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 3k2b_1_E DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDIIA INDTGXGVKQ ASHLLKYDST DATA SEQUENCE LGIFDADVKP GETAISVDGK IIQVVSNRNP SLLPWKELGI DIVIEGTGVF DATA SEQUENCE VDREGAGKHI EAGAKKVIIT APKGDIPTYV VGVNADAYSH DEPIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RDSAEKELKG ILDVCDEPLV SVDFRCSDFS TTIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NNW 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.511 176.600 -0.149 0.000 0.988 0 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 0 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 1 L N 5.907 127.005 121.223 -0.207 0.000 2.462 1 L HA 0.202 4.542 4.340 0.000 0.000 0.283 1 L C -0.372 176.329 176.870 -0.282 0.000 1.166 1 L CA 0.053 54.697 54.840 -0.327 0.000 0.964 1 L CB 0.018 41.797 42.059 -0.467 0.000 1.294 1 L HN -0.017 nan 8.230 nan 0.000 0.449 2 K N 3.673 123.937 120.400 -0.226 0.000 2.548 2 K HA 0.049 4.369 4.320 0.000 0.000 0.277 2 K C -0.432 176.040 176.600 -0.213 0.000 1.001 2 K CA 0.228 56.407 56.287 -0.179 0.000 1.102 2 K CB 0.154 32.571 32.500 -0.138 0.000 0.848 2 K HN 0.387 nan 8.250 nan 0.000 0.487 3 V N 0.792 120.605 119.914 -0.170 0.000 2.823 3 V HA 0.629 4.749 4.120 0.000 0.000 0.312 3 V C -0.011 175.966 176.094 -0.195 0.000 1.072 3 V CA -1.052 61.147 62.300 -0.169 0.000 0.937 3 V CB 1.967 33.754 31.823 -0.059 0.000 1.013 3 V HN 0.965 nan 8.190 nan 0.000 0.430 4 A N 3.831 126.465 122.820 -0.309 0.000 2.344 4 A HA 0.979 5.299 4.320 0.000 0.000 0.307 4 A C -0.923 176.535 177.584 -0.210 0.000 1.151 4 A CA -0.739 51.054 52.037 -0.406 0.000 0.842 4 A CB 1.373 19.717 19.000 -1.092 0.000 1.350 4 A HN 0.731 nan 8.150 nan 0.000 0.459 5 I N 1.192 121.707 120.570 -0.092 0.000 2.497 5 I HA 0.234 4.404 4.170 0.000 0.000 0.284 5 I C -1.110 175.099 176.117 0.153 0.000 1.060 5 I CA -0.445 60.881 61.300 0.043 0.000 1.071 5 I CB 2.006 40.068 38.000 0.104 0.000 1.216 5 I HN 0.667 nan 8.210 nan 0.000 0.442 6 N N 4.497 123.294 118.700 0.162 0.000 2.443 6 N HA 0.667 5.407 4.740 0.000 0.000 0.269 6 N C -0.268 175.395 175.510 0.255 0.000 0.985 6 N CA 0.150 53.362 53.050 0.270 0.000 0.921 6 N CB 1.692 40.366 38.487 0.312 0.000 1.195 6 N HN 0.832 nan 8.380 nan 0.000 0.492 7 G N 2.831 111.802 108.800 0.285 0.000 3.081 7 G HA2 -0.200 3.760 3.960 0.000 0.000 0.603 7 G HA3 -0.200 3.760 3.960 0.000 0.000 0.603 7 G C -0.759 174.347 174.900 0.343 0.000 1.106 7 G CA -0.688 44.576 45.100 0.274 0.000 1.001 7 G HN 0.492 nan 8.290 nan 0.000 0.445 8 F N 3.506 123.535 119.950 0.130 0.000 2.987 8 F HA 0.512 5.039 4.527 0.000 0.000 0.302 8 F C 1.286 177.160 175.800 0.124 0.000 1.221 8 F CA -0.335 57.741 58.000 0.127 0.000 1.307 8 F CB 0.015 39.090 39.000 0.125 0.000 1.108 8 F HN 0.604 nan 8.300 nan 0.000 0.521 9 G N 0.707 109.571 108.800 0.108 0.000 2.783 9 G HA2 0.100 4.060 3.960 0.000 0.000 0.182 9 G HA3 0.100 4.060 3.960 0.000 0.000 0.182 9 G C 1.278 176.169 174.900 -0.015 0.000 1.516 9 G CA -0.195 44.933 45.100 0.047 0.000 1.079 9 G HN 0.071 nan 8.290 nan 0.000 0.573 10 R N -0.537 119.988 120.500 0.041 0.000 2.109 10 R HA -0.039 4.301 4.340 0.000 0.000 0.227 10 R C 2.573 178.911 176.300 0.063 0.000 1.132 10 R CA 0.801 56.935 56.100 0.057 0.000 0.907 10 R CB -1.323 29.036 30.300 0.099 0.000 0.825 10 R HN 0.421 nan 8.270 nan 0.000 0.432 11 I N 0.589 121.219 120.570 0.100 0.000 2.145 11 I HA -0.242 3.928 4.170 0.000 0.000 0.244 11 I C 2.397 178.581 176.117 0.111 0.000 1.075 11 I CA 1.932 63.311 61.300 0.132 0.000 1.332 11 I CB -1.872 36.228 38.000 0.167 0.000 1.033 11 I HN 0.318 nan 8.210 nan 0.000 0.410 12 G N 0.816 109.669 108.800 0.088 0.000 2.529 12 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 12 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 12 G C 1.877 176.801 174.900 0.040 0.000 1.177 12 G CA 0.697 45.881 45.100 0.141 0.000 0.773 12 G HN 0.371 nan 8.290 nan 0.000 0.573 13 R N -0.153 120.171 120.500 -0.293 0.000 2.193 13 R HA 0.077 4.418 4.340 0.000 0.000 0.213 13 R C 2.171 178.455 176.300 -0.026 0.000 1.055 13 R CA 0.359 56.280 56.100 -0.298 0.000 0.995 13 R CB -0.224 29.834 30.300 -0.403 0.000 0.893 13 R HN 0.265 nan 8.270 nan 0.000 0.459 14 N N 0.420 119.145 118.700 0.042 0.000 2.309 14 N HA -0.140 4.600 4.740 0.000 0.000 0.182 14 N C 1.344 176.816 175.510 -0.062 0.000 1.018 14 N CA 0.891 53.975 53.050 0.057 0.000 0.876 14 N CB 0.037 38.584 38.487 0.101 0.000 0.972 14 N HN 0.110 nan 8.380 nan 0.000 0.434 15 F N 1.409 121.285 119.950 -0.123 0.000 2.234 15 F HA 0.073 4.600 4.527 0.000 0.000 0.296 15 F C 2.130 177.865 175.800 -0.108 0.000 1.089 15 F CA 0.505 58.420 58.000 -0.141 0.000 1.343 15 F CB -0.474 38.489 39.000 -0.061 0.000 1.040 15 F HN -0.078 nan 8.300 nan 0.000 0.498 16 L N 0.408 121.560 121.223 -0.118 0.000 2.217 16 L HA -0.026 4.314 4.340 0.000 0.000 0.211 16 L C 1.004 177.758 176.870 -0.193 0.000 1.107 16 L CA 0.626 55.359 54.840 -0.178 0.000 0.783 16 L CB -0.322 41.773 42.059 0.061 0.000 0.919 16 L HN -0.156 nan 8.230 nan 0.000 0.442 17 R N 0.025 120.417 120.500 -0.179 0.000 4.113 17 R HA -0.053 4.287 4.340 0.000 0.000 0.179 17 R C 0.232 176.500 176.300 -0.052 0.000 1.781 17 R CA 0.499 56.521 56.100 -0.131 0.000 1.402 17 R CB -1.360 28.934 30.300 -0.010 0.000 1.375 17 R HN 0.488 nan 8.270 nan 0.000 0.786 18 H N -1.381 117.566 119.070 -0.206 0.000 4.723 18 H HA -0.244 4.312 4.556 0.000 0.000 0.103 18 H C 1.395 176.669 175.328 -0.090 0.000 0.619 18 H CA 1.974 57.940 56.048 -0.136 0.000 1.203 18 H CB -1.124 28.561 29.762 -0.129 0.000 0.604 18 H HN 0.555 nan 8.280 nan 0.000 0.623 19 G N 1.033 109.789 108.800 -0.074 0.000 2.408 19 G HA2 -0.068 3.892 3.960 0.000 0.000 0.215 19 G HA3 -0.068 3.892 3.960 0.000 0.000 0.215 19 G C 0.498 175.330 174.900 -0.114 0.000 1.156 19 G CA 0.279 45.336 45.100 -0.072 0.000 0.793 19 G HN 0.277 nan 8.290 nan 0.000 0.535 20 R N 1.223 121.654 120.500 -0.115 0.000 2.481 20 R HA -0.012 4.328 4.340 0.000 0.000 0.291 20 R C 0.143 176.368 176.300 -0.125 0.000 0.934 20 R CA 0.246 56.278 56.100 -0.115 0.000 1.116 20 R CB 0.081 30.300 30.300 -0.135 0.000 0.895 20 R HN 0.311 nan 8.270 nan 0.000 0.410 21 K N 3.299 123.641 120.400 -0.096 0.000 2.408 21 K HA -0.058 4.262 4.320 0.000 0.000 0.231 21 K C -0.345 176.202 176.600 -0.088 0.000 1.261 21 K CA -0.032 56.201 56.287 -0.090 0.000 1.193 21 K CB -0.315 32.145 32.500 -0.066 0.000 1.431 21 K HN 0.522 nan 8.250 nan 0.000 0.243 22 D N 0.753 121.089 120.400 -0.107 0.000 10.484 22 D HA -0.163 4.477 4.640 0.000 0.000 0.318 22 D C -1.126 175.119 176.300 -0.093 0.000 3.002 22 D CA 0.921 54.862 54.000 -0.098 0.000 2.679 22 D CB -0.084 40.669 40.800 -0.079 0.000 1.149 22 D HN 0.460 nan 8.370 nan 0.000 0.891 23 S N 2.126 117.766 115.700 -0.100 0.000 2.579 23 S HA 0.798 5.268 4.470 0.000 0.000 0.272 23 S C -2.581 171.961 174.600 -0.097 0.000 1.141 23 S CA -1.032 57.110 58.200 -0.097 0.000 0.843 23 S CB 2.540 65.674 63.200 -0.111 0.000 1.122 23 S HN 0.203 nan 8.310 nan 0.000 0.468 24 P HA 0.177 nan 4.420 nan 0.000 0.250 24 P C -0.546 176.679 177.300 -0.126 0.000 1.239 24 P CA 0.655 63.693 63.100 -0.104 0.000 0.756 24 P CB -0.188 31.453 31.700 -0.098 0.000 1.013 25 L N -0.597 120.555 121.223 -0.119 0.000 2.334 25 L HA 0.560 4.900 4.340 0.000 0.000 0.270 25 L C 0.042 176.841 176.870 -0.118 0.000 1.018 25 L CA -0.664 54.103 54.840 -0.121 0.000 0.811 25 L CB 1.489 43.489 42.059 -0.097 0.000 1.271 25 L HN -0.260 nan 8.230 nan 0.000 0.443 26 D N 2.174 122.506 120.400 -0.113 0.000 2.351 26 D HA 0.167 4.807 4.640 0.000 0.000 0.235 26 D C -0.877 175.373 176.300 -0.084 0.000 1.331 26 D CA -0.348 53.594 54.000 -0.096 0.000 0.959 26 D CB 0.973 41.719 40.800 -0.091 0.000 1.432 26 D HN 0.409 nan 8.370 nan 0.000 0.544 27 I N 4.105 124.632 120.570 -0.071 0.000 2.598 27 I HA 0.195 4.365 4.170 0.000 0.000 0.284 27 I C 0.164 176.253 176.117 -0.047 0.000 1.140 27 I CA 0.239 61.510 61.300 -0.049 0.000 1.420 27 I CB 0.636 38.624 38.000 -0.019 0.000 1.387 27 I HN 0.627 nan 8.210 nan 0.000 0.553 28 I N 6.885 127.426 120.570 -0.048 0.000 4.592 28 I HA 0.403 4.573 4.170 0.000 0.000 0.329 28 I C 0.216 176.334 176.117 0.002 0.000 1.309 28 I CA 0.036 61.321 61.300 -0.025 0.000 1.243 28 I CB 0.519 38.505 38.000 -0.024 0.000 1.241 28 I HN 0.651 nan 8.210 nan 0.000 0.434 29 A N 1.751 124.570 122.820 -0.002 0.000 2.386 29 A HA 0.804 5.124 4.320 0.000 0.000 0.311 29 A C -1.046 176.572 177.584 0.056 0.000 1.068 29 A CA -0.448 51.642 52.037 0.089 0.000 0.743 29 A CB 1.264 20.414 19.000 0.251 0.000 1.258 29 A HN 0.225 nan 8.150 nan 0.000 0.429 30 I N 1.864 122.473 120.570 0.065 0.000 2.534 30 I HA 0.204 4.374 4.170 0.000 0.000 0.286 30 I C -0.618 175.513 176.117 0.024 0.000 1.094 30 I CA -0.569 60.699 61.300 -0.053 0.000 1.055 30 I CB 2.288 40.095 38.000 -0.321 0.000 1.225 30 I HN 0.687 nan 8.210 nan 0.000 0.435 31 N N 5.228 124.000 118.700 0.120 0.000 3.188 31 N HA 0.032 4.772 4.740 0.000 0.000 0.279 31 N C -0.556 175.011 175.510 0.096 0.000 1.213 31 N CA -0.121 53.006 53.050 0.128 0.000 1.138 31 N CB 0.282 38.902 38.487 0.221 0.000 1.417 31 N HN 0.448 nan 8.380 nan 0.000 0.526 32 D N 1.312 121.729 120.400 0.028 0.000 2.352 32 D HA 0.022 4.662 4.640 0.000 0.000 0.245 32 D C 0.138 176.500 176.300 0.104 0.000 1.224 32 D CA 0.049 54.098 54.000 0.081 0.000 0.879 32 D CB 0.816 41.628 40.800 0.021 0.000 1.057 32 D HN 0.328 nan 8.370 nan 0.000 0.491 33 T N 2.367 117.002 114.554 0.135 0.000 3.118 33 T HA 0.045 4.395 4.350 0.000 0.000 0.269 33 T C 0.806 175.561 174.700 0.093 0.000 1.166 33 T CA 0.550 62.715 62.100 0.108 0.000 1.073 33 T CB 0.087 69.025 68.868 0.117 0.000 0.884 33 T HN 0.510 nan 8.240 nan 0.000 0.550 37 V N 0.380 120.325 119.914 0.053 0.000 2.649 37 V HA 0.030 4.150 4.120 0.000 0.000 0.248 37 V C 2.671 178.811 176.094 0.077 0.000 1.054 37 V CA 2.064 64.396 62.300 0.054 0.000 1.073 37 V CB -0.420 31.425 31.823 0.037 0.000 0.699 37 V HN 0.645 nan 8.190 nan 0.000 0.463 38 K N 0.146 120.590 120.400 0.072 0.000 2.007 38 K HA -0.154 4.166 4.320 0.000 0.000 0.206 38 K C 2.313 178.998 176.600 0.141 0.000 1.047 38 K CA 1.434 57.772 56.287 0.085 0.000 0.937 38 K CB -0.231 32.290 32.500 0.035 0.000 0.718 38 K HN 0.481 nan 8.250 nan 0.000 0.438 39 Q N 0.132 120.012 119.800 0.132 0.000 2.152 39 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 39 Q C 1.973 178.116 176.000 0.238 0.000 0.985 39 Q CA 1.725 57.633 55.803 0.175 0.000 0.863 39 Q CB -0.202 28.624 28.738 0.146 0.000 0.904 39 Q HN 0.333 nan 8.270 nan 0.000 0.422 40 A N -0.254 122.709 122.820 0.239 0.000 2.169 40 A HA -0.027 4.293 4.320 0.000 0.000 0.212 40 A C 2.009 179.780 177.584 0.312 0.000 1.153 40 A CA 1.106 53.352 52.037 0.348 0.000 0.756 40 A CB -0.055 19.064 19.000 0.198 0.000 0.813 40 A HN 0.258 nan 8.150 nan 0.000 0.471 41 S N -1.651 114.181 115.700 0.221 0.000 2.412 41 S HA -0.047 4.423 4.470 0.000 0.000 0.223 41 S C 1.964 176.682 174.600 0.196 0.000 1.048 41 S CA 1.009 59.317 58.200 0.180 0.000 0.954 41 S CB -0.435 62.847 63.200 0.136 0.000 0.840 41 S HN 0.696 nan 8.310 nan 0.000 0.503 42 H N 1.500 120.640 119.070 0.116 0.000 2.276 42 H HA 0.221 4.777 4.556 0.000 0.000 0.301 42 H C 1.750 177.163 175.328 0.140 0.000 1.073 42 H CA 1.996 58.128 56.048 0.139 0.000 1.311 42 H CB -0.471 29.392 29.762 0.169 0.000 1.379 42 H HN 0.306 nan 8.280 nan 0.000 0.494 43 L N -0.013 121.336 121.223 0.210 0.000 2.549 43 L HA -0.100 4.240 4.340 0.000 0.000 0.230 43 L C 1.386 178.320 176.870 0.108 0.000 1.162 43 L CA 0.245 55.156 54.840 0.118 0.000 0.834 43 L CB -0.054 42.083 42.059 0.131 0.000 0.947 43 L HN 0.272 nan 8.230 nan 0.000 0.452 44 L N -1.074 120.241 121.223 0.154 0.000 2.731 44 L HA 0.102 4.442 4.340 0.000 0.000 0.240 44 L C 1.706 178.759 176.870 0.306 0.000 1.120 44 L CA 0.825 55.812 54.840 0.245 0.000 0.913 44 L CB -0.002 42.216 42.059 0.265 0.000 1.213 44 L HN -0.040 nan 8.230 nan 0.000 0.515 45 K N -0.888 119.516 120.400 0.006 0.000 2.329 45 K HA 0.153 4.473 4.320 0.000 0.000 0.198 45 K C -0.657 175.563 176.600 -0.634 0.000 1.085 45 K CA 0.865 56.992 56.287 -0.267 0.000 0.961 45 K CB 0.087 32.271 32.500 -0.526 0.000 0.971 45 K HN 0.123 nan 8.250 nan 0.000 0.502 46 Y N 1.075 121.173 120.300 -0.337 0.000 2.345 46 Y HA 0.369 4.919 4.550 0.000 0.000 0.331 46 Y C -1.203 174.446 175.900 -0.418 0.000 0.959 46 Y CA -1.687 56.149 58.100 -0.440 0.000 1.204 46 Y CB 1.290 39.492 38.460 -0.430 0.000 1.135 46 Y HN -0.007 nan 8.280 nan 0.000 0.477 47 D N 0.497 120.627 120.400 -0.450 0.000 2.391 47 D HA 0.388 5.028 4.640 0.000 0.000 0.245 47 D C 0.462 176.658 176.300 -0.173 0.000 1.069 47 D CA -0.183 53.653 54.000 -0.274 0.000 0.831 47 D CB 1.543 42.164 40.800 -0.298 0.000 1.204 47 D HN 0.406 nan 8.370 nan 0.000 0.503 48 S N 1.324 116.984 115.700 -0.066 0.000 2.356 48 S HA -0.147 4.323 4.470 0.000 0.000 0.223 48 S C 1.732 176.312 174.600 -0.033 0.000 1.032 48 S CA 1.368 59.543 58.200 -0.041 0.000 1.005 48 S CB -0.125 63.076 63.200 0.001 0.000 0.867 48 S HN 0.646 nan 8.310 nan 0.000 0.449 49 T N 2.609 117.164 114.554 0.003 0.000 2.701 49 T HA 0.095 4.445 4.350 0.000 0.000 0.263 49 T C 1.483 176.183 174.700 -0.000 0.000 1.040 49 T CA 0.915 63.025 62.100 0.017 0.000 1.147 49 T CB -0.310 68.598 68.868 0.066 0.000 0.865 49 T HN 0.254 nan 8.240 nan 0.000 0.426 50 L N 0.930 122.172 121.223 0.032 0.000 2.627 50 L HA 0.301 4.641 4.340 0.000 0.000 0.232 50 L C 1.584 178.401 176.870 -0.089 0.000 1.150 50 L CA -0.313 54.562 54.840 0.059 0.000 0.917 50 L CB -1.287 41.017 42.059 0.407 0.000 1.104 50 L HN 0.462 nan 8.230 nan 0.000 0.445 51 G N 1.754 110.445 108.800 -0.181 0.000 2.601 51 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 51 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 51 G C 0.125 174.759 174.900 -0.443 0.000 1.289 51 G CA 0.122 45.091 45.100 -0.218 0.000 0.920 51 G HN 0.394 nan 8.290 nan 0.000 0.571 52 I N -2.156 118.258 120.570 -0.261 0.000 3.194 52 I HA 0.664 4.834 4.170 0.000 0.000 0.283 52 I C 0.030 175.965 176.117 -0.303 0.000 1.199 52 I CA -0.501 60.634 61.300 -0.275 0.000 1.328 52 I CB 0.470 38.449 38.000 -0.034 0.000 1.404 52 I HN 0.381 nan 8.210 nan 0.000 0.618 53 F N 1.147 121.040 119.950 -0.095 0.000 2.460 53 F HA 0.211 4.738 4.527 0.000 0.000 0.341 53 F C -0.204 175.544 175.800 -0.088 0.000 1.130 53 F CA -0.914 57.034 58.000 -0.087 0.000 0.962 53 F CB 1.480 40.419 39.000 -0.103 0.000 1.171 53 F HN 0.528 nan 8.300 nan 0.000 0.436 54 D N 4.136 124.639 120.400 0.171 0.000 2.489 54 D HA 0.413 5.053 4.640 0.000 0.000 0.237 54 D C -0.612 175.714 176.300 0.044 0.000 1.212 54 D CA 0.526 54.575 54.000 0.081 0.000 1.058 54 D CB 0.136 40.983 40.800 0.078 0.000 1.098 54 D HN 0.636 nan 8.370 nan 0.000 0.509 55 A N 3.426 126.246 122.820 0.000 0.000 1.715 55 A HA 0.142 4.462 4.320 0.000 0.000 0.273 55 A C -0.648 176.898 177.584 -0.062 0.000 1.136 55 A CA -0.952 51.046 52.037 -0.065 0.000 0.907 55 A CB -0.152 18.691 19.000 -0.261 0.000 1.152 55 A HN 0.256 nan 8.150 nan 0.000 0.375 56 D N 1.299 121.679 120.400 -0.033 0.000 2.899 56 D HA 0.186 4.826 4.640 0.000 0.000 0.254 56 D C 0.204 176.483 176.300 -0.035 0.000 1.320 56 D CA 1.313 55.296 54.000 -0.028 0.000 0.929 56 D CB 0.248 41.043 40.800 -0.009 0.000 1.148 56 D HN 0.280 nan 8.370 nan 0.000 0.571 57 V N 4.382 124.272 119.914 -0.041 0.000 2.333 57 V HA 0.324 4.444 4.120 0.000 0.000 0.274 57 V C 0.557 176.652 176.094 0.002 0.000 1.028 57 V CA -0.373 61.914 62.300 -0.022 0.000 0.851 57 V CB 0.827 32.640 31.823 -0.017 0.000 1.000 57 V HN 0.479 nan 8.190 nan 0.000 0.456 58 K N 6.616 127.025 120.400 0.015 0.000 2.213 58 K HA 0.784 5.104 4.320 0.000 0.000 0.254 58 K C -2.986 173.634 176.600 0.033 0.000 1.062 58 K CA -1.822 54.483 56.287 0.029 0.000 0.884 58 K CB 2.096 34.610 32.500 0.023 0.000 1.437 58 K HN 0.289 nan 8.250 nan 0.000 0.464 59 P HA 0.089 nan 4.420 nan 0.000 0.346 59 P C 0.775 178.087 177.300 0.020 0.000 1.306 59 P CA 0.192 63.309 63.100 0.030 0.000 0.778 59 P CB -0.203 31.516 31.700 0.031 0.000 1.710 60 G N 0.492 109.299 108.800 0.012 0.000 3.475 60 G HA2 -0.283 3.677 3.960 0.000 0.000 0.670 60 G HA3 -0.283 3.677 3.960 0.000 0.000 0.670 60 G C 0.478 175.385 174.900 0.012 0.000 0.911 60 G CA 1.321 46.427 45.100 0.011 0.000 0.746 60 G HN 0.687 nan 8.290 nan 0.000 1.236 61 E N -1.980 118.227 120.200 0.011 0.000 2.835 61 E HA 0.177 4.527 4.350 0.000 0.000 0.183 61 E C 0.752 177.358 176.600 0.011 0.000 0.934 61 E CA 0.606 57.014 56.400 0.012 0.000 1.324 61 E CB 0.823 30.529 29.700 0.011 0.000 1.038 61 E HN 0.376 nan 8.360 nan 0.000 0.481 62 T N -0.991 113.568 114.554 0.009 0.000 3.080 62 T HA 0.495 4.845 4.350 0.000 0.000 0.280 62 T C -0.138 174.566 174.700 0.006 0.000 0.926 62 T CA 0.562 62.666 62.100 0.007 0.000 0.883 62 T CB 0.671 69.542 68.868 0.006 0.000 1.194 62 T HN 0.206 nan 8.240 nan 0.000 0.541 63 A N 1.055 123.879 122.820 0.007 0.000 2.524 63 A HA 0.913 5.233 4.320 0.000 0.000 0.289 63 A C -1.436 176.152 177.584 0.007 0.000 1.248 63 A CA -0.930 51.110 52.037 0.004 0.000 0.712 63 A CB 1.047 20.050 19.000 0.005 0.000 1.312 63 A HN 0.654 nan 8.150 nan 0.000 0.441 64 I N -2.804 117.768 120.570 0.004 0.000 3.095 64 I HA 0.777 4.947 4.170 0.000 0.000 0.310 64 I C -0.474 175.647 176.117 0.007 0.000 1.196 64 I CA -0.689 60.618 61.300 0.011 0.000 0.985 64 I CB 2.017 40.028 38.000 0.019 0.000 1.250 64 I HN 0.550 nan 8.210 nan 0.000 0.446 65 S N 2.107 117.812 115.700 0.009 0.000 2.489 65 S HA 0.765 5.235 4.470 0.000 0.000 0.291 65 S C -0.737 173.860 174.600 -0.005 0.000 1.151 65 S CA -0.394 57.807 58.200 0.003 0.000 1.082 65 S CB 1.347 64.551 63.200 0.006 0.000 1.019 65 S HN 0.531 nan 8.310 nan 0.000 0.492 66 V N 4.360 124.265 119.914 -0.015 0.000 2.558 66 V HA 0.336 4.456 4.120 0.000 0.000 0.261 66 V C -1.050 175.023 176.094 -0.035 0.000 0.958 66 V CA -0.674 61.601 62.300 -0.041 0.000 0.852 66 V CB 0.431 32.220 31.823 -0.057 0.000 1.067 66 V HN 1.049 nan 8.190 nan 0.000 0.468 67 D N 2.862 123.249 120.400 -0.022 0.000 2.809 67 D HA -0.098 4.542 4.640 0.000 0.000 0.234 67 D C 1.297 177.606 176.300 0.015 0.000 1.111 67 D CA 2.142 56.146 54.000 0.007 0.000 0.726 67 D CB -1.225 39.601 40.800 0.042 0.000 1.089 67 D HN 1.202 nan 8.370 nan 0.000 0.436 68 G N -0.267 108.537 108.800 0.007 0.000 2.527 68 G HA2 -0.392 3.568 3.960 0.000 0.000 0.218 68 G HA3 -0.392 3.568 3.960 0.000 0.000 0.218 68 G C 0.421 175.324 174.900 0.004 0.000 1.177 68 G CA 0.169 45.273 45.100 0.007 0.000 0.695 68 G HN 0.578 nan 8.290 nan 0.000 0.517 69 K N 2.366 122.770 120.400 0.006 0.000 2.395 69 K HA 0.272 4.592 4.320 0.000 0.000 0.283 69 K C 1.009 177.607 176.600 -0.002 0.000 1.068 69 K CA 0.085 56.373 56.287 0.002 0.000 1.039 69 K CB -0.111 32.392 32.500 0.005 0.000 0.924 69 K HN 0.508 nan 8.250 nan 0.000 0.468 70 I N 5.310 125.879 120.570 -0.002 0.000 2.373 70 I HA 0.146 4.316 4.170 0.000 0.000 0.287 70 I C 0.179 176.294 176.117 -0.003 0.000 1.124 70 I CA -0.497 60.802 61.300 -0.001 0.000 1.273 70 I CB -0.674 37.328 38.000 0.002 0.000 1.578 70 I HN 0.517 nan 8.210 nan 0.000 0.572 71 I N 2.860 123.425 120.570 -0.008 0.000 2.872 71 I HA -0.073 4.097 4.170 0.000 0.000 0.291 71 I C 0.793 176.903 176.117 -0.011 0.000 1.216 71 I CA 0.494 61.786 61.300 -0.013 0.000 1.424 71 I CB 0.965 38.951 38.000 -0.023 0.000 1.351 71 I HN 0.673 nan 8.210 nan 0.000 0.592 72 Q N 5.017 124.816 119.800 -0.003 0.000 2.722 72 Q HA 0.241 4.581 4.340 0.000 0.000 0.214 72 Q C -1.065 174.927 176.000 -0.012 0.000 1.109 72 Q CA 0.130 55.937 55.803 0.006 0.000 1.066 72 Q CB 0.690 29.447 28.738 0.033 0.000 1.290 72 Q HN 0.449 nan 8.270 nan 0.000 0.620 73 V N 2.428 122.340 119.914 -0.004 0.000 2.881 73 V HA 0.210 4.330 4.120 0.000 0.000 0.254 73 V C -0.089 176.003 176.094 -0.003 0.000 0.880 73 V CA -0.208 62.078 62.300 -0.024 0.000 0.926 73 V CB 0.359 32.167 31.823 -0.025 0.000 1.033 73 V HN 0.737 nan 8.190 nan 0.000 0.501 74 V N 0.866 120.786 119.914 0.011 0.000 4.037 74 V HA 0.790 4.910 4.120 0.000 0.000 0.263 74 V C 0.576 176.667 176.094 -0.004 0.000 0.880 74 V CA 0.504 62.803 62.300 -0.003 0.000 0.823 74 V CB 1.442 33.250 31.823 -0.024 0.000 1.171 74 V HN 1.057 nan 8.190 nan 0.000 0.378 75 S N 1.559 117.248 115.700 -0.017 0.000 2.532 75 S HA 0.246 4.716 4.470 0.000 0.000 0.184 75 S C -1.167 173.427 174.600 -0.011 0.000 0.639 75 S CA -0.427 57.775 58.200 0.003 0.000 0.834 75 S CB -0.986 62.221 63.200 0.012 0.000 1.421 75 S HN 1.269 nan 8.310 nan 0.000 0.444 76 N N 2.057 120.751 118.700 -0.010 0.000 2.431 76 N HA 0.356 5.096 4.740 0.000 0.000 0.275 76 N C 0.422 175.943 175.510 0.018 0.000 1.091 76 N CA -0.581 52.458 53.050 -0.020 0.000 0.922 76 N CB 1.542 39.981 38.487 -0.080 0.000 1.666 76 N HN 0.538 nan 8.380 nan 0.000 0.484 77 R N 0.606 121.134 120.500 0.046 0.000 2.236 77 R HA 0.099 4.439 4.340 0.000 0.000 0.208 77 R C 0.160 176.536 176.300 0.126 0.000 1.036 77 R CA 0.427 56.594 56.100 0.113 0.000 1.001 77 R CB 0.104 30.465 30.300 0.101 0.000 0.896 77 R HN 0.357 nan 8.270 nan 0.000 0.464 78 N N 0.982 119.690 118.700 0.013 0.000 2.439 78 N HA 0.100 4.840 4.740 0.000 0.000 0.249 78 N C -2.122 173.269 175.510 -0.199 0.000 1.003 78 N CA -1.939 51.076 53.050 -0.059 0.000 0.942 78 N CB 1.770 40.221 38.487 -0.060 0.000 1.115 78 N HN -0.182 nan 8.380 nan 0.000 0.505 79 P HA -0.152 nan 4.420 nan 0.000 0.217 79 P C 1.359 178.397 177.300 -0.437 0.000 1.148 79 P CA 1.273 64.059 63.100 -0.523 0.000 0.828 79 P CB 0.281 31.329 31.700 -1.086 0.000 0.783 80 S N -0.739 114.762 115.700 -0.333 0.000 2.399 80 S HA -0.102 4.368 4.470 0.000 0.000 0.231 80 S C 1.769 176.228 174.600 -0.235 0.000 1.022 80 S CA 1.041 59.098 58.200 -0.237 0.000 0.983 80 S CB -1.553 61.550 63.200 -0.161 0.000 0.803 80 S HN 0.117 nan 8.310 nan 0.000 0.480 81 L N 0.874 121.950 121.223 -0.245 0.000 2.492 81 L HA 0.276 4.616 4.340 0.000 0.000 0.223 81 L C 0.463 177.131 176.870 -0.336 0.000 1.132 81 L CA -0.047 54.657 54.840 -0.226 0.000 0.850 81 L CB -0.718 41.242 42.059 -0.164 0.000 0.966 81 L HN 0.260 nan 8.230 nan 0.000 0.454 82 L N 2.904 123.799 121.223 -0.548 0.000 2.499 82 L HA 0.063 4.403 4.340 0.000 0.000 0.273 82 L C -1.491 174.870 176.870 -0.849 0.000 1.195 82 L CA -1.281 52.985 54.840 -0.957 0.000 0.882 82 L CB -0.200 40.804 42.059 -1.758 0.000 1.133 82 L HN -0.117 nan 8.230 nan 0.000 0.483 83 P HA -0.076 nan 4.420 nan 0.000 0.232 83 P C 0.350 177.761 177.300 0.185 0.000 1.738 83 P CA 0.350 63.359 63.100 -0.152 0.000 0.948 83 P CB -0.307 31.354 31.700 -0.065 0.000 1.943 84 W N 0.516 121.826 121.300 0.016 0.000 2.576 84 W HA 0.105 4.765 4.660 0.000 0.000 0.270 84 W C 2.091 178.626 176.519 0.027 0.000 1.255 84 W CA -0.267 57.094 57.345 0.027 0.000 1.314 84 W CB 0.027 29.513 29.460 0.043 0.000 1.101 84 W HN 0.105 nan 8.180 nan 0.000 0.595 85 K N 1.030 121.579 120.400 0.248 0.000 2.444 85 K HA -0.030 4.290 4.320 0.000 0.000 0.193 85 K C 1.168 177.834 176.600 0.110 0.000 1.024 85 K CA 0.696 57.074 56.287 0.151 0.000 1.077 85 K CB 0.233 32.793 32.500 0.101 0.000 0.833 85 K HN 0.147 nan 8.250 nan 0.000 0.517 86 E N -0.314 119.956 120.200 0.116 0.000 2.162 86 E HA -0.014 4.336 4.350 0.000 0.000 0.193 86 E C 0.907 177.559 176.600 0.087 0.000 0.953 86 E CA 0.343 56.791 56.400 0.081 0.000 0.849 86 E CB 0.310 30.045 29.700 0.059 0.000 0.810 86 E HN 0.074 nan 8.360 nan 0.000 0.470 87 L N -0.116 121.181 121.223 0.125 0.000 2.591 87 L HA 0.269 4.609 4.340 0.000 0.000 0.228 87 L C 1.234 178.149 176.870 0.074 0.000 1.133 87 L CA 0.739 55.639 54.840 0.100 0.000 0.880 87 L CB 0.002 42.142 42.059 0.133 0.000 1.033 87 L HN 0.246 nan 8.230 nan 0.000 0.450 88 G N 0.018 108.873 108.800 0.091 0.000 2.198 88 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 88 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 88 G C 0.403 175.320 174.900 0.029 0.000 1.025 88 G CA -0.245 44.894 45.100 0.066 0.000 0.769 88 G HN 0.153 nan 8.290 nan 0.000 0.507 89 I N 1.009 121.592 120.570 0.021 0.000 2.919 89 I HA -0.007 4.163 4.170 0.000 0.000 0.299 89 I C 1.179 177.239 176.117 -0.095 0.000 1.221 89 I CA 0.405 61.630 61.300 -0.125 0.000 1.424 89 I CB 0.134 37.928 38.000 -0.345 0.000 1.358 89 I HN 0.194 nan 8.210 nan 0.000 0.551 90 D N 5.620 125.928 120.400 -0.153 0.000 2.232 90 D HA 0.147 4.787 4.640 0.000 0.000 0.220 90 D C 0.743 177.014 176.300 -0.047 0.000 0.982 90 D CA 0.991 54.925 54.000 -0.111 0.000 0.892 90 D CB 0.792 41.282 40.800 -0.517 0.000 1.040 90 D HN 0.505 nan 8.370 nan 0.000 0.463 91 I N 1.463 121.920 120.570 -0.188 0.000 2.418 91 I HA 0.247 4.417 4.170 0.000 0.000 0.287 91 I C -1.304 174.667 176.117 -0.243 0.000 1.008 91 I CA -0.561 60.665 61.300 -0.123 0.000 1.104 91 I CB 1.812 39.762 38.000 -0.085 0.000 1.264 91 I HN -0.343 nan 8.210 nan 0.000 0.438 92 V N 7.952 127.697 119.914 -0.281 0.000 2.472 92 V HA 0.389 4.509 4.120 0.000 0.000 0.290 92 V C 0.215 176.128 176.094 -0.302 0.000 1.037 92 V CA -0.723 61.338 62.300 -0.398 0.000 0.908 92 V CB 1.560 33.061 31.823 -0.535 0.000 0.985 92 V HN 0.476 nan 8.190 nan 0.000 0.454 93 I N 3.718 124.120 120.570 -0.279 0.000 2.312 93 I HA 0.292 4.462 4.170 0.000 0.000 0.291 93 I C 0.570 176.578 176.117 -0.181 0.000 1.031 93 I CA -0.394 60.743 61.300 -0.271 0.000 1.293 93 I CB 0.850 38.623 38.000 -0.379 0.000 1.403 93 I HN 0.588 nan 8.210 nan 0.000 0.484 94 E N 5.581 125.692 120.200 -0.149 0.000 1.865 94 E HA 0.307 4.657 4.350 0.000 0.000 0.269 94 E C 0.760 177.391 176.600 0.051 0.000 1.177 94 E CA -0.053 56.325 56.400 -0.038 0.000 0.932 94 E CB 0.916 30.622 29.700 0.010 0.000 1.066 94 E HN 0.771 nan 8.360 nan 0.000 0.405 95 G N 1.924 110.783 108.800 0.099 0.000 4.331 95 G HA2 -0.017 3.943 3.960 0.000 0.000 0.299 95 G HA3 -0.017 3.943 3.960 0.000 0.000 0.299 95 G C 1.014 176.009 174.900 0.159 0.000 1.158 95 G CA 0.076 45.248 45.100 0.120 0.000 0.916 95 G HN 0.435 nan 8.290 nan 0.000 0.553 96 T N -4.110 110.559 114.554 0.191 0.000 3.037 96 T HA 0.313 4.663 4.350 0.000 0.000 0.252 96 T C 2.128 176.862 174.700 0.057 0.000 1.073 96 T CA 1.146 63.347 62.100 0.168 0.000 1.091 96 T CB 0.175 69.210 68.868 0.278 0.000 0.935 96 T HN 1.207 nan 8.240 nan 0.000 0.488 97 G N 1.093 109.929 108.800 0.061 0.000 2.189 97 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 97 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 97 G C 0.882 175.739 174.900 -0.071 0.000 0.975 97 G CA 0.891 45.997 45.100 0.010 0.000 0.644 97 G HN 1.530 nan 8.290 nan 0.000 0.537 98 V N -3.877 115.919 119.914 -0.196 0.000 3.528 98 V HA 0.719 4.839 4.120 0.000 0.000 0.294 98 V C 0.514 176.235 176.094 -0.621 0.000 1.404 98 V CA 0.042 62.081 62.300 -0.435 0.000 1.065 98 V CB -0.298 31.155 31.823 -0.616 0.000 0.904 98 V HN 0.332 nan 8.190 nan 0.000 0.435 99 F N 1.111 121.114 119.950 0.089 0.000 2.564 99 F HA 0.513 5.040 4.527 0.000 0.000 0.329 99 F C 1.015 176.876 175.800 0.102 0.000 1.458 99 F CA -0.573 57.492 58.000 0.109 0.000 1.117 99 F CB 1.313 40.431 39.000 0.196 0.000 1.383 99 F HN 0.017 nan 8.300 nan 0.000 0.571 100 V N -3.633 116.382 119.914 0.168 0.000 3.608 100 V HA 0.139 4.259 4.120 0.000 0.000 0.269 100 V C 0.537 176.694 176.094 0.104 0.000 1.245 100 V CA 0.334 62.705 62.300 0.118 0.000 1.138 100 V CB 0.059 31.917 31.823 0.060 0.000 0.841 100 V HN 0.389 nan 8.190 nan 0.000 0.451 101 D N 0.347 120.819 120.400 0.120 0.000 2.268 101 D HA 0.280 4.920 4.640 0.000 0.000 0.249 101 D C 0.944 177.309 176.300 0.108 0.000 1.008 101 D CA -0.651 53.404 54.000 0.092 0.000 0.939 101 D CB 2.203 43.049 40.800 0.076 0.000 1.170 101 D HN -0.009 nan 8.370 nan 0.000 0.468 102 R N 0.887 121.434 120.500 0.078 0.000 2.105 102 R HA -0.173 4.167 4.340 0.000 0.000 0.239 102 R C 1.947 178.292 176.300 0.074 0.000 1.135 102 R CA 1.441 57.585 56.100 0.075 0.000 0.967 102 R CB -0.039 30.291 30.300 0.050 0.000 0.861 102 R HN 0.620 nan 8.270 nan 0.000 0.442 103 E N -0.263 119.977 120.200 0.067 0.000 2.058 103 E HA -0.164 4.186 4.350 0.000 0.000 0.194 103 E C 1.967 178.604 176.600 0.060 0.000 0.997 103 E CA 1.467 57.899 56.400 0.054 0.000 0.801 103 E CB -0.150 29.581 29.700 0.052 0.000 0.746 103 E HN 0.434 nan 8.360 nan 0.000 0.450 104 G N 0.340 109.218 108.800 0.130 0.000 2.394 104 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 104 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 104 G C 1.621 176.544 174.900 0.038 0.000 1.165 104 G CA 0.642 45.858 45.100 0.195 0.000 0.784 104 G HN 0.391 nan 8.290 nan 0.000 0.535 105 A N 0.715 123.640 122.820 0.175 0.000 2.121 105 A HA 0.245 4.565 4.320 0.000 0.000 0.218 105 A C 2.529 180.231 177.584 0.197 0.000 1.154 105 A CA 1.778 53.980 52.037 0.275 0.000 0.679 105 A CB -0.605 18.533 19.000 0.230 0.000 0.795 105 A HN 0.451 nan 8.150 nan 0.000 0.458 106 G N -0.097 108.742 108.800 0.066 0.000 2.403 106 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 106 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 106 G C 1.522 176.410 174.900 -0.021 0.000 1.154 106 G CA 0.771 45.896 45.100 0.043 0.000 0.784 106 G HN 0.561 nan 8.290 nan 0.000 0.538 107 K N -0.068 120.232 120.400 -0.167 0.000 2.228 107 K HA -0.174 4.146 4.320 0.000 0.000 0.205 107 K C 2.097 178.562 176.600 -0.224 0.000 1.045 107 K CA 1.267 57.395 56.287 -0.265 0.000 0.931 107 K CB -0.209 32.010 32.500 -0.467 0.000 0.727 107 K HN 0.423 nan 8.250 nan 0.000 0.458 108 H N 0.441 119.543 119.070 0.054 0.000 2.284 108 H HA -0.063 4.493 4.556 0.000 0.000 0.304 108 H C 2.194 177.701 175.328 0.299 0.000 1.069 108 H CA 0.939 57.149 56.048 0.271 0.000 1.327 108 H CB -0.342 29.549 29.762 0.216 0.000 1.387 108 H HN 0.080 nan 8.280 nan 0.000 0.498 109 I N 2.102 122.841 120.570 0.282 0.000 2.286 109 I HA -0.201 3.969 4.170 0.000 0.000 0.248 109 I C 0.488 176.696 176.117 0.150 0.000 1.115 109 I CA 1.310 62.724 61.300 0.190 0.000 1.392 109 I CB -0.670 37.405 38.000 0.125 0.000 1.065 109 I HN 0.251 nan 8.210 nan 0.000 0.418 110 E N 0.668 120.928 120.200 0.100 0.000 2.528 110 E HA 0.166 4.516 4.350 0.000 0.000 0.237 110 E C 0.822 177.446 176.600 0.041 0.000 1.408 110 E CA 0.368 56.797 56.400 0.048 0.000 1.571 110 E CB -0.085 29.617 29.700 0.004 0.000 1.395 110 E HN 0.521 nan 8.360 nan 0.000 0.438 111 A N -0.647 122.237 122.820 0.108 0.000 2.692 111 A HA 0.444 4.764 4.320 0.000 0.000 0.175 111 A C 1.315 179.007 177.584 0.180 0.000 1.537 111 A CA 0.163 52.247 52.037 0.078 0.000 1.134 111 A CB 0.641 19.619 19.000 -0.037 0.000 1.419 111 A HN 0.366 nan 8.150 nan 0.000 0.514 112 G N -1.287 107.662 108.800 0.249 0.000 2.613 112 G HA2 0.398 4.358 3.960 0.000 0.000 0.199 112 G HA3 0.398 4.358 3.960 0.000 0.000 0.199 112 G C 0.414 175.465 174.900 0.251 0.000 0.991 112 G CA 0.322 45.571 45.100 0.248 0.000 0.756 112 G HN 1.596 nan 8.290 nan 0.000 0.515 113 A N 0.424 123.415 122.820 0.285 0.000 2.354 113 A HA 0.736 5.056 4.320 0.000 0.000 0.269 113 A C 1.044 178.713 177.584 0.141 0.000 1.109 113 A CA 0.584 52.685 52.037 0.107 0.000 0.800 113 A CB 0.558 19.581 19.000 0.039 0.000 1.045 113 A HN 0.281 nan 8.150 nan 0.000 0.489 114 K N 0.323 120.822 120.400 0.166 0.000 2.348 114 K HA 0.161 4.481 4.320 0.000 0.000 0.194 114 K C 0.463 177.187 176.600 0.207 0.000 1.052 114 K CA 0.635 57.060 56.287 0.231 0.000 1.004 114 K CB 0.410 33.189 32.500 0.464 0.000 0.873 114 K HN 0.654 nan 8.250 nan 0.000 0.523 115 K N 0.342 120.869 120.400 0.211 0.000 2.555 115 K HA 0.385 4.705 4.320 0.000 0.000 0.279 115 K C -1.889 174.762 176.600 0.085 0.000 0.986 115 K CA -0.713 55.684 56.287 0.183 0.000 0.880 115 K CB 2.511 35.209 32.500 0.330 0.000 1.474 115 K HN -0.241 nan 8.250 nan 0.000 0.433 116 V N 3.697 123.653 119.914 0.071 0.000 2.555 116 V HA 0.277 4.397 4.120 0.000 0.000 0.283 116 V C -0.501 175.597 176.094 0.007 0.000 1.020 116 V CA -0.729 61.568 62.300 -0.005 0.000 0.883 116 V CB 1.154 32.985 31.823 0.013 0.000 1.030 116 V HN 0.669 nan 8.190 nan 0.000 0.448 117 I N 2.793 123.339 120.570 -0.040 0.000 2.281 117 I HA 0.561 4.731 4.170 0.000 0.000 0.293 117 I C -0.090 175.992 176.117 -0.058 0.000 1.085 117 I CA -0.083 61.199 61.300 -0.030 0.000 1.257 117 I CB 0.562 38.522 38.000 -0.068 0.000 1.430 117 I HN 0.396 nan 8.210 nan 0.000 0.489 118 I N 6.507 127.077 120.570 0.001 0.000 2.421 118 I HA 0.014 4.184 4.170 0.000 0.000 0.291 118 I C 1.278 177.429 176.117 0.056 0.000 1.089 118 I CA -0.108 61.207 61.300 0.025 0.000 1.354 118 I CB 0.986 39.025 38.000 0.064 0.000 1.413 118 I HN 0.680 nan 8.210 nan 0.000 0.513 119 T N 3.377 117.967 114.554 0.060 0.000 4.210 119 T HA 0.497 4.847 4.350 0.000 0.000 0.229 119 T C 0.172 175.036 174.700 0.273 0.000 0.813 119 T CA -0.276 61.949 62.100 0.209 0.000 0.888 119 T CB -0.550 68.430 68.868 0.185 0.000 1.327 119 T HN 0.747 nan 8.240 nan 0.000 0.739 120 A N 0.795 123.722 122.820 0.178 0.000 2.490 120 A HA 0.726 5.046 4.320 0.000 0.000 0.292 120 A C -3.029 174.589 177.584 0.057 0.000 1.047 120 A CA -1.600 50.479 52.037 0.070 0.000 0.632 120 A CB 0.226 19.247 19.000 0.036 0.000 1.323 120 A HN 0.243 nan 8.150 nan 0.000 0.448 121 P HA 0.250 nan 4.420 nan 0.000 0.300 121 P C -0.818 176.491 177.300 0.016 0.000 1.294 121 P CA 0.055 63.160 63.100 0.009 0.000 0.757 121 P CB 0.337 32.030 31.700 -0.011 0.000 1.377 122 K N -0.041 120.371 120.400 0.019 0.000 2.579 122 K HA 0.466 4.786 4.320 0.000 0.000 0.250 122 K C 0.621 177.227 176.600 0.009 0.000 0.952 122 K CA 0.136 56.432 56.287 0.015 0.000 0.857 122 K CB 1.015 33.531 32.500 0.026 0.000 1.123 122 K HN 0.753 nan 8.250 nan 0.000 0.433 123 G N 4.044 112.844 108.800 0.001 0.000 3.377 123 G HA2 -0.336 3.624 3.960 0.000 0.000 0.304 123 G HA3 -0.336 3.624 3.960 0.000 0.000 0.304 123 G C -0.166 174.729 174.900 -0.009 0.000 1.366 123 G CA 0.582 45.681 45.100 -0.002 0.000 1.020 123 G HN 0.560 nan 8.290 nan 0.000 0.621 124 D N 1.135 121.531 120.400 -0.006 0.000 2.456 124 D HA 0.608 5.248 4.640 0.000 0.000 0.287 124 D C -0.161 176.130 176.300 -0.015 0.000 1.186 124 D CA -0.355 53.637 54.000 -0.014 0.000 0.916 124 D CB -0.222 40.572 40.800 -0.009 0.000 1.029 124 D HN 0.471 nan 8.370 nan 0.000 0.498 125 I N 2.403 122.956 120.570 -0.028 0.000 2.465 125 I HA 0.351 4.521 4.170 0.000 0.000 0.291 125 I C -2.098 173.964 176.117 -0.092 0.000 1.014 125 I CA -2.572 58.709 61.300 -0.032 0.000 1.093 125 I CB 2.289 40.283 38.000 -0.009 0.000 1.267 125 I HN 0.089 nan 8.210 nan 0.000 0.431 126 P HA 0.013 nan 4.420 nan 0.000 0.258 126 P C -0.815 176.178 177.300 -0.511 0.000 1.187 126 P CA 0.324 63.233 63.100 -0.319 0.000 0.767 126 P CB 0.193 31.789 31.700 -0.174 0.000 0.770 127 T N 4.503 118.727 114.554 -0.551 0.000 2.770 127 T HA 0.357 4.707 4.350 0.000 0.000 0.297 127 T C -0.555 173.863 174.700 -0.470 0.000 0.997 127 T CA -0.113 61.755 62.100 -0.386 0.000 0.949 127 T CB -0.113 68.656 68.868 -0.166 0.000 0.941 127 T HN 0.099 nan 8.240 nan 0.000 0.457 128 Y N 1.637 121.972 120.300 0.058 0.000 2.352 128 Y HA 0.579 5.129 4.550 0.000 0.000 0.339 128 Y C -0.033 175.888 175.900 0.035 0.000 0.992 128 Y CA -1.363 56.770 58.100 0.054 0.000 1.100 128 Y CB 1.408 39.911 38.460 0.073 0.000 1.192 128 Y HN 0.261 nan 8.280 nan 0.000 0.458 129 V N 4.451 124.488 119.914 0.205 0.000 2.376 129 V HA 0.253 4.373 4.120 0.000 0.000 0.287 129 V C -0.479 175.670 176.094 0.093 0.000 1.015 129 V CA -1.126 61.245 62.300 0.118 0.000 0.834 129 V CB 1.413 33.286 31.823 0.085 0.000 1.001 129 V HN 0.581 nan 8.190 nan 0.000 0.428 130 V N 5.229 125.179 119.914 0.060 0.000 2.557 130 V HA 0.372 4.492 4.120 0.000 0.000 0.301 130 V C 1.531 177.657 176.094 0.053 0.000 1.026 130 V CA 1.723 64.046 62.300 0.039 0.000 1.137 130 V CB 0.036 31.864 31.823 0.008 0.000 0.917 130 V HN 1.270 nan 8.190 nan 0.000 0.484 131 G N 3.266 112.098 108.800 0.053 0.000 2.232 131 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 131 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 131 G C 0.350 175.287 174.900 0.061 0.000 0.996 131 G CA 0.283 45.421 45.100 0.064 0.000 0.626 131 G HN 0.639 nan 8.290 nan 0.000 0.509 132 V N 0.656 120.606 119.914 0.061 0.000 3.097 132 V HA 0.242 4.362 4.120 0.000 0.000 0.223 132 V C 1.501 177.635 176.094 0.066 0.000 1.199 132 V CA 1.851 64.185 62.300 0.056 0.000 1.260 132 V CB 0.176 32.028 31.823 0.048 0.000 1.155 132 V HN 0.664 nan 8.190 nan 0.000 0.509 133 N N 0.087 118.844 118.700 0.096 0.000 2.240 133 N HA 0.326 5.066 4.740 0.000 0.000 0.240 133 N C 1.138 176.742 175.510 0.158 0.000 1.277 133 N CA 0.565 53.692 53.050 0.129 0.000 0.873 133 N CB 0.873 39.458 38.487 0.164 0.000 1.222 133 N HN 0.270 nan 8.380 nan 0.000 0.507 134 A N 1.661 124.542 122.820 0.103 0.000 2.076 134 A HA -0.246 4.074 4.320 0.000 0.000 0.220 134 A C 1.649 179.191 177.584 -0.070 0.000 1.160 134 A CA 1.931 53.988 52.037 0.033 0.000 0.653 134 A CB -0.493 18.516 19.000 0.014 0.000 0.801 134 A HN 0.595 nan 8.150 nan 0.000 0.455 135 D N 0.415 120.805 120.400 -0.017 0.000 2.178 135 D HA 0.028 4.668 4.640 0.000 0.000 0.202 135 D C 1.565 177.836 176.300 -0.047 0.000 0.974 135 D CA 1.106 55.093 54.000 -0.021 0.000 0.841 135 D CB -0.670 40.133 40.800 0.005 0.000 0.953 135 D HN 0.386 nan 8.370 nan 0.000 0.478 136 A N -0.371 122.424 122.820 -0.041 0.000 2.248 136 A HA -0.060 4.260 4.320 0.000 0.000 0.210 136 A C 0.468 177.929 177.584 -0.206 0.000 1.174 136 A CA -0.120 51.909 52.037 -0.014 0.000 0.750 136 A CB -1.354 17.758 19.000 0.186 0.000 0.780 136 A HN 0.408 nan 8.150 nan 0.000 0.478 137 Y N 1.309 121.202 120.300 -0.679 0.000 2.721 137 Y HA 0.230 4.780 4.550 0.000 0.000 0.329 137 Y C 0.600 176.354 175.900 -0.244 0.000 1.211 137 Y CA 0.183 57.799 58.100 -0.807 0.000 1.512 137 Y CB 0.194 38.269 38.460 -0.641 0.000 1.249 137 Y HN 0.070 nan 8.280 nan 0.000 0.549 138 S N 5.074 120.292 115.700 -0.803 0.000 2.422 138 S HA 0.100 4.570 4.470 0.000 0.000 0.308 138 S C 0.638 174.627 174.600 -1.019 0.000 1.097 138 S CA -0.712 57.109 58.200 -0.632 0.000 1.099 138 S CB 0.037 63.081 63.200 -0.260 0.000 0.976 138 S HN 0.890 nan 8.310 nan 0.000 0.471 139 H N 3.701 122.262 119.070 -0.848 0.000 2.554 139 H HA 0.010 4.566 4.556 0.000 0.000 0.292 139 H C -0.353 174.783 175.328 -0.320 0.000 1.066 139 H CA 1.290 57.031 56.048 -0.512 0.000 1.206 139 H CB -0.031 29.615 29.762 -0.193 0.000 1.351 139 H HN 0.521 nan 8.280 nan 0.000 0.598 140 D N 0.794 120.952 120.400 -0.403 0.000 2.656 140 D HA 0.145 4.785 4.640 0.000 0.000 0.303 140 D C -0.725 175.472 176.300 -0.172 0.000 1.199 140 D CA -0.137 53.667 54.000 -0.326 0.000 0.797 140 D CB 0.227 40.844 40.800 -0.305 0.000 1.170 140 D HN 0.453 nan 8.370 nan 0.000 0.509 141 E N 1.527 121.675 120.200 -0.087 0.000 2.580 141 E HA 0.144 4.494 4.350 0.000 0.000 0.248 141 E C -1.701 174.952 176.600 0.088 0.000 1.018 141 E CA -1.530 54.886 56.400 0.026 0.000 0.775 141 E CB 2.318 32.085 29.700 0.112 0.000 1.378 141 E HN 0.005 nan 8.360 nan 0.000 0.401 142 P HA -0.127 nan 4.420 nan 0.000 0.219 142 P C 0.182 177.541 177.300 0.099 0.000 1.146 142 P CA 1.121 64.259 63.100 0.063 0.000 0.808 142 P CB 0.730 32.450 31.700 0.033 0.000 0.779 143 I N 0.599 121.227 120.570 0.097 0.000 2.497 143 I HA 0.312 4.482 4.170 0.000 0.000 0.284 143 I C 0.585 176.760 176.117 0.097 0.000 1.060 143 I CA -1.073 60.285 61.300 0.097 0.000 1.071 143 I CB 1.863 39.913 38.000 0.084 0.000 1.216 143 I HN -0.167 nan 8.210 nan 0.000 0.442 144 I N 1.545 122.185 120.570 0.116 0.000 3.654 144 I HA 0.810 4.980 4.170 0.000 0.000 0.278 144 I C -0.274 175.873 176.117 0.050 0.000 1.193 144 I CA -0.829 60.530 61.300 0.099 0.000 1.087 144 I CB 2.043 40.206 38.000 0.272 0.000 1.372 144 I HN 0.446 nan 8.210 nan 0.000 0.507 145 S N 0.291 116.002 115.700 0.018 0.000 2.533 145 S HA 0.322 4.792 4.470 0.000 0.000 0.271 145 S C -0.600 174.033 174.600 0.055 0.000 1.143 145 S CA -0.692 57.524 58.200 0.027 0.000 0.891 145 S CB 1.541 64.739 63.200 -0.003 0.000 1.105 145 S HN 0.744 nan 8.310 nan 0.000 0.468 146 N N 2.344 121.101 118.700 0.095 0.000 2.251 146 N HA 0.334 5.074 4.740 0.000 0.000 0.217 146 N C 0.737 176.391 175.510 0.241 0.000 1.124 146 N CA 0.827 53.949 53.050 0.120 0.000 0.843 146 N CB 0.118 38.614 38.487 0.014 0.000 1.024 146 N HN 0.997 nan 8.380 nan 0.000 0.501 147 A N 0.302 123.216 122.820 0.156 0.000 5.823 147 A HA -0.227 4.093 4.320 0.000 0.000 0.273 147 A C 0.210 177.853 177.584 0.098 0.000 2.094 147 A CA 0.978 53.082 52.037 0.111 0.000 0.713 147 A CB -2.053 17.003 19.000 0.093 0.000 1.132 147 A HN 0.756 nan 8.150 nan 0.000 0.363 148 S N -1.942 113.757 115.700 -0.002 0.000 2.671 148 S HA 0.534 5.004 4.470 0.000 0.000 0.299 148 S C 1.263 175.732 174.600 -0.218 0.000 1.116 148 S CA 0.334 58.400 58.200 -0.224 0.000 0.912 148 S CB 1.014 64.129 63.200 -0.142 0.000 1.130 148 S HN 2.409 nan 8.310 nan 0.000 0.501 149 C N 0.345 119.431 119.300 -0.357 0.000 2.403 149 C HA -0.043 4.417 4.460 0.000 0.000 0.277 149 C C 2.454 177.433 174.990 -0.018 0.000 1.248 149 C CA 1.408 60.426 59.018 -0.000 0.000 1.762 149 C CB -2.416 25.458 27.740 0.224 0.000 2.014 149 C HN 0.919 nan 8.230 nan 0.000 0.486 150 T N 1.657 116.196 114.554 -0.025 0.000 2.588 150 T HA -0.150 4.200 4.350 0.000 0.000 0.261 150 T C 1.801 176.377 174.700 -0.206 0.000 1.069 150 T CA 2.433 64.441 62.100 -0.153 0.000 1.172 150 T CB -1.141 67.711 68.868 -0.027 0.000 0.863 150 T HN 0.635 nan 8.240 nan 0.000 0.408 151 T N 2.137 116.629 114.554 -0.105 0.000 2.897 151 T HA -0.102 4.248 4.350 0.000 0.000 0.271 151 T C 1.856 176.520 174.700 -0.060 0.000 1.084 151 T CA 1.148 63.199 62.100 -0.082 0.000 1.123 151 T CB -0.473 68.371 68.868 -0.041 0.000 0.865 151 T HN 0.298 nan 8.240 nan 0.000 0.496 152 N N -0.110 118.575 118.700 -0.026 0.000 2.331 152 N HA 0.000 4.740 4.740 0.000 0.000 0.180 152 N C 1.927 177.425 175.510 -0.020 0.000 1.019 152 N CA 0.541 53.617 53.050 0.043 0.000 0.881 152 N CB -0.348 38.258 38.487 0.199 0.000 0.972 152 N HN 0.454 nan 8.380 nan 0.000 0.435 153 C N -0.477 118.717 119.300 -0.176 0.000 2.576 153 C HA 0.176 4.636 4.460 0.000 0.000 0.281 153 C C 2.323 177.296 174.990 -0.028 0.000 1.292 153 C CA 0.105 59.014 59.018 -0.181 0.000 1.697 153 C CB -1.056 26.290 27.740 -0.657 0.000 2.109 153 C HN 0.279 nan 8.230 nan 0.000 0.497 154 L N 2.394 123.534 121.223 -0.139 0.000 1.971 154 L HA -0.071 4.269 4.340 0.000 0.000 0.215 154 L C 2.991 179.601 176.870 -0.434 0.000 1.072 154 L CA 2.663 57.310 54.840 -0.322 0.000 0.758 154 L CB -1.419 40.457 42.059 -0.304 0.000 0.889 154 L HN 0.494 nan 8.230 nan 0.000 0.433 155 A N -0.116 122.571 122.820 -0.221 0.000 1.894 155 A HA -0.259 4.061 4.320 0.000 0.000 0.220 155 A C 0.203 177.738 177.584 -0.082 0.000 1.237 155 A CA 2.695 54.647 52.037 -0.142 0.000 0.660 155 A CB -2.250 16.716 19.000 -0.057 0.000 0.835 155 A HN 0.365 nan 8.150 nan 0.000 0.461 156 P HA -0.159 nan 4.420 nan 0.000 0.218 156 P C 1.168 178.575 177.300 0.177 0.000 1.146 156 P CA 1.661 64.819 63.100 0.095 0.000 0.813 156 P CB -0.134 31.642 31.700 0.128 0.000 0.778 157 F N -4.029 115.940 119.950 0.031 0.000 2.727 157 F HA 0.230 4.757 4.527 0.000 0.000 0.302 157 F C 1.188 177.099 175.800 0.186 0.000 1.107 157 F CA 0.042 58.124 58.000 0.136 0.000 1.277 157 F CB -0.776 38.138 39.000 -0.143 0.000 1.079 157 F HN -0.391 nan 8.300 nan 0.000 0.594 158 V N 1.291 120.905 119.914 -0.500 0.000 3.444 158 V HA -0.088 4.032 4.120 0.000 0.000 0.271 158 V C 2.177 178.211 176.094 -0.099 0.000 1.188 158 V CA 1.671 63.753 62.300 -0.363 0.000 1.168 158 V CB -0.853 30.724 31.823 -0.410 0.000 0.810 158 V HN 0.471 nan 8.190 nan 0.000 0.500 159 K N -0.229 120.158 120.400 -0.021 0.000 2.244 159 K HA 0.038 4.358 4.320 0.000 0.000 0.200 159 K C 1.905 178.529 176.600 0.040 0.000 1.052 159 K CA 0.556 56.850 56.287 0.012 0.000 0.980 159 K CB 0.426 32.940 32.500 0.023 0.000 0.838 159 K HN 0.283 nan 8.250 nan 0.000 0.481 160 V N 1.871 121.858 119.914 0.121 0.000 2.453 160 V HA -0.188 3.932 4.120 0.000 0.000 0.247 160 V C 2.250 178.329 176.094 -0.024 0.000 1.048 160 V CA 1.273 63.614 62.300 0.069 0.000 1.049 160 V CB -0.272 31.684 31.823 0.221 0.000 0.672 160 V HN 0.292 nan 8.190 nan 0.000 0.457 161 L N 0.175 121.471 121.223 0.121 0.000 2.005 161 L HA -0.195 4.145 4.340 0.000 0.000 0.207 161 L C 2.450 179.365 176.870 0.075 0.000 1.072 161 L CA 2.302 57.234 54.840 0.153 0.000 0.744 161 L CB -0.640 41.578 42.059 0.265 0.000 0.895 161 L HN 0.415 nan 8.230 nan 0.000 0.433 162 D N -0.700 119.723 120.400 0.039 0.000 2.178 162 D HA -0.212 4.428 4.640 0.000 0.000 0.201 162 D C 2.186 178.474 176.300 -0.020 0.000 0.980 162 D CA 1.324 55.333 54.000 0.016 0.000 0.842 162 D CB 0.192 40.991 40.800 -0.001 0.000 0.948 162 D HN 0.312 nan 8.370 nan 0.000 0.472 163 Q N -0.977 118.790 119.800 -0.055 0.000 2.204 163 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 163 Q C 1.666 177.555 176.000 -0.186 0.000 0.946 163 Q CA 0.699 56.447 55.803 -0.091 0.000 0.859 163 Q CB 0.227 28.920 28.738 -0.074 0.000 0.946 163 Q HN 0.048 nan 8.270 nan 0.000 0.474 164 K N -0.771 119.430 120.400 -0.331 0.000 2.400 164 K HA 0.054 4.374 4.320 0.000 0.000 0.194 164 K C 0.503 176.499 176.600 -1.006 0.000 1.033 164 K CA 0.738 56.608 56.287 -0.695 0.000 1.021 164 K CB 0.470 32.395 32.500 -0.959 0.000 0.808 164 K HN 0.083 nan 8.250 nan 0.000 0.505 165 F N -1.758 118.159 119.950 -0.055 0.000 2.764 165 F HA 0.320 4.847 4.527 0.000 0.000 0.342 165 F C 0.335 176.120 175.800 -0.025 0.000 0.873 165 F CA -0.037 57.936 58.000 -0.045 0.000 1.086 165 F CB 0.752 39.720 39.000 -0.054 0.000 0.937 165 F HN -0.113 nan 8.300 nan 0.000 0.623 166 G N 2.451 111.324 108.800 0.121 0.000 3.269 166 G HA2 -0.148 3.812 3.960 0.000 0.000 0.668 166 G HA3 -0.148 3.812 3.960 0.000 0.000 0.668 166 G C -0.689 174.259 174.900 0.080 0.000 1.100 166 G CA -0.797 44.347 45.100 0.073 0.000 0.940 166 G HN 0.198 nan 8.290 nan 0.000 0.438 167 I N 3.698 124.302 120.570 0.056 0.000 2.322 167 I HA 0.231 4.401 4.170 0.000 0.000 0.292 167 I C 1.856 177.988 176.117 0.026 0.000 1.060 167 I CA -0.759 60.568 61.300 0.044 0.000 1.309 167 I CB 0.654 38.673 38.000 0.032 0.000 1.415 167 I HN 0.479 nan 8.210 nan 0.000 0.492 168 I N 5.686 126.271 120.570 0.024 0.000 2.141 168 I HA -0.135 4.035 4.170 0.000 0.000 0.236 168 I C 1.053 177.175 176.117 0.009 0.000 1.071 168 I CA 1.342 62.651 61.300 0.015 0.000 1.345 168 I CB -0.139 37.870 38.000 0.015 0.000 1.066 168 I HN 0.618 nan 8.210 nan 0.000 0.406 169 K N 0.318 120.723 120.400 0.008 0.000 2.509 169 K HA 0.720 5.040 4.320 0.000 0.000 0.266 169 K C -0.827 175.775 176.600 0.003 0.000 0.987 169 K CA -0.831 55.458 56.287 0.003 0.000 0.868 169 K CB 2.592 35.093 32.500 0.002 0.000 1.421 169 K HN 0.128 nan 8.250 nan 0.000 0.444 170 G N -0.383 108.416 108.800 -0.002 0.000 2.559 170 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 170 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 170 G C -1.739 173.157 174.900 -0.007 0.000 1.424 170 G CA -0.440 44.659 45.100 -0.001 0.000 0.786 170 G HN 0.625 nan 8.290 nan 0.000 0.485 171 T N -0.285 114.267 114.554 -0.004 0.000 3.047 171 T HA 0.532 4.882 4.350 0.000 0.000 0.340 171 T C -0.568 174.131 174.700 -0.002 0.000 1.421 171 T CA -0.471 61.625 62.100 -0.007 0.000 1.090 171 T CB 1.338 70.204 68.868 -0.004 0.000 1.292 171 T HN 1.279 nan 8.240 nan 0.000 0.480 172 M N 2.453 122.048 119.600 -0.007 0.000 2.775 172 M HA 0.853 5.333 4.480 0.000 0.000 0.296 172 M C -1.496 174.804 176.300 -0.000 0.000 1.248 172 M CA -0.346 54.955 55.300 0.001 0.000 0.800 172 M CB 1.273 33.869 32.600 -0.006 0.000 1.765 172 M HN 0.586 nan 8.290 nan 0.000 0.472 173 T N 0.690 115.247 114.554 0.004 0.000 2.932 173 T HA 0.516 4.866 4.350 0.000 0.000 0.318 173 T C -1.294 173.414 174.700 0.013 0.000 1.265 173 T CA -0.472 61.631 62.100 0.005 0.000 1.036 173 T CB 1.724 70.591 68.868 -0.001 0.000 1.209 173 T HN 0.820 nan 8.240 nan 0.000 0.484 174 T N 1.492 116.068 114.554 0.036 0.000 2.890 174 T HA 0.452 4.802 4.350 0.000 0.000 0.295 174 T C -0.526 174.223 174.700 0.083 0.000 0.993 174 T CA -0.350 61.797 62.100 0.077 0.000 0.979 174 T CB 0.730 69.700 68.868 0.171 0.000 0.967 174 T HN 0.517 nan 8.240 nan 0.000 0.441 175 T N 6.091 120.659 114.554 0.024 0.000 2.855 175 T HA 0.187 4.537 4.350 0.000 0.000 0.290 175 T C -0.302 174.414 174.700 0.028 0.000 0.941 175 T CA -0.125 61.984 62.100 0.015 0.000 1.030 175 T CB -0.568 68.277 68.868 -0.039 0.000 0.935 175 T HN 0.509 nan 8.240 nan 0.000 0.564 176 H N 2.168 121.232 119.070 -0.011 0.000 2.463 176 H HA 0.401 4.957 4.556 0.000 0.000 0.332 176 H C 0.343 175.648 175.328 -0.039 0.000 1.127 176 H CA -0.437 55.599 56.048 -0.021 0.000 1.238 176 H CB 1.342 31.120 29.762 0.027 0.000 1.478 176 H HN 0.475 nan 8.280 nan 0.000 0.499 177 S N 2.809 118.431 115.700 -0.131 0.000 2.612 177 S HA 0.005 4.475 4.470 0.000 0.000 0.253 177 S C -0.465 174.196 174.600 0.100 0.000 1.346 177 S CA -0.348 57.775 58.200 -0.129 0.000 0.976 177 S CB 0.055 63.079 63.200 -0.294 0.000 0.949 177 S HN 0.519 nan 8.310 nan 0.000 0.584 178 Y N -0.684 119.679 120.300 0.104 0.000 2.307 178 Y HA 0.700 5.250 4.550 0.000 0.000 0.324 178 Y C 0.276 176.238 175.900 0.104 0.000 1.238 178 Y CA -1.042 57.114 58.100 0.093 0.000 1.280 178 Y CB -0.397 38.094 38.460 0.053 0.000 1.248 178 Y HN 0.369 nan 8.280 nan 0.000 0.508 179 T N 0.824 115.586 114.554 0.346 0.000 2.916 179 T HA 0.414 4.764 4.350 0.000 0.000 0.292 179 T C 1.232 176.049 174.700 0.195 0.000 1.064 179 T CA -0.320 61.933 62.100 0.256 0.000 1.011 179 T CB 1.528 70.501 68.868 0.176 0.000 1.152 179 T HN 0.955 nan 8.240 nan 0.000 0.510 180 G N 0.258 109.153 108.800 0.157 0.000 2.549 180 G HA2 -0.240 3.720 3.960 0.000 0.000 0.222 180 G HA3 -0.240 3.720 3.960 0.000 0.000 0.222 180 G C 1.097 176.055 174.900 0.097 0.000 1.100 180 G CA 1.133 46.300 45.100 0.111 0.000 0.739 180 G HN 0.802 nan 8.290 nan 0.000 0.577 181 D N -0.390 120.076 120.400 0.111 0.000 2.312 181 D HA 0.001 4.641 4.640 0.000 0.000 0.211 181 D C 1.381 177.791 176.300 0.182 0.000 0.964 181 D CA 0.313 54.397 54.000 0.140 0.000 0.877 181 D CB 0.035 40.919 40.800 0.140 0.000 0.924 181 D HN 0.392 nan 8.370 nan 0.000 0.515 182 Q N 0.280 120.142 119.800 0.102 0.000 2.227 182 Q HA 0.355 4.695 4.340 0.000 0.000 0.245 182 Q C -0.178 175.844 176.000 0.036 0.000 0.926 182 Q CA -0.926 54.904 55.803 0.044 0.000 0.895 182 Q CB 1.244 29.991 28.738 0.015 0.000 1.230 182 Q HN 0.035 nan 8.270 nan 0.000 0.450 183 R N 1.609 122.123 120.500 0.023 0.000 2.438 183 R HA 0.042 4.382 4.340 0.000 0.000 0.287 183 R C 0.740 177.012 176.300 -0.048 0.000 1.077 183 R CA -0.316 55.788 56.100 0.007 0.000 1.034 183 R CB 0.041 30.354 30.300 0.021 0.000 0.993 183 R HN 0.641 nan 8.270 nan 0.000 0.459 184 L N 2.207 123.394 121.223 -0.060 0.000 2.191 184 L HA 0.017 4.357 4.340 0.000 0.000 0.212 184 L C 0.127 176.951 176.870 -0.077 0.000 1.103 184 L CA 1.821 56.600 54.840 -0.102 0.000 0.769 184 L CB 0.065 42.077 42.059 -0.079 0.000 0.908 184 L HN 0.529 nan 8.230 nan 0.000 0.438 185 L N -0.928 120.269 121.223 -0.044 0.000 2.466 185 L HA 0.286 4.626 4.340 0.000 0.000 0.258 185 L C -0.832 176.029 176.870 -0.015 0.000 0.973 185 L CA -1.180 53.642 54.840 -0.030 0.000 0.826 185 L CB 1.589 43.634 42.059 -0.023 0.000 1.372 185 L HN -0.301 nan 8.230 nan 0.000 0.409 186 D N 2.630 123.023 120.400 -0.012 0.000 3.630 186 D HA 0.156 4.796 4.640 0.000 0.000 0.263 186 D C 0.117 176.420 176.300 0.005 0.000 1.483 186 D CA 0.789 54.787 54.000 -0.003 0.000 1.036 186 D CB 0.317 41.115 40.800 -0.003 0.000 1.204 186 D HN 0.609 nan 8.370 nan 0.000 0.644 187 A N 1.859 124.688 122.820 0.015 0.000 3.120 187 A HA 0.797 5.117 4.320 0.000 0.000 0.213 187 A C 0.367 177.976 177.584 0.042 0.000 1.202 187 A CA -0.344 51.707 52.037 0.024 0.000 0.876 187 A CB 0.641 19.655 19.000 0.024 0.000 1.456 187 A HN 0.404 nan 8.150 nan 0.000 0.530 191 R N 1.240 121.828 120.500 0.147 0.000 2.081 191 R HA -0.054 4.286 4.340 0.000 0.000 0.235 191 R C 0.232 176.669 176.300 0.228 0.000 1.131 191 R CA 1.273 57.457 56.100 0.141 0.000 0.960 191 R CB -0.016 30.309 30.300 0.042 0.000 0.856 191 R HN 0.210 nan 8.270 nan 0.000 0.436 192 D N 1.586 122.262 120.400 0.460 0.000 2.374 192 D HA 0.053 4.693 4.640 0.000 0.000 0.240 192 D C 0.635 176.920 176.300 -0.026 0.000 1.229 192 D CA -0.078 53.970 54.000 0.081 0.000 0.895 192 D CB 0.832 41.539 40.800 -0.154 0.000 1.046 192 D HN 0.217 nan 8.370 nan 0.000 0.498 193 L N 3.447 124.671 121.223 0.003 0.000 2.784 193 L HA -0.059 4.281 4.340 0.000 0.000 0.247 193 L C 1.995 178.841 176.870 -0.040 0.000 1.162 193 L CA 0.551 55.386 54.840 -0.008 0.000 0.881 193 L CB -0.067 41.994 42.059 0.003 0.000 1.032 193 L HN 0.250 nan 8.230 nan 0.000 0.446 194 R N -1.187 119.263 120.500 -0.083 0.000 2.350 194 R HA 0.143 4.483 4.340 0.000 0.000 0.199 194 R C 1.881 178.101 176.300 -0.133 0.000 0.876 194 R CA -0.174 55.877 56.100 -0.082 0.000 1.062 194 R CB 0.244 30.506 30.300 -0.063 0.000 1.263 194 R HN 0.164 nan 8.270 nan 0.000 0.641 195 R N 0.833 121.176 120.500 -0.262 0.000 2.307 195 R HA 0.131 4.471 4.340 0.000 0.000 0.199 195 R C 1.579 177.672 176.300 -0.346 0.000 1.000 195 R CA 0.769 56.642 56.100 -0.377 0.000 1.023 195 R CB 0.174 30.046 30.300 -0.714 0.000 0.908 195 R HN 0.100 nan 8.270 nan 0.000 0.473 196 A N 0.836 123.521 122.820 -0.225 0.000 2.238 196 A HA 0.052 4.372 4.320 0.000 0.000 0.208 196 A C 0.361 177.927 177.584 -0.030 0.000 1.177 196 A CA 0.227 52.234 52.037 -0.051 0.000 0.804 196 A CB 0.152 19.164 19.000 0.020 0.000 0.823 196 A HN -0.023 nan 8.150 nan 0.000 0.482 197 R N 0.018 120.488 120.500 -0.049 0.000 2.457 197 R HA 0.536 4.876 4.340 0.000 0.000 0.284 197 R C 0.192 176.473 176.300 -0.031 0.000 1.024 197 R CA -0.158 55.924 56.100 -0.029 0.000 1.025 197 R CB 0.185 30.471 30.300 -0.025 0.000 1.063 197 R HN 0.188 nan 8.270 nan 0.000 0.493 198 A N 2.108 124.911 122.820 -0.029 0.000 2.572 198 A HA 0.152 4.472 4.320 0.000 0.000 0.256 198 A C 1.484 179.036 177.584 -0.053 0.000 1.041 198 A CA 0.767 52.776 52.037 -0.046 0.000 0.790 198 A CB -0.206 18.772 19.000 -0.037 0.000 0.947 198 A HN 0.876 nan 8.150 nan 0.000 0.518 199 A N 3.899 126.654 122.820 -0.108 0.000 1.842 199 A HA 0.058 4.378 4.320 0.000 0.000 0.217 199 A C 2.207 179.769 177.584 -0.036 0.000 1.206 199 A CA 2.178 54.142 52.037 -0.121 0.000 0.630 199 A CB -1.073 17.680 19.000 -0.411 0.000 0.839 199 A HN 2.019 nan 8.150 nan 0.000 0.447 200 A N -1.275 121.447 122.820 -0.163 0.000 2.250 200 A HA 0.419 4.739 4.320 0.000 0.000 0.208 200 A C 1.467 179.081 177.584 0.050 0.000 1.254 200 A CA 0.607 52.667 52.037 0.038 0.000 0.858 200 A CB -0.547 18.448 19.000 -0.008 0.000 0.820 200 A HN 0.484 nan 8.150 nan 0.000 0.484 201 L N -1.403 119.837 121.223 0.028 0.000 2.749 201 L HA 0.204 4.544 4.340 0.000 0.000 0.242 201 L C -0.089 176.801 176.870 0.034 0.000 1.103 201 L CA -0.028 54.827 54.840 0.025 0.000 0.906 201 L CB -0.055 42.007 42.059 0.004 0.000 1.228 201 L HN 0.533 nan 8.230 nan 0.000 0.517 202 N N -0.526 118.201 118.700 0.044 0.000 2.853 202 N HA 0.401 5.141 4.740 0.000 0.000 0.258 202 N C -0.991 174.553 175.510 0.056 0.000 1.444 202 N CA -0.692 52.383 53.050 0.041 0.000 0.837 202 N CB 1.160 39.661 38.487 0.024 0.000 1.489 202 N HN -0.147 nan 8.380 nan 0.000 0.529 203 I N 0.764 121.360 120.570 0.043 0.000 2.312 203 I HA 0.308 4.478 4.170 0.000 0.000 0.291 203 I C -0.658 175.479 176.117 0.033 0.000 1.031 203 I CA -0.925 60.402 61.300 0.045 0.000 1.293 203 I CB 1.011 39.032 38.000 0.035 0.000 1.403 203 I HN 0.159 nan 8.210 nan 0.000 0.484 204 V N 9.361 129.298 119.914 0.038 0.000 2.370 204 V HA 0.336 4.456 4.120 0.000 0.000 0.283 204 V C -2.134 173.965 176.094 0.008 0.000 1.023 204 V CA -1.613 60.696 62.300 0.016 0.000 0.857 204 V CB 1.674 33.501 31.823 0.007 0.000 0.985 204 V HN 0.563 nan 8.190 nan 0.000 0.443 205 P HA 0.256 nan 4.420 nan 0.000 0.288 205 P C -0.495 176.790 177.300 -0.024 0.000 1.363 205 P CA -0.034 63.061 63.100 -0.007 0.000 0.837 205 P CB 1.380 33.077 31.700 -0.005 0.000 0.981 206 T N 1.646 116.180 114.554 -0.033 0.000 2.932 206 T HA 0.445 4.795 4.350 0.000 0.000 0.289 206 T C 0.026 174.700 174.700 -0.043 0.000 1.039 206 T CA -0.431 61.639 62.100 -0.050 0.000 1.024 206 T CB 0.695 69.518 68.868 -0.075 0.000 1.090 206 T HN 0.326 nan 8.240 nan 0.000 0.496 207 S N 1.907 117.583 115.700 -0.039 0.000 2.528 207 S HA 0.404 4.874 4.470 0.000 0.000 0.277 207 S C 0.040 174.615 174.600 -0.041 0.000 1.297 207 S CA -0.519 57.663 58.200 -0.031 0.000 1.052 207 S CB 0.891 64.078 63.200 -0.021 0.000 0.917 207 S HN 0.711 nan 8.310 nan 0.000 0.492 208 T N 2.333 116.864 114.554 -0.039 0.000 2.833 208 T HA 0.530 4.880 4.350 0.000 0.000 0.297 208 T C 0.798 175.475 174.700 -0.038 0.000 1.015 208 T CA -0.344 61.728 62.100 -0.047 0.000 0.963 208 T CB 0.181 69.021 68.868 -0.046 0.000 0.955 208 T HN 0.894 nan 8.240 nan 0.000 0.449 209 G N 2.838 111.616 108.800 -0.037 0.000 3.414 209 G HA2 0.408 4.368 3.960 0.000 0.000 0.258 209 G HA3 0.408 4.368 3.960 0.000 0.000 0.258 209 G C 1.071 175.948 174.900 -0.037 0.000 1.348 209 G CA 0.203 45.284 45.100 -0.032 0.000 1.319 209 G HN 0.846 nan 8.290 nan 0.000 0.555 210 A N -0.372 122.423 122.820 -0.043 0.000 2.220 210 A HA 0.617 4.937 4.320 0.000 0.000 0.211 210 A C 2.286 179.837 177.584 -0.054 0.000 1.176 210 A CA 1.142 53.150 52.037 -0.050 0.000 0.834 210 A CB 0.177 19.144 19.000 -0.054 0.000 0.868 210 A HN 0.519 nan 8.150 nan 0.000 0.488 211 A N 0.897 123.689 122.820 -0.046 0.000 2.095 211 A HA 0.071 4.391 4.320 0.000 0.000 0.212 211 A C 1.966 179.524 177.584 -0.044 0.000 1.162 211 A CA 1.185 53.192 52.037 -0.049 0.000 0.753 211 A CB -0.203 18.774 19.000 -0.038 0.000 0.840 211 A HN 0.582 nan 8.150 nan 0.000 0.468 212 K N -0.762 119.616 120.400 -0.037 0.000 2.211 212 K HA 0.330 4.650 4.320 0.000 0.000 0.201 212 K C 1.761 178.341 176.600 -0.034 0.000 1.052 212 K CA 0.984 57.252 56.287 -0.032 0.000 0.973 212 K CB -0.252 32.232 32.500 -0.026 0.000 0.766 212 K HN 0.147 nan 8.250 nan 0.000 0.466 213 A N 1.411 124.208 122.820 -0.037 0.000 2.119 213 A HA 0.061 4.381 4.320 0.000 0.000 0.216 213 A C 2.023 179.583 177.584 -0.039 0.000 1.152 213 A CA 0.619 52.635 52.037 -0.036 0.000 0.708 213 A CB -0.264 18.716 19.000 -0.033 0.000 0.805 213 A HN 0.132 nan 8.150 nan 0.000 0.460 214 V N -0.556 119.328 119.914 -0.050 0.000 3.510 214 V HA -0.023 4.097 4.120 0.000 0.000 0.270 214 V C 2.419 178.485 176.094 -0.047 0.000 1.201 214 V CA 1.242 63.507 62.300 -0.059 0.000 1.166 214 V CB -0.481 31.287 31.823 -0.092 0.000 0.825 214 V HN 0.568 nan 8.190 nan 0.000 0.484 215 A N -0.729 122.068 122.820 -0.039 0.000 2.195 215 A HA 0.239 4.559 4.320 0.000 0.000 0.210 215 A C 1.974 179.543 177.584 -0.025 0.000 1.165 215 A CA 0.499 52.518 52.037 -0.031 0.000 0.806 215 A CB -0.031 18.953 19.000 -0.028 0.000 0.847 215 A HN 0.494 nan 8.150 nan 0.000 0.482 216 L N -0.557 120.649 121.223 -0.028 0.000 2.221 216 L HA -0.030 4.310 4.340 0.000 0.000 0.202 216 L C 2.599 179.456 176.870 -0.021 0.000 1.074 216 L CA 1.079 55.900 54.840 -0.031 0.000 0.795 216 L CB -0.336 41.697 42.059 -0.044 0.000 0.960 216 L HN 0.350 nan 8.230 nan 0.000 0.458 217 V N -1.677 118.229 119.914 -0.013 0.000 2.515 217 V HA -0.064 4.056 4.120 0.000 0.000 0.250 217 V C 0.984 177.087 176.094 0.015 0.000 1.058 217 V CA 1.064 63.370 62.300 0.011 0.000 1.064 217 V CB -0.283 31.546 31.823 0.011 0.000 0.675 217 V HN 0.261 nan 8.190 nan 0.000 0.461 218 L N 0.541 121.762 121.223 -0.004 0.000 2.470 218 L HA 0.424 4.764 4.340 0.000 0.000 0.253 218 L C -1.976 174.889 176.870 -0.009 0.000 1.163 218 L CA -1.451 53.386 54.840 -0.004 0.000 0.932 218 L CB 1.723 43.773 42.059 -0.016 0.000 1.213 218 L HN 0.043 nan 8.230 nan 0.000 0.485 219 P HA -0.193 nan 4.420 nan 0.000 0.219 219 P C 1.152 178.447 177.300 -0.008 0.000 1.144 219 P CA 1.205 64.302 63.100 -0.006 0.000 0.806 219 P CB 0.203 31.903 31.700 -0.001 0.000 0.771 220 N N -1.155 117.542 118.700 -0.007 0.000 2.550 220 N HA -0.056 4.684 4.740 0.000 0.000 0.186 220 N C 0.879 176.383 175.510 -0.011 0.000 1.110 220 N CA 0.608 53.654 53.050 -0.007 0.000 0.912 220 N CB -0.425 38.059 38.487 -0.005 0.000 0.968 220 N HN -0.035 nan 8.380 nan 0.000 0.448 221 L N 0.207 121.420 121.223 -0.017 0.000 2.769 221 L HA 0.230 4.570 4.340 0.000 0.000 0.240 221 L C 0.458 177.315 176.870 -0.022 0.000 1.163 221 L CA 0.100 54.927 54.840 -0.022 0.000 0.962 221 L CB -0.900 41.138 42.059 -0.035 0.000 1.258 221 L HN 0.174 nan 8.230 nan 0.000 0.513 222 K N 0.709 121.098 120.400 -0.017 0.000 2.412 222 K HA 0.256 4.576 4.320 0.000 0.000 0.281 222 K C 1.050 177.642 176.600 -0.014 0.000 1.027 222 K CA 0.869 57.146 56.287 -0.016 0.000 0.989 222 K CB 0.434 32.926 32.500 -0.013 0.000 0.935 222 K HN 0.301 nan 8.250 nan 0.000 0.475 223 G N 3.601 112.393 108.800 -0.014 0.000 2.198 223 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 223 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 223 G C 0.341 175.234 174.900 -0.011 0.000 1.025 223 G CA 0.762 45.855 45.100 -0.012 0.000 0.769 223 G HN 0.783 nan 8.290 nan 0.000 0.507 224 K N -1.546 118.845 120.400 -0.014 0.000 2.511 224 K HA 0.374 4.694 4.320 0.000 0.000 0.206 224 K C 0.976 177.566 176.600 -0.016 0.000 1.333 224 K CA 0.040 56.320 56.287 -0.012 0.000 0.957 224 K CB 0.660 33.153 32.500 -0.011 0.000 1.172 224 K HN 0.368 nan 8.250 nan 0.000 0.547 225 L N 0.529 121.738 121.223 -0.023 0.000 2.304 225 L HA 0.481 4.821 4.340 0.000 0.000 0.268 225 L C -0.640 176.215 176.870 -0.025 0.000 1.010 225 L CA -1.058 53.765 54.840 -0.028 0.000 0.813 225 L CB 1.583 43.615 42.059 -0.045 0.000 1.315 225 L HN 0.024 nan 8.230 nan 0.000 0.445 226 N N -0.984 117.701 118.700 -0.025 0.000 4.046 226 N HA 0.630 5.370 4.740 0.000 0.000 0.217 226 N C -1.099 174.400 175.510 -0.019 0.000 1.317 226 N CA 0.288 53.325 53.050 -0.021 0.000 0.871 226 N CB 1.555 40.033 38.487 -0.016 0.000 1.461 226 N HN 0.924 nan 8.380 nan 0.000 0.489 227 G N -0.415 108.375 108.800 -0.017 0.000 2.336 227 G HA2 0.446 4.406 3.960 0.000 0.000 0.286 227 G HA3 0.446 4.406 3.960 0.000 0.000 0.286 227 G C -1.641 173.251 174.900 -0.012 0.000 1.269 227 G CA -0.108 44.985 45.100 -0.013 0.000 0.873 227 G HN 0.984 nan 8.290 nan 0.000 0.494 228 I N -2.560 118.005 120.570 -0.008 0.000 3.516 228 I HA 0.986 5.156 4.170 0.000 0.000 0.302 228 I C -0.446 175.670 176.117 -0.001 0.000 1.143 228 I CA -1.320 59.974 61.300 -0.008 0.000 1.003 228 I CB 1.223 39.219 38.000 -0.006 0.000 1.347 228 I HN 1.748 nan 8.210 nan 0.000 0.486 229 A N 1.830 124.649 122.820 -0.002 0.000 2.455 229 A HA 0.781 5.101 4.320 0.000 0.000 0.300 229 A C -1.433 176.164 177.584 0.022 0.000 1.040 229 A CA -0.539 51.507 52.037 0.015 0.000 0.697 229 A CB 1.501 20.489 19.000 -0.020 0.000 1.265 229 A HN 0.673 nan 8.150 nan 0.000 0.407 230 L N 3.323 124.577 121.223 0.051 0.000 2.319 230 L HA 0.460 4.801 4.340 0.000 0.000 0.281 230 L C -0.097 176.822 176.870 0.082 0.000 1.005 230 L CA -0.847 54.022 54.840 0.048 0.000 0.828 230 L CB 1.373 43.453 42.059 0.035 0.000 1.227 230 L HN 0.653 nan 8.230 nan 0.000 0.415 231 R N 3.223 123.768 120.500 0.075 0.000 2.267 231 R HA 0.403 4.743 4.340 0.000 0.000 0.319 231 R C -0.510 175.848 176.300 0.098 0.000 1.067 231 R CA -0.339 55.826 56.100 0.109 0.000 0.936 231 R CB 1.429 31.788 30.300 0.099 0.000 1.006 231 R HN 0.457 nan 8.270 nan 0.000 0.452 232 V N 0.688 120.653 119.914 0.086 0.000 2.604 232 V HA 0.403 4.523 4.120 0.000 0.000 0.305 232 V C -2.278 173.858 176.094 0.070 0.000 1.043 232 V CA -2.721 59.621 62.300 0.070 0.000 0.888 232 V CB 2.281 34.126 31.823 0.036 0.000 0.995 232 V HN 0.423 nan 8.190 nan 0.000 0.429 233 P HA -0.031 nan 4.420 nan 0.000 0.302 233 P C 0.281 177.640 177.300 0.097 0.000 1.472 233 P CA 1.316 64.562 63.100 0.243 0.000 0.748 233 P CB -0.908 30.895 31.700 0.172 0.000 1.560 234 T N -4.635 109.811 114.554 -0.180 0.000 2.888 234 T HA 0.396 4.746 4.350 0.000 0.000 0.284 234 T C -1.873 172.404 174.700 -0.707 0.000 1.017 234 T CA -2.398 59.549 62.100 -0.255 0.000 1.022 234 T CB 2.242 71.019 68.868 -0.150 0.000 1.013 234 T HN -0.184 nan 8.240 nan 0.000 0.465 235 P HA -0.017 nan 4.420 nan 0.000 0.214 235 P C 0.242 177.335 177.300 -0.345 0.000 1.162 235 P CA 1.016 63.837 63.100 -0.464 0.000 0.874 235 P CB 0.140 31.801 31.700 -0.064 0.000 0.784 236 N N -2.055 116.529 118.700 -0.193 0.000 2.966 236 N HA 0.407 5.147 4.740 0.000 0.000 0.314 236 N C -1.339 174.093 175.510 -0.130 0.000 1.397 236 N CA -0.662 52.313 53.050 -0.125 0.000 0.776 236 N CB 1.252 39.724 38.487 -0.024 0.000 1.576 236 N HN -0.244 nan 8.380 nan 0.000 0.592 237 V N -0.613 119.229 119.914 -0.120 0.000 3.598 237 V HA -0.127 3.993 4.120 0.000 0.000 0.514 237 V C -0.411 175.532 176.094 -0.252 0.000 0.682 237 V CA 0.540 62.766 62.300 -0.122 0.000 2.068 237 V CB -1.563 30.278 31.823 0.030 0.000 2.488 237 V HN 0.811 nan 8.190 nan 0.000 0.512 238 S N 0.517 115.965 115.700 -0.419 0.000 2.880 238 S HA 0.956 5.426 4.470 0.000 0.000 0.308 238 S C -0.548 173.825 174.600 -0.379 0.000 1.195 238 S CA -0.010 57.887 58.200 -0.506 0.000 0.866 238 S CB 2.285 64.917 63.200 -0.946 0.000 1.254 238 S HN 1.765 nan 8.310 nan 0.000 0.571 239 V N 0.783 120.496 119.914 -0.335 0.000 3.258 239 V HA 0.852 4.972 4.120 0.000 0.000 0.299 239 V C -1.983 174.061 176.094 -0.083 0.000 1.376 239 V CA -0.525 61.514 62.300 -0.435 0.000 1.063 239 V CB 2.026 33.104 31.823 -1.241 0.000 1.103 239 V HN 1.026 nan 8.190 nan 0.000 0.451 240 V N 0.542 120.348 119.914 -0.180 0.000 2.888 240 V HA 0.810 4.930 4.120 0.000 0.000 0.309 240 V C -1.412 174.616 176.094 -0.110 0.000 1.114 240 V CA -0.571 61.696 62.300 -0.056 0.000 0.940 240 V CB 1.855 33.697 31.823 0.033 0.000 1.021 240 V HN 0.946 nan 8.190 nan 0.000 0.426 241 D N 2.978 123.350 120.400 -0.047 0.000 2.420 241 D HA 0.540 5.180 4.640 0.000 0.000 0.255 241 D C -0.993 175.323 176.300 0.026 0.000 1.185 241 D CA -0.182 53.799 54.000 -0.031 0.000 0.904 241 D CB 1.549 42.317 40.800 -0.053 0.000 1.102 241 D HN 0.820 nan 8.370 nan 0.000 0.534 242 L N 3.696 124.972 121.223 0.090 0.000 2.325 242 L HA 0.684 5.024 4.340 0.000 0.000 0.279 242 L C -1.276 175.642 176.870 0.081 0.000 1.054 242 L CA -0.531 54.364 54.840 0.092 0.000 0.804 242 L CB 1.784 43.926 42.059 0.138 0.000 1.200 242 L HN 0.222 nan 8.230 nan 0.000 0.436 243 V N 6.236 126.178 119.914 0.048 0.000 2.327 243 V HA 0.356 4.476 4.120 0.000 0.000 0.272 243 V C -0.144 175.968 176.094 0.030 0.000 1.019 243 V CA -0.475 61.848 62.300 0.037 0.000 0.814 243 V CB 1.060 32.895 31.823 0.019 0.000 1.040 243 V HN 0.687 nan 8.190 nan 0.000 0.440 244 V N 1.749 121.688 119.914 0.043 0.000 2.837 244 V HA 0.582 4.702 4.120 0.000 0.000 0.310 244 V C 0.104 176.211 176.094 0.023 0.000 1.059 244 V CA -0.670 61.650 62.300 0.033 0.000 1.004 244 V CB 1.815 33.666 31.823 0.048 0.000 1.045 244 V HN 0.792 nan 8.190 nan 0.000 0.465 245 Q N 2.287 122.097 119.800 0.018 0.000 2.730 245 Q HA 0.427 4.767 4.340 0.000 0.000 0.244 245 Q C -0.231 175.779 176.000 0.017 0.000 1.176 245 Q CA -0.589 55.220 55.803 0.010 0.000 1.024 245 Q CB 1.011 29.754 28.738 0.008 0.000 1.215 245 Q HN 1.019 nan 8.270 nan 0.000 0.542 246 V N 0.335 120.260 119.914 0.018 0.000 3.178 246 V HA 0.072 4.192 4.120 0.000 0.000 0.306 246 V C 0.985 177.097 176.094 0.029 0.000 1.107 246 V CA 0.816 63.142 62.300 0.043 0.000 1.195 246 V CB 1.296 33.145 31.823 0.044 0.000 0.993 246 V HN 0.686 nan 8.190 nan 0.000 0.493 247 S N -0.059 115.672 115.700 0.052 0.000 2.511 247 S HA 0.186 4.656 4.470 0.000 0.000 0.214 247 S C 0.764 175.394 174.600 0.050 0.000 0.997 247 S CA -0.088 58.136 58.200 0.039 0.000 0.908 247 S CB 0.002 63.225 63.200 0.037 0.000 0.803 247 S HN 0.823 nan 8.310 nan 0.000 0.504 248 K N 2.845 123.296 120.400 0.085 0.000 2.253 248 K HA 0.293 4.613 4.320 0.000 0.000 0.277 248 K C -0.912 175.710 176.600 0.036 0.000 1.053 248 K CA -0.167 56.188 56.287 0.114 0.000 0.892 248 K CB 0.778 33.432 32.500 0.257 0.000 1.102 248 K HN 0.235 nan 8.250 nan 0.000 0.469 249 K N 2.091 122.505 120.400 0.023 0.000 2.412 249 K HA 0.030 4.350 4.320 0.000 0.000 0.281 249 K C 0.119 176.692 176.600 -0.044 0.000 1.027 249 K CA 0.467 56.743 56.287 -0.018 0.000 0.989 249 K CB 0.697 33.210 32.500 0.021 0.000 0.935 249 K HN 0.565 nan 8.250 nan 0.000 0.475 250 T N 2.692 117.153 114.554 -0.155 0.000 2.894 250 T HA 0.507 4.857 4.350 0.000 0.000 0.309 250 T C -1.494 173.126 174.700 -0.134 0.000 1.208 250 T CA -0.943 61.017 62.100 -0.234 0.000 1.016 250 T CB 0.483 68.882 68.868 -0.782 0.000 1.192 250 T HN 0.347 nan 8.240 nan 0.000 0.491 251 F N 2.790 122.672 119.950 -0.114 0.000 2.405 251 F HA 0.746 5.273 4.527 0.000 0.000 0.355 251 F C 1.342 177.097 175.800 -0.076 0.000 1.121 251 F CA -0.822 57.134 58.000 -0.075 0.000 1.112 251 F CB -0.089 38.890 39.000 -0.035 0.000 1.126 251 F HN 0.711 nan 8.300 nan 0.000 0.481 252 A N 2.144 124.936 122.820 -0.047 0.000 1.997 252 A HA -0.376 3.944 4.320 0.000 0.000 0.226 252 A C 1.916 179.440 177.584 -0.100 0.000 1.327 252 A CA 2.588 54.578 52.037 -0.078 0.000 0.693 252 A CB -1.033 17.970 19.000 0.006 0.000 0.832 252 A HN 0.876 nan 8.150 nan 0.000 0.497 253 E N -1.066 119.127 120.200 -0.012 0.000 2.347 253 E HA -0.067 4.283 4.350 0.000 0.000 0.196 253 E C 1.848 178.319 176.600 -0.215 0.000 1.008 253 E CA 0.969 57.381 56.400 0.019 0.000 0.852 253 E CB -0.100 29.761 29.700 0.268 0.000 0.783 253 E HN 0.860 nan 8.360 nan 0.000 0.505 254 E N -0.107 119.617 120.200 -0.794 0.000 2.285 254 E HA -0.097 4.253 4.350 0.000 0.000 0.194 254 E C 1.430 177.874 176.600 -0.260 0.000 0.997 254 E CA 0.550 56.464 56.400 -0.810 0.000 0.845 254 E CB 0.337 29.128 29.700 -1.515 0.000 0.782 254 E HN 0.096 nan 8.360 nan 0.000 0.491 255 V N 1.084 120.863 119.914 -0.225 0.000 2.379 255 V HA -0.179 3.941 4.120 0.000 0.000 0.243 255 V C 1.839 177.874 176.094 -0.099 0.000 1.035 255 V CA 1.806 64.057 62.300 -0.083 0.000 1.035 255 V CB -0.643 31.137 31.823 -0.072 0.000 0.673 255 V HN 0.311 nan 8.190 nan 0.000 0.457 256 N N 0.798 119.522 118.700 0.041 0.000 2.084 256 N HA -0.161 4.579 4.740 0.000 0.000 0.190 256 N C 1.862 177.432 175.510 0.099 0.000 1.030 256 N CA 1.261 54.413 53.050 0.169 0.000 0.849 256 N CB -0.270 38.283 38.487 0.110 0.000 1.012 256 N HN 0.469 nan 8.380 nan 0.000 0.423 257 A N 0.872 123.703 122.820 0.019 0.000 2.067 257 A HA 0.087 4.407 4.320 0.000 0.000 0.219 257 A C 2.092 179.660 177.584 -0.027 0.000 1.158 257 A CA 1.325 53.371 52.037 0.015 0.000 0.661 257 A CB -0.353 18.658 19.000 0.018 0.000 0.801 257 A HN 0.360 nan 8.150 nan 0.000 0.452 258 A N -2.214 120.538 122.820 -0.114 0.000 2.238 258 A HA 0.378 4.698 4.320 0.000 0.000 0.208 258 A C 1.295 178.708 177.584 -0.285 0.000 1.177 258 A CA 0.473 52.371 52.037 -0.231 0.000 0.804 258 A CB -0.410 18.393 19.000 -0.328 0.000 0.823 258 A HN 0.405 nan 8.150 nan 0.000 0.482 259 F N -0.690 119.260 119.950 0.001 0.000 2.720 259 F HA 0.235 4.762 4.527 0.000 0.000 0.301 259 F C 2.137 177.923 175.800 -0.025 0.000 1.103 259 F CA -0.024 57.970 58.000 -0.010 0.000 1.291 259 F CB 0.079 39.061 39.000 -0.031 0.000 1.086 259 F HN 0.100 nan 8.300 nan 0.000 0.592 260 R N 0.475 121.057 120.500 0.136 0.000 2.193 260 R HA -0.071 4.269 4.340 0.000 0.000 0.213 260 R C 1.409 177.741 176.300 0.053 0.000 1.055 260 R CA 1.446 57.590 56.100 0.074 0.000 0.995 260 R CB -0.331 30.001 30.300 0.054 0.000 0.893 260 R HN 0.308 nan 8.270 nan 0.000 0.459 261 D N -0.425 120.001 120.400 0.043 0.000 2.249 261 D HA -0.016 4.624 4.640 0.000 0.000 0.205 261 D C 1.497 177.823 176.300 0.043 0.000 0.962 261 D CA 0.558 54.576 54.000 0.030 0.000 0.860 261 D CB -0.189 40.614 40.800 0.005 0.000 0.955 261 D HN -0.159 nan 8.370 nan 0.000 0.505 262 S N 0.481 116.221 115.700 0.068 0.000 2.355 262 S HA -0.029 4.441 4.470 0.000 0.000 0.222 262 S C 2.181 176.832 174.600 0.086 0.000 1.031 262 S CA 1.214 59.469 58.200 0.092 0.000 0.993 262 S CB -0.484 62.820 63.200 0.173 0.000 0.859 262 S HN 0.510 nan 8.310 nan 0.000 0.453 263 A N 1.349 124.215 122.820 0.076 0.000 2.019 263 A HA -0.105 4.215 4.320 0.000 0.000 0.219 263 A C 1.951 179.574 177.584 0.065 0.000 1.164 263 A CA 1.231 53.292 52.037 0.041 0.000 0.644 263 A CB -0.269 18.707 19.000 -0.041 0.000 0.805 263 A HN 0.355 nan 8.150 nan 0.000 0.449 264 E N -0.273 119.962 120.200 0.058 0.000 2.276 264 E HA 0.039 4.389 4.350 0.000 0.000 0.193 264 E C 1.203 177.838 176.600 0.058 0.000 0.983 264 E CA 0.623 57.059 56.400 0.060 0.000 0.861 264 E CB 0.089 29.816 29.700 0.046 0.000 0.817 264 E HN 0.673 nan 8.360 nan 0.000 0.485 265 K N 0.819 121.251 120.400 0.054 0.000 4.310 265 K HA 0.042 4.362 4.320 0.000 0.000 0.185 265 K C 1.807 178.439 176.600 0.054 0.000 1.134 265 K CA 0.009 56.324 56.287 0.046 0.000 1.860 265 K CB -0.148 32.371 32.500 0.033 0.000 2.614 265 K HN -0.133 nan 8.250 nan 0.000 0.570 266 E N 1.938 122.166 120.200 0.048 0.000 2.097 266 E HA -0.231 4.119 4.350 0.000 0.000 0.196 266 E C 1.621 178.262 176.600 0.069 0.000 1.000 266 E CA 1.691 58.121 56.400 0.050 0.000 0.804 266 E CB -0.441 29.284 29.700 0.041 0.000 0.740 266 E HN 0.346 nan 8.360 nan 0.000 0.454 267 L N 0.976 122.250 121.223 0.085 0.000 2.629 267 L HA 0.140 4.480 4.340 0.000 0.000 0.230 267 L C 0.880 177.834 176.870 0.139 0.000 1.151 267 L CA -0.485 54.420 54.840 0.109 0.000 0.924 267 L CB -0.084 42.047 42.059 0.120 0.000 1.137 267 L HN -0.076 nan 8.230 nan 0.000 0.457 268 K N 1.448 121.925 120.400 0.129 0.000 2.491 268 K HA 0.109 4.429 4.320 0.000 0.000 0.279 268 K C 1.168 177.909 176.600 0.235 0.000 1.026 268 K CA 1.045 57.437 56.287 0.175 0.000 1.070 268 K CB 0.109 32.684 32.500 0.126 0.000 0.887 268 K HN 0.238 nan 8.250 nan 0.000 0.481 269 G N 3.872 112.945 108.800 0.456 0.000 2.179 269 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 269 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 269 G C 0.406 175.491 174.900 0.307 0.000 0.977 269 G CA 0.282 45.572 45.100 0.318 0.000 0.641 269 G HN 0.546 nan 8.290 nan 0.000 0.533 270 I N -0.750 120.057 120.570 0.395 0.000 4.338 270 I HA 0.495 4.665 4.170 0.000 0.000 0.329 270 I C 0.017 176.310 176.117 0.293 0.000 1.378 270 I CA 0.146 61.622 61.300 0.292 0.000 1.170 270 I CB 0.842 38.939 38.000 0.161 0.000 1.206 270 I HN 0.265 nan 8.210 nan 0.000 0.432 271 L N 0.670 122.063 121.223 0.283 0.000 2.751 271 L HA 0.498 4.838 4.340 0.000 0.000 0.261 271 L C -1.910 174.753 176.870 -0.345 0.000 0.927 271 L CA -0.150 54.703 54.840 0.020 0.000 0.968 271 L CB 1.921 44.008 42.059 0.047 0.000 1.432 271 L HN -0.058 nan 8.230 nan 0.000 0.439 272 D N 2.173 122.188 120.400 -0.642 0.000 2.419 272 D HA 0.780 5.420 4.640 0.000 0.000 0.234 272 D C -1.397 174.674 176.300 -0.382 0.000 1.014 272 D CA -0.206 53.284 54.000 -0.850 0.000 0.919 272 D CB 2.638 42.501 40.800 -1.560 0.000 1.366 272 D HN 0.349 nan 8.370 nan 0.000 0.490 273 V N 1.692 121.459 119.914 -0.246 0.000 2.417 273 V HA 0.330 4.450 4.120 0.000 0.000 0.291 273 V C -0.499 175.562 176.094 -0.055 0.000 1.024 273 V CA -0.822 61.407 62.300 -0.119 0.000 0.861 273 V CB 1.445 33.248 31.823 -0.034 0.000 0.985 273 V HN 0.736 nan 8.190 nan 0.000 0.436 274 C N 5.892 125.189 119.300 -0.005 0.000 2.301 274 C HA 0.414 4.874 4.460 0.000 0.000 0.313 274 C C 1.113 176.145 174.990 0.069 0.000 1.121 274 C CA -0.785 58.269 59.018 0.060 0.000 1.507 274 C CB -0.624 27.212 27.740 0.159 0.000 1.975 274 C HN 0.958 nan 8.230 nan 0.000 0.425 275 D N 2.686 123.114 120.400 0.048 0.000 2.325 275 D HA 0.028 4.668 4.640 0.000 0.000 0.234 275 D C 0.197 176.521 176.300 0.040 0.000 1.122 275 D CA 0.155 54.184 54.000 0.047 0.000 0.850 275 D CB 0.201 41.024 40.800 0.039 0.000 0.921 275 D HN 0.554 nan 8.370 nan 0.000 0.513 276 E N 2.251 122.474 120.200 0.038 0.000 2.249 276 E HA 0.215 4.565 4.350 0.000 0.000 0.280 276 E C -2.186 174.419 176.600 0.009 0.000 1.016 276 E CA -2.026 54.378 56.400 0.008 0.000 0.830 276 E CB 1.840 31.525 29.700 -0.026 0.000 1.081 276 E HN 0.129 nan 8.360 nan 0.000 0.395 277 P HA 0.215 nan 4.420 nan 0.000 0.268 277 P C -0.609 176.658 177.300 -0.055 0.000 1.541 277 P CA 0.203 63.300 63.100 -0.004 0.000 1.093 277 P CB 0.211 31.910 31.700 -0.001 0.000 1.551 278 L N 2.436 123.611 121.223 -0.080 0.000 2.301 278 L HA 0.601 4.941 4.340 0.000 0.000 0.249 278 L C 1.068 177.818 176.870 -0.199 0.000 1.069 278 L CA -1.305 53.412 54.840 -0.206 0.000 0.865 278 L CB 1.541 43.345 42.059 -0.426 0.000 1.467 278 L HN 0.048 nan 8.230 nan 0.000 0.419 279 V N -2.570 117.165 119.914 -0.298 0.000 4.862 279 V HA 0.477 4.597 4.120 0.000 0.000 0.277 279 V C 0.964 176.829 176.094 -0.381 0.000 1.408 279 V CA 0.492 62.663 62.300 -0.215 0.000 0.789 279 V CB 0.944 32.694 31.823 -0.122 0.000 1.327 279 V HN 0.919 nan 8.190 nan 0.000 0.433 280 S N -1.290 114.311 115.700 -0.166 0.000 2.497 280 S HA 0.049 4.519 4.470 0.000 0.000 0.221 280 S C 1.669 176.217 174.600 -0.086 0.000 1.037 280 S CA 0.973 59.147 58.200 -0.043 0.000 0.920 280 S CB 0.290 63.599 63.200 0.182 0.000 0.800 280 S HN 0.886 nan 8.310 nan 0.000 0.505 281 V N 2.639 122.470 119.914 -0.139 0.000 3.141 281 V HA -0.061 4.059 4.120 0.000 0.000 0.265 281 V C 0.999 176.957 176.094 -0.226 0.000 1.126 281 V CA 1.691 63.908 62.300 -0.138 0.000 1.141 281 V CB -0.646 31.107 31.823 -0.117 0.000 0.743 281 V HN 0.412 nan 8.190 nan 0.000 0.492 282 D N -0.389 119.766 120.400 -0.409 0.000 2.348 282 D HA 0.014 4.654 4.640 0.000 0.000 0.211 282 D C 0.979 176.853 176.300 -0.710 0.000 0.998 282 D CA 0.711 54.352 54.000 -0.598 0.000 0.873 282 D CB 0.118 40.429 40.800 -0.815 0.000 0.925 282 D HN 0.584 nan 8.370 nan 0.000 0.524 283 F N 1.120 120.947 119.950 -0.206 0.000 2.684 283 F HA 0.179 4.706 4.527 0.000 0.000 0.298 283 F C 0.904 176.675 175.800 -0.049 0.000 1.120 283 F CA -0.592 57.333 58.000 -0.125 0.000 1.332 283 F CB 0.022 38.934 39.000 -0.146 0.000 0.986 283 F HN -0.230 nan 8.300 nan 0.000 0.524 284 R N -1.188 119.313 120.500 0.002 0.000 2.308 284 R HA 0.500 4.840 4.340 0.000 0.000 0.305 284 R C -0.022 176.221 176.300 -0.094 0.000 1.053 284 R CA -0.166 55.920 56.100 -0.024 0.000 0.957 284 R CB 0.518 30.776 30.300 -0.069 0.000 1.022 284 R HN 0.216 nan 8.270 nan 0.000 0.461 285 C N 1.325 120.523 119.300 -0.172 0.000 4.609 285 C HA -0.152 4.308 4.460 0.000 0.000 0.284 285 C C 0.392 175.340 174.990 -0.070 0.000 1.186 285 C CA 0.651 59.442 59.018 -0.379 0.000 2.172 285 C CB -2.695 24.850 27.740 -0.325 0.000 1.320 285 C HN 0.906 nan 8.230 nan 0.000 0.721 286 S N 0.256 116.047 115.700 0.152 0.000 2.410 286 S HA 0.334 4.804 4.470 0.000 0.000 0.304 286 S C 1.058 175.851 174.600 0.322 0.000 1.095 286 S CA -0.349 58.008 58.200 0.261 0.000 1.089 286 S CB 0.446 63.854 63.200 0.347 0.000 0.968 286 S HN 0.389 nan 8.310 nan 0.000 0.480 287 D N 3.463 123.951 120.400 0.147 0.000 2.312 287 D HA -0.012 4.628 4.640 0.000 0.000 0.211 287 D C -0.168 176.101 176.300 -0.052 0.000 0.964 287 D CA 0.766 54.781 54.000 0.025 0.000 0.877 287 D CB 0.080 40.773 40.800 -0.178 0.000 0.924 287 D HN 0.477 nan 8.370 nan 0.000 0.515 288 F N 0.913 120.966 119.950 0.171 0.000 2.438 288 F HA 0.054 4.581 4.527 0.000 0.000 0.356 288 F C 1.788 177.685 175.800 0.161 0.000 1.099 288 F CA -0.364 57.720 58.000 0.140 0.000 1.185 288 F CB 1.402 40.477 39.000 0.124 0.000 1.115 288 F HN -0.296 nan 8.300 nan 0.000 0.526 289 S N 1.156 117.050 115.700 0.322 0.000 2.555 289 S HA -0.048 4.422 4.470 0.000 0.000 0.230 289 S C 0.552 175.294 174.600 0.236 0.000 0.978 289 S CA 1.072 59.423 58.200 0.251 0.000 0.934 289 S CB -0.296 63.009 63.200 0.176 0.000 0.766 289 S HN 0.781 nan 8.310 nan 0.000 0.533 290 T N 0.058 114.752 114.554 0.234 0.000 3.579 290 T HA 0.369 4.719 4.350 0.000 0.000 0.360 290 T C -1.570 173.148 174.700 0.031 0.000 1.285 290 T CA -0.507 61.671 62.100 0.131 0.000 1.127 290 T CB 1.494 70.419 68.868 0.095 0.000 1.244 290 T HN -0.110 nan 8.240 nan 0.000 0.476 291 T N 6.392 120.940 114.554 -0.009 0.000 2.912 291 T HA 0.429 4.779 4.350 0.000 0.000 0.326 291 T C 0.160 174.785 174.700 -0.125 0.000 1.080 291 T CA -0.659 61.386 62.100 -0.091 0.000 1.000 291 T CB 0.169 69.008 68.868 -0.047 0.000 1.008 291 T HN 0.605 nan 8.240 nan 0.000 0.473 292 I N 3.114 123.519 120.570 -0.274 0.000 2.517 292 I HA 0.101 4.271 4.170 0.000 0.000 0.285 292 I C 0.814 176.870 176.117 -0.101 0.000 1.106 292 I CA -0.182 60.907 61.300 -0.352 0.000 1.402 292 I CB 0.353 37.993 38.000 -0.600 0.000 1.399 292 I HN 0.609 nan 8.210 nan 0.000 0.535 293 D N 5.416 125.816 120.400 -0.001 0.000 2.453 293 D HA 0.050 4.690 4.640 0.000 0.000 0.223 293 D C 1.363 177.695 176.300 0.053 0.000 1.183 293 D CA 0.014 54.094 54.000 0.133 0.000 0.933 293 D CB 0.947 41.945 40.800 0.330 0.000 1.038 293 D HN 0.643 nan 8.370 nan 0.000 0.513 294 S N 2.249 117.976 115.700 0.044 0.000 2.359 294 S HA -0.287 4.183 4.470 0.000 0.000 0.222 294 S C 2.061 176.695 174.600 0.056 0.000 1.038 294 S CA 1.733 59.963 58.200 0.050 0.000 1.051 294 S CB -0.717 62.517 63.200 0.057 0.000 0.944 294 S HN 0.469 nan 8.310 nan 0.000 0.433 295 S N 2.598 118.336 115.700 0.063 0.000 2.441 295 S HA -0.081 4.389 4.470 0.000 0.000 0.242 295 S C 1.798 176.433 174.600 0.059 0.000 1.018 295 S CA 1.564 59.800 58.200 0.060 0.000 0.988 295 S CB -0.995 62.241 63.200 0.061 0.000 0.778 295 S HN 0.632 nan 8.310 nan 0.000 0.498 296 L N 0.233 121.495 121.223 0.064 0.000 2.253 296 L HA 0.136 4.476 4.340 0.000 0.000 0.205 296 L C 1.007 177.896 176.870 0.031 0.000 1.078 296 L CA 0.316 55.188 54.840 0.054 0.000 0.805 296 L CB -1.250 40.851 42.059 0.070 0.000 0.963 296 L HN 0.175 nan 8.230 nan 0.000 0.459 297 T N 3.733 118.301 114.554 0.023 0.000 2.928 297 T HA 0.269 4.619 4.350 0.000 0.000 0.305 297 T C 0.077 174.791 174.700 0.023 0.000 1.035 297 T CA 0.479 62.590 62.100 0.019 0.000 1.145 297 T CB 0.426 69.314 68.868 0.033 0.000 0.963 297 T HN 0.188 nan 8.240 nan 0.000 0.545 298 M N 0.764 120.372 119.600 0.014 0.000 2.779 298 M HA 0.856 5.336 4.480 0.000 0.000 0.277 298 M C -1.840 174.452 176.300 -0.013 0.000 1.284 298 M CA -1.202 54.102 55.300 0.007 0.000 0.801 298 M CB 1.944 34.551 32.600 0.013 0.000 1.712 298 M HN 0.189 nan 8.290 nan 0.000 0.453 299 V N 1.301 121.204 119.914 -0.019 0.000 2.655 299 V HA 0.435 4.555 4.120 0.000 0.000 0.301 299 V C -1.056 175.025 176.094 -0.022 0.000 1.082 299 V CA -0.415 61.860 62.300 -0.041 0.000 0.899 299 V CB 1.985 33.750 31.823 -0.097 0.000 1.014 299 V HN 0.884 nan 8.190 nan 0.000 0.429 300 M N 2.966 122.554 119.600 -0.019 0.000 2.209 300 M HA 0.584 5.064 4.480 0.000 0.000 0.355 300 M C 1.145 177.437 176.300 -0.014 0.000 1.171 300 M CA 0.468 55.762 55.300 -0.010 0.000 1.069 300 M CB 1.524 34.121 32.600 -0.005 0.000 1.622 300 M HN 1.000 nan 8.290 nan 0.000 0.459 301 G N 1.683 110.479 108.800 -0.007 0.000 2.225 301 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 301 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 301 G C 0.279 175.172 174.900 -0.013 0.000 1.024 301 G CA 0.396 45.492 45.100 -0.007 0.000 0.784 301 G HN 0.986 nan 8.290 nan 0.000 0.507 302 D N -1.219 119.169 120.400 -0.019 0.000 2.527 302 D HA -0.266 4.374 4.640 0.000 0.000 0.160 302 D C 1.030 177.287 176.300 -0.072 0.000 1.646 302 D CA 2.407 56.387 54.000 -0.033 0.000 1.652 302 D CB -1.370 39.424 40.800 -0.009 0.000 1.337 302 D HN 0.845 nan 8.370 nan 0.000 0.432 303 D N -0.185 120.184 120.400 -0.052 0.000 2.431 303 D HA 0.222 4.862 4.640 0.000 0.000 0.213 303 D C 0.582 176.853 176.300 -0.047 0.000 1.130 303 D CA -0.140 53.827 54.000 -0.056 0.000 0.834 303 D CB 0.123 40.908 40.800 -0.025 0.000 0.985 303 D HN 0.198 nan 8.370 nan 0.000 0.504 304 M N 1.795 121.369 119.600 -0.044 0.000 2.043 304 M HA 0.377 4.857 4.480 0.000 0.000 0.322 304 M C -1.713 174.567 176.300 -0.033 0.000 0.962 304 M CA -0.702 54.582 55.300 -0.026 0.000 0.927 304 M CB 1.488 34.081 32.600 -0.013 0.000 1.466 304 M HN -0.226 nan 8.290 nan 0.000 0.412 305 V N 4.523 124.422 119.914 -0.026 0.000 2.483 305 V HA 0.479 4.599 4.120 0.000 0.000 0.295 305 V C -0.379 175.735 176.094 0.032 0.000 1.035 305 V CA -0.770 61.522 62.300 -0.014 0.000 0.896 305 V CB 1.789 33.596 31.823 -0.025 0.000 0.986 305 V HN 0.736 nan 8.190 nan 0.000 0.447 306 K N 3.962 124.380 120.400 0.030 0.000 2.206 306 K HA 0.729 5.049 4.320 0.000 0.000 0.264 306 K C -1.087 175.539 176.600 0.044 0.000 0.967 306 K CA -0.571 55.738 56.287 0.035 0.000 0.844 306 K CB 1.825 34.332 32.500 0.013 0.000 1.099 306 K HN 0.603 nan 8.250 nan 0.000 0.441 307 V N 2.801 122.746 119.914 0.052 0.000 2.409 307 V HA 0.502 4.622 4.120 0.000 0.000 0.290 307 V C -0.589 175.417 176.094 -0.147 0.000 1.017 307 V CA -0.966 61.315 62.300 -0.032 0.000 0.841 307 V CB 1.104 32.984 31.823 0.095 0.000 1.003 307 V HN 0.603 nan 8.190 nan 0.000 0.426 308 I N 4.646 125.081 120.570 -0.225 0.000 2.291 308 I HA 0.753 4.923 4.170 0.000 0.000 0.290 308 I C 0.606 176.441 176.117 -0.468 0.000 1.050 308 I CA -0.215 60.901 61.300 -0.306 0.000 1.245 308 I CB 0.950 38.826 38.000 -0.207 0.000 1.405 308 I HN 0.921 nan 8.210 nan 0.000 0.478 309 A N 6.885 129.382 122.820 -0.538 0.000 2.365 309 A HA 0.780 5.100 4.320 0.000 0.000 0.318 309 A C -1.459 175.830 177.584 -0.493 0.000 1.091 309 A CA -0.518 51.214 52.037 -0.508 0.000 0.763 309 A CB 0.859 19.582 19.000 -0.462 0.000 1.248 309 A HN 0.612 nan 8.150 nan 0.000 0.442 310 W N 0.467 121.625 121.300 -0.236 0.000 2.578 310 W HA 0.670 5.330 4.660 -0.000 0.000 0.353 310 W C -0.709 175.859 176.519 0.082 0.000 1.088 310 W CA 0.124 57.320 57.345 -0.249 0.000 1.235 310 W CB 1.281 30.147 29.460 -0.990 0.000 1.362 310 W HN 0.707 nan 8.180 nan 0.000 0.592 311 Y N -0.986 119.390 120.300 0.126 0.000 2.409 311 Y HA 0.186 4.736 4.550 0.000 0.000 0.321 311 Y C -0.780 175.222 175.900 0.170 0.000 1.209 311 Y CA -2.001 56.186 58.100 0.146 0.000 1.086 311 Y CB 0.328 38.856 38.460 0.114 0.000 1.320 311 Y HN 0.412 nan 8.280 nan 0.000 0.440 312 D N 4.510 125.062 120.400 0.254 0.000 2.662 312 D HA -0.053 4.587 4.640 0.000 0.000 0.228 312 D C 0.883 177.304 176.300 0.203 0.000 1.093 312 D CA 0.654 54.774 54.000 0.199 0.000 1.075 312 D CB -0.093 40.913 40.800 0.343 0.000 1.122 312 D HN 0.794 nan 8.370 nan 0.000 0.475 313 N N 1.406 120.120 118.700 0.024 0.000 2.228 313 N HA -0.305 4.435 4.740 0.000 0.000 0.199 313 N C 1.222 176.860 175.510 0.213 0.000 0.985 313 N CA 1.522 54.666 53.050 0.156 0.000 0.909 313 N CB -0.178 38.199 38.487 -0.183 0.000 1.020 313 N HN 0.559 nan 8.380 nan 0.000 0.472 314 E N -0.957 119.352 120.200 0.183 0.000 2.094 314 E HA -0.023 4.327 4.350 0.000 0.000 0.193 314 E C 1.735 178.502 176.600 0.278 0.000 0.950 314 E CA -0.009 56.523 56.400 0.220 0.000 0.842 314 E CB -0.244 29.566 29.700 0.183 0.000 0.816 314 E HN 0.459 nan 8.360 nan 0.000 0.465 315 W N 1.270 122.651 121.300 0.135 0.000 2.443 315 W HA 0.019 4.679 4.660 0.000 0.000 0.296 315 W C 1.687 178.287 176.519 0.136 0.000 1.202 315 W CA 1.671 59.090 57.345 0.123 0.000 1.312 315 W CB -0.423 29.092 29.460 0.090 0.000 1.120 315 W HN 0.157 nan 8.180 nan 0.000 0.536 316 G N 0.077 109.030 108.800 0.255 0.000 2.433 316 G HA2 -0.400 3.560 3.960 0.000 0.000 0.216 316 G HA3 -0.400 3.560 3.960 0.000 0.000 0.216 316 G C 1.370 176.314 174.900 0.073 0.000 1.186 316 G CA 1.240 46.441 45.100 0.168 0.000 0.779 316 G HN 0.387 nan 8.290 nan 0.000 0.543 317 Y N 2.063 122.405 120.300 0.070 0.000 2.193 317 Y HA -0.178 4.372 4.550 0.000 0.000 0.285 317 Y C 2.994 178.878 175.900 -0.026 0.000 1.166 317 Y CA 1.841 59.971 58.100 0.050 0.000 1.181 317 Y CB -0.248 38.270 38.460 0.097 0.000 0.976 317 Y HN 0.219 nan 8.280 nan 0.000 0.520 318 S N -0.260 115.387 115.700 -0.088 0.000 2.453 318 S HA -0.148 4.322 4.470 0.000 0.000 0.231 318 S C 1.755 176.185 174.600 -0.284 0.000 1.005 318 S CA 0.822 58.910 58.200 -0.188 0.000 0.949 318 S CB -0.172 62.939 63.200 -0.148 0.000 0.774 318 S HN 0.499 nan 8.310 nan 0.000 0.510 319 Q N 0.588 120.162 119.800 -0.378 0.000 2.245 319 Q HA 0.157 4.497 4.340 0.000 0.000 0.201 319 Q C 1.972 177.857 176.000 -0.192 0.000 0.955 319 Q CA 0.638 56.246 55.803 -0.325 0.000 0.870 319 Q CB -0.043 28.519 28.738 -0.294 0.000 0.945 319 Q HN 0.267 nan 8.270 nan 0.000 0.461 320 R N -0.258 120.116 120.500 -0.210 0.000 2.119 320 R HA 0.029 4.369 4.340 0.000 0.000 0.222 320 R C 2.154 178.312 176.300 -0.237 0.000 1.088 320 R CA 0.488 56.470 56.100 -0.196 0.000 0.984 320 R CB -0.632 29.546 30.300 -0.203 0.000 0.884 320 R HN 0.093 nan 8.270 nan 0.000 0.447 321 V N 0.691 120.403 119.914 -0.337 0.000 2.759 321 V HA -0.114 4.006 4.120 0.000 0.000 0.256 321 V C 2.303 178.364 176.094 -0.054 0.000 1.080 321 V CA 1.025 63.146 62.300 -0.298 0.000 1.101 321 V CB -0.344 31.221 31.823 -0.430 0.000 0.698 321 V HN -0.026 nan 8.190 nan 0.000 0.477 322 V N -0.366 119.594 119.914 0.076 0.000 2.649 322 V HA -0.122 3.998 4.120 0.000 0.000 0.248 322 V C 2.198 178.297 176.094 0.007 0.000 1.054 322 V CA 1.568 63.970 62.300 0.171 0.000 1.073 322 V CB -0.459 31.355 31.823 -0.016 0.000 0.699 322 V HN 0.488 nan 8.190 nan 0.000 0.463 323 D N 0.140 120.509 120.400 -0.052 0.000 2.117 323 D HA -0.105 4.535 4.640 0.000 0.000 0.198 323 D C 1.987 178.239 176.300 -0.079 0.000 0.982 323 D CA 1.012 54.973 54.000 -0.065 0.000 0.828 323 D CB -0.070 40.691 40.800 -0.064 0.000 0.967 323 D HN 0.298 nan 8.370 nan 0.000 0.464 324 L N 0.851 122.020 121.223 -0.091 0.000 2.131 324 L HA -0.056 4.284 4.340 0.000 0.000 0.210 324 L C 2.050 178.836 176.870 -0.140 0.000 1.092 324 L CA 1.367 56.138 54.840 -0.116 0.000 0.759 324 L CB -0.435 41.565 42.059 -0.099 0.000 0.903 324 L HN -0.065 nan 8.230 nan 0.000 0.435 325 A N -1.608 121.159 122.820 -0.089 0.000 2.119 325 A HA -0.102 4.218 4.320 0.000 0.000 0.216 325 A C 1.815 179.350 177.584 -0.082 0.000 1.152 325 A CA 1.327 53.322 52.037 -0.070 0.000 0.708 325 A CB -0.435 18.583 19.000 0.031 0.000 0.805 325 A HN 0.462 nan 8.150 nan 0.000 0.460 326 D N -0.128 120.221 120.400 -0.085 0.000 2.240 326 D HA 0.027 4.667 4.640 0.000 0.000 0.206 326 D C 1.836 178.072 176.300 -0.107 0.000 0.963 326 D CA 0.607 54.554 54.000 -0.088 0.000 0.863 326 D CB -0.080 40.675 40.800 -0.075 0.000 0.973 326 D HN 0.504 nan 8.370 nan 0.000 0.501 327 I N 0.645 121.123 120.570 -0.153 0.000 2.163 327 I HA -0.224 3.946 4.170 0.000 0.000 0.240 327 I C 2.477 178.448 176.117 -0.244 0.000 1.081 327 I CA 0.593 61.775 61.300 -0.196 0.000 1.353 327 I CB -0.356 37.468 38.000 -0.293 0.000 1.054 327 I HN -0.150 nan 8.210 nan 0.000 0.407 328 V N 1.431 121.122 119.914 -0.373 0.000 2.250 328 V HA -0.398 3.722 4.120 0.000 0.000 0.250 328 V C 2.773 178.950 176.094 0.139 0.000 1.060 328 V CA 2.372 64.543 62.300 -0.216 0.000 1.030 328 V CB -1.173 30.613 31.823 -0.060 0.000 0.643 328 V HN 0.553 nan 8.190 nan 0.000 0.445 329 A N -0.018 122.813 122.820 0.018 0.000 1.902 329 A HA -0.269 4.051 4.320 0.000 0.000 0.217 329 A C 2.022 179.630 177.584 0.040 0.000 1.181 329 A CA 2.258 54.290 52.037 -0.009 0.000 0.623 329 A CB -0.879 18.046 19.000 -0.126 0.000 0.818 329 A HN 0.732 nan 8.150 nan 0.000 0.443 330 N N -0.484 118.212 118.700 -0.006 0.000 2.381 330 N HA -0.107 4.633 4.740 0.000 0.000 0.182 330 N C 0.399 175.912 175.510 0.006 0.000 1.025 330 N CA 1.120 54.166 53.050 -0.007 0.000 0.888 330 N CB -0.116 38.355 38.487 -0.027 0.000 0.965 330 N HN 0.483 nan 8.380 nan 0.000 0.438 331 N N -0.703 118.016 118.700 0.032 0.000 2.214 331 N HA 0.040 4.780 4.740 0.000 0.000 0.214 331 N C -0.604 174.684 175.510 -0.369 0.000 1.132 331 N CA -0.235 52.806 53.050 -0.015 0.000 0.856 331 N CB 0.385 39.016 38.487 0.240 0.000 1.020 331 N HN 0.271 nan 8.380 nan 0.000 0.509 332 W N 0.000 121.056 121.300 -0.407 0.000 2.388 332 W HA 0.000 4.660 4.660 0.000 0.000 0.303 332 W CA 0.000 57.060 57.345 -0.474 0.000 1.226 332 W CB 0.000 29.434 29.460 -0.043 0.000 1.126 332 W HN 0.000 nan 8.180 nan 0.000 0.535