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 2z3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.560 174.600 -0.067 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.286 63.200 0.143 0.000 0.593 2 S N -0.178 115.471 115.700 -0.086 0.000 2.420 2 S HA 0.051 4.520 4.470 -0.000 0.000 0.237 2 S C 0.294 174.722 174.600 -0.288 0.000 1.023 2 S CA 1.275 59.305 58.200 -0.284 0.000 0.991 2 S CB -0.734 62.204 63.200 -0.436 0.000 0.792 2 S HN 0.508 nan 8.310 nan 0.000 0.488 3 F N 2.365 122.327 119.950 0.019 0.000 2.472 3 F HA 0.172 4.699 4.527 -0.000 0.000 0.364 3 F C 1.287 177.016 175.800 -0.117 0.000 1.090 3 F CA -0.440 57.584 58.000 0.040 0.000 1.188 3 F CB 0.315 39.361 39.000 0.076 0.000 1.105 3 F HN 0.149 nan 8.300 nan 0.000 0.536 4 H N 2.035 121.168 119.070 0.106 0.000 2.707 4 H HA 0.323 4.879 4.556 -0.000 0.000 0.359 4 H C 0.103 175.430 175.328 -0.000 0.000 1.113 4 H CA -0.298 55.726 56.048 -0.040 0.000 1.422 4 H CB 0.998 30.643 29.762 -0.196 0.000 1.443 4 H HN 0.705 nan 8.280 nan 0.000 0.591 5 A N 2.730 125.587 122.820 0.060 0.000 2.425 5 A HA 0.229 4.549 4.320 -0.000 0.000 0.249 5 A C 0.941 178.543 177.584 0.029 0.000 1.084 5 A CA -0.349 51.682 52.037 -0.009 0.000 0.781 5 A CB -0.027 18.932 19.000 -0.068 0.000 1.019 5 A HN 0.790 nan 8.150 nan 0.000 0.490 6 T N 0.083 114.645 114.554 0.013 0.000 2.689 6 T HA 0.493 4.843 4.350 -0.000 0.000 0.308 6 T C 0.299 175.023 174.700 0.040 0.000 1.021 6 T CA -0.036 62.091 62.100 0.044 0.000 0.973 6 T CB 0.317 69.209 68.868 0.040 0.000 1.113 6 T HN 0.550 nan 8.240 nan 0.000 0.522 7 T N 0.794 115.388 114.554 0.067 0.000 2.829 7 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 7 T C -0.511 174.249 174.700 0.101 0.000 0.999 7 T CA -0.552 61.597 62.100 0.083 0.000 0.983 7 T CB 0.456 69.386 68.868 0.104 0.000 0.968 7 T HN 0.557 nan 8.240 nan 0.000 0.446 8 I N 2.780 123.419 120.570 0.115 0.000 2.722 8 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 8 I C -1.416 174.814 176.117 0.189 0.000 1.161 8 I CA -1.017 60.365 61.300 0.137 0.000 1.032 8 I CB 2.361 40.419 38.000 0.096 0.000 1.244 8 I HN 0.589 nan 8.210 nan 0.000 0.421 9 F N 5.205 125.179 119.950 0.040 0.000 2.569 9 F HA 0.854 5.381 4.527 -0.000 0.000 0.312 9 F C -1.120 174.701 175.800 0.035 0.000 1.109 9 F CA -0.343 57.676 58.000 0.033 0.000 0.919 9 F CB 1.705 40.724 39.000 0.032 0.000 1.211 9 F HN 0.482 nan 8.300 nan 0.000 0.446 10 A N 4.731 127.064 122.820 -0.811 0.000 2.449 10 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 10 A C -2.041 175.204 177.584 -0.565 0.000 1.048 10 A CA -0.772 51.002 52.037 -0.438 0.000 0.708 10 A CB 1.843 20.711 19.000 -0.220 0.000 1.274 10 A HN 1.244 nan 8.150 nan 0.000 0.410 11 V N 2.051 121.836 119.914 -0.215 0.000 2.852 11 V HA 0.440 4.559 4.120 -0.000 0.000 0.300 11 V C -1.492 174.614 176.094 0.020 0.000 1.205 11 V CA -0.367 61.874 62.300 -0.098 0.000 0.940 11 V CB 2.103 33.963 31.823 0.062 0.000 1.047 11 V HN 0.996 nan 8.190 nan 0.000 0.429 12 Q N 4.542 124.362 119.800 0.033 0.000 2.325 12 Q HA 0.573 4.913 4.340 -0.000 0.000 0.262 12 Q C -1.499 174.594 176.000 0.154 0.000 0.968 12 Q CA -0.541 55.306 55.803 0.073 0.000 0.877 12 Q CB 1.922 30.684 28.738 0.039 0.000 1.253 12 Q HN 0.785 nan 8.270 nan 0.000 0.448 13 H N 2.413 121.499 119.070 0.027 0.000 3.224 13 H HA 0.169 4.725 4.556 -0.000 0.000 0.331 13 H C -1.246 174.098 175.328 0.026 0.000 1.002 13 H CA -0.580 55.486 56.048 0.030 0.000 1.473 13 H CB 0.487 30.277 29.762 0.047 0.000 1.830 13 H HN 0.606 nan 8.280 nan 0.000 0.485 14 K N 3.894 124.143 120.400 -0.251 0.000 3.181 14 K HA -0.184 4.136 4.320 -0.000 0.000 0.269 14 K C 0.849 177.394 176.600 -0.093 0.000 1.097 14 K CA 0.862 57.008 56.287 -0.234 0.000 0.783 14 K CB -1.617 30.674 32.500 -0.348 0.000 1.267 14 K HN 1.207 nan 8.250 nan 0.000 0.484 15 G N -0.240 108.534 108.800 -0.043 0.000 2.189 15 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 15 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 15 G C 0.013 174.916 174.900 0.006 0.000 0.975 15 G CA 0.790 45.882 45.100 -0.013 0.000 0.644 15 G HN 0.261 nan 8.290 nan 0.000 0.537 16 R N 0.245 120.754 120.500 0.016 0.000 2.604 16 R HA 0.757 5.097 4.340 -0.000 0.000 0.287 16 R C -0.470 175.865 176.300 0.059 0.000 0.970 16 R CA -0.448 55.675 56.100 0.038 0.000 0.946 16 R CB 1.578 31.907 30.300 0.048 0.000 1.127 16 R HN 0.142 nan 8.270 nan 0.000 0.473 17 S N 0.154 115.887 115.700 0.055 0.000 2.500 17 S HA 0.841 5.311 4.470 -0.000 0.000 0.301 17 S C -0.978 173.661 174.600 0.064 0.000 1.092 17 S CA -0.606 57.627 58.200 0.056 0.000 1.030 17 S CB 2.095 65.320 63.200 0.043 0.000 1.031 17 S HN 0.718 nan 8.310 nan 0.000 0.483 18 A N 2.491 125.355 122.820 0.073 0.000 2.587 18 A HA 0.903 5.222 4.320 -0.000 0.000 0.293 18 A C -1.288 176.349 177.584 0.088 0.000 1.087 18 A CA -0.699 51.390 52.037 0.087 0.000 0.692 18 A CB 1.700 20.768 19.000 0.114 0.000 1.291 18 A HN 0.807 nan 8.150 nan 0.000 0.407 19 M N 1.908 121.568 119.600 0.100 0.000 2.206 19 M HA 0.499 4.979 4.480 -0.000 0.000 0.272 19 M C -0.836 175.544 176.300 0.134 0.000 1.012 19 M CA -0.075 55.289 55.300 0.107 0.000 0.986 19 M CB 1.826 34.468 32.600 0.069 0.000 1.740 19 M HN 1.009 nan 8.290 nan 0.000 0.472 20 S N 2.772 118.586 115.700 0.190 0.000 2.664 20 S HA 1.068 5.537 4.470 -0.000 0.000 0.304 20 S C -0.293 174.400 174.600 0.154 0.000 1.099 20 S CA -0.473 57.822 58.200 0.159 0.000 1.003 20 S CB 2.134 65.427 63.200 0.155 0.000 1.092 20 S HN 1.000 nan 8.310 nan 0.000 0.525 21 G N 0.372 109.244 108.800 0.119 0.000 2.673 21 G HA2 0.513 4.472 3.960 -0.000 0.000 0.292 21 G HA3 0.513 4.472 3.960 -0.000 0.000 0.292 21 G C -1.656 173.298 174.900 0.089 0.000 1.450 21 G CA -0.735 44.431 45.100 0.109 0.000 0.837 21 G HN 0.816 nan 8.290 nan 0.000 0.505 22 D N -0.939 119.511 120.400 0.083 0.000 2.511 22 D HA 0.572 5.211 4.640 -0.000 0.000 0.276 22 D C 0.859 177.204 176.300 0.076 0.000 1.220 22 D CA -0.056 53.989 54.000 0.076 0.000 1.077 22 D CB 1.661 42.506 40.800 0.075 0.000 1.126 22 D HN 0.797 nan 8.370 nan 0.000 0.583 23 G N -1.320 107.527 108.800 0.078 0.000 3.695 23 G HA2 0.012 3.972 3.960 -0.000 0.000 0.277 23 G HA3 0.012 3.972 3.960 -0.000 0.000 0.277 23 G C 0.186 175.127 174.900 0.069 0.000 1.001 23 G CA -0.331 44.815 45.100 0.075 0.000 0.837 23 G HN 0.471 nan 8.290 nan 0.000 0.492 24 Q N 1.361 121.203 119.800 0.071 0.000 2.281 24 Q HA 0.374 4.713 4.340 -0.000 0.000 0.267 24 Q C -0.835 175.206 176.000 0.069 0.000 1.053 24 Q CA -0.015 55.820 55.803 0.054 0.000 0.905 24 Q CB 0.981 29.764 28.738 0.075 0.000 1.195 24 Q HN 0.014 nan 8.270 nan 0.000 0.398 25 V N 4.964 124.908 119.914 0.050 0.000 2.311 25 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 25 V C -0.228 175.987 176.094 0.203 0.000 1.022 25 V CA -0.478 61.901 62.300 0.132 0.000 0.830 25 V CB 1.481 33.366 31.823 0.103 0.000 1.012 25 V HN 0.777 nan 8.190 nan 0.000 0.452 26 T N 5.822 120.548 114.554 0.287 0.000 2.824 26 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 26 T C -0.769 174.153 174.700 0.370 0.000 0.995 26 T CA -0.231 62.054 62.100 0.308 0.000 1.009 26 T CB 1.266 70.327 68.868 0.322 0.000 0.955 26 T HN 0.390 nan 8.240 nan 0.000 0.452 27 F N 2.862 122.824 119.950 0.020 0.000 2.444 27 F HA 0.620 5.146 4.527 -0.000 0.000 0.342 27 F C 0.765 176.483 175.800 -0.137 0.000 1.121 27 F CA 0.032 57.847 58.000 -0.309 0.000 0.997 27 F CB 0.316 39.039 39.000 -0.461 0.000 1.130 27 F HN 0.945 nan 8.300 nan 0.000 0.454 28 G N 5.154 113.517 108.800 -0.729 0.000 2.598 28 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 28 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 28 G C 0.580 175.418 174.900 -0.104 0.000 1.302 28 G CA 0.236 44.977 45.100 -0.599 0.000 0.903 28 G HN 0.677 nan 8.290 nan 0.000 0.575 29 Q N -0.678 119.087 119.800 -0.058 0.000 2.124 29 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 29 Q C 2.485 178.604 176.000 0.199 0.000 0.977 29 Q CA 2.942 58.818 55.803 0.121 0.000 0.850 29 Q CB -0.192 28.567 28.738 0.035 0.000 0.901 29 Q HN 1.465 nan 8.270 nan 0.000 0.429 30 A N -1.278 121.598 122.820 0.095 0.000 2.733 30 A HA 0.222 4.542 4.320 -0.000 0.000 0.232 30 A C -0.231 177.388 177.584 0.059 0.000 1.251 30 A CA -0.277 51.799 52.037 0.066 0.000 1.015 30 A CB 0.932 19.939 19.000 0.010 0.000 1.291 30 A HN 0.035 nan 8.150 nan 0.000 0.595 31 V N 2.030 121.991 119.914 0.077 0.000 2.348 31 V HA 0.281 4.401 4.120 -0.000 0.000 0.270 31 V C -0.071 176.098 176.094 0.125 0.000 1.037 31 V CA -0.347 62.011 62.300 0.097 0.000 0.872 31 V CB 1.250 33.143 31.823 0.117 0.000 1.002 31 V HN 0.178 nan 8.190 nan 0.000 0.464 32 V N 7.274 127.231 119.914 0.072 0.000 2.488 32 V HA 0.202 4.322 4.120 -0.000 0.000 0.277 32 V C 0.992 177.078 176.094 -0.013 0.000 1.046 32 V CA -0.012 62.292 62.300 0.006 0.000 0.986 32 V CB 1.373 33.141 31.823 -0.092 0.000 0.989 32 V HN 0.811 nan 8.190 nan 0.000 0.475 33 M N 3.242 122.846 119.600 0.006 0.000 2.514 33 M HA 0.301 4.781 4.480 -0.000 0.000 0.258 33 M C 0.494 176.771 176.300 -0.038 0.000 1.159 33 M CA 0.603 55.919 55.300 0.026 0.000 1.116 33 M CB 0.165 32.831 32.600 0.109 0.000 1.333 33 M HN 0.578 nan 8.290 nan 0.000 0.487 34 K N -0.131 120.175 120.400 -0.157 0.000 2.557 34 K HA 0.291 4.611 4.320 -0.000 0.000 0.261 34 K C -0.299 176.132 176.600 -0.282 0.000 0.932 34 K CA -0.365 55.850 56.287 -0.119 0.000 0.829 34 K CB 1.782 34.278 32.500 -0.007 0.000 1.358 34 K HN 0.082 nan 8.250 nan 0.000 0.430 35 H N 0.418 119.521 119.070 0.055 0.000 2.885 35 H HA 0.057 4.613 4.556 -0.000 0.000 0.260 35 H C 0.273 175.629 175.328 0.047 0.000 0.985 35 H CA 0.594 56.672 56.048 0.051 0.000 1.210 35 H CB 1.285 31.071 29.762 0.041 0.000 1.466 35 H HN 0.625 nan 8.280 nan 0.000 0.493 36 T N -1.219 113.425 114.554 0.149 0.000 3.448 36 T HA 0.605 4.955 4.350 -0.000 0.000 0.271 36 T C 0.450 175.196 174.700 0.077 0.000 1.002 36 T CA -0.471 61.691 62.100 0.105 0.000 0.995 36 T CB -0.041 68.883 68.868 0.094 0.000 1.153 36 T HN 0.277 nan 8.240 nan 0.000 0.510 37 A N 1.724 124.583 122.820 0.065 0.000 2.466 37 A HA 0.596 4.916 4.320 -0.000 0.000 0.238 37 A C 0.553 178.175 177.584 0.064 0.000 1.074 37 A CA -0.627 51.440 52.037 0.050 0.000 0.774 37 A CB 0.225 19.244 19.000 0.032 0.000 1.015 37 A HN 0.733 nan 8.150 nan 0.000 0.498 38 R N 1.571 122.113 120.500 0.070 0.000 2.310 38 R HA 0.340 4.680 4.340 -0.000 0.000 0.316 38 R C -0.433 175.938 176.300 0.118 0.000 1.004 38 R CA -0.501 55.655 56.100 0.093 0.000 0.900 38 R CB 0.417 30.777 30.300 0.099 0.000 1.152 38 R HN 0.623 nan 8.270 nan 0.000 0.513 39 K N 2.834 123.307 120.400 0.122 0.000 2.374 39 K HA 0.188 4.508 4.320 -0.000 0.000 0.202 39 K C -0.398 176.333 176.600 0.219 0.000 1.040 39 K CA 0.042 56.424 56.287 0.158 0.000 1.085 39 K CB 1.366 33.923 32.500 0.095 0.000 0.873 39 K HN 0.293 nan 8.250 nan 0.000 0.539 40 V N 1.371 121.391 119.914 0.176 0.000 2.495 40 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 40 V C -0.213 175.953 176.094 0.120 0.000 1.031 40 V CA -0.737 61.654 62.300 0.151 0.000 0.871 40 V CB 2.086 33.977 31.823 0.113 0.000 0.988 40 V HN 0.112 nan 8.190 nan 0.000 0.432 41 R N 2.500 123.035 120.500 0.058 0.000 2.781 41 R HA 0.599 4.939 4.340 -0.000 0.000 0.269 41 R C -1.185 175.078 176.300 -0.062 0.000 1.025 41 R CA -0.970 55.132 56.100 0.003 0.000 0.914 41 R CB 2.376 32.675 30.300 -0.002 0.000 1.236 41 R HN 0.561 nan 8.270 nan 0.000 0.465 42 K N 1.116 121.489 120.400 -0.044 0.000 2.156 42 K HA 0.563 4.882 4.320 -0.000 0.000 0.254 42 K C -1.115 175.453 176.600 -0.055 0.000 0.950 42 K CA -0.782 55.484 56.287 -0.035 0.000 0.849 42 K CB 1.379 33.877 32.500 -0.003 0.000 1.100 42 K HN 0.081 nan 8.250 nan 0.000 0.434 43 L N 1.152 122.365 121.223 -0.017 0.000 2.409 43 L HA 0.394 4.734 4.340 -0.000 0.000 0.255 43 L C -0.527 176.427 176.870 0.141 0.000 1.027 43 L CA -0.499 54.353 54.840 0.019 0.000 0.834 43 L CB 0.758 42.811 42.059 -0.010 0.000 1.426 43 L HN 0.671 nan 8.230 nan 0.000 0.411 44 F N 3.341 123.250 119.950 -0.069 0.000 2.983 44 F HA -0.290 4.236 4.527 -0.001 0.000 0.288 44 F C 0.608 176.378 175.800 -0.050 0.000 0.980 44 F CA 0.603 58.562 58.000 -0.070 0.000 0.965 44 F CB -0.974 37.970 39.000 -0.093 0.000 0.967 44 F HN 0.743 nan 8.300 nan 0.000 0.800 45 N N 0.366 118.991 118.700 -0.125 0.000 2.727 45 N HA -0.174 4.565 4.740 -0.000 0.000 0.251 45 N C 1.040 176.507 175.510 -0.071 0.000 1.040 45 N CA 1.794 54.760 53.050 -0.140 0.000 0.712 45 N CB -1.388 36.950 38.487 -0.249 0.000 0.912 45 N HN 1.656 nan 8.380 nan 0.000 0.545 46 G N -0.660 108.129 108.800 -0.019 0.000 2.212 46 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.267 46 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.267 46 G C 0.978 175.892 174.900 0.023 0.000 1.002 46 G CA 1.240 46.341 45.100 0.002 0.000 0.729 46 G HN 0.600 nan 8.290 nan 0.000 0.517 47 K N -0.993 119.439 120.400 0.053 0.000 2.356 47 K HA 0.414 4.734 4.320 -0.000 0.000 0.195 47 K C 1.062 177.731 176.600 0.116 0.000 1.037 47 K CA 0.847 57.189 56.287 0.091 0.000 1.014 47 K CB 0.803 33.385 32.500 0.137 0.000 0.815 47 K HN 0.717 nan 8.250 nan 0.000 0.507 48 V N -0.743 119.243 119.914 0.121 0.000 2.914 48 V HA 0.511 4.630 4.120 -0.000 0.000 0.314 48 V C -1.454 174.674 176.094 0.056 0.000 1.084 48 V CA -1.046 61.314 62.300 0.099 0.000 0.963 48 V CB 1.807 33.708 31.823 0.129 0.000 1.025 48 V HN -0.071 nan 8.190 nan 0.000 0.432 49 L N 4.307 125.557 121.223 0.045 0.000 2.322 49 L HA 0.920 5.259 4.340 -0.000 0.000 0.281 49 L C 0.066 176.935 176.870 -0.003 0.000 1.014 49 L CA -0.649 54.200 54.840 0.015 0.000 0.815 49 L CB 1.755 43.832 42.059 0.030 0.000 1.247 49 L HN 0.975 nan 8.230 nan 0.000 0.421 50 A N 1.974 124.752 122.820 -0.070 0.000 2.343 50 A HA 0.819 5.138 4.320 -0.000 0.000 0.308 50 A C -0.238 177.389 177.584 0.073 0.000 1.092 50 A CA -0.421 51.565 52.037 -0.084 0.000 0.751 50 A CB 1.641 20.373 19.000 -0.446 0.000 1.203 50 A HN 0.762 nan 8.150 nan 0.000 0.452 51 G N 0.657 109.578 108.800 0.203 0.000 2.557 51 G HA2 0.593 4.552 3.960 -0.000 0.000 0.310 51 G HA3 0.593 4.552 3.960 -0.000 0.000 0.310 51 G C -1.445 173.691 174.900 0.392 0.000 1.328 51 G CA -0.365 44.903 45.100 0.279 0.000 0.945 51 G HN 0.800 nan 8.290 nan 0.000 0.494 52 F N 2.903 123.004 119.950 0.252 0.000 2.557 52 F HA 0.604 5.131 4.527 -0.000 0.000 0.316 52 F C 0.502 176.335 175.800 0.056 0.000 1.141 52 F CA -1.016 57.052 58.000 0.114 0.000 0.922 52 F CB 2.421 41.394 39.000 -0.044 0.000 1.194 52 F HN 0.542 nan 8.300 nan 0.000 0.443 53 A N 4.084 126.540 122.820 -0.607 0.000 2.308 53 A HA 0.484 4.804 4.320 -0.000 0.000 0.217 53 A C 1.093 178.375 177.584 -0.502 0.000 1.216 53 A CA 0.456 52.262 52.037 -0.385 0.000 0.864 53 A CB -0.883 17.986 19.000 -0.217 0.000 0.902 53 A HN 0.887 nan 8.150 nan 0.000 0.499 54 G N 0.050 108.219 108.800 -1.050 0.000 2.504 54 G HA2 0.376 4.336 3.960 -0.000 0.000 0.257 54 G HA3 0.376 4.336 3.960 -0.000 0.000 0.257 54 G C 0.595 175.401 174.900 -0.156 0.000 1.451 54 G CA 0.423 45.205 45.100 -0.530 0.000 1.059 54 G HN 0.705 nan 8.290 nan 0.000 0.550 55 S N -1.373 114.318 115.700 -0.015 0.000 2.600 55 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 55 S C 1.710 176.231 174.600 -0.133 0.000 1.325 55 S CA 0.133 58.269 58.200 -0.107 0.000 1.002 55 S CB 1.389 64.516 63.200 -0.122 0.000 0.921 55 S HN 1.471 nan 8.310 nan 0.000 0.554 56 V N -0.027 119.716 119.914 -0.285 0.000 2.358 56 V HA 0.019 4.139 4.120 -0.000 0.000 0.246 56 V C 2.596 178.284 176.094 -0.676 0.000 1.047 56 V CA 1.863 63.841 62.300 -0.537 0.000 1.035 56 V CB -1.911 29.539 31.823 -0.621 0.000 0.658 56 V HN 1.061 nan 8.190 nan 0.000 0.452 57 A N 0.304 122.876 122.820 -0.414 0.000 2.024 57 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 57 A C 1.875 179.318 177.584 -0.236 0.000 1.164 57 A CA 2.054 53.922 52.037 -0.282 0.000 0.643 57 A CB -0.729 18.180 19.000 -0.153 0.000 0.806 57 A HN 0.654 nan 8.150 nan 0.000 0.451 58 D N -0.577 119.685 120.400 -0.230 0.000 2.271 58 D HA 0.182 4.822 4.640 -0.000 0.000 0.206 58 D C 2.124 178.038 176.300 -0.643 0.000 0.967 58 D CA 1.040 54.862 54.000 -0.298 0.000 0.867 58 D CB -0.231 40.514 40.800 -0.093 0.000 0.960 58 D HN 0.406 nan 8.370 nan 0.000 0.509 59 A N 0.699 123.170 122.820 -0.583 0.000 1.898 59 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 59 A C 1.830 178.995 177.584 -0.699 0.000 1.181 59 A CA 0.836 52.321 52.037 -0.921 0.000 0.620 59 A CB -0.682 18.012 19.000 -0.510 0.000 0.819 59 A HN 0.066 nan 8.150 nan 0.000 0.442 60 F N 0.830 120.532 119.950 -0.414 0.000 2.146 60 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 60 F C 2.762 178.438 175.800 -0.205 0.000 1.096 60 F CA 1.402 59.279 58.000 -0.205 0.000 1.275 60 F CB -1.584 37.357 39.000 -0.100 0.000 1.008 60 F HN 0.156 nan 8.300 nan 0.000 0.480 61 T N 0.876 115.389 114.554 -0.067 0.000 2.746 61 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 61 T C 2.314 176.889 174.700 -0.207 0.000 1.039 61 T CA 1.199 63.222 62.100 -0.128 0.000 1.142 61 T CB -0.520 68.244 68.868 -0.173 0.000 0.866 61 T HN 0.150 nan 8.240 nan 0.000 0.444 62 L N -0.425 120.550 121.223 -0.412 0.000 2.179 62 L HA 0.065 4.404 4.340 -0.000 0.000 0.208 62 L C 2.196 179.019 176.870 -0.079 0.000 1.096 62 L CA 0.746 55.309 54.840 -0.463 0.000 0.779 62 L CB -0.389 41.109 42.059 -0.934 0.000 0.922 62 L HN 0.188 nan 8.230 nan 0.000 0.443 63 F N 0.454 120.335 119.950 -0.115 0.000 2.325 63 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 63 F C 2.425 178.256 175.800 0.051 0.000 1.090 63 F CA 0.702 58.718 58.000 0.027 0.000 1.392 63 F CB -0.567 38.474 39.000 0.068 0.000 1.053 63 F HN 0.147 nan 8.300 nan 0.000 0.521 64 E N -0.229 120.078 120.200 0.178 0.000 2.230 64 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 64 E C 1.972 178.613 176.600 0.068 0.000 0.987 64 E CA 0.463 56.916 56.400 0.088 0.000 0.841 64 E CB 0.033 29.753 29.700 0.033 0.000 0.783 64 E HN 0.298 nan 8.360 nan 0.000 0.481 65 K N 0.083 120.519 120.400 0.060 0.000 2.167 65 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 65 K C 1.689 178.369 176.600 0.132 0.000 1.052 65 K CA 0.660 56.980 56.287 0.054 0.000 0.956 65 K CB -0.009 32.487 32.500 -0.007 0.000 0.735 65 K HN 0.071 nan 8.250 nan 0.000 0.451 66 F N 1.412 121.355 119.950 -0.011 0.000 2.259 66 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 66 F C 2.116 177.901 175.800 -0.025 0.000 1.088 66 F CA 0.874 58.869 58.000 -0.009 0.000 1.358 66 F CB 0.332 39.339 39.000 0.013 0.000 1.040 66 F HN -0.009 nan 8.300 nan 0.000 0.505 67 E N 0.599 120.788 120.200 -0.018 0.000 2.077 67 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 67 E C 2.195 178.746 176.600 -0.081 0.000 0.989 67 E CA 1.430 57.782 56.400 -0.080 0.000 0.800 67 E CB -0.354 29.367 29.700 0.035 0.000 0.746 67 E HN 0.422 nan 8.360 nan 0.000 0.452 68 A N 0.707 123.512 122.820 -0.025 0.000 1.877 68 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 68 A C 1.951 179.519 177.584 -0.028 0.000 1.186 68 A CA 1.708 53.737 52.037 -0.013 0.000 0.620 68 A CB -0.439 18.568 19.000 0.011 0.000 0.822 68 A HN 0.025 nan 8.150 nan 0.000 0.443 69 K N -0.043 120.346 120.400 -0.019 0.000 2.097 69 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 69 K C 1.830 178.393 176.600 -0.063 0.000 1.049 69 K CA 0.926 57.242 56.287 0.047 0.000 0.933 69 K CB -0.793 31.763 32.500 0.092 0.000 0.717 69 K HN 0.558 nan 8.250 nan 0.000 0.442 70 L N 0.399 121.403 121.223 -0.364 0.000 2.056 70 L HA -0.152 4.187 4.340 -0.000 0.000 0.207 70 L C 2.133 178.823 176.870 -0.300 0.000 1.078 70 L CA 1.248 55.748 54.840 -0.566 0.000 0.749 70 L CB -0.205 41.155 42.059 -1.166 0.000 0.901 70 L HN 0.233 nan 8.230 nan 0.000 0.433 71 E N -0.549 119.585 120.200 -0.111 0.000 2.208 71 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 71 E C 1.877 178.464 176.600 -0.023 0.000 0.988 71 E CA 0.521 56.949 56.400 0.046 0.000 0.828 71 E CB 0.203 29.957 29.700 0.090 0.000 0.763 71 E HN 0.332 nan 8.360 nan 0.000 0.478 72 E N -0.695 119.461 120.200 -0.073 0.000 2.435 72 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 72 E C 0.063 176.432 176.600 -0.385 0.000 1.029 72 E CA 0.474 56.751 56.400 -0.205 0.000 0.865 72 E CB 0.396 29.965 29.700 -0.218 0.000 0.833 72 E HN 0.349 nan 8.360 nan 0.000 0.510 73 Y N -0.172 120.084 120.300 -0.074 0.000 2.707 73 Y HA 0.277 4.827 4.550 -0.000 0.000 0.249 73 Y C -0.105 175.757 175.900 -0.063 0.000 1.166 73 Y CA -0.580 57.482 58.100 -0.063 0.000 1.184 73 Y CB 0.514 38.933 38.460 -0.068 0.000 1.240 73 Y HN -0.118 nan 8.280 nan 0.000 0.547 74 N N 1.291 120.020 118.700 0.047 0.000 2.696 74 N HA -0.211 4.528 4.740 -0.000 0.000 0.256 74 N C 1.175 176.721 175.510 0.060 0.000 1.031 74 N CA 1.297 54.388 53.050 0.068 0.000 0.730 74 N CB -0.999 37.523 38.487 0.059 0.000 0.894 74 N HN 0.886 nan 8.380 nan 0.000 0.544 75 G N -0.208 108.560 108.800 -0.053 0.000 2.253 75 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.251 75 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.251 75 G C 0.157 174.982 174.900 -0.124 0.000 0.998 75 G CA 0.333 45.367 45.100 -0.110 0.000 0.621 75 G HN 0.583 nan 8.290 nan 0.000 0.524 76 N N 1.203 119.865 118.700 -0.063 0.000 2.399 76 N HA 0.210 4.950 4.740 -0.000 0.000 0.284 76 N C 1.595 177.058 175.510 -0.080 0.000 1.283 76 N CA 0.233 53.258 53.050 -0.042 0.000 0.972 76 N CB 0.533 39.019 38.487 -0.001 0.000 1.328 76 N HN 0.288 nan 8.380 nan 0.000 0.486 77 L N 4.759 125.953 121.223 -0.049 0.000 2.079 77 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 77 L C 1.931 178.832 176.870 0.052 0.000 1.081 77 L CA 1.807 56.658 54.840 0.018 0.000 0.752 77 L CB -0.082 42.017 42.059 0.065 0.000 0.896 77 L HN 0.497 nan 8.230 nan 0.000 0.433 78 K N -1.525 118.876 120.400 0.001 0.000 2.103 78 K HA -0.048 4.271 4.320 -0.000 0.000 0.204 78 K C 2.150 178.710 176.600 -0.066 0.000 1.052 78 K CA 0.752 57.031 56.287 -0.013 0.000 0.945 78 K CB -0.022 32.465 32.500 -0.023 0.000 0.722 78 K HN 0.149 nan 8.250 nan 0.000 0.443 79 R N 0.198 120.613 120.500 -0.142 0.000 2.119 79 R HA 0.080 4.419 4.340 -0.000 0.000 0.222 79 R C 2.220 178.266 176.300 -0.424 0.000 1.088 79 R CA 1.021 56.921 56.100 -0.334 0.000 0.984 79 R CB -0.395 29.634 30.300 -0.453 0.000 0.884 79 R HN 0.162 nan 8.270 nan 0.000 0.447 80 A N 1.432 124.113 122.820 -0.233 0.000 1.877 80 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 80 A C 2.388 180.071 177.584 0.165 0.000 1.186 80 A CA 1.931 53.932 52.037 -0.060 0.000 0.620 80 A CB -0.610 18.310 19.000 -0.132 0.000 0.822 80 A HN 0.325 nan 8.150 nan 0.000 0.443 81 A N -0.680 122.273 122.820 0.222 0.000 1.877 81 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 81 A C 2.246 179.872 177.584 0.070 0.000 1.186 81 A CA 1.886 54.018 52.037 0.158 0.000 0.620 81 A CB -0.979 18.068 19.000 0.078 0.000 0.822 81 A HN 0.415 nan 8.150 nan 0.000 0.443 82 V N 0.142 120.057 119.914 0.002 0.000 2.358 82 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 82 V C 2.538 178.631 176.094 -0.001 0.000 1.047 82 V CA 2.055 64.345 62.300 -0.018 0.000 1.035 82 V CB -0.638 31.148 31.823 -0.062 0.000 0.658 82 V HN 0.505 nan 8.190 nan 0.000 0.452 83 E N -0.290 119.893 120.200 -0.029 0.000 2.152 83 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 83 E C 2.054 178.715 176.600 0.101 0.000 0.983 83 E CA 0.825 57.242 56.400 0.029 0.000 0.818 83 E CB -0.257 29.460 29.700 0.029 0.000 0.758 83 E HN 0.471 nan 8.360 nan 0.000 0.467 84 L N 0.940 122.245 121.223 0.137 0.000 2.027 84 L HA -0.067 4.272 4.340 -0.000 0.000 0.206 84 L C 2.202 179.204 176.870 0.220 0.000 1.074 84 L CA 2.037 56.984 54.840 0.177 0.000 0.745 84 L CB -0.748 41.432 42.059 0.201 0.000 0.898 84 L HN 0.022 nan 8.230 nan 0.000 0.433 85 A N -0.621 122.310 122.820 0.185 0.000 1.908 85 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 85 A C 2.381 180.041 177.584 0.126 0.000 1.181 85 A CA 2.110 54.244 52.037 0.161 0.000 0.627 85 A CB -0.567 18.468 19.000 0.059 0.000 0.818 85 A HN 0.511 nan 8.150 nan 0.000 0.445 86 K N -0.911 119.546 120.400 0.095 0.000 2.057 86 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 86 K C 2.156 178.817 176.600 0.100 0.000 1.050 86 K CA 1.547 57.879 56.287 0.074 0.000 0.935 86 K CB -0.098 32.437 32.500 0.058 0.000 0.715 86 K HN 0.697 nan 8.250 nan 0.000 0.439 87 E N -0.155 120.122 120.200 0.128 0.000 2.047 87 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 87 E C 1.750 178.461 176.600 0.186 0.000 0.987 87 E CA 0.820 57.295 56.400 0.126 0.000 0.799 87 E CB -0.059 29.705 29.700 0.107 0.000 0.752 87 E HN 0.332 nan 8.360 nan 0.000 0.449 88 W N 2.357 123.658 121.300 0.002 0.000 2.358 88 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 88 W C 2.220 178.737 176.519 -0.004 0.000 1.208 88 W CA 1.981 59.321 57.345 -0.008 0.000 1.274 88 W CB -0.378 29.071 29.460 -0.018 0.000 1.138 88 W HN 0.090 nan 8.180 nan 0.000 0.515 89 R N 0.627 121.225 120.500 0.163 0.000 2.240 89 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 89 R C 2.106 178.439 176.300 0.055 0.000 1.011 89 R CA 2.000 58.119 56.100 0.031 0.000 1.007 89 R CB -1.163 29.115 30.300 -0.036 0.000 0.911 89 R HN 0.035 nan 8.270 nan 0.000 0.468 90 S N -0.575 115.174 115.700 0.082 0.000 2.446 90 S HA -0.074 4.395 4.470 -0.000 0.000 0.225 90 S C 0.669 175.311 174.600 0.069 0.000 1.016 90 S CA 0.180 58.418 58.200 0.063 0.000 0.943 90 S CB -0.439 62.795 63.200 0.058 0.000 0.786 90 S HN 0.431 nan 8.310 nan 0.000 0.508 91 D N 1.797 122.257 120.400 0.101 0.000 2.450 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.247 91 D C 0.825 177.174 176.300 0.082 0.000 1.162 91 D CA 0.145 54.199 54.000 0.091 0.000 0.879 91 D CB 0.882 41.749 40.800 0.111 0.000 1.163 91 D HN 0.302 nan 8.370 nan 0.000 0.472 92 K N 2.522 122.955 120.400 0.055 0.000 2.103 92 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 92 K C 1.638 178.270 176.600 0.053 0.000 1.048 92 K CA 1.055 57.369 56.287 0.045 0.000 0.930 92 K CB 0.324 32.843 32.500 0.032 0.000 0.716 92 K HN 0.341 nan 8.250 nan 0.000 0.444 93 V N 0.801 120.751 119.914 0.059 0.000 2.326 93 V HA -0.132 3.987 4.120 -0.000 0.000 0.238 93 V C 2.078 178.232 176.094 0.101 0.000 1.038 93 V CA 1.028 63.365 62.300 0.062 0.000 1.032 93 V CB -0.387 31.461 31.823 0.042 0.000 0.675 93 V HN 0.217 nan 8.190 nan 0.000 0.467 94 L N 0.684 121.985 121.223 0.131 0.000 2.450 94 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 94 L C 2.589 179.706 176.870 0.412 0.000 1.149 94 L CA 1.259 56.241 54.840 0.237 0.000 0.816 94 L CB -0.676 41.458 42.059 0.125 0.000 0.932 94 L HN 0.336 nan 8.230 nan 0.000 0.449 95 R N 1.121 121.771 120.500 0.249 0.000 2.189 95 R HA -0.116 4.223 4.340 -0.000 0.000 0.223 95 R C 1.719 178.032 176.300 0.022 0.000 1.092 95 R CA 1.016 57.185 56.100 0.114 0.000 0.989 95 R CB 0.087 30.426 30.300 0.066 0.000 0.876 95 R HN 0.349 nan 8.270 nan 0.000 0.457 96 K N 0.564 121.006 120.400 0.070 0.000 2.379 96 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 96 K C 0.380 177.011 176.600 0.051 0.000 1.031 96 K CA 0.009 56.317 56.287 0.035 0.000 1.037 96 K CB 0.200 32.723 32.500 0.039 0.000 0.824 96 K HN 0.194 nan 8.250 nan 0.000 0.516 97 L N 2.284 123.585 121.223 0.129 0.000 2.559 97 L HA -0.042 4.297 4.340 -0.000 0.000 0.274 97 L C 1.381 178.299 176.870 0.080 0.000 1.205 97 L CA 0.134 55.073 54.840 0.165 0.000 0.907 97 L CB 0.201 42.482 42.059 0.370 0.000 1.153 97 L HN 0.153 nan 8.230 nan 0.000 0.490 98 E N 2.463 122.688 120.200 0.041 0.000 2.072 98 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 98 E C 0.924 177.523 176.600 -0.001 0.000 0.982 98 E CA 0.678 57.073 56.400 -0.008 0.000 0.803 98 E CB 0.124 29.808 29.700 -0.025 0.000 0.755 98 E HN 0.811 nan 8.360 nan 0.000 0.453 99 A N 1.149 123.982 122.820 0.021 0.000 2.483 99 A HA 0.227 4.546 4.320 -0.000 0.000 0.238 99 A C 0.118 177.806 177.584 0.174 0.000 1.070 99 A CA 0.427 52.443 52.037 -0.035 0.000 0.770 99 A CB 0.209 19.018 19.000 -0.318 0.000 1.008 99 A HN 0.082 nan 8.150 nan 0.000 0.497 100 M N 0.941 120.616 119.600 0.125 0.000 2.796 100 M HA 0.522 5.002 4.480 -0.000 0.000 0.303 100 M C -0.699 175.853 176.300 0.420 0.000 1.240 100 M CA -0.487 54.974 55.300 0.268 0.000 0.831 100 M CB 1.732 34.374 32.600 0.071 0.000 1.750 100 M HN 0.583 nan 8.290 nan 0.000 0.484 101 L N 1.837 123.326 121.223 0.445 0.000 2.341 101 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 101 L C -1.439 175.536 176.870 0.175 0.000 1.005 101 L CA -0.687 54.383 54.840 0.382 0.000 0.818 101 L CB 1.444 43.699 42.059 0.326 0.000 1.259 101 L HN 0.629 nan 8.230 nan 0.000 0.418 102 I N 5.197 125.849 120.570 0.137 0.000 2.354 102 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 102 I C -0.243 175.889 176.117 0.025 0.000 0.989 102 I CA -0.806 60.525 61.300 0.051 0.000 1.188 102 I CB 1.917 39.936 38.000 0.031 0.000 1.342 102 I HN 0.301 nan 8.210 nan 0.000 0.457 103 V N 5.133 125.030 119.914 -0.029 0.000 2.628 103 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 103 V C -0.462 175.650 176.094 0.029 0.000 1.045 103 V CA -0.712 61.577 62.300 -0.018 0.000 0.905 103 V CB 1.825 33.572 31.823 -0.128 0.000 0.997 103 V HN 0.860 nan 8.190 nan 0.000 0.436 104 M N 3.337 122.972 119.600 0.058 0.000 2.284 104 M HA 0.629 5.109 4.480 -0.000 0.000 0.281 104 M C -1.638 174.701 176.300 0.065 0.000 1.083 104 M CA -0.502 54.828 55.300 0.050 0.000 0.965 104 M CB 2.173 34.786 32.600 0.022 0.000 1.717 104 M HN 0.893 nan 8.290 nan 0.000 0.479 105 N N 2.102 120.841 118.700 0.064 0.000 2.681 105 N HA 0.253 4.992 4.740 -0.000 0.000 0.311 105 N C 0.128 175.666 175.510 0.047 0.000 1.303 105 N CA -0.428 52.659 53.050 0.063 0.000 0.926 105 N CB 0.406 38.933 38.487 0.067 0.000 1.136 105 N HN 0.915 nan 8.380 nan 0.000 0.592 106 Q N -1.367 118.461 119.800 0.046 0.000 2.436 106 Q HA -0.032 4.307 4.340 -0.000 0.000 0.209 106 Q C -0.078 175.940 176.000 0.030 0.000 0.965 106 Q CA 1.002 56.827 55.803 0.036 0.000 0.910 106 Q CB 0.085 28.844 28.738 0.035 0.000 0.980 106 Q HN 0.523 nan 8.270 nan 0.000 0.491 107 D N -0.533 119.885 120.400 0.030 0.000 2.259 107 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 107 D C 0.561 176.873 176.300 0.020 0.000 0.961 107 D CA 0.829 54.843 54.000 0.023 0.000 0.878 107 D CB 0.774 41.588 40.800 0.023 0.000 1.009 107 D HN 0.078 nan 8.370 nan 0.000 0.490 108 T N -0.411 114.157 114.554 0.023 0.000 2.802 108 T HA 0.497 4.846 4.350 -0.000 0.000 0.311 108 T C -2.037 172.674 174.700 0.017 0.000 1.405 108 T CA -0.648 61.462 62.100 0.017 0.000 1.016 108 T CB 1.250 70.126 68.868 0.014 0.000 1.352 108 T HN -0.135 nan 8.240 nan 0.000 0.498 109 L N 3.456 124.681 121.223 0.004 0.000 2.362 109 L HA 0.744 5.083 4.340 -0.000 0.000 0.275 109 L C -1.598 175.266 176.870 -0.010 0.000 0.998 109 L CA -0.916 53.919 54.840 -0.008 0.000 0.820 109 L CB 1.516 43.556 42.059 -0.031 0.000 1.270 109 L HN 0.515 nan 8.230 nan 0.000 0.415 110 L N 4.251 125.468 121.223 -0.009 0.000 2.409 110 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 110 L C -0.862 175.995 176.870 -0.021 0.000 0.992 110 L CA -0.434 54.397 54.840 -0.014 0.000 0.817 110 L CB 2.010 44.067 42.059 -0.003 0.000 1.350 110 L HN 0.350 nan 8.230 nan 0.000 0.411 111 L N 3.017 124.228 121.223 -0.020 0.000 2.307 111 L HA 0.836 5.175 4.340 -0.000 0.000 0.284 111 L C -0.943 175.923 176.870 -0.007 0.000 1.023 111 L CA -0.250 54.584 54.840 -0.010 0.000 0.810 111 L CB 1.709 43.756 42.059 -0.020 0.000 1.231 111 L HN 0.319 nan 8.230 nan 0.000 0.423 112 V N 3.564 123.495 119.914 0.029 0.000 2.769 112 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 112 V C -0.280 175.811 176.094 -0.004 0.000 1.061 112 V CA -0.301 62.025 62.300 0.043 0.000 0.931 112 V CB 1.926 33.828 31.823 0.132 0.000 1.010 112 V HN 0.938 nan 8.190 nan 0.000 0.433 113 S N 1.644 117.186 115.700 -0.263 0.000 2.595 113 S HA 0.621 5.091 4.470 -0.000 0.000 0.281 113 S C 0.931 174.800 174.600 -1.218 0.000 1.117 113 S CA 0.071 57.876 58.200 -0.659 0.000 0.873 113 S CB 1.785 64.770 63.200 -0.358 0.000 1.108 113 S HN 1.129 nan 8.310 nan 0.000 0.477 114 G N 0.793 108.559 108.800 -1.722 0.000 2.470 114 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 114 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 114 G C 1.171 175.672 174.900 -0.666 0.000 1.121 114 G CA 1.260 45.374 45.100 -1.644 0.000 0.766 114 G HN 1.118 nan 8.290 nan 0.000 0.553 115 T N -2.293 111.991 114.554 -0.449 0.000 3.118 115 T HA 0.347 4.696 4.350 -0.000 0.000 0.260 115 T C 1.743 176.324 174.700 -0.199 0.000 1.139 115 T CA 0.920 62.871 62.100 -0.247 0.000 1.085 115 T CB 0.040 68.801 68.868 -0.177 0.000 0.934 115 T HN 1.294 nan 8.240 nan 0.000 0.518 116 G N 1.145 109.795 108.800 -0.249 0.000 2.140 116 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.211 116 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.211 116 G C -0.363 174.473 174.900 -0.107 0.000 1.013 116 G CA -0.463 44.554 45.100 -0.139 0.000 0.705 116 G HN 0.520 nan 8.290 nan 0.000 0.508 117 E N -0.441 119.678 120.200 -0.135 0.000 2.343 117 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 117 E C -0.011 176.549 176.600 -0.067 0.000 1.047 117 E CA -0.411 55.934 56.400 -0.091 0.000 0.874 117 E CB 2.257 31.900 29.700 -0.096 0.000 1.033 117 E HN 0.269 nan 8.360 nan 0.000 0.409 118 V N 4.182 124.070 119.914 -0.044 0.000 2.447 118 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 118 V C -0.274 175.803 176.094 -0.028 0.000 1.021 118 V CA -0.502 61.781 62.300 -0.029 0.000 0.850 118 V CB 1.024 32.837 31.823 -0.017 0.000 1.005 118 V HN 0.479 nan 8.190 nan 0.000 0.426 119 I N 3.688 124.241 120.570 -0.029 0.000 2.436 119 I HA 0.459 4.628 4.170 -0.000 0.000 0.289 119 I C -0.038 176.064 176.117 -0.024 0.000 1.010 119 I CA -0.295 60.989 61.300 -0.028 0.000 1.098 119 I CB 2.072 40.052 38.000 -0.033 0.000 1.266 119 I HN 0.592 nan 8.210 nan 0.000 0.434 120 E N 8.111 128.299 120.200 -0.021 0.000 2.156 120 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 120 E C -2.300 174.287 176.600 -0.021 0.000 0.965 120 E CA -1.864 54.524 56.400 -0.019 0.000 0.789 120 E CB 1.328 31.020 29.700 -0.013 0.000 1.098 120 E HN 0.290 nan 8.360 nan 0.000 0.397 121 P HA 0.136 nan 4.420 nan 0.000 0.274 121 P C -0.440 176.849 177.300 -0.018 0.000 1.256 121 P CA -0.178 62.906 63.100 -0.027 0.000 0.795 121 P CB 0.946 32.622 31.700 -0.041 0.000 1.038 122 D N -0.702 119.690 120.400 -0.014 0.000 2.366 122 D HA -0.031 4.608 4.640 -0.000 0.000 0.205 122 D C 0.396 176.694 176.300 -0.004 0.000 1.022 122 D CA 0.833 54.828 54.000 -0.008 0.000 0.868 122 D CB 0.172 40.969 40.800 -0.006 0.000 0.953 122 D HN 0.514 nan 8.370 nan 0.000 0.514 123 D N -1.436 118.960 120.400 -0.006 0.000 2.620 123 D HA 0.179 4.818 4.640 -0.000 0.000 0.260 123 D C 1.239 177.540 176.300 0.001 0.000 1.367 123 D CA -0.256 53.745 54.000 0.002 0.000 0.805 123 D CB -0.044 40.757 40.800 0.002 0.000 1.096 123 D HN 0.034 nan 8.370 nan 0.000 0.488 124 G N 0.704 109.498 108.800 -0.009 0.000 2.179 124 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 124 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 124 G C -0.019 174.845 174.900 -0.061 0.000 1.010 124 G CA 0.531 45.621 45.100 -0.016 0.000 0.736 124 G HN 0.497 nan 8.290 nan 0.000 0.513 125 I N -0.118 120.399 120.570 -0.087 0.000 2.498 125 I HA 0.596 4.765 4.170 -0.000 0.000 0.290 125 I C 0.200 176.203 176.117 -0.191 0.000 1.032 125 I CA -0.959 60.226 61.300 -0.192 0.000 1.073 125 I CB 1.853 39.775 38.000 -0.130 0.000 1.251 125 I HN -0.063 nan 8.210 nan 0.000 0.426 126 L N 5.150 126.202 121.223 -0.285 0.000 2.323 126 L HA 0.958 5.298 4.340 -0.000 0.000 0.265 126 L C -0.457 176.258 176.870 -0.257 0.000 1.012 126 L CA -0.682 54.036 54.840 -0.203 0.000 0.820 126 L CB 2.199 44.180 42.059 -0.131 0.000 1.334 126 L HN 0.709 nan 8.230 nan 0.000 0.427 127 A N 2.376 125.136 122.820 -0.100 0.000 2.574 127 A HA 0.878 5.198 4.320 -0.000 0.000 0.297 127 A C -1.179 176.410 177.584 0.008 0.000 1.062 127 A CA -0.438 51.596 52.037 -0.005 0.000 0.686 127 A CB 1.813 20.893 19.000 0.134 0.000 1.285 127 A HN 0.704 nan 8.150 nan 0.000 0.403 128 I N -1.484 119.102 120.570 0.027 0.000 3.279 128 I HA 0.969 5.139 4.170 -0.000 0.000 0.315 128 I C 0.402 176.527 176.117 0.015 0.000 1.187 128 I CA -0.467 60.838 61.300 0.008 0.000 0.953 128 I CB 1.929 39.932 38.000 0.005 0.000 1.279 128 I HN 2.171 nan 8.210 nan 0.000 0.465 129 G N 1.569 110.364 108.800 -0.008 0.000 2.728 129 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.294 129 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.294 129 G C 0.190 175.100 174.900 0.016 0.000 1.342 129 G CA -0.032 45.066 45.100 -0.004 0.000 0.866 129 G HN 0.886 nan 8.290 nan 0.000 0.534 130 S N -0.220 115.502 115.700 0.038 0.000 2.365 130 S HA -0.063 4.406 4.470 -0.000 0.000 0.225 130 S C 2.311 176.986 174.600 0.124 0.000 1.039 130 S CA 2.543 60.782 58.200 0.066 0.000 1.033 130 S CB -0.405 62.842 63.200 0.078 0.000 0.887 130 S HN 1.865 nan 8.310 nan 0.000 0.447 131 G N -0.104 108.783 108.800 0.144 0.000 3.337 131 G HA2 0.388 4.347 3.960 -0.000 0.000 0.246 131 G HA3 0.388 4.347 3.960 -0.000 0.000 0.246 131 G C 1.099 176.065 174.900 0.110 0.000 1.131 131 G CA 0.399 45.632 45.100 0.221 0.000 0.773 131 G HN 0.507 nan 8.290 nan 0.000 0.544 132 G N 1.825 110.643 108.800 0.030 0.000 2.476 132 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 132 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 132 G C 1.640 176.520 174.900 -0.034 0.000 1.164 132 G CA 0.987 46.102 45.100 0.024 0.000 0.768 132 G HN 0.407 nan 8.290 nan 0.000 0.560 133 N N 0.029 118.602 118.700 -0.211 0.000 2.309 133 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 133 N C 1.850 177.209 175.510 -0.250 0.000 1.018 133 N CA 0.894 53.785 53.050 -0.266 0.000 0.876 133 N CB -0.415 37.843 38.487 -0.381 0.000 0.972 133 N HN 0.577 nan 8.380 nan 0.000 0.434 134 Y N 1.071 121.401 120.300 0.050 0.000 2.220 134 Y HA 0.021 4.570 4.550 -0.000 0.000 0.291 134 Y C 2.518 178.434 175.900 0.027 0.000 1.129 134 Y CA 0.807 58.926 58.100 0.032 0.000 1.161 134 Y CB -0.288 38.184 38.460 0.020 0.000 0.997 134 Y HN 0.020 nan 8.280 nan 0.000 0.522 135 A N -0.011 122.900 122.820 0.152 0.000 1.969 135 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 135 A C 2.092 179.778 177.584 0.169 0.000 1.169 135 A CA 1.424 53.510 52.037 0.082 0.000 0.635 135 A CB -0.804 18.278 19.000 0.137 0.000 0.810 135 A HN 0.443 nan 8.150 nan 0.000 0.445 136 L N -0.379 120.974 121.223 0.217 0.000 2.072 136 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 136 L C 2.601 179.568 176.870 0.163 0.000 1.079 136 L CA 2.085 57.069 54.840 0.241 0.000 0.752 136 L CB -0.905 41.219 42.059 0.108 0.000 0.906 136 L HN 0.295 nan 8.230 nan 0.000 0.436 137 A N -0.327 122.554 122.820 0.102 0.000 1.902 137 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 137 A C 2.430 180.062 177.584 0.079 0.000 1.181 137 A CA 1.837 53.927 52.037 0.089 0.000 0.623 137 A CB -1.136 17.920 19.000 0.093 0.000 0.818 137 A HN 0.578 nan 8.150 nan 0.000 0.443 138 A N -0.650 122.203 122.820 0.054 0.000 1.930 138 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 138 A C 2.370 179.938 177.584 -0.026 0.000 1.175 138 A CA 1.789 53.823 52.037 -0.005 0.000 0.627 138 A CB -1.220 17.747 19.000 -0.056 0.000 0.815 138 A HN 0.666 nan 8.150 nan 0.000 0.443 139 G N -0.702 108.089 108.800 -0.016 0.000 2.394 139 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 139 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 139 G C 1.732 176.720 174.900 0.146 0.000 1.176 139 G CA 0.643 45.789 45.100 0.077 0.000 0.786 139 G HN 0.483 nan 8.290 nan 0.000 0.533 140 R N 0.495 121.087 120.500 0.153 0.000 2.105 140 R HA -0.055 4.285 4.340 -0.000 0.000 0.239 140 R C 2.929 179.268 176.300 0.065 0.000 1.135 140 R CA 1.222 57.377 56.100 0.092 0.000 0.967 140 R CB -0.337 30.011 30.300 0.080 0.000 0.861 140 R HN 0.378 nan 8.270 nan 0.000 0.442 141 A N 1.039 123.909 122.820 0.083 0.000 1.897 141 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 141 A C 2.186 179.843 177.584 0.123 0.000 1.181 141 A CA 0.819 52.935 52.037 0.132 0.000 0.620 141 A CB -0.398 18.670 19.000 0.113 0.000 0.821 141 A HN 0.156 nan 8.150 nan 0.000 0.443 142 L N -0.665 120.589 121.223 0.051 0.000 2.141 142 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 142 L C 2.583 179.436 176.870 -0.028 0.000 1.094 142 L CA 1.678 56.529 54.840 0.018 0.000 0.763 142 L CB -0.327 41.719 42.059 -0.023 0.000 0.908 142 L HN 0.434 nan 8.230 nan 0.000 0.437 143 K N 0.554 120.916 120.400 -0.064 0.000 2.062 143 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 143 K C 2.223 178.768 176.600 -0.093 0.000 1.051 143 K CA 1.199 57.397 56.287 -0.149 0.000 0.941 143 K CB 0.145 32.561 32.500 -0.140 0.000 0.719 143 K HN 0.062 nan 8.250 nan 0.000 0.440 144 K N -0.497 119.833 120.400 -0.118 0.000 2.025 144 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 144 K C 1.429 177.802 176.600 -0.378 0.000 1.049 144 K CA 1.315 57.436 56.287 -0.277 0.000 0.933 144 K CB 0.120 32.365 32.500 -0.425 0.000 0.714 144 K HN 0.303 nan 8.250 nan 0.000 0.438 145 H N -2.206 116.871 119.070 0.012 0.000 2.652 145 H HA 0.310 4.865 4.556 -0.000 0.000 0.274 145 H C -0.044 175.292 175.328 0.014 0.000 1.021 145 H CA 0.647 56.703 56.048 0.014 0.000 1.187 145 H CB 1.449 31.216 29.762 0.010 0.000 1.505 145 H HN 0.214 nan 8.280 nan 0.000 0.530 146 A N 0.193 123.063 122.820 0.083 0.000 2.538 146 A HA 0.352 4.672 4.320 -0.000 0.000 0.276 146 A C 2.002 179.620 177.584 0.058 0.000 0.908 146 A CA 0.330 52.406 52.037 0.065 0.000 1.042 146 A CB -0.243 18.790 19.000 0.055 0.000 1.218 146 A HN 0.288 nan 8.150 nan 0.000 0.517 147 G N 0.021 108.857 108.800 0.060 0.000 2.432 147 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 147 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 147 G C 0.978 176.029 174.900 0.250 0.000 1.135 147 G CA 0.950 46.139 45.100 0.148 0.000 0.767 147 G HN 0.410 nan 8.290 nan 0.000 0.550 148 E N 0.485 120.764 120.200 0.132 0.000 2.502 148 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 148 E C 1.763 178.411 176.600 0.079 0.000 1.062 148 E CA 0.741 57.197 56.400 0.093 0.000 0.867 148 E CB 0.281 30.015 29.700 0.057 0.000 0.888 148 E HN 0.583 nan 8.360 nan 0.000 0.510 149 S N -1.157 114.596 115.700 0.088 0.000 2.937 149 S HA 0.348 4.818 4.470 -0.000 0.000 0.252 149 S C 0.421 175.066 174.600 0.074 0.000 1.022 149 S CA -0.485 57.755 58.200 0.067 0.000 1.079 149 S CB 0.231 63.461 63.200 0.049 0.000 1.035 149 S HN -0.070 nan 8.310 nan 0.000 0.594 150 M N 2.293 121.960 119.600 0.112 0.000 2.386 150 M HA 0.483 4.962 4.480 -0.000 0.000 0.293 150 M C -0.289 176.126 176.300 0.192 0.000 1.120 150 M CA -0.466 54.898 55.300 0.107 0.000 0.909 150 M CB 2.659 35.294 32.600 0.058 0.000 1.661 150 M HN 0.316 nan 8.290 nan 0.000 0.452 151 S N 1.357 117.151 115.700 0.156 0.000 2.686 151 S HA 0.630 5.099 4.470 -0.000 0.000 0.270 151 S C 1.068 175.809 174.600 0.235 0.000 1.194 151 S CA -0.097 58.227 58.200 0.206 0.000 0.990 151 S CB 1.212 64.479 63.200 0.111 0.000 1.029 151 S HN 0.776 nan 8.310 nan 0.000 0.560 152 A N 1.131 124.091 122.820 0.233 0.000 1.902 152 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 152 A C 2.457 180.130 177.584 0.148 0.000 1.181 152 A CA 2.055 54.212 52.037 0.201 0.000 0.623 152 A CB -1.675 17.429 19.000 0.174 0.000 0.818 152 A HN 1.267 nan 8.150 nan 0.000 0.443 153 S N -0.399 115.370 115.700 0.116 0.000 2.406 153 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 153 S C 1.658 176.304 174.600 0.076 0.000 1.020 153 S CA 1.285 59.542 58.200 0.095 0.000 0.965 153 S CB -0.364 62.880 63.200 0.074 0.000 0.798 153 S HN 0.627 nan 8.310 nan 0.000 0.488 154 E N 0.991 121.232 120.200 0.068 0.000 2.150 154 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 154 E C 1.891 178.500 176.600 0.016 0.000 0.985 154 E CA 1.219 57.643 56.400 0.040 0.000 0.814 154 E CB -0.268 29.458 29.700 0.043 0.000 0.752 154 E HN 0.593 nan 8.360 nan 0.000 0.466 155 I N 0.630 121.218 120.570 0.029 0.000 2.193 155 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 155 I C 2.497 178.572 176.117 -0.070 0.000 1.084 155 I CA 0.797 62.088 61.300 -0.014 0.000 1.365 155 I CB -0.329 37.683 38.000 0.019 0.000 1.064 155 I HN 0.105 nan 8.210 nan 0.000 0.410 156 A N 1.181 124.057 122.820 0.093 0.000 1.884 156 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 156 A C 2.370 179.914 177.584 -0.067 0.000 1.197 156 A CA 2.554 54.674 52.037 0.138 0.000 0.637 156 A CB -0.803 18.361 19.000 0.274 0.000 0.827 156 A HN 0.425 nan 8.150 nan 0.000 0.450 157 R N -0.418 120.070 120.500 -0.019 0.000 2.092 157 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 157 R C 2.097 178.347 176.300 -0.083 0.000 1.119 157 R CA 1.649 57.731 56.100 -0.031 0.000 0.970 157 R CB -0.473 29.828 30.300 0.002 0.000 0.864 157 R HN 0.395 nan 8.270 nan 0.000 0.440 158 A N 0.191 122.946 122.820 -0.108 0.000 2.014 158 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 158 A C 2.250 179.725 177.584 -0.181 0.000 1.163 158 A CA 1.145 53.115 52.037 -0.112 0.000 0.652 158 A CB -0.512 18.438 19.000 -0.084 0.000 0.808 158 A HN 0.522 nan 8.150 nan 0.000 0.449 159 A N -0.662 121.949 122.820 -0.348 0.000 1.930 159 A HA 0.109 4.428 4.320 -0.000 0.000 0.215 159 A C 1.987 179.379 177.584 -0.320 0.000 1.176 159 A CA 1.194 52.937 52.037 -0.491 0.000 0.632 159 A CB -0.372 17.860 19.000 -1.279 0.000 0.819 159 A HN 0.371 nan 8.150 nan 0.000 0.445 160 L N 0.187 121.259 121.223 -0.252 0.000 2.093 160 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 160 L C 2.190 179.032 176.870 -0.047 0.000 1.085 160 L CA 1.852 56.641 54.840 -0.085 0.000 0.755 160 L CB -1.219 40.830 42.059 -0.018 0.000 0.904 160 L HN 0.521 nan 8.230 nan 0.000 0.435 161 E N -1.237 118.926 120.200 -0.061 0.000 2.106 161 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 161 E C 1.909 178.486 176.600 -0.038 0.000 0.984 161 E CA 1.650 58.027 56.400 -0.038 0.000 0.806 161 E CB 0.106 29.783 29.700 -0.038 0.000 0.750 161 E HN 0.433 nan 8.360 nan 0.000 0.458 162 T N 0.584 115.106 114.554 -0.053 0.000 2.777 162 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 162 T C 1.924 176.611 174.700 -0.021 0.000 1.040 162 T CA 1.108 63.184 62.100 -0.041 0.000 1.141 162 T CB -0.125 68.715 68.868 -0.046 0.000 0.868 162 T HN 0.224 nan 8.240 nan 0.000 0.444 163 A N 1.271 124.093 122.820 0.004 0.000 1.898 163 A HA 0.163 4.482 4.320 -0.000 0.000 0.216 163 A C 2.596 180.200 177.584 0.032 0.000 1.181 163 A CA 1.737 53.814 52.037 0.067 0.000 0.620 163 A CB -1.235 17.828 19.000 0.104 0.000 0.819 163 A HN 0.503 nan 8.150 nan 0.000 0.442 164 G N -0.653 108.156 108.800 0.014 0.000 2.408 164 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 164 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 164 G C 1.448 176.333 174.900 -0.026 0.000 1.150 164 G CA 1.017 46.121 45.100 0.007 0.000 0.776 164 G HN 0.659 nan 8.290 nan 0.000 0.542 165 E N 0.364 120.541 120.200 -0.038 0.000 2.150 165 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 165 E C 2.389 178.936 176.600 -0.090 0.000 0.985 165 E CA 1.065 57.432 56.400 -0.055 0.000 0.814 165 E CB -0.141 29.530 29.700 -0.048 0.000 0.752 165 E HN 0.672 nan 8.360 nan 0.000 0.466 166 I N -2.061 118.434 120.570 -0.125 0.000 3.708 166 I HA 0.223 4.392 4.170 -0.000 0.000 0.302 166 I C 0.770 176.727 176.117 -0.265 0.000 1.255 166 I CA -0.452 60.720 61.300 -0.213 0.000 1.362 166 I CB 0.410 38.221 38.000 -0.315 0.000 1.100 166 I HN -0.013 nan 8.210 nan 0.000 0.434 167 C N 3.181 122.369 119.300 -0.188 0.000 2.273 167 C HA 0.442 4.902 4.460 -0.000 0.000 0.328 167 C C 2.073 176.999 174.990 -0.106 0.000 1.275 167 C CA -0.501 58.450 59.018 -0.112 0.000 1.704 167 C CB 0.516 28.311 27.740 0.091 0.000 2.326 167 C HN 0.433 nan 8.230 nan 0.000 0.517 168 V N 3.689 123.470 119.914 -0.222 0.000 3.026 168 V HA -0.069 4.051 4.120 -0.000 0.000 0.265 168 V C 0.979 176.836 176.094 -0.395 0.000 1.121 168 V CA 1.456 63.540 62.300 -0.359 0.000 1.142 168 V CB -1.349 30.151 31.823 -0.538 0.000 0.730 168 V HN 0.955 nan 8.190 nan 0.000 0.503 169 Y N 0.342 120.602 120.300 -0.066 0.000 2.555 169 Y HA 0.422 4.972 4.550 -0.000 0.000 0.259 169 Y C 0.712 176.600 175.900 -0.021 0.000 1.179 169 Y CA -0.189 57.857 58.100 -0.091 0.000 1.230 169 Y CB 0.651 39.007 38.460 -0.174 0.000 1.146 169 Y HN 0.220 nan 8.280 nan 0.000 0.526 170 T N 1.410 116.027 114.554 0.104 0.000 2.879 170 T HA 0.249 4.598 4.350 -0.000 0.000 0.290 170 T C -0.596 174.135 174.700 0.051 0.000 0.993 170 T CA -0.989 61.165 62.100 0.089 0.000 0.975 170 T CB 1.252 70.180 68.868 0.101 0.000 0.981 170 T HN 0.225 nan 8.240 nan 0.000 0.439 171 N N 0.930 119.667 118.700 0.062 0.000 2.741 171 N HA 0.350 5.090 4.740 -0.000 0.000 0.310 171 N C -0.101 175.439 175.510 0.050 0.000 1.295 171 N CA -0.940 52.145 53.050 0.058 0.000 0.893 171 N CB 0.602 39.145 38.487 0.093 0.000 1.247 171 N HN 0.504 nan 8.380 nan 0.000 0.596 172 D N -1.878 118.550 120.400 0.046 0.000 2.358 172 D HA 0.016 4.655 4.640 -0.000 0.000 0.224 172 D C -0.450 175.874 176.300 0.041 0.000 1.123 172 D CA 0.083 54.103 54.000 0.033 0.000 0.833 172 D CB -0.201 40.611 40.800 0.019 0.000 0.946 172 D HN 0.297 nan 8.370 nan 0.000 0.505 173 Q N 0.967 120.802 119.800 0.058 0.000 2.771 173 Q HA 0.344 4.684 4.340 -0.000 0.000 0.239 173 Q C -0.137 175.898 176.000 0.059 0.000 1.231 173 Q CA -0.251 55.589 55.803 0.060 0.000 1.056 173 Q CB 0.668 29.456 28.738 0.083 0.000 1.284 173 Q HN 0.434 nan 8.270 nan 0.000 0.558 174 I N 1.524 122.123 120.570 0.049 0.000 2.428 174 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 174 I C 0.309 176.459 176.117 0.055 0.000 1.019 174 I CA -0.459 60.872 61.300 0.052 0.000 1.351 174 I CB 1.012 39.037 38.000 0.040 0.000 1.412 174 I HN 0.235 nan 8.210 nan 0.000 0.513 175 I N 6.853 127.462 120.570 0.065 0.000 2.433 175 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 175 I C -0.899 175.262 176.117 0.073 0.000 1.001 175 I CA -0.583 60.757 61.300 0.067 0.000 1.119 175 I CB 1.968 40.013 38.000 0.074 0.000 1.289 175 I HN 0.411 nan 8.210 nan 0.000 0.438 176 L N 6.820 128.083 121.223 0.067 0.000 2.410 176 L HA 0.573 4.912 4.340 -0.000 0.000 0.270 176 L C -1.176 175.732 176.870 0.064 0.000 0.983 176 L CA -0.243 54.640 54.840 0.072 0.000 0.822 176 L CB 1.479 43.577 42.059 0.066 0.000 1.285 176 L HN 0.454 nan 8.230 nan 0.000 0.409 177 E N 3.801 124.042 120.200 0.067 0.000 2.266 177 E HA 0.502 4.851 4.350 -0.000 0.000 0.268 177 E C -1.472 175.162 176.600 0.057 0.000 0.879 177 E CA -0.574 55.859 56.400 0.056 0.000 0.762 177 E CB 2.386 32.117 29.700 0.051 0.000 1.199 177 E HN 0.652 nan 8.360 nan 0.000 0.422 178 E N 1.499 121.728 120.200 0.048 0.000 2.392 178 E HA 0.598 4.947 4.350 -0.000 0.000 0.269 178 E C -0.461 176.163 176.600 0.039 0.000 0.924 178 E CA -0.881 55.548 56.400 0.048 0.000 0.784 178 E CB 1.701 31.431 29.700 0.050 0.000 1.292 178 E HN 0.176 nan 8.360 nan 0.000 0.447 179 L N 1.574 122.821 121.223 0.039 0.000 2.334 179 L HA 0.328 4.667 4.340 -0.000 0.000 0.275 179 L C 0.772 177.660 176.870 0.030 0.000 1.036 179 L CA -1.001 53.859 54.840 0.033 0.000 0.807 179 L CB 0.822 42.902 42.059 0.036 0.000 1.231 179 L HN 0.646 nan 8.230 nan 0.000 0.438 180 E N 0.000 120.214 120.200 0.023 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.411 56.400 0.019 0.000 0.976 180 E CB 0.000 29.708 29.700 0.014 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440