.000 2.570 127 Y HA 0.652 5.200 4.550 -0.003 0.000 0.345 127 Y C 0.456 176.250 175.900 -0.177 0.000 1.014 127 Y CA -1.172 56.770 58.100 -0.264 0.000 1.063 127 Y CB 1.684 39.901 38.460 -0.403 0.000 1.272 127 Y HN 0.206 nan 8.280 nan 0.000 0.477 128 A N 0.975 123.795 122.820 -0.000 0.000 2.425 128 A HA 0.148 4.466 4.320 -0.003 0.000 0.242 128 A C 0.111 177.718 177.584 0.038 0.000 1.077 128 A CA -0.453 51.594 52.037 0.016 0.000 0.781 128 A CB 0.045 19.066 19.000 0.035 0.000 1.020 128 A HN 0.793 nan 8.150 nan 0.000 0.494 129 E N 0.261 120.464 120.200 0.005 0.000 2.417 129 E HA 0.326 4.674 4.350 -0.003 0.000 0.261 129 E C 1.199 177.807 176.600 0.014 0.000 1.000 129 E CA 1.040 57.435 56.400 -0.009 0.000 0.919 129 E CB 0.012 29.704 29.700 -0.013 0.000 0.955 129 E HN 1.333 nan 8.360 nan 0.000 0.455 130 G N 3.880 112.680 108.800 0.000 0.000 2.232 130 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.226 130 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.226 130 G C 0.229 175.142 174.900 0.022 0.000 0.996 130 G CA 0.184 45.289 45.100 0.010 0.000 0.626 130 G HN 0.768 nan 8.290 nan 0.000 0.509 131 H N 1.183 120.221 119.070 -0.053 0.000 2.771 131 H HA 0.463 5.017 4.556 -0.003 0.000 0.364 131 H C 1.838 177.101 175.328 -0.107 0.000 1.133 131 H CA 0.731 56.747 56.048 -0.055 0.000 1.423 131 H CB 1.331 31.087 29.762 -0.010 0.000 1.425 131 H HN 0.329 nan 8.280 nan 0.000 0.606 132 A N 4.081 126.712 122.820 -0.316 0.000 2.024 132 A HA -0.194 4.125 4.320 -0.003 0.000 0.220 132 A C 1.449 178.990 177.584 -0.072 0.000 1.164 132 A CA 1.460 53.395 52.037 -0.170 0.000 0.643 132 A CB -0.044 18.822 19.000 -0.224 0.000 0.806 132 A HN 0.717 nan 8.150 nan 0.000 0.451 133 N N -0.729 117.982 118.700 0.019 0.000 2.238 133 N HA 0.059 4.798 4.740 -0.003 0.000 0.222 133 N C 1.056 176.387 175.510 -0.298 0.000 1.133 133 N CA 0.452 53.309 53.050 -0.322 0.000 0.854 133 N CB 0.220 38.076 38.487 -1.053 0.000 1.041 133 N HN 0.747 nan 8.380 nan 0.000 0.510 134 E N 0.412 120.532 120.200 -0.134 0.000 2.208 134 E HA -0.236 4.112 4.350 -0.003 0.000 0.202 134 E C 0.357 176.823 176.600 -0.223 0.000 1.014 134 E CA 1.367 57.652 56.400 -0.191 0.000 0.819 134 E CB 0.057 29.533 29.700 -0.373 0.000 0.735 134 E HN 0.429 nan 8.360 nan 0.000 0.469 135 H N -0.642 118.442 119.070 0.024 0.000 2.529 135 H HA 0.208 4.763 4.556 -0.003 0.000 0.277 135 H C 0.128 175.480 175.328 0.040 0.000 1.004 135 H CA 0.089 56.156 56.048 0.031 0.000 1.167 135 H CB 0.092 29.862 29.762 0.014 0.000 1.445 135 H HN 0.150 nan 8.280 nan 0.000 0.554 136 L N 1.270 122.572 121.223 0.132 0.000 2.357 136 L HA 0.258 4.596 4.340 -0.003 0.000 0.273 136 L C 0.524 177.479 176.870 0.141 0.000 1.080 136 L CA -0.503 54.418 54.840 0.135 0.000 0.803 136 L CB 1.373 43.510 42.059 0.130 0.000 1.174 136 L HN -0.139 nan 8.230 nan 0.000 0.443 137 K N 1.671 122.126 120.400 0.092 0.000 2.205 137 K HA 0.569 4.887 4.320 -0.003 0.000 0.279 137 K C -1.087 175.514 176.600 0.001 0.000 1.027 137 K CA -0.467 55.834 56.287 0.024 0.000 0.932 137 K CB 1.823 34.324 32.500 0.002 0.000 1.032 137 K HN 0.242 nan 8.250 nan 0.000 0.466 138 V N 3.862 123.716 119.914 -0.100 0.000 2.668 138 V HA 0.298 4.416 4.120 -0.003 0.000 0.304 138 V C -1.307 174.666 176.094 -0.202 0.000 1.071 138 V CA -0.949 61.300 62.300 -0.086 0.000 0.894 138 V CB 1.152 32.920 31.823 -0.092 0.000 1.008 138 V HN 0.643 nan 8.190 nan 0.000 0.425 139 Y N 1.174 121.490 120.300 0.026 0.000 2.496 139 Y HA 0.396 4.945 4.550 -0.002 0.000 0.331 139 Y C 1.377 177.281 175.900 0.006 0.000 1.140 139 Y CA -0.168 57.950 58.100 0.031 0.000 1.166 139 Y CB 1.364 39.868 38.460 0.073 0.000 1.249 139 Y HN 0.794 nan 8.280 nan 0.000 0.479 140 E N 1.203 121.525 120.200 0.202 0.000 2.654 140 E HA -0.414 3.935 4.350 -0.003 0.000 0.247 140 E C 1.183 177.817 176.600 0.057 0.000 0.985 140 E CA 2.798 59.255 56.400 0.095 0.000 1.260 140 E CB -0.455 29.300 29.700 0.091 0.000 1.214 140 E HN 0.770 nan 8.360 nan 0.000 0.499 141 N N -0.746 117.996 118.700 0.070 0.000 2.396 141 N HA -0.061 4.678 4.740 -0.003 0.000 0.180 141 N C 1.845 177.379 175.510 0.041 0.000 1.028 141 N CA 1.107 54.183 53.050 0.043 0.000 0.893 141 N CB -0.188 38.324 38.487 0.041 0.000 0.967 141 N HN 0.142 nan 8.380 nan 0.000 0.440 142 V N 1.372 121.323 119.914 0.062 0.000 2.332 142 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 142 V C 2.344 178.431 176.094 -0.012 0.000 1.055 142 V CA 1.891 64.221 62.300 0.050 0.000 1.038 142 V CB -0.842 31.030 31.823 0.082 0.000 0.651 142 V HN 0.300 nan 8.190 nan 0.000 0.450 143 A N -1.188 121.599 122.820 -0.055 0.000 1.968 143 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 143 A C 2.166 179.700 177.584 -0.083 0.000 1.169 143 A CA 1.216 53.174 52.037 -0.133 0.000 0.638 143 A CB -0.370 18.537 19.000 -0.156 0.000 0.812 143 A HN 0.591 nan 8.150 nan 0.000 0.446 144 Q N -0.793 118.985 119.800 -0.037 0.000 2.135 144 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 144 Q C 2.259 178.254 176.000 -0.009 0.000 0.981 144 Q CA 1.737 57.527 55.803 -0.021 0.000 0.856 144 Q CB -0.439 28.296 28.738 -0.006 0.000 0.902 144 Q HN 0.770 nan 8.270 nan 0.000 0.425 145 C N 0.166 119.468 119.300 0.003 0.000 2.466 145 C HA -0.065 4.393 4.460 -0.003 0.000 0.278 145 C C 3.116 178.123 174.990 0.029 0.000 1.288 145 C CA 1.020 60.053 59.018 0.024 0.000 1.722 145 C CB -0.897 26.867 27.740 0.040 0.000 2.017 145 C HN 0.641 nan 8.230 nan 0.000 0.488 146 S N 0.846 116.554 115.700 0.014 0.000 2.423 146 S HA -0.005 4.463 4.470 -0.003 0.000 0.231 146 S C 1.704 176.312 174.600 0.013 0.000 1.014 146 S CA 1.496 59.719 58.200 0.038 0.000 0.965 146 S CB -0.548 62.646 63.200 -0.011 0.000 0.785 146 S HN 0.617 nan 8.310 nan 0.000 0.495 147 G N -0.341 108.442 108.800 -0.028 0.000 3.088 147 G HA2 0.472 4.430 3.960 -0.003 0.000 0.217 147 G HA3 0.472 4.430 3.960 -0.003 0.000 0.217 147 G C 0.990 175.888 174.900 -0.003 0.000 1.159 147 G CA -0.005 45.076 45.100 -0.031 0.000 0.760 147 G HN 1.274 nan 8.290 nan 0.000 0.550 148 G N -0.736 108.073 108.800 0.014 0.000 2.194 148 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.236 148 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.236 148 G C 1.403 176.318 174.900 0.025 0.000 0.987 148 G CA 0.972 46.088 45.100 0.027 0.000 0.635 148 G HN 1.074 nan 8.290 nan 0.000 0.520 149 A N 0.684 123.511 122.820 0.012 0.000 1.873 149 A HA 0.482 4.800 4.320 -0.003 0.000 0.215 149 A C 2.845 180.436 177.584 0.013 0.000 1.186 149 A CA 2.796 54.838 52.037 0.008 0.000 0.616 149 A CB -0.948 18.049 19.000 -0.004 0.000 0.823 149 A HN 1.767 nan 8.150 nan 0.000 0.442 150 A N -0.004 122.825 122.820 0.015 0.000 1.908 150 A HA 0.114 4.432 4.320 -0.003 0.000 0.218 150 A C 2.477 180.080 177.584 0.030 0.000 1.181 150 A CA 2.185 54.233 52.037 0.019 0.000 0.627 150 A CB -1.034 17.980 19.000 0.022 0.000 0.818 150 A HN 1.119 nan 8.150 nan 0.000 0.445 151 A N -0.621 122.223 122.820 0.040 0.000 2.019 151 A HA -0.042 4.276 4.320 -0.003 0.000 0.219 151 A C 2.096 179.720 177.584 0.067 0.000 1.164 151 A CA 2.219 54.288 52.037 0.054 0.000 0.644 151 A CB -0.895 18.139 19.000 0.057 0.000 0.805 151 A HN 0.847 nan 8.150 nan 0.000 0.449 152 T N -4.340 110.251 114.554 0.062 0.000 3.129 152 T HA 0.310 4.658 4.350 -0.003 0.000 0.267 152 T C 0.220 174.944 174.700 0.040 0.000 1.018 152 T CA 0.268 62.417 62.100 0.082 0.000 0.903 152 T CB 0.080 69.004 68.868 0.094 0.000 1.067 152 T HN 0.094 nan 8.240 nan 0.000 0.549 153 T N 1.474 116.035 114.554 0.012 0.000 2.841 153 T HA 0.704 5.053 4.350 -0.003 0.000 0.283 153 T C 0.480 175.156 174.700 -0.040 0.000 1.000 153 T CA 0.196 62.276 62.100 -0.033 0.000 0.977 153 T CB 1.388 70.239 68.868 -0.030 0.000 0.979 153 T HN 0.758 nan 8.240 nan 0.000 0.446 154 G N 2.240 110.977 108.800 -0.105 0.000 2.416 154 G HA2 0.001 3.960 3.960 -0.003 0.000 0.203 154 G HA3 0.001 3.960 3.960 -0.003 0.000 0.203 154 G C -1.383 173.356 174.900 -0.268 0.000 1.227 154 G CA -0.894 44.159 45.100 -0.077 0.000 1.041 154 G HN 0.597 nan 8.290 nan 0.000 0.546 155 F N 0.207 120.034 119.950 -0.205 0.000 2.556 155 F HA 0.542 5.068 4.527 -0.002 0.000 0.327 155 F C 1.420 177.049 175.800 -0.286 0.000 1.059 155 F CA 0.052 57.786 58.000 -0.443 0.000 0.953 155 F CB 1.408 39.960 39.000 -0.747 0.000 1.227 155 F HN 0.752 nan 8.300 nan 0.000 0.478 156 W N -0.130 121.308 121.300 0.230 0.000 2.392 156 W HA -0.092 4.567 4.660 -0.002 0.000 0.279 156 W C 1.025 177.614 176.519 0.117 0.000 1.225 156 W CA 1.121 58.547 57.345 0.134 0.000 1.233 156 W CB -0.752 28.769 29.460 0.102 0.000 1.122 156 W HN 0.406 nan 8.180 nan 0.000 0.561 157 D N -0.333 120.009 120.400 -0.098 0.000 2.424 157 D HA 0.296 4.935 4.640 -0.003 0.000 0.220 157 D C 0.750 177.026 176.300 -0.040 0.000 1.150 157 D CA 0.155 54.163 54.000 0.014 0.000 0.831 157 D CB -0.252 40.578 40.800 0.051 0.000 0.981 157 D HN 0.168 nan 8.370 nan 0.000 0.500 158 G N 0.357 109.135 108.800 -0.038 0.000 3.042 158 G HA2 0.614 4.572 3.960 -0.003 0.000 0.278 158 G HA3 0.614 4.572 3.960 -0.003 0.000 0.278 158 G C -2.875 172.035 174.900 0.017 0.000 1.371 158 G CA -1.400 43.689 45.100 -0.019 0.000 1.009 158 G HN -0.063 nan 8.290 nan 0.000 0.523 159 P HA 0.357 nan 4.420 nan 0.000 0.276 159 P C -2.754 174.564 177.300 0.031 0.000 1.261 159 P CA -1.380 61.735 63.100 0.025 0.000 0.800 159 P CB 0.359 32.070 31.700 0.017 0.000 1.066 160 P HA 0.104 nan 4.420 nan 0.000 0.265 160 P C -0.488 176.825 177.300 0.023 0.000 1.187 160 P CA 0.792 63.911 63.100 0.032 0.000 0.766 160 P CB 0.018 31.739 31.700 0.035 0.000 0.820 161 T N 1.582 116.146 114.554 0.016 0.000 2.881 161 T HA 0.413 4.761 4.350 -0.003 0.000 0.290 161 T C -0.135 174.565 174.700 0.001 0.000 1.000 161 T CA -0.654 61.451 62.100 0.008 0.000 0.978 161 T CB 1.093 69.964 68.868 0.006 0.000 0.997 161 T HN 0.275 nan 8.240 nan 0.000 0.443 162 V N 1.352 121.266 119.914 0.000 0.000 2.732 162 V HA 0.708 4.827 4.120 -0.003 0.000 0.297 162 V C 0.611 176.696 176.094 -0.014 0.000 1.060 162 V CA -0.634 61.664 62.300 -0.003 0.000 1.038 162 V CB 1.447 33.272 31.823 0.003 0.000 1.003 162 V HN 0.848 nan 8.190 nan 0.000 0.481 163 S N 2.922 118.611 115.700 -0.018 0.000 2.565 163 S HA 0.479 4.947 4.470 -0.003 0.000 0.274 163 S C 1.407 175.993 174.600 -0.024 0.000 1.309 163 S CA 0.105 58.289 58.200 -0.027 0.000 1.043 163 S CB 0.953 64.135 63.200 -0.029 0.000 0.939 163 S HN 1.420 nan 8.310 nan 0.000 0.504 164 G N 3.036 111.818 108.800 -0.030 0.000 2.432 164 G HA2 0.150 4.108 3.960 -0.003 0.000 0.219 164 G HA3 0.150 4.108 3.960 -0.003 0.000 0.219 164 G C 0.609 175.493 174.900 -0.027 0.000 1.135 164 G CA 0.543 45.626 45.100 -0.029 0.000 0.767 164 G HN 1.077 nan 8.290 nan 0.000 0.550 165 A N 0.191 122.996 122.820 -0.026 0.000 2.445 165 A HA 0.609 4.927 4.320 -0.003 0.000 0.242 165 A C 0.904 178.484 177.584 -0.007 0.000 1.075 165 A CA 0.371 52.397 52.037 -0.018 0.000 0.777 165 A CB 0.455 19.442 19.000 -0.022 0.000 1.013 165 A HN 0.971 nan 8.150 nan 0.000 0.493 166 A N 2.807 125.631 122.820 0.007 0.000 3.037 166 A HA 0.413 4.732 4.320 -0.003 0.000 0.272 166 A C 1.051 178.647 177.584 0.019 0.000 1.723 166 A CA -0.362 51.685 52.037 0.016 0.000 1.413 166 A CB -0.882 18.140 19.000 0.038 0.000 1.112 166 A HN 0.864 nan 8.150 nan 0.000 0.606 167 L N 0.582 121.809 121.223 0.008 0.000 2.127 167 L HA -0.188 4.150 4.340 -0.003 0.000 0.211 167 L C 2.579 179.448 176.870 -0.003 0.000 1.089 167 L CA 1.634 56.478 54.840 0.006 0.000 0.757 167 L CB -0.267 41.788 42.059 -0.007 0.000 0.899 167 L HN 0.676 nan 8.230 nan 0.000 0.434 168 G N -1.247 107.548 108.800 -0.008 0.000 2.437 168 G HA2 0.059 4.018 3.960 -0.003 0.000 0.212 168 G HA3 0.059 4.018 3.960 -0.003 0.000 0.212 168 G C 1.568 176.457 174.900 -0.017 0.000 1.174 168 G CA 0.669 45.753 45.100 -0.027 0.000 0.811 168 G HN 0.424 nan 8.290 nan 0.000 0.537 169 A N 0.546 123.367 122.820 0.002 0.000 1.972 169 A HA 0.299 4.617 4.320 -0.003 0.000 0.219 169 A C 2.556 180.153 177.584 0.021 0.000 1.467 169 A CA 1.729 53.764 52.037 -0.003 0.000 0.631 169 A CB -0.756 18.235 19.000 -0.016 0.000 1.143 169 A HN 0.206 nan 8.150 nan 0.000 0.502 170 S N 0.552 116.285 115.700 0.055 0.000 2.399 170 S HA -0.177 4.291 4.470 -0.003 0.000 0.231 170 S C 1.973 176.626 174.600 0.089 0.000 1.022 170 S CA 1.547 59.809 58.200 0.104 0.000 0.983 170 S CB -0.523 62.777 63.200 0.165 0.000 0.803 170 S HN 0.691 nan 8.310 nan 0.000 0.480 171 N N 1.543 120.293 118.700 0.084 0.000 2.120 171 N HA -0.071 4.668 4.740 -0.003 0.000 0.188 171 N C 1.624 177.259 175.510 0.209 0.000 1.024 171 N CA 1.841 54.971 53.050 0.133 0.000 0.852 171 N CB -0.450 38.103 38.487 0.110 0.000 1.003 171 N HN 0.186 nan 8.380 nan 0.000 0.424 172 S N -0.930 114.830 115.700 0.100 0.000 2.382 172 S HA -0.034 4.434 4.470 -0.003 0.000 0.228 172 S C 1.898 176.551 174.600 0.088 0.000 1.027 172 S CA 1.149 59.388 58.200 0.066 0.000 0.991 172 S CB -0.923 62.267 63.200 -0.015 0.000 0.823 172 S HN 0.645 nan 8.310 nan 0.000 0.469 173 G N 1.703 110.544 108.800 0.068 0.000 2.418 173 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.217 173 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.217 173 G C 1.349 176.288 174.900 0.064 0.000 1.158 173 G CA 0.800 45.932 45.100 0.053 0.000 0.771 173 G HN 0.311 nan 8.290 nan 0.000 0.545 174 M N 0.137 119.783 119.600 0.077 0.000 2.132 174 M HA 0.020 4.499 4.480 -0.003 0.000 0.263 174 M C 2.178 178.480 176.300 0.003 0.000 1.065 174 M CA 1.157 56.486 55.300 0.049 0.000 1.122 174 M CB -1.339 31.280 32.600 0.031 0.000 1.365 174 M HN 0.315 nan 8.290 nan 0.000 0.411 175 H N -0.158 118.924 119.070 0.020 0.000 2.353 175 H HA -0.114 4.441 4.556 -0.003 0.000 0.300 175 H C 1.893 177.218 175.328 -0.006 0.000 1.090 175 H CA 1.495 57.546 56.048 0.005 0.000 1.327 175 H CB -0.157 29.600 29.762 -0.008 0.000 1.383 175 H HN 0.147 nan 8.280 nan 0.000 0.508 176 L N 0.005 121.292 121.223 0.107 0.000 2.083 176 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 176 L C 2.300 179.181 176.870 0.019 0.000 1.083 176 L CA 1.445 56.309 54.840 0.041 0.000 0.752 176 L CB -0.454 41.615 42.059 0.017 0.000 0.899 176 L HN 0.326 nan 8.230 nan 0.000 0.433 177 M N -1.228 118.384 119.600 0.020 0.000 2.159 177 M HA -0.241 4.237 4.480 -0.003 0.000 0.263 177 M C 2.133 178.425 176.300 -0.014 0.000 1.063 177 M CA 1.854 57.156 55.300 0.003 0.000 1.110 177 M CB -0.145 32.467 32.600 0.020 0.000 1.374 177 M HN 0.307 nan 8.290 nan 0.000 0.411 178 I N -0.359 120.202 120.570 -0.016 0.000 2.163 178 I HA -0.236 3.932 4.170 -0.003 0.000 0.243 178 I C 2.518 178.628 176.117 -0.011 0.000 1.085 178 I CA 1.500 62.785 61.300 -0.025 0.000 1.347 178 I CB -1.226 36.757 38.000 -0.030 0.000 1.044 178 I HN 0.456 nan 8.210 nan 0.000 0.408 179 G N 1.138 109.939 108.800 0.002 0.000 2.469 179 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.219 179 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.219 179 G C 1.700 176.589 174.900 -0.019 0.000 1.150 179 G CA 0.831 45.927 45.100 -0.007 0.000 0.763 179 G HN 0.337 nan 8.290 nan 0.000 0.561 180 I N 0.168 120.727 120.570 -0.019 0.000 2.286 180 I HA -0.059 4.109 4.170 -0.003 0.000 0.245 180 I C 2.646 178.753 176.117 -0.016 0.000 1.104 180 I CA 0.565 61.852 61.300 -0.021 0.000 1.397 180 I CB -0.120 37.868 38.000 -0.020 0.000 1.072 180 I HN 0.122 nan 8.210 nan 0.000 0.417 181 L N 0.318 121.529 121.223 -0.019 0.000 2.093 181 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 181 L C 2.818 179.687 176.870 -0.002 0.000 1.085 181 L CA 1.065 55.895 54.840 -0.016 0.000 0.755 181 L CB -0.730 41.307 42.059 -0.036 0.000 0.904 181 L HN 0.215 nan 8.230 nan 0.000 0.435 182 A N 0.296 123.113 122.820 -0.006 0.000 1.902 182 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 182 A C 2.525 180.116 177.584 0.011 0.000 1.181 182 A CA 1.773 53.811 52.037 0.002 0.000 0.623 182 A CB -0.632 18.367 19.000 -0.003 0.000 0.818 182 A HN 0.391 nan 8.150 nan 0.000 0.443 183 A N -0.587 122.233 122.820 0.001 0.000 1.969 183 A HA 0.071 4.390 4.320 -0.003 0.000 0.218 183 A C 2.108 179.701 177.584 0.014 0.000 1.169 183 A CA 1.264 53.302 52.037 0.002 0.000 0.635 183 A CB -0.479 18.511 19.000 -0.018 0.000 0.810 183 A HN 0.464 nan 8.150 nan 0.000 0.445 184 L N -1.082 120.151 121.223 0.018 0.000 2.141 184 L HA -0.142 4.196 4.340 -0.003 0.000 0.209 184 L C 2.568 179.507 176.870 0.116 0.000 1.094 184 L CA 1.537 56.390 54.840 0.021 0.000 0.763 184 L CB -0.265 41.810 42.059 0.027 0.000 0.908 184 L HN 0.441 nan 8.230 nan 0.000 0.437 185 E N 0.784 121.065 120.200 0.136 0.000 2.072 185 E HA -0.170 4.179 4.350 -0.003 0.000 0.190 185 E C 2.142 178.822 176.600 0.134 0.000 0.982 185 E CA 1.046 57.552 56.400 0.178 0.000 0.803 185 E CB -0.084 29.657 29.700 0.069 0.000 0.755 185 E HN 0.346 nan 8.360 nan 0.000 0.453 186 I N 0.345 120.958 120.570 0.072 0.000 2.194 186 I HA -0.330 3.839 4.170 -0.003 0.000 0.246 186 I C 2.694 178.844 176.117 0.054 0.000 1.093 186 I CA 1.485 62.818 61.300 0.054 0.000 1.355 186 I CB -0.281 37.741 38.000 0.035 0.000 1.046 186 I HN 0.130 nan 8.210 nan 0.000 0.413 187 R N 0.011 120.528 120.500 0.028 0.000 2.115 187 R HA -0.181 4.157 4.340 -0.003 0.000 0.230 187 R C 2.297 178.567 176.300 -0.049 0.000 1.111 187 R CA 1.448 57.532 56.100 -0.026 0.000 0.976 187 R CB -0.235 30.017 30.300 -0.080 0.000 0.870 187 R HN 0.417 nan 8.270 nan 0.000 0.445 188 H N -0.160 118.912 119.070 0.004 0.000 2.390 188 H HA -0.146 4.408 4.556 -0.003 0.000 0.298 188 H C 2.040 177.370 175.328 0.003 0.000 1.106 188 H CA 2.212 58.260 56.048 0.000 0.000 1.297 188 H CB 0.121 29.880 29.762 -0.005 0.000 1.375 188 H HN 0.140 nan 8.280 nan 0.000 0.509 189 K N -0.105 120.369 120.400 0.123 0.000 1.991 189 K HA -0.101 4.218 4.320 -0.003 0.000 0.207 189 K C 2.090 178.717 176.600 0.044 0.000 1.045 189 K CA 1.771 58.100 56.287 0.070 0.000 0.937 189 K CB 0.060 32.593 32.500 0.055 0.000 0.720 189 K HN 0.431 nan 8.250 nan 0.000 0.438 190 T N -3.186 111.390 114.554 0.036 0.000 3.065 190 T HA 0.157 4.506 4.350 -0.003 0.000 0.252 190 T C 1.260 175.970 174.700 0.017 0.000 1.099 190 T CA 0.591 62.708 62.100 0.027 0.000 1.063 190 T CB 0.272 69.160 68.868 0.033 0.000 0.948 190 T HN 0.435 nan 8.240 nan 0.000 0.506 191 G N 1.798 110.601 108.800 0.006 0.000 2.187 191 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.261 191 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.261 191 G C 0.065 174.963 174.900 -0.004 0.000 1.000 191 G CA 0.115 45.210 45.100 -0.009 0.000 0.718 191 G HN 0.648 nan 8.290 nan 0.000 0.519 192 R N -0.447 120.061 120.500 0.013 0.000 2.795 192 R HA 0.664 5.002 4.340 -0.003 0.000 0.275 192 R C 0.514 176.855 176.300 0.068 0.000 0.981 192 R CA -0.089 56.033 56.100 0.038 0.000 0.917 192 R CB 1.406 31.736 30.300 0.051 0.000 1.202 192 R HN 0.377 nan 8.270 nan 0.000 0.469 193 G N 0.541 109.412 108.800 0.119 0.000 2.451 193 G HA2 0.463 4.421 3.960 -0.003 0.000 0.303 193 G HA3 0.463 4.421 3.960 -0.003 0.000 0.303 193 G C -0.625 174.459 174.900 0.308 0.000 1.166 193 G CA -0.233 44.980 45.100 0.187 0.000 0.884 193 G HN 0.330 nan 8.290 nan 0.000 0.514 194 Q N -0.695 119.216 119.800 0.185 0.000 2.496 194 Q HA 0.347 4.685 4.340 -0.003 0.000 0.286 194 Q C -0.779 174.936 176.000 -0.474 0.000 1.103 194 Q CA -0.925 54.892 55.803 0.024 0.000 0.813 194 Q CB 2.844 31.567 28.738 -0.025 0.000 1.444 194 Q HN 0.527 nan 8.270 nan 0.000 0.443 195 K N 1.106 120.916 120.400 -0.982 0.000 2.201 195 K HA 0.437 4.756 4.320 -0.003 0.000 0.278 195 K C -1.168 175.168 176.600 -0.440 0.000 1.027 195 K CA -0.267 55.438 56.287 -0.969 0.000 0.909 195 K CB 0.784 32.483 32.500 -1.334 0.000 1.062 195 K HN 0.345 nan 8.250 nan 0.000 0.465 196 V N 1.925 121.663 119.914 -0.292 0.000 2.604 196 V HA 0.772 4.890 4.120 -0.003 0.000 0.305 196 V C -0.645 175.365 176.094 -0.139 0.000 1.043 196 V CA -1.097 61.102 62.300 -0.168 0.000 0.888 196 V CB 1.340 33.100 31.823 -0.104 0.000 0.995 196 V HN 0.902 nan 8.190 nan 0.000 0.429 197 A N 3.267 126.024 122.820 -0.105 0.000 2.449 197 A HA 0.924 5.243 4.320 -0.003 0.000 0.302 197 A C -1.234 176.315 177.584 -0.058 0.000 1.048 197 A CA -0.664 51.325 52.037 -0.081 0.000 0.708 197 A CB 2.179 21.129 19.000 -0.083 0.000 1.274 197 A HN 0.787 nan 8.150 nan 0.000 0.410 198 V N 1.569 121.452 119.914 -0.052 0.000 2.483 198 V HA 0.652 4.771 4.120 -0.003 0.000 0.297 198 V C 0.475 176.522 176.094 -0.078 0.000 1.027 198 V CA -0.332 61.934 62.300 -0.056 0.000 0.855 198 V CB 1.476 33.282 31.823 -0.027 0.000 0.995 198 V HN 1.320 nan 8.190 nan 0.000 0.424 199 A N 5.059 127.819 122.820 -0.100 0.000 2.331 199 A HA 0.598 4.916 4.320 -0.003 0.000 0.283 199 A C 1.023 178.501 177.584 -0.176 0.000 1.142 199 A CA -0.379 51.577 52.037 -0.134 0.000 0.812 199 A CB 0.590 19.510 19.000 -0.133 0.000 1.074 199 A HN 0.908 nan 8.150 nan 0.000 0.497 200 M N 0.780 120.258 119.600 -0.203 0.000 2.117 200 M HA -0.206 4.272 4.480 -0.003 0.000 0.262 200 M C 2.267 178.423 176.300 -0.239 0.000 1.065 200 M CA 1.989 57.168 55.300 -0.202 0.000 1.114 200 M CB -0.286 32.199 32.600 -0.192 0.000 1.361 200 M HN 0.989 nan 8.290 nan 0.000 0.408 201 Q N 0.763 120.360 119.800 -0.338 0.000 2.077 201 Q HA -0.245 4.094 4.340 -0.003 0.000 0.206 201 Q C 1.199 177.085 176.000 -0.191 0.000 0.989 201 Q CA 2.016 57.639 55.803 -0.300 0.000 0.853 201 Q CB 0.018 28.521 28.738 -0.392 0.000 0.907 201 Q HN 0.456 nan 8.270 nan 0.000 0.418 202 D N -0.235 120.054 120.400 -0.185 0.000 2.149 202 D HA -0.073 4.565 4.640 -0.003 0.000 0.201 202 D C 1.628 177.791 176.300 -0.229 0.000 0.972 202 D CA 1.221 55.127 54.000 -0.156 0.000 0.835 202 D CB -0.231 40.491 40.800 -0.130 0.000 0.966 202 D HN 0.399 nan 8.370 nan 0.000 0.476 203 A N 0.479 123.117 122.820 -0.303 0.000 1.930 203 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 203 A C 2.444 179.858 177.584 -0.282 0.000 1.175 203 A CA 0.946 52.675 52.037 -0.514 0.000 0.627 203 A CB -0.650 18.092 19.000 -0.430 0.000 0.815 203 A HN 0.126 nan 8.150 nan 0.000 0.443 204 V N 0.087 119.902 119.914 -0.165 0.000 2.261 204 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 204 V C 2.490 178.542 176.094 -0.070 0.000 1.047 204 V CA 1.881 64.127 62.300 -0.091 0.000 1.015 204 V CB -0.756 31.018 31.823 -0.081 0.000 0.642 204 V HN 0.604 nan 8.190 nan 0.000 0.446 205 L N 0.383 121.558 121.223 -0.080 0.000 2.079 205 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 205 L C 2.503 179.353 176.870 -0.034 0.000 1.081 205 L CA 2.185 56.998 54.840 -0.045 0.000 0.752 205 L CB -0.637 41.399 42.059 -0.039 0.000 0.896 205 L HN 0.567 nan 8.230 nan 0.000 0.433 206 N N 0.104 118.766 118.700 -0.062 0.000 2.166 206 N HA -0.204 4.535 4.740 -0.003 0.000 0.186 206 N C 1.854 177.379 175.510 0.025 0.000 1.019 206 N CA 1.024 54.064 53.050 -0.018 0.000 0.856 206 N CB 0.052 38.518 38.487 -0.034 0.000 0.993 206 N HN 0.364 nan 8.380 nan 0.000 0.426 207 L N 0.535 121.771 121.223 0.022 0.000 2.313 207 L HA 0.011 4.350 4.340 -0.003 0.000 0.214 207 L C 1.540 178.420 176.870 0.016 0.000 1.119 207 L CA 0.328 55.189 54.840 0.034 0.000 0.809 207 L CB 0.157 42.241 42.059 0.041 0.000 0.933 207 L HN 0.035 nan 8.230 nan 0.000 0.449 208 V N -0.223 119.696 119.914 0.008 0.000 3.577 208 V HA 0.002 4.120 4.120 -0.003 0.000 0.294 208 V C 2.246 178.352 176.094 0.020 0.000 1.317 208 V CA 0.291 62.599 62.300 0.014 0.000 1.169 208 V CB -0.311 31.518 31.823 0.011 0.000 1.011 208 V HN 0.382 nan 8.190 nan 0.000 0.426 209 R N 1.591 122.101 120.500 0.018 0.000 2.103 209 R HA -0.220 4.118 4.340 -0.003 0.000 0.242 209 R C 2.216 178.530 176.300 0.024 0.000 1.142 209 R CA 2.479 58.591 56.100 0.019 0.000 0.960 209 R CB -0.359 29.953 30.300 0.019 0.000 0.858 209 R HN 0.695 nan 8.270 nan 0.000 0.439 210 I N -0.822 119.764 120.570 0.027 0.000 2.454 210 I HA -0.190 3.979 4.170 -0.003 0.000 0.254 210 I C 1.485 177.635 176.117 0.056 0.000 1.156 210 I CA 1.367 62.688 61.300 0.035 0.000 1.433 210 I CB -0.195 37.825 38.000 0.033 0.000 1.082 210 I HN -0.068 nan 8.210 nan 0.000 0.432 211 K N 0.892 121.328 120.400 0.060 0.000 2.243 211 K HA 0.104 4.423 4.320 -0.003 0.000 0.201 211 K C 2.023 178.656 176.600 0.054 0.000 1.051 211 K CA 0.813 57.148 56.287 0.080 0.000 0.970 211 K CB -0.340 32.211 32.500 0.084 0.000 0.755 211 K HN 0.326 nan 8.250 nan 0.000 0.465 212 L N 1.813 123.058 121.223 0.037 0.000 2.156 212 L HA -0.014 4.324 4.340 -0.003 0.000 0.208 212 L C 2.505 179.385 176.870 0.017 0.000 1.095 212 L CA 1.368 56.223 54.840 0.025 0.000 0.770 212 L CB -0.366 41.705 42.059 0.021 0.000 0.914 212 L HN 0.048 nan 8.230 nan 0.000 0.439 213 R N -0.344 120.168 120.500 0.019 0.000 2.094 213 R HA -0.210 4.128 4.340 -0.003 0.000 0.239 213 R C 1.744 178.047 176.300 0.005 0.000 1.137 213 R CA 2.219 58.326 56.100 0.012 0.000 0.943 213 R CB -0.465 29.844 30.300 0.016 0.000 0.850 213 R HN 0.375 nan 8.270 nan 0.000 0.433 214 D N 0.091 120.504 120.400 0.022 0.000 2.144 214 D HA -0.175 4.463 4.640 -0.003 0.000 0.199 214 D C 1.916 178.195 176.300 -0.036 0.000 0.984 214 D CA 1.120 55.118 54.000 -0.003 0.000 0.834 214 D CB -0.287 40.542 40.800 0.049 0.000 0.955 214 D HN 0.267 nan 8.370 nan 0.000 0.465 215 Q N 0.800 120.596 119.800 -0.007 0.000 2.124 215 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 215 Q C 1.912 177.900 176.000 -0.020 0.000 0.977 215 Q CA 1.510 57.308 55.803 -0.008 0.000 0.850 215 Q CB -0.138 28.607 28.738 0.012 0.000 0.901 215 Q HN 0.346 nan 8.270 nan 0.000 0.429 216 Q N -0.718 119.071 119.800 -0.017 0.000 2.123 216 Q HA -0.060 4.278 4.340 -0.003 0.000 0.199 216 Q C 2.173 178.150 176.000 -0.038 0.000 0.966 216 Q CA 1.090 56.880 55.803 -0.021 0.000 0.845 216 Q CB -0.022 28.708 28.738 -0.014 0.000 0.907 216 Q HN 0.317 nan 8.270 nan 0.000 0.439 217 R N 0.239 120.708 120.500 -0.052 0.000 2.081 217 R HA -0.148 4.191 4.340 -0.003 0.000 0.235 217 R C 2.258 178.494 176.300 -0.106 0.000 1.131 217 R CA 1.045 57.099 56.100 -0.076 0.000 0.960 217 R CB -0.360 29.889 30.300 -0.086 0.000 0.856 217 R HN 0.158 nan 8.270 nan 0.000 0.436 218 L N 1.497 122.648 121.223 -0.120 0.000 2.056 218 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 218 L C 1.756 178.584 176.870 -0.071 0.000 1.078 218 L CA 1.835 56.596 54.840 -0.131 0.000 0.749 218 L CB -0.345 41.651 42.059 -0.105 0.000 0.901 218 L HN 0.096 nan 8.230 nan 0.000 0.433 219 E N -0.807 119.367 120.200 -0.044 0.000 2.110 219 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 219 E C 2.268 178.850 176.600 -0.031 0.000 0.988 219 E CA 1.254 57.639 56.400 -0.026 0.000 0.804 219 E CB -0.020 29.670 29.700 -0.016 0.000 0.745 219 E HN 0.464 nan 8.360 nan 0.000 0.458 220 R N -0.667 119.809 120.500 -0.040 0.000 2.153 220 R HA -0.021 4.318 4.340 -0.003 0.000 0.218 220 R C 2.090 178.363 176.300 -0.045 0.000 1.072 220 R CA 1.653 57.731 56.100 -0.037 0.000 0.990 220 R CB 0.201 30.479 30.300 -0.037 0.000 0.889 220 R HN 0.214 nan 8.270 nan 0.000 0.452 221 T N -5.371 109.145 114.554 -0.064 0.000 2.986 221 T HA 0.218 4.567 4.350 -0.003 0.000 0.264 221 T C 1.284 175.934 174.700 -0.082 0.000 0.964 221 T CA 0.395 62.452 62.100 -0.072 0.000 0.895 221 T CB 1.205 70.020 68.868 -0.088 0.000 1.163 221 T HN 0.267 nan 8.240 nan 0.000 0.517 222 G N 1.466 110.215 108.800 -0.085 0.000 2.155 222 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.257 222 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.257 222 G C -0.090 174.728 174.900 -0.136 0.000 0.983 222 G CA 0.534 45.594 45.100 -0.066 0.000 0.676 222 G HN 0.880 nan 8.290 nan 0.000 0.528 223 I N -0.690 119.697 120.570 -0.305 0.000 2.842 223 I HA 0.552 4.721 4.170 -0.003 0.000 0.297 223 I C -1.165 174.491 176.117 -0.768 0.000 1.380 223 I CA -1.272 59.663 61.300 -0.608 0.000 1.018 223 I CB 1.681 39.500 38.000 -0.303 0.000 1.311 223 I HN -0.038 nan 8.210 nan 0.000 0.439 224 L N 7.173 127.599 121.223 -1.327 0.000 2.366 224 L HA 0.499 4.838 4.340 -0.003 0.000 0.266 224 L C 0.913 177.626 176.870 -0.261 0.000 1.010 224 L CA -0.338 54.078 54.840 -0.705 0.000 0.879 224 L CB 1.589 43.138 42.059 -0.850 0.000 1.228 224 L HN 0.776 nan 8.230 nan 0.000 0.439 225 A N 2.043 124.827 122.820 -0.060 0.000 2.067 225 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 225 A C 1.980 179.669 177.584 0.175 0.000 1.158 225 A CA 1.266 53.331 52.037 0.046 0.000 0.661 225 A CB -0.131 18.900 19.000 0.051 0.000 0.801 225 A HN 0.804 nan 8.150 nan 0.000 0.452 226 E N -1.233 119.178 120.200 0.352 0.000 2.478 226 E HA -0.049 4.299 4.350 -0.003 0.000 0.194 226 E C -0.568 176.237 176.600 0.343 0.000 1.045 226 E CA -0.114 56.535 56.400 0.414 0.000 0.868 226 E CB -0.318 29.652 29.700 0.449 0.000 0.885 226 E HN 0.525 nan 8.360 nan 0.000 0.505 227 Y N 1.379 121.806 120.300 0.212 0.000 2.304 227 Y HA 0.204 4.753 4.550 -0.002 0.000 0.327 227 Y C -1.304 174.708 175.900 0.187 0.000 1.209 227 Y CA -2.285 55.975 58.100 0.267 0.000 1.299 227 Y CB 0.944 39.666 38.460 0.437 0.000 1.249 227 Y HN -0.128 nan 8.280 nan 0.000 0.519 228 P HA -0.212 nan 4.420 nan 0.000 0.216 228 P C 0.913 178.207 177.300 -0.009 0.000 1.150 228 P CA 1.701 64.833 63.100 0.053 0.000 0.843 228 P CB 0.302 32.000 31.700 -0.004 0.000 0.787 229 Q N -0.828 118.932 119.800 -0.067 0.000 2.297 229 Q HA -0.067 4.271 4.340 -0.003 0.000 0.208 229 Q C 2.044 178.021 176.000 -0.039 0.000 0.981 229 Q CA 1.651 57.310 55.803 -0.240 0.000 0.876 229 Q CB -0.911 27.476 28.738 -0.585 0.000 0.921 229 Q HN 0.225 nan 8.270 nan 0.000 0.446 230 A N 0.004 122.957 122.820 0.220 0.000 2.208 230 A HA -0.033 4.285 4.320 -0.003 0.000 0.209 230 A C 0.829 178.426 177.584 0.022 0.000 1.161 230 A CA -0.127 52.032 52.037 0.204 0.000 0.782 230 A CB -0.034 19.106 19.000 0.235 0.000 0.816 230 A HN 0.304 nan 8.150 nan 0.000 0.477 231 Q N 1.283 121.066 119.800 -0.028 0.000 2.307 231 Q HA 0.264 4.603 4.340 -0.003 0.000 0.259 231 Q C -2.605 173.349 176.000 -0.076 0.000 0.998 231 Q CA -2.273 53.475 55.803 -0.091 0.000 0.923 231 Q CB 0.649 29.294 28.738 -0.155 0.000 1.196 231 Q HN 0.110 nan 8.270 nan 0.000 0.416 232 P HA -0.046 nan 4.420 nan 0.000 0.263 232 P C -1.104 176.142 177.300 -0.091 0.000 1.195 232 P CA 0.578 63.622 63.100 -0.094 0.000 0.762 232 P CB 0.237 31.890 31.700 -0.079 0.000 0.799 233 N N 0.479 119.074 118.700 -0.176 0.000 2.735 233 N HA -0.276 4.462 4.740 -0.003 0.000 0.248 233 N C 0.037 175.485 175.510 -0.103 0.000 1.083 233 N CA 0.136 53.053 53.050 -0.222 0.000 0.703 233 N CB -1.475 36.996 38.487 -0.026 0.000 1.005 233 N HN 0.420 nan 8.380 nan 0.000 0.550 234 F N 0.294 120.060 119.950 -0.308 0.000 2.419 234 F HA 0.488 5.013 4.527 -0.003 0.000 0.283 234 F C 1.076 176.751 175.800 -0.207 0.000 1.044 234 F CA 0.756 58.656 58.000 -0.167 0.000 1.376 234 F CB 0.015 38.898 39.000 -0.196 0.000 1.131 234 F HN 0.071 nan 8.300 nan 0.000 0.585 235 A N 0.443 122.810 122.820 -0.756 0.000 2.303 235 A HA 0.585 4.903 4.320 -0.003 0.000 0.317 235 A C -1.572 175.538 177.584 -0.790 0.000 1.149 235 A CA -0.165 51.340 52.037 -0.888 0.000 0.822 235 A CB -0.054 18.252 19.000 -1.156 0.000 1.131 235 A HN 0.271 nan 8.150 nan 0.000 0.493 236 F N 0.407 120.268 119.950 -0.149 0.000 2.588 236 F HA 0.375 4.900 4.527 -0.003 0.000 0.310 236 F C 0.079 175.957 175.800 0.130 0.000 1.082 236 F CA -0.804 57.188 58.000 -0.014 0.000 0.929 236 F CB 1.968 40.964 39.000 -0.007 0.000 1.254 236 F HN 0.746 nan 8.300 nan 0.000 0.455 237 D N 0.536 121.088 120.400 0.253 0.000 2.414 237 D HA 0.222 4.860 4.640 -0.003 0.000 0.259 237 D C 1.088 177.497 176.300 0.182 0.000 1.269 237 D CA -0.436 53.690 54.000 0.210 0.000 1.028 237 D CB 0.558 41.432 40.800 0.124 0.000 1.093 237 D HN 0.492 nan 8.370 nan 0.000 0.545 238 R N -0.834 119.740 120.500 0.125 0.000 2.117 238 R HA -0.095 4.243 4.340 -0.003 0.000 0.243 238 R C -0.118 176.220 176.300 0.064 0.000 1.143 238 R CA 1.278 57.426 56.100 0.079 0.000 0.968 238 R CB -0.324 30.009 30.300 0.055 0.000 0.863 238 R HN 0.532 nan 8.270 nan 0.000 0.444 239 D N 1.005 121.448 120.400 0.072 0.000 2.468 239 D HA 0.073 4.712 4.640 -0.003 0.000 0.218 239 D C -0.116 176.231 176.300 0.079 0.000 1.155 239 D CA 0.072 54.107 54.000 0.058 0.000 0.924 239 D CB 0.828 41.660 40.800 0.052 0.000 1.029 239 D HN 0.214 nan 8.370 nan 0.000 0.515 240 G N 3.126 111.957 108.800 0.051 0.000 2.908 240 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.321 240 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.321 240 G C -0.026 174.962 174.900 0.147 0.000 0.284 240 G CA 0.527 45.650 45.100 0.038 0.000 1.221 240 G HN 0.575 nan 8.290 nan 0.000 0.228 241 N N 2.244 121.132 118.700 0.312 0.000 2.516 241 N HA 0.296 5.034 4.740 -0.003 0.000 0.268 241 N C -3.099 172.528 175.510 0.195 0.000 1.096 241 N CA -1.490 51.705 53.050 0.241 0.000 0.954 241 N CB 2.567 41.121 38.487 0.112 0.000 1.676 241 N HN 0.041 nan 8.380 nan 0.000 0.490 242 P HA 0.009 nan 4.420 nan 0.000 0.265 242 P C -0.781 176.363 177.300 -0.261 0.000 1.187 242 P CA 0.455 63.390 63.100 -0.275 0.000 0.766 242 P CB 0.657 32.250 31.700 -0.179 0.000 0.820 243 L N 2.513 123.497 121.223 -0.399 0.000 2.325 243 L HA 0.573 4.912 4.340 -0.003 0.000 0.278 243 L C 0.635 177.331 176.870 -0.290 0.000 1.023 243 L CA -0.173 54.490 54.840 -0.295 0.000 0.811 243 L CB 1.724 43.584 42.059 -0.331 0.000 1.249 243 L HN 0.511 nan 8.230 nan 0.000 0.431 244 S N 0.851 116.410 115.700 -0.235 0.000 2.705 244 S HA 0.450 4.919 4.470 -0.003 0.000 0.280 244 S C -0.019 174.445 174.600 -0.226 0.000 1.174 244 S CA -0.651 57.436 58.200 -0.187 0.000 0.823 244 S CB 0.991 64.140 63.200 -0.085 0.000 1.162 244 S HN 0.385 nan 8.310 nan 0.000 0.487 245 F N 1.403 121.314 119.950 -0.066 0.000 2.811 245 F HA 0.155 4.681 4.527 -0.003 0.000 0.301 245 F C 1.984 177.756 175.800 -0.047 0.000 1.151 245 F CA 0.265 58.230 58.000 -0.058 0.000 1.412 245 F CB -0.163 38.797 39.000 -0.067 0.000 1.113 245 F HN 0.628 nan 8.300 nan 0.000 0.579 246 D N 0.562 121.008 120.400 0.076 0.000 2.133 246 D HA -0.239 4.399 4.640 -0.003 0.000 0.192 246 D C 0.760 177.080 176.300 0.033 0.000 1.001 246 D CA 1.566 55.591 54.000 0.042 0.000 0.844 246 D CB -0.301 40.504 40.800 0.008 0.000 0.944 246 D HN 0.398 nan 8.370 nan 0.000 0.447 247 N N -0.477 118.229 118.700 0.009 0.000 2.328 247 N HA 0.233 4.972 4.740 -0.003 0.000 0.247 247 N C -0.547 174.967 175.510 0.007 0.000 1.165 247 N CA -0.153 52.901 53.050 0.007 0.000 0.873 247 N CB 1.147 39.631 38.487 -0.004 0.000 1.125 247 N HN 0.071 nan 8.380 nan 0.000 0.513 248 I N 0.944 121.530 120.570 0.026 0.000 2.330 248 I HA 0.151 4.319 4.170 -0.003 0.000 0.289 248 I C 0.918 177.095 176.117 0.100 0.000 1.001 248 I CA -0.253 61.070 61.300 0.037 0.000 1.193 248 I CB 1.422 39.393 38.000 -0.049 0.000 1.345 248 I HN 0.156 nan 8.210 nan 0.000 0.461 249 T N -0.207 114.385 114.554 0.063 0.000 3.010 249 T HA 0.135 4.484 4.350 -0.003 0.000 0.257 249 T C 0.565 175.294 174.700 0.049 0.000 1.020 249 T CA -0.253 61.879 62.100 0.054 0.000 0.938 249 T CB 0.393 69.281 68.868 0.035 0.000 1.049 249 T HN 0.401 nan 8.240 nan 0.000 0.522 250 S N 0.813 116.547 115.700 0.056 0.000 2.526 250 S HA 0.584 5.053 4.470 -0.003 0.000 0.293 250 S C -0.339 174.303 174.600 0.070 0.000 1.092 250 S CA -0.615 57.617 58.200 0.054 0.000 0.980 250 S CB 1.587 64.817 63.200 0.049 0.000 1.048 250 S HN 0.231 nan 8.310 nan 0.000 0.483 251 V N 6.850 126.802 119.914 0.063 0.000 2.583 251 V HA 0.132 4.251 4.120 -0.003 0.000 0.302 251 V C -1.502 174.667 176.094 0.126 0.000 1.033 251 V CA -0.315 62.029 62.300 0.073 0.000 1.194 251 V CB -0.501 31.371 31.823 0.082 0.000 0.879 251 V HN 0.728 nan 8.190 nan 0.000 0.482 252 P HA 0.376 nan 4.420 nan 0.000 0.281 252 P C -0.596 176.896 177.300 0.320 0.000 1.281 252 P CA -0.993 62.227 63.100 0.200 0.000 0.811 252 P CB 1.042 32.820 31.700 0.131 0.000 1.154 253 R N -0.647 120.009 120.500 0.261 0.000 2.491 253 R HA 0.421 4.760 4.340 -0.003 0.000 0.283 253 R C 1.150 177.661 176.300 0.351 0.000 1.072 253 R CA 0.125 56.359 56.100 0.223 0.000 1.048 253 R CB 0.116 30.491 30.300 0.125 0.000 0.983 253 R HN 0.661 nan 8.270 nan 0.000 0.450 254 G N 1.456 110.384 108.800 0.213 0.000 3.993 254 G HA2 0.312 4.270 3.960 -0.003 0.000 0.294 254 G HA3 0.312 4.270 3.960 -0.003 0.000 0.294 254 G C 0.801 175.807 174.900 0.177 0.000 1.043 254 G CA 0.168 45.435 45.100 0.278 0.000 0.839 254 G HN 0.920 nan 8.290 nan 0.000 0.516 255 G N 1.664 110.241 108.800 -0.371 0.000 2.685 255 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.329 255 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.329 255 G C 0.767 175.134 174.900 -0.889 0.000 1.271 255 G CA 0.541 44.766 45.100 -1.459 0.000 1.003 255 G HN 0.399 nan 8.290 nan 0.000 0.549 256 N N 2.427 120.467 118.700 -1.099 0.000 2.320 256 N HA 0.505 5.243 4.740 -0.003 0.000 0.237 256 N C 0.849 176.023 175.510 -0.560 0.000 1.129 256 N CA 0.718 53.199 53.050 -0.949 0.000 0.854 256 N CB 0.271 38.056 38.487 -1.170 0.000 1.083 256 N HN 0.883 nan 8.380 nan 0.000 0.504 257 A N -0.463 122.288 122.820 -0.115 0.000 2.386 257 A HA 0.437 4.755 4.320 -0.003 0.000 0.246 257 A C 1.635 179.285 177.584 0.110 0.000 1.089 257 A CA 0.292 52.455 52.037 0.210 0.000 0.790 257 A CB -0.030 19.055 19.000 0.141 0.000 1.042 257 A HN 0.281 nan 8.150 nan 0.000 0.497 258 G N -0.505 108.402 108.800 0.179 0.000 2.471 258 G HA2 0.336 4.294 3.960 -0.003 0.000 0.219 258 G HA3 0.336 4.294 3.960 -0.003 0.000 0.219 258 G C 1.343 176.255 174.900 0.021 0.000 1.125 258 G CA 1.142 46.341 45.100 0.164 0.000 0.775 258 G HN 2.237 nan 8.290 nan 0.000 0.548 259 G N -0.261 108.520 108.800 -0.030 0.000 2.596 259 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.304 259 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.304 259 G C 1.337 176.239 174.900 0.004 0.000 1.189 259 G CA 0.729 45.809 45.100 -0.033 0.000 0.986 259 G HN 1.228 nan 8.290 nan 0.000 0.548 260 G N 1.217 110.013 108.800 -0.007 0.000 2.939 260 G HA2 0.538 4.497 3.960 -0.003 0.000 0.210 260 G HA3 0.538 4.497 3.960 -0.003 0.000 0.210 260 G C 0.966 175.861 174.900 -0.008 0.000 1.160 260 G CA 1.177 46.275 45.100 -0.003 0.000 0.770 260 G HN 1.488 nan 8.290 nan 0.000 0.543 261 G N -0.582 108.213 108.800 -0.008 0.000 2.599 261 G HA2 0.416 4.374 3.960 -0.003 0.000 0.264 261 G HA3 0.416 4.374 3.960 -0.003 0.000 0.264 261 G C 0.067 174.992 174.900 0.042 0.000 1.200 261 G CA -0.452 44.655 45.100 0.012 0.000 0.896 261 G HN 0.122 nan 8.290 nan 0.000 0.536 262 Q N -0.119 119.715 119.800 0.057 0.000 2.474 262 Q HA 0.088 4.426 4.340 -0.003 0.000 0.256 262 Q C -1.994 174.109 176.000 0.171 0.000 1.048 262 Q CA -0.921 54.927 55.803 0.075 0.000 0.922 262 Q CB 0.203 28.986 28.738 0.076 0.000 1.288 262 Q HN 0.215 nan 8.270 nan 0.000 0.484 263 P HA -0.012 nan 4.420 nan 0.000 0.263 263 P C -0.467 177.111 177.300 0.464 0.000 1.175 263 P CA 0.596 63.904 63.100 0.346 0.000 0.761 263 P CB 0.335 32.268 31.700 0.389 0.000 0.794 264 G N 1.388 110.474 108.800 0.476 0.000 2.721 264 G HA2 0.599 4.557 3.960 -0.003 0.000 0.296 264 G HA3 0.599 4.557 3.960 -0.003 0.000 0.296 264 G C -2.380 172.309 174.900 -0.351 0.000 1.383 264 G CA -0.464 44.784 45.100 0.247 0.000 0.788 264 G HN 0.510 nan 8.290 nan 0.000 0.500 265 W N -0.390 120.087 121.300 -1.373 0.000 3.005 265 W HA 0.565 5.223 4.660 -0.003 0.000 0.343 265 W C -1.633 174.325 176.519 -0.935 0.000 1.243 265 W CA -0.871 55.776 57.345 -1.163 0.000 1.186 265 W CB 2.252 30.820 29.460 -1.485 0.000 1.453 265 W HN 0.548 nan 8.180 nan 0.000 0.575 266 M N 3.732 122.889 119.600 -0.739 0.000 2.063 266 M HA 0.424 4.902 4.480 -0.003 0.000 0.348 266 M C -1.404 174.951 176.300 0.092 0.000 1.180 266 M CA 0.139 55.287 55.300 -0.253 0.000 1.059 266 M CB 0.124 32.547 32.600 -0.296 0.000 1.544 266 M HN 0.166 nan 8.290 nan 0.000 0.447 267 L N 5.200 126.558 121.223 0.225 0.000 2.322 267 L HA 0.522 4.860 4.340 -0.003 0.000 0.281 267 L C 0.060 177.063 176.870 0.221 0.000 1.014 267 L CA -1.019 53.986 54.840 0.274 0.000 0.815 267 L CB 1.464 43.714 42.059 0.318 0.000 1.247 267 L HN 0.591 nan 8.230 nan 0.000 0.421 268 K N 1.544 121.934 120.400 -0.018 0.000 2.436 268 K HA 0.287 4.606 4.320 -0.003 0.000 0.275 268 K C -0.641 175.902 176.600 -0.095 0.000 0.999 268 K CA -0.285 55.746 56.287 -0.426 0.000 0.980 268 K CB 0.735 32.783 32.500 -0.752 0.000 0.919 268 K HN 0.558 nan 8.250 nan 0.000 0.484 269 C N 1.217 120.450 119.300 -0.111 0.000 2.871 269 C HA 0.313 4.771 4.460 -0.003 0.000 0.351 269 C C -0.012 175.055 174.990 0.129 0.000 1.338 269 C CA -1.046 58.007 59.018 0.059 0.000 1.686 269 C CB 1.331 29.067 27.740 -0.006 0.000 2.135 269 C HN 0.828 nan 8.230 nan 0.000 0.476 270 K N 0.491 120.962 120.400 0.118 0.000 2.491 270 K HA 0.344 4.663 4.320 -0.003 0.000 0.279 270 K C 0.913 177.546 176.600 0.055 0.000 1.026 270 K CA 1.526 57.871 56.287 0.097 0.000 1.070 270 K CB -0.388 32.154 32.500 0.069 0.000 0.887 270 K HN 1.237 nan 8.250 nan 0.000 0.481 271 G N 4.651 113.451 108.800 -0.000 0.000 2.144 271 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 271 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 271 G C 0.476 175.345 174.900 -0.052 0.000 0.988 271 G CA 0.258 45.327 45.100 -0.051 0.000 0.659 271 G HN 0.914 nan 8.290 nan 0.000 0.522 272 W N 0.564 121.809 121.300 -0.093 0.000 2.465 272 W HA 0.130 4.793 4.660 0.006 0.000 0.268 272 W C 1.084 177.591 176.519 -0.020 0.000 1.242 272 W CA 1.268 58.533 57.345 -0.133 0.000 1.248 272 W CB -0.373 28.894 29.460 -0.322 0.000 1.118 272 W HN 0.388 nan 8.180 nan 0.000 0.587 273 E N 1.203 121.044 120.200 -0.599 0.000 2.107 273 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 273 E C 2.381 178.888 176.600 -0.156 0.000 0.982 273 E CA 2.708 58.819 56.400 -0.481 0.000 0.809 273 E CB -0.530 28.746 29.700 -0.707 0.000 0.756 273 E HN 0.296 nan 8.360 nan 0.000 0.459 274 T N -2.107 112.367 114.554 -0.134 0.000 3.057 274 T HA 0.015 4.363 4.350 -0.003 0.000 0.254 274 T C 0.463 175.171 174.700 0.014 0.000 1.094 274 T CA 0.120 62.189 62.100 -0.051 0.000 1.088 274 T CB 0.293 69.125 68.868 -0.061 0.000 0.934 274 T HN -0.131 nan 8.240 nan 0.000 0.497 275 D N 0.526 120.955 120.400 0.050 0.000 2.505 275 D HA 0.587 5.225 4.640 -0.003 0.000 0.250 275 D C 0.885 177.292 176.300 0.178 0.000 1.164 275 D CA -0.387 53.669 54.000 0.095 0.000 0.870 275 D CB 1.832 42.680 40.800 0.079 0.000 1.160 275 D HN 0.107 nan 8.370 nan 0.000 0.549 276 A N 3.360 126.285 122.820 0.174 0.000 2.070 276 A HA -0.124 4.194 4.320 -0.003 0.000 0.220 276 A C 1.021 178.779 177.584 0.291 0.000 1.159 276 A CA 1.129 53.300 52.037 0.224 0.000 0.656 276 A CB 0.145 19.222 19.000 0.128 0.000 0.800 276 A HN 0.472 nan 8.150 nan 0.000 0.453 277 D N -0.425 120.120 120.400 0.243 0.000 2.424 277 D HA 0.154 4.792 4.640 -0.003 0.000 0.220 277 D C -0.293 176.176 176.300 0.281 0.000 1.150 277 D CA 0.130 54.276 54.000 0.242 0.000 0.831 277 D CB 0.334 41.209 40.800 0.124 0.000 0.981 277 D HN 0.128 nan 8.370 nan 0.000 0.500 278 S N 1.025 116.891 115.700 0.277 0.000 3.869 278 S HA 0.251 4.719 4.470 -0.003 0.000 0.241 278 S C -0.638 173.896 174.600 -0.111 0.000 1.363 278 S CA -0.234 58.008 58.200 0.070 0.000 0.894 278 S CB -0.367 62.850 63.200 0.028 0.000 1.519 278 S HN 0.134 nan 8.310 nan 0.000 0.470 279 Y N -0.389 119.919 120.300 0.014 0.000 2.597 279 Y HA 0.532 5.080 4.550 -0.004 0.000 0.340 279 Y C -0.146 175.744 175.900 -0.017 0.000 1.097 279 Y CA -1.315 56.798 58.100 0.021 0.000 1.037 279 Y CB 1.390 39.865 38.460 0.025 0.000 1.305 279 Y HN 0.215 nan 8.280 nan 0.000 0.463 280 V N -1.247 118.772 119.914 0.175 0.000 2.960 280 V HA 0.594 4.712 4.120 -0.003 0.000 0.315 280 V C -1.573 174.649 176.094 0.214 0.000 1.087 280 V CA -1.204 61.173 62.300 0.129 0.000 0.982 280 V CB 2.068 33.903 31.823 0.019 0.000 1.039 280 V HN 0.726 nan 8.190 nan 0.000 0.437 281 Y N 2.634 122.992 120.300 0.097 0.000 2.323 281 Y HA 0.684 5.232 4.550 -0.004 0.000 0.331 281 Y C -0.892 175.133 175.900 0.208 0.000 1.092 281 Y CA -0.750 57.412 58.100 0.104 0.000 1.150 281 Y CB 1.687 40.154 38.460 0.012 0.000 1.200 281 Y HN 0.763 nan 8.280 nan 0.000 0.472 282 F N 4.403 124.208 119.950 -0.242 0.000 2.507 282 F HA 0.425 4.951 4.527 -0.003 0.000 0.328 282 F C -0.751 175.104 175.800 0.092 0.000 1.136 282 F CA -0.515 57.516 58.000 0.051 0.000 0.930 282 F CB 1.323 40.449 39.000 0.211 0.000 1.166 282 F HN 0.355 nan 8.300 nan 0.000 0.436 283 T N 7.520 122.004 114.554 -0.116 0.000 2.744 283 T HA 0.453 4.801 4.350 -0.003 0.000 0.291 283 T C 0.241 174.993 174.700 0.087 0.000 0.957 283 T CA -0.278 61.888 62.100 0.110 0.000 1.002 283 T CB 0.525 69.450 68.868 0.095 0.000 0.919 283 T HN 0.392 nan 8.240 nan 0.000 0.468 284 I N 3.509 124.297 120.570 0.362 0.000 2.241 284 I HA 0.329 4.498 4.170 -0.003 0.000 0.294 284 I C 0.863 177.134 176.117 0.256 0.000 1.145 284 I CA -0.589 60.924 61.300 0.356 0.000 1.261 284 I CB 0.087 38.315 38.000 0.381 0.000 1.475 284 I HN 0.605 nan 8.210 nan 0.000 0.533 285 A N 4.091 127.023 122.820 0.186 0.000 2.409 285 A HA 0.566 4.884 4.320 -0.003 0.000 0.262 285 A C 1.432 179.118 177.584 0.170 0.000 1.113 285 A CA 0.143 52.264 52.037 0.139 0.000 0.790 285 A CB 0.790 19.845 19.000 0.091 0.000 1.046 285 A HN 0.815 nan 8.150 nan 0.000 0.496 286 A N 3.071 125.964 122.820 0.121 0.000 1.892 286 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 286 A C 1.880 179.549 177.584 0.142 0.000 1.188 286 A CA 2.294 54.401 52.037 0.117 0.000 0.631 286 A CB -1.089 17.942 19.000 0.052 0.000 0.822 286 A HN 0.978 nan 8.150 nan 0.000 0.447 287 N N -0.948 117.813 118.700 0.102 0.000 2.165 287 N HA -0.205 4.533 4.740 -0.003 0.000 0.198 287 N C 1.017 176.605 175.510 0.130 0.000 0.999 287 N CA 2.276 55.385 53.050 0.097 0.000 0.893 287 N CB -0.226 38.302 38.487 0.069 0.000 1.025 287 N HN 0.599 nan 8.380 nan 0.000 0.456 288 M N -1.624 118.075 119.600 0.166 0.000 2.785 288 M HA 0.117 4.596 4.480 -0.003 0.000 0.374 288 M C 0.319 176.750 176.300 0.219 0.000 1.221 288 M CA -0.328 55.067 55.300 0.159 0.000 0.912 288 M CB 0.273 32.940 32.600 0.112 0.000 1.355 288 M HN 0.258 nan 8.290 nan 0.000 0.513 289 W N 3.291 124.636 121.300 0.075 0.000 2.388 289 W HA -0.019 4.639 4.660 -0.003 0.000 0.294 289 W C -1.386 175.190 176.519 0.094 0.000 1.212 289 W CA 1.663 59.062 57.345 0.089 0.000 1.271 289 W CB -0.731 28.780 29.460 0.084 0.000 1.126 289 W HN 0.201 nan 8.180 nan 0.000 0.535 290 P HA -0.185 nan 4.420 nan 0.000 0.216 290 P C 1.252 178.494 177.300 -0.096 0.000 1.153 290 P CA 2.110 65.158 63.100 -0.087 0.000 0.848 290 P CB -0.231 31.493 31.700 0.041 0.000 0.787 291 Q N -0.869 118.926 119.800 -0.008 0.000 2.170 291 Q HA -0.095 4.243 4.340 -0.003 0.000 0.203 291 Q C 2.078 178.011 176.000 -0.111 0.000 0.976 291 Q CA 1.162 56.995 55.803 0.050 0.000 0.858 291 Q CB -0.708 28.107 28.738 0.128 0.000 0.907 291 Q HN 0.283 nan 8.270 nan 0.000 0.433 292 I N -0.894 119.564 120.570 -0.186 0.000 2.333 292 I HA -0.262 3.907 4.170 -0.003 0.000 0.246 292 I C 1.837 177.716 176.117 -0.397 0.000 1.106 292 I CA 0.483 61.633 61.300 -0.250 0.000 1.411 292 I CB -0.148 37.765 38.000 -0.146 0.000 1.082 292 I HN 0.272 nan 8.210 nan 0.000 0.420 293 C N 0.690 119.672 119.300 -0.530 0.000 2.419 293 C HA -0.156 4.303 4.460 -0.003 0.000 0.281 293 C C 2.350 177.159 174.990 -0.302 0.000 1.336 293 C CA 0.676 59.418 59.018 -0.459 0.000 1.770 293 C CB -1.068 26.393 27.740 -0.466 0.000 1.929 293 C HN 0.518 nan 8.230 nan 0.000 0.509 294 D N 0.426 120.681 120.400 -0.242 0.000 2.123 294 D HA -0.121 4.517 4.640 -0.003 0.000 0.200 294 D C 2.090 178.277 176.300 -0.188 0.000 0.976 294 D CA 1.218 55.142 54.000 -0.127 0.000 0.831 294 D CB -0.471 40.370 40.800 0.068 0.000 0.974 294 D HN 0.596 nan 8.370 nan 0.000 0.469 295 M N 0.087 119.380 119.600 -0.512 0.000 2.349 295 M HA -0.076 4.403 4.480 -0.003 0.000 0.266 295 M C 1.142 177.331 176.300 -0.185 0.000 1.076 295 M CA 1.035 56.041 55.300 -0.490 0.000 1.126 295 M CB 0.198 32.173 32.600 -1.041 0.000 1.392 295 M HN -0.185 nan 8.290 nan 0.000 0.440 296 I N 1.771 122.213 120.570 -0.213 0.000 3.001 296 I HA -0.140 4.028 4.170 -0.003 0.000 0.268 296 I C 0.170 176.263 176.117 -0.040 0.000 1.267 296 I CA 0.867 62.099 61.300 -0.113 0.000 1.472 296 I CB -1.509 36.405 38.000 -0.143 0.000 1.089 296 I HN 0.455 nan 8.210 nan 0.000 0.468 297 D N 0.530 120.891 120.400 -0.066 0.000 3.090 297 D HA -0.211 4.428 4.640 -0.003 0.000 0.215 297 D C 0.454 176.647 176.300 -0.178 0.000 1.140 297 D CA 0.532 54.500 54.000 -0.053 0.000 0.937 297 D CB -1.563 39.254 40.800 0.029 0.000 1.108 297 D HN 0.398 nan 8.370 nan 0.000 0.420 298 K N 0.539 120.738 120.400 -0.335 0.000 2.592 298 K HA 0.230 4.549 4.320 -0.003 0.000 0.212 298 K C -1.985 174.308 176.600 -0.512 0.000 1.013 298 K CA -1.337 54.595 56.287 -0.592 0.000 1.034 298 K CB 2.153 33.937 32.500 -1.194 0.000 1.292 298 K HN -0.105 nan 8.250 nan 0.000 0.521 299 P HA 0.026 nan 4.420 nan 0.000 0.249 299 P C 0.047 177.247 177.300 -0.166 0.000 1.229 299 P CA 0.382 63.358 63.100 -0.206 0.000 0.788 299 P CB 0.500 32.123 31.700 -0.127 0.000 1.072 300 E N -0.848 119.197 120.200 -0.258 0.000 2.204 300 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 300 E C 1.190 177.797 176.600 0.011 0.000 0.989 300 E CA 0.991 57.296 56.400 -0.157 0.000 0.824 300 E CB -0.657 28.904 29.700 -0.231 0.000 0.756 300 E HN 0.297 nan 8.360 nan 0.000 0.477 301 W N 1.529 122.732 121.300 -0.161 0.000 2.800 301 W HA 0.143 4.801 4.660 -0.003 0.000 0.249 301 W C 1.334 177.966 176.519 0.188 0.000 1.294 301 W CA -0.085 57.230 57.345 -0.051 0.000 1.402 301 W CB -0.329 29.140 29.460 0.015 0.000 1.126 301 W HN 0.092 nan 8.180 nan 0.000 0.652 302 K N 0.184 120.739 120.400 0.259 0.000 2.032 302 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 302 K C 1.184 177.926 176.600 0.238 0.000 1.048 302 K CA 1.787 58.210 56.287 0.227 0.000 0.927 302 K CB -0.138 32.414 32.500 0.086 0.000 0.712 302 K HN 0.054 nan 8.250 nan 0.000 0.441 303 D N 0.265 120.766 120.400 0.168 0.000 2.338 303 D HA -0.052 4.587 4.640 -0.003 0.000 0.208 303 D C 0.291 176.667 176.300 0.127 0.000 0.997 303 D CA 0.271 54.345 54.000 0.125 0.000 0.880 303 D CB -0.133 40.714 40.800 0.078 0.000 0.980 303 D HN 0.064 nan 8.370 nan 0.000 0.509 304 D N 2.143 122.636 120.400 0.155 0.000 2.451 304 D HA -0.033 4.606 4.640 -0.003 0.000 0.254 304 D C -1.434 174.952 176.300 0.143 0.000 1.204 304 D CA -1.084 53.007 54.000 0.151 0.000 0.896 304 D CB 1.692 42.600 40.800 0.181 0.000 1.136 304 D HN 0.037 nan 8.370 nan 0.000 0.499 305 P HA 0.015 nan 4.420 nan 0.000 0.241 305 P C 0.650 177.923 177.300 -0.046 0.000 1.191 305 P CA 0.255 63.365 63.100 0.016 0.000 0.771 305 P CB 0.307 32.009 31.700 0.004 0.000 0.929 306 A N -1.709 121.099 122.820 -0.020 0.000 2.169 306 A HA -0.015 4.304 4.320 -0.003 0.000 0.212 306 A C 1.320 178.687 177.584 -0.362 0.000 1.153 306 A CA 0.780 52.722 52.037 -0.159 0.000 0.756 306 A CB -0.924 18.009 19.000 -0.110 0.000 0.813 306 A HN 0.117 nan 8.150 nan 0.000 0.471 307 Y N -0.845 119.287 120.300 -0.280 0.000 2.430 307 Y HA 0.097 4.645 4.550 -0.003 0.000 0.254 307 Y C 1.738 177.308 175.900 -0.549 0.000 1.088 307 Y CA 0.342 58.197 58.100 -0.409 0.000 1.267 307 Y CB 0.457 38.727 38.460 -0.318 0.000 1.204 307 Y HN 0.522 nan 8.280 nan 0.000 0.515 308 N N -0.444 118.122 118.700 -0.224 0.000 2.205 308 N HA 0.069 4.807 4.740 -0.003 0.000 0.201 308 N C -0.387 174.928 175.510 -0.325 0.000 1.128 308 N CA 0.279 53.136 53.050 -0.322 0.000 0.867 308 N CB 0.113 38.708 38.487 0.180 0.000 0.996 308 N HN -0.049 nan 8.380 nan 0.000 0.503 309 T N -0.204 114.162 114.554 -0.314 0.000 2.942 309 T HA 0.287 4.636 4.350 -0.003 0.000 0.289 309 T C 0.446 174.994 174.700 -0.253 0.000 1.044 309 T CA -0.712 61.266 62.100 -0.204 0.000 1.023 309 T CB 1.328 70.126 68.868 -0.116 0.000 1.123 309 T HN 0.010 nan 8.240 nan 0.000 0.512 310 F N 1.227 121.034 119.950 -0.237 0.000 2.134 310 F HA -0.043 4.482 4.527 -0.003 0.000 0.299 310 F C 2.291 177.967 175.800 -0.207 0.000 1.097 310 F CA 1.678 59.548 58.000 -0.218 0.000 1.264 310 F CB -0.029 38.892 39.000 -0.131 0.000 1.001 310 F HN 0.776 nan 8.300 nan 0.000 0.479 311 E N -0.312 119.761 120.200 -0.213 0.000 2.150 311 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 311 E C 2.378 178.774 176.600 -0.341 0.000 0.985 311 E CA 1.108 57.345 56.400 -0.272 0.000 0.814 311 E CB -0.620 29.025 29.700 -0.092 0.000 0.752 311 E HN 0.492 nan 8.360 nan 0.000 0.466 312 G N -0.106 108.495 108.800 -0.332 0.000 2.511 312 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.217 312 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.217 312 G C 1.653 176.259 174.900 -0.491 0.000 1.133 312 G CA 0.171 45.058 45.100 -0.355 0.000 0.792 312 G HN 0.101 nan 8.290 nan 0.000 0.539 313 R N -0.098 120.050 120.500 -0.587 0.000 2.276 313 R HA 0.112 4.451 4.340 -0.003 0.000 0.196 313 R C 2.667 178.606 176.300 -0.602 0.000 0.961 313 R CA 0.659 56.361 56.100 -0.663 0.000 1.024 313 R CB 0.043 29.929 30.300 -0.690 0.000 0.940 313 R HN 0.341 nan 8.270 nan 0.000 0.480 314 V N -0.198 119.357 119.914 -0.598 0.000 2.515 314 V HA -0.158 3.961 4.120 -0.003 0.000 0.250 314 V C 1.602 177.482 176.094 -0.356 0.000 1.058 314 V CA 2.047 64.052 62.300 -0.492 0.000 1.064 314 V CB -0.426 31.113 31.823 -0.474 0.000 0.675 314 V HN 0.323 nan 8.190 nan 0.000 0.461 315 D N 1.835 122.029 120.400 -0.343 0.000 2.363 315 D HA -0.100 4.538 4.640 -0.003 0.000 0.226 315 D C 1.003 177.128 176.300 -0.291 0.000 1.020 315 D CA 1.004 54.841 54.000 -0.272 0.000 0.892 315 D CB -0.054 40.603 40.800 -0.239 0.000 0.900 315 D HN 0.804 nan 8.370 nan 0.000 0.531 316 K N -0.569 119.606 120.400 -0.376 0.000 3.199 316 K HA 0.248 4.567 4.320 -0.003 0.000 0.181 316 K C 1.008 177.339 176.600 -0.448 0.000 1.067 316 K CA -0.391 55.668 56.287 -0.381 0.000 1.021 316 K CB -0.671 31.599 32.500 -0.384 0.000 0.688 316 K HN -0.083 nan 8.250 nan 0.000 0.415 317 L N 0.350 121.302 121.223 -0.452 0.000 2.042 317 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 317 L C 1.312 177.902 176.870 -0.466 0.000 1.076 317 L CA 1.435 55.993 54.840 -0.471 0.000 0.749 317 L CB -0.159 41.702 42.059 -0.329 0.000 0.893 317 L HN 0.482 nan 8.230 nan 0.000 0.432 318 M N -1.197 118.106 119.600 -0.495 0.000 2.394 318 M HA -0.124 4.354 4.480 -0.003 0.000 0.264 318 M C 1.661 177.782 176.300 -0.298 0.000 1.073 318 M CA 1.098 56.077 55.300 -0.536 0.000 1.111 318 M CB -1.159 30.700 32.600 -1.234 0.000 1.401 318 M HN 0.191 nan 8.290 nan 0.000 0.448 319 D N 0.692 120.935 120.400 -0.261 0.000 2.117 319 D HA -0.040 4.599 4.640 -0.003 0.000 0.198 319 D C 2.182 178.438 176.300 -0.073 0.000 0.982 319 D CA 1.098 55.024 54.000 -0.124 0.000 0.828 319 D CB -0.088 40.636 40.800 -0.127 0.000 0.967 319 D HN 0.355 nan 8.370 nan 0.000 0.464 320 I N 0.045 120.489 120.570 -0.209 0.000 2.315 320 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 320 I C 2.140 178.195 176.117 -0.103 0.000 1.117 320 I CA 0.816 62.015 61.300 -0.168 0.000 1.404 320 I CB -0.189 37.588 38.000 -0.373 0.000 1.071 320 I HN -0.100 nan 8.210 nan 0.000 0.419 321 F N -0.027 119.863 119.950 -0.100 0.000 2.186 321 F HA -0.193 4.333 4.527 -0.002 0.000 0.299 321 F C 2.768 178.500 175.800 -0.114 0.000 1.090 321 F CA 0.904 58.828 58.000 -0.126 0.000 1.307 321 F CB -0.243 38.633 39.000 -0.208 0.000 1.019 321 F HN -0.064 nan 8.300 nan 0.000 0.489 322 S N -0.136 115.616 115.700 0.086 0.000 2.382 322 S HA -0.190 4.278 4.470 -0.003 0.000 0.228 322 S C 1.766 176.389 174.600 0.040 0.000 1.027 322 S CA 1.008 59.241 58.200 0.055 0.000 0.991 322 S CB -0.446 62.791 63.200 0.063 0.000 0.823 322 S HN 0.352 nan 8.310 nan 0.000 0.469 323 F N 1.878 121.808 119.950 -0.034 0.000 2.128 323 F HA 0.033 4.559 4.527 -0.001 0.000 0.295 323 F C 1.804 177.507 175.800 -0.163 0.000 1.100 323 F CA 1.137 59.117 58.000 -0.033 0.000 1.260 323 F CB -0.279 38.780 39.000 0.098 0.000 1.009 323 F HN 0.105 nan 8.300 nan 0.000 0.476 324 I N 0.341 120.864 120.570 -0.079 0.000 2.335 324 I HA -0.311 3.857 4.170 -0.003 0.000 0.251 324 I C 2.391 177.959 176.117 -0.915 0.000 1.129 324 I CA 1.825 62.819 61.300 -0.510 0.000 1.402 324 I CB -0.569 37.078 38.000 -0.588 0.000 1.069 324 I HN 0.286 nan 8.210 nan 0.000 0.424 325 E N 0.664 120.549 120.200 -0.526 0.000 2.106 325 E HA -0.198 4.150 4.350 -0.003 0.000 0.192 325 E C 2.019 178.426 176.600 -0.321 0.000 0.984 325 E CA 1.825 57.985 56.400 -0.400 0.000 0.806 325 E CB 0.078 29.708 29.700 -0.118 0.000 0.750 325 E HN 0.536 nan 8.360 nan 0.000 0.458 326 T N 0.246 114.603 114.554 -0.327 0.000 2.915 326 T HA -0.051 4.298 4.350 -0.003 0.000 0.269 326 T C 1.555 176.121 174.700 -0.223 0.000 1.071 326 T CA 0.653 62.604 62.100 -0.247 0.000 1.132 326 T CB -0.053 68.638 68.868 -0.296 0.000 0.878 326 T HN 0.076 nan 8.240 nan 0.000 0.479 327 K N 0.430 120.622 120.400 -0.346 0.000 2.365 327 K HA 0.075 4.394 4.320 -0.003 0.000 0.199 327 K C 0.909 177.680 176.600 0.285 0.000 1.045 327 K CA 0.634 56.864 56.287 -0.095 0.000 0.962 327 K CB -0.134 32.277 32.500 -0.149 0.000 0.759 327 K HN 0.411 nan 8.250 nan 0.000 0.469 328 F N 0.238 120.231 119.950 0.072 0.000 2.727 328 F HA 0.254 4.779 4.527 -0.003 0.000 0.302 328 F C 2.037 177.888 175.800 0.085 0.000 1.097 328 F CA -0.994 57.076 58.000 0.116 0.000 1.330 328 F CB -0.826 38.209 39.000 0.058 0.000 1.084 328 F HN -0.110 nan 8.300 nan 0.000 0.578 329 A N -0.836 122.113 122.820 0.214 0.000 2.070 329 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 329 A C 1.528 179.196 177.584 0.140 0.000 1.159 329 A CA 1.769 53.903 52.037 0.162 0.000 0.656 329 A CB -0.414 18.648 19.000 0.104 0.000 0.800 329 A HN 0.240 nan 8.150 nan 0.000 0.453 330 D N -0.505 119.973 120.400 0.129 0.000 2.720 330 D HA 0.208 4.846 4.640 -0.003 0.000 0.285 330 D C -0.844 175.510 176.300 0.089 0.000 1.359 330 D CA 0.054 54.107 54.000 0.089 0.000 0.818 330 D CB 0.072 40.904 40.800 0.053 0.000 1.108 330 D HN 0.393 nan 8.370 nan 0.000 0.474 331 K N 1.209 121.685 120.400 0.127 0.000 2.443 331 K HA 0.220 4.539 4.320 -0.003 0.000 0.252 331 K C -0.583 176.068 176.600 0.086 0.000 0.933 331 K CA -0.902 55.450 56.287 0.108 0.000 0.792 331 K CB 2.227 34.820 32.500 0.155 0.000 1.185 331 K HN -0.043 nan 8.250 nan 0.000 0.425 332 D N 1.259 121.700 120.400 0.069 0.000 2.371 332 D HA 0.036 4.674 4.640 -0.003 0.000 0.242 332 D C 0.715 176.997 176.300 -0.030 0.000 1.218 332 D CA -0.323 53.701 54.000 0.039 0.000 0.945 332 D CB 0.776 41.627 40.800 0.084 0.000 1.137 332 D HN 0.317 nan 8.370 nan 0.000 0.464 333 K N -0.591 119.711 120.400 -0.164 0.000 2.049 333 K HA -0.235 4.084 4.320 -0.003 0.000 0.219 333 K C 1.786 178.207 176.600 -0.300 0.000 1.056 333 K CA 2.170 58.243 56.287 -0.356 0.000 0.946 333 K CB -0.458 31.563 32.500 -0.798 0.000 0.723 333 K HN 0.412 nan 8.250 nan 0.000 0.453 334 F N 0.762 120.732 119.950 0.034 0.000 2.293 334 F HA -0.031 4.492 4.527 -0.005 0.000 0.297 334 F C 2.120 177.950 175.800 0.049 0.000 1.089 334 F CA 0.893 58.916 58.000 0.038 0.000 1.377 334 F CB -0.323 38.698 39.000 0.036 0.000 1.051 334 F HN 0.089 nan 8.300 nan 0.000 0.511 335 E N 0.296 120.619 120.200 0.206 0.000 2.051 335 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 335 E C 2.377 179.088 176.600 0.185 0.000 0.991 335 E CA 1.534 58.030 56.400 0.160 0.000 0.799 335 E CB -0.381 29.388 29.700 0.114 0.000 0.748 335 E HN 0.157 nan 8.360 nan 0.000 0.449 336 V N 1.099 121.073 119.914 0.100 0.000 2.343 336 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 336 V C 2.286 178.411 176.094 0.051 0.000 1.051 336 V CA 2.129 64.439 62.300 0.017 0.000 1.036 336 V CB -0.705 30.845 31.823 -0.456 0.000 0.654 336 V HN 0.339 nan 8.190 nan 0.000 0.451 337 T N -0.568 114.015 114.554 0.048 0.000 2.821 337 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 337 T C 1.894 176.686 174.700 0.153 0.000 1.046 337 T CA 1.789 63.941 62.100 0.086 0.000 1.139 337 T CB -0.132 68.792 68.868 0.094 0.000 0.871 337 T HN 0.652 nan 8.240 nan 0.000 0.454 338 E N -0.304 120.011 120.200 0.191 0.000 2.106 338 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 338 E C 1.936 178.705 176.600 0.280 0.000 0.984 338 E CA 0.861 57.377 56.400 0.194 0.000 0.806 338 E CB -0.188 29.609 29.700 0.162 0.000 0.750 338 E HN 0.532 nan 8.360 nan 0.000 0.458 339 W N 1.339 122.702 121.300 0.104 0.000 2.335 339 W HA -0.120 4.537 4.660 -0.004 0.000 0.311 339 W C 2.119 178.792 176.519 0.257 0.000 1.213 339 W CA 2.216 59.661 57.345 0.167 0.000 1.274 339 W CB -0.975 28.576 29.460 0.151 0.000 1.148 339 W HN 0.197 nan 8.180 nan 0.000 0.498 340 A N 0.215 123.198 122.820 0.272 0.000 2.014 340 A HA 0.115 4.433 4.320 -0.003 0.000 0.218 340 A C 2.144 179.846 177.584 0.197 0.000 1.163 340 A CA 2.157 54.290 52.037 0.161 0.000 0.652 340 A CB -1.230 17.813 19.000 0.072 0.000 0.808 340 A HN 0.311 nan 8.150 nan 0.000 0.449 341 A N -0.507 122.417 122.820 0.174 0.000 2.015 341 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 341 A C 2.032 179.680 177.584 0.107 0.000 1.163 341 A CA 1.510 53.619 52.037 0.121 0.000 0.646 341 A CB -0.481 18.580 19.000 0.101 0.000 0.806 341 A HN 0.647 nan 8.150 nan 0.000 0.448 342 Q N -1.575 118.302 119.800 0.128 0.000 2.096 342 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 342 Q C 1.142 177.053 176.000 -0.149 0.000 0.982 342 Q CA 1.981 57.765 55.803 -0.031 0.000 0.850 342 Q CB -0.296 28.390 28.738 -0.087 0.000 0.901 342 Q HN 0.902 nan 8.270 nan 0.000 0.422 343 Y N -1.359 118.984 120.300 0.072 0.000 2.457 343 Y HA 0.255 4.803 4.550 -0.003 0.000 0.263 343 Y C 1.329 177.244 175.900 0.025 0.000 1.164 343 Y CA 0.189 58.316 58.100 0.045 0.000 1.274 343 Y CB 0.752 39.233 38.460 0.036 0.000 1.097 343 Y HN 0.165 nan 8.280 nan 0.000 0.523 344 G N 1.332 110.214 108.800 0.136 0.000 2.176 344 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.252 344 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.252 344 G C -0.098 174.836 174.900 0.055 0.000 1.024 344 G CA 0.015 45.163 45.100 0.079 0.000 0.755 344 G HN 0.354 nan 8.290 nan 0.000 0.507 345 I N 1.249 121.845 120.570 0.043 0.000 2.371 345 I HA 0.281 4.450 4.170 -0.003 0.000 0.290 345 I C -1.794 174.264 176.117 -0.099 0.000 1.028 345 I CA -2.366 58.895 61.300 -0.065 0.000 1.345 345 I CB 1.207 39.108 38.000 -0.167 0.000 1.407 345 I HN -0.148 nan 8.210 nan 0.000 0.501 346 P HA 0.022 nan 4.420 nan 0.000 0.264 346 P C -0.822 176.411 177.300 -0.111 0.000 1.236 346 P CA -0.027 63.037 63.100 -0.060 0.000 0.811 346 P CB 0.150 31.839 31.700 -0.017 0.000 0.840 347 C N 3.798 123.066 119.300 -0.054 0.000 2.871 347 C HA 0.826 5.284 4.460 -0.003 0.000 0.378 347 C C -0.310 174.705 174.990 0.043 0.000 1.052 347 C CA 0.081 59.090 59.018 -0.015 0.000 1.250 347 C CB 0.919 28.618 27.740 -0.068 0.000 1.689 347 C HN 0.679 nan 8.230 nan 0.000 0.506 348 G N 5.169 114.015 108.800 0.077 0.000 2.684 348 G HA2 0.829 4.787 3.960 -0.003 0.000 0.290 348 G HA3 0.829 4.787 3.960 -0.003 0.000 0.290 348 G C -3.459 171.465 174.900 0.041 0.000 1.425 348 G CA -0.805 44.329 45.100 0.057 0.000 0.822 348 G HN 0.596 nan 8.290 nan 0.000 0.482 349 P HA 0.341 nan 4.420 nan 0.000 0.282 349 P C -0.058 177.229 177.300 -0.021 0.000 1.249 349 P CA -0.376 62.667 63.100 -0.094 0.000 0.806 349 P CB 1.837 33.357 31.700 -0.300 0.000 0.984 350 V N 4.436 124.352 119.914 0.002 0.000 2.403 350 V HA 0.021 4.139 4.120 -0.003 0.000 0.265 350 V C 0.993 177.094 176.094 0.011 0.000 1.034 350 V CA 0.363 62.677 62.300 0.023 0.000 1.036 350 V CB -0.606 31.253 31.823 0.060 0.000 1.032 350 V HN 0.482 nan 8.190 nan 0.000 0.478 351 M N 4.812 124.430 119.600 0.029 0.000 2.146 351 M HA 0.239 4.717 4.480 -0.003 0.000 0.352 351 M C 0.625 176.959 176.300 0.056 0.000 1.343 351 M CA 0.313 55.654 55.300 0.068 0.000 1.115 351 M CB 1.096 33.743 32.600 0.079 0.000 1.657 351 M HN 0.768 nan 8.290 nan 0.000 0.471 352 S N 3.405 119.152 115.700 0.079 0.000 2.603 352 S HA 0.282 4.750 4.470 -0.003 0.000 0.268 352 S C 1.251 175.881 174.600 0.050 0.000 1.317 352 S CA -0.698 57.541 58.200 0.065 0.000 1.012 352 S CB 0.980 64.231 63.200 0.085 0.000 0.926 352 S HN 0.631 nan 8.310 nan 0.000 0.539 353 M N 1.242 120.860 119.600 0.030 0.000 2.213 353 M HA -0.053 4.425 4.480 -0.003 0.000 0.263 353 M C 2.073 178.380 176.300 0.011 0.000 1.062 353 M CA 1.556 56.861 55.300 0.007 0.000 1.105 353 M CB -1.565 31.034 32.600 -0.003 0.000 1.385 353 M HN 0.898 nan 8.290 nan 0.000 0.417 354 K N 0.870 121.305 120.400 0.059 0.000 2.025 354 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 354 K C 1.698 178.387 176.600 0.149 0.000 1.049 354 K CA 1.530 57.889 56.287 0.120 0.000 0.933 354 K CB -0.009 32.566 32.500 0.124 0.000 0.714 354 K HN 0.394 nan 8.250 nan 0.000 0.438 355 E N 0.607 120.880 120.200 0.122 0.000 2.110 355 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 355 E C 2.134 178.775 176.600 0.068 0.000 0.988 355 E CA 1.083 57.559 56.400 0.126 0.000 0.804 355 E CB -0.009 29.800 29.700 0.182 0.000 0.745 355 E HN 0.282 nan 8.360 nan 0.000 0.458 356 L N 0.280 121.518 121.223 0.025 0.000 2.131 356 L HA -0.052 4.287 4.340 -0.003 0.000 0.206 356 L C 2.511 179.321 176.870 -0.101 0.000 1.087 356 L CA 0.712 55.539 54.840 -0.021 0.000 0.767 356 L CB -0.329 41.716 42.059 -0.023 0.000 0.917 356 L HN 0.129 nan 8.230 nan 0.000 0.441 357 A N -0.521 122.180 122.820 -0.198 0.000 2.019 357 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 357 A C 1.378 178.586 177.584 -0.627 0.000 1.164 357 A CA 1.584 53.353 52.037 -0.446 0.000 0.644 357 A CB -0.678 17.952 19.000 -0.616 0.000 0.805 357 A HN 0.600 nan 8.150 nan 0.000 0.449 358 H N -1.909 117.159 119.070 -0.003 0.000 2.785 358 H HA 0.214 4.769 4.556 -0.002 0.000 0.268 358 H C -0.604 174.712 175.328 -0.019 0.000 1.153 358 H CA -0.497 55.544 56.048 -0.011 0.000 1.111 358 H CB 0.238 29.997 29.762 -0.006 0.000 1.633 358 H HN 0.395 nan 8.280 nan 0.000 0.576 359 D N 2.762 123.181 120.400 0.030 0.000 2.401 359 D HA -0.007 4.631 4.640 -0.003 0.000 0.254 359 D C -1.170 175.126 176.300 -0.006 0.000 1.192 359 D CA -1.907 52.098 54.000 0.008 0.000 0.885 359 D CB 1.335 42.134 40.800 -0.002 0.000 1.147 359 D HN 0.079 nan 8.370 nan 0.000 0.478 360 P HA -0.153 nan 4.420 nan 0.000 0.216 360 P C 1.138 178.423 177.300 -0.026 0.000 1.150 360 P CA 0.868 63.956 63.100 -0.019 0.000 0.837 360 P CB 0.185 31.869 31.700 -0.025 0.000 0.786 361 S N 0.024 115.707 115.700 -0.028 0.000 2.368 361 S HA -0.077 4.391 4.470 -0.003 0.000 0.225 361 S C 2.019 176.599 174.600 -0.033 0.000 1.030 361 S CA 1.044 59.227 58.200 -0.028 0.000 0.999 361 S CB -1.057 62.129 63.200 -0.022 0.000 0.844 361 S HN 0.136 nan 8.310 nan 0.000 0.459 362 L N 1.009 122.211 121.223 -0.034 0.000 2.141 362 L HA -0.107 4.231 4.340 -0.003 0.000 0.209 362 L C 2.664 179.501 176.870 -0.054 0.000 1.094 362 L CA 1.047 55.860 54.840 -0.045 0.000 0.763 362 L CB -0.409 41.622 42.059 -0.047 0.000 0.908 362 L HN 0.345 nan 8.230 nan 0.000 0.437 363 Q N -0.222 119.549 119.800 -0.049 0.000 2.137 363 Q HA -0.161 4.178 4.340 -0.003 0.000 0.198 363 Q C 2.166 178.134 176.000 -0.055 0.000 0.960 363 Q CA 1.084 56.855 55.803 -0.054 0.000 0.847 363 Q CB 0.132 28.845 28.738 -0.042 0.000 0.915 363 Q HN 0.395 nan 8.270 nan 0.000 0.448 364 K N 0.099 120.472 120.400 -0.045 0.000 2.097 364 K HA -0.112 4.207 4.320 -0.003 0.000 0.206 364 K C 1.889 178.459 176.600 -0.050 0.000 1.049 364 K CA 1.545 57.806 56.287 -0.044 0.000 0.933 364 K CB 0.014 32.492 32.500 -0.036 0.000 0.717 364 K HN 0.183 nan 8.250 nan 0.000 0.442 365 V N -2.717 117.167 119.914 -0.051 0.000 3.649 365 V HA 0.313 4.432 4.120 -0.003 0.000 0.275 365 V C 0.885 176.938 176.094 -0.069 0.000 1.281 365 V CA 0.504 62.771 62.300 -0.054 0.000 1.143 365 V CB -0.383 31.412 31.823 -0.047 0.000 0.892 365 V HN 0.422 nan 8.190 nan 0.000 0.441 366 G N 0.086 108.838 108.800 -0.080 0.000 2.143 366 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.248 366 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.248 366 G C 0.527 175.363 174.900 -0.106 0.000 0.991 366 G CA 0.744 45.783 45.100 -0.102 0.000 0.689 366 G HN 0.538 nan 8.290 nan 0.000 0.522 367 T N -0.831 113.668 114.554 -0.091 0.000 3.010 367 T HA 0.297 4.645 4.350 -0.003 0.000 0.252 367 T C 1.072 175.718 174.700 -0.090 0.000 1.047 367 T CA 1.120 63.165 62.100 -0.092 0.000 1.140 367 T CB 0.473 69.291 68.868 -0.083 0.000 0.885 367 T HN 0.282 nan 8.240 nan 0.000 0.464 368 V N 2.667 122.528 119.914 -0.087 0.000 2.398 368 V HA 0.509 4.627 4.120 -0.003 0.000 0.286 368 V C -0.602 175.433 176.094 -0.099 0.000 1.026 368 V CA -0.663 61.582 62.300 -0.091 0.000 0.868 368 V CB 1.673 33.441 31.823 -0.090 0.000 0.982 368 V HN 0.030 nan 8.190 nan 0.000 0.443 369 V N 4.031 123.878 119.914 -0.112 0.000 2.588 369 V HA 0.392 4.510 4.120 -0.003 0.000 0.304 369 V C -0.008 175.999 176.094 -0.145 0.000 1.042 369 V CA -0.795 61.425 62.300 -0.134 0.000 0.877 369 V CB 1.945 33.661 31.823 -0.178 0.000 0.996 369 V HN 0.918 nan 8.190 nan 0.000 0.425 370 E N 3.159 123.279 120.200 -0.133 0.000 2.217 370 E HA 0.336 4.685 4.350 -0.003 0.000 0.279 370 E C -0.931 175.551 176.600 -0.198 0.000 1.068 370 E CA -0.327 55.982 56.400 -0.151 0.000 0.882 370 E CB 1.241 30.885 29.700 -0.093 0.000 1.039 370 E HN 0.534 nan 8.360 nan 0.000 0.418 371 V N 5.432 125.152 119.914 -0.324 0.000 2.461 371 V HA 0.060 4.178 4.120 -0.003 0.000 0.275 371 V C 0.171 176.140 176.094 -0.208 0.000 1.047 371 V CA -0.646 61.461 62.300 -0.323 0.000 0.955 371 V CB 1.381 32.867 31.823 -0.563 0.000 0.988 371 V HN 0.459 nan 8.190 nan 0.000 0.471 372 V N 4.701 124.548 119.914 -0.111 0.000 2.397 372 V HA 0.189 4.308 4.120 -0.003 0.000 0.262 372 V C 0.165 176.253 176.094 -0.010 0.000 1.047 372 V CA 0.086 62.356 62.300 -0.050 0.000 1.003 372 V CB 0.728 32.531 31.823 -0.034 0.000 1.037 372 V HN 0.900 nan 8.190 nan 0.000 0.480 373 D N 4.618 125.031 120.400 0.022 0.000 2.454 373 D HA 0.166 4.805 4.640 -0.003 0.000 0.247 373 D C 1.071 177.413 176.300 0.069 0.000 1.129 373 D CA -0.454 53.592 54.000 0.076 0.000 0.877 373 D CB 1.648 42.543 40.800 0.157 0.000 1.082 373 D HN 0.641 nan 8.370 nan 0.000 0.537 374 E N 4.238 124.472 120.200 0.058 0.000 2.427 374 E HA -0.099 4.250 4.350 -0.003 0.000 0.196 374 E C 1.242 177.873 176.600 0.053 0.000 1.028 374 E CA 0.251 56.679 56.400 0.047 0.000 0.864 374 E CB 0.234 29.956 29.700 0.037 0.000 0.813 374 E HN 0.424 nan 8.360 nan 0.000 0.514 375 I N 1.142 121.753 120.570 0.068 0.000 2.339 375 I HA -0.028 4.140 4.170 -0.003 0.000 0.245 375 I C 2.279 178.438 176.117 0.070 0.000 1.096 375 I CA 0.869 62.209 61.300 0.067 0.000 1.408 375 I CB -0.637 37.410 38.000 0.079 0.000 1.092 375 I HN 0.111 nan 8.210 nan 0.000 0.423 376 R N 0.416 120.969 120.500 0.089 0.000 2.335 376 R HA 0.364 4.702 4.340 -0.003 0.000 0.210 376 R C 0.526 176.881 176.300 0.092 0.000 0.892 376 R CA 0.521 56.676 56.100 0.093 0.000 1.048 376 R CB 0.573 30.943 30.300 0.118 0.000 1.067 376 R HN 0.399 nan 8.270 nan 0.000 0.524 377 G N 1.725 110.578 108.800 0.088 0.000 2.692 377 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.686 377 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.686 377 G C -0.992 173.973 174.900 0.108 0.000 1.243 377 G CA -0.871 44.277 45.100 0.080 0.000 0.782 377 G HN 0.315 nan 8.290 nan 0.000 0.625 378 N N 0.558 119.300 118.700 0.070 0.000 2.416 378 N HA 0.448 5.186 4.740 -0.003 0.000 0.246 378 N C 0.369 175.940 175.510 0.102 0.000 1.260 378 N CA 0.960 54.033 53.050 0.039 0.000 0.897 378 N CB 0.340 38.822 38.487 -0.008 0.000 1.110 378 N HN 0.902 nan 8.380 nan 0.000 0.439 379 H N -1.255 117.829 119.070 0.023 0.000 2.977 379 H HA 0.506 5.060 4.556 -0.003 0.000 0.350 379 H C -1.203 174.124 175.328 -0.001 0.000 1.238 379 H CA -0.963 55.097 56.048 0.020 0.000 1.124 379 H CB 0.649 30.429 29.762 0.030 0.000 1.866 379 H HN 0.208 nan 8.280 nan 0.000 0.550 380 L N 0.632 121.896 121.223 0.069 0.000 2.421 380 L HA 0.607 4.945 4.340 -0.003 0.000 0.263 380 L C 0.312 177.239 176.870 0.095 0.000 1.122 380 L CA -0.446 54.388 54.840 -0.009 0.000 0.804 380 L CB 1.697 43.740 42.059 -0.026 0.000 1.150 380 L HN 0.877 nan 8.230 nan 0.000 0.457 381 T N 0.005 114.553 114.554 -0.011 0.000 2.769 381 T HA 0.453 4.801 4.350 -0.003 0.000 0.306 381 T C -1.316 173.354 174.700 -0.049 0.000 1.400 381 T CA -0.419 61.685 62.100 0.007 0.000 1.007 381 T CB 1.690 70.605 68.868 0.080 0.000 1.392 381 T HN 0.171 nan 8.240 nan 0.000 0.500 382 V N 2.819 122.698 119.914 -0.059 0.000 2.498 382 V HA 0.616 4.734 4.120 -0.003 0.000 0.279 382 V C 1.377 177.484 176.094 0.021 0.000 1.048 382 V CA 0.173 62.438 62.300 -0.058 0.000 0.967 382 V CB 0.932 32.700 31.823 -0.092 0.000 0.988 382 V HN 1.032 nan 8.190 nan 0.000 0.473 383 G N 2.870 111.652 108.800 -0.030 0.000 2.531 383 G HA2 0.544 4.503 3.960 -0.003 0.000 0.253 383 G HA3 0.544 4.503 3.960 -0.003 0.000 0.253 383 G C 0.080 175.012 174.900 0.054 0.000 1.439 383 G CA -0.150 44.925 45.100 -0.041 0.000 1.056 383 G HN 1.070 nan 8.290 nan 0.000 0.555 384 A N 0.633 123.475 122.820 0.036 0.000 2.404 384 A HA 0.526 4.844 4.320 -0.003 0.000 0.273 384 A C -1.130 176.315 177.584 -0.230 0.000 1.144 384 A CA -1.024 51.027 52.037 0.022 0.000 0.806 384 A CB 0.622 19.787 19.000 0.274 0.000 1.080 384 A HN 0.392 nan 8.150 nan 0.000 0.509 385 P HA 0.083 nan 4.420 nan 0.000 0.249 385 P C -0.552 176.455 177.300 -0.488 0.000 1.229 385 P CA 0.425 63.221 63.100 -0.505 0.000 0.788 385 P CB -0.197 31.200 31.700 -0.506 0.000 1.072 386 F N 0.328 120.299 119.950 0.034 0.000 2.444 386 F HA 0.553 5.079 4.527 -0.002 0.000 0.342 386 F C 0.477 176.213 175.800 -0.106 0.000 1.121 386 F CA -1.604 56.334 58.000 -0.103 0.000 0.997 386 F CB 1.035 39.946 39.000 -0.148 0.000 1.130 386 F HN -0.430 nan 8.300 nan 0.000 0.454 387 K N 3.964 124.323 120.400 -0.068 0.000 2.235 387 K HA 0.510 4.828 4.320 -0.003 0.000 0.266 387 K C -1.346 175.172 176.600 -0.136 0.000 0.980 387 K CA -0.494 55.787 56.287 -0.010 0.000 0.849 387 K CB 1.540 34.026 32.500 -0.024 0.000 1.098 387 K HN 0.491 nan 8.250 nan 0.000 0.445 388 F N 0.170 120.182 119.950 0.102 0.000 2.480 388 F HA 0.140 4.665 4.527 -0.003 0.000 0.329 388 F C 1.835 177.681 175.800 0.077 0.000 1.091 388 F CA -0.738 57.341 58.000 0.132 0.000 0.972 388 F CB 1.630 40.800 39.000 0.283 0.000 1.150 388 F HN 0.545 nan 8.300 nan 0.000 0.467 389 S N 0.635 116.478 115.700 0.239 0.000 2.399 389 S HA -0.047 4.422 4.470 -0.003 0.000 0.231 389 S C 1.486 176.173 174.600 0.144 0.000 1.022 389 S CA 0.992 59.277 58.200 0.142 0.000 0.983 389 S CB -0.542 62.718 63.200 0.099 0.000 0.803 389 S HN 0.859 nan 8.310 nan 0.000 0.480 390 G N 0.187 109.108 108.800 0.201 0.000 3.899 390 G HA2 0.509 4.467 3.960 -0.003 0.000 0.293 390 G HA3 0.509 4.467 3.960 -0.003 0.000 0.293 390 G C -0.588 174.446 174.900 0.223 0.000 1.054 390 G CA -0.477 44.719 45.100 0.159 0.000 0.846 390 G HN 0.483 nan 8.290 nan 0.000 0.525 391 F N 0.298 120.277 119.950 0.048 0.000 2.639 391 F HA 0.537 5.062 4.527 -0.002 0.000 0.320 391 F C -1.927 173.887 175.800 0.024 0.000 1.128 391 F CA -1.049 56.938 58.000 -0.020 0.000 1.037 391 F CB 1.512 40.414 39.000 -0.163 0.000 1.288 391 F HN -0.094 nan 8.300 nan 0.000 0.463 392 Q N 6.217 125.589 119.800 -0.714 0.000 2.330 392 Q HA 0.441 4.779 4.340 -0.003 0.000 0.269 392 Q C -2.703 172.810 176.000 -0.812 0.000 1.022 392 Q CA -1.944 53.423 55.803 -0.725 0.000 0.796 392 Q CB 2.358 30.920 28.738 -0.293 0.000 1.271 392 Q HN 0.416 nan 8.270 nan 0.000 0.450 393 P HA 0.092 nan 4.420 nan 0.000 0.271 393 P C -0.854 176.317 177.300 -0.215 0.000 1.218 393 P CA -0.027 62.892 63.100 -0.301 0.000 0.780 393 P CB 0.655 32.221 31.700 -0.224 0.000 0.901 394 E N 2.080 122.212 120.200 -0.114 0.000 2.149 394 E HA 0.327 4.675 4.350 -0.003 0.000 0.255 394 E C -0.419 176.095 176.600 -0.143 0.000 0.888 394 E CA -0.382 55.948 56.400 -0.118 0.000 0.742 394 E CB 0.680 30.353 29.700 -0.046 0.000 1.164 394 E HN 0.377 nan 8.360 nan 0.000 0.422 395 I N 3.086 123.503 120.570 -0.256 0.000 2.416 395 I HA 0.112 4.280 4.170 -0.003 0.000 0.288 395 I C 0.567 176.615 176.117 -0.115 0.000 1.051 395 I CA 0.054 61.177 61.300 -0.294 0.000 1.375 395 I CB 0.729 38.423 38.000 -0.510 0.000 1.407 395 I HN 0.411 nan 8.210 nan 0.000 0.516 396 T N 2.929 117.474 114.554 -0.015 0.000 2.908 396 T HA 0.584 4.932 4.350 -0.003 0.000 0.290 396 T C -0.131 174.612 174.700 0.071 0.000 1.034 396 T CA -1.221 60.893 62.100 0.024 0.000 1.010 396 T CB 1.484 70.377 68.868 0.043 0.000 1.068 396 T HN 0.652 nan 8.240 nan 0.000 0.481 397 R N 1.287 121.835 120.500 0.081 0.000 2.734 397 R HA 0.577 4.915 4.340 -0.003 0.000 0.266 397 R C 0.304 176.690 176.300 0.144 0.000 1.044 397 R CA -0.465 55.715 56.100 0.134 0.000 1.128 397 R CB -0.210 30.172 30.300 0.137 0.000 1.010 397 R HN 0.823 nan 8.270 nan 0.000 0.461 398 A N 3.443 126.365 122.820 0.170 0.000 2.498 398 A HA 0.283 4.602 4.320 -0.003 0.000 0.239 398 A C -1.912 175.818 177.584 0.243 0.000 1.068 398 A CA -1.294 50.832 52.037 0.148 0.000 0.766 398 A CB -0.380 18.672 19.000 0.087 0.000 1.003 398 A HN 0.757 nan 8.150 nan 0.000 0.497 399 P HA 0.309 nan 4.420 nan 0.000 0.278 399 P C -0.475 176.987 177.300 0.269 0.000 1.238 399 P CA -0.204 63.032 63.100 0.227 0.000 0.794 399 P CB 0.591 32.333 31.700 0.070 0.000 0.955 400 L N 1.952 123.294 121.223 0.197 0.000 2.473 400 L HA 0.092 4.430 4.340 -0.003 0.000 0.268 400 L C 1.140 178.059 176.870 0.082 0.000 1.215 400 L CA -0.864 54.039 54.840 0.104 0.000 0.823 400 L CB -0.144 41.969 42.059 0.090 0.000 1.099 400 L HN 0.285 nan 8.230 nan 0.000 0.483 401 L N 2.795 124.017 121.223 -0.002 0.000 2.534 401 L HA 0.180 4.519 4.340 -0.003 0.000 0.271 401 L C 1.064 177.968 176.870 0.058 0.000 1.178 401 L CA 1.166 56.006 54.840 0.000 0.000 0.907 401 L CB -0.090 41.943 42.059 -0.043 0.000 1.164 401 L HN 0.779 nan 8.230 nan 0.000 0.482 402 G N 3.029 111.881 108.800 0.086 0.000 2.203 402 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.263 402 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.263 402 G C 0.944 175.928 174.900 0.140 0.000 1.012 402 G CA 0.793 45.959 45.100 0.109 0.000 0.749 402 G HN 0.828 nan 8.290 nan 0.000 0.512 403 E N -0.796 119.521 120.200 0.194 0.000 2.160 403 E HA -0.175 4.173 4.350 -0.003 0.000 0.195 403 E C 1.590 178.250 176.600 0.099 0.000 0.991 403 E CA 1.424 57.936 56.400 0.187 0.000 0.810 403 E CB -0.029 29.853 29.700 0.304 0.000 0.742 403 E HN 0.756 nan 8.360 nan 0.000 0.466 404 H N -1.324 117.776 119.070 0.050 0.000 2.592 404 H HA 0.207 4.761 4.556 -0.003 0.000 0.279 404 H C 1.337 176.686 175.328 0.035 0.000 1.089 404 H CA 0.381 56.454 56.048 0.041 0.000 1.150 404 H CB 0.520 30.304 29.762 0.037 0.000 1.575 404 H HN 0.022 nan 8.280 nan 0.000 0.547 405 T N 0.568 115.201 114.554 0.133 0.000 2.607 405 T HA -0.184 4.164 4.350 -0.003 0.000 0.267 405 T C 1.390 176.122 174.700 0.054 0.000 1.049 405 T CA 2.037 64.187 62.100 0.083 0.000 1.162 405 T CB -0.106 68.819 68.868 0.094 0.000 0.863 405 T HN 0.421 nan 8.240 nan 0.000 0.424 406 D N 0.452 120.895 120.400 0.071 0.000 2.117 406 D HA -0.066 4.572 4.640 -0.003 0.000 0.198 406 D C 2.127 178.446 176.300 0.033 0.000 0.982 406 D CA 0.856 54.891 54.000 0.057 0.000 0.828 406 D CB -0.424 40.429 40.800 0.089 0.000 0.967 406 D HN 0.543 nan 8.370 nan 0.000 0.464 407 E N 0.509 120.726 120.200 0.028 0.000 2.085 407 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 407 E C 1.981 178.603 176.600 0.036 0.000 0.994 407 E CA 0.821 57.235 56.400 0.023 0.000 0.801 407 E CB 0.186 29.891 29.700 0.008 0.000 0.743 407 E HN 0.017 nan 8.360 nan 0.000 0.453 408 V N 1.079 121.022 119.914 0.049 0.000 2.453 408 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 408 V C 2.365 178.467 176.094 0.013 0.000 1.048 408 V CA 1.216 63.537 62.300 0.035 0.000 1.049 408 V CB -0.303 31.541 31.823 0.035 0.000 0.672 408 V HN 0.338 nan 8.190 nan 0.000 0.457 409 L N -0.574 120.654 121.223 0.008 0.000 2.201 409 L HA -0.162 4.177 4.340 -0.003 0.000 0.212 409 L C 2.482 179.354 176.870 0.002 0.000 1.105 409 L CA 1.484 56.322 54.840 -0.004 0.000 0.775 409 L CB -0.503 41.543 42.059 -0.022 0.000 0.913 409 L HN 0.292 nan 8.230 nan 0.000 0.440 410 K N -0.028 120.378 120.400 0.009 0.000 2.167 410 K HA -0.107 4.211 4.320 -0.003 0.000 0.203 410 K C 1.845 178.451 176.600 0.009 0.000 1.052 410 K CA 0.837 57.130 56.287 0.010 0.000 0.956 410 K CB 0.068 32.575 32.500 0.012 0.000 0.735 410 K HN 0.333 nan 8.250 nan 0.000 0.451 411 E N 0.730 120.936 120.200 0.010 0.000 2.268 411 E HA -0.114 4.234 4.350 -0.003 0.000 0.195 411 E C 1.384 177.986 176.600 0.005 0.000 0.995 411 E CA 0.608 57.014 56.400 0.009 0.000 0.836 411 E CB 0.064 29.771 29.700 0.011 0.000 0.763 411 E HN 0.260 nan 8.360 nan 0.000 0.491 412 L N -0.421 120.804 121.223 0.003 0.000 2.591 412 L HA 0.139 4.477 4.340 -0.003 0.000 0.228 412 L C 1.260 178.133 176.870 0.004 0.000 1.133 412 L CA 0.315 55.156 54.840 0.002 0.000 0.880 412 L CB 0.022 42.081 42.059 0.001 0.000 1.033 412 L HN 0.258 nan 8.230 nan 0.000 0.450 413 G N 0.552 109.354 108.800 0.005 0.000 2.132 413 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.234 413 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.234 413 G C 0.114 175.018 174.900 0.006 0.000 0.989 413 G CA -0.281 44.822 45.100 0.005 0.000 0.676 413 G HN 0.224 nan 8.290 nan 0.000 0.522 414 L N 1.734 122.960 121.223 0.005 0.000 2.350 414 L HA 0.435 4.774 4.340 -0.003 0.000 0.275 414 L C 0.851 177.725 176.870 0.007 0.000 1.099 414 L CA -0.924 53.919 54.840 0.005 0.000 0.808 414 L CB 0.747 42.807 42.059 0.001 0.000 1.149 414 L HN 0.417 nan 8.230 nan 0.000 0.442 415 D N 0.721 121.126 120.400 0.009 0.000 2.383 415 D HA 0.008 4.646 4.640 -0.003 0.000 0.248 415 D C -0.057 176.252 176.300 0.014 0.000 1.170 415 D CA -0.430 53.577 54.000 0.011 0.000 0.977 415 D CB 1.344 42.151 40.800 0.011 0.000 1.120 415 D HN 0.523 nan 8.370 nan 0.000 0.481 416 D N 0.087 120.497 120.400 0.018 0.000 2.219 416 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 416 D C 1.820 178.139 176.300 0.031 0.000 0.970 416 D CA 1.632 55.647 54.000 0.025 0.000 0.851 416 D CB -0.023 40.791 40.800 0.023 0.000 0.943 416 D HN 0.531 nan 8.370 nan 0.000 0.488 417 A N 0.613 123.447 122.820 0.024 0.000 1.930 417 A HA -0.106 4.212 4.320 -0.003 0.000 0.215 417 A C 1.998 179.598 177.584 0.026 0.000 1.176 417 A CA 1.115 53.167 52.037 0.026 0.000 0.632 417 A CB -0.356 18.655 19.000 0.019 0.000 0.819 417 A HN 0.087 nan 8.150 nan 0.000 0.445 418 K N -0.088 120.323 120.400 0.018 0.000 2.148 418 K HA -0.010 4.309 4.320 -0.003 0.000 0.204 418 K C 1.597 178.200 176.600 0.005 0.000 1.050 418 K CA 1.284 57.578 56.287 0.012 0.000 0.942 418 K CB -0.314 32.191 32.500 0.007 0.000 0.724 418 K HN 0.473 nan 8.250 nan 0.000 0.446 419 I N 0.881 121.456 120.570 0.010 0.000 2.315 419 I HA -0.254 3.914 4.170 -0.003 0.000 0.248 419 I C 2.118 178.262 176.117 0.046 0.000 1.117 419 I CA 1.240 62.536 61.300 -0.006 0.000 1.404 419 I CB -0.070 37.943 38.000 0.021 0.000 1.071 419 I HN 0.134 nan 8.210 nan 0.000 0.419 420 K N 0.396 120.854 120.400 0.096 0.000 2.148 420 K HA -0.218 4.100 4.320 -0.003 0.000 0.204 420 K C 2.063 178.725 176.600 0.104 0.000 1.050 420 K CA 1.245 57.615 56.287 0.139 0.000 0.942 420 K CB -0.085 32.467 32.500 0.086 0.000 0.724 420 K HN 0.350 nan 8.250 nan 0.000 0.446 421 E N 1.185 121.418 120.200 0.054 0.000 2.072 421 E HA -0.188 4.161 4.350 -0.003 0.000 0.191 421 E C 1.888 178.505 176.600 0.029 0.000 0.985 421 E CA 0.863 57.286 56.400 0.038 0.000 0.801 421 E CB -0.007 29.707 29.700 0.023 0.000 0.750 421 E HN 0.223 nan 8.360 nan 0.000 0.452 422 L N 0.518 121.737 121.223 -0.007 0.000 2.056 422 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 422 L C 2.794 179.642 176.870 -0.037 0.000 1.078 422 L CA 1.039 55.852 54.840 -0.046 0.000 0.749 422 L CB -0.670 41.325 42.059 -0.107 0.000 0.901 422 L HN 0.256 nan 8.230 nan 0.000 0.433 423 H N -0.048 119.031 119.070 0.016 0.000 2.352 423 H HA -0.111 4.443 4.556 -0.003 0.000 0.299 423 H C 2.243 177.579 175.328 0.013 0.000 1.097 423 H CA 1.663 57.720 56.048 0.014 0.000 1.311 423 H CB -0.029 29.741 29.762 0.012 0.000 1.377 423 H HN 0.363 nan 8.280 nan 0.000 0.504 424 A N 0.883 123.786 122.820 0.138 0.000 2.016 424 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 424 A C 2.234 179.850 177.584 0.053 0.000 1.162 424 A CA 0.713 52.797 52.037 0.079 0.000 0.662 424 A CB -0.067 18.969 19.000 0.060 0.000 0.812 424 A HN 0.193 nan 8.150 nan 0.000 0.450 425 K N -1.472 118.955 120.400 0.045 0.000 2.486 425 K HA -0.023 4.295 4.320 -0.003 0.000 0.194 425 K C 0.304 176.923 176.600 0.031 0.000 1.033 425 K CA 0.722 57.028 56.287 0.031 0.000 1.004 425 K CB 0.135 32.648 32.500 0.021 0.000 0.798 425 K HN 0.432 nan 8.250 nan 0.000 0.495 426 Q N -1.031 118.795 119.800 0.043 0.000 2.493 426 Q HA -0.129 4.209 4.340 -0.003 0.000 0.260 426 Q C 0.657 176.676 176.000 0.032 0.000 0.873 426 Q CA 0.715 56.544 55.803 0.043 0.000 1.150 426 Q CB -1.877 26.881 28.738 0.034 0.000 1.393 426 Q HN 0.300 nan 8.270 nan 0.000 0.607 427 V N -4.673 115.253 119.914 0.020 0.000 3.506 427 V HA 0.488 4.606 4.120 -0.003 0.000 0.263 427 V C 0.838 176.932 176.094 0.000 0.000 1.203 427 V CA 0.915 63.221 62.300 0.011 0.000 1.133 427 V CB 0.821 32.648 31.823 0.006 0.000 0.802 427 V HN 0.125 nan 8.190 nan 0.000 0.459 428 V N 0.000 119.908 119.914 -0.010 0.000 2.409 428 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 428 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 428 V CB 0.000 31.712 31.823 -0.186 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556