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 1gxd_1_D DATA FIRST_RESID 1 DATA SEQUENCE cScSPVHPQQ AFcNADVVIR AKAVSEKEVD SGNDIYGNPI KRIQYEIKQI DATA SEQUENCE KMFKGPEKDI EFIYTAPSSA VcGVSLDVGG KKEYLIAGKA EGDGKMHITL DATA SEQUENCE cDFIVPWDTL STTQKKSLNH RYQMGcEcKI TRcPMIPcYI SSPDEcLWMD DATA SEQUENCE WVTEKNINGH QAKFFAcIKR SDGScAWYRG AAPPKQEFLD IE 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.111 174.090 0.036 0.000 1.270 1 c CA 0.000 56.349 56.329 0.034 0.000 1.963 1 c CB 0.000 42.531 42.510 0.036 0.000 2.134 2 S N 3.606 119.327 115.700 0.035 0.000 4.120 2 S HA 0.211 4.681 4.470 -0.000 0.000 0.196 2 S C 0.313 174.937 174.600 0.040 0.000 1.447 2 S CA -0.132 58.090 58.200 0.036 0.000 0.939 2 S CB -0.755 62.464 63.200 0.031 0.000 1.496 2 S HN 0.769 nan 8.310 nan 0.000 0.460 3 c N 2.821 121.447 118.600 0.045 0.000 2.576 3 c HA 0.377 4.947 4.570 -0.000 0.000 0.401 3 c C 1.218 175.340 174.090 0.054 0.000 1.314 3 c CA -0.442 55.917 56.329 0.050 0.000 1.855 3 c CB -0.345 42.198 42.510 0.055 0.000 2.537 3 c HN 0.599 nan 8.230 nan 0.000 0.578 4 S N 4.067 119.799 115.700 0.054 0.000 2.646 4 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 4 S C -2.348 172.299 174.600 0.078 0.000 1.222 4 S CA -0.567 57.665 58.200 0.055 0.000 1.014 4 S CB 0.661 63.887 63.200 0.043 0.000 0.991 4 S HN 0.603 nan 8.310 nan 0.000 0.533 5 P HA 0.330 nan 4.420 nan 0.000 0.271 5 P C -1.322 176.074 177.300 0.161 0.000 1.220 5 P CA -0.322 62.882 63.100 0.174 0.000 0.768 5 P CB 0.292 32.105 31.700 0.190 0.000 0.848 6 V N 0.084 120.079 119.914 0.134 0.000 2.851 6 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 6 V C -0.363 175.632 176.094 -0.166 0.000 1.129 6 V CA -0.904 61.377 62.300 -0.032 0.000 0.932 6 V CB 1.729 33.549 31.823 -0.005 0.000 1.024 6 V HN 0.588 nan 8.190 nan 0.000 0.426 7 H N 5.182 123.908 119.070 -0.573 0.000 2.975 7 H HA 0.212 4.768 4.556 -0.000 0.000 0.303 7 H C -1.882 173.273 175.328 -0.288 0.000 1.023 7 H CA -1.097 54.574 56.048 -0.629 0.000 1.473 7 H CB 2.032 31.297 29.762 -0.827 0.000 1.498 7 H HN 0.429 nan 8.280 nan 0.000 0.549 8 P HA -0.255 nan 4.420 nan 0.000 0.220 8 P C 1.473 178.572 177.300 -0.335 0.000 1.155 8 P CA 1.733 64.622 63.100 -0.351 0.000 0.880 8 P CB 0.142 31.686 31.700 -0.260 0.000 0.790 9 Q N -0.724 119.206 119.800 0.216 0.000 2.245 9 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 9 Q C 2.308 178.330 176.000 0.037 0.000 0.955 9 Q CA 0.970 56.894 55.803 0.203 0.000 0.870 9 Q CB -0.217 28.681 28.738 0.266 0.000 0.945 9 Q HN 0.273 nan 8.270 nan 0.000 0.461 10 Q N -0.410 119.382 119.800 -0.013 0.000 2.079 10 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 10 Q C 1.802 177.785 176.000 -0.029 0.000 0.974 10 Q CA 1.424 57.185 55.803 -0.070 0.000 0.840 10 Q CB -0.075 28.588 28.738 -0.125 0.000 0.898 10 Q HN 0.449 nan 8.270 nan 0.000 0.430 11 A N 0.179 122.975 122.820 -0.040 0.000 1.874 11 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 11 A C 1.800 179.402 177.584 0.031 0.000 1.189 11 A CA 0.905 52.938 52.037 -0.006 0.000 0.615 11 A CB -0.977 18.026 19.000 0.006 0.000 0.830 11 A HN 0.611 nan 8.150 nan 0.000 0.443 12 F N 0.466 120.297 119.950 -0.199 0.000 2.225 12 F HA -0.266 4.261 4.527 -0.000 0.000 0.302 12 F C 2.181 177.928 175.800 -0.089 0.000 1.068 12 F CA 1.276 59.171 58.000 -0.175 0.000 1.327 12 F CB -0.679 38.041 39.000 -0.467 0.000 1.043 12 F HN 0.295 nan 8.300 nan 0.000 0.506 13 c N 0.341 119.098 118.600 0.262 0.000 2.492 13 c HA -0.034 4.536 4.570 -0.000 0.000 0.279 13 c C 2.389 176.509 174.090 0.050 0.000 1.335 13 c CA 0.839 57.277 56.329 0.181 0.000 1.734 13 c CB -1.235 41.344 42.510 0.114 0.000 2.027 13 c HN 0.454 nan 8.230 nan 0.000 0.496 14 N N 1.335 120.049 118.700 0.023 0.000 2.521 14 N HA 0.091 4.831 4.740 -0.000 0.000 0.188 14 N C 0.308 175.811 175.510 -0.013 0.000 1.146 14 N CA 0.278 53.330 53.050 0.002 0.000 0.893 14 N CB -0.067 38.422 38.487 0.003 0.000 0.975 14 N HN 0.487 nan 8.380 nan 0.000 0.451 15 A N 0.493 123.286 122.820 -0.046 0.000 2.366 15 A HA 0.130 4.450 4.320 -0.000 0.000 0.272 15 A C 0.867 178.410 177.584 -0.069 0.000 1.135 15 A CA -0.352 51.644 52.037 -0.070 0.000 0.804 15 A CB 0.541 19.455 19.000 -0.143 0.000 1.064 15 A HN 0.040 nan 8.150 nan 0.000 0.499 16 D N 0.160 120.540 120.400 -0.034 0.000 2.348 16 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 16 D C 0.390 176.668 176.300 -0.037 0.000 0.970 16 D CA 1.661 55.647 54.000 -0.022 0.000 0.889 16 D CB 0.079 40.881 40.800 0.004 0.000 0.912 16 D HN 0.483 nan 8.370 nan 0.000 0.524 17 V N -2.947 116.930 119.914 -0.063 0.000 3.225 17 V HA 0.534 4.654 4.120 -0.000 0.000 0.293 17 V C -0.829 175.193 176.094 -0.119 0.000 1.405 17 V CA -1.111 61.149 62.300 -0.067 0.000 1.038 17 V CB 2.706 34.518 31.823 -0.019 0.000 1.123 17 V HN -0.306 nan 8.190 nan 0.000 0.447 18 V N 2.905 122.763 119.914 -0.093 0.000 2.655 18 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 18 V C -0.538 175.654 176.094 0.163 0.000 1.082 18 V CA -0.139 62.102 62.300 -0.099 0.000 0.899 18 V CB 1.491 33.059 31.823 -0.424 0.000 1.014 18 V HN 1.101 nan 8.190 nan 0.000 0.429 19 I N 1.001 121.658 120.570 0.145 0.000 3.264 19 I HA 0.710 4.880 4.170 -0.000 0.000 0.315 19 I C -0.145 176.064 176.117 0.154 0.000 1.154 19 I CA -1.090 60.335 61.300 0.208 0.000 0.962 19 I CB 2.516 40.549 38.000 0.054 0.000 1.265 19 I HN 0.300 nan 8.210 nan 0.000 0.463 20 R N 1.854 122.385 120.500 0.053 0.000 3.335 20 R HA 0.564 4.904 4.340 -0.000 0.000 0.337 20 R C -0.203 176.011 176.300 -0.143 0.000 1.283 20 R CA -0.442 55.576 56.100 -0.137 0.000 1.246 20 R CB 0.875 30.976 30.300 -0.332 0.000 1.464 20 R HN 0.842 nan 8.270 nan 0.000 0.607 21 A N 1.916 124.698 122.820 -0.062 0.000 2.280 21 A HA 0.333 4.653 4.320 -0.000 0.000 0.268 21 A C 0.098 177.661 177.584 -0.035 0.000 1.111 21 A CA -0.232 51.772 52.037 -0.054 0.000 0.814 21 A CB 0.453 19.435 19.000 -0.030 0.000 1.093 21 A HN 0.418 nan 8.150 nan 0.000 0.498 22 K N 0.170 120.550 120.400 -0.033 0.000 2.687 22 K HA 0.609 4.929 4.320 -0.000 0.000 0.249 22 K C -0.698 175.893 176.600 -0.015 0.000 0.994 22 K CA -0.291 55.988 56.287 -0.013 0.000 0.913 22 K CB 1.349 33.820 32.500 -0.047 0.000 1.202 22 K HN 0.841 nan 8.250 nan 0.000 0.460 23 A N 2.873 125.682 122.820 -0.017 0.000 2.524 23 A HA 0.263 4.583 4.320 -0.000 0.000 0.250 23 A C 0.682 178.265 177.584 -0.002 0.000 1.078 23 A CA -0.254 51.755 52.037 -0.045 0.000 0.761 23 A CB 0.242 19.125 19.000 -0.194 0.000 1.012 23 A HN 0.616 nan 8.150 nan 0.000 0.500 24 V N 1.928 121.856 119.914 0.024 0.000 3.359 24 V HA 0.150 4.270 4.120 -0.000 0.000 0.245 24 V C 0.837 176.960 176.094 0.049 0.000 1.247 24 V CA 1.167 63.483 62.300 0.027 0.000 1.145 24 V CB 0.310 32.143 31.823 0.016 0.000 0.906 24 V HN 0.721 nan 8.190 nan 0.000 0.464 25 S N 0.038 115.786 115.700 0.079 0.000 2.541 25 S HA 0.602 5.072 4.470 -0.000 0.000 0.280 25 S C -1.009 173.666 174.600 0.125 0.000 1.112 25 S CA -0.494 57.757 58.200 0.085 0.000 0.925 25 S CB 2.719 65.963 63.200 0.073 0.000 1.067 25 S HN 0.424 nan 8.310 nan 0.000 0.479 26 E N 2.319 122.580 120.200 0.101 0.000 2.275 26 E HA 0.480 4.830 4.350 -0.000 0.000 0.270 26 E C -1.799 174.810 176.600 0.015 0.000 0.882 26 E CA -0.668 55.789 56.400 0.095 0.000 0.758 26 E CB 1.213 31.031 29.700 0.197 0.000 1.195 26 E HN 0.721 nan 8.360 nan 0.000 0.419 27 K N 2.579 122.950 120.400 -0.049 0.000 2.570 27 K HA 0.304 4.624 4.320 -0.000 0.000 0.256 27 K C -0.900 175.650 176.600 -0.082 0.000 0.939 27 K CA -0.873 55.384 56.287 -0.050 0.000 0.833 27 K CB 1.703 34.181 32.500 -0.037 0.000 1.318 27 K HN 0.364 nan 8.250 nan 0.000 0.433 28 E N 2.301 122.466 120.200 -0.057 0.000 2.376 28 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 28 E C -0.542 176.036 176.600 -0.036 0.000 1.009 28 E CA -0.557 55.812 56.400 -0.050 0.000 0.902 28 E CB 1.025 30.706 29.700 -0.031 0.000 0.972 28 E HN 0.484 nan 8.360 nan 0.000 0.439 29 V N 1.267 121.169 119.914 -0.020 0.000 3.078 29 V HA 0.426 4.546 4.120 -0.000 0.000 0.311 29 V C -0.827 175.266 176.094 -0.001 0.000 1.138 29 V CA -1.159 61.135 62.300 -0.010 0.000 1.007 29 V CB 2.049 33.868 31.823 -0.006 0.000 1.045 29 V HN 0.545 nan 8.190 nan 0.000 0.432 30 D N 1.856 122.247 120.400 -0.015 0.000 2.389 30 D HA 0.514 5.154 4.640 -0.000 0.000 0.247 30 D C 0.653 176.929 176.300 -0.039 0.000 1.128 30 D CA 0.911 54.896 54.000 -0.026 0.000 0.884 30 D CB 1.905 42.686 40.800 -0.031 0.000 1.194 30 D HN 0.778 nan 8.370 nan 0.000 0.441 31 S N 0.597 116.262 115.700 -0.058 0.000 2.830 31 S HA 0.432 4.902 4.470 -0.000 0.000 0.249 31 S C 0.448 174.988 174.600 -0.100 0.000 1.084 31 S CA 0.497 58.636 58.200 -0.102 0.000 0.852 31 S CB 0.391 63.499 63.200 -0.153 0.000 0.802 31 S HN 0.561 nan 8.310 nan 0.000 0.481 32 G N 0.926 109.678 108.800 -0.080 0.000 2.645 32 G HA2 0.515 4.475 3.960 -0.000 0.000 0.292 32 G HA3 0.515 4.475 3.960 -0.000 0.000 0.292 32 G C -2.193 172.671 174.900 -0.060 0.000 1.415 32 G CA -0.709 44.346 45.100 -0.075 0.000 0.785 32 G HN 0.254 nan 8.290 nan 0.000 0.483 33 N N 0.761 119.426 118.700 -0.059 0.000 2.238 33 N HA 0.573 5.313 4.740 -0.000 0.000 0.302 33 N C -1.883 173.605 175.510 -0.036 0.000 1.072 33 N CA -0.541 52.480 53.050 -0.049 0.000 0.792 33 N CB 2.560 41.006 38.487 -0.069 0.000 1.425 33 N HN 0.592 nan 8.380 nan 0.000 0.478 34 D N 0.624 121.015 120.400 -0.015 0.000 2.879 34 D HA 0.362 5.002 4.640 -0.000 0.000 0.236 34 D C 0.670 176.988 176.300 0.029 0.000 1.171 34 D CA -0.569 53.431 54.000 -0.001 0.000 0.868 34 D CB 1.453 42.249 40.800 -0.007 0.000 1.598 34 D HN 0.312 nan 8.370 nan 0.000 0.497 35 I N 1.849 122.445 120.570 0.043 0.000 6.379 35 I HA -0.317 3.853 4.170 -0.000 0.000 0.126 35 I C 0.382 176.598 176.117 0.166 0.000 1.821 35 I CA 0.467 61.812 61.300 0.076 0.000 2.063 35 I CB -1.715 36.313 38.000 0.046 0.000 3.472 35 I HN 0.833 nan 8.210 nan 0.000 0.177 36 Y N 0.160 120.451 120.300 -0.015 0.000 4.873 36 Y HA -0.353 4.197 4.550 -0.000 0.000 0.245 36 Y C 1.333 177.225 175.900 -0.014 0.000 0.978 36 Y CA 2.615 60.707 58.100 -0.014 0.000 1.955 36 Y CB -1.491 36.961 38.460 -0.012 0.000 1.450 36 Y HN 0.522 nan 8.280 nan 0.000 0.515 37 G N -1.018 107.944 108.800 0.271 0.000 3.601 37 G HA2 0.129 4.089 3.960 -0.000 0.000 0.192 37 G HA3 0.129 4.089 3.960 -0.000 0.000 0.192 37 G C -0.410 174.542 174.900 0.086 0.000 1.184 37 G CA 0.098 45.321 45.100 0.205 0.000 0.891 37 G HN 0.229 nan 8.290 nan 0.000 0.706 38 N N 2.608 121.345 118.700 0.061 0.000 2.609 38 N HA 0.414 5.154 4.740 -0.000 0.000 0.234 38 N C -2.927 172.589 175.510 0.010 0.000 1.001 38 N CA -1.120 51.948 53.050 0.029 0.000 0.926 38 N CB 2.081 40.583 38.487 0.025 0.000 1.130 38 N HN 0.102 nan 8.380 nan 0.000 0.510 39 P HA 0.212 nan 4.420 nan 0.000 0.274 39 P C -0.241 177.049 177.300 -0.016 0.000 1.237 39 P CA -0.534 62.557 63.100 -0.015 0.000 0.793 39 P CB 0.939 32.629 31.700 -0.018 0.000 0.977 40 I N 1.114 121.668 120.570 -0.027 0.000 2.362 40 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 40 I C -0.663 175.437 176.117 -0.028 0.000 0.994 40 I CA -0.879 60.405 61.300 -0.026 0.000 1.158 40 I CB 0.664 38.643 38.000 -0.035 0.000 1.315 40 I HN 0.123 nan 8.210 nan 0.000 0.451 41 K N 7.597 127.988 120.400 -0.016 0.000 2.206 41 K HA 0.606 4.926 4.320 -0.000 0.000 0.264 41 K C -0.642 175.958 176.600 -0.000 0.000 0.967 41 K CA -0.759 55.521 56.287 -0.011 0.000 0.844 41 K CB 1.726 34.221 32.500 -0.009 0.000 1.099 41 K HN 0.518 nan 8.250 nan 0.000 0.441 42 R N 2.328 122.837 120.500 0.015 0.000 2.778 42 R HA 0.464 4.804 4.340 -0.000 0.000 0.277 42 R C -0.067 176.255 176.300 0.036 0.000 0.977 42 R CA -1.042 55.087 56.100 0.047 0.000 0.950 42 R CB 1.320 31.678 30.300 0.097 0.000 1.165 42 R HN 0.420 nan 8.270 nan 0.000 0.474 43 I N 1.703 122.254 120.570 -0.030 0.000 2.662 43 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 43 I C 0.298 176.243 176.117 -0.287 0.000 1.046 43 I CA 0.154 61.356 61.300 -0.164 0.000 1.361 43 I CB 1.064 38.923 38.000 -0.235 0.000 1.429 43 I HN 0.499 nan 8.210 nan 0.000 0.558 44 Q N 4.856 124.395 119.800 -0.436 0.000 2.263 44 Q HA 0.326 4.666 4.340 -0.000 0.000 0.266 44 Q C -2.138 173.572 176.000 -0.484 0.000 1.002 44 Q CA -0.567 54.869 55.803 -0.611 0.000 0.790 44 Q CB 1.871 30.247 28.738 -0.605 0.000 1.272 44 Q HN 0.472 nan 8.270 nan 0.000 0.435 45 Y N 1.099 121.299 120.300 -0.168 0.000 2.342 45 Y HA 0.251 4.801 4.550 -0.000 0.000 0.334 45 Y C 0.327 176.239 175.900 0.019 0.000 1.067 45 Y CA -0.912 57.149 58.100 -0.065 0.000 1.128 45 Y CB 1.168 39.594 38.460 -0.057 0.000 1.200 45 Y HN 0.559 nan 8.280 nan 0.000 0.464 46 E N 4.580 124.914 120.200 0.224 0.000 1.932 46 E HA 0.251 4.601 4.350 -0.000 0.000 0.259 46 E C -0.578 176.071 176.600 0.082 0.000 1.099 46 E CA -0.449 56.085 56.400 0.223 0.000 0.970 46 E CB -0.264 29.561 29.700 0.208 0.000 1.143 46 E HN 0.649 nan 8.360 nan 0.000 0.441 47 I N 0.432 121.027 120.570 0.042 0.000 3.322 47 I HA 0.353 4.523 4.170 -0.000 0.000 0.296 47 I C -0.251 175.818 176.117 -0.081 0.000 1.101 47 I CA -0.384 60.907 61.300 -0.014 0.000 1.166 47 I CB 0.672 38.669 38.000 -0.005 0.000 1.475 47 I HN 0.147 nan 8.210 nan 0.000 0.665 48 K N 1.758 122.112 120.400 -0.076 0.000 2.637 48 K HA 0.242 4.562 4.320 -0.000 0.000 0.248 48 K C -1.139 175.403 176.600 -0.097 0.000 0.971 48 K CA -0.535 55.694 56.287 -0.097 0.000 0.858 48 K CB 1.085 33.536 32.500 -0.081 0.000 1.170 48 K HN 0.772 nan 8.250 nan 0.000 0.443 49 Q N 6.584 126.321 119.800 -0.105 0.000 2.324 49 Q HA 0.117 4.457 4.340 -0.000 0.000 0.257 49 Q C 0.572 176.499 176.000 -0.121 0.000 1.080 49 Q CA -0.169 55.571 55.803 -0.105 0.000 0.907 49 Q CB 0.453 29.134 28.738 -0.095 0.000 1.274 49 Q HN 0.856 nan 8.270 nan 0.000 0.434 50 I N 0.614 121.097 120.570 -0.144 0.000 2.585 50 I HA 0.174 4.344 4.170 -0.000 0.000 0.254 50 I C -0.066 175.938 176.117 -0.189 0.000 1.129 50 I CA 0.324 61.530 61.300 -0.156 0.000 1.455 50 I CB 0.201 38.099 38.000 -0.169 0.000 1.111 50 I HN 0.278 nan 8.210 nan 0.000 0.433 51 K N 1.883 122.142 120.400 -0.236 0.000 2.507 51 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 51 K C -1.000 175.374 176.600 -0.378 0.000 0.943 51 K CA -0.655 55.428 56.287 -0.341 0.000 0.808 51 K CB 2.673 34.909 32.500 -0.440 0.000 1.142 51 K HN 0.067 nan 8.250 nan 0.000 0.426 52 M N 2.432 121.811 119.600 -0.368 0.000 2.342 52 M HA 0.384 4.864 4.480 -0.000 0.000 0.332 52 M C -0.902 175.125 176.300 -0.455 0.000 1.166 52 M CA 0.487 55.633 55.300 -0.256 0.000 1.086 52 M CB 0.573 33.086 32.600 -0.144 0.000 1.541 52 M HN 0.663 nan 8.290 nan 0.000 0.462 53 F N 1.161 121.105 119.950 -0.010 0.000 2.537 53 F HA 0.373 4.900 4.527 -0.000 0.000 0.275 53 F C -0.114 175.691 175.800 0.008 0.000 0.947 53 F CA 0.061 58.085 58.000 0.040 0.000 1.238 53 F CB 0.318 39.368 39.000 0.083 0.000 1.071 53 F HN 0.555 nan 8.300 nan 0.000 0.749 54 K N -0.058 120.408 120.400 0.110 0.000 2.616 54 K HA 0.656 4.976 4.320 -0.000 0.000 0.255 54 K C -0.807 175.786 176.600 -0.012 0.000 0.995 54 K CA -0.559 55.744 56.287 0.027 0.000 0.860 54 K CB 1.768 34.273 32.500 0.008 0.000 1.264 54 K HN 0.277 nan 8.250 nan 0.000 0.451 55 G N 2.126 110.922 108.800 -0.006 0.000 2.350 55 G HA2 0.221 4.181 3.960 -0.000 0.000 0.305 55 G HA3 0.221 4.181 3.960 -0.000 0.000 0.305 55 G C -2.992 171.903 174.900 -0.007 0.000 1.479 55 G CA -1.038 44.057 45.100 -0.009 0.000 0.949 55 G HN 0.393 nan 8.290 nan 0.000 0.651 56 P HA -0.009 nan 4.420 nan 0.000 0.261 56 P C 0.563 177.856 177.300 -0.011 0.000 1.140 56 P CA 0.683 63.781 63.100 -0.004 0.000 0.757 56 P CB 0.406 32.107 31.700 0.002 0.000 0.735 57 E N 2.089 122.281 120.200 -0.012 0.000 2.445 57 E HA -0.145 4.205 4.350 -0.000 0.000 0.204 57 E C 0.247 176.834 176.600 -0.022 0.000 1.194 57 E CA 0.342 56.731 56.400 -0.018 0.000 0.950 57 E CB -0.265 29.426 29.700 -0.015 0.000 0.976 57 E HN 0.208 nan 8.360 nan 0.000 0.519 58 K N 1.236 121.624 120.400 -0.020 0.000 2.464 58 K HA 0.102 4.422 4.320 -0.000 0.000 0.252 58 K C -1.261 175.318 176.600 -0.034 0.000 1.000 58 K CA -0.805 55.468 56.287 -0.023 0.000 0.951 58 K CB 0.727 33.220 32.500 -0.011 0.000 1.183 58 K HN -0.100 nan 8.250 nan 0.000 0.445 59 D N 3.920 124.290 120.400 -0.051 0.000 2.793 59 D HA -0.139 4.501 4.640 -0.000 0.000 0.230 59 D C 0.272 176.523 176.300 -0.083 0.000 1.139 59 D CA 0.617 54.574 54.000 -0.071 0.000 0.838 59 D CB 0.244 40.992 40.800 -0.087 0.000 1.149 59 D HN 0.362 nan 8.370 nan 0.000 0.526 60 I N 2.745 123.273 120.570 -0.070 0.000 2.581 60 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 60 I C 1.674 177.697 176.117 -0.156 0.000 1.129 60 I CA 0.545 61.805 61.300 -0.068 0.000 1.397 60 I CB 0.245 38.233 38.000 -0.020 0.000 1.399 60 I HN 0.534 nan 8.210 nan 0.000 0.537 61 E N 5.246 125.271 120.200 -0.291 0.000 2.166 61 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 61 E C -0.377 175.764 176.600 -0.765 0.000 0.967 61 E CA 0.632 56.644 56.400 -0.647 0.000 0.840 61 E CB 0.455 29.532 29.700 -1.038 0.000 0.795 61 E HN 0.427 nan 8.360 nan 0.000 0.470 62 F N 0.169 120.117 119.950 -0.004 0.000 2.563 62 F HA 0.508 5.035 4.527 -0.000 0.000 0.316 62 F C -0.216 175.552 175.800 -0.055 0.000 1.076 62 F CA -0.929 57.023 58.000 -0.079 0.000 0.921 62 F CB 1.464 40.366 39.000 -0.162 0.000 1.209 62 F HN -0.203 nan 8.300 nan 0.000 0.462 63 I N 2.721 123.335 120.570 0.074 0.000 2.468 63 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 63 I C -1.228 174.846 176.117 -0.072 0.000 1.039 63 I CA -0.696 60.665 61.300 0.102 0.000 1.074 63 I CB 1.373 39.490 38.000 0.196 0.000 1.228 63 I HN 0.500 nan 8.210 nan 0.000 0.436 64 Y N 4.012 124.344 120.300 0.054 0.000 2.354 64 Y HA 0.614 5.164 4.550 -0.000 0.000 0.322 64 Y C 0.781 176.659 175.900 -0.037 0.000 1.253 64 Y CA -0.069 58.012 58.100 -0.031 0.000 1.272 64 Y CB 1.758 40.230 38.460 0.020 0.000 1.255 64 Y HN 0.467 nan 8.280 nan 0.000 0.500 65 T N -0.108 114.487 114.554 0.068 0.000 2.711 65 T HA 0.704 5.054 4.350 -0.000 0.000 0.302 65 T C -1.396 173.332 174.700 0.045 0.000 1.373 65 T CA -0.443 61.681 62.100 0.040 0.000 1.000 65 T CB 0.472 69.332 68.868 -0.014 0.000 1.483 65 T HN 0.825 nan 8.240 nan 0.000 0.499 66 A N 1.674 124.524 122.820 0.050 0.000 2.386 66 A HA 0.592 4.912 4.320 -0.000 0.000 0.248 66 A C -1.676 175.917 177.584 0.015 0.000 1.082 66 A CA -0.987 51.077 52.037 0.044 0.000 0.789 66 A CB -0.213 18.818 19.000 0.053 0.000 1.025 66 A HN 0.685 nan 8.150 nan 0.000 0.490 67 P HA -0.021 nan 4.420 nan 0.000 0.219 67 P C 0.447 177.752 177.300 0.009 0.000 1.150 67 P CA 1.570 64.672 63.100 0.004 0.000 0.814 67 P CB 0.165 31.868 31.700 0.005 0.000 0.787 68 S N -3.155 112.555 115.700 0.016 0.000 2.632 68 S HA 0.438 4.908 4.470 -0.000 0.000 0.289 68 S C 1.103 175.717 174.600 0.023 0.000 1.115 68 S CA -0.422 57.789 58.200 0.018 0.000 0.889 68 S CB 1.348 64.558 63.200 0.017 0.000 1.116 68 S HN -0.168 nan 8.310 nan 0.000 0.486 69 S N 1.738 117.452 115.700 0.024 0.000 2.365 69 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 69 S C 2.126 176.741 174.600 0.025 0.000 1.037 69 S CA 1.600 59.815 58.200 0.025 0.000 1.060 69 S CB -1.219 61.995 63.200 0.024 0.000 0.974 69 S HN 1.179 nan 8.310 nan 0.000 0.427 70 A N 1.066 123.900 122.820 0.023 0.000 2.259 70 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 70 A C 1.762 179.362 177.584 0.025 0.000 1.178 70 A CA 1.096 53.147 52.037 0.024 0.000 0.734 70 A CB -0.767 18.246 19.000 0.021 0.000 0.774 70 A HN 0.621 nan 8.150 nan 0.000 0.481 71 V N -5.540 114.390 119.914 0.026 0.000 3.331 71 V HA 0.253 4.373 4.120 -0.000 0.000 0.332 71 V C 0.576 176.692 176.094 0.036 0.000 1.341 71 V CA -0.188 62.130 62.300 0.029 0.000 1.218 71 V CB -1.891 29.948 31.823 0.027 0.000 1.152 71 V HN 0.675 nan 8.190 nan 0.000 0.445 72 c N 0.198 118.819 118.600 0.035 0.000 4.588 72 c HA -0.053 4.517 4.570 -0.000 0.000 0.295 72 c C 1.224 175.335 174.090 0.035 0.000 1.316 72 c CA 0.077 56.429 56.329 0.038 0.000 2.041 72 c CB -2.448 40.091 42.510 0.048 0.000 1.224 72 c HN 1.157 nan 8.230 nan 0.000 0.779 73 G N -0.041 108.778 108.800 0.031 0.000 2.356 73 G HA2 0.583 4.543 3.960 -0.000 0.000 0.322 73 G HA3 0.583 4.543 3.960 -0.000 0.000 0.322 73 G C -0.431 174.488 174.900 0.031 0.000 1.125 73 G CA -0.192 44.926 45.100 0.031 0.000 0.885 73 G HN 0.460 nan 8.290 nan 0.000 0.467 74 V N 1.479 121.417 119.914 0.040 0.000 2.509 74 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 74 V C 0.354 176.505 176.094 0.095 0.000 1.047 74 V CA -0.366 61.954 62.300 0.034 0.000 0.952 74 V CB 1.500 33.329 31.823 0.010 0.000 0.988 74 V HN 0.734 nan 8.190 nan 0.000 0.469 75 S N 5.763 121.468 115.700 0.010 0.000 2.475 75 S HA 0.780 5.250 4.470 -0.000 0.000 0.298 75 S C -0.567 173.917 174.600 -0.194 0.000 1.119 75 S CA -0.552 57.654 58.200 0.011 0.000 1.085 75 S CB 1.189 64.397 63.200 0.012 0.000 1.028 75 S HN 0.484 nan 8.310 nan 0.000 0.489 76 L N 1.340 122.389 121.223 -0.290 0.000 2.350 76 L HA 0.495 4.835 4.340 -0.000 0.000 0.260 76 L C -0.713 176.037 176.870 -0.199 0.000 1.015 76 L CA -0.934 53.593 54.840 -0.523 0.000 0.821 76 L CB 1.804 43.220 42.059 -1.071 0.000 1.370 76 L HN 0.518 nan 8.230 nan 0.000 0.416 77 D N 1.876 122.279 120.400 0.006 0.000 2.374 77 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 77 D C 0.001 176.314 176.300 0.021 0.000 1.229 77 D CA 0.040 54.082 54.000 0.070 0.000 0.895 77 D CB 1.486 42.372 40.800 0.144 0.000 1.046 77 D HN 0.047 nan 8.370 nan 0.000 0.498 78 V N 1.242 121.163 119.914 0.012 0.000 3.441 78 V HA 0.347 4.467 4.120 -0.000 0.000 0.300 78 V C 1.870 177.978 176.094 0.024 0.000 1.091 78 V CA 0.266 62.581 62.300 0.024 0.000 1.099 78 V CB 0.995 32.850 31.823 0.054 0.000 1.138 78 V HN 0.865 nan 8.190 nan 0.000 0.471 79 G N 0.247 109.062 108.800 0.024 0.000 2.353 79 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.258 79 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.258 79 G C 1.122 176.027 174.900 0.009 0.000 1.013 79 G CA 0.554 45.664 45.100 0.017 0.000 0.622 79 G HN 2.535 nan 8.290 nan 0.000 0.535 80 G N -0.851 107.953 108.800 0.007 0.000 2.309 80 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.183 80 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.183 80 G C 0.762 175.658 174.900 -0.007 0.000 1.063 80 G CA 1.039 46.137 45.100 -0.004 0.000 0.768 80 G HN 0.859 nan 8.290 nan 0.000 0.490 81 K N -0.501 119.899 120.400 0.001 0.000 2.137 81 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 81 K C 1.321 177.902 176.600 -0.032 0.000 1.052 81 K CA 0.853 57.138 56.287 -0.005 0.000 0.961 81 K CB 0.454 32.961 32.500 0.012 0.000 0.741 81 K HN 0.520 nan 8.250 nan 0.000 0.452 82 K N 0.113 120.483 120.400 -0.050 0.000 2.092 82 K HA 0.235 4.555 4.320 -0.000 0.000 0.252 82 K C -1.068 175.417 176.600 -0.192 0.000 0.988 82 K CA -0.695 55.494 56.287 -0.164 0.000 0.837 82 K CB 2.230 34.541 32.500 -0.313 0.000 1.493 82 K HN 0.061 nan 8.250 nan 0.000 0.449 83 E N 0.035 119.991 120.200 -0.406 0.000 2.375 83 E HA 0.394 4.744 4.350 -0.000 0.000 0.280 83 E C -1.728 174.596 176.600 -0.460 0.000 0.972 83 E CA -0.836 55.407 56.400 -0.262 0.000 0.782 83 E CB 1.210 30.824 29.700 -0.144 0.000 1.229 83 E HN 0.364 nan 8.360 nan 0.000 0.439 84 Y N 0.759 121.036 120.300 -0.037 0.000 2.512 84 Y HA 0.400 4.950 4.550 -0.000 0.000 0.348 84 Y C -0.665 175.226 175.900 -0.015 0.000 0.990 84 Y CA -1.264 56.827 58.100 -0.015 0.000 1.033 84 Y CB 1.852 40.268 38.460 -0.074 0.000 1.259 84 Y HN 0.558 nan 8.280 nan 0.000 0.461 85 L N 4.606 125.938 121.223 0.182 0.000 2.356 85 L HA 0.478 4.818 4.340 -0.000 0.000 0.282 85 L C -0.935 175.884 176.870 -0.084 0.000 1.132 85 L CA 0.127 55.021 54.840 0.090 0.000 0.923 85 L CB -1.089 41.085 42.059 0.192 0.000 1.278 85 L HN 0.476 nan 8.230 nan 0.000 0.436 86 I N 3.680 124.228 120.570 -0.037 0.000 2.797 86 I HA 0.775 4.945 4.170 -0.000 0.000 0.310 86 I C 0.245 176.323 176.117 -0.065 0.000 0.990 86 I CA -0.635 60.623 61.300 -0.070 0.000 1.228 86 I CB 1.542 39.517 38.000 -0.041 0.000 1.406 86 I HN 0.701 nan 8.210 nan 0.000 0.534 87 A N 2.591 125.383 122.820 -0.047 0.000 2.555 87 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 87 A C -0.567 177.012 177.584 -0.008 0.000 1.060 87 A CA 0.063 52.081 52.037 -0.032 0.000 0.710 87 A CB 1.490 20.483 19.000 -0.010 0.000 1.282 87 A HN 1.033 nan 8.150 nan 0.000 0.399 88 G N 0.775 109.564 108.800 -0.018 0.000 2.335 88 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 88 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 88 G C -1.529 173.381 174.900 0.018 0.000 1.261 88 G CA -0.909 44.191 45.100 -0.001 0.000 0.871 88 G HN 0.724 nan 8.290 nan 0.000 0.491 89 K N 0.399 120.835 120.400 0.059 0.000 2.350 89 K HA 0.546 4.866 4.320 -0.000 0.000 0.279 89 K C 0.139 176.796 176.600 0.095 0.000 1.027 89 K CA 0.178 56.517 56.287 0.086 0.000 0.969 89 K CB 1.557 34.141 32.500 0.140 0.000 0.954 89 K HN 0.732 nan 8.250 nan 0.000 0.474 90 A N 3.147 126.007 122.820 0.065 0.000 2.301 90 A HA 0.167 4.487 4.320 -0.000 0.000 0.298 90 A C -0.348 177.278 177.584 0.070 0.000 1.185 90 A CA -0.580 51.497 52.037 0.067 0.000 0.830 90 A CB 0.383 19.407 19.000 0.040 0.000 1.112 90 A HN 0.600 nan 8.150 nan 0.000 0.508 91 E N 1.921 122.176 120.200 0.091 0.000 2.267 91 E HA 0.462 4.812 4.350 -0.000 0.000 0.241 91 E C 0.723 177.355 176.600 0.053 0.000 0.950 91 E CA 0.725 57.159 56.400 0.057 0.000 0.776 91 E CB 0.531 30.262 29.700 0.051 0.000 1.207 91 E HN 1.349 nan 8.360 nan 0.000 0.436 92 G N 3.176 111.996 108.800 0.033 0.000 2.915 92 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.337 92 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.337 92 G C -0.507 174.426 174.900 0.056 0.000 1.477 92 G CA -0.670 44.450 45.100 0.033 0.000 0.916 92 G HN 0.536 nan 8.290 nan 0.000 0.550 93 D N 1.167 121.596 120.400 0.048 0.000 2.383 93 D HA 0.369 5.009 4.640 -0.000 0.000 0.275 93 D C 1.487 177.837 176.300 0.083 0.000 1.344 93 D CA 1.740 55.771 54.000 0.051 0.000 0.984 93 D CB -0.177 40.646 40.800 0.038 0.000 1.104 93 D HN 2.057 nan 8.370 nan 0.000 0.524 94 G N 2.217 111.063 108.800 0.077 0.000 2.176 94 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 94 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 94 G C 0.215 175.218 174.900 0.173 0.000 0.986 94 G CA -0.017 45.134 45.100 0.085 0.000 0.643 94 G HN 0.528 nan 8.290 nan 0.000 0.522 95 K N -0.257 120.272 120.400 0.214 0.000 2.400 95 K HA 0.871 5.191 4.320 -0.000 0.000 0.246 95 K C 0.049 176.789 176.600 0.235 0.000 0.995 95 K CA -0.735 55.748 56.287 0.327 0.000 0.840 95 K CB 2.014 34.780 32.500 0.444 0.000 1.293 95 K HN 0.518 nan 8.250 nan 0.000 0.445 96 M N -0.426 119.350 119.600 0.294 0.000 2.520 96 M HA 0.407 4.887 4.480 -0.000 0.000 0.280 96 M C -1.610 174.859 176.300 0.283 0.000 1.232 96 M CA -0.830 54.600 55.300 0.216 0.000 0.892 96 M CB 2.437 35.115 32.600 0.131 0.000 1.728 96 M HN 0.660 nan 8.290 nan 0.000 0.475 97 H N 4.235 123.379 119.070 0.122 0.000 2.489 97 H HA 0.779 5.335 4.556 -0.000 0.000 0.343 97 H C -1.861 173.515 175.328 0.080 0.000 1.086 97 H CA -0.671 55.443 56.048 0.110 0.000 1.198 97 H CB 1.557 31.353 29.762 0.057 0.000 1.490 97 H HN 0.961 nan 8.280 nan 0.000 0.504 98 I N 2.291 122.535 120.570 -0.544 0.000 2.689 98 I HA 0.584 4.754 4.170 -0.000 0.000 0.299 98 I C -0.659 175.190 176.117 -0.447 0.000 1.059 98 I CA -0.740 60.293 61.300 -0.445 0.000 1.055 98 I CB 2.568 40.484 38.000 -0.141 0.000 1.243 98 I HN 0.616 nan 8.210 nan 0.000 0.425 99 T N 1.578 115.973 114.554 -0.264 0.000 2.858 99 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 99 T C 0.498 175.175 174.700 -0.039 0.000 1.052 99 T CA -0.714 61.324 62.100 -0.105 0.000 1.009 99 T CB 1.694 70.546 68.868 -0.027 0.000 1.241 99 T HN 0.647 nan 8.240 nan 0.000 0.542 100 L N 0.611 121.833 121.223 -0.001 0.000 2.109 100 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 100 L C 2.586 179.478 176.870 0.036 0.000 1.086 100 L CA 1.563 56.413 54.840 0.015 0.000 0.760 100 L CB -0.706 41.369 42.059 0.026 0.000 0.910 100 L HN 0.953 nan 8.230 nan 0.000 0.437 101 c N -0.334 118.292 118.600 0.043 0.000 2.443 101 c HA -0.059 4.511 4.570 -0.000 0.000 0.290 101 c C 0.565 174.700 174.090 0.075 0.000 1.476 101 c CA -0.926 55.440 56.329 0.061 0.000 1.772 101 c CB -1.928 40.616 42.510 0.056 0.000 1.714 101 c HN 0.401 nan 8.230 nan 0.000 0.562 102 D N 0.790 121.225 120.400 0.059 0.000 2.350 102 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 102 D C 0.068 176.458 176.300 0.150 0.000 1.119 102 D CA -0.539 53.509 54.000 0.080 0.000 0.886 102 D CB 0.139 40.950 40.800 0.019 0.000 1.195 102 D HN 0.154 nan 8.370 nan 0.000 0.437 103 F N 2.911 122.864 119.950 0.004 0.000 2.315 103 F HA -0.019 4.508 4.527 -0.000 0.000 0.315 103 F C -0.275 175.537 175.800 0.021 0.000 1.173 103 F CA -0.282 57.729 58.000 0.017 0.000 0.873 103 F CB -0.847 38.161 39.000 0.014 0.000 0.994 103 F HN 0.189 nan 8.300 nan 0.000 0.562 104 I N 6.664 127.237 120.570 0.006 0.000 2.321 104 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 104 I C -0.768 175.273 176.117 -0.127 0.000 0.998 104 I CA -0.931 60.307 61.300 -0.103 0.000 1.227 104 I CB 1.392 39.377 38.000 -0.024 0.000 1.368 104 I HN 0.289 nan 8.210 nan 0.000 0.466 105 V N 4.109 123.923 119.914 -0.167 0.000 2.823 105 V HA 0.475 4.595 4.120 -0.000 0.000 0.296 105 V C -2.969 173.141 176.094 0.027 0.000 1.250 105 V CA -1.973 60.271 62.300 -0.092 0.000 0.939 105 V CB 1.512 33.195 31.823 -0.235 0.000 1.062 105 V HN 0.390 nan 8.190 nan 0.000 0.433 106 P HA 0.068 nan 4.420 nan 0.000 0.270 106 P C 0.403 177.716 177.300 0.021 0.000 1.223 106 P CA 0.024 63.090 63.100 -0.056 0.000 0.785 106 P CB 0.658 32.287 31.700 -0.119 0.000 0.923 107 W N 1.532 122.721 121.300 -0.184 0.000 2.408 107 W HA -0.092 4.567 4.660 0.000 0.000 0.311 107 W C -0.153 176.316 176.519 -0.083 0.000 1.190 107 W CA 0.926 58.208 57.345 -0.106 0.000 1.321 107 W CB 0.053 29.462 29.460 -0.085 0.000 1.143 107 W HN 0.354 nan 8.180 nan 0.000 0.501 108 D N 0.608 121.017 120.400 0.015 0.000 2.400 108 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 108 D C 0.929 177.167 176.300 -0.104 0.000 1.157 108 D CA 2.349 56.307 54.000 -0.069 0.000 0.889 108 D CB 0.574 41.354 40.800 -0.033 0.000 1.199 108 D HN 0.221 nan 8.370 nan 0.000 0.436 109 T N -1.645 112.845 114.554 -0.106 0.000 4.385 109 T HA -0.184 4.166 4.350 -0.000 0.000 0.330 109 T C -0.201 174.426 174.700 -0.121 0.000 0.771 109 T CA 0.358 62.406 62.100 -0.086 0.000 1.973 109 T CB -2.131 66.707 68.868 -0.050 0.000 1.908 109 T HN 0.365 nan 8.240 nan 0.000 0.933 110 L N 0.774 121.876 121.223 -0.202 0.000 2.333 110 L HA 0.818 5.158 4.340 -0.000 0.000 0.263 110 L C 0.613 177.348 176.870 -0.225 0.000 1.014 110 L CA -0.646 54.044 54.840 -0.250 0.000 0.820 110 L CB 2.328 44.107 42.059 -0.465 0.000 1.352 110 L HN 0.651 nan 8.230 nan 0.000 0.421 111 S N -1.453 114.125 115.700 -0.204 0.000 2.621 111 S HA 0.316 4.786 4.470 -0.000 0.000 0.302 111 S C 0.610 175.082 174.600 -0.215 0.000 1.093 111 S CA -0.518 57.568 58.200 -0.189 0.000 1.017 111 S CB 1.707 64.796 63.200 -0.185 0.000 1.077 111 S HN 0.625 nan 8.310 nan 0.000 0.517 112 T N 1.335 115.782 114.554 -0.178 0.000 2.897 112 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 112 T C 1.449 176.039 174.700 -0.182 0.000 1.084 112 T CA 1.920 63.933 62.100 -0.144 0.000 1.123 112 T CB -0.671 68.143 68.868 -0.090 0.000 0.865 112 T HN 0.769 nan 8.240 nan 0.000 0.496 113 T N 1.755 116.118 114.554 -0.317 0.000 3.118 113 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 113 T C 1.763 176.301 174.700 -0.269 0.000 1.139 113 T CA 0.751 62.586 62.100 -0.442 0.000 1.085 113 T CB -0.039 68.191 68.868 -1.065 0.000 0.934 113 T HN 0.587 nan 8.240 nan 0.000 0.518 114 Q N 0.075 119.780 119.800 -0.159 0.000 2.459 114 Q HA 0.156 4.496 4.340 -0.000 0.000 0.260 114 Q C 1.867 177.864 176.000 -0.004 0.000 0.828 114 Q CA -0.081 55.732 55.803 0.016 0.000 0.987 114 Q CB 0.173 28.924 28.738 0.023 0.000 1.216 114 Q HN 0.400 nan 8.270 nan 0.000 0.558 115 K N 0.451 120.762 120.400 -0.149 0.000 2.525 115 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 115 K C 1.598 178.228 176.600 0.049 0.000 1.029 115 K CA 0.659 56.827 56.287 -0.198 0.000 1.029 115 K CB 0.315 32.531 32.500 -0.474 0.000 0.814 115 K HN -0.147 nan 8.250 nan 0.000 0.503 116 K N 0.496 120.926 120.400 0.050 0.000 2.436 116 K HA 0.119 4.439 4.320 -0.000 0.000 0.198 116 K C 0.988 177.661 176.600 0.122 0.000 1.174 116 K CA 0.292 56.638 56.287 0.099 0.000 0.951 116 K CB 0.813 33.333 32.500 0.034 0.000 1.040 116 K HN 0.048 nan 8.250 nan 0.000 0.536 117 S N 1.292 117.043 115.700 0.085 0.000 2.743 117 S HA 0.191 4.661 4.470 -0.000 0.000 0.230 117 S C 1.282 176.037 174.600 0.258 0.000 0.950 117 S CA -0.110 58.114 58.200 0.040 0.000 0.976 117 S CB -0.251 62.805 63.200 -0.240 0.000 0.779 117 S HN 0.182 nan 8.310 nan 0.000 0.487 118 L N 0.106 121.523 121.223 0.323 0.000 2.357 118 L HA 0.179 4.519 4.340 -0.000 0.000 0.211 118 L C 2.250 179.437 176.870 0.529 0.000 1.075 118 L CA 0.037 55.076 54.840 0.332 0.000 0.830 118 L CB -0.482 41.672 42.059 0.159 0.000 0.996 118 L HN 0.213 nan 8.230 nan 0.000 0.467 119 N N 0.165 119.153 118.700 0.479 0.000 1.997 119 N HA -0.255 4.485 4.740 -0.000 0.000 0.198 119 N C 1.606 177.317 175.510 0.335 0.000 1.070 119 N CA 1.885 55.176 53.050 0.403 0.000 0.864 119 N CB -0.331 38.330 38.487 0.289 0.000 1.066 119 N HN 0.363 nan 8.380 nan 0.000 0.425 120 H N 0.159 119.330 119.070 0.169 0.000 3.091 120 H HA 0.287 4.843 4.556 -0.000 0.000 0.249 120 H C 1.506 176.871 175.328 0.061 0.000 0.985 120 H CA -0.083 56.032 56.048 0.111 0.000 1.177 120 H CB 0.847 30.649 29.762 0.066 0.000 1.456 120 H HN 0.101 nan 8.280 nan 0.000 0.467 121 R N -0.578 120.027 120.500 0.175 0.000 2.189 121 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 121 R C 1.311 177.542 176.300 -0.115 0.000 1.092 121 R CA 1.024 57.135 56.100 0.020 0.000 0.989 121 R CB 0.047 30.323 30.300 -0.040 0.000 0.876 121 R HN 0.238 nan 8.270 nan 0.000 0.457 122 Y N 0.636 120.839 120.300 -0.162 0.000 2.301 122 Y HA -0.114 4.436 4.550 -0.000 0.000 0.295 122 Y C 2.647 178.433 175.900 -0.189 0.000 1.119 122 Y CA 1.184 59.074 58.100 -0.350 0.000 1.162 122 Y CB -0.030 37.832 38.460 -0.998 0.000 1.046 122 Y HN -0.026 nan 8.280 nan 0.000 0.538 123 Q N 0.329 120.199 119.800 0.115 0.000 2.061 123 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 123 Q C 2.110 178.106 176.000 -0.007 0.000 0.984 123 Q CA 2.338 58.197 55.803 0.094 0.000 0.846 123 Q CB -0.475 28.278 28.738 0.024 0.000 0.902 123 Q HN 0.462 nan 8.270 nan 0.000 0.421 124 M N -0.469 119.102 119.600 -0.049 0.000 2.146 124 M HA -0.234 4.246 4.480 -0.000 0.000 0.251 124 M C 1.457 177.711 176.300 -0.078 0.000 1.083 124 M CA 1.775 57.040 55.300 -0.059 0.000 1.076 124 M CB -0.745 31.821 32.600 -0.057 0.000 1.332 124 M HN 0.503 nan 8.290 nan 0.000 0.400 125 G N -1.998 106.750 108.800 -0.086 0.000 3.424 125 G HA2 0.131 4.091 3.960 -0.000 0.000 0.263 125 G HA3 0.131 4.091 3.960 -0.000 0.000 0.263 125 G C 0.888 175.741 174.900 -0.078 0.000 1.310 125 G CA -0.312 44.721 45.100 -0.112 0.000 1.089 125 G HN 0.436 nan 8.290 nan 0.000 0.534 126 c N -0.483 118.090 118.600 -0.045 0.000 2.668 126 c HA 0.088 4.658 4.570 -0.000 0.000 0.283 126 c C 2.549 176.612 174.090 -0.045 0.000 1.317 126 c CA 0.523 56.837 56.329 -0.025 0.000 1.696 126 c CB -0.249 42.263 42.510 0.004 0.000 2.138 126 c HN 0.644 nan 8.230 nan 0.000 0.520 127 E N -0.253 119.919 120.200 -0.048 0.000 2.113 127 E HA -0.290 4.060 4.350 -0.000 0.000 0.210 127 E C 1.116 177.676 176.600 -0.067 0.000 1.040 127 E CA 1.144 57.514 56.400 -0.050 0.000 0.847 127 E CB -0.350 29.319 29.700 -0.052 0.000 0.755 127 E HN 0.612 nan 8.360 nan 0.000 0.459 128 c N 1.157 119.703 118.600 -0.091 0.000 2.674 128 c HA -0.052 4.518 4.570 -0.000 0.000 0.405 128 c C 0.246 174.265 174.090 -0.119 0.000 1.285 128 c CA 0.415 56.669 56.329 -0.125 0.000 1.845 128 c CB -0.424 41.983 42.510 -0.172 0.000 2.689 128 c HN 0.205 nan 8.230 nan 0.000 0.643 129 K N 5.231 125.555 120.400 -0.126 0.000 2.656 129 K HA 0.408 4.728 4.320 -0.000 0.000 0.241 129 K C -0.852 175.680 176.600 -0.113 0.000 0.967 129 K CA -0.143 56.081 56.287 -0.105 0.000 0.946 129 K CB 0.989 33.449 32.500 -0.067 0.000 1.164 129 K HN 0.583 nan 8.250 nan 0.000 0.459 130 I N 2.476 122.960 120.570 -0.143 0.000 2.618 130 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 130 I C 1.022 177.131 176.117 -0.012 0.000 1.146 130 I CA 0.497 61.729 61.300 -0.113 0.000 1.425 130 I CB 0.711 38.581 38.000 -0.217 0.000 1.383 130 I HN 0.596 nan 8.210 nan 0.000 0.562 131 T N 6.446 121.051 114.554 0.085 0.000 3.367 131 T HA 0.497 4.847 4.350 -0.000 0.000 0.330 131 T C -0.129 174.709 174.700 0.230 0.000 1.269 131 T CA -0.590 61.589 62.100 0.131 0.000 0.912 131 T CB 0.385 69.338 68.868 0.142 0.000 2.087 131 T HN 0.558 nan 8.240 nan 0.000 0.562 132 R N -1.098 119.540 120.500 0.229 0.000 2.536 132 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 132 R C -1.530 174.873 176.300 0.173 0.000 1.113 132 R CA -0.533 55.710 56.100 0.238 0.000 0.948 132 R CB 0.575 30.951 30.300 0.126 0.000 1.237 132 R HN 0.587 nan 8.270 nan 0.000 0.441 133 c N 4.581 123.284 118.600 0.171 0.000 2.383 133 c HA 0.304 4.874 4.570 -0.000 0.000 0.350 133 c C -1.039 173.151 174.090 0.166 0.000 1.173 133 c CA -1.658 54.810 56.329 0.232 0.000 1.645 133 c CB -0.194 42.564 42.510 0.413 0.000 2.221 133 c HN 0.713 nan 8.230 nan 0.000 0.528 134 P HA -0.063 nan 4.420 nan 0.000 0.217 134 P C 0.274 177.733 177.300 0.266 0.000 1.150 134 P CA 1.459 64.622 63.100 0.105 0.000 0.832 134 P CB 0.049 31.813 31.700 0.107 0.000 0.787 135 M N -4.973 114.816 119.600 0.315 0.000 3.069 135 M HA 0.284 4.764 4.480 -0.000 0.000 0.274 135 M C -1.514 174.891 176.300 0.173 0.000 1.146 135 M CA -1.047 54.433 55.300 0.301 0.000 0.807 135 M CB 1.252 33.965 32.600 0.188 0.000 1.621 135 M HN -0.457 nan 8.290 nan 0.000 0.521 136 I N 2.684 123.296 120.570 0.070 0.000 2.452 136 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 136 I C -2.085 174.039 176.117 0.012 0.000 1.079 136 I CA -0.933 60.369 61.300 0.003 0.000 1.387 136 I CB -0.259 37.709 38.000 -0.052 0.000 1.404 136 I HN 0.585 nan 8.210 nan 0.000 0.522 137 P HA 0.638 nan 4.420 nan 0.000 0.307 137 P C -1.091 176.187 177.300 -0.037 0.000 1.307 137 P CA -0.421 62.652 63.100 -0.045 0.000 0.814 137 P CB 1.396 33.027 31.700 -0.115 0.000 1.311 138 c N -3.019 115.525 118.600 -0.093 0.000 3.213 138 c HA 0.878 5.448 4.570 -0.000 0.000 0.319 138 c C -1.109 172.879 174.090 -0.169 0.000 1.386 138 c CA -0.780 55.536 56.329 -0.023 0.000 1.494 138 c CB 0.597 43.183 42.510 0.127 0.000 1.905 138 c HN 0.590 nan 8.230 nan 0.000 0.456 139 Y N -0.313 120.049 120.300 0.103 0.000 2.715 139 Y HA 0.730 5.280 4.550 -0.000 0.000 0.331 139 Y C -0.058 175.909 175.900 0.112 0.000 1.197 139 Y CA -1.446 56.713 58.100 0.098 0.000 1.079 139 Y CB 1.205 39.709 38.460 0.072 0.000 1.298 139 Y HN 0.839 nan 8.280 nan 0.000 0.477 140 I N -1.299 119.451 120.570 0.299 0.000 2.495 140 I HA 0.507 4.677 4.170 -0.000 0.000 0.277 140 I C -0.188 176.002 176.117 0.121 0.000 1.045 140 I CA -0.237 61.175 61.300 0.187 0.000 1.135 140 I CB 1.700 39.796 38.000 0.161 0.000 1.241 140 I HN 0.476 nan 8.210 nan 0.000 0.469 141 S N 2.833 118.583 115.700 0.082 0.000 2.382 141 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 141 S C 1.102 175.712 174.600 0.016 0.000 1.027 141 S CA 1.035 59.250 58.200 0.024 0.000 0.991 141 S CB -0.103 63.096 63.200 -0.001 0.000 0.823 141 S HN 0.787 nan 8.310 nan 0.000 0.469 142 S N 0.853 116.564 115.700 0.017 0.000 2.586 142 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 142 S C -1.841 172.755 174.600 -0.006 0.000 1.281 142 S CA -1.804 56.396 58.200 -0.000 0.000 1.035 142 S CB 1.022 64.217 63.200 -0.008 0.000 0.962 142 S HN -0.034 nan 8.310 nan 0.000 0.512 143 P HA -0.012 nan 4.420 nan 0.000 0.215 143 P C -0.250 177.020 177.300 -0.050 0.000 1.157 143 P CA 0.881 63.967 63.100 -0.024 0.000 0.859 143 P CB -0.101 31.586 31.700 -0.022 0.000 0.786 144 D N 0.253 120.618 120.400 -0.057 0.000 3.057 144 D HA 0.078 4.718 4.640 -0.000 0.000 0.246 144 D C -0.096 176.141 176.300 -0.106 0.000 1.238 144 D CA -0.352 53.597 54.000 -0.086 0.000 0.949 144 D CB -0.943 39.813 40.800 -0.073 0.000 1.086 144 D HN 0.374 nan 8.370 nan 0.000 0.487 145 E N -1.091 119.037 120.200 -0.120 0.000 2.343 145 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 145 E C -1.467 175.020 176.600 -0.189 0.000 0.910 145 E CA -1.004 55.319 56.400 -0.128 0.000 0.757 145 E CB 1.004 30.674 29.700 -0.050 0.000 1.218 145 E HN 0.074 nan 8.360 nan 0.000 0.435 146 c N 2.610 121.047 118.600 -0.271 0.000 2.376 146 c HA 0.501 5.071 4.570 -0.000 0.000 0.335 146 c C -0.381 173.847 174.090 0.231 0.000 1.229 146 c CA -0.805 55.254 56.329 -0.450 0.000 1.867 146 c CB 0.614 42.369 42.510 -1.259 0.000 2.319 146 c HN 0.755 nan 8.230 nan 0.000 0.515 147 L N 3.367 125.035 121.223 0.741 0.000 2.278 147 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 147 L C -0.800 176.526 176.870 0.759 0.000 1.072 147 L CA -0.102 55.136 54.840 0.662 0.000 0.819 147 L CB -0.029 42.310 42.059 0.467 0.000 1.176 147 L HN 0.778 nan 8.230 nan 0.000 0.435 148 W N 7.714 129.250 121.300 0.393 0.000 2.332 148 W HA 0.428 5.088 4.660 -0.000 0.000 0.306 148 W C -0.117 176.562 176.519 0.266 0.000 1.149 148 W CA -1.298 56.250 57.345 0.338 0.000 1.271 148 W CB 1.292 30.950 29.460 0.331 0.000 1.243 148 W HN 0.665 nan 8.180 nan 0.000 0.459 149 M N 3.635 123.296 119.600 0.101 0.000 2.685 149 M HA 0.176 4.656 4.480 -0.000 0.000 0.355 149 M C 1.228 177.452 176.300 -0.127 0.000 1.197 149 M CA -0.212 55.108 55.300 0.033 0.000 0.947 149 M CB -0.606 32.021 32.600 0.046 0.000 1.346 149 M HN 0.309 nan 8.290 nan 0.000 0.516 150 D N 1.526 121.633 120.400 -0.489 0.000 2.127 150 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 150 D C 1.571 177.733 176.300 -0.230 0.000 1.000 150 D CA 2.139 55.872 54.000 -0.444 0.000 0.839 150 D CB -0.994 39.236 40.800 -0.950 0.000 0.955 150 D HN 0.752 nan 8.370 nan 0.000 0.446 151 W N 1.571 122.522 121.300 -0.582 0.000 2.611 151 W HA 0.094 4.754 4.660 -0.000 0.000 0.251 151 W C 1.453 177.837 176.519 -0.225 0.000 1.265 151 W CA 0.564 57.702 57.345 -0.344 0.000 1.295 151 W CB -1.087 28.173 29.460 -0.334 0.000 1.129 151 W HN 0.038 nan 8.180 nan 0.000 0.630 152 V N 1.231 120.742 119.914 -0.671 0.000 3.605 152 V HA 0.020 4.140 4.120 -0.000 0.000 0.284 152 V C 1.689 177.565 176.094 -0.363 0.000 1.386 152 V CA 1.396 63.240 62.300 -0.760 0.000 1.053 152 V CB 0.090 31.454 31.823 -0.764 0.000 0.857 152 V HN 0.022 nan 8.190 nan 0.000 0.436 153 T N 0.796 115.204 114.554 -0.243 0.000 3.374 153 T HA -0.063 4.287 4.350 -0.000 0.000 0.212 153 T C 1.517 176.119 174.700 -0.163 0.000 0.981 153 T CA 1.321 63.320 62.100 -0.168 0.000 2.269 153 T CB -0.250 68.544 68.868 -0.124 0.000 1.403 153 T HN 0.477 nan 8.240 nan 0.000 0.350 154 E N 1.279 121.399 120.200 -0.133 0.000 2.267 154 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 154 E C 0.467 176.992 176.600 -0.126 0.000 0.998 154 E CA 0.785 57.117 56.400 -0.115 0.000 0.830 154 E CB -0.147 29.501 29.700 -0.087 0.000 0.751 154 E HN 0.520 nan 8.360 nan 0.000 0.491 155 K N -0.248 120.057 120.400 -0.158 0.000 3.368 155 K HA -0.077 4.243 4.320 -0.000 0.000 0.287 155 K C -0.367 176.173 176.600 -0.101 0.000 1.316 155 K CA 0.372 56.557 56.287 -0.170 0.000 0.841 155 K CB -1.260 31.147 32.500 -0.156 0.000 1.492 155 K HN 0.013 nan 8.250 nan 0.000 0.511 156 N N 0.797 119.448 118.700 -0.083 0.000 2.310 156 N HA 0.279 5.019 4.740 -0.000 0.000 0.292 156 N C 0.379 175.871 175.510 -0.029 0.000 1.049 156 N CA -0.476 52.551 53.050 -0.038 0.000 0.849 156 N CB 1.514 39.983 38.487 -0.030 0.000 1.532 156 N HN 0.140 nan 8.380 nan 0.000 0.479 157 I N 1.226 121.799 120.570 0.005 0.000 2.617 157 I HA 0.138 4.308 4.170 -0.000 0.000 0.256 157 I C 0.582 176.727 176.117 0.047 0.000 1.167 157 I CA 0.706 62.014 61.300 0.014 0.000 1.469 157 I CB 0.012 38.045 38.000 0.056 0.000 1.098 157 I HN 0.340 nan 8.210 nan 0.000 0.436 158 N N 2.082 120.812 118.700 0.049 0.000 2.605 158 N HA 0.265 5.005 4.740 -0.000 0.000 0.258 158 N C -0.241 175.301 175.510 0.053 0.000 1.156 158 N CA 0.603 53.691 53.050 0.062 0.000 1.008 158 N CB 0.255 38.778 38.487 0.060 0.000 1.354 158 N HN 0.635 nan 8.380 nan 0.000 0.509 159 G N 0.947 109.781 108.800 0.057 0.000 2.782 159 G HA2 0.153 4.113 3.960 -0.000 0.000 0.304 159 G HA3 0.153 4.113 3.960 -0.000 0.000 0.304 159 G C -0.333 174.590 174.900 0.039 0.000 1.315 159 G CA -0.429 44.709 45.100 0.064 0.000 0.791 159 G HN 0.533 nan 8.290 nan 0.000 0.519 160 H N -0.034 118.888 119.070 -0.248 0.000 2.562 160 H HA 0.153 4.709 4.556 -0.000 0.000 0.272 160 H C 2.011 176.918 175.328 -0.703 0.000 1.019 160 H CA 0.431 56.184 56.048 -0.491 0.000 1.160 160 H CB 0.658 29.946 29.762 -0.790 0.000 1.334 160 H HN 0.186 nan 8.280 nan 0.000 0.611 161 Q N -0.742 118.963 119.800 -0.159 0.000 2.398 161 Q HA 0.230 4.570 4.340 -0.000 0.000 0.204 161 Q C 1.497 177.798 176.000 0.501 0.000 0.932 161 Q CA 0.783 56.662 55.803 0.127 0.000 0.916 161 Q CB 0.630 29.466 28.738 0.162 0.000 1.024 161 Q HN 0.541 nan 8.270 nan 0.000 0.504 162 A N -0.565 122.434 122.820 0.298 0.000 1.933 162 A HA 0.101 4.421 4.320 -0.000 0.000 0.198 162 A C 1.778 179.524 177.584 0.270 0.000 1.617 162 A CA 0.052 52.222 52.037 0.222 0.000 1.039 162 A CB 0.247 19.161 19.000 -0.142 0.000 1.066 162 A HN 0.109 nan 8.150 nan 0.000 0.484 163 K N -0.116 120.389 120.400 0.175 0.000 1.963 163 K HA -0.076 4.244 4.320 -0.000 0.000 0.216 163 K C 1.446 178.097 176.600 0.085 0.000 1.045 163 K CA 1.753 58.113 56.287 0.122 0.000 0.954 163 K CB -0.587 31.984 32.500 0.118 0.000 0.732 163 K HN 0.349 nan 8.250 nan 0.000 0.442 164 F N 0.502 120.364 119.950 -0.146 0.000 2.407 164 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 164 F C 0.956 176.890 175.800 0.224 0.000 1.097 164 F CA 0.166 58.131 58.000 -0.057 0.000 1.422 164 F CB -0.350 38.555 39.000 -0.158 0.000 1.067 164 F HN -0.129 nan 8.300 nan 0.000 0.539 165 F N 0.586 120.739 119.950 0.339 0.000 2.384 165 F HA 0.586 5.113 4.527 -0.000 0.000 0.338 165 F C 0.386 176.355 175.800 0.282 0.000 1.103 165 F CA -2.185 56.035 58.000 0.365 0.000 1.157 165 F CB 0.385 39.642 39.000 0.428 0.000 1.167 165 F HN -0.202 nan 8.300 nan 0.000 0.529 166 A N 1.846 124.909 122.820 0.405 0.000 2.427 166 A HA 0.432 4.752 4.320 -0.000 0.000 0.298 166 A C -1.119 176.438 177.584 -0.046 0.000 1.036 166 A CA -0.599 51.476 52.037 0.064 0.000 0.701 166 A CB 1.032 19.978 19.000 -0.091 0.000 1.250 166 A HN 0.836 nan 8.150 nan 0.000 0.412 167 c N 5.901 124.354 118.600 -0.244 0.000 2.365 167 c HA 0.440 5.010 4.570 -0.000 0.000 0.412 167 c C 0.287 174.205 174.090 -0.286 0.000 1.023 167 c CA -0.639 55.433 56.329 -0.427 0.000 1.287 167 c CB -2.654 39.542 42.510 -0.523 0.000 1.675 167 c HN 0.551 nan 8.230 nan 0.000 0.520 168 I N 3.635 124.073 120.570 -0.219 0.000 2.720 168 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 168 I C 0.499 176.517 176.117 -0.165 0.000 1.090 168 I CA 0.084 61.274 61.300 -0.183 0.000 1.384 168 I CB 0.596 38.467 38.000 -0.215 0.000 1.420 168 I HN 0.511 nan 8.210 nan 0.000 0.575 169 K N 4.896 125.217 120.400 -0.132 0.000 2.258 169 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 169 K C 0.187 176.739 176.600 -0.081 0.000 1.051 169 K CA -0.625 55.598 56.287 -0.106 0.000 0.923 169 K CB 0.713 33.161 32.500 -0.085 0.000 1.046 169 K HN 0.419 nan 8.250 nan 0.000 0.474 170 R N 1.386 121.845 120.500 -0.068 0.000 2.893 170 R HA 0.013 4.353 4.340 -0.000 0.000 0.279 170 R C 0.884 177.163 176.300 -0.036 0.000 1.076 170 R CA 0.050 56.125 56.100 -0.042 0.000 1.203 170 R CB 0.225 30.505 30.300 -0.034 0.000 1.137 170 R HN 0.698 nan 8.270 nan 0.000 0.541 171 S N 0.812 116.498 115.700 -0.024 0.000 2.555 171 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 171 S C 0.818 175.406 174.600 -0.019 0.000 0.978 171 S CA 1.166 59.354 58.200 -0.020 0.000 0.934 171 S CB -0.104 63.088 63.200 -0.013 0.000 0.766 171 S HN 0.602 nan 8.310 nan 0.000 0.533 172 D N -0.536 119.851 120.400 -0.021 0.000 2.407 172 D HA 0.265 4.905 4.640 -0.000 0.000 0.208 172 D C 1.194 177.481 176.300 -0.023 0.000 1.083 172 D CA 0.699 54.688 54.000 -0.019 0.000 0.844 172 D CB -0.142 40.649 40.800 -0.016 0.000 0.967 172 D HN 0.339 nan 8.370 nan 0.000 0.506 173 G N -0.729 108.053 108.800 -0.030 0.000 2.205 173 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.180 173 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.180 173 G C 0.297 175.170 174.900 -0.045 0.000 1.004 173 G CA 0.102 45.181 45.100 -0.034 0.000 0.670 173 G HN 0.383 nan 8.290 nan 0.000 0.496 174 S N -1.135 114.535 115.700 -0.049 0.000 2.767 174 S HA 0.813 5.283 4.470 -0.000 0.000 0.300 174 S C 0.183 174.728 174.600 -0.091 0.000 1.123 174 S CA -0.111 58.050 58.200 -0.065 0.000 0.992 174 S CB 1.970 65.139 63.200 -0.052 0.000 1.138 174 S HN 0.577 nan 8.310 nan 0.000 0.550 175 c N 0.554 119.076 118.600 -0.130 0.000 2.710 175 c HA 1.049 5.619 4.570 -0.000 0.000 0.367 175 c C 0.051 174.003 174.090 -0.230 0.000 1.315 175 c CA -0.140 56.073 56.329 -0.193 0.000 1.764 175 c CB 1.240 43.591 42.510 -0.266 0.000 2.182 175 c HN 1.019 nan 8.230 nan 0.000 0.491 176 A N -0.218 122.420 122.820 -0.304 0.000 2.581 176 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 176 A C -1.277 176.156 177.584 -0.251 0.000 1.035 176 A CA -0.580 51.285 52.037 -0.288 0.000 0.684 176 A CB 0.130 19.096 19.000 -0.056 0.000 1.282 176 A HN 0.807 nan 8.150 nan 0.000 0.417 177 W N -0.182 121.068 121.300 -0.084 0.000 1.966 177 W HA 0.578 5.238 4.660 -0.000 0.000 0.367 177 W C -0.106 176.413 176.519 -0.001 0.000 1.451 177 W CA 0.587 57.846 57.345 -0.143 0.000 1.538 177 W CB 0.490 29.650 29.460 -0.501 0.000 1.251 177 W HN 0.777 nan 8.180 nan 0.000 0.671 178 Y N -1.128 119.236 120.300 0.106 0.000 2.788 178 Y HA 0.378 4.928 4.550 -0.000 0.000 0.335 178 Y C -0.736 175.337 175.900 0.288 0.000 1.287 178 Y CA -1.353 56.820 58.100 0.121 0.000 1.068 178 Y CB 1.803 40.304 38.460 0.069 0.000 1.340 178 Y HN 0.323 nan 8.280 nan 0.000 0.449 179 R N 1.852 122.604 120.500 0.419 0.000 3.146 179 R HA 0.514 4.854 4.340 -0.000 0.000 0.283 179 R C -1.036 175.453 176.300 0.315 0.000 1.375 179 R CA 0.480 56.834 56.100 0.422 0.000 1.029 179 R CB 0.518 31.119 30.300 0.501 0.000 1.375 179 R HN 1.276 nan 8.270 nan 0.000 0.380 180 G N 1.350 110.315 108.800 0.274 0.000 2.325 180 G HA2 0.295 4.255 3.960 -0.000 0.000 0.285 180 G HA3 0.295 4.255 3.960 -0.000 0.000 0.285 180 G C -1.586 173.412 174.900 0.163 0.000 1.303 180 G CA -0.378 44.841 45.100 0.199 0.000 0.970 180 G HN 0.664 nan 8.290 nan 0.000 0.490 181 A N -0.200 122.695 122.820 0.126 0.000 2.838 181 A HA 0.956 5.276 4.320 -0.000 0.000 0.337 181 A C 0.430 178.077 177.584 0.106 0.000 1.383 181 A CA 1.067 53.157 52.037 0.089 0.000 0.985 181 A CB -0.447 18.588 19.000 0.059 0.000 1.157 181 A HN 2.407 nan 8.150 nan 0.000 0.497 182 A N 2.874 125.780 122.820 0.142 0.000 2.572 182 A HA 0.918 5.238 4.320 -0.000 0.000 0.295 182 A C -2.537 175.115 177.584 0.112 0.000 1.072 182 A CA -1.164 50.969 52.037 0.160 0.000 0.691 182 A CB 0.903 20.048 19.000 0.241 0.000 1.291 182 A HN 0.474 nan 8.150 nan 0.000 0.404 183 P HA 0.492 nan 4.420 nan 0.000 0.328 183 P C -2.555 174.793 177.300 0.079 0.000 1.399 183 P CA -0.611 62.508 63.100 0.032 0.000 0.872 183 P CB -1.416 30.298 31.700 0.023 0.000 2.162 184 P HA 0.250 nan 4.420 nan 0.000 0.271 184 P C -0.694 176.659 177.300 0.089 0.000 1.216 184 P CA 0.442 63.584 63.100 0.070 0.000 0.771 184 P CB 0.184 31.902 31.700 0.030 0.000 0.864 185 K N 2.772 123.229 120.400 0.096 0.000 2.690 185 K HA 0.222 4.542 4.320 -0.000 0.000 0.243 185 K C 0.060 176.618 176.600 -0.070 0.000 0.982 185 K CA -0.606 55.680 56.287 -0.002 0.000 0.955 185 K CB 1.871 34.353 32.500 -0.030 0.000 1.185 185 K HN 0.390 nan 8.250 nan 0.000 0.467 186 Q N 1.272 121.016 119.800 -0.094 0.000 3.035 186 Q HA 0.101 4.441 4.340 -0.000 0.000 0.252 186 Q C -0.050 175.831 176.000 -0.198 0.000 1.158 186 Q CA 0.211 55.950 55.803 -0.106 0.000 0.345 186 Q CB 0.243 28.948 28.738 -0.056 0.000 5.642 186 Q HN 0.645 nan 8.270 nan 0.000 0.331 187 E N 0.642 120.754 120.200 -0.147 0.000 2.197 187 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 187 E C -1.055 175.465 176.600 -0.133 0.000 0.995 187 E CA -0.544 55.759 56.400 -0.163 0.000 0.808 187 E CB 0.424 30.097 29.700 -0.044 0.000 1.093 187 E HN 0.039 nan 8.360 nan 0.000 0.394 188 F N 2.628 122.578 119.950 0.000 0.000 2.604 188 F HA 0.041 4.568 4.527 -0.000 0.000 0.393 188 F C 0.111 175.914 175.800 0.004 0.000 1.043 188 F CA 0.210 58.211 58.000 0.002 0.000 1.227 188 F CB -0.036 38.963 39.000 -0.001 0.000 1.016 188 F HN 0.409 nan 8.300 nan 0.000 0.556 189 L N 3.685 125.009 121.223 0.169 0.000 2.388 189 L HA 0.517 4.857 4.340 -0.000 0.000 0.264 189 L C -1.313 175.605 176.870 0.080 0.000 0.998 189 L CA -0.765 54.134 54.840 0.098 0.000 0.817 189 L CB 2.234 44.327 42.059 0.055 0.000 1.338 189 L HN 0.481 nan 8.230 nan 0.000 0.414 190 D N 4.391 124.825 120.400 0.058 0.000 2.471 190 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 190 D C -0.104 176.214 176.300 0.031 0.000 1.116 190 D CA -0.255 53.770 54.000 0.041 0.000 0.853 190 D CB 1.187 42.006 40.800 0.033 0.000 1.123 190 D HN 0.468 nan 8.370 nan 0.000 0.540 191 I N 1.010 121.596 120.570 0.027 0.000 3.388 191 I HA -0.130 4.040 4.170 -0.000 0.000 0.298 191 I C 0.178 176.305 176.117 0.018 0.000 1.238 191 I CA 0.565 61.878 61.300 0.021 0.000 1.376 191 I CB -0.370 37.641 38.000 0.018 0.000 1.470 191 I HN 0.240 nan 8.210 nan 0.000 0.547 192 E N 0.000 120.210 120.200 0.017 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 192 E CA 0.000 56.409 56.400 0.015 0.000 0.976 192 E CB 0.000 29.710 29.700 0.016 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440