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 1yyf_1_C DATA FIRST_RESID 2 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.393 174.600 -0.346 0.000 1.055 2 S CA 0.000 58.026 58.200 -0.290 0.000 1.107 2 S CB 0.000 63.004 63.200 -0.327 0.000 0.593 3 S N -0.618 114.853 115.700 -0.382 0.000 2.704 3 S HA 0.801 5.271 4.470 -0.000 0.000 0.305 3 S C -1.050 173.305 174.600 -0.409 0.000 1.107 3 S CA -0.732 57.269 58.200 -0.332 0.000 0.993 3 S CB 0.305 63.394 63.200 -0.185 0.000 1.110 3 S HN 0.415 nan 8.310 nan 0.000 0.534 4 F N 2.272 122.211 119.950 -0.017 0.000 2.518 4 F HA 0.174 4.701 4.527 -0.000 0.000 0.359 4 F C 1.364 177.060 175.800 -0.173 0.000 1.118 4 F CA 0.108 58.124 58.000 0.025 0.000 1.287 4 F CB 0.490 39.550 39.000 0.100 0.000 1.132 4 F HN 0.453 nan 8.300 nan 0.000 0.587 5 H N 1.859 121.000 119.070 0.118 0.000 2.525 5 H HA 0.361 4.917 4.556 -0.000 0.000 0.339 5 H C 0.207 175.520 175.328 -0.025 0.000 1.109 5 H CA -0.473 55.533 56.048 -0.069 0.000 1.352 5 H CB 1.315 30.940 29.762 -0.228 0.000 1.461 5 H HN 0.804 nan 8.280 nan 0.000 0.533 6 A N 3.120 125.974 122.820 0.057 0.000 2.639 6 A HA -0.002 4.318 4.320 -0.000 0.000 0.229 6 A C 0.428 178.016 177.584 0.008 0.000 1.062 6 A CA 0.549 52.577 52.037 -0.014 0.000 0.761 6 A CB -0.267 18.708 19.000 -0.042 0.000 0.988 6 A HN 0.740 nan 8.150 nan 0.000 0.510 7 T N 0.828 115.357 114.554 -0.041 0.000 2.934 7 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 7 T C 0.158 174.852 174.700 -0.009 0.000 1.005 7 T CA -0.279 61.817 62.100 -0.006 0.000 1.041 7 T CB 1.181 70.039 68.868 -0.018 0.000 1.042 7 T HN 0.711 nan 8.240 nan 0.000 0.505 8 T N 1.855 116.422 114.554 0.022 0.000 2.882 8 T HA 0.686 5.036 4.350 -0.000 0.000 0.287 8 T C -0.122 174.610 174.700 0.054 0.000 0.992 8 T CA -0.641 61.475 62.100 0.027 0.000 1.076 8 T CB 0.286 69.173 68.868 0.032 0.000 0.961 8 T HN 0.525 nan 8.240 nan 0.000 0.490 9 I N 1.990 122.605 120.570 0.075 0.000 2.692 9 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 9 I C -1.513 174.712 176.117 0.180 0.000 1.200 9 I CA -0.948 60.419 61.300 0.111 0.000 1.036 9 I CB 2.380 40.418 38.000 0.063 0.000 1.258 9 I HN 0.616 nan 8.210 nan 0.000 0.421 10 F N 5.537 125.503 119.950 0.026 0.000 2.562 10 F HA 0.827 5.354 4.527 -0.000 0.000 0.319 10 F C -0.827 174.996 175.800 0.039 0.000 1.154 10 F CA -0.376 57.641 58.000 0.029 0.000 0.931 10 F CB 1.449 40.467 39.000 0.029 0.000 1.198 10 F HN 0.467 nan 8.300 nan 0.000 0.444 11 A N 5.437 127.816 122.820 -0.734 0.000 2.330 11 A HA 0.869 5.189 4.320 -0.000 0.000 0.327 11 A C -1.764 175.317 177.584 -0.839 0.000 1.155 11 A CA -0.732 51.002 52.037 -0.505 0.000 0.803 11 A CB 1.693 20.541 19.000 -0.254 0.000 1.208 11 A HN 0.956 nan 8.150 nan 0.000 0.477 12 V N 1.551 121.234 119.914 -0.385 0.000 3.087 12 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 12 V C -1.308 174.792 176.094 0.010 0.000 1.187 12 V CA -0.395 61.801 62.300 -0.174 0.000 0.999 12 V CB 2.314 34.149 31.823 0.020 0.000 1.049 12 V HN 0.983 nan 8.190 nan 0.000 0.431 13 Q N 4.425 124.251 119.800 0.043 0.000 2.464 13 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 13 Q C -1.427 174.657 176.000 0.140 0.000 1.020 13 Q CA -0.370 55.474 55.803 0.068 0.000 0.716 13 Q CB 0.893 29.651 28.738 0.033 0.000 1.230 13 Q HN 0.879 nan 8.270 nan 0.000 0.494 14 H N 3.416 122.506 119.070 0.033 0.000 2.689 14 H HA 0.227 4.783 4.556 -0.000 0.000 0.346 14 H C -0.607 174.737 175.328 0.027 0.000 1.037 14 H CA -0.364 55.704 56.048 0.034 0.000 1.234 14 H CB 0.941 30.733 29.762 0.049 0.000 1.572 14 H HN 0.617 nan 8.280 nan 0.000 0.524 15 K N 3.351 123.571 120.400 -0.300 0.000 3.077 15 K HA -0.211 4.109 4.320 -0.000 0.000 0.264 15 K C 0.770 177.277 176.600 -0.156 0.000 1.008 15 K CA 0.869 56.980 56.287 -0.293 0.000 0.740 15 K CB -1.444 30.762 32.500 -0.489 0.000 1.273 15 K HN 1.120 nan 8.250 nan 0.000 0.477 16 G N -0.184 108.573 108.800 -0.072 0.000 2.168 16 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 16 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 16 G C 0.058 174.938 174.900 -0.032 0.000 0.997 16 G CA 0.860 45.939 45.100 -0.036 0.000 0.708 16 G HN 0.374 nan 8.290 nan 0.000 0.520 17 R N 0.059 120.535 120.500 -0.040 0.000 2.540 17 R HA 0.706 5.046 4.340 -0.000 0.000 0.287 17 R C -0.307 176.007 176.300 0.023 0.000 0.980 17 R CA -0.034 56.061 56.100 -0.009 0.000 0.966 17 R CB 1.181 31.474 30.300 -0.012 0.000 1.106 17 R HN 0.111 nan 8.270 nan 0.000 0.480 18 S N 1.146 116.862 115.700 0.026 0.000 2.605 18 S HA 0.805 5.275 4.470 -0.000 0.000 0.308 18 S C -1.481 173.142 174.600 0.039 0.000 1.113 18 S CA -0.677 57.542 58.200 0.031 0.000 1.049 18 S CB 1.872 65.086 63.200 0.024 0.000 1.001 18 S HN 0.690 nan 8.310 nan 0.000 0.480 19 A N 3.222 126.068 122.820 0.044 0.000 2.486 19 A HA 0.870 5.190 4.320 -0.000 0.000 0.300 19 A C -1.039 176.579 177.584 0.057 0.000 1.048 19 A CA -0.630 51.447 52.037 0.066 0.000 0.696 19 A CB 1.561 20.623 19.000 0.104 0.000 1.278 19 A HN 0.810 nan 8.150 nan 0.000 0.405 20 M N 2.762 122.409 119.600 0.078 0.000 2.124 20 M HA 0.440 4.920 4.480 -0.000 0.000 0.280 20 M C -0.759 175.620 176.300 0.132 0.000 0.954 20 M CA -0.119 55.233 55.300 0.087 0.000 0.958 20 M CB 1.559 34.196 32.600 0.060 0.000 1.611 20 M HN 0.789 nan 8.290 nan 0.000 0.449 21 S N 2.660 118.485 115.700 0.209 0.000 2.525 21 S HA 0.989 5.459 4.470 -0.000 0.000 0.290 21 S C -0.134 174.566 174.600 0.167 0.000 1.152 21 S CA -0.683 57.624 58.200 0.178 0.000 1.072 21 S CB 1.804 65.113 63.200 0.181 0.000 1.027 21 S HN 0.853 nan 8.310 nan 0.000 0.500 22 G N 1.141 110.009 108.800 0.113 0.000 2.659 22 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 22 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 22 G C -1.228 173.712 174.900 0.067 0.000 1.369 22 G CA -0.912 44.244 45.100 0.093 0.000 0.937 22 G HN 0.754 nan 8.290 nan 0.000 0.485 23 D N -0.309 120.126 120.400 0.058 0.000 2.398 23 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 23 D C 1.244 177.573 176.300 0.048 0.000 1.227 23 D CA 0.093 54.124 54.000 0.052 0.000 0.980 23 D CB 1.221 42.052 40.800 0.052 0.000 1.106 23 D HN 0.511 nan 8.370 nan 0.000 0.493 24 G N -1.565 107.266 108.800 0.052 0.000 2.796 24 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.210 24 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.210 24 G C 0.643 175.577 174.900 0.055 0.000 1.146 24 G CA -0.157 44.974 45.100 0.051 0.000 0.779 24 G HN 0.593 nan 8.290 nan 0.000 0.535 25 Q N 1.201 121.041 119.800 0.068 0.000 2.275 25 Q HA 0.202 4.542 4.340 -0.000 0.000 0.293 25 Q C -0.837 175.209 176.000 0.077 0.000 1.129 25 Q CA -0.029 55.818 55.803 0.073 0.000 0.971 25 Q CB 0.517 29.305 28.738 0.082 0.000 1.098 25 Q HN 0.020 nan 8.270 nan 0.000 0.386 26 V N 5.522 125.473 119.914 0.061 0.000 2.333 26 V HA 0.238 4.358 4.120 -0.000 0.000 0.274 26 V C -0.545 175.663 176.094 0.189 0.000 1.028 26 V CA -0.237 62.120 62.300 0.095 0.000 0.851 26 V CB 1.654 33.485 31.823 0.013 0.000 1.000 26 V HN 0.852 nan 8.190 nan 0.000 0.456 27 T N 7.812 122.538 114.554 0.287 0.000 2.753 27 T HA 0.383 4.732 4.350 -0.000 0.000 0.297 27 T C -0.397 174.596 174.700 0.488 0.000 0.981 27 T CA -0.081 62.242 62.100 0.372 0.000 0.956 27 T CB 0.464 69.601 68.868 0.448 0.000 0.936 27 T HN 0.458 nan 8.240 nan 0.000 0.463 28 F N 3.157 123.274 119.950 0.279 0.000 2.364 28 F HA 0.654 5.181 4.527 -0.000 0.000 0.316 28 F C 1.201 177.019 175.800 0.029 0.000 1.133 28 F CA 0.274 58.366 58.000 0.152 0.000 1.051 28 F CB -0.032 39.035 39.000 0.111 0.000 1.342 28 F HN 0.830 nan 8.300 nan 0.000 0.507 29 G N 2.352 110.176 108.800 -1.627 0.000 2.546 29 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.346 29 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.346 29 G C 0.707 175.376 174.900 -0.384 0.000 1.334 29 G CA 0.620 45.025 45.100 -1.160 0.000 0.925 29 G HN 0.801 nan 8.290 nan 0.000 0.537 30 Q N -0.983 118.691 119.800 -0.210 0.000 2.050 30 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 30 Q C 2.686 178.793 176.000 0.178 0.000 0.980 30 Q CA 2.913 58.725 55.803 0.014 0.000 0.840 30 Q CB -0.221 28.519 28.738 0.005 0.000 0.898 30 Q HN 1.080 nan 8.270 nan 0.000 0.424 31 A N -1.057 121.823 122.820 0.101 0.000 2.295 31 A HA 0.207 4.527 4.320 -0.000 0.000 0.193 31 A C 0.468 178.119 177.584 0.112 0.000 1.512 31 A CA -0.156 51.952 52.037 0.119 0.000 1.103 31 A CB 0.500 19.533 19.000 0.056 0.000 1.331 31 A HN 0.078 nan 8.150 nan 0.000 0.501 32 V N 0.679 120.658 119.914 0.108 0.000 2.715 32 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 32 V C 0.113 176.322 176.094 0.192 0.000 1.054 32 V CA -0.365 62.023 62.300 0.146 0.000 1.077 32 V CB 1.236 33.187 31.823 0.213 0.000 0.972 32 V HN 0.068 nan 8.190 nan 0.000 0.484 33 V N 5.407 125.395 119.914 0.124 0.000 2.448 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 33 V C 0.583 176.702 176.094 0.041 0.000 1.025 33 V CA -0.387 61.964 62.300 0.085 0.000 0.859 33 V CB 1.776 33.582 31.823 -0.027 0.000 0.988 33 V HN 0.854 nan 8.190 nan 0.000 0.431 34 M N 2.873 122.530 119.600 0.094 0.000 2.276 34 M HA 0.205 4.685 4.480 -0.000 0.000 0.262 34 M C 0.877 177.150 176.300 -0.045 0.000 1.098 34 M CA 1.254 56.582 55.300 0.047 0.000 1.167 34 M CB -0.073 32.590 32.600 0.105 0.000 1.337 34 M HN 0.465 nan 8.290 nan 0.000 0.446 35 K N 0.190 120.557 120.400 -0.056 0.000 2.281 35 K HA 0.270 4.590 4.320 -0.000 0.000 0.242 35 K C -0.120 176.442 176.600 -0.064 0.000 0.971 35 K CA -0.321 55.945 56.287 -0.035 0.000 0.834 35 K CB 1.342 33.848 32.500 0.010 0.000 1.181 35 K HN 0.347 nan 8.250 nan 0.000 0.435 36 H N 0.167 119.253 119.070 0.027 0.000 2.672 36 H HA 0.114 4.670 4.556 -0.000 0.000 0.277 36 H C 0.527 175.865 175.328 0.018 0.000 1.074 36 H CA 0.212 56.276 56.048 0.027 0.000 1.173 36 H CB 0.885 30.662 29.762 0.026 0.000 1.558 36 H HN 0.707 nan 8.280 nan 0.000 0.539 37 T N -2.251 112.376 114.554 0.121 0.000 2.964 37 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 37 T C 1.249 175.969 174.700 0.034 0.000 0.982 37 T CA 0.263 62.402 62.100 0.065 0.000 0.959 37 T CB -0.122 68.772 68.868 0.044 0.000 1.141 37 T HN 0.316 nan 8.240 nan 0.000 0.494 38 A N 2.302 125.132 122.820 0.016 0.000 2.552 38 A HA -0.008 4.312 4.320 -0.000 0.000 0.275 38 A C 0.579 178.166 177.584 0.005 0.000 0.917 38 A CA 0.236 52.269 52.037 -0.006 0.000 1.021 38 A CB -0.630 18.347 19.000 -0.038 0.000 0.774 38 A HN 0.682 nan 8.150 nan 0.000 0.426 39 R N 2.421 122.919 120.500 -0.002 0.000 2.435 39 R HA 0.133 4.473 4.340 -0.000 0.000 0.325 39 R C 0.565 176.885 176.300 0.032 0.000 1.149 39 R CA 0.510 56.617 56.100 0.012 0.000 0.995 39 R CB 0.033 30.329 30.300 -0.006 0.000 1.008 39 R HN 0.724 nan 8.270 nan 0.000 0.470 40 K N 2.695 123.138 120.400 0.072 0.000 2.413 40 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 40 K C -0.516 176.225 176.600 0.234 0.000 1.041 40 K CA -0.260 56.119 56.287 0.153 0.000 1.082 40 K CB 1.232 33.794 32.500 0.103 0.000 0.871 40 K HN 0.205 nan 8.250 nan 0.000 0.535 41 V N 2.329 122.336 119.914 0.154 0.000 2.333 41 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 41 V C -0.072 176.071 176.094 0.081 0.000 1.028 41 V CA -0.660 61.728 62.300 0.147 0.000 0.851 41 V CB 1.009 32.891 31.823 0.099 0.000 1.000 41 V HN 0.180 nan 8.190 nan 0.000 0.456 42 R N 3.130 123.643 120.500 0.022 0.000 2.856 42 R HA 0.616 4.956 4.340 -0.000 0.000 0.258 42 R C -0.503 175.745 176.300 -0.086 0.000 1.066 42 R CA -0.866 55.157 56.100 -0.128 0.000 1.045 42 R CB 1.699 31.751 30.300 -0.413 0.000 1.178 42 R HN 0.570 nan 8.270 nan 0.000 0.499 43 K N 1.570 121.929 120.400 -0.068 0.000 2.206 43 K HA 0.411 4.731 4.320 -0.000 0.000 0.264 43 K C -1.359 175.229 176.600 -0.020 0.000 0.967 43 K CA -0.565 55.712 56.287 -0.016 0.000 0.844 43 K CB 1.187 33.691 32.500 0.007 0.000 1.099 43 K HN 0.185 nan 8.250 nan 0.000 0.441 44 L N 4.065 125.315 121.223 0.045 0.000 2.386 44 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 44 L C -0.918 176.102 176.870 0.251 0.000 0.993 44 L CA -0.352 54.546 54.840 0.097 0.000 0.819 44 L CB 1.223 43.358 42.059 0.127 0.000 1.294 44 L HN 0.615 nan 8.230 nan 0.000 0.414 45 F N 5.481 125.427 119.950 -0.006 0.000 2.494 45 F HA -0.227 4.300 4.527 -0.000 0.000 0.419 45 F C 0.396 176.194 175.800 -0.004 0.000 1.145 45 F CA -0.024 57.972 58.000 -0.006 0.000 1.347 45 F CB -1.036 37.966 39.000 0.004 0.000 1.973 45 F HN 0.884 nan 8.300 nan 0.000 0.778 46 N N 1.700 120.527 118.700 0.212 0.000 2.650 46 N HA -0.191 4.549 4.740 -0.000 0.000 0.272 46 N C 1.099 176.599 175.510 -0.017 0.000 1.058 46 N CA 1.342 54.417 53.050 0.042 0.000 0.765 46 N CB -0.937 37.527 38.487 -0.039 0.000 0.902 46 N HN 1.534 nan 8.380 nan 0.000 0.551 47 G N 0.249 109.063 108.800 0.022 0.000 2.473 47 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.307 47 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.307 47 G C 1.005 175.897 174.900 -0.013 0.000 0.937 47 G CA 1.233 46.339 45.100 0.010 0.000 0.947 47 G HN 0.628 nan 8.290 nan 0.000 0.513 48 K N -1.299 119.086 120.400 -0.025 0.000 2.308 48 K HA 0.291 4.611 4.320 -0.000 0.000 0.197 48 K C 1.130 177.744 176.600 0.023 0.000 1.049 48 K CA 0.986 57.224 56.287 -0.081 0.000 0.991 48 K CB 0.512 32.819 32.500 -0.321 0.000 0.836 48 K HN 0.652 nan 8.250 nan 0.000 0.500 49 V N -0.715 119.263 119.914 0.107 0.000 2.823 49 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 49 V C -0.849 175.319 176.094 0.123 0.000 1.072 49 V CA -1.052 61.341 62.300 0.155 0.000 0.937 49 V CB 1.892 33.887 31.823 0.286 0.000 1.013 49 V HN -0.093 nan 8.190 nan 0.000 0.430 50 L N 3.993 125.280 121.223 0.107 0.000 2.322 50 L HA 0.941 5.281 4.340 -0.000 0.000 0.279 50 L C 0.166 177.101 176.870 0.109 0.000 1.036 50 L CA -0.513 54.380 54.840 0.087 0.000 0.807 50 L CB 1.798 43.896 42.059 0.065 0.000 1.226 50 L HN 1.059 nan 8.230 nan 0.000 0.433 51 A N 1.961 124.858 122.820 0.128 0.000 2.456 51 A HA 0.721 5.041 4.320 -0.000 0.000 0.288 51 A C -0.513 177.260 177.584 0.315 0.000 1.042 51 A CA -0.310 51.855 52.037 0.214 0.000 0.738 51 A CB 1.592 20.803 19.000 0.350 0.000 1.266 51 A HN 0.748 nan 8.150 nan 0.000 0.407 52 G N 0.734 109.688 108.800 0.257 0.000 2.452 52 G HA2 0.640 4.600 3.960 -0.000 0.000 0.324 52 G HA3 0.640 4.600 3.960 -0.000 0.000 0.324 52 G C -1.038 174.017 174.900 0.258 0.000 1.214 52 G CA -0.429 44.845 45.100 0.290 0.000 0.947 52 G HN 0.709 nan 8.290 nan 0.000 0.478 53 F N 1.458 121.419 119.950 0.019 0.000 2.611 53 F HA 0.729 5.256 4.527 -0.000 0.000 0.374 53 F C 0.923 176.702 175.800 -0.034 0.000 1.110 53 F CA -0.871 57.046 58.000 -0.139 0.000 1.090 53 F CB 2.219 40.985 39.000 -0.390 0.000 1.388 53 F HN 0.511 nan 8.300 nan 0.000 0.501 54 A N 0.140 122.288 122.820 -1.120 0.000 2.211 54 A HA 0.531 4.851 4.320 -0.000 0.000 0.208 54 A C 0.867 178.019 177.584 -0.721 0.000 1.250 54 A CA 0.674 52.262 52.037 -0.749 0.000 0.935 54 A CB -0.736 17.849 19.000 -0.692 0.000 0.982 54 A HN 0.852 nan 8.150 nan 0.000 0.490 55 G N -0.022 108.036 108.800 -1.237 0.000 3.134 55 G HA2 0.441 4.401 3.960 -0.000 0.000 0.158 55 G HA3 0.441 4.401 3.960 -0.000 0.000 0.158 55 G C 0.123 175.006 174.900 -0.030 0.000 1.334 55 G CA 0.512 45.301 45.100 -0.520 0.000 1.001 55 G HN 0.651 nan 8.290 nan 0.000 0.600 56 S N -0.124 115.677 115.700 0.168 0.000 2.562 56 S HA 0.325 4.795 4.470 -0.000 0.000 0.275 56 S C 1.371 176.065 174.600 0.157 0.000 1.281 56 S CA -0.044 58.222 58.200 0.110 0.000 1.045 56 S CB 1.651 64.917 63.200 0.110 0.000 0.962 56 S HN 1.220 nan 8.310 nan 0.000 0.503 57 V N -0.152 119.798 119.914 0.059 0.000 2.759 57 V HA 0.014 4.134 4.120 -0.000 0.000 0.256 57 V C 2.192 178.335 176.094 0.083 0.000 1.080 57 V CA 1.400 63.719 62.300 0.033 0.000 1.101 57 V CB -1.840 29.930 31.823 -0.089 0.000 0.698 57 V HN 0.959 nan 8.190 nan 0.000 0.477 58 A N 1.181 124.056 122.820 0.091 0.000 1.824 58 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 58 A C 2.048 179.702 177.584 0.116 0.000 1.209 58 A CA 2.006 54.121 52.037 0.130 0.000 0.614 58 A CB -1.115 17.943 19.000 0.097 0.000 0.852 58 A HN 0.519 nan 8.150 nan 0.000 0.447 59 D N 0.064 120.525 120.400 0.102 0.000 2.133 59 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 59 D C 2.228 178.450 176.300 -0.131 0.000 1.001 59 D CA 1.704 55.726 54.000 0.036 0.000 0.844 59 D CB -0.539 40.375 40.800 0.189 0.000 0.944 59 D HN 0.424 nan 8.370 nan 0.000 0.447 60 A N 1.526 124.369 122.820 0.040 0.000 1.836 60 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 60 A C 2.121 179.698 177.584 -0.011 0.000 1.214 60 A CA 1.342 53.354 52.037 -0.042 0.000 0.636 60 A CB -1.272 17.878 19.000 0.250 0.000 0.847 60 A HN 0.110 nan 8.150 nan 0.000 0.451 61 F N 0.596 120.608 119.950 0.104 0.000 2.037 61 F HA -0.264 4.263 4.527 -0.000 0.000 0.296 61 F C 2.853 178.689 175.800 0.060 0.000 1.132 61 F CA 2.047 60.166 58.000 0.199 0.000 1.211 61 F CB -1.427 37.634 39.000 0.102 0.000 0.951 61 F HN 0.310 nan 8.300 nan 0.000 0.503 62 T N 1.076 115.714 114.554 0.141 0.000 2.602 62 T HA -0.305 4.045 4.350 -0.000 0.000 0.264 62 T C 2.120 176.724 174.700 -0.160 0.000 1.085 62 T CA 2.166 64.244 62.100 -0.037 0.000 1.164 62 T CB -0.831 68.004 68.868 -0.055 0.000 0.860 62 T HN 0.138 nan 8.240 nan 0.000 0.442 63 L N -0.334 120.665 121.223 -0.372 0.000 1.970 63 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 63 L C 2.220 178.938 176.870 -0.253 0.000 1.071 63 L CA 1.645 56.154 54.840 -0.551 0.000 0.751 63 L CB -0.633 40.782 42.059 -1.074 0.000 0.889 63 L HN 0.199 nan 8.230 nan 0.000 0.432 64 F N 0.419 120.247 119.950 -0.202 0.000 2.127 64 F HA -0.351 4.176 4.527 -0.000 0.000 0.299 64 F C 2.512 178.304 175.800 -0.014 0.000 1.068 64 F CA 1.969 59.931 58.000 -0.063 0.000 1.263 64 F CB -0.743 38.272 39.000 0.026 0.000 1.016 64 F HN 0.332 nan 8.300 nan 0.000 0.491 65 E N -0.513 119.761 120.200 0.122 0.000 2.042 65 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 65 E C 2.087 178.676 176.600 -0.018 0.000 0.974 65 E CA 0.513 56.913 56.400 0.000 0.000 0.806 65 E CB -0.415 29.234 29.700 -0.085 0.000 0.769 65 E HN 0.342 nan 8.360 nan 0.000 0.451 66 K N 0.439 120.818 120.400 -0.034 0.000 2.228 66 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 66 K C 1.825 178.448 176.600 0.038 0.000 1.045 66 K CA 1.140 57.406 56.287 -0.035 0.000 0.931 66 K CB -0.212 32.241 32.500 -0.079 0.000 0.727 66 K HN 0.118 nan 8.250 nan 0.000 0.458 67 F N 1.183 121.081 119.950 -0.087 0.000 2.335 67 F HA -0.121 4.406 4.527 -0.000 0.000 0.296 67 F C 2.308 178.072 175.800 -0.059 0.000 1.091 67 F CA 0.648 58.619 58.000 -0.049 0.000 1.399 67 F CB 0.284 39.283 39.000 -0.002 0.000 1.067 67 F HN -0.027 nan 8.300 nan 0.000 0.520 68 E N 0.758 120.947 120.200 -0.018 0.000 1.998 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 68 E C 2.268 178.693 176.600 -0.292 0.000 0.994 68 E CA 1.608 57.883 56.400 -0.208 0.000 0.835 68 E CB -0.810 28.800 29.700 -0.150 0.000 0.786 68 E HN 0.249 nan 8.360 nan 0.000 0.467 69 A N 0.783 123.482 122.820 -0.201 0.000 1.971 69 A HA -0.381 3.939 4.320 -0.000 0.000 0.231 69 A C 1.963 179.426 177.584 -0.202 0.000 1.546 69 A CA 2.807 54.733 52.037 -0.185 0.000 0.716 69 A CB -0.890 18.035 19.000 -0.124 0.000 0.839 69 A HN 0.276 nan 8.150 nan 0.000 0.513 70 K N -1.296 118.996 120.400 -0.181 0.000 2.356 70 K HA 0.282 4.602 4.320 -0.000 0.000 0.195 70 K C 1.841 178.380 176.600 -0.103 0.000 1.037 70 K CA 0.330 56.564 56.287 -0.088 0.000 1.014 70 K CB -0.100 32.431 32.500 0.051 0.000 0.815 70 K HN 0.566 nan 8.250 nan 0.000 0.507 71 L N 1.320 122.329 121.223 -0.357 0.000 2.044 71 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 71 L C 2.087 178.785 176.870 -0.286 0.000 1.075 71 L CA 1.428 56.038 54.840 -0.384 0.000 0.747 71 L CB -0.126 41.551 42.059 -0.636 0.000 0.903 71 L HN 0.185 nan 8.230 nan 0.000 0.435 72 E N -0.061 119.859 120.200 -0.466 0.000 2.007 72 E HA -0.341 4.009 4.350 -0.000 0.000 0.203 72 E C 1.871 178.341 176.600 -0.215 0.000 1.020 72 E CA 1.577 57.788 56.400 -0.315 0.000 0.845 72 E CB -0.280 29.230 29.700 -0.316 0.000 0.779 72 E HN 0.345 nan 8.360 nan 0.000 0.466 73 E N -0.330 119.697 120.200 -0.288 0.000 2.396 73 E HA -0.237 4.113 4.350 -0.000 0.000 0.209 73 E C -0.245 175.906 176.600 -0.748 0.000 1.056 73 E CA 1.183 57.289 56.400 -0.490 0.000 0.851 73 E CB 0.011 29.384 29.700 -0.545 0.000 0.754 73 E HN 0.380 nan 8.360 nan 0.000 0.504 74 Y N -1.357 118.889 120.300 -0.091 0.000 2.779 74 Y HA 0.309 4.859 4.550 -0.000 0.000 0.271 74 Y C -0.054 175.842 175.900 -0.006 0.000 0.940 74 Y CA -1.119 56.954 58.100 -0.045 0.000 1.112 74 Y CB -0.354 38.082 38.460 -0.040 0.000 1.200 74 Y HN -0.181 nan 8.280 nan 0.000 0.643 75 N N 1.795 120.567 118.700 0.120 0.000 2.708 75 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 75 N C 1.269 176.887 175.510 0.180 0.000 1.017 75 N CA 1.920 55.064 53.050 0.157 0.000 0.742 75 N CB -0.918 37.626 38.487 0.095 0.000 0.943 75 N HN 1.088 nan 8.380 nan 0.000 0.539 76 G N -1.249 107.701 108.800 0.250 0.000 2.218 76 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 76 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 76 G C 0.036 175.010 174.900 0.122 0.000 0.994 76 G CA 0.101 45.320 45.100 0.198 0.000 0.637 76 G HN 0.522 nan 8.290 nan 0.000 0.505 77 N N 1.572 120.328 118.700 0.094 0.000 2.605 77 N HA 0.409 5.149 4.740 -0.000 0.000 0.258 77 N C 1.627 177.147 175.510 0.017 0.000 1.156 77 N CA -0.135 52.940 53.050 0.042 0.000 1.008 77 N CB 0.276 38.766 38.487 0.005 0.000 1.354 77 N HN 0.243 nan 8.380 nan 0.000 0.509 78 L N 3.696 124.961 121.223 0.071 0.000 1.978 78 L HA -0.342 3.998 4.340 -0.000 0.000 0.235 78 L C 2.136 179.065 176.870 0.099 0.000 1.094 78 L CA 1.967 56.889 54.840 0.138 0.000 0.814 78 L CB -0.417 41.753 42.059 0.185 0.000 0.911 78 L HN 0.531 nan 8.230 nan 0.000 0.442 79 K N -1.250 119.192 120.400 0.070 0.000 2.049 79 K HA -0.324 3.996 4.320 -0.000 0.000 0.219 79 K C 2.238 178.832 176.600 -0.009 0.000 1.056 79 K CA 2.317 58.629 56.287 0.042 0.000 0.946 79 K CB -0.437 32.074 32.500 0.018 0.000 0.723 79 K HN 0.268 nan 8.250 nan 0.000 0.453 80 R N -0.002 120.442 120.500 -0.092 0.000 2.094 80 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 80 R C 2.387 178.514 176.300 -0.289 0.000 1.137 80 R CA 1.742 57.690 56.100 -0.253 0.000 0.943 80 R CB -0.309 29.742 30.300 -0.416 0.000 0.850 80 R HN 0.321 nan 8.270 nan 0.000 0.433 81 A N 0.345 123.040 122.820 -0.209 0.000 1.929 81 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 81 A C 2.267 179.917 177.584 0.110 0.000 1.176 81 A CA 1.281 53.240 52.037 -0.130 0.000 0.628 81 A CB -0.621 18.223 19.000 -0.261 0.000 0.816 81 A HN 0.462 nan 8.150 nan 0.000 0.444 82 A N -0.246 122.741 122.820 0.279 0.000 1.863 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 82 A C 2.259 179.954 177.584 0.185 0.000 1.233 82 A CA 2.329 54.578 52.037 0.352 0.000 0.655 82 A CB -1.398 17.738 19.000 0.228 0.000 0.839 82 A HN 0.515 nan 8.150 nan 0.000 0.454 83 V N 0.370 120.333 119.914 0.080 0.000 2.219 83 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 83 V C 2.459 178.593 176.094 0.068 0.000 1.053 83 V CA 2.450 64.782 62.300 0.054 0.000 1.009 83 V CB -0.760 31.062 31.823 -0.001 0.000 0.636 83 V HN 0.638 nan 8.190 nan 0.000 0.445 84 E N -0.312 119.900 120.200 0.020 0.000 2.455 84 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 84 E C 1.884 178.546 176.600 0.105 0.000 1.045 84 E CA 1.007 57.438 56.400 0.051 0.000 0.872 84 E CB -0.226 29.501 29.700 0.045 0.000 0.792 84 E HN 0.536 nan 8.360 nan 0.000 0.542 85 L N 0.402 121.708 121.223 0.138 0.000 2.102 85 L HA 0.081 4.421 4.340 -0.000 0.000 0.202 85 L C 2.199 179.194 176.870 0.209 0.000 1.076 85 L CA 1.840 56.774 54.840 0.157 0.000 0.761 85 L CB -0.851 41.332 42.059 0.207 0.000 0.921 85 L HN -0.034 nan 8.230 nan 0.000 0.444 86 A N 0.449 123.403 122.820 0.224 0.000 1.859 86 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 86 A C 2.252 179.948 177.584 0.187 0.000 1.198 86 A CA 2.391 54.576 52.037 0.246 0.000 0.629 86 A CB -0.723 18.368 19.000 0.152 0.000 0.830 86 A HN 0.546 nan 8.150 nan 0.000 0.446 87 K N -0.713 119.762 120.400 0.125 0.000 2.052 87 K HA -0.275 4.045 4.320 -0.000 0.000 0.215 87 K C 2.045 178.715 176.600 0.117 0.000 1.053 87 K CA 1.991 58.334 56.287 0.093 0.000 0.934 87 K CB -0.318 32.225 32.500 0.071 0.000 0.717 87 K HN 0.705 nan 8.250 nan 0.000 0.450 88 E N -0.526 119.758 120.200 0.139 0.000 2.106 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 88 E C 1.786 178.507 176.600 0.203 0.000 0.984 88 E CA 0.723 57.202 56.400 0.131 0.000 0.806 88 E CB -0.019 29.738 29.700 0.095 0.000 0.750 88 E HN 0.352 nan 8.360 nan 0.000 0.458 89 W N 1.483 122.784 121.300 0.003 0.000 2.443 89 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 89 W C 2.147 178.663 176.519 -0.004 0.000 1.202 89 W CA 0.765 58.105 57.345 -0.009 0.000 1.312 89 W CB -0.425 29.024 29.460 -0.018 0.000 1.120 89 W HN -0.071 nan 8.180 nan 0.000 0.536 90 R N 0.700 121.287 120.500 0.146 0.000 2.105 90 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 90 R C 2.298 178.607 176.300 0.015 0.000 1.135 90 R CA 2.141 58.234 56.100 -0.011 0.000 0.967 90 R CB -0.662 29.635 30.300 -0.005 0.000 0.861 90 R HN 0.324 nan 8.270 nan 0.000 0.442 91 S N 0.102 115.839 115.700 0.062 0.000 2.371 91 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 91 S C 0.803 175.437 174.600 0.057 0.000 1.036 91 S CA 0.204 58.433 58.200 0.049 0.000 0.965 91 S CB -0.346 62.884 63.200 0.050 0.000 0.845 91 S HN 0.303 nan 8.310 nan 0.000 0.475 92 D N 2.151 122.605 120.400 0.091 0.000 2.533 92 D HA -0.033 4.607 4.640 -0.000 0.000 0.236 92 D C 0.904 177.249 176.300 0.074 0.000 1.137 92 D CA 0.279 54.331 54.000 0.087 0.000 0.867 92 D CB 0.778 41.649 40.800 0.119 0.000 1.170 92 D HN 0.423 nan 8.370 nan 0.000 0.474 93 K N 2.698 123.129 120.400 0.052 0.000 2.209 93 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 93 K C 1.338 177.964 176.600 0.044 0.000 1.048 93 K CA 0.789 57.099 56.287 0.037 0.000 0.940 93 K CB 0.241 32.759 32.500 0.030 0.000 0.729 93 K HN 0.348 nan 8.250 nan 0.000 0.451 94 V N 0.312 120.265 119.914 0.065 0.000 3.523 94 V HA 0.038 4.158 4.120 -0.000 0.000 0.255 94 V C 1.396 177.557 176.094 0.111 0.000 1.226 94 V CA 0.487 62.831 62.300 0.073 0.000 1.092 94 V CB 0.395 32.257 31.823 0.065 0.000 0.817 94 V HN 0.226 nan 8.190 nan 0.000 0.458 95 L N -0.892 120.427 121.223 0.160 0.000 2.609 95 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 95 L C 2.322 179.279 176.870 0.145 0.000 1.064 95 L CA 0.409 55.430 54.840 0.302 0.000 0.873 95 L CB -0.385 41.952 42.059 0.462 0.000 1.139 95 L HN 0.120 nan 8.230 nan 0.000 0.490 96 R N 1.312 121.837 120.500 0.042 0.000 2.105 96 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 96 R C 1.846 178.068 176.300 -0.129 0.000 1.135 96 R CA 1.420 57.452 56.100 -0.113 0.000 0.967 96 R CB 0.013 30.287 30.300 -0.044 0.000 0.861 96 R HN 0.215 nan 8.270 nan 0.000 0.442 97 K N 0.592 120.965 120.400 -0.043 0.000 2.283 97 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 97 K C 0.883 177.466 176.600 -0.029 0.000 1.048 97 K CA 0.245 56.512 56.287 -0.034 0.000 0.948 97 K CB -0.215 32.284 32.500 -0.001 0.000 0.742 97 K HN 0.261 nan 8.250 nan 0.000 0.458 98 L N 2.031 123.256 121.223 0.004 0.000 2.525 98 L HA -0.093 4.247 4.340 -0.000 0.000 0.278 98 L C 1.776 178.660 176.870 0.023 0.000 1.218 98 L CA 0.156 55.047 54.840 0.085 0.000 0.878 98 L CB 0.575 42.798 42.059 0.274 0.000 1.127 98 L HN 0.188 nan 8.230 nan 0.000 0.492 99 E N 2.898 123.135 120.200 0.062 0.000 2.016 99 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 99 E C 0.710 177.323 176.600 0.021 0.000 0.985 99 E CA 0.987 57.395 56.400 0.013 0.000 0.802 99 E CB 0.085 29.787 29.700 0.004 0.000 0.762 99 E HN 0.808 nan 8.360 nan 0.000 0.448 100 A N 0.702 123.573 122.820 0.086 0.000 2.346 100 A HA 0.319 4.639 4.320 -0.000 0.000 0.255 100 A C 0.353 178.086 177.584 0.248 0.000 1.113 100 A CA 0.151 52.224 52.037 0.061 0.000 0.798 100 A CB 0.367 19.257 19.000 -0.184 0.000 1.073 100 A HN 0.108 nan 8.150 nan 0.000 0.502 101 M N -1.052 118.682 119.600 0.222 0.000 2.826 101 M HA 0.600 5.080 4.480 -0.000 0.000 0.288 101 M C -0.798 175.796 176.300 0.490 0.000 1.141 101 M CA -0.329 55.193 55.300 0.369 0.000 0.816 101 M CB 1.515 34.209 32.600 0.156 0.000 1.704 101 M HN 0.500 nan 8.290 nan 0.000 0.497 102 L N 1.349 122.778 121.223 0.342 0.000 2.409 102 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 102 L C -1.723 175.176 176.870 0.048 0.000 0.980 102 L CA -0.523 54.422 54.840 0.175 0.000 0.826 102 L CB 1.508 43.540 42.059 -0.045 0.000 1.268 102 L HN 0.601 nan 8.230 nan 0.000 0.407 103 I N 5.366 125.956 120.570 0.034 0.000 2.321 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 103 I C -0.166 175.927 176.117 -0.040 0.000 0.998 103 I CA -0.735 60.561 61.300 -0.007 0.000 1.227 103 I CB 1.757 39.758 38.000 0.002 0.000 1.368 103 I HN 0.286 nan 8.210 nan 0.000 0.466 104 V N 6.360 126.221 119.914 -0.089 0.000 2.604 104 V HA 0.827 4.947 4.120 -0.000 0.000 0.305 104 V C -0.490 175.610 176.094 0.011 0.000 1.043 104 V CA -0.540 61.701 62.300 -0.099 0.000 0.888 104 V CB 1.773 33.360 31.823 -0.394 0.000 0.995 104 V HN 0.864 nan 8.190 nan 0.000 0.429 105 M N 3.757 123.396 119.600 0.064 0.000 2.569 105 M HA 0.678 5.158 4.480 -0.000 0.000 0.279 105 M C -1.278 175.086 176.300 0.106 0.000 1.253 105 M CA -0.672 54.672 55.300 0.072 0.000 0.867 105 M CB 2.383 35.003 32.600 0.032 0.000 1.727 105 M HN 0.892 nan 8.290 nan 0.000 0.467 106 N N -0.444 118.309 118.700 0.088 0.000 2.966 106 N HA 0.297 5.037 4.740 -0.000 0.000 0.314 106 N C 0.016 175.552 175.510 0.043 0.000 1.397 106 N CA -0.868 52.229 53.050 0.077 0.000 0.776 106 N CB 1.337 39.876 38.487 0.087 0.000 1.576 106 N HN 0.912 nan 8.380 nan 0.000 0.592 107 Q N -0.424 119.391 119.800 0.024 0.000 2.197 107 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 107 Q C 0.110 176.118 176.000 0.013 0.000 0.993 107 Q CA 2.203 58.011 55.803 0.009 0.000 0.883 107 Q CB -0.095 28.639 28.738 -0.007 0.000 0.916 107 Q HN 0.600 nan 8.270 nan 0.000 0.418 108 D N -1.263 119.150 120.400 0.021 0.000 2.566 108 D HA 0.049 4.689 4.640 -0.000 0.000 0.253 108 D C 0.880 177.195 176.300 0.025 0.000 0.992 108 D CA 1.091 55.103 54.000 0.020 0.000 0.940 108 D CB 0.612 41.425 40.800 0.022 0.000 1.095 108 D HN 0.223 nan 8.370 nan 0.000 0.480 109 T N -1.034 113.541 114.554 0.034 0.000 2.671 109 T HA 0.592 4.942 4.350 -0.000 0.000 0.300 109 T C -2.054 172.671 174.700 0.042 0.000 1.238 109 T CA -0.676 61.445 62.100 0.035 0.000 1.020 109 T CB 1.083 69.971 68.868 0.033 0.000 1.503 109 T HN -0.067 nan 8.240 nan 0.000 0.497 110 L N 2.103 123.347 121.223 0.035 0.000 2.588 110 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 110 L C -2.095 174.785 176.870 0.018 0.000 0.935 110 L CA -0.870 53.983 54.840 0.022 0.000 0.891 110 L CB 1.812 43.872 42.059 0.000 0.000 1.318 110 L HN 0.551 nan 8.230 nan 0.000 0.409 111 L N 4.559 125.791 121.223 0.015 0.000 2.455 111 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 111 L C -0.469 176.404 176.870 0.005 0.000 0.968 111 L CA -0.221 54.630 54.840 0.019 0.000 0.827 111 L CB 2.138 44.223 42.059 0.043 0.000 1.317 111 L HN 0.496 nan 8.230 nan 0.000 0.407 112 L N 3.353 124.586 121.223 0.017 0.000 2.334 112 L HA 0.789 5.129 4.340 -0.000 0.000 0.277 112 L C -1.016 175.888 176.870 0.057 0.000 1.075 112 L CA -0.502 54.356 54.840 0.029 0.000 0.804 112 L CB 1.590 43.664 42.059 0.024 0.000 1.174 112 L HN 0.410 nan 8.230 nan 0.000 0.438 113 V N 3.116 123.093 119.914 0.105 0.000 2.655 113 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 113 V C -0.455 175.855 176.094 0.360 0.000 1.082 113 V CA -0.576 61.838 62.300 0.190 0.000 0.899 113 V CB 1.946 33.878 31.823 0.182 0.000 1.014 113 V HN 0.839 nan 8.190 nan 0.000 0.429 114 S N 2.608 118.409 115.700 0.168 0.000 2.513 114 S HA 0.619 5.089 4.470 -0.000 0.000 0.299 114 S C 1.307 175.398 174.600 -0.849 0.000 1.087 114 S CA 0.101 58.186 58.200 -0.192 0.000 1.012 114 S CB 1.845 64.947 63.200 -0.164 0.000 1.044 114 S HN 1.279 nan 8.310 nan 0.000 0.485 115 G N 1.783 109.589 108.800 -1.656 0.000 2.626 115 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.224 115 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.224 115 G C 1.254 175.600 174.900 -0.923 0.000 1.095 115 G CA 1.673 45.560 45.100 -2.022 0.000 0.738 115 G HN 1.203 nan 8.290 nan 0.000 0.600 116 T N -3.687 110.559 114.554 -0.513 0.000 3.022 116 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 116 T C 1.668 176.268 174.700 -0.167 0.000 1.060 116 T CA 0.890 62.829 62.100 -0.270 0.000 1.013 116 T CB 0.289 69.041 68.868 -0.193 0.000 0.982 116 T HN 1.450 nan 8.240 nan 0.000 0.508 117 G N 0.933 109.639 108.800 -0.156 0.000 2.138 117 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.193 117 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.193 117 G C -0.301 174.589 174.900 -0.018 0.000 0.998 117 G CA -0.270 44.803 45.100 -0.046 0.000 0.668 117 G HN 0.545 nan 8.290 nan 0.000 0.516 118 E N -0.318 119.859 120.200 -0.039 0.000 2.373 118 E HA 0.555 4.905 4.350 -0.000 0.000 0.263 118 E C -0.010 176.607 176.600 0.027 0.000 1.073 118 E CA -0.087 56.307 56.400 -0.010 0.000 0.894 118 E CB 2.123 31.808 29.700 -0.025 0.000 1.008 118 E HN 0.334 nan 8.360 nan 0.000 0.420 119 V N 3.570 123.503 119.914 0.031 0.000 2.711 119 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 119 V C -0.254 175.860 176.094 0.032 0.000 1.097 119 V CA -0.584 61.743 62.300 0.045 0.000 0.906 119 V CB 1.582 33.440 31.823 0.058 0.000 1.015 119 V HN 0.476 nan 8.190 nan 0.000 0.427 120 I N 3.139 123.728 120.570 0.030 0.000 2.569 120 I HA 0.570 4.740 4.170 -0.000 0.000 0.296 120 I C -0.321 175.808 176.117 0.019 0.000 1.028 120 I CA -0.506 60.806 61.300 0.020 0.000 1.082 120 I CB 2.461 40.469 38.000 0.015 0.000 1.264 120 I HN 0.607 nan 8.210 nan 0.000 0.429 121 E N 6.595 126.804 120.200 0.016 0.000 2.216 121 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 121 E C -2.481 174.126 176.600 0.011 0.000 0.880 121 E CA -1.900 54.509 56.400 0.015 0.000 0.765 121 E CB 1.873 31.584 29.700 0.018 0.000 1.174 121 E HN 0.258 nan 8.360 nan 0.000 0.417 122 P HA 0.121 nan 4.420 nan 0.000 0.276 122 P C -0.278 177.028 177.300 0.010 0.000 1.243 122 P CA -0.238 62.866 63.100 0.006 0.000 0.768 122 P CB 1.037 32.734 31.700 -0.005 0.000 0.856 123 D N 1.706 122.114 120.400 0.013 0.000 2.144 123 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 123 D C 0.831 177.141 176.300 0.016 0.000 0.984 123 D CA 1.596 55.605 54.000 0.015 0.000 0.834 123 D CB -0.149 40.660 40.800 0.015 0.000 0.955 123 D HN 0.538 nan 8.370 nan 0.000 0.465 124 D N -1.736 118.674 120.400 0.017 0.000 2.462 124 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 124 D C 1.220 177.534 176.300 0.024 0.000 1.173 124 D CA 0.093 54.105 54.000 0.022 0.000 0.831 124 D CB 0.017 40.831 40.800 0.024 0.000 1.001 124 D HN 0.126 nan 8.370 nan 0.000 0.499 125 G N 0.505 109.313 108.800 0.014 0.000 2.147 125 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 125 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 125 G C -0.086 174.803 174.900 -0.018 0.000 1.005 125 G CA 0.266 45.371 45.100 0.009 0.000 0.713 125 G HN 0.461 nan 8.290 nan 0.000 0.515 126 I N -0.115 120.437 120.570 -0.030 0.000 2.499 126 I HA 0.614 4.784 4.170 -0.000 0.000 0.288 126 I C 0.099 176.148 176.117 -0.112 0.000 1.048 126 I CA -0.916 60.329 61.300 -0.091 0.000 1.062 126 I CB 1.905 39.926 38.000 0.036 0.000 1.238 126 I HN -0.029 nan 8.210 nan 0.000 0.426 127 L N 5.237 126.315 121.223 -0.242 0.000 2.354 127 L HA 0.963 5.303 4.340 -0.000 0.000 0.264 127 L C -0.593 176.147 176.870 -0.215 0.000 1.008 127 L CA -0.626 54.117 54.840 -0.162 0.000 0.819 127 L CB 2.297 44.285 42.059 -0.119 0.000 1.339 127 L HN 0.726 nan 8.230 nan 0.000 0.420 128 A N 2.897 125.687 122.820 -0.052 0.000 2.532 128 A HA 0.788 5.108 4.320 -0.000 0.000 0.296 128 A C -1.396 176.210 177.584 0.036 0.000 1.058 128 A CA -0.312 51.747 52.037 0.037 0.000 0.729 128 A CB 1.155 20.305 19.000 0.250 0.000 1.285 128 A HN 0.550 nan 8.150 nan 0.000 0.396 129 I N 1.205 121.796 120.570 0.035 0.000 3.108 129 I HA 0.796 4.966 4.170 -0.000 0.000 0.312 129 I C 0.949 177.061 176.117 -0.009 0.000 1.095 129 I CA 0.043 61.346 61.300 0.004 0.000 1.000 129 I CB 2.267 40.263 38.000 -0.008 0.000 1.229 129 I HN 1.499 nan 8.210 nan 0.000 0.454 130 G N 1.694 110.470 108.800 -0.041 0.000 2.584 130 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.229 130 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.229 130 G C 0.434 175.303 174.900 -0.052 0.000 1.320 130 G CA 0.049 45.117 45.100 -0.054 0.000 0.891 130 G HN 0.570 nan 8.290 nan 0.000 0.573 131 S N 0.114 115.796 115.700 -0.031 0.000 2.365 131 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 131 S C 2.387 176.925 174.600 -0.103 0.000 1.037 131 S CA 2.508 60.691 58.200 -0.029 0.000 1.060 131 S CB -0.719 62.510 63.200 0.048 0.000 0.974 131 S HN 1.896 nan 8.310 nan 0.000 0.427 132 G N 0.456 109.198 108.800 -0.097 0.000 3.181 132 G HA2 0.360 4.320 3.960 -0.000 0.000 0.219 132 G HA3 0.360 4.320 3.960 -0.000 0.000 0.219 132 G C 1.138 175.864 174.900 -0.290 0.000 1.182 132 G CA 0.459 45.423 45.100 -0.228 0.000 0.791 132 G HN 0.523 nan 8.290 nan 0.000 0.537 133 G N 2.492 111.182 108.800 -0.183 0.000 2.802 133 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.222 133 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.222 133 G C 1.736 176.593 174.900 -0.072 0.000 1.248 133 G CA 1.359 46.416 45.100 -0.072 0.000 0.787 133 G HN 0.484 nan 8.290 nan 0.000 0.643 134 N N 0.641 119.245 118.700 -0.160 0.000 2.060 134 N HA -0.223 4.517 4.740 -0.000 0.000 0.195 134 N C 2.020 177.562 175.510 0.054 0.000 1.028 134 N CA 2.186 55.196 53.050 -0.066 0.000 0.861 134 N CB -1.082 37.335 38.487 -0.117 0.000 1.029 134 N HN 0.702 nan 8.380 nan 0.000 0.428 135 Y N 1.390 121.705 120.300 0.026 0.000 2.053 135 Y HA -0.174 4.376 4.550 -0.000 0.000 0.277 135 Y C 2.854 178.744 175.900 -0.015 0.000 1.159 135 Y CA 0.807 58.908 58.100 0.002 0.000 1.125 135 Y CB -0.505 37.950 38.460 -0.008 0.000 0.969 135 Y HN 0.109 nan 8.280 nan 0.000 0.492 136 A N 0.266 123.135 122.820 0.083 0.000 1.978 136 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 136 A C 2.191 179.774 177.584 -0.002 0.000 1.170 136 A CA 1.534 53.544 52.037 -0.045 0.000 0.636 136 A CB -1.036 17.891 19.000 -0.121 0.000 0.810 136 A HN 0.538 nan 8.150 nan 0.000 0.448 137 L N -1.098 120.210 121.223 0.143 0.000 2.265 137 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 137 L C 2.502 179.456 176.870 0.140 0.000 1.117 137 L CA 1.506 56.470 54.840 0.208 0.000 0.782 137 L CB -0.144 42.003 42.059 0.147 0.000 0.914 137 L HN 0.361 nan 8.230 nan 0.000 0.441 138 A N -1.452 121.432 122.820 0.106 0.000 2.095 138 A HA 0.272 4.592 4.320 -0.000 0.000 0.212 138 A C 2.293 179.905 177.584 0.047 0.000 1.162 138 A CA 0.775 52.865 52.037 0.088 0.000 0.753 138 A CB -0.442 18.624 19.000 0.110 0.000 0.840 138 A HN 0.438 nan 8.150 nan 0.000 0.468 139 A N 0.113 122.938 122.820 0.008 0.000 1.854 139 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 139 A C 2.308 179.866 177.584 -0.043 0.000 1.192 139 A CA 1.658 53.667 52.037 -0.046 0.000 0.611 139 A CB -1.451 17.480 19.000 -0.114 0.000 0.832 139 A HN 0.639 nan 8.150 nan 0.000 0.442 140 G N 0.378 109.141 108.800 -0.061 0.000 2.838 140 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 140 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 140 G C 1.431 176.403 174.900 0.119 0.000 1.327 140 G CA 1.107 46.263 45.100 0.094 0.000 0.802 140 G HN 0.518 nan 8.290 nan 0.000 0.658 141 R N 0.873 121.460 120.500 0.145 0.000 2.343 141 R HA -0.232 4.108 4.340 -0.000 0.000 0.264 141 R C 2.506 178.851 176.300 0.075 0.000 1.212 141 R CA 1.419 57.575 56.100 0.093 0.000 1.037 141 R CB -0.849 29.505 30.300 0.090 0.000 0.874 141 R HN 0.416 nan 8.270 nan 0.000 0.489 142 A N 0.987 123.849 122.820 0.071 0.000 1.871 142 A HA 0.086 4.406 4.320 -0.000 0.000 0.211 142 A C 2.354 179.999 177.584 0.102 0.000 1.207 142 A CA 0.160 52.247 52.037 0.084 0.000 0.620 142 A CB -0.242 18.782 19.000 0.041 0.000 0.860 142 A HN 0.109 nan 8.150 nan 0.000 0.450 143 L N -0.210 121.041 121.223 0.047 0.000 1.994 143 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 143 L C 2.573 179.436 176.870 -0.012 0.000 1.071 143 L CA 2.053 56.912 54.840 0.031 0.000 0.745 143 L CB -0.598 41.460 42.059 -0.001 0.000 0.892 143 L HN 0.486 nan 8.230 nan 0.000 0.431 144 K N 1.116 121.475 120.400 -0.068 0.000 2.001 144 K HA -0.311 4.009 4.320 -0.000 0.000 0.223 144 K C 2.170 178.674 176.600 -0.160 0.000 1.055 144 K CA 2.242 58.409 56.287 -0.200 0.000 0.965 144 K CB -0.280 32.120 32.500 -0.168 0.000 0.730 144 K HN -0.007 nan 8.250 nan 0.000 0.449 145 K N -1.038 119.303 120.400 -0.099 0.000 2.127 145 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 145 K C 1.993 178.360 176.600 -0.387 0.000 1.050 145 K CA 2.200 58.380 56.287 -0.178 0.000 0.929 145 K CB -0.138 32.332 32.500 -0.051 0.000 0.715 145 K HN 0.478 nan 8.250 nan 0.000 0.457 146 H N -2.788 116.260 119.070 -0.037 0.000 2.545 146 H HA 0.234 4.790 4.556 -0.000 0.000 0.283 146 H C 0.053 175.370 175.328 -0.019 0.000 0.997 146 H CA 0.925 56.959 56.048 -0.022 0.000 1.269 146 H CB 0.971 30.723 29.762 -0.016 0.000 1.451 146 H HN 0.186 nan 8.280 nan 0.000 0.508 147 A N 0.823 123.672 122.820 0.048 0.000 3.129 147 A HA 0.430 4.750 4.320 -0.000 0.000 0.282 147 A C 1.651 179.237 177.584 0.004 0.000 0.948 147 A CA 0.268 52.325 52.037 0.033 0.000 1.027 147 A CB -0.265 18.764 19.000 0.047 0.000 1.123 147 A HN 0.325 nan 8.150 nan 0.000 0.485 148 G N 0.585 109.355 108.800 -0.050 0.000 2.545 148 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 148 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 148 G C 1.230 176.233 174.900 0.173 0.000 1.218 148 G CA 1.284 46.340 45.100 -0.074 0.000 0.787 148 G HN 0.510 nan 8.290 nan 0.000 0.571 149 E N 0.709 120.976 120.200 0.112 0.000 2.048 149 E HA -0.148 4.202 4.350 -0.000 0.000 0.202 149 E C 2.801 179.455 176.600 0.091 0.000 1.021 149 E CA 1.357 57.817 56.400 0.100 0.000 0.825 149 E CB -0.947 28.787 29.700 0.057 0.000 0.756 149 E HN 0.319 nan 8.360 nan 0.000 0.454 150 S N 0.386 116.127 115.700 0.068 0.000 2.419 150 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 150 S C 1.303 175.943 174.600 0.067 0.000 1.019 150 S CA 1.171 59.405 58.200 0.056 0.000 0.982 150 S CB -0.094 63.132 63.200 0.043 0.000 0.789 150 S HN 0.306 nan 8.310 nan 0.000 0.490 151 M N -1.117 118.540 119.600 0.096 0.000 2.745 151 M HA 0.619 5.099 4.480 -0.000 0.000 0.290 151 M C -0.125 176.285 176.300 0.184 0.000 1.262 151 M CA -0.949 54.415 55.300 0.107 0.000 0.795 151 M CB 1.681 34.325 32.600 0.074 0.000 1.758 151 M HN -0.041 nan 8.290 nan 0.000 0.461 152 S N 0.448 116.237 115.700 0.148 0.000 2.707 152 S HA 0.764 5.234 4.470 -0.000 0.000 0.276 152 S C 0.777 175.521 174.600 0.239 0.000 1.179 152 S CA -0.046 58.244 58.200 0.151 0.000 0.992 152 S CB 1.341 64.588 63.200 0.079 0.000 1.030 152 S HN 0.947 nan 8.310 nan 0.000 0.554 153 A N 2.246 125.172 122.820 0.176 0.000 2.125 153 A HA 0.019 4.339 4.320 -0.000 0.000 0.199 153 A C 2.321 179.993 177.584 0.147 0.000 1.193 153 A CA 2.304 54.445 52.037 0.174 0.000 0.747 153 A CB -2.047 17.007 19.000 0.091 0.000 0.853 153 A HN 1.606 nan 8.150 nan 0.000 0.513 154 S N 0.198 115.961 115.700 0.105 0.000 2.570 154 S HA -0.430 4.040 4.470 -0.000 0.000 0.328 154 S C 1.581 176.239 174.600 0.096 0.000 1.282 154 S CA 2.479 60.734 58.200 0.091 0.000 1.204 154 S CB -1.264 61.973 63.200 0.062 0.000 1.271 154 S HN 0.683 nan 8.310 nan 0.000 0.449 155 E N 0.899 121.151 120.200 0.087 0.000 2.051 155 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 155 E C 2.205 178.842 176.600 0.061 0.000 0.991 155 E CA 1.462 57.902 56.400 0.067 0.000 0.799 155 E CB -0.378 29.360 29.700 0.063 0.000 0.748 155 E HN 0.588 nan 8.360 nan 0.000 0.449 156 I N 1.104 121.729 120.570 0.091 0.000 2.286 156 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 156 I C 2.491 178.629 176.117 0.035 0.000 1.115 156 I CA 0.969 62.310 61.300 0.068 0.000 1.392 156 I CB -0.283 37.783 38.000 0.110 0.000 1.065 156 I HN 0.096 nan 8.210 nan 0.000 0.418 157 A N 0.925 123.829 122.820 0.141 0.000 1.898 157 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 157 A C 2.325 179.918 177.584 0.016 0.000 1.183 157 A CA 1.498 53.643 52.037 0.179 0.000 0.622 157 A CB -0.494 18.743 19.000 0.395 0.000 0.824 157 A HN 0.326 nan 8.150 nan 0.000 0.444 158 R N 0.550 121.077 120.500 0.045 0.000 2.112 158 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 158 R C 2.033 178.310 176.300 -0.038 0.000 1.137 158 R CA 2.440 58.550 56.100 0.018 0.000 0.944 158 R CB -0.822 29.494 30.300 0.026 0.000 0.857 158 R HN 0.369 nan 8.270 nan 0.000 0.435 159 A N 0.231 123.016 122.820 -0.059 0.000 1.930 159 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 159 A C 2.398 179.893 177.584 -0.148 0.000 1.175 159 A CA 1.480 53.471 52.037 -0.077 0.000 0.627 159 A CB -1.038 17.926 19.000 -0.059 0.000 0.815 159 A HN 0.584 nan 8.150 nan 0.000 0.443 160 A N 0.371 123.016 122.820 -0.292 0.000 1.848 160 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 160 A C 2.050 179.487 177.584 -0.245 0.000 1.220 160 A CA 1.858 53.617 52.037 -0.465 0.000 0.645 160 A CB -0.951 17.285 19.000 -1.274 0.000 0.842 160 A HN 0.399 nan 8.150 nan 0.000 0.451 161 L N -0.193 120.913 121.223 -0.195 0.000 2.034 161 L HA -0.288 4.052 4.340 -0.000 0.000 0.217 161 L C 2.539 179.386 176.870 -0.037 0.000 1.077 161 L CA 2.608 57.409 54.840 -0.065 0.000 0.769 161 L CB -1.742 40.307 42.059 -0.016 0.000 0.890 161 L HN 0.591 nan 8.230 nan 0.000 0.435 162 E N -1.059 119.114 120.200 -0.046 0.000 2.065 162 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 162 E C 1.927 178.512 176.600 -0.024 0.000 1.016 162 E CA 2.166 58.550 56.400 -0.027 0.000 0.818 162 E CB -0.127 29.554 29.700 -0.031 0.000 0.749 162 E HN 0.550 nan 8.360 nan 0.000 0.453 163 T N 0.979 115.510 114.554 -0.038 0.000 2.674 163 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 163 T C 1.985 176.689 174.700 0.005 0.000 1.039 163 T CA 1.259 63.342 62.100 -0.027 0.000 1.150 163 T CB -0.452 68.391 68.868 -0.043 0.000 0.864 163 T HN 0.311 nan 8.240 nan 0.000 0.427 164 A N 1.782 124.619 122.820 0.027 0.000 1.873 164 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 164 A C 2.627 180.258 177.584 0.079 0.000 1.269 164 A CA 2.348 54.444 52.037 0.099 0.000 0.671 164 A CB -1.635 17.407 19.000 0.070 0.000 0.842 164 A HN 0.556 nan 8.150 nan 0.000 0.460 165 G N -1.337 107.485 108.800 0.038 0.000 2.537 165 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 165 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 165 G C 1.330 176.232 174.900 0.003 0.000 1.111 165 G CA 1.258 46.372 45.100 0.024 0.000 0.748 165 G HN 0.762 nan 8.290 nan 0.000 0.564 166 E N -0.666 119.534 120.200 -0.001 0.000 2.251 166 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 166 E C 2.197 178.771 176.600 -0.043 0.000 0.964 166 E CA -0.066 56.320 56.400 -0.023 0.000 0.868 166 E CB 0.067 29.751 29.700 -0.027 0.000 0.828 166 E HN 0.491 nan 8.360 nan 0.000 0.481 167 I N 0.126 120.669 120.570 -0.045 0.000 3.081 167 I HA 0.044 4.214 4.170 -0.000 0.000 0.274 167 I C 0.850 176.931 176.117 -0.060 0.000 1.178 167 I CA -0.202 61.030 61.300 -0.113 0.000 1.460 167 I CB 0.814 38.651 38.000 -0.272 0.000 1.137 167 I HN 0.105 nan 8.210 nan 0.000 0.443 168 C N 2.205 121.536 119.300 0.051 0.000 2.285 168 C HA 0.276 4.736 4.460 -0.000 0.000 0.335 168 C C 2.056 177.015 174.990 -0.052 0.000 1.267 168 C CA -0.790 58.294 59.018 0.111 0.000 1.762 168 C CB 0.342 28.232 27.740 0.251 0.000 2.365 168 C HN 0.372 nan 8.230 nan 0.000 0.527 169 V N 3.617 123.401 119.914 -0.218 0.000 2.626 169 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 169 V C 1.242 177.069 176.094 -0.446 0.000 1.067 169 V CA 1.447 63.496 62.300 -0.417 0.000 1.081 169 V CB -1.230 30.189 31.823 -0.674 0.000 0.686 169 V HN 0.939 nan 8.190 nan 0.000 0.468 170 Y N 0.643 120.906 120.300 -0.062 0.000 2.461 170 Y HA 0.390 4.940 4.550 -0.000 0.000 0.277 170 Y C 0.901 176.780 175.900 -0.035 0.000 1.182 170 Y CA 0.017 58.057 58.100 -0.101 0.000 1.276 170 Y CB 0.357 38.678 38.460 -0.231 0.000 1.087 170 Y HN 0.202 nan 8.280 nan 0.000 0.519 171 T N 1.181 115.776 114.554 0.068 0.000 2.886 171 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 171 T C -0.849 173.874 174.700 0.038 0.000 1.012 171 T CA -0.999 61.136 62.100 0.060 0.000 0.982 171 T CB 1.414 70.318 68.868 0.060 0.000 1.018 171 T HN 0.356 nan 8.240 nan 0.000 0.451 172 N N 0.431 119.158 118.700 0.046 0.000 2.284 172 N HA 0.410 5.150 4.740 -0.000 0.000 0.289 172 N C 0.476 176.012 175.510 0.043 0.000 1.179 172 N CA -1.005 52.073 53.050 0.046 0.000 0.774 172 N CB 1.649 40.177 38.487 0.069 0.000 1.548 172 N HN 0.427 nan 8.380 nan 0.000 0.473 173 D N 0.193 120.615 120.400 0.036 0.000 2.158 173 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 173 D C -0.150 176.166 176.300 0.027 0.000 0.995 173 D CA 1.439 55.455 54.000 0.026 0.000 0.846 173 D CB -0.396 40.415 40.800 0.018 0.000 0.941 173 D HN 0.626 nan 8.370 nan 0.000 0.456 174 Q N 0.908 120.730 119.800 0.036 0.000 2.276 174 Q HA 0.271 4.611 4.340 -0.000 0.000 0.267 174 Q C 0.096 176.119 176.000 0.038 0.000 1.135 174 Q CA 0.275 56.099 55.803 0.034 0.000 0.910 174 Q CB 0.627 29.388 28.738 0.038 0.000 1.271 174 Q HN 0.410 nan 8.270 nan 0.000 0.417 175 I N 3.874 124.464 120.570 0.033 0.000 2.336 175 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 175 I C 0.183 176.324 176.117 0.041 0.000 0.991 175 I CA -0.762 60.561 61.300 0.039 0.000 1.227 175 I CB 1.096 39.116 38.000 0.034 0.000 1.366 175 I HN 0.405 nan 8.210 nan 0.000 0.466 176 I N 6.680 127.279 120.570 0.048 0.000 2.428 176 I HA 0.396 4.566 4.170 -0.000 0.000 0.296 176 I C -0.452 175.701 176.117 0.060 0.000 0.985 176 I CA -0.537 60.791 61.300 0.048 0.000 1.260 176 I CB 1.566 39.594 38.000 0.046 0.000 1.389 176 I HN 0.367 nan 8.210 nan 0.000 0.484 177 L N 5.467 126.723 121.223 0.054 0.000 2.385 177 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 177 L C -0.997 175.906 176.870 0.054 0.000 0.990 177 L CA -0.483 54.394 54.840 0.062 0.000 0.821 177 L CB 1.860 43.952 42.059 0.055 0.000 1.279 177 L HN 0.549 nan 8.230 nan 0.000 0.412 178 E N 3.591 123.828 120.200 0.061 0.000 2.356 178 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 178 E C -1.516 175.115 176.600 0.051 0.000 0.904 178 E CA -0.478 55.952 56.400 0.050 0.000 0.757 178 E CB 2.745 32.475 29.700 0.051 0.000 1.232 178 E HN 0.619 nan 8.360 nan 0.000 0.442 179 E N 1.767 121.992 120.200 0.040 0.000 2.413 179 E HA 0.558 4.907 4.350 -0.000 0.000 0.277 179 E C -0.658 175.958 176.600 0.027 0.000 0.958 179 E CA -0.781 55.641 56.400 0.037 0.000 0.779 179 E CB 1.335 31.057 29.700 0.036 0.000 1.278 179 E HN 0.195 nan 8.360 nan 0.000 0.456 180 L N 0.091 121.327 121.223 0.022 0.000 2.376 180 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 180 L C 0.227 177.100 176.870 0.005 0.000 1.035 180 L CA -1.070 53.777 54.840 0.012 0.000 0.800 180 L CB 0.522 42.587 42.059 0.010 0.000 1.290 180 L HN 0.468 nan 8.230 nan 0.000 0.462 181 E N 0.000 120.198 120.200 -0.004 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 181 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440