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 3f67_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAIIAGETSI PSQGENXPAY HARPKNADGP LPIVIVVQEI FGVHEHIRDL DATA SEQUENCE CRRLAQEGYL AIAPELYFRQ GDPNEYHDIP TLFKELVSKV PDAQVLADLD DATA SEQUENCE HVASWAARHG GDAHRLLITG FCWGGRITWL YAAHNPQLKA AVAWYGKLVG DATA SEQUENCE EKSLNSPKHP VDIAVDLNAP VLGLYGAKDA SIPQDTVETX RQALRAANAT DATA SEQUENCE AEIVVYPEAD HAFNADYRAS YHEESAKDGW QRXLAWFAQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.537 175.510 0.044 0.000 1.280 -1 N CA 0.000 53.077 53.050 0.045 0.000 0.885 -1 N CB 0.000 38.519 38.487 0.054 0.000 1.341 0 A N 2.233 125.074 122.820 0.035 0.000 2.477 0 A HA 0.597 4.916 4.320 -0.001 0.000 0.246 0 A C 0.600 178.206 177.584 0.037 0.000 1.078 0 A CA -0.142 51.915 52.037 0.032 0.000 0.770 0 A CB -0.076 18.938 19.000 0.024 0.000 1.011 0 A HN 0.677 nan 8.150 nan 0.000 0.494 1 I N -0.466 120.126 120.570 0.037 0.000 3.002 1 I HA 0.750 4.920 4.170 -0.001 0.000 0.310 1 I C -0.927 175.205 176.117 0.024 0.000 1.087 1 I CA -1.124 60.200 61.300 0.039 0.000 1.017 1 I CB 1.904 39.938 38.000 0.056 0.000 1.226 1 I HN 0.342 nan 8.210 nan 0.000 0.443 2 I N 2.615 123.195 120.570 0.016 0.000 2.569 2 I HA 0.790 4.960 4.170 -0.001 0.000 0.296 2 I C -0.025 176.051 176.117 -0.069 0.000 1.028 2 I CA -0.541 60.754 61.300 -0.008 0.000 1.082 2 I CB 1.618 39.625 38.000 0.013 0.000 1.264 2 I HN 0.944 nan 8.210 nan 0.000 0.429 3 A N 3.349 126.084 122.820 -0.142 0.000 2.515 3 A HA 1.016 5.336 4.320 -0.001 0.000 0.296 3 A C -0.421 176.884 177.584 -0.465 0.000 1.094 3 A CA -0.396 51.424 52.037 -0.362 0.000 0.718 3 A CB 2.248 21.097 19.000 -0.251 0.000 1.307 3 A HN 0.950 nan 8.150 nan 0.000 0.408 4 G N -0.291 107.972 108.800 -0.896 0.000 2.559 4 G HA2 0.585 4.544 3.960 -0.001 0.000 0.291 4 G HA3 0.585 4.544 3.960 -0.001 0.000 0.291 4 G C -1.828 172.741 174.900 -0.551 0.000 1.424 4 G CA -0.663 44.082 45.100 -0.593 0.000 0.786 4 G HN 0.666 nan 8.290 nan 0.000 0.485 5 E N -0.226 119.894 120.200 -0.134 0.000 2.195 5 E HA 0.655 5.004 4.350 -0.001 0.000 0.271 5 E C -0.857 175.768 176.600 0.041 0.000 0.923 5 E CA -0.680 55.714 56.400 -0.010 0.000 0.790 5 E CB 2.537 32.256 29.700 0.031 0.000 1.155 5 E HN 0.397 nan 8.360 nan 0.000 0.402 6 T N 0.077 114.625 114.554 -0.010 0.000 2.778 6 T HA 0.411 4.760 4.350 -0.001 0.000 0.293 6 T C -1.417 173.144 174.700 -0.231 0.000 1.144 6 T CA -0.627 61.416 62.100 -0.095 0.000 1.010 6 T CB 1.590 70.379 68.868 -0.132 0.000 1.325 6 T HN 0.456 nan 8.240 nan 0.000 0.515 7 S N 1.579 117.123 115.700 -0.261 0.000 2.519 7 S HA 0.678 5.147 4.470 -0.001 0.000 0.309 7 S C -0.732 173.622 174.600 -0.410 0.000 1.100 7 S CA -0.765 57.249 58.200 -0.310 0.000 1.059 7 S CB 0.392 63.473 63.200 -0.198 0.000 1.008 7 S HN 0.638 nan 8.310 nan 0.000 0.478 8 I N 4.238 124.511 120.570 -0.494 0.000 2.315 8 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 8 I C -2.329 173.659 176.117 -0.215 0.000 1.006 8 I CA -2.587 58.417 61.300 -0.493 0.000 1.265 8 I CB 1.671 39.343 38.000 -0.548 0.000 1.387 8 I HN 0.439 nan 8.210 nan 0.000 0.475 9 P HA 0.066 nan 4.420 nan 0.000 0.271 9 P C -0.732 176.581 177.300 0.021 0.000 1.226 9 P CA -0.019 63.093 63.100 0.020 0.000 0.765 9 P CB 0.750 32.518 31.700 0.115 0.000 0.835 10 S N 2.700 118.347 115.700 -0.088 0.000 2.706 10 S HA 0.148 4.618 4.470 -0.001 0.000 0.270 10 S C -0.407 173.993 174.600 -0.334 0.000 1.163 10 S CA -0.419 57.567 58.200 -0.357 0.000 1.042 10 S CB 0.117 63.208 63.200 -0.182 0.000 1.079 10 S HN 0.493 nan 8.310 nan 0.000 0.474 11 Q N 2.712 122.166 119.800 -0.578 0.000 2.435 11 Q HA -0.256 4.084 4.340 -0.001 0.000 0.286 11 Q C 0.986 176.959 176.000 -0.045 0.000 1.229 11 Q CA 1.073 56.761 55.803 -0.192 0.000 0.884 11 Q CB -1.932 26.732 28.738 -0.123 0.000 1.245 11 Q HN 1.668 nan 8.270 nan 0.000 0.488 12 G N -1.630 107.159 108.800 -0.018 0.000 2.176 12 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.253 12 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.253 12 G C 0.065 174.990 174.900 0.042 0.000 0.979 12 G CA 0.473 45.587 45.100 0.024 0.000 0.641 12 G HN 0.334 nan 8.290 nan 0.000 0.530 13 E N -0.327 119.911 120.200 0.064 0.000 2.447 13 E HA 0.527 4.876 4.350 -0.001 0.000 0.251 13 E C -0.241 176.396 176.600 0.061 0.000 0.910 13 E CA -0.742 55.729 56.400 0.118 0.000 0.841 13 E CB 0.985 30.839 29.700 0.257 0.000 1.403 13 E HN 0.198 nan 8.360 nan 0.000 0.400 17 A N 0.798 123.490 122.820 -0.213 0.000 2.594 17 A HA 0.693 5.013 4.320 -0.001 0.000 0.295 17 A C -2.186 175.385 177.584 -0.022 0.000 1.071 17 A CA -0.686 51.260 52.037 -0.151 0.000 0.685 17 A CB 1.367 20.195 19.000 -0.287 0.000 1.285 17 A HN 0.499 nan 8.150 nan 0.000 0.405 18 Y N 1.447 121.694 120.300 -0.089 0.000 2.387 18 Y HA 0.684 5.233 4.550 -0.001 0.000 0.336 18 Y C 0.029 175.942 175.900 0.022 0.000 1.067 18 Y CA -0.178 57.886 58.100 -0.061 0.000 1.114 18 Y CB 1.319 39.735 38.460 -0.073 0.000 1.208 18 Y HN 0.953 nan 8.280 nan 0.000 0.458 19 H N 2.376 121.099 119.070 -0.578 0.000 2.930 19 H HA 0.931 5.486 4.556 -0.001 0.000 0.371 19 H C -1.894 173.171 175.328 -0.440 0.000 1.169 19 H CA -1.059 54.796 56.048 -0.322 0.000 1.157 19 H CB 1.572 31.298 29.762 -0.060 0.000 1.789 19 H HN 0.785 nan 8.280 nan 0.000 0.547 20 A N 2.569 125.318 122.820 -0.118 0.000 2.515 20 A HA 0.851 5.170 4.320 -0.001 0.000 0.298 20 A C -0.909 176.727 177.584 0.087 0.000 1.059 20 A CA -0.927 51.062 52.037 -0.080 0.000 0.698 20 A CB 1.784 20.788 19.000 0.007 0.000 1.289 20 A HN 1.085 nan 8.150 nan 0.000 0.404 21 R N 0.543 121.091 120.500 0.081 0.000 2.716 21 R HA 0.651 4.991 4.340 -0.001 0.000 0.271 21 R C -3.313 173.031 176.300 0.074 0.000 1.028 21 R CA -1.816 54.347 56.100 0.104 0.000 0.883 21 R CB 1.371 31.740 30.300 0.115 0.000 1.250 21 R HN 0.377 nan 8.270 nan 0.000 0.465 22 P HA -0.010 nan 4.420 nan 0.000 0.268 22 P C -0.347 176.974 177.300 0.035 0.000 1.204 22 P CA -0.058 63.068 63.100 0.044 0.000 0.768 22 P CB 0.922 32.637 31.700 0.025 0.000 0.842 23 K N 3.052 123.470 120.400 0.031 0.000 2.362 23 K HA -0.092 4.227 4.320 -0.001 0.000 0.200 23 K C 0.591 177.203 176.600 0.019 0.000 1.046 23 K CA 0.686 56.988 56.287 0.025 0.000 0.952 23 K CB 0.005 32.519 32.500 0.022 0.000 0.753 23 K HN 0.477 nan 8.250 nan 0.000 0.466 24 N N 0.446 119.156 118.700 0.016 0.000 2.898 24 N HA 0.108 4.848 4.740 -0.001 0.000 0.245 24 N C -1.549 173.964 175.510 0.004 0.000 1.185 24 N CA -0.316 52.740 53.050 0.009 0.000 0.879 24 N CB 1.289 39.781 38.487 0.008 0.000 1.157 24 N HN -0.020 nan 8.380 nan 0.000 0.503 25 A N 1.584 124.406 122.820 0.003 0.000 2.354 25 A HA 0.216 4.536 4.320 -0.001 0.000 0.281 25 A C 0.787 178.366 177.584 -0.008 0.000 1.174 25 A CA -0.476 51.559 52.037 -0.004 0.000 0.828 25 A CB 0.419 19.418 19.000 -0.003 0.000 1.099 25 A HN 0.541 nan 8.150 nan 0.000 0.516 26 D N 1.901 122.295 120.400 -0.010 0.000 2.178 26 D HA 0.104 4.744 4.640 -0.001 0.000 0.201 26 D C 1.085 177.377 176.300 -0.013 0.000 0.980 26 D CA 2.176 56.169 54.000 -0.011 0.000 0.842 26 D CB 0.327 41.120 40.800 -0.012 0.000 0.948 26 D HN 0.810 nan 8.370 nan 0.000 0.472 27 G N -1.422 107.369 108.800 -0.015 0.000 2.500 27 G HA2 0.362 4.321 3.960 -0.001 0.000 0.299 27 G HA3 0.362 4.321 3.960 -0.001 0.000 0.299 27 G C -2.794 172.094 174.900 -0.019 0.000 1.242 27 G CA -0.849 44.241 45.100 -0.018 0.000 0.859 27 G HN -0.189 nan 8.290 nan 0.000 0.481 28 P HA 0.419 nan 4.420 nan 0.000 0.268 28 P C -0.437 176.860 177.300 -0.005 0.000 1.204 28 P CA 0.004 63.093 63.100 -0.019 0.000 0.768 28 P CB 0.642 32.333 31.700 -0.015 0.000 0.842 29 L N 5.329 126.552 121.223 0.001 0.000 2.344 29 L HA 0.482 4.822 4.340 -0.001 0.000 0.272 29 L C -1.985 174.912 176.870 0.046 0.000 1.035 29 L CA -2.503 52.346 54.840 0.014 0.000 0.807 29 L CB 1.282 43.357 42.059 0.027 0.000 1.237 29 L HN 0.246 nan 8.230 nan 0.000 0.442 30 P HA 0.115 nan 4.420 nan 0.000 0.268 30 P C -0.888 176.536 177.300 0.206 0.000 1.205 30 P CA 0.236 63.424 63.100 0.146 0.000 0.771 30 P CB 0.653 32.486 31.700 0.220 0.000 0.858 31 I N 2.318 122.962 120.570 0.123 0.000 2.377 31 I HA 0.275 4.445 4.170 -0.001 0.000 0.293 31 I C -0.075 176.028 176.117 -0.024 0.000 0.987 31 I CA -1.001 60.351 61.300 0.086 0.000 1.185 31 I CB 1.920 39.954 38.000 0.057 0.000 1.341 31 I HN -0.001 nan 8.210 nan 0.000 0.455 32 V N 7.302 127.197 119.914 -0.032 0.000 2.350 32 V HA 0.388 4.508 4.120 -0.001 0.000 0.285 32 V C 0.229 176.305 176.094 -0.030 0.000 1.014 32 V CA -0.533 61.667 62.300 -0.166 0.000 0.831 32 V CB 1.365 33.016 31.823 -0.286 0.000 1.000 32 V HN 0.492 nan 8.190 nan 0.000 0.433 33 I N 4.930 125.476 120.570 -0.040 0.000 2.496 33 I HA 0.231 4.400 4.170 -0.001 0.000 0.285 33 I C -0.199 175.926 176.117 0.013 0.000 1.080 33 I CA -0.088 61.206 61.300 -0.011 0.000 1.404 33 I CB 1.363 39.324 38.000 -0.065 0.000 1.403 33 I HN 0.272 nan 8.210 nan 0.000 0.539 34 V N 7.632 127.582 119.914 0.061 0.000 2.357 34 V HA 0.262 4.381 4.120 -0.001 0.000 0.284 34 V C -0.010 176.154 176.094 0.117 0.000 1.018 34 V CA -0.641 61.733 62.300 0.123 0.000 0.841 34 V CB 1.721 33.647 31.823 0.172 0.000 0.991 34 V HN 0.385 nan 8.190 nan 0.000 0.437 35 V N 6.107 126.097 119.914 0.127 0.000 2.370 35 V HA 0.315 4.435 4.120 -0.001 0.000 0.279 35 V C 0.451 176.701 176.094 0.259 0.000 1.029 35 V CA -0.782 61.608 62.300 0.150 0.000 0.870 35 V CB 1.247 33.121 31.823 0.085 0.000 0.984 35 V HN 1.045 nan 8.190 nan 0.000 0.451 36 Q N 3.447 123.382 119.800 0.226 0.000 2.539 36 Q HA 0.192 4.532 4.340 -0.001 0.000 0.268 36 Q C -0.074 176.109 176.000 0.305 0.000 1.109 36 Q CA -0.058 55.858 55.803 0.188 0.000 0.968 36 Q CB 0.940 29.671 28.738 -0.012 0.000 1.309 36 Q HN 0.733 nan 8.270 nan 0.000 0.497 37 E N 0.585 120.923 120.200 0.230 0.000 3.196 37 E HA 0.047 4.397 4.350 -0.001 0.000 0.268 37 E C 1.185 177.723 176.600 -0.104 0.000 1.430 37 E CA 0.050 56.561 56.400 0.185 0.000 1.176 37 E CB 0.245 30.046 29.700 0.167 0.000 1.228 37 E HN 0.759 nan 8.360 nan 0.000 0.730 38 I N -2.101 118.256 120.570 -0.354 0.000 3.083 38 I HA -0.096 4.073 4.170 -0.001 0.000 0.273 38 I C 0.772 176.656 176.117 -0.388 0.000 1.297 38 I CA 0.899 61.945 61.300 -0.423 0.000 1.452 38 I CB -0.285 37.477 38.000 -0.398 0.000 1.078 38 I HN 0.222 nan 8.210 nan 0.000 0.484 39 F N 2.496 122.469 119.950 0.039 0.000 2.797 39 F HA 0.511 5.038 4.527 -0.001 0.000 0.302 39 F C 1.702 177.508 175.800 0.009 0.000 1.130 39 F CA 0.085 58.120 58.000 0.058 0.000 1.387 39 F CB -0.861 38.182 39.000 0.072 0.000 1.107 39 F HN 0.316 nan 8.300 nan 0.000 0.577 40 G N 0.111 108.874 108.800 -0.062 0.000 2.642 40 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.231 40 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.231 40 G C -0.494 174.392 174.900 -0.024 0.000 1.338 40 G CA -0.572 44.435 45.100 -0.153 0.000 0.883 40 G HN -0.006 nan 8.290 nan 0.000 0.570 41 V N 2.799 122.689 119.914 -0.041 0.000 2.055 41 V HA 0.201 4.320 4.120 -0.001 0.000 0.248 41 V C 1.186 177.255 176.094 -0.041 0.000 1.476 41 V CA 0.146 62.424 62.300 -0.036 0.000 1.417 41 V CB -0.447 31.343 31.823 -0.055 0.000 1.465 41 V HN 0.772 nan 8.190 nan 0.000 0.502 42 H N 2.114 121.132 119.070 -0.087 0.000 2.745 42 H HA 0.039 4.595 4.556 -0.001 0.000 0.373 42 H C 1.407 176.607 175.328 -0.214 0.000 1.226 42 H CA 0.212 56.188 56.048 -0.120 0.000 1.435 42 H CB 1.179 30.910 29.762 -0.050 0.000 1.461 42 H HN 0.556 nan 8.280 nan 0.000 0.616 43 E N 1.542 121.416 120.200 -0.543 0.000 2.147 43 E HA -0.294 4.055 4.350 -0.001 0.000 0.199 43 E C 1.941 178.437 176.600 -0.175 0.000 1.005 43 E CA 2.112 58.284 56.400 -0.381 0.000 0.810 43 E CB -0.470 28.953 29.700 -0.462 0.000 0.736 43 E HN 0.748 nan 8.360 nan 0.000 0.460 44 H N -0.284 118.769 119.070 -0.029 0.000 2.353 44 H HA -0.064 4.492 4.556 -0.001 0.000 0.300 44 H C 1.753 176.998 175.328 -0.138 0.000 1.090 44 H CA 2.021 58.001 56.048 -0.113 0.000 1.327 44 H CB -0.180 29.512 29.762 -0.117 0.000 1.383 44 H HN 0.201 nan 8.280 nan 0.000 0.508 45 I N 0.640 121.078 120.570 -0.220 0.000 2.252 45 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 45 I C 2.414 178.395 176.117 -0.228 0.000 1.102 45 I CA 1.145 62.282 61.300 -0.271 0.000 1.385 45 I CB -1.003 36.943 38.000 -0.090 0.000 1.064 45 I HN 0.316 nan 8.210 nan 0.000 0.414 46 R N 0.665 120.981 120.500 -0.306 0.000 2.083 46 R HA -0.225 4.114 4.340 -0.001 0.000 0.237 46 R C 2.070 178.252 176.300 -0.197 0.000 1.137 46 R CA 1.901 57.715 56.100 -0.477 0.000 0.951 46 R CB -0.486 29.244 30.300 -0.949 0.000 0.851 46 R HN 0.304 nan 8.270 nan 0.000 0.434 47 D N 0.835 121.106 120.400 -0.215 0.000 2.116 47 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 47 D C 1.845 178.072 176.300 -0.122 0.000 0.998 47 D CA 1.282 55.195 54.000 -0.146 0.000 0.836 47 D CB -0.076 40.625 40.800 -0.165 0.000 0.951 47 D HN 0.133 nan 8.370 nan 0.000 0.449 48 L N -0.285 120.803 121.223 -0.225 0.000 2.042 48 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 48 L C 2.850 179.816 176.870 0.160 0.000 1.076 48 L CA 0.977 55.762 54.840 -0.091 0.000 0.749 48 L CB -0.574 41.345 42.059 -0.233 0.000 0.893 48 L HN 0.247 nan 8.230 nan 0.000 0.432 49 C N -0.240 119.148 119.300 0.146 0.000 2.429 49 C HA -0.133 4.326 4.460 -0.001 0.000 0.277 49 C C 2.952 178.085 174.990 0.239 0.000 1.262 49 C CA 0.632 59.792 59.018 0.238 0.000 1.733 49 C CB -0.960 26.978 27.740 0.329 0.000 2.010 49 C HN 0.434 nan 8.230 nan 0.000 0.483 50 R N 0.357 120.984 120.500 0.212 0.000 2.096 50 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 50 R C 2.426 178.833 176.300 0.179 0.000 1.127 50 R CA 1.147 57.350 56.100 0.172 0.000 0.968 50 R CB -0.295 30.083 30.300 0.130 0.000 0.861 50 R HN 0.589 nan 8.270 nan 0.000 0.440 51 R N 0.506 121.118 120.500 0.186 0.000 2.096 51 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 51 R C 2.314 178.888 176.300 0.458 0.000 1.127 51 R CA 1.124 57.381 56.100 0.262 0.000 0.968 51 R CB -0.325 30.049 30.300 0.123 0.000 0.861 51 R HN 0.198 nan 8.270 nan 0.000 0.440 52 L N 0.007 121.524 121.223 0.491 0.000 2.093 52 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 52 L C 2.624 179.745 176.870 0.417 0.000 1.085 52 L CA 1.085 56.209 54.840 0.474 0.000 0.755 52 L CB -0.481 41.792 42.059 0.357 0.000 0.904 52 L HN 0.238 nan 8.230 nan 0.000 0.435 53 A N -0.546 122.454 122.820 0.300 0.000 1.972 53 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 53 A C 2.174 179.863 177.584 0.176 0.000 1.169 53 A CA 1.350 53.517 52.037 0.217 0.000 0.635 53 A CB -0.404 18.691 19.000 0.157 0.000 0.810 53 A HN 0.489 nan 8.150 nan 0.000 0.446 54 Q N -0.566 119.349 119.800 0.193 0.000 2.291 54 Q HA -0.116 4.224 4.340 -0.001 0.000 0.205 54 Q C 1.076 177.175 176.000 0.164 0.000 0.970 54 Q CA 1.065 56.963 55.803 0.158 0.000 0.876 54 Q CB 0.001 28.837 28.738 0.162 0.000 0.935 54 Q HN 0.611 nan 8.270 nan 0.000 0.455 55 E N -0.988 119.347 120.200 0.225 0.000 2.474 55 E HA 0.060 4.409 4.350 -0.001 0.000 0.194 55 E C 0.979 177.569 176.600 -0.017 0.000 1.041 55 E CA 0.679 57.191 56.400 0.187 0.000 0.874 55 E CB 1.040 30.959 29.700 0.365 0.000 0.914 55 E HN 0.460 nan 8.360 nan 0.000 0.498 56 G N 0.722 109.497 108.800 -0.041 0.000 2.168 56 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.197 56 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.197 56 G C -0.314 174.415 174.900 -0.286 0.000 0.997 56 G CA -0.452 44.538 45.100 -0.185 0.000 0.658 56 G HN 0.138 nan 8.290 nan 0.000 0.513 57 Y N -0.622 119.734 120.300 0.092 0.000 2.352 57 Y HA 0.656 5.205 4.550 -0.001 0.000 0.326 57 Y C 0.517 176.466 175.900 0.082 0.000 1.166 57 Y CA -1.263 56.882 58.100 0.076 0.000 1.182 57 Y CB 1.485 39.993 38.460 0.081 0.000 1.216 57 Y HN 0.150 nan 8.280 nan 0.000 0.474 58 L N 3.467 124.833 121.223 0.238 0.000 2.363 58 L HA 0.620 4.959 4.340 -0.001 0.000 0.286 58 L C -0.271 176.723 176.870 0.206 0.000 1.106 58 L CA -0.399 54.556 54.840 0.192 0.000 0.859 58 L CB -0.796 41.350 42.059 0.145 0.000 1.223 58 L HN 0.621 nan 8.230 nan 0.000 0.446 59 A N 6.701 129.644 122.820 0.205 0.000 2.304 59 A HA 0.799 5.118 4.320 -0.001 0.000 0.323 59 A C -0.608 177.080 177.584 0.173 0.000 1.195 59 A CA -0.467 51.677 52.037 0.179 0.000 0.826 59 A CB 0.419 19.540 19.000 0.202 0.000 1.184 59 A HN 0.707 nan 8.150 nan 0.000 0.496 60 I N 1.820 122.477 120.570 0.145 0.000 2.478 60 I HA 0.526 4.695 4.170 -0.001 0.000 0.287 60 I C 0.164 176.333 176.117 0.088 0.000 1.042 60 I CA -0.357 61.017 61.300 0.123 0.000 1.067 60 I CB 2.228 40.294 38.000 0.110 0.000 1.233 60 I HN 0.672 nan 8.210 nan 0.000 0.431 61 A N 8.557 131.437 122.820 0.100 0.000 2.293 61 A HA 0.759 5.078 4.320 -0.001 0.000 0.312 61 A C -2.686 174.908 177.584 0.017 0.000 1.309 61 A CA -1.552 50.530 52.037 0.076 0.000 0.839 61 A CB 0.391 19.455 19.000 0.107 0.000 1.155 61 A HN 0.337 nan 8.150 nan 0.000 0.501 62 P HA 0.229 nan 4.420 nan 0.000 0.284 62 P C -0.516 176.755 177.300 -0.048 0.000 1.253 62 P CA -0.220 62.839 63.100 -0.067 0.000 0.800 62 P CB 1.320 32.983 31.700 -0.061 0.000 0.961 63 E N 2.399 122.554 120.200 -0.075 0.000 1.802 63 E HA 0.109 4.458 4.350 -0.001 0.000 0.265 63 E C 0.674 177.319 176.600 0.075 0.000 1.168 63 E CA -0.008 56.367 56.400 -0.043 0.000 1.033 63 E CB -1.162 28.517 29.700 -0.035 0.000 1.095 63 E HN 0.322 nan 8.360 nan 0.000 0.436 64 L N 3.171 124.414 121.223 0.033 0.000 2.265 64 L HA -0.142 4.198 4.340 -0.001 0.000 0.215 64 L C 0.843 177.923 176.870 0.349 0.000 1.117 64 L CA 0.606 55.568 54.840 0.203 0.000 0.782 64 L CB -0.262 41.930 42.059 0.222 0.000 0.914 64 L HN 0.579 nan 8.230 nan 0.000 0.441 65 Y N -0.892 119.446 120.300 0.065 0.000 2.490 65 Y HA -0.024 4.525 4.550 -0.001 0.000 0.281 65 Y C 2.049 177.945 175.900 -0.006 0.000 1.174 65 Y CA -1.113 56.967 58.100 -0.033 0.000 1.295 65 Y CB -1.331 37.058 38.460 -0.118 0.000 1.062 65 Y HN 0.243 nan 8.280 nan 0.000 0.522 66 F N 0.141 120.147 119.950 0.092 0.000 2.202 66 F HA -0.174 4.353 4.527 -0.001 0.000 0.301 66 F C 1.924 177.741 175.800 0.028 0.000 1.082 66 F CA 1.245 59.270 58.000 0.042 0.000 1.313 66 F CB -0.505 38.499 39.000 0.006 0.000 1.024 66 F HN -0.194 nan 8.300 nan 0.000 0.495 67 R N 0.003 120.011 120.500 -0.820 0.000 2.119 67 R HA -0.031 4.309 4.340 -0.001 0.000 0.222 67 R C 1.984 178.120 176.300 -0.272 0.000 1.088 67 R CA 1.248 56.969 56.100 -0.632 0.000 0.984 67 R CB -0.296 29.604 30.300 -0.666 0.000 0.884 67 R HN 0.350 nan 8.270 nan 0.000 0.447 68 Q N -0.873 118.809 119.800 -0.196 0.000 2.259 68 Q HA 0.221 4.560 4.340 -0.001 0.000 0.201 68 Q C 0.559 176.518 176.000 -0.069 0.000 0.938 68 Q CA 0.910 56.631 55.803 -0.136 0.000 0.872 68 Q CB 1.192 29.822 28.738 -0.179 0.000 0.971 68 Q HN 0.363 nan 8.270 nan 0.000 0.494 69 G N -0.717 108.076 108.800 -0.012 0.000 2.324 69 G HA2 0.221 4.181 3.960 -0.001 0.000 0.293 69 G HA3 0.221 4.181 3.960 -0.001 0.000 0.293 69 G C -2.026 172.947 174.900 0.122 0.000 1.297 69 G CA -0.688 44.446 45.100 0.056 0.000 0.853 69 G HN -0.062 nan 8.290 nan 0.000 0.535 70 D N 0.190 120.672 120.400 0.136 0.000 2.425 70 D HA 0.558 5.197 4.640 -0.001 0.000 0.240 70 D C -1.126 175.296 176.300 0.204 0.000 1.080 70 D CA -2.255 51.826 54.000 0.135 0.000 0.836 70 D CB 2.442 43.278 40.800 0.060 0.000 1.125 70 D HN 0.014 nan 8.370 nan 0.000 0.525 71 P HA -0.109 nan 4.420 nan 0.000 0.219 71 P C 0.725 178.175 177.300 0.250 0.000 1.146 71 P CA 0.625 63.911 63.100 0.311 0.000 0.808 71 P CB 0.390 32.252 31.700 0.269 0.000 0.779 72 N N 0.352 119.132 118.700 0.133 0.000 2.519 72 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 72 N C 1.274 176.728 175.510 -0.095 0.000 1.062 72 N CA 0.787 53.866 53.050 0.048 0.000 0.910 72 N CB -0.377 38.132 38.487 0.036 0.000 0.958 72 N HN 0.431 nan 8.380 nan 0.000 0.445 73 E N -0.502 119.595 120.200 -0.171 0.000 2.502 73 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 73 E C -0.471 175.606 176.600 -0.871 0.000 1.062 73 E CA 0.218 56.342 56.400 -0.459 0.000 0.867 73 E CB 0.144 29.570 29.700 -0.456 0.000 0.888 73 E HN 0.361 nan 8.360 nan 0.000 0.510 74 Y N -0.780 119.315 120.300 -0.341 0.000 2.468 74 Y HA 0.254 4.804 4.550 -0.001 0.000 0.342 74 Y C 0.869 176.510 175.900 -0.432 0.000 1.021 74 Y CA -0.826 57.087 58.100 -0.311 0.000 1.079 74 Y CB 1.223 39.635 38.460 -0.080 0.000 1.226 74 Y HN 0.010 nan 8.280 nan 0.000 0.460 75 H N 0.533 119.722 119.070 0.200 0.000 2.916 75 H HA 0.165 4.720 4.556 -0.001 0.000 0.262 75 H C -1.016 174.392 175.328 0.134 0.000 1.178 75 H CA -0.018 56.110 56.048 0.132 0.000 1.090 75 H CB 0.745 30.548 29.762 0.068 0.000 1.657 75 H HN 0.745 nan 8.280 nan 0.000 0.601 76 D N -0.123 120.422 120.400 0.241 0.000 2.857 76 D HA 0.130 4.769 4.640 -0.001 0.000 0.227 76 D C 0.673 177.079 176.300 0.177 0.000 1.192 76 D CA -0.643 53.468 54.000 0.185 0.000 0.857 76 D CB 1.553 42.441 40.800 0.147 0.000 1.645 76 D HN -0.114 nan 8.370 nan 0.000 0.482 77 I N 0.696 121.366 120.570 0.167 0.000 2.226 77 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 77 I C -0.816 175.367 176.117 0.110 0.000 1.100 77 I CA 1.014 62.412 61.300 0.163 0.000 1.374 77 I CB -1.069 37.032 38.000 0.169 0.000 1.057 77 I HN 0.339 nan 8.210 nan 0.000 0.413 78 P HA -0.131 nan 4.420 nan 0.000 0.215 78 P C 1.617 178.964 177.300 0.079 0.000 1.153 78 P CA 1.602 64.753 63.100 0.085 0.000 0.853 78 P CB -0.083 31.656 31.700 0.064 0.000 0.788 79 T N -0.176 114.416 114.554 0.064 0.000 2.777 79 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 79 T C 1.659 176.227 174.700 -0.221 0.000 1.040 79 T CA 0.819 62.934 62.100 0.026 0.000 1.141 79 T CB -0.910 68.051 68.868 0.156 0.000 0.868 79 T HN -0.005 nan 8.240 nan 0.000 0.444 80 L N 0.812 121.884 121.223 -0.250 0.000 2.012 80 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 80 L C 2.010 178.643 176.870 -0.396 0.000 1.073 80 L CA 1.745 56.249 54.840 -0.561 0.000 0.748 80 L CB -0.970 40.998 42.059 -0.153 0.000 0.891 80 L HN 0.243 nan 8.230 nan 0.000 0.431 81 F N 0.343 120.137 119.950 -0.260 0.000 2.146 81 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 81 F C 2.578 178.259 175.800 -0.198 0.000 1.096 81 F CA 2.178 60.055 58.000 -0.205 0.000 1.275 81 F CB -0.254 38.684 39.000 -0.104 0.000 1.008 81 F HN 0.136 nan 8.300 nan 0.000 0.480 82 K N -0.115 120.220 120.400 -0.108 0.000 2.025 82 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 82 K C 1.764 178.221 176.600 -0.237 0.000 1.049 82 K CA 1.713 57.914 56.287 -0.143 0.000 0.933 82 K CB -0.083 32.407 32.500 -0.016 0.000 0.714 82 K HN 0.183 nan 8.250 nan 0.000 0.438 83 E N -0.054 119.979 120.200 -0.278 0.000 2.400 83 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 83 E C 1.446 177.861 176.600 -0.309 0.000 1.012 83 E CA 0.394 56.657 56.400 -0.228 0.000 0.875 83 E CB 0.470 30.124 29.700 -0.076 0.000 0.859 83 E HN 0.246 nan 8.360 nan 0.000 0.498 84 L N -0.952 119.970 121.223 -0.502 0.000 2.775 84 L HA 0.124 4.464 4.340 -0.001 0.000 0.175 84 L C 1.942 178.419 176.870 -0.655 0.000 1.110 84 L CA 0.559 55.095 54.840 -0.507 0.000 0.862 84 L CB -0.496 41.248 42.059 -0.525 0.000 1.381 84 L HN -0.205 nan 8.230 nan 0.000 0.499 85 V N 0.810 120.263 119.914 -0.768 0.000 2.324 85 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 85 V C 2.685 178.365 176.094 -0.690 0.000 1.060 85 V CA 2.124 63.896 62.300 -0.881 0.000 1.042 85 V CB -1.268 30.160 31.823 -0.658 0.000 0.650 85 V HN 0.703 nan 8.190 nan 0.000 0.450 86 S N -0.406 114.824 115.700 -0.783 0.000 2.507 86 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 86 S C 1.583 175.991 174.600 -0.320 0.000 0.988 86 S CA 0.836 58.685 58.200 -0.585 0.000 0.944 86 S CB -0.352 62.473 63.200 -0.626 0.000 0.762 86 S HN 0.678 nan 8.310 nan 0.000 0.526 87 K N 0.861 121.063 120.400 -0.331 0.000 2.374 87 K HA 0.267 4.586 4.320 -0.001 0.000 0.196 87 K C -0.610 175.874 176.600 -0.193 0.000 1.023 87 K CA -0.013 56.138 56.287 -0.225 0.000 1.103 87 K CB 0.668 33.040 32.500 -0.212 0.000 0.848 87 K HN 0.237 nan 8.250 nan 0.000 0.528 88 V N 4.195 123.980 119.914 -0.215 0.000 2.348 88 V HA 0.176 4.296 4.120 -0.001 0.000 0.270 88 V C -2.441 173.664 176.094 0.018 0.000 1.037 88 V CA -2.132 60.097 62.300 -0.117 0.000 0.872 88 V CB 0.856 32.569 31.823 -0.183 0.000 1.002 88 V HN -0.007 nan 8.190 nan 0.000 0.464 89 P HA 0.231 nan 4.420 nan 0.000 0.275 89 P C 0.302 177.649 177.300 0.079 0.000 1.227 89 P CA -0.291 62.830 63.100 0.034 0.000 0.781 89 P CB 0.881 32.587 31.700 0.010 0.000 0.906 90 D N 2.359 122.798 120.400 0.066 0.000 2.133 90 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 90 D C 1.926 178.244 176.300 0.030 0.000 0.997 90 D CA 1.884 55.915 54.000 0.051 0.000 0.840 90 D CB -0.616 40.188 40.800 0.006 0.000 0.947 90 D HN 0.373 nan 8.370 nan 0.000 0.452 91 A N 0.779 123.613 122.820 0.023 0.000 1.908 91 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 91 A C 2.147 179.752 177.584 0.034 0.000 1.181 91 A CA 1.924 53.973 52.037 0.019 0.000 0.627 91 A CB -0.731 18.288 19.000 0.032 0.000 0.818 91 A HN 0.287 nan 8.150 nan 0.000 0.445 92 Q N -0.204 119.626 119.800 0.050 0.000 2.084 92 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 92 Q C 1.991 178.048 176.000 0.095 0.000 0.978 92 Q CA 2.093 57.935 55.803 0.065 0.000 0.844 92 Q CB -0.228 28.539 28.738 0.049 0.000 0.898 92 Q HN 0.417 nan 8.270 nan 0.000 0.426 93 V N 1.246 121.229 119.914 0.115 0.000 2.295 93 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 93 V C 2.390 178.523 176.094 0.065 0.000 1.049 93 V CA 1.637 64.025 62.300 0.147 0.000 1.024 93 V CB -0.540 31.406 31.823 0.204 0.000 0.648 93 V HN 0.397 nan 8.190 nan 0.000 0.447 94 L N 0.031 121.253 121.223 -0.003 0.000 2.093 94 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 94 L C 2.712 179.595 176.870 0.022 0.000 1.085 94 L CA 1.472 56.262 54.840 -0.084 0.000 0.755 94 L CB -0.843 40.941 42.059 -0.458 0.000 0.904 94 L HN 0.362 nan 8.230 nan 0.000 0.435 95 A N -0.174 122.692 122.820 0.077 0.000 1.930 95 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 95 A C 1.919 179.702 177.584 0.332 0.000 1.175 95 A CA 1.747 53.928 52.037 0.240 0.000 0.627 95 A CB -0.408 18.721 19.000 0.215 0.000 0.815 95 A HN 0.323 nan 8.150 nan 0.000 0.443 96 D N 0.173 120.697 120.400 0.207 0.000 2.117 96 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 96 D C 1.945 178.337 176.300 0.154 0.000 0.987 96 D CA 0.971 55.084 54.000 0.188 0.000 0.829 96 D CB -0.304 40.588 40.800 0.154 0.000 0.961 96 D HN 0.461 nan 8.370 nan 0.000 0.460 97 L N 0.873 122.124 121.223 0.047 0.000 2.083 97 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 97 L C 1.950 178.844 176.870 0.041 0.000 1.083 97 L CA 0.939 55.701 54.840 -0.130 0.000 0.752 97 L CB -0.346 41.329 42.059 -0.640 0.000 0.899 97 L HN -0.084 nan 8.230 nan 0.000 0.433 98 D N -0.603 119.947 120.400 0.251 0.000 2.149 98 D HA -0.200 4.439 4.640 -0.001 0.000 0.198 98 D C 2.048 178.411 176.300 0.105 0.000 0.990 98 D CA 1.491 55.646 54.000 0.258 0.000 0.839 98 D CB -0.233 40.714 40.800 0.245 0.000 0.948 98 D HN 0.435 nan 8.370 nan 0.000 0.460 99 H N -0.401 118.747 119.070 0.129 0.000 2.423 99 H HA 0.007 4.563 4.556 -0.001 0.000 0.297 99 H C 2.202 177.603 175.328 0.121 0.000 1.075 99 H CA 0.513 56.631 56.048 0.116 0.000 1.342 99 H CB -0.046 29.771 29.762 0.091 0.000 1.395 99 H HN -0.047 nan 8.280 nan 0.000 0.530 100 V N 0.520 120.540 119.914 0.177 0.000 2.343 100 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 100 V C 2.548 178.766 176.094 0.206 0.000 1.051 100 V CA 1.688 64.067 62.300 0.131 0.000 1.036 100 V CB -0.956 30.886 31.823 0.032 0.000 0.654 100 V HN 0.584 nan 8.190 nan 0.000 0.451 101 A N -0.875 122.034 122.820 0.148 0.000 1.902 101 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 101 A C 2.550 180.207 177.584 0.122 0.000 1.181 101 A CA 2.246 54.362 52.037 0.132 0.000 0.623 101 A CB -0.780 18.302 19.000 0.136 0.000 0.818 101 A HN 0.470 nan 8.150 nan 0.000 0.443 102 S N -1.810 113.960 115.700 0.116 0.000 2.356 102 S HA -0.221 4.249 4.470 -0.001 0.000 0.223 102 S C 1.669 176.365 174.600 0.159 0.000 1.032 102 S CA 1.722 59.974 58.200 0.087 0.000 1.005 102 S CB -0.493 62.730 63.200 0.039 0.000 0.867 102 S HN 0.772 nan 8.310 nan 0.000 0.449 103 W N 2.037 123.370 121.300 0.054 0.000 2.358 103 W HA -0.057 4.603 4.660 -0.001 0.000 0.303 103 W C 2.324 178.936 176.519 0.155 0.000 1.208 103 W CA 1.589 58.997 57.345 0.104 0.000 1.274 103 W CB -0.739 28.713 29.460 -0.013 0.000 1.138 103 W HN 0.337 nan 8.180 nan 0.000 0.515 104 A N 0.809 123.800 122.820 0.285 0.000 1.940 104 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 104 A C 2.068 179.586 177.584 -0.110 0.000 1.176 104 A CA 2.356 54.434 52.037 0.069 0.000 0.631 104 A CB -1.538 17.579 19.000 0.194 0.000 0.814 104 A HN 0.462 nan 8.150 nan 0.000 0.446 105 A N -0.933 121.847 122.820 -0.066 0.000 2.121 105 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 105 A C 2.105 179.576 177.584 -0.189 0.000 1.154 105 A CA 1.254 53.224 52.037 -0.111 0.000 0.679 105 A CB -0.303 18.642 19.000 -0.091 0.000 0.795 105 A HN 0.513 nan 8.150 nan 0.000 0.458 106 R N -1.322 119.013 120.500 -0.275 0.000 2.362 106 R HA 0.142 4.481 4.340 -0.001 0.000 0.227 106 R C -0.109 175.672 176.300 -0.866 0.000 0.905 106 R CA 0.122 55.942 56.100 -0.466 0.000 1.067 106 R CB 0.204 30.245 30.300 -0.432 0.000 1.078 106 R HN 0.602 nan 8.270 nan 0.000 0.516 107 H N -1.229 117.475 119.070 -0.610 0.000 2.637 107 H HA 0.230 4.786 4.556 -0.001 0.000 0.245 107 H C 0.668 175.720 175.328 -0.462 0.000 1.190 107 H CA 0.529 56.144 56.048 -0.722 0.000 0.934 107 H CB 1.606 30.437 29.762 -1.552 0.000 1.950 107 H HN 0.401 nan 8.280 nan 0.000 0.614 108 G N 0.379 109.038 108.800 -0.235 0.000 2.205 108 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.180 108 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.180 108 G C 0.596 175.450 174.900 -0.076 0.000 1.004 108 G CA -0.281 44.744 45.100 -0.125 0.000 0.670 108 G HN 0.641 nan 8.290 nan 0.000 0.496 109 G N -0.492 108.255 108.800 -0.087 0.000 2.462 109 G HA2 0.516 4.475 3.960 -0.001 0.000 0.319 109 G HA3 0.516 4.475 3.960 -0.001 0.000 0.319 109 G C -1.249 173.626 174.900 -0.042 0.000 1.171 109 G CA 0.069 45.150 45.100 -0.031 0.000 0.920 109 G HN 0.134 nan 8.290 nan 0.000 0.499 110 D N 0.631 121.024 120.400 -0.012 0.000 2.317 110 D HA 0.402 5.042 4.640 -0.001 0.000 0.234 110 D C 1.302 177.579 176.300 -0.037 0.000 1.112 110 D CA -0.158 53.835 54.000 -0.012 0.000 0.840 110 D CB 1.610 42.431 40.800 0.035 0.000 1.078 110 D HN 0.288 nan 8.370 nan 0.000 0.486 111 A N 4.439 127.183 122.820 -0.127 0.000 2.024 111 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 111 A C 1.433 178.877 177.584 -0.234 0.000 1.164 111 A CA 1.211 53.120 52.037 -0.212 0.000 0.643 111 A CB -0.416 18.383 19.000 -0.334 0.000 0.806 111 A HN 0.684 nan 8.150 nan 0.000 0.451 112 H N -0.966 118.109 119.070 0.009 0.000 2.526 112 H HA 0.193 4.748 4.556 -0.001 0.000 0.274 112 H C 0.142 175.487 175.328 0.029 0.000 0.999 112 H CA 0.413 56.470 56.048 0.015 0.000 1.157 112 H CB 0.162 29.932 29.762 0.014 0.000 1.407 112 H HN 0.499 nan 8.280 nan 0.000 0.568 113 R N 0.794 121.355 120.500 0.101 0.000 2.718 113 R HA 0.174 4.513 4.340 -0.001 0.000 0.307 113 R C -0.904 175.416 176.300 0.032 0.000 1.244 113 R CA -0.450 55.706 56.100 0.092 0.000 1.348 113 R CB 0.795 31.161 30.300 0.110 0.000 1.304 113 R HN -0.085 nan 8.270 nan 0.000 0.663 114 L N 1.606 122.828 121.223 -0.001 0.000 2.292 114 L HA 0.500 4.839 4.340 -0.001 0.000 0.284 114 L C -0.977 175.828 176.870 -0.109 0.000 1.065 114 L CA -0.129 54.694 54.840 -0.028 0.000 0.806 114 L CB 0.769 42.839 42.059 0.018 0.000 1.175 114 L HN 0.203 nan 8.230 nan 0.000 0.431 115 L N 5.738 126.848 121.223 -0.188 0.000 2.327 115 L HA 0.656 4.995 4.340 -0.001 0.000 0.258 115 L C -0.920 175.800 176.870 -0.251 0.000 1.024 115 L CA -0.744 53.863 54.840 -0.390 0.000 0.825 115 L CB 2.280 43.769 42.059 -0.950 0.000 1.386 115 L HN 0.590 nan 8.230 nan 0.000 0.417 116 I N -0.189 120.293 120.570 -0.147 0.000 2.752 116 I HA 0.570 4.739 4.170 -0.001 0.000 0.295 116 I C -1.307 174.877 176.117 0.112 0.000 1.219 116 I CA 0.131 61.419 61.300 -0.022 0.000 1.030 116 I CB 2.594 40.611 38.000 0.028 0.000 1.259 116 I HN 0.614 nan 8.210 nan 0.000 0.423 117 T N 3.981 118.580 114.554 0.076 0.000 2.903 117 T HA 0.884 5.233 4.350 -0.001 0.000 0.299 117 T C -0.844 173.782 174.700 -0.122 0.000 1.093 117 T CA -0.331 61.784 62.100 0.024 0.000 1.002 117 T CB 1.721 70.677 68.868 0.147 0.000 1.127 117 T HN 0.966 nan 8.240 nan 0.000 0.488 118 G N 1.770 110.361 108.800 -0.348 0.000 2.698 118 G HA2 0.668 4.627 3.960 -0.001 0.000 0.293 118 G HA3 0.668 4.627 3.960 -0.001 0.000 0.293 118 G C -2.119 172.387 174.900 -0.655 0.000 1.437 118 G CA -0.630 44.272 45.100 -0.331 0.000 0.852 118 G HN 0.563 nan 8.290 nan 0.000 0.499 119 F N 0.482 120.404 119.950 -0.046 0.000 2.540 119 F HA 0.518 5.045 4.527 -0.001 0.000 0.317 119 F C 1.242 177.085 175.800 0.072 0.000 1.104 119 F CA -0.216 57.697 58.000 -0.146 0.000 0.913 119 F CB 1.314 40.211 39.000 -0.172 0.000 1.170 119 F HN 0.825 nan 8.300 nan 0.000 0.450 120 C N 0.592 120.045 119.300 0.254 0.000 1.976 120 C HA -0.366 4.094 4.460 -0.001 0.000 0.111 120 C C 2.257 177.485 174.990 0.397 0.000 0.830 120 C CA 0.408 59.704 59.018 0.463 0.000 0.873 120 C CB -1.769 26.318 27.740 0.579 0.000 3.215 120 C HN 1.092 nan 8.230 nan 0.000 1.057 121 W N 2.568 124.007 121.300 0.232 0.000 2.305 121 W HA -0.022 4.637 4.660 -0.000 0.000 0.308 121 W C 2.177 178.804 176.519 0.181 0.000 1.226 121 W CA 2.813 60.281 57.345 0.206 0.000 1.253 121 W CB -0.933 28.644 29.460 0.195 0.000 1.146 121 W HN 0.776 nan 8.180 nan 0.000 0.507 122 G N -0.335 108.676 108.800 0.351 0.000 2.471 122 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.219 122 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.219 122 G C 1.604 176.475 174.900 -0.048 0.000 1.125 122 G CA 0.876 46.042 45.100 0.110 0.000 0.775 122 G HN 0.522 nan 8.290 nan 0.000 0.548 123 G N 0.297 109.091 108.800 -0.010 0.000 2.403 123 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.216 123 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.216 123 G C 1.717 176.682 174.900 0.108 0.000 1.154 123 G CA 0.814 45.886 45.100 -0.047 0.000 0.784 123 G HN 0.470 nan 8.290 nan 0.000 0.538 124 R N 0.016 120.587 120.500 0.117 0.000 2.066 124 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 124 R C 2.367 178.707 176.300 0.067 0.000 1.131 124 R CA 1.057 57.264 56.100 0.179 0.000 0.955 124 R CB -0.267 30.077 30.300 0.074 0.000 0.851 124 R HN 0.229 nan 8.270 nan 0.000 0.432 125 I N 1.214 121.667 120.570 -0.195 0.000 2.264 125 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 125 I C 2.076 178.180 176.117 -0.022 0.000 1.111 125 I CA 1.564 62.736 61.300 -0.214 0.000 1.382 125 I CB -1.404 36.300 38.000 -0.493 0.000 1.060 125 I HN 0.285 nan 8.210 nan 0.000 0.418 126 T N -0.034 114.497 114.554 -0.038 0.000 2.635 126 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 126 T C 1.643 176.358 174.700 0.026 0.000 1.040 126 T CA 1.862 63.939 62.100 -0.039 0.000 1.156 126 T CB -0.429 68.331 68.868 -0.180 0.000 0.863 126 T HN 0.365 nan 8.240 nan 0.000 0.430 127 W N 1.288 122.605 121.300 0.028 0.000 2.335 127 W HA -0.018 4.641 4.660 -0.001 0.000 0.311 127 W C 2.220 178.769 176.519 0.051 0.000 1.213 127 W CA 0.439 57.808 57.345 0.040 0.000 1.274 127 W CB -0.669 28.814 29.460 0.037 0.000 1.148 127 W HN 0.192 nan 8.180 nan 0.000 0.498 128 L N -1.299 120.099 121.223 0.291 0.000 2.042 128 L HA -0.286 4.054 4.340 -0.001 0.000 0.210 128 L C 2.321 179.305 176.870 0.191 0.000 1.076 128 L CA 1.480 56.431 54.840 0.186 0.000 0.749 128 L CB -1.243 40.877 42.059 0.103 0.000 0.893 128 L HN 0.063 nan 8.230 nan 0.000 0.432 129 Y N 0.779 121.118 120.300 0.066 0.000 2.274 129 Y HA -0.201 4.348 4.550 -0.001 0.000 0.290 129 Y C 2.498 178.468 175.900 0.116 0.000 1.145 129 Y CA 0.912 59.061 58.100 0.081 0.000 1.203 129 Y CB -0.270 38.208 38.460 0.030 0.000 0.984 129 Y HN 0.111 nan 8.280 nan 0.000 0.533 130 A N -0.354 122.529 122.820 0.104 0.000 2.070 130 A HA 0.018 4.337 4.320 -0.001 0.000 0.220 130 A C 2.162 179.758 177.584 0.021 0.000 1.159 130 A CA 1.440 53.498 52.037 0.036 0.000 0.656 130 A CB -1.034 18.010 19.000 0.073 0.000 0.800 130 A HN 0.463 nan 8.150 nan 0.000 0.453 131 A N -2.136 120.723 122.820 0.064 0.000 2.308 131 A HA 0.297 4.616 4.320 -0.001 0.000 0.217 131 A C 1.516 179.113 177.584 0.022 0.000 1.216 131 A CA 1.056 53.123 52.037 0.050 0.000 0.864 131 A CB -0.470 18.583 19.000 0.088 0.000 0.902 131 A HN 0.730 nan 8.150 nan 0.000 0.499 132 H N -0.480 118.496 119.070 -0.156 0.000 2.422 132 H HA 0.210 4.765 4.556 -0.001 0.000 0.303 132 H C 0.415 175.584 175.328 -0.265 0.000 1.033 132 H CA 0.753 56.689 56.048 -0.187 0.000 1.335 132 H CB 0.185 29.845 29.762 -0.170 0.000 1.458 132 H HN 0.357 nan 8.280 nan 0.000 0.556 133 N N 1.462 119.878 118.700 -0.473 0.000 2.485 133 N HA 0.114 4.853 4.740 -0.001 0.000 0.243 133 N C -2.064 173.290 175.510 -0.260 0.000 0.987 133 N CA -2.503 50.280 53.050 -0.445 0.000 0.940 133 N CB 1.597 39.745 38.487 -0.565 0.000 1.122 133 N HN 0.204 nan 8.380 nan 0.000 0.509 134 P HA -0.046 nan 4.420 nan 0.000 0.230 134 P C 0.218 177.473 177.300 -0.075 0.000 1.158 134 P CA 0.940 63.973 63.100 -0.112 0.000 0.769 134 P CB 0.601 32.245 31.700 -0.092 0.000 0.807 135 Q N -0.878 118.879 119.800 -0.072 0.000 2.280 135 Q HA 0.175 4.515 4.340 -0.001 0.000 0.201 135 Q C 0.413 176.396 176.000 -0.028 0.000 0.890 135 Q CA -0.252 55.533 55.803 -0.029 0.000 0.947 135 Q CB -0.513 28.217 28.738 -0.014 0.000 1.081 135 Q HN 0.169 nan 8.270 nan 0.000 0.502 136 L N 0.752 121.941 121.223 -0.057 0.000 2.455 136 L HA 0.048 4.387 4.340 -0.001 0.000 0.272 136 L C 0.757 177.570 176.870 -0.094 0.000 1.174 136 L CA 0.524 55.336 54.840 -0.046 0.000 0.869 136 L CB 0.695 42.727 42.059 -0.045 0.000 1.130 136 L HN -0.089 nan 8.230 nan 0.000 0.474 137 K N 4.122 124.424 120.400 -0.163 0.000 2.242 137 K HA 0.440 4.759 4.320 -0.001 0.000 0.200 137 K C 0.057 176.318 176.600 -0.565 0.000 1.050 137 K CA 0.883 56.956 56.287 -0.356 0.000 0.981 137 K CB 0.164 32.414 32.500 -0.416 0.000 0.795 137 K HN 0.714 nan 8.250 nan 0.000 0.477 138 A N -0.143 122.472 122.820 -0.342 0.000 2.586 138 A HA 0.718 5.038 4.320 -0.001 0.000 0.291 138 A C -1.784 175.914 177.584 0.189 0.000 1.062 138 A CA -0.250 51.739 52.037 -0.080 0.000 0.666 138 A CB 1.194 20.120 19.000 -0.124 0.000 1.281 138 A HN 0.062 nan 8.150 nan 0.000 0.421 139 A N -0.152 122.869 122.820 0.335 0.000 2.520 139 A HA 0.742 5.062 4.320 -0.001 0.000 0.298 139 A C -1.526 176.005 177.584 -0.088 0.000 1.051 139 A CA -0.452 51.681 52.037 0.160 0.000 0.690 139 A CB 1.636 20.614 19.000 -0.037 0.000 1.281 139 A HN 1.727 nan 8.150 nan 0.000 0.402 140 V N 1.408 121.208 119.914 -0.189 0.000 2.443 140 V HA 0.679 4.798 4.120 -0.001 0.000 0.293 140 V C 0.242 176.030 176.094 -0.511 0.000 1.021 140 V CA -0.209 61.753 62.300 -0.562 0.000 0.848 140 V CB 1.350 32.753 31.823 -0.700 0.000 0.998 140 V HN 1.385 nan 8.190 nan 0.000 0.424 141 A N 4.935 127.359 122.820 -0.660 0.000 2.271 141 A HA 0.777 5.097 4.320 -0.001 0.000 0.317 141 A C -1.345 175.957 177.584 -0.469 0.000 1.245 141 A CA -0.409 51.318 52.037 -0.516 0.000 0.857 141 A CB 0.474 19.024 19.000 -0.750 0.000 1.175 141 A HN 0.778 nan 8.150 nan 0.000 0.512 142 W N 2.338 123.175 121.300 -0.771 0.000 2.314 142 W HA 0.495 5.155 4.660 -0.000 0.000 0.310 142 W C -0.080 175.682 176.519 -1.262 0.000 1.075 142 W CA -0.285 56.404 57.345 -1.094 0.000 1.253 142 W CB -0.249 28.328 29.460 -1.471 0.000 1.238 142 W HN 0.805 nan 8.180 nan 0.000 0.440 143 Y N 0.260 120.156 120.300 -0.673 0.000 2.967 143 Y HA -0.184 4.365 4.550 -0.001 0.000 0.208 143 Y C 0.550 176.329 175.900 -0.202 0.000 1.214 143 Y CA -0.255 57.372 58.100 -0.789 0.000 0.915 143 Y CB -1.791 36.405 38.460 -0.441 0.000 1.218 143 Y HN 0.541 nan 8.280 nan 0.000 0.472 144 G N 1.602 110.426 108.800 0.040 0.000 2.332 144 G HA2 0.468 4.428 3.960 -0.001 0.000 0.310 144 G HA3 0.468 4.428 3.960 -0.001 0.000 0.310 144 G C -0.333 174.823 174.900 0.426 0.000 1.123 144 G CA -1.329 43.963 45.100 0.321 0.000 0.873 144 G HN 0.403 nan 8.290 nan 0.000 0.460 145 K N 1.957 122.533 120.400 0.293 0.000 2.484 145 K HA 0.047 4.366 4.320 -0.001 0.000 0.280 145 K C 0.671 177.327 176.600 0.094 0.000 1.013 145 K CA 0.036 56.431 56.287 0.180 0.000 1.029 145 K CB 1.172 33.718 32.500 0.076 0.000 0.902 145 K HN 0.378 nan 8.250 nan 0.000 0.481 146 L N 1.989 123.215 121.223 0.004 0.000 2.425 146 L HA 0.079 4.418 4.340 -0.001 0.000 0.215 146 L C 0.198 176.976 176.870 -0.154 0.000 1.065 146 L CA 0.096 54.854 54.840 -0.136 0.000 0.842 146 L CB 0.537 42.478 42.059 -0.196 0.000 1.033 146 L HN 0.330 nan 8.230 nan 0.000 0.474 147 V N -1.395 118.409 119.914 -0.184 0.000 2.962 147 V HA 0.955 5.075 4.120 -0.001 0.000 0.313 147 V C -0.172 175.691 176.094 -0.386 0.000 1.099 147 V CA -0.582 61.593 62.300 -0.208 0.000 0.971 147 V CB 1.503 33.258 31.823 -0.113 0.000 1.028 147 V HN 0.125 nan 8.190 nan 0.000 0.430 148 G N 1.370 109.928 108.800 -0.403 0.000 2.466 148 G HA2 0.577 4.536 3.960 -0.001 0.000 0.291 148 G HA3 0.577 4.536 3.960 -0.001 0.000 0.291 148 G C -1.352 173.537 174.900 -0.018 0.000 1.460 148 G CA -0.478 44.376 45.100 -0.411 0.000 0.791 148 G HN 1.037 nan 8.290 nan 0.000 0.505 149 E N -0.028 120.213 120.200 0.069 0.000 2.349 149 E HA 0.638 4.987 4.350 -0.001 0.000 0.262 149 E C -0.396 176.367 176.600 0.272 0.000 1.088 149 E CA -0.473 56.010 56.400 0.137 0.000 0.899 149 E CB 1.240 30.991 29.700 0.085 0.000 1.044 149 E HN 0.212 nan 8.360 nan 0.000 0.420 150 K N 0.581 121.081 120.400 0.167 0.000 2.106 150 K HA 0.449 4.769 4.320 -0.001 0.000 0.246 150 K C -0.778 175.864 176.600 0.070 0.000 0.987 150 K CA -0.350 55.995 56.287 0.096 0.000 0.904 150 K CB 1.806 34.320 32.500 0.023 0.000 1.071 150 K HN 0.719 nan 8.250 nan 0.000 0.453 151 S N 0.381 116.100 115.700 0.031 0.000 2.638 151 S HA 0.307 4.776 4.470 -0.001 0.000 0.274 151 S C 0.346 174.945 174.600 -0.002 0.000 1.157 151 S CA -0.870 57.345 58.200 0.025 0.000 0.826 151 S CB 0.798 64.022 63.200 0.041 0.000 1.139 151 S HN 0.449 nan 8.310 nan 0.000 0.474 152 L N 2.004 123.225 121.223 -0.003 0.000 1.990 152 L HA -0.102 4.237 4.340 -0.001 0.000 0.213 152 L C 2.064 178.926 176.870 -0.013 0.000 1.072 152 L CA 2.772 57.607 54.840 -0.009 0.000 0.755 152 L CB -0.914 41.140 42.059 -0.009 0.000 0.889 152 L HN 0.982 nan 8.230 nan 0.000 0.432 153 N N -2.807 115.885 118.700 -0.013 0.000 2.412 153 N HA -0.026 4.714 4.740 -0.001 0.000 0.184 153 N C -0.100 175.409 175.510 -0.002 0.000 1.101 153 N CA 0.466 53.510 53.050 -0.010 0.000 0.881 153 N CB 0.159 38.637 38.487 -0.016 0.000 0.969 153 N HN 0.155 nan 8.380 nan 0.000 0.459 154 S N 1.379 117.073 115.700 -0.009 0.000 2.150 154 S HA 0.265 4.734 4.470 -0.001 0.000 0.171 154 S C -2.085 172.433 174.600 -0.136 0.000 1.620 154 S CA -1.031 57.143 58.200 -0.043 0.000 1.190 154 S CB 1.568 64.787 63.200 0.032 0.000 1.102 154 S HN 0.288 nan 8.310 nan 0.000 0.464 155 P HA 0.094 nan 4.420 nan 0.000 0.240 155 P C -0.221 176.968 177.300 -0.185 0.000 1.190 155 P CA 0.380 63.409 63.100 -0.119 0.000 0.781 155 P CB 0.388 32.053 31.700 -0.059 0.000 0.931 156 K N -0.181 120.069 120.400 -0.250 0.000 2.422 156 K HA 0.420 4.740 4.320 -0.001 0.000 0.251 156 K C -0.297 176.083 176.600 -0.365 0.000 0.933 156 K CA -0.693 55.457 56.287 -0.228 0.000 0.798 156 K CB 2.000 34.448 32.500 -0.087 0.000 1.238 156 K HN 0.045 nan 8.250 nan 0.000 0.428 157 H N 0.446 119.512 119.070 -0.007 0.000 2.676 157 H HA 0.213 4.768 4.556 -0.001 0.000 0.352 157 H C -1.837 173.455 175.328 -0.060 0.000 1.193 157 H CA -2.135 53.899 56.048 -0.023 0.000 1.243 157 H CB 1.451 31.196 29.762 -0.029 0.000 1.751 157 H HN 0.207 nan 8.280 nan 0.000 0.567 158 P HA -0.164 nan 4.420 nan 0.000 0.217 158 P C 1.507 178.692 177.300 -0.192 0.000 1.148 158 P CA 0.995 64.003 63.100 -0.154 0.000 0.828 158 P CB 0.277 31.671 31.700 -0.511 0.000 0.783 159 V N 0.072 119.898 119.914 -0.147 0.000 2.759 159 V HA -0.185 3.935 4.120 -0.001 0.000 0.256 159 V C 1.664 177.719 176.094 -0.066 0.000 1.080 159 V CA 1.823 64.044 62.300 -0.132 0.000 1.101 159 V CB -1.055 30.707 31.823 -0.102 0.000 0.698 159 V HN 0.178 nan 8.190 nan 0.000 0.477 160 D N 0.433 120.817 120.400 -0.027 0.000 2.305 160 D HA 0.018 4.658 4.640 -0.001 0.000 0.206 160 D C 1.631 177.926 176.300 -0.009 0.000 0.974 160 D CA 0.934 54.926 54.000 -0.012 0.000 0.871 160 D CB 0.319 41.117 40.800 -0.004 0.000 0.947 160 D HN 0.667 nan 8.370 nan 0.000 0.516 161 I N -2.372 118.195 120.570 -0.005 0.000 4.018 161 I HA 0.371 4.541 4.170 -0.001 0.000 0.337 161 I C 1.913 178.049 176.117 0.031 0.000 1.327 161 I CA -0.472 60.841 61.300 0.022 0.000 1.100 161 I CB -0.217 37.813 38.000 0.050 0.000 1.025 161 I HN -0.233 nan 8.210 nan 0.000 0.396 162 A N 1.295 124.113 122.820 -0.003 0.000 1.948 162 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 162 A C 2.408 180.011 177.584 0.032 0.000 1.177 162 A CA 2.219 54.261 52.037 0.010 0.000 0.636 162 A CB -1.227 17.741 19.000 -0.052 0.000 0.815 162 A HN 0.419 nan 8.150 nan 0.000 0.449 163 V N 0.129 120.052 119.914 0.015 0.000 2.568 163 V HA -0.191 3.928 4.120 -0.001 0.000 0.253 163 V C 0.982 177.090 176.094 0.024 0.000 1.072 163 V CA 2.699 65.009 62.300 0.017 0.000 1.084 163 V CB -0.517 31.309 31.823 0.007 0.000 0.676 163 V HN 0.574 nan 8.190 nan 0.000 0.469 164 D N -0.456 119.963 120.400 0.032 0.000 2.398 164 D HA 0.247 4.887 4.640 -0.001 0.000 0.210 164 D C 0.613 176.936 176.300 0.038 0.000 1.094 164 D CA -0.121 53.895 54.000 0.028 0.000 0.839 164 D CB 0.045 40.860 40.800 0.024 0.000 0.963 164 D HN 0.390 nan 8.370 nan 0.000 0.506 165 L N 1.024 122.286 121.223 0.065 0.000 2.540 165 L HA 0.017 4.357 4.340 -0.001 0.000 0.276 165 L C 1.090 177.990 176.870 0.051 0.000 1.212 165 L CA 0.614 55.506 54.840 0.086 0.000 0.893 165 L CB 0.242 42.388 42.059 0.145 0.000 1.138 165 L HN -0.128 nan 8.230 nan 0.000 0.491 166 N N 1.645 120.363 118.700 0.029 0.000 2.241 166 N HA 0.408 5.147 4.740 -0.001 0.000 0.238 166 N C -0.725 174.784 175.510 -0.002 0.000 1.244 166 N CA -0.197 52.855 53.050 0.003 0.000 0.880 166 N CB 0.977 39.446 38.487 -0.031 0.000 1.179 166 N HN 0.694 nan 8.380 nan 0.000 0.513 167 A N 0.794 123.628 122.820 0.023 0.000 2.594 167 A HA 0.565 4.884 4.320 -0.001 0.000 0.295 167 A C -2.898 174.737 177.584 0.085 0.000 1.071 167 A CA -1.181 50.864 52.037 0.013 0.000 0.685 167 A CB 1.076 20.063 19.000 -0.022 0.000 1.285 167 A HN -0.142 nan 8.150 nan 0.000 0.405 168 P HA 0.339 nan 4.420 nan 0.000 0.267 168 P C -0.766 176.835 177.300 0.502 0.000 1.209 168 P CA 0.128 63.400 63.100 0.288 0.000 0.763 168 P CB 0.759 32.522 31.700 0.106 0.000 0.816 169 V N 5.006 125.141 119.914 0.368 0.000 2.448 169 V HA 0.333 4.452 4.120 -0.001 0.000 0.295 169 V C -0.113 175.701 176.094 -0.466 0.000 1.025 169 V CA -0.758 61.477 62.300 -0.109 0.000 0.859 169 V CB 1.703 33.244 31.823 -0.470 0.000 0.988 169 V HN 0.344 nan 8.190 nan 0.000 0.431 170 L N 4.724 125.255 121.223 -1.154 0.000 2.282 170 L HA 0.908 5.248 4.340 -0.001 0.000 0.288 170 L C 0.400 176.767 176.870 -0.838 0.000 1.033 170 L CA 0.263 54.267 54.840 -1.394 0.000 0.807 170 L CB 1.228 42.016 42.059 -2.119 0.000 1.209 170 L HN 0.703 nan 8.230 nan 0.000 0.423 171 G N 5.759 114.305 108.800 -0.422 0.000 2.379 171 G HA2 0.602 4.561 3.960 -0.001 0.000 0.327 171 G HA3 0.602 4.561 3.960 -0.001 0.000 0.327 171 G C -1.318 173.616 174.900 0.057 0.000 1.145 171 G CA -0.616 44.470 45.100 -0.024 0.000 0.905 171 G HN 0.619 nan 8.290 nan 0.000 0.466 172 L N 2.061 123.295 121.223 0.019 0.000 2.316 172 L HA 0.440 4.780 4.340 -0.001 0.000 0.280 172 L C -1.182 175.930 176.870 0.403 0.000 1.006 172 L CA -0.741 54.176 54.840 0.128 0.000 0.836 172 L CB 1.178 42.974 42.059 -0.438 0.000 1.221 172 L HN 0.430 nan 8.230 nan 0.000 0.418 173 Y N 0.765 121.356 120.300 0.484 0.000 2.536 173 Y HA 0.678 5.228 4.550 -0.001 0.000 0.347 173 Y C 0.642 176.876 175.900 0.556 0.000 1.000 173 Y CA -0.897 57.516 58.100 0.522 0.000 1.051 173 Y CB 2.454 41.086 38.460 0.287 0.000 1.259 173 Y HN 0.460 nan 8.280 nan 0.000 0.468 174 G N 0.290 109.439 108.800 0.583 0.000 2.335 174 G HA2 0.490 4.450 3.960 -0.001 0.000 0.316 174 G HA3 0.490 4.450 3.960 -0.001 0.000 0.316 174 G C 0.436 175.464 174.900 0.213 0.000 1.129 174 G CA -0.138 45.155 45.100 0.322 0.000 0.899 174 G HN 0.907 nan 8.290 nan 0.000 0.448 175 A N 2.619 125.507 122.820 0.112 0.000 1.972 175 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 175 A C 2.069 179.686 177.584 0.055 0.000 1.169 175 A CA 1.071 53.149 52.037 0.069 0.000 0.635 175 A CB -0.075 18.935 19.000 0.017 0.000 0.810 175 A HN 0.536 nan 8.150 nan 0.000 0.446 176 K N 0.326 120.748 120.400 0.036 0.000 2.458 176 K HA 0.004 4.324 4.320 -0.001 0.000 0.194 176 K C -0.369 176.265 176.600 0.057 0.000 1.024 176 K CA 0.026 56.328 56.287 0.026 0.000 1.108 176 K CB -0.045 32.449 32.500 -0.011 0.000 0.846 176 K HN 0.354 nan 8.250 nan 0.000 0.518 177 D N 1.364 121.828 120.400 0.106 0.000 2.359 177 D HA 0.118 4.757 4.640 -0.001 0.000 0.250 177 D C 0.865 177.222 176.300 0.096 0.000 1.264 177 D CA -0.130 53.952 54.000 0.136 0.000 0.911 177 D CB 1.062 42.006 40.800 0.240 0.000 1.056 177 D HN 0.123 nan 8.370 nan 0.000 0.499 178 A N 3.058 125.908 122.820 0.049 0.000 2.015 178 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 178 A C 2.117 179.704 177.584 0.005 0.000 1.163 178 A CA 1.606 53.655 52.037 0.021 0.000 0.646 178 A CB -0.374 18.627 19.000 0.001 0.000 0.806 178 A HN 0.589 nan 8.150 nan 0.000 0.448 179 S N -0.828 114.864 115.700 -0.014 0.000 2.481 179 S HA 0.157 4.626 4.470 -0.001 0.000 0.231 179 S C 0.594 175.203 174.600 0.015 0.000 0.996 179 S CA 0.583 58.749 58.200 -0.056 0.000 0.942 179 S CB -0.352 62.729 63.200 -0.199 0.000 0.768 179 S HN 0.398 nan 8.310 nan 0.000 0.520 180 I N 2.387 123.017 120.570 0.099 0.000 2.698 180 I HA 0.392 4.562 4.170 -0.001 0.000 0.276 180 I C -2.926 173.271 176.117 0.134 0.000 1.166 180 I CA -2.341 59.055 61.300 0.160 0.000 1.101 180 I CB 1.680 39.879 38.000 0.331 0.000 1.305 180 I HN -0.019 nan 8.210 nan 0.000 0.526 181 P HA 0.074 nan 4.420 nan 0.000 0.269 181 P C 0.493 177.817 177.300 0.041 0.000 1.215 181 P CA -0.253 62.876 63.100 0.047 0.000 0.780 181 P CB 0.674 32.383 31.700 0.016 0.000 0.898 182 Q N 1.553 121.372 119.800 0.032 0.000 2.226 182 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 182 Q C 1.206 177.198 176.000 -0.014 0.000 0.975 182 Q CA 1.670 57.481 55.803 0.013 0.000 0.866 182 Q CB -0.766 27.978 28.738 0.011 0.000 0.915 182 Q HN 0.629 nan 8.270 nan 0.000 0.440 183 D N -0.243 120.149 120.400 -0.014 0.000 2.178 183 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 183 D C 1.778 178.054 176.300 -0.041 0.000 0.980 183 D CA 1.826 55.811 54.000 -0.026 0.000 0.842 183 D CB -0.796 39.991 40.800 -0.021 0.000 0.948 183 D HN 0.316 nan 8.370 nan 0.000 0.472 184 T N -1.613 112.918 114.554 -0.039 0.000 2.904 184 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 184 T C 2.091 176.730 174.700 -0.102 0.000 1.059 184 T CA 0.902 62.965 62.100 -0.062 0.000 1.137 184 T CB -0.781 68.059 68.868 -0.046 0.000 0.879 184 T HN 0.065 nan 8.240 nan 0.000 0.467 185 V N 1.897 121.753 119.914 -0.098 0.000 2.407 185 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 185 V C 2.844 178.855 176.094 -0.137 0.000 1.055 185 V CA 2.212 64.415 62.300 -0.163 0.000 1.049 185 V CB -0.824 30.916 31.823 -0.138 0.000 0.662 185 V HN 0.530 nan 8.190 nan 0.000 0.455 186 E N 0.565 120.710 120.200 -0.091 0.000 2.077 186 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 186 E C 1.315 177.865 176.600 -0.084 0.000 0.989 186 E CA 1.187 57.541 56.400 -0.077 0.000 0.800 186 E CB -0.534 29.134 29.700 -0.053 0.000 0.746 186 E HN 0.617 nan 8.360 nan 0.000 0.452 190 Q N 1.038 120.796 119.800 -0.069 0.000 2.084 190 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 190 Q C 2.036 178.005 176.000 -0.051 0.000 0.978 190 Q CA 1.990 57.763 55.803 -0.051 0.000 0.844 190 Q CB -0.018 28.692 28.738 -0.048 0.000 0.898 190 Q HN 0.349 nan 8.270 nan 0.000 0.426 191 A N 0.780 123.557 122.820 -0.072 0.000 1.898 191 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 191 A C 2.066 179.619 177.584 -0.051 0.000 1.181 191 A CA 1.028 53.024 52.037 -0.068 0.000 0.620 191 A CB -0.605 18.335 19.000 -0.101 0.000 0.819 191 A HN 0.267 nan 8.150 nan 0.000 0.442 192 L N -1.085 120.103 121.223 -0.058 0.000 2.056 192 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 192 L C 2.871 179.744 176.870 0.005 0.000 1.078 192 L CA 1.330 56.162 54.840 -0.013 0.000 0.749 192 L CB -0.462 41.596 42.059 -0.001 0.000 0.901 192 L HN 0.339 nan 8.230 nan 0.000 0.433 193 R N -0.059 120.437 120.500 -0.006 0.000 2.081 193 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 193 R C 2.416 178.716 176.300 -0.000 0.000 1.131 193 R CA 1.327 57.427 56.100 0.000 0.000 0.960 193 R CB -0.499 29.796 30.300 -0.007 0.000 0.856 193 R HN 0.346 nan 8.270 nan 0.000 0.436 194 A N 1.138 123.953 122.820 -0.008 0.000 1.972 194 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 194 A C 2.231 179.816 177.584 0.000 0.000 1.169 194 A CA 1.624 53.657 52.037 -0.006 0.000 0.635 194 A CB -0.380 18.613 19.000 -0.013 0.000 0.810 194 A HN 0.390 nan 8.150 nan 0.000 0.446 195 A N -1.103 121.719 122.820 0.003 0.000 2.169 195 A HA 0.110 4.430 4.320 -0.001 0.000 0.212 195 A C 0.865 178.462 177.584 0.021 0.000 1.153 195 A CA 0.734 52.779 52.037 0.013 0.000 0.756 195 A CB -0.368 18.643 19.000 0.017 0.000 0.813 195 A HN 0.540 nan 8.150 nan 0.000 0.471 196 N N -1.553 117.160 118.700 0.022 0.000 2.747 196 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 196 N C 0.232 175.768 175.510 0.044 0.000 1.107 196 N CA 0.893 53.960 53.050 0.028 0.000 0.707 196 N CB -1.772 36.728 38.487 0.022 0.000 1.054 196 N HN 0.761 nan 8.380 nan 0.000 0.555 197 A N -0.009 122.846 122.820 0.058 0.000 2.351 197 A HA 0.452 4.772 4.320 -0.001 0.000 0.257 197 A C 0.691 178.338 177.584 0.106 0.000 1.087 197 A CA 0.237 52.325 52.037 0.086 0.000 0.798 197 A CB 0.451 19.517 19.000 0.110 0.000 1.033 197 A HN 0.157 nan 8.150 nan 0.000 0.488 198 T N 1.810 116.438 114.554 0.123 0.000 2.739 198 T HA 0.557 4.906 4.350 -0.001 0.000 0.298 198 T C 0.001 174.852 174.700 0.252 0.000 0.929 198 T CA 0.878 63.070 62.100 0.153 0.000 1.014 198 T CB -0.102 68.833 68.868 0.113 0.000 0.914 198 T HN 1.359 nan 8.240 nan 0.000 0.509 199 A N 3.654 126.636 122.820 0.270 0.000 2.599 199 A HA 0.727 5.046 4.320 -0.001 0.000 0.294 199 A C -1.273 176.436 177.584 0.209 0.000 1.055 199 A CA -0.962 51.249 52.037 0.290 0.000 0.683 199 A CB 1.515 20.702 19.000 0.312 0.000 1.278 199 A HN 0.663 nan 8.150 nan 0.000 0.412 200 E N 1.040 121.297 120.200 0.096 0.000 2.290 200 E HA 0.660 5.009 4.350 -0.001 0.000 0.274 200 E C -1.828 174.732 176.600 -0.067 0.000 0.889 200 E CA -0.497 55.909 56.400 0.010 0.000 0.760 200 E CB 1.453 31.156 29.700 0.005 0.000 1.206 200 E HN 0.582 nan 8.360 nan 0.000 0.419 201 I N 4.384 124.931 120.570 -0.039 0.000 2.362 201 I HA 0.311 4.481 4.170 -0.001 0.000 0.289 201 I C -0.685 175.390 176.117 -0.071 0.000 0.994 201 I CA -1.075 60.191 61.300 -0.056 0.000 1.158 201 I CB 1.752 39.675 38.000 -0.130 0.000 1.315 201 I HN 0.320 nan 8.210 nan 0.000 0.451 202 V N 7.502 127.376 119.914 -0.067 0.000 2.407 202 V HA 0.309 4.428 4.120 -0.001 0.000 0.278 202 V C 0.053 176.082 176.094 -0.108 0.000 1.037 202 V CA -0.589 61.620 62.300 -0.152 0.000 0.900 202 V CB 1.771 33.454 31.823 -0.233 0.000 0.983 202 V HN 0.375 nan 8.190 nan 0.000 0.459 203 V N 5.814 125.625 119.914 -0.172 0.000 2.370 203 V HA 0.378 4.497 4.120 -0.001 0.000 0.283 203 V C -0.796 175.156 176.094 -0.237 0.000 1.023 203 V CA -0.764 61.498 62.300 -0.063 0.000 0.857 203 V CB 1.197 33.015 31.823 -0.008 0.000 0.985 203 V HN 0.719 nan 8.190 nan 0.000 0.443 204 Y N 6.902 127.172 120.300 -0.050 0.000 2.452 204 Y HA 0.277 4.827 4.550 -0.000 0.000 0.348 204 Y C -1.330 174.467 175.900 -0.171 0.000 0.985 204 Y CA -2.042 55.955 58.100 -0.173 0.000 1.214 204 Y CB 1.045 39.255 38.460 -0.417 0.000 1.136 204 Y HN 0.514 nan 8.280 nan 0.000 0.523 205 P HA -0.183 nan 4.420 nan 0.000 0.218 205 P C 0.760 177.997 177.300 -0.105 0.000 1.148 205 P CA 1.551 64.617 63.100 -0.056 0.000 0.822 205 P CB 0.497 32.169 31.700 -0.047 0.000 0.784 206 E N -1.386 118.693 120.200 -0.203 0.000 2.474 206 E HA 0.245 4.594 4.350 -0.001 0.000 0.195 206 E C 0.734 177.010 176.600 -0.541 0.000 1.039 206 E CA -0.081 56.101 56.400 -0.364 0.000 0.881 206 E CB 0.103 29.524 29.700 -0.465 0.000 0.970 206 E HN 0.127 nan 8.360 nan 0.000 0.486 207 A N 1.035 123.598 122.820 -0.428 0.000 2.303 207 A HA 0.342 4.662 4.320 -0.001 0.000 0.317 207 A C -0.008 177.522 177.584 -0.089 0.000 1.149 207 A CA -0.568 51.241 52.037 -0.381 0.000 0.822 207 A CB 1.143 19.726 19.000 -0.694 0.000 1.131 207 A HN -0.122 nan 8.150 nan 0.000 0.493 208 D N -0.561 119.845 120.400 0.010 0.000 2.539 208 D HA 0.259 4.898 4.640 -0.001 0.000 0.276 208 D C -0.072 176.295 176.300 0.112 0.000 1.206 208 D CA -0.282 53.761 54.000 0.071 0.000 1.081 208 D CB 0.571 41.399 40.800 0.047 0.000 1.142 208 D HN 0.634 nan 8.370 nan 0.000 0.595 209 H N -0.364 118.676 119.070 -0.049 0.000 2.948 209 H HA 0.306 4.861 4.556 -0.001 0.000 0.351 209 H C 0.306 175.362 175.328 -0.453 0.000 1.079 209 H CA 1.271 57.167 56.048 -0.252 0.000 1.407 209 H CB 0.333 30.020 29.762 -0.126 0.000 1.373 209 H HN 0.449 nan 8.280 nan 0.000 0.605 210 A N 3.741 125.615 122.820 -1.576 0.000 2.869 210 A HA -0.268 4.051 4.320 -0.001 0.000 0.280 210 A C 1.200 178.529 177.584 -0.425 0.000 1.458 210 A CA 1.178 52.648 52.037 -0.945 0.000 0.776 210 A CB -2.879 15.973 19.000 -0.248 0.000 1.028 210 A HN 0.819 nan 8.150 nan 0.000 0.547 211 F N -1.214 118.509 119.950 -0.378 0.000 2.604 211 F HA 0.162 4.688 4.527 -0.001 0.000 0.298 211 F C 1.194 177.101 175.800 0.178 0.000 1.131 211 F CA 0.941 58.925 58.000 -0.027 0.000 1.457 211 F CB -0.589 38.404 39.000 -0.011 0.000 1.095 211 F HN 0.297 nan 8.300 nan 0.000 0.574 212 N N 0.904 119.625 118.700 0.034 0.000 2.398 212 N HA 0.169 4.908 4.740 -0.001 0.000 0.188 212 N C 0.286 175.841 175.510 0.075 0.000 1.122 212 N CA 0.441 53.584 53.050 0.154 0.000 0.866 212 N CB -0.065 38.315 38.487 -0.179 0.000 0.970 212 N HN 0.293 nan 8.380 nan 0.000 0.462 213 A N 0.919 123.699 122.820 -0.067 0.000 2.805 213 A HA 0.123 4.443 4.320 -0.001 0.000 0.301 213 A C 0.568 177.810 177.584 -0.571 0.000 1.557 213 A CA -0.454 51.271 52.037 -0.520 0.000 1.254 213 A CB -0.535 18.116 19.000 -0.580 0.000 1.114 213 A HN 0.520 nan 8.150 nan 0.000 0.553 214 D N 0.495 120.489 120.400 -0.676 0.000 2.310 214 D HA -0.253 4.387 4.640 -0.001 0.000 0.212 214 D C 0.980 176.912 176.300 -0.614 0.000 0.965 214 D CA 1.637 54.970 54.000 -1.112 0.000 0.879 214 D CB -0.501 39.691 40.800 -1.014 0.000 0.921 214 D HN 0.820 nan 8.370 nan 0.000 0.510 215 Y N -0.505 119.492 120.300 -0.504 0.000 2.466 215 Y HA 0.376 4.926 4.550 -0.001 0.000 0.272 215 Y C 0.363 176.120 175.900 -0.239 0.000 1.169 215 Y CA -0.871 57.038 58.100 -0.317 0.000 1.285 215 Y CB 0.117 38.428 38.460 -0.250 0.000 1.078 215 Y HN -0.272 nan 8.280 nan 0.000 0.523 216 R N 0.107 120.186 120.500 -0.702 0.000 2.873 216 R HA 0.629 4.968 4.340 -0.001 0.000 0.264 216 R C 0.735 176.893 176.300 -0.236 0.000 1.026 216 R CA -0.181 55.589 56.100 -0.551 0.000 1.002 216 R CB 1.469 31.337 30.300 -0.720 0.000 1.174 216 R HN 0.170 nan 8.270 nan 0.000 0.488 217 A N 0.682 123.414 122.820 -0.147 0.000 2.067 217 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 217 A C 1.813 179.393 177.584 -0.007 0.000 1.158 217 A CA 1.771 53.778 52.037 -0.050 0.000 0.661 217 A CB -0.427 18.550 19.000 -0.039 0.000 0.801 217 A HN 0.760 nan 8.150 nan 0.000 0.452 218 S N -1.676 114.004 115.700 -0.033 0.000 2.555 218 S HA -0.049 4.420 4.470 -0.001 0.000 0.230 218 S C 0.624 175.281 174.600 0.096 0.000 0.978 218 S CA -0.043 58.164 58.200 0.013 0.000 0.934 218 S CB -0.694 62.487 63.200 -0.030 0.000 0.766 218 S HN 0.482 nan 8.310 nan 0.000 0.533 219 Y N 3.815 124.079 120.300 -0.061 0.000 2.717 219 Y HA 0.080 4.630 4.550 -0.001 0.000 0.330 219 Y C 0.411 176.372 175.900 0.102 0.000 1.217 219 Y CA -0.370 57.728 58.100 -0.004 0.000 1.506 219 Y CB -0.004 38.409 38.460 -0.079 0.000 1.268 219 Y HN 0.330 nan 8.280 nan 0.000 0.561 220 H N 7.077 125.922 119.070 -0.374 0.000 2.792 220 H HA 0.137 4.693 4.556 -0.001 0.000 0.298 220 H C 0.720 175.652 175.328 -0.661 0.000 1.042 220 H CA -0.160 55.643 56.048 -0.409 0.000 1.300 220 H CB 0.960 30.590 29.762 -0.221 0.000 1.431 220 H HN 1.041 nan 8.280 nan 0.000 0.496 221 E N 3.451 123.000 120.200 -1.085 0.000 2.058 221 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 221 E C 1.628 177.997 176.600 -0.385 0.000 0.997 221 E CA 1.519 57.429 56.400 -0.816 0.000 0.801 221 E CB 0.237 29.698 29.700 -0.399 0.000 0.746 221 E HN 0.816 nan 8.360 nan 0.000 0.450 222 E N -0.164 119.785 120.200 -0.418 0.000 2.077 222 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 222 E C 2.052 178.628 176.600 -0.041 0.000 0.989 222 E CA 1.560 57.868 56.400 -0.153 0.000 0.800 222 E CB 0.003 29.638 29.700 -0.108 0.000 0.746 222 E HN 0.145 nan 8.360 nan 0.000 0.452 223 S N 0.641 116.316 115.700 -0.042 0.000 2.368 223 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 223 S C 2.083 176.594 174.600 -0.149 0.000 1.029 223 S CA 0.872 58.846 58.200 -0.377 0.000 0.988 223 S CB -0.209 62.455 63.200 -0.894 0.000 0.838 223 S HN 0.487 nan 8.310 nan 0.000 0.462 224 A N 2.059 124.994 122.820 0.192 0.000 1.908 224 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 224 A C 2.081 179.926 177.584 0.435 0.000 1.181 224 A CA 1.466 53.802 52.037 0.497 0.000 0.627 224 A CB -0.417 18.806 19.000 0.372 0.000 0.818 224 A HN 0.421 nan 8.150 nan 0.000 0.445 225 K N -0.842 119.707 120.400 0.249 0.000 2.057 225 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 225 K C 1.833 178.622 176.600 0.314 0.000 1.050 225 K CA 1.490 57.940 56.287 0.271 0.000 0.935 225 K CB -0.242 32.355 32.500 0.161 0.000 0.715 225 K HN 0.602 nan 8.250 nan 0.000 0.439 226 D N 0.071 120.613 120.400 0.237 0.000 2.097 226 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 226 D C 1.950 178.434 176.300 0.306 0.000 0.989 226 D CA 1.514 55.672 54.000 0.262 0.000 0.827 226 D CB -0.136 40.847 40.800 0.306 0.000 0.966 226 D HN 0.232 nan 8.370 nan 0.000 0.456 227 G N 0.015 108.999 108.800 0.306 0.000 2.418 227 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 227 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 227 G C 1.472 176.544 174.900 0.286 0.000 1.158 227 G CA 0.480 45.704 45.100 0.207 0.000 0.771 227 G HN 0.430 nan 8.290 nan 0.000 0.545 228 W N 0.803 122.369 121.300 0.443 0.000 2.358 228 W HA -0.085 4.575 4.660 -0.001 0.000 0.303 228 W C 2.370 179.036 176.519 0.244 0.000 1.208 228 W CA 1.421 59.033 57.345 0.444 0.000 1.274 228 W CB 0.113 29.803 29.460 0.384 0.000 1.138 228 W HN 0.231 nan 8.180 nan 0.000 0.515 229 Q N 0.385 120.394 119.800 0.348 0.000 2.123 229 Q HA -0.036 4.303 4.340 -0.001 0.000 0.199 229 Q C 1.284 177.338 176.000 0.089 0.000 0.966 229 Q CA 1.110 57.034 55.803 0.201 0.000 0.845 229 Q CB -0.505 28.362 28.738 0.216 0.000 0.907 229 Q HN 0.321 nan 8.270 nan 0.000 0.439 233 A N 0.214 123.073 122.820 0.065 0.000 1.933 233 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 233 A C 1.862 179.536 177.584 0.150 0.000 1.175 233 A CA 1.720 53.822 52.037 0.107 0.000 0.628 233 A CB -0.699 18.362 19.000 0.103 0.000 0.814 233 A HN 0.681 nan 8.150 nan 0.000 0.444 234 W N -0.433 120.804 121.300 -0.106 0.000 2.388 234 W HA -0.104 4.555 4.660 -0.001 0.000 0.294 234 W C 1.383 178.022 176.519 0.200 0.000 1.212 234 W CA 1.148 58.457 57.345 -0.060 0.000 1.271 234 W CB -0.246 29.041 29.460 -0.288 0.000 1.126 234 W HN 0.435 nan 8.180 nan 0.000 0.535 235 F N 0.381 120.521 119.950 0.316 0.000 2.710 235 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 235 F C 2.512 178.487 175.800 0.291 0.000 1.137 235 F CA 0.307 58.508 58.000 0.335 0.000 1.444 235 F CB -0.461 38.649 39.000 0.183 0.000 1.111 235 F HN -0.162 nan 8.300 nan 0.000 0.580 236 A N 0.934 123.946 122.820 0.321 0.000 1.940 236 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 236 A C 2.174 179.779 177.584 0.035 0.000 1.176 236 A CA 1.966 54.113 52.037 0.182 0.000 0.631 236 A CB -0.798 18.258 19.000 0.094 0.000 0.814 236 A HN 0.576 nan 8.150 nan 0.000 0.446 237 Q N -2.092 117.596 119.800 -0.186 0.000 2.432 237 Q HA 0.026 4.365 4.340 -0.001 0.000 0.205 237 Q C 0.151 175.948 176.000 -0.338 0.000 0.945 237 Q CA 0.168 55.765 55.803 -0.343 0.000 0.924 237 Q CB -0.295 28.107 28.738 -0.560 0.000 1.016 237 Q HN 0.676 nan 8.270 nan 0.000 0.503 238 Y N 0.000 120.342 120.300 0.070 0.000 2.660 238 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 238 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 238 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758