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 2q1z_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDRTDWVALM RAIRDHRDEA AFAELFQHFA PKVKGFLMKS GSVASQAEEC DATA SEQUENCE AQDVMATVWQ KAHLFDPSRA SVATWIFTIA RNRRIDGLRK DRQPEPEDLF DATA SEQUENCE WGPDSEPDQA DVYEMQQENA RLGRAIAXXX XXXXALIERA FFGDLTHREL DATA SEQUENCE AAETGLPLGT IKSRIRLALD R 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.564 174.600 -0.060 0.000 1.055 5 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 5 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 6 D N 1.397 121.744 120.400 -0.088 0.000 2.177 6 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 6 D C 0.873 177.066 176.300 -0.179 0.000 1.063 6 D CA -0.500 53.417 54.000 -0.138 0.000 0.867 6 D CB 1.202 41.896 40.800 -0.175 0.000 1.168 6 D HN 0.544 nan 8.370 nan 0.000 0.445 7 R N 0.846 121.234 120.500 -0.187 0.000 2.369 7 R HA 0.005 4.345 4.340 -0.000 0.000 0.200 7 R C 0.414 176.470 176.300 -0.407 0.000 1.046 7 R CA 0.617 56.598 56.100 -0.199 0.000 1.057 7 R CB 0.223 30.441 30.300 -0.138 0.000 0.888 7 R HN 0.228 nan 8.270 nan 0.000 0.474 8 T N -0.798 113.410 114.554 -0.577 0.000 3.714 8 T HA 0.002 4.352 4.350 -0.000 0.000 0.309 8 T C -0.681 173.430 174.700 -0.981 0.000 0.958 8 T CA -0.380 61.012 62.100 -1.181 0.000 1.010 8 T CB 0.420 68.689 68.868 -1.000 0.000 1.202 8 T HN -0.033 nan 8.240 nan 0.000 0.476 9 D N 0.601 120.686 120.400 -0.525 0.000 3.057 9 D HA 0.197 4.837 4.640 -0.000 0.000 0.246 9 D C 0.961 177.195 176.300 -0.109 0.000 1.238 9 D CA -0.787 53.052 54.000 -0.269 0.000 0.949 9 D CB -0.185 40.543 40.800 -0.119 0.000 1.086 9 D HN 0.460 nan 8.370 nan 0.000 0.487 10 W N 0.241 121.519 121.300 -0.037 0.000 2.277 10 W HA -0.378 4.282 4.660 0.000 0.000 0.327 10 W C 2.259 178.830 176.519 0.087 0.000 1.284 10 W CA 0.789 58.155 57.345 0.034 0.000 1.277 10 W CB -0.838 28.677 29.460 0.092 0.000 1.141 10 W HN 0.064 nan 8.180 nan 0.000 0.482 11 V N 1.006 121.108 119.914 0.314 0.000 2.252 11 V HA -0.389 3.731 4.120 -0.000 0.000 0.249 11 V C 2.460 178.663 176.094 0.181 0.000 1.056 11 V CA 2.361 64.808 62.300 0.245 0.000 1.022 11 V CB -1.888 30.075 31.823 0.233 0.000 0.641 11 V HN 0.352 nan 8.190 nan 0.000 0.445 12 A N 0.173 123.066 122.820 0.121 0.000 1.927 12 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 12 A C 2.138 179.790 177.584 0.112 0.000 1.185 12 A CA 2.430 54.522 52.037 0.091 0.000 0.639 12 A CB -0.667 18.352 19.000 0.032 0.000 0.820 12 A HN 0.564 nan 8.150 nan 0.000 0.451 13 L N -1.331 119.967 121.223 0.124 0.000 2.395 13 L HA -0.042 4.298 4.340 -0.000 0.000 0.218 13 L C 2.555 179.525 176.870 0.166 0.000 1.130 13 L CA 0.363 55.293 54.840 0.151 0.000 0.826 13 L CB -0.431 41.726 42.059 0.163 0.000 0.941 13 L HN 0.225 nan 8.230 nan 0.000 0.451 14 M N 0.013 119.691 119.600 0.130 0.000 2.086 14 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 14 M C 2.223 178.570 176.300 0.080 0.000 1.067 14 M CA 1.608 56.944 55.300 0.060 0.000 1.116 14 M CB -0.884 31.628 32.600 -0.147 0.000 1.348 14 M HN 0.205 nan 8.290 nan 0.000 0.407 15 R N -0.254 120.314 120.500 0.113 0.000 2.355 15 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 15 R C 1.780 178.115 176.300 0.059 0.000 1.107 15 R CA 1.172 57.318 56.100 0.077 0.000 1.021 15 R CB -0.941 29.413 30.300 0.089 0.000 0.852 15 R HN 0.413 nan 8.270 nan 0.000 0.475 16 A N 0.761 123.668 122.820 0.144 0.000 1.920 16 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 16 A C 2.151 179.848 177.584 0.188 0.000 1.229 16 A CA -0.021 52.187 52.037 0.286 0.000 0.671 16 A CB -0.041 19.127 19.000 0.281 0.000 0.886 16 A HN 0.078 nan 8.150 nan 0.000 0.461 17 I N 0.179 120.826 120.570 0.127 0.000 2.090 17 I HA -0.264 3.906 4.170 -0.000 0.000 0.236 17 I C 3.242 179.239 176.117 -0.200 0.000 1.064 17 I CA 1.728 63.020 61.300 -0.014 0.000 1.324 17 I CB -0.585 37.436 38.000 0.036 0.000 1.044 17 I HN 0.403 nan 8.210 nan 0.000 0.399 18 R N 0.649 121.059 120.500 -0.151 0.000 2.080 18 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 18 R C 1.792 177.991 176.300 -0.168 0.000 1.137 18 R CA 2.414 58.421 56.100 -0.155 0.000 0.943 18 R CB -1.742 28.512 30.300 -0.078 0.000 0.846 18 R HN 0.396 nan 8.270 nan 0.000 0.431 19 D N -1.194 119.080 120.400 -0.209 0.000 2.317 19 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 19 D C 0.372 176.267 176.300 -0.675 0.000 0.966 19 D CA 0.886 54.619 54.000 -0.446 0.000 0.876 19 D CB 0.241 40.718 40.800 -0.539 0.000 0.927 19 D HN 0.754 nan 8.370 nan 0.000 0.519 20 H N -0.395 118.669 119.070 -0.009 0.000 3.233 20 H HA 0.107 4.663 4.556 -0.000 0.000 0.252 20 H C 0.152 175.498 175.328 0.031 0.000 1.175 20 H CA -0.108 55.952 56.048 0.021 0.000 1.018 20 H CB 0.511 30.304 29.762 0.051 0.000 2.006 20 H HN 0.016 nan 8.280 nan 0.000 0.714 21 R N 0.931 121.427 120.500 -0.006 0.000 3.255 21 R HA -0.198 4.142 4.340 -0.000 0.000 0.229 21 R C -0.651 175.854 176.300 0.342 0.000 0.920 21 R CA 0.654 56.721 56.100 -0.056 0.000 0.624 21 R CB -2.419 27.900 30.300 0.031 0.000 1.072 21 R HN 0.259 nan 8.270 nan 0.000 0.491 22 D N 1.530 122.124 120.400 0.323 0.000 2.359 22 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 22 D C 0.719 177.319 176.300 0.499 0.000 1.264 22 D CA -0.035 54.176 54.000 0.351 0.000 0.911 22 D CB 0.475 41.441 40.800 0.277 0.000 1.056 22 D HN 0.389 nan 8.370 nan 0.000 0.499 23 E N 2.336 122.784 120.200 0.412 0.000 2.077 23 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 23 E C 1.895 178.663 176.600 0.280 0.000 0.989 23 E CA 1.100 57.662 56.400 0.270 0.000 0.800 23 E CB 0.090 29.817 29.700 0.044 0.000 0.746 23 E HN 0.577 nan 8.360 nan 0.000 0.452 24 A N 1.745 124.691 122.820 0.209 0.000 1.908 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 24 A C 2.435 180.144 177.584 0.208 0.000 1.181 24 A CA 1.850 53.986 52.037 0.165 0.000 0.627 24 A CB -0.763 18.302 19.000 0.108 0.000 0.818 24 A HN 0.305 nan 8.150 nan 0.000 0.445 25 A N -1.045 121.928 122.820 0.256 0.000 1.865 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 25 A C 2.075 179.862 177.584 0.340 0.000 1.191 25 A CA 1.729 53.928 52.037 0.269 0.000 0.623 25 A CB -0.880 18.290 19.000 0.283 0.000 0.826 25 A HN 0.802 nan 8.150 nan 0.000 0.444 26 F N 0.987 121.131 119.950 0.324 0.000 2.192 26 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 26 F C 2.305 178.286 175.800 0.300 0.000 1.079 26 F CA 1.393 59.611 58.000 0.363 0.000 1.303 26 F CB -0.153 39.096 39.000 0.415 0.000 1.024 26 F HN 0.232 nan 8.300 nan 0.000 0.494 27 A N -0.485 122.506 122.820 0.285 0.000 2.072 27 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 27 A C 1.973 179.651 177.584 0.157 0.000 1.156 27 A CA 0.901 53.036 52.037 0.162 0.000 0.701 27 A CB -0.485 18.598 19.000 0.137 0.000 0.816 27 A HN 0.407 nan 8.150 nan 0.000 0.458 28 E N -0.190 120.113 120.200 0.171 0.000 2.427 28 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 28 E C 1.542 178.326 176.600 0.306 0.000 1.028 28 E CA 0.514 57.026 56.400 0.187 0.000 0.864 28 E CB -0.035 29.740 29.700 0.125 0.000 0.813 28 E HN 0.662 nan 8.360 nan 0.000 0.514 29 L N -0.944 120.415 121.223 0.227 0.000 2.189 29 L HA 0.046 4.386 4.340 -0.000 0.000 0.199 29 L C 2.234 179.152 176.870 0.080 0.000 1.074 29 L CA 0.295 55.274 54.840 0.233 0.000 0.783 29 L CB -0.389 41.769 42.059 0.165 0.000 0.955 29 L HN -0.009 nan 8.230 nan 0.000 0.460 30 F N 0.922 120.714 119.950 -0.264 0.000 2.120 30 F HA -0.342 4.185 4.527 -0.000 0.000 0.300 30 F C 2.766 178.517 175.800 -0.082 0.000 1.095 30 F CA 1.992 59.834 58.000 -0.264 0.000 1.249 30 F CB -0.059 38.723 39.000 -0.364 0.000 0.995 30 F HN 0.086 nan 8.300 nan 0.000 0.480 31 Q N -1.150 118.804 119.800 0.257 0.000 2.096 31 Q HA -0.330 4.010 4.340 -0.000 0.000 0.204 31 Q C 2.065 178.123 176.000 0.097 0.000 0.982 31 Q CA 2.166 58.093 55.803 0.207 0.000 0.850 31 Q CB -0.306 28.555 28.738 0.206 0.000 0.901 31 Q HN 0.679 nan 8.270 nan 0.000 0.422 32 H N -1.535 117.502 119.070 -0.055 0.000 2.431 32 H HA 0.061 4.617 4.556 0.000 0.000 0.295 32 H C 1.094 176.084 175.328 -0.563 0.000 1.038 32 H CA 1.341 57.193 56.048 -0.327 0.000 1.360 32 H CB 0.017 29.348 29.762 -0.719 0.000 1.433 32 H HN 0.247 nan 8.280 nan 0.000 0.536 33 F N -0.582 119.040 119.950 -0.545 0.000 2.505 33 F HA 0.238 4.765 4.527 -0.000 0.000 0.289 33 F C 2.587 178.088 175.800 -0.499 0.000 1.101 33 F CA 0.243 57.883 58.000 -0.601 0.000 1.446 33 F CB 0.087 38.795 39.000 -0.486 0.000 1.123 33 F HN 0.302 nan 8.300 nan 0.000 0.564 34 A N 1.272 123.860 122.820 -0.386 0.000 1.865 34 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 34 A C -0.599 176.809 177.584 -0.294 0.000 1.191 34 A CA 1.734 53.441 52.037 -0.549 0.000 0.623 34 A CB -2.001 16.315 19.000 -1.139 0.000 0.826 34 A HN 0.182 nan 8.150 nan 0.000 0.444 35 P HA -0.015 nan 4.420 nan 0.000 0.230 35 P C 0.974 178.213 177.300 -0.101 0.000 1.158 35 P CA 1.101 64.128 63.100 -0.121 0.000 0.769 35 P CB 0.104 31.750 31.700 -0.089 0.000 0.807 36 K N -0.798 119.521 120.400 -0.135 0.000 2.063 36 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 36 K C 1.881 178.488 176.600 0.012 0.000 1.039 36 K CA 0.668 56.917 56.287 -0.064 0.000 0.957 36 K CB -0.911 31.526 32.500 -0.105 0.000 0.764 36 K HN -0.171 nan 8.250 nan 0.000 0.447 37 V N 2.742 122.615 119.914 -0.068 0.000 2.277 37 V HA -0.384 3.736 4.120 -0.000 0.000 0.255 37 V C 2.371 178.479 176.094 0.023 0.000 1.074 37 V CA 2.071 64.324 62.300 -0.078 0.000 1.058 37 V CB -0.518 31.195 31.823 -0.185 0.000 0.656 37 V HN 0.369 nan 8.190 nan 0.000 0.449 38 K N 0.066 120.457 120.400 -0.015 0.000 2.001 38 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 38 K C 2.238 178.869 176.600 0.052 0.000 1.048 38 K CA 1.651 57.945 56.287 0.010 0.000 0.932 38 K CB -0.616 31.870 32.500 -0.022 0.000 0.715 38 K HN 0.500 nan 8.250 nan 0.000 0.437 39 G N 0.670 109.499 108.800 0.049 0.000 2.422 39 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 39 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 39 G C 1.388 176.343 174.900 0.092 0.000 1.146 39 G CA 0.605 45.731 45.100 0.044 0.000 0.769 39 G HN 0.394 nan 8.290 nan 0.000 0.547 40 F N 1.191 121.164 119.950 0.038 0.000 2.046 40 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 40 F C 2.543 178.448 175.800 0.175 0.000 1.123 40 F CA 1.510 59.603 58.000 0.155 0.000 1.199 40 F CB -0.149 38.943 39.000 0.152 0.000 0.972 40 F HN 0.047 nan 8.300 nan 0.000 0.474 41 L N -0.270 121.221 121.223 0.447 0.000 2.046 41 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 41 L C 2.478 179.411 176.870 0.105 0.000 1.077 41 L CA 1.554 56.575 54.840 0.302 0.000 0.747 41 L CB -0.720 41.456 42.059 0.195 0.000 0.896 41 L HN 0.249 nan 8.230 nan 0.000 0.432 42 M N -0.678 118.945 119.600 0.038 0.000 2.629 42 M HA -0.167 4.313 4.480 -0.000 0.000 0.257 42 M C 1.857 178.074 176.300 -0.137 0.000 1.071 42 M CA 1.372 56.651 55.300 -0.035 0.000 1.077 42 M CB -0.152 32.427 32.600 -0.034 0.000 1.423 42 M HN 0.143 nan 8.290 nan 0.000 0.508 43 K N -0.924 119.333 120.400 -0.239 0.000 2.356 43 K HA 0.093 4.413 4.320 -0.000 0.000 0.195 43 K C 1.357 177.590 176.600 -0.611 0.000 1.037 43 K CA 0.519 56.431 56.287 -0.625 0.000 1.014 43 K CB 0.351 32.191 32.500 -1.101 0.000 0.815 43 K HN 0.145 nan 8.250 nan 0.000 0.507 44 S N -0.479 115.146 115.700 -0.125 0.000 2.575 44 S HA 0.146 4.616 4.470 -0.000 0.000 0.215 44 S C 1.065 175.702 174.600 0.063 0.000 0.966 44 S CA 0.494 58.783 58.200 0.147 0.000 0.911 44 S CB 0.959 64.356 63.200 0.330 0.000 0.780 44 S HN 0.572 nan 8.310 nan 0.000 0.514 45 G N 1.214 110.005 108.800 -0.015 0.000 2.612 45 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.200 45 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.200 45 G C 0.235 175.133 174.900 -0.004 0.000 1.053 45 G CA -0.236 44.859 45.100 -0.009 0.000 0.707 45 G HN 0.440 nan 8.290 nan 0.000 0.497 46 S N 0.605 116.316 115.700 0.019 0.000 2.574 46 S HA 0.287 4.757 4.470 -0.000 0.000 0.302 46 S C 0.886 175.487 174.600 0.002 0.000 1.270 46 S CA 0.534 58.745 58.200 0.020 0.000 1.040 46 S CB 1.201 64.425 63.200 0.041 0.000 0.767 46 S HN 1.026 nan 8.310 nan 0.000 0.494 47 V N 2.588 122.504 119.914 0.003 0.000 3.036 47 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 47 V C 1.488 177.583 176.094 0.001 0.000 1.070 47 V CA 0.070 62.369 62.300 -0.002 0.000 1.056 47 V CB 0.833 32.655 31.823 -0.001 0.000 1.084 47 V HN 1.077 nan 8.190 nan 0.000 0.471 48 A N 2.369 125.187 122.820 -0.003 0.000 1.849 48 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 48 A C 2.470 180.057 177.584 0.007 0.000 1.202 48 A CA 2.877 54.914 52.037 0.000 0.000 0.629 48 A CB -1.282 17.717 19.000 -0.002 0.000 0.834 48 A HN 1.255 nan 8.150 nan 0.000 0.447 49 S N -0.386 115.318 115.700 0.007 0.000 2.368 49 S HA -0.376 4.094 4.470 -0.000 0.000 0.226 49 S C 1.952 176.560 174.600 0.013 0.000 1.044 49 S CA 2.066 60.272 58.200 0.011 0.000 1.062 49 S CB -0.783 62.423 63.200 0.009 0.000 0.931 49 S HN 0.631 nan 8.310 nan 0.000 0.440 50 Q N 1.523 121.329 119.800 0.011 0.000 2.124 50 Q HA 0.201 4.541 4.340 -0.000 0.000 0.202 50 Q C 2.586 178.595 176.000 0.014 0.000 0.977 50 Q CA 1.465 57.275 55.803 0.012 0.000 0.850 50 Q CB -0.709 28.036 28.738 0.011 0.000 0.901 50 Q HN 0.785 nan 8.270 nan 0.000 0.429 51 A N 0.616 123.445 122.820 0.016 0.000 2.019 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 51 A C 1.924 179.514 177.584 0.010 0.000 1.164 51 A CA 1.620 53.669 52.037 0.020 0.000 0.644 51 A CB -0.402 18.612 19.000 0.023 0.000 0.805 51 A HN 0.430 nan 8.150 nan 0.000 0.449 52 E N -0.705 119.503 120.200 0.013 0.000 2.072 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 52 E C 2.000 178.617 176.600 0.028 0.000 0.982 52 E CA 1.147 57.558 56.400 0.019 0.000 0.803 52 E CB -0.064 29.655 29.700 0.033 0.000 0.755 52 E HN 0.577 nan 8.360 nan 0.000 0.453 53 E N 0.303 120.520 120.200 0.028 0.000 2.051 53 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 53 E C 1.978 178.590 176.600 0.019 0.000 0.991 53 E CA 1.257 57.676 56.400 0.032 0.000 0.799 53 E CB -0.667 29.047 29.700 0.024 0.000 0.748 53 E HN 0.309 nan 8.360 nan 0.000 0.449 54 C N -0.087 119.214 119.300 0.001 0.000 2.425 54 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 54 C C 2.733 177.696 174.990 -0.044 0.000 1.280 54 C CA 1.307 60.312 59.018 -0.021 0.000 1.744 54 C CB -1.346 26.381 27.740 -0.022 0.000 1.989 54 C HN 0.577 nan 8.230 nan 0.000 0.491 55 A N -0.647 122.144 122.820 -0.049 0.000 1.930 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 55 A C 2.114 179.642 177.584 -0.093 0.000 1.175 55 A CA 1.629 53.598 52.037 -0.113 0.000 0.627 55 A CB -0.584 18.336 19.000 -0.135 0.000 0.815 55 A HN 0.812 nan 8.150 nan 0.000 0.443 56 Q N -0.901 118.917 119.800 0.031 0.000 2.083 56 Q HA -0.159 4.181 4.340 -0.000 0.000 0.198 56 Q C 1.663 177.762 176.000 0.165 0.000 0.969 56 Q CA 1.285 57.201 55.803 0.188 0.000 0.838 56 Q CB -0.181 28.676 28.738 0.198 0.000 0.900 56 Q HN 0.626 nan 8.270 nan 0.000 0.436 57 D N 0.249 120.693 120.400 0.074 0.000 2.123 57 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 57 D C 1.878 178.195 176.300 0.029 0.000 0.976 57 D CA 0.677 54.709 54.000 0.053 0.000 0.831 57 D CB 0.159 40.967 40.800 0.014 0.000 0.974 57 D HN -0.008 nan 8.370 nan 0.000 0.469 58 V N 0.893 120.786 119.914 -0.035 0.000 2.546 58 V HA -0.230 3.890 4.120 -0.000 0.000 0.254 58 V C 2.385 178.436 176.094 -0.072 0.000 1.076 58 V CA 1.115 63.345 62.300 -0.116 0.000 1.087 58 V CB -0.355 31.353 31.823 -0.191 0.000 0.674 58 V HN 0.302 nan 8.190 nan 0.000 0.470 59 M N -0.790 118.847 119.600 0.061 0.000 2.486 59 M HA 0.182 4.662 4.480 -0.000 0.000 0.264 59 M C 2.254 178.893 176.300 0.565 0.000 1.125 59 M CA 1.418 56.874 55.300 0.261 0.000 1.144 59 M CB -0.821 31.933 32.600 0.256 0.000 1.353 59 M HN 0.382 nan 8.290 nan 0.000 0.466 60 A N -0.278 122.763 122.820 0.368 0.000 2.119 60 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 60 A C 2.159 179.880 177.584 0.228 0.000 1.152 60 A CA 1.516 53.705 52.037 0.253 0.000 0.708 60 A CB -0.658 18.421 19.000 0.131 0.000 0.805 60 A HN 0.415 nan 8.150 nan 0.000 0.460 61 T N -1.019 113.629 114.554 0.156 0.000 2.976 61 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 61 T C 1.798 176.573 174.700 0.126 0.000 1.051 61 T CA 1.013 63.167 62.100 0.089 0.000 1.141 61 T CB -0.128 68.722 68.868 -0.029 0.000 0.881 61 T HN 0.100 nan 8.240 nan 0.000 0.461 62 V N 1.141 121.133 119.914 0.131 0.000 2.453 62 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 62 V C 1.982 178.363 176.094 0.477 0.000 1.068 62 V CA 1.479 63.946 62.300 0.279 0.000 1.070 62 V CB -0.431 31.532 31.823 0.233 0.000 0.664 62 V HN 0.684 nan 8.190 nan 0.000 0.461 63 W N 0.571 122.047 121.300 0.294 0.000 2.441 63 W HA -0.156 4.504 4.660 0.000 0.000 0.302 63 W C 2.403 178.984 176.519 0.104 0.000 1.191 63 W CA 2.025 59.476 57.345 0.177 0.000 1.327 63 W CB -0.347 29.067 29.460 -0.077 0.000 1.128 63 W HN 0.383 nan 8.180 nan 0.000 0.522 64 Q N 1.078 121.049 119.800 0.284 0.000 2.167 64 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 64 Q C 1.264 177.291 176.000 0.045 0.000 0.970 64 Q CA 1.762 57.661 55.803 0.161 0.000 0.855 64 Q CB -0.593 28.247 28.738 0.171 0.000 0.911 64 Q HN 0.422 nan 8.270 nan 0.000 0.438 65 K N -0.609 119.812 120.400 0.035 0.000 3.237 65 K HA 0.591 4.911 4.320 -0.000 0.000 0.197 65 K C 0.877 177.463 176.600 -0.023 0.000 1.133 65 K CA 0.317 56.510 56.287 -0.157 0.000 0.944 65 K CB 0.968 33.429 32.500 -0.065 0.000 0.952 65 K HN 0.315 nan 8.250 nan 0.000 0.515 66 A N 0.725 123.501 122.820 -0.073 0.000 2.067 66 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 66 A C 1.876 179.343 177.584 -0.195 0.000 1.156 66 A CA 0.815 52.810 52.037 -0.070 0.000 0.683 66 A CB -0.580 18.375 19.000 -0.076 0.000 0.808 66 A HN 0.644 nan 8.150 nan 0.000 0.455 67 H N -0.748 118.248 119.070 -0.123 0.000 2.457 67 H HA 0.061 4.617 4.556 -0.000 0.000 0.294 67 H C 1.733 176.951 175.328 -0.182 0.000 1.064 67 H CA 1.158 57.102 56.048 -0.172 0.000 1.330 67 H CB -0.479 29.123 29.762 -0.266 0.000 1.395 67 H HN 0.419 nan 8.280 nan 0.000 0.541 68 L N 0.214 121.180 121.223 -0.428 0.000 2.093 68 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 68 L C 1.032 177.825 176.870 -0.130 0.000 1.085 68 L CA 0.125 54.886 54.840 -0.132 0.000 0.755 68 L CB -0.420 41.625 42.059 -0.023 0.000 0.904 68 L HN 0.084 nan 8.230 nan 0.000 0.435 69 F N 1.851 121.377 119.950 -0.706 0.000 2.623 69 F HA -0.103 4.424 4.527 0.000 0.000 0.386 69 F C 0.262 175.836 175.800 -0.377 0.000 1.068 69 F CA -0.012 57.356 58.000 -1.053 0.000 1.265 69 F CB 0.049 38.167 39.000 -1.470 0.000 1.026 69 F HN -0.058 nan 8.300 nan 0.000 0.568 70 D N 8.278 128.083 120.400 -0.993 0.000 2.473 70 D HA 0.317 4.957 4.640 -0.000 0.000 0.253 70 D C -2.130 173.546 176.300 -1.040 0.000 1.233 70 D CA -2.156 51.407 54.000 -0.728 0.000 0.908 70 D CB 1.812 42.544 40.800 -0.114 0.000 1.170 70 D HN 0.233 nan 8.370 nan 0.000 0.558 71 P HA -0.032 nan 4.420 nan 0.000 0.242 71 P C 0.717 177.893 177.300 -0.205 0.000 1.197 71 P CA 0.410 63.148 63.100 -0.603 0.000 0.765 71 P CB 0.196 31.761 31.700 -0.225 0.000 0.936 72 S N -1.501 114.090 115.700 -0.181 0.000 2.556 72 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 72 S C 1.642 176.233 174.600 -0.014 0.000 0.970 72 S CA -0.316 57.850 58.200 -0.057 0.000 0.912 72 S CB -0.266 62.916 63.200 -0.030 0.000 0.790 72 S HN 0.068 nan 8.310 nan 0.000 0.504 73 R N 0.353 120.826 120.500 -0.045 0.000 2.476 73 R HA 0.619 4.959 4.340 -0.000 0.000 0.276 73 R C 0.262 176.583 176.300 0.036 0.000 0.941 73 R CA 0.569 56.673 56.100 0.006 0.000 1.088 73 R CB 1.199 31.509 30.300 0.016 0.000 1.216 73 R HN 0.447 nan 8.270 nan 0.000 0.533 74 A N 0.259 123.097 122.820 0.030 0.000 2.511 74 A HA 0.509 4.829 4.320 -0.000 0.000 0.293 74 A C -0.988 176.726 177.584 0.216 0.000 1.098 74 A CA -0.666 51.456 52.037 0.141 0.000 0.643 74 A CB 0.949 20.094 19.000 0.241 0.000 1.302 74 A HN 0.081 nan 8.150 nan 0.000 0.446 75 S N -0.881 114.979 115.700 0.267 0.000 2.722 75 S HA 0.560 5.030 4.470 -0.000 0.000 0.292 75 S C 0.854 175.686 174.600 0.386 0.000 1.135 75 S CA 0.036 58.423 58.200 0.310 0.000 1.003 75 S CB 1.018 64.340 63.200 0.203 0.000 1.067 75 S HN 1.248 nan 8.310 nan 0.000 0.546 76 V N 1.117 121.204 119.914 0.288 0.000 2.427 76 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 76 V C 2.866 178.867 176.094 -0.154 0.000 1.051 76 V CA 2.154 64.484 62.300 0.050 0.000 1.048 76 V CB -1.794 30.117 31.823 0.147 0.000 0.666 76 V HN 0.982 nan 8.190 nan 0.000 0.456 77 A N 0.169 122.924 122.820 -0.108 0.000 1.858 77 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 77 A C 2.427 179.909 177.584 -0.170 0.000 1.190 77 A CA 2.521 54.343 52.037 -0.357 0.000 0.617 77 A CB -1.151 17.832 19.000 -0.027 0.000 0.827 77 A HN 0.467 nan 8.150 nan 0.000 0.443 78 T N -1.399 113.166 114.554 0.018 0.000 2.607 78 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 78 T C 1.496 176.319 174.700 0.205 0.000 1.049 78 T CA 1.831 63.998 62.100 0.112 0.000 1.162 78 T CB -0.467 68.487 68.868 0.143 0.000 0.863 78 T HN 0.716 nan 8.240 nan 0.000 0.424 79 W N 1.294 122.632 121.300 0.063 0.000 2.321 79 W HA -0.111 4.549 4.660 0.000 0.000 0.306 79 W C 1.806 178.276 176.519 -0.082 0.000 1.217 79 W CA 0.669 58.052 57.345 0.065 0.000 1.257 79 W CB -0.667 28.925 29.460 0.221 0.000 1.145 79 W HN 0.196 nan 8.180 nan 0.000 0.509 80 I N -0.356 120.030 120.570 -0.307 0.000 2.353 80 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 80 I C 2.326 178.165 176.117 -0.464 0.000 1.119 80 I CA 1.262 62.214 61.300 -0.580 0.000 1.417 80 I CB -0.915 36.672 38.000 -0.690 0.000 1.078 80 I HN 0.015 nan 8.210 nan 0.000 0.421 81 F N 0.838 120.508 119.950 -0.466 0.000 2.161 81 F HA -0.291 4.236 4.527 0.000 0.000 0.300 81 F C 2.473 178.081 175.800 -0.320 0.000 1.089 81 F CA 1.951 59.687 58.000 -0.439 0.000 1.282 81 F CB -0.794 37.974 39.000 -0.387 0.000 1.010 81 F HN -0.061 nan 8.300 nan 0.000 0.485 82 T N 0.969 115.285 114.554 -0.397 0.000 2.788 82 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 82 T C 1.991 176.411 174.700 -0.467 0.000 1.044 82 T CA 1.931 63.786 62.100 -0.408 0.000 1.139 82 T CB -0.360 68.418 68.868 -0.148 0.000 0.867 82 T HN 0.316 nan 8.240 nan 0.000 0.454 83 I N 0.704 120.950 120.570 -0.541 0.000 2.617 83 I HA 0.010 4.180 4.170 -0.000 0.000 0.256 83 I C 2.615 178.503 176.117 -0.382 0.000 1.167 83 I CA 0.702 61.726 61.300 -0.460 0.000 1.469 83 I CB -0.217 37.451 38.000 -0.552 0.000 1.098 83 I HN 0.146 nan 8.210 nan 0.000 0.436 84 A N 1.623 124.174 122.820 -0.448 0.000 1.970 84 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 84 A C 2.291 179.669 177.584 -0.343 0.000 1.170 84 A CA 1.183 53.000 52.037 -0.367 0.000 0.645 84 A CB -0.360 18.407 19.000 -0.389 0.000 0.816 84 A HN 0.475 nan 8.150 nan 0.000 0.447 85 R N -0.642 119.545 120.500 -0.521 0.000 2.161 85 R HA 0.128 4.468 4.340 -0.000 0.000 0.213 85 R C 0.847 177.001 176.300 -0.243 0.000 1.055 85 R CA 1.273 57.145 56.100 -0.380 0.000 0.996 85 R CB -0.483 29.478 30.300 -0.564 0.000 0.901 85 R HN 0.228 nan 8.270 nan 0.000 0.456 86 N N 0.677 119.219 118.700 -0.263 0.000 2.461 86 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 86 N C 0.332 175.762 175.510 -0.134 0.000 1.134 86 N CA 0.462 53.409 53.050 -0.172 0.000 0.878 86 N CB 0.348 38.734 38.487 -0.169 0.000 0.972 86 N HN 0.338 nan 8.380 nan 0.000 0.456 87 R N -0.673 119.741 120.500 -0.143 0.000 2.549 87 R HA 0.202 4.542 4.340 -0.000 0.000 0.399 87 R C 1.121 177.377 176.300 -0.073 0.000 0.964 87 R CA -0.118 55.919 56.100 -0.105 0.000 1.173 87 R CB 0.978 31.203 30.300 -0.125 0.000 1.535 87 R HN 0.008 nan 8.270 nan 0.000 0.551 88 R N 1.107 121.569 120.500 -0.063 0.000 2.344 88 R HA 0.222 4.562 4.340 -0.000 0.000 0.209 88 R C 1.258 177.552 176.300 -0.010 0.000 0.886 88 R CA 0.325 56.413 56.100 -0.021 0.000 1.040 88 R CB 0.331 30.638 30.300 0.012 0.000 1.114 88 R HN 0.091 nan 8.270 nan 0.000 0.547 89 I N 1.285 121.840 120.570 -0.025 0.000 3.001 89 I HA -0.130 4.040 4.170 -0.000 0.000 0.268 89 I C 1.025 177.132 176.117 -0.017 0.000 1.267 89 I CA 1.011 62.300 61.300 -0.018 0.000 1.472 89 I CB -0.134 37.849 38.000 -0.029 0.000 1.089 89 I HN 0.067 nan 8.210 nan 0.000 0.468 90 D N 0.662 121.050 120.400 -0.021 0.000 2.162 90 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 90 D C 1.146 177.441 176.300 -0.009 0.000 0.967 90 D CA 0.875 54.865 54.000 -0.016 0.000 0.840 90 D CB 0.133 40.920 40.800 -0.021 0.000 0.972 90 D HN 0.311 nan 8.370 nan 0.000 0.482 91 G N -1.170 107.626 108.800 -0.006 0.000 2.489 91 G HA2 0.481 4.441 3.960 -0.000 0.000 0.327 91 G HA3 0.481 4.441 3.960 -0.000 0.000 0.327 91 G C 0.494 175.397 174.900 0.005 0.000 1.189 91 G CA -0.126 44.974 45.100 0.000 0.000 0.962 91 G HN 0.310 nan 8.290 nan 0.000 0.486 92 L N -1.988 119.239 121.223 0.006 0.000 3.447 92 L HA -0.227 4.113 4.340 -0.000 0.000 0.337 92 L C 0.832 177.706 176.870 0.007 0.000 4.145 92 L CA 2.561 57.406 54.840 0.009 0.000 1.229 92 L CB -1.020 41.048 42.059 0.015 0.000 3.307 92 L HN 0.643 nan 8.230 nan 0.000 0.751 93 R N 1.316 121.820 120.500 0.007 0.000 2.280 93 R HA 0.350 4.690 4.340 -0.000 0.000 0.326 93 R C -0.508 175.792 176.300 -0.000 0.000 1.080 93 R CA -0.737 55.366 56.100 0.004 0.000 1.002 93 R CB 0.505 30.809 30.300 0.006 0.000 1.136 93 R HN 0.250 nan 8.270 nan 0.000 0.509 94 K N 2.825 123.225 120.400 -0.001 0.000 2.054 94 K HA 0.101 4.421 4.320 -0.000 0.000 0.242 94 K C -1.301 175.296 176.600 -0.004 0.000 1.157 94 K CA 0.391 56.677 56.287 -0.002 0.000 1.079 94 K CB 0.204 32.704 32.500 -0.001 0.000 1.331 94 K HN 0.533 nan 8.250 nan 0.000 0.317 95 D N -0.582 119.814 120.400 -0.007 0.000 2.643 95 D HA 0.339 4.979 4.640 -0.000 0.000 0.283 95 D C -1.132 175.161 176.300 -0.013 0.000 1.242 95 D CA -0.767 53.228 54.000 -0.009 0.000 0.863 95 D CB 1.300 42.095 40.800 -0.009 0.000 1.382 95 D HN 0.099 nan 8.370 nan 0.000 0.444 96 R N 1.106 121.599 120.500 -0.013 0.000 2.589 96 R HA 0.425 4.765 4.340 -0.000 0.000 0.293 96 R C -1.329 174.959 176.300 -0.019 0.000 0.963 96 R CA -0.554 55.537 56.100 -0.016 0.000 0.905 96 R CB 1.569 31.862 30.300 -0.011 0.000 1.144 96 R HN 0.363 nan 8.270 nan 0.000 0.459 97 Q N 4.945 124.729 119.800 -0.026 0.000 2.523 97 Q HA 0.314 4.654 4.340 -0.000 0.000 0.251 97 Q C -2.337 173.648 176.000 -0.025 0.000 1.033 97 Q CA -1.866 53.919 55.803 -0.029 0.000 0.746 97 Q CB 1.607 30.318 28.738 -0.044 0.000 1.189 97 Q HN 0.452 nan 8.270 nan 0.000 0.508 98 P HA -0.106 nan 4.420 nan 0.000 0.268 98 P C -0.819 176.478 177.300 -0.005 0.000 1.189 98 P CA 0.699 63.796 63.100 -0.006 0.000 0.771 98 P CB 0.434 32.132 31.700 -0.003 0.000 0.822 99 E N 1.239 121.442 120.200 0.005 0.000 2.383 99 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 99 E C -2.526 174.089 176.600 0.024 0.000 0.918 99 E CA -1.997 54.411 56.400 0.014 0.000 0.764 99 E CB 0.479 30.188 29.700 0.015 0.000 1.252 99 E HN 0.231 nan 8.360 nan 0.000 0.449 100 P HA 0.037 nan 4.420 nan 0.000 0.271 100 P C -0.231 177.093 177.300 0.039 0.000 1.233 100 P CA -0.289 62.829 63.100 0.029 0.000 0.789 100 P CB 0.574 32.293 31.700 0.031 0.000 0.951 101 E N 0.098 120.314 120.200 0.027 0.000 2.521 101 E HA -0.108 4.242 4.350 -0.000 0.000 0.270 101 E C -0.367 176.267 176.600 0.057 0.000 1.082 101 E CA 0.463 56.880 56.400 0.029 0.000 0.997 101 E CB 0.128 29.826 29.700 -0.004 0.000 0.990 101 E HN 0.274 nan 8.360 nan 0.000 0.458 102 D N 3.057 123.511 120.400 0.089 0.000 2.347 102 D HA 0.184 4.824 4.640 -0.000 0.000 0.235 102 D C -0.649 175.679 176.300 0.047 0.000 1.149 102 D CA 0.059 54.167 54.000 0.181 0.000 0.850 102 D CB 0.480 41.500 40.800 0.367 0.000 1.061 102 D HN 0.274 nan 8.370 nan 0.000 0.487 103 L N 4.618 125.851 121.223 0.017 0.000 2.506 103 L HA 0.332 4.672 4.340 -0.000 0.000 0.247 103 L C -0.315 176.460 176.870 -0.159 0.000 1.141 103 L CA -0.885 53.848 54.840 -0.178 0.000 0.973 103 L CB -0.438 41.522 42.059 -0.164 0.000 1.319 103 L HN 0.200 nan 8.230 nan 0.000 0.455 104 F N -1.779 118.105 119.950 -0.110 0.000 2.497 104 F HA 0.674 5.201 4.527 0.000 0.000 0.331 104 F C -0.388 175.317 175.800 -0.159 0.000 1.060 104 F CA -1.530 56.426 58.000 -0.073 0.000 0.989 104 F CB 0.445 39.493 39.000 0.079 0.000 1.245 104 F HN -0.008 nan 8.300 nan 0.000 0.486 105 W N 1.352 122.763 121.300 0.185 0.000 2.272 105 W HA 0.573 5.233 4.660 -0.000 0.000 0.318 105 W C 0.703 177.350 176.519 0.214 0.000 1.255 105 W CA -0.191 57.210 57.345 0.094 0.000 1.200 105 W CB 0.990 30.466 29.460 0.026 0.000 1.170 105 W HN 0.863 nan 8.180 nan 0.000 0.549 106 G N 3.027 112.025 108.800 0.330 0.000 2.651 106 G HA2 0.164 4.124 3.960 -0.000 0.000 0.260 106 G HA3 0.164 4.124 3.960 -0.000 0.000 0.260 106 G C -1.726 173.296 174.900 0.203 0.000 1.216 106 G CA -1.028 44.227 45.100 0.260 0.000 0.913 106 G HN 0.389 nan 8.290 nan 0.000 0.535 107 P HA 0.005 nan 4.420 nan 0.000 0.288 107 P C -0.328 177.006 177.300 0.058 0.000 1.448 107 P CA 0.777 63.916 63.100 0.065 0.000 0.764 107 P CB 0.120 31.837 31.700 0.028 0.000 1.472 108 D N -2.267 118.187 120.400 0.090 0.000 3.106 108 D HA 0.002 4.642 4.640 -0.000 0.000 0.216 108 D C 0.242 176.585 176.300 0.071 0.000 1.540 108 D CA 0.197 54.239 54.000 0.071 0.000 1.389 108 D CB -0.718 40.127 40.800 0.074 0.000 1.080 108 D HN -0.146 nan 8.370 nan 0.000 0.270 109 S N 0.284 116.071 115.700 0.145 0.000 2.422 109 S HA 0.221 4.691 4.470 -0.000 0.000 0.283 109 S C -0.244 174.289 174.600 -0.112 0.000 1.163 109 S CA -0.340 57.920 58.200 0.101 0.000 1.054 109 S CB -0.080 63.303 63.200 0.304 0.000 0.967 109 S HN 0.232 nan 8.310 nan 0.000 0.499 110 E N 5.788 125.841 120.200 -0.244 0.000 2.324 110 E HA 0.260 4.610 4.350 -0.000 0.000 0.271 110 E C -2.220 173.932 176.600 -0.748 0.000 1.028 110 E CA -1.634 54.519 56.400 -0.411 0.000 0.890 110 E CB 0.456 30.015 29.700 -0.235 0.000 1.004 110 E HN 0.336 nan 8.360 nan 0.000 0.431 111 P HA -0.074 nan 4.420 nan 0.000 0.264 111 P C -0.815 176.174 177.300 -0.519 0.000 1.179 111 P CA 0.038 62.435 63.100 -1.172 0.000 0.763 111 P CB 0.408 31.593 31.700 -0.858 0.000 0.806 112 D N 2.136 122.332 120.400 -0.340 0.000 2.662 112 D HA 0.005 4.645 4.640 -0.000 0.000 0.233 112 D C 1.732 177.953 176.300 -0.131 0.000 1.129 112 D CA 0.939 54.836 54.000 -0.172 0.000 0.851 112 D CB 0.485 41.235 40.800 -0.083 0.000 1.152 112 D HN 0.387 nan 8.370 nan 0.000 0.507 113 Q N 3.415 123.151 119.800 -0.106 0.000 2.217 113 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 113 Q C 2.175 178.169 176.000 -0.009 0.000 0.988 113 Q CA 2.392 58.157 55.803 -0.064 0.000 0.878 113 Q CB -0.784 27.919 28.738 -0.057 0.000 0.909 113 Q HN 0.711 nan 8.270 nan 0.000 0.424 114 A N 1.480 124.293 122.820 -0.012 0.000 1.898 114 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 114 A C 1.988 179.625 177.584 0.089 0.000 1.181 114 A CA 1.512 53.571 52.037 0.036 0.000 0.620 114 A CB -0.243 18.759 19.000 0.004 0.000 0.819 114 A HN 0.663 nan 8.150 nan 0.000 0.442 115 D N 0.218 120.638 120.400 0.034 0.000 2.123 115 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 115 D C 2.097 178.417 176.300 0.033 0.000 0.992 115 D CA 1.665 55.685 54.000 0.034 0.000 0.833 115 D CB -0.561 40.246 40.800 0.011 0.000 0.954 115 D HN 0.280 nan 8.370 nan 0.000 0.455 116 V N 0.842 120.765 119.914 0.014 0.000 2.261 116 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 116 V C 2.325 178.460 176.094 0.069 0.000 1.047 116 V CA 1.549 63.858 62.300 0.014 0.000 1.015 116 V CB -0.947 30.870 31.823 -0.010 0.000 0.642 116 V HN 0.121 nan 8.190 nan 0.000 0.446 117 Y N 1.423 121.714 120.300 -0.015 0.000 2.151 117 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 117 Y C 2.456 178.361 175.900 0.008 0.000 1.166 117 Y CA 2.334 60.433 58.100 -0.001 0.000 1.163 117 Y CB -0.118 38.338 38.460 -0.008 0.000 0.974 117 Y HN 0.372 nan 8.280 nan 0.000 0.511 118 E N -1.126 119.125 120.200 0.084 0.000 2.385 118 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 118 E C 1.838 178.420 176.600 -0.030 0.000 1.013 118 E CA 0.729 57.135 56.400 0.010 0.000 0.866 118 E CB -0.009 29.756 29.700 0.109 0.000 0.832 118 E HN 0.480 nan 8.360 nan 0.000 0.500 119 M N 0.413 120.005 119.600 -0.013 0.000 2.334 119 M HA -0.035 4.445 4.480 -0.000 0.000 0.266 119 M C 1.542 177.834 176.300 -0.014 0.000 1.082 119 M CA 1.389 56.687 55.300 -0.004 0.000 1.141 119 M CB 0.457 33.064 32.600 0.010 0.000 1.380 119 M HN -0.190 nan 8.290 nan 0.000 0.440 120 Q N 0.083 119.861 119.800 -0.037 0.000 2.378 120 Q HA -0.024 4.316 4.340 -0.000 0.000 0.205 120 Q C 1.896 177.840 176.000 -0.094 0.000 0.954 120 Q CA 0.885 56.669 55.803 -0.032 0.000 0.901 120 Q CB -0.317 28.411 28.738 -0.016 0.000 0.981 120 Q HN 0.590 nan 8.270 nan 0.000 0.483 121 Q N 0.232 119.930 119.800 -0.171 0.000 2.033 121 Q HA -0.055 4.285 4.340 -0.000 0.000 0.196 121 Q C 1.696 177.642 176.000 -0.090 0.000 0.970 121 Q CA 0.751 56.435 55.803 -0.199 0.000 0.828 121 Q CB 0.098 28.651 28.738 -0.308 0.000 0.895 121 Q HN 0.360 nan 8.270 nan 0.000 0.440 122 E N 0.874 121.040 120.200 -0.057 0.000 2.268 122 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 122 E C 1.571 178.164 176.600 -0.011 0.000 0.995 122 E CA 0.561 56.948 56.400 -0.022 0.000 0.836 122 E CB -0.202 29.495 29.700 -0.006 0.000 0.763 122 E HN 0.331 nan 8.360 nan 0.000 0.491 123 N N 0.641 119.337 118.700 -0.008 0.000 2.171 123 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 123 N C 1.701 177.218 175.510 0.010 0.000 1.021 123 N CA 1.318 54.376 53.050 0.012 0.000 0.854 123 N CB -0.015 38.496 38.487 0.039 0.000 0.994 123 N HN 0.096 nan 8.380 nan 0.000 0.426 124 A N 0.338 123.157 122.820 -0.001 0.000 2.019 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 124 A C 2.154 179.736 177.584 -0.003 0.000 1.164 124 A CA 1.022 53.060 52.037 0.002 0.000 0.644 124 A CB -0.466 18.525 19.000 -0.015 0.000 0.805 124 A HN 0.290 nan 8.150 nan 0.000 0.449 125 R N -1.265 119.228 120.500 -0.011 0.000 2.115 125 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 125 R C 1.907 178.205 176.300 -0.004 0.000 1.100 125 R CA 1.085 57.180 56.100 -0.008 0.000 0.980 125 R CB -0.211 30.083 30.300 -0.010 0.000 0.875 125 R HN 0.480 nan 8.270 nan 0.000 0.445 126 L N -0.491 120.730 121.223 -0.004 0.000 2.179 126 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 126 L C 1.949 178.812 176.870 -0.013 0.000 1.096 126 L CA 1.660 56.496 54.840 -0.008 0.000 0.779 126 L CB -0.341 41.712 42.059 -0.009 0.000 0.922 126 L HN 0.162 nan 8.230 nan 0.000 0.443 127 G N -1.066 107.731 108.800 -0.005 0.000 2.403 127 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 127 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 127 G C 1.741 176.643 174.900 0.003 0.000 1.154 127 G CA 0.557 45.656 45.100 -0.001 0.000 0.784 127 G HN 0.281 nan 8.290 nan 0.000 0.538 128 R N 0.470 120.973 120.500 0.005 0.000 2.120 128 R HA 0.074 4.414 4.340 -0.000 0.000 0.234 128 R C 2.637 178.939 176.300 0.003 0.000 1.123 128 R CA 1.516 57.620 56.100 0.006 0.000 0.975 128 R CB -0.234 30.069 30.300 0.004 0.000 0.866 128 R HN 0.303 nan 8.270 nan 0.000 0.446 129 A N -0.332 122.488 122.820 -0.001 0.000 2.081 129 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 129 A C 1.786 179.367 177.584 -0.004 0.000 1.158 129 A CA 0.391 52.428 52.037 -0.001 0.000 0.724 129 A CB -0.036 18.964 19.000 -0.001 0.000 0.826 129 A HN 0.165 nan 8.150 nan 0.000 0.463 130 I N 0.087 120.651 120.570 -0.011 0.000 2.277 130 I HA -0.010 4.160 4.170 -0.000 0.000 0.243 130 I C 1.889 178.001 176.117 -0.008 0.000 1.094 130 I CA 0.905 62.194 61.300 -0.018 0.000 1.393 130 I CB -1.641 36.335 38.000 -0.041 0.000 1.078 130 I HN 0.291 nan 8.210 nan 0.000 0.417 140 L N 0.485 121.738 121.223 0.049 0.000 1.994 140 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 140 L C 2.536 179.447 176.870 0.069 0.000 1.071 140 L CA 2.933 57.803 54.840 0.050 0.000 0.745 140 L CB -1.863 40.218 42.059 0.037 0.000 0.892 140 L HN 0.530 nan 8.230 nan 0.000 0.431 141 I N -0.372 120.243 120.570 0.076 0.000 2.142 141 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 141 I C 2.600 178.802 176.117 0.142 0.000 1.078 141 I CA 1.815 63.188 61.300 0.121 0.000 1.343 141 I CB -0.776 37.262 38.000 0.065 0.000 1.046 141 I HN 0.515 nan 8.210 nan 0.000 0.405 142 E N 0.249 120.494 120.200 0.074 0.000 2.114 142 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 142 E C 2.320 178.977 176.600 0.096 0.000 1.008 142 E CA 1.315 57.751 56.400 0.060 0.000 0.810 142 E CB -0.144 29.702 29.700 0.243 0.000 0.739 142 E HN 0.315 nan 8.360 nan 0.000 0.456 143 R N 0.387 120.977 120.500 0.150 0.000 2.092 143 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 143 R C 2.140 178.478 176.300 0.063 0.000 1.119 143 R CA 1.196 57.383 56.100 0.146 0.000 0.970 143 R CB -1.020 29.337 30.300 0.095 0.000 0.864 143 R HN 0.190 nan 8.270 nan 0.000 0.440 144 A N -0.313 122.524 122.820 0.029 0.000 1.948 144 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 144 A C 1.635 179.060 177.584 -0.266 0.000 1.177 144 A CA 1.561 53.524 52.037 -0.122 0.000 0.636 144 A CB -0.569 18.340 19.000 -0.152 0.000 0.815 144 A HN 0.311 nan 8.150 nan 0.000 0.449 145 F N -2.904 116.921 119.950 -0.208 0.000 2.731 145 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 145 F C 1.433 177.052 175.800 -0.301 0.000 1.106 145 F CA -0.026 57.832 58.000 -0.238 0.000 1.329 145 F CB 0.191 39.001 39.000 -0.316 0.000 1.100 145 F HN 0.167 nan 8.300 nan 0.000 0.592 146 F N -0.447 119.574 119.950 0.118 0.000 2.298 146 F HA 0.460 4.987 4.527 -0.000 0.000 0.282 146 F C 1.364 177.178 175.800 0.023 0.000 1.045 146 F CA 0.112 58.127 58.000 0.023 0.000 1.280 146 F CB -0.602 38.360 39.000 -0.063 0.000 1.114 146 F HN -0.277 nan 8.300 nan 0.000 0.546 147 G N -0.379 108.536 108.800 0.192 0.000 2.160 147 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 147 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 147 G C -2.013 172.920 174.900 0.054 0.000 1.335 147 G CA 0.230 45.388 45.100 0.098 0.000 1.249 147 G HN 0.373 nan 8.290 nan 0.000 0.614 148 D N -0.992 119.419 120.400 0.018 0.000 2.734 148 D HA 0.844 5.484 4.640 -0.000 0.000 0.224 148 D C 0.554 176.841 176.300 -0.021 0.000 1.222 148 D CA 0.030 54.029 54.000 -0.001 0.000 0.761 148 D CB 0.451 41.248 40.800 -0.005 0.000 1.569 148 D HN 1.508 nan 8.370 nan 0.000 0.477 149 L N -0.656 120.557 121.223 -0.016 0.000 2.420 149 L HA 0.892 5.232 4.340 -0.000 0.000 0.198 149 L C 2.469 179.320 176.870 -0.032 0.000 1.165 149 L CA 0.968 55.795 54.840 -0.021 0.000 0.863 149 L CB -0.891 41.160 42.059 -0.013 0.000 1.371 149 L HN 1.569 nan 8.230 nan 0.000 0.536 150 T N -2.549 111.988 114.554 -0.028 0.000 3.324 150 T HA 0.399 4.749 4.350 -0.000 0.000 0.250 150 T C 1.279 175.964 174.700 -0.025 0.000 1.059 150 T CA 1.342 63.423 62.100 -0.031 0.000 0.951 150 T CB -1.481 67.372 68.868 -0.025 0.000 1.030 150 T HN 1.587 nan 8.240 nan 0.000 0.576 151 H N -0.630 118.427 119.070 -0.022 0.000 2.592 151 H HA 0.705 5.261 4.556 -0.000 0.000 0.265 151 H C 1.298 176.617 175.328 -0.015 0.000 0.955 151 H CA 0.793 56.831 56.048 -0.015 0.000 1.175 151 H CB 0.083 29.838 29.762 -0.011 0.000 1.433 151 H HN 0.865 nan 8.280 nan 0.000 0.537 152 R N 0.231 120.718 120.500 -0.022 0.000 2.670 152 R HA 0.743 5.083 4.340 -0.000 0.000 0.289 152 R C -0.610 175.676 176.300 -0.023 0.000 0.965 152 R CA -0.072 56.018 56.100 -0.017 0.000 0.899 152 R CB -0.079 30.213 30.300 -0.013 0.000 1.173 152 R HN 1.101 nan 8.270 nan 0.000 0.456 153 E N 1.326 121.519 120.200 -0.012 0.000 2.518 153 E HA 0.574 4.924 4.350 -0.000 0.000 0.240 153 E C 0.827 177.431 176.600 0.006 0.000 0.996 153 E CA 0.058 56.453 56.400 -0.008 0.000 0.768 153 E CB 0.674 30.371 29.700 -0.005 0.000 1.329 153 E HN 1.769 nan 8.360 nan 0.000 0.408 154 L N 0.340 121.571 121.223 0.014 0.000 2.291 154 L HA 0.522 4.862 4.340 -0.000 0.000 0.214 154 L C 2.680 179.569 176.870 0.032 0.000 1.120 154 L CA 2.240 57.096 54.840 0.027 0.000 0.799 154 L CB -1.034 41.049 42.059 0.041 0.000 0.925 154 L HN 1.054 nan 8.230 nan 0.000 0.446 155 A N -0.537 122.305 122.820 0.036 0.000 2.225 155 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 155 A C 2.643 180.242 177.584 0.024 0.000 1.164 155 A CA 1.708 53.767 52.037 0.037 0.000 0.710 155 A CB -0.656 18.369 19.000 0.042 0.000 0.780 155 A HN 1.168 nan 8.150 nan 0.000 0.473 156 A N -0.965 121.866 122.820 0.018 0.000 1.855 156 A HA 0.265 4.585 4.320 -0.000 0.000 0.213 156 A C 2.037 179.630 177.584 0.014 0.000 1.195 156 A CA 2.034 54.079 52.037 0.014 0.000 0.610 156 A CB -0.593 18.413 19.000 0.010 0.000 0.837 156 A HN 0.645 nan 8.150 nan 0.000 0.444 157 E N -1.738 118.471 120.200 0.015 0.000 2.184 157 E HA 0.331 4.681 4.350 -0.000 0.000 0.194 157 E C 1.804 178.413 176.600 0.015 0.000 0.978 157 E CA 0.882 57.290 56.400 0.013 0.000 0.998 157 E CB -1.605 28.102 29.700 0.012 0.000 1.240 157 E HN 0.867 nan 8.360 nan 0.000 0.492 158 T N 1.587 116.151 114.554 0.017 0.000 3.950 158 T HA 0.325 4.675 4.350 -0.000 0.000 0.269 158 T C 1.052 175.764 174.700 0.020 0.000 1.098 158 T CA 0.604 62.715 62.100 0.018 0.000 1.892 158 T CB -1.813 67.068 68.868 0.022 0.000 1.053 158 T HN 0.693 nan 8.240 nan 0.000 0.558 159 G N 0.866 109.676 108.800 0.017 0.000 2.778 159 G HA2 0.430 4.390 3.960 -0.000 0.000 0.287 159 G HA3 0.430 4.390 3.960 -0.000 0.000 0.287 159 G C 0.575 175.484 174.900 0.016 0.000 0.747 159 G CA -0.543 44.568 45.100 0.018 0.000 1.961 159 G HN 0.671 nan 8.290 nan 0.000 0.539 160 L N 3.387 124.619 121.223 0.016 0.000 2.968 160 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 160 L C -1.386 175.492 176.870 0.014 0.000 1.323 160 L CA -0.926 53.921 54.840 0.011 0.000 1.159 160 L CB 0.655 42.717 42.059 0.006 0.000 1.523 160 L HN 0.302 nan 8.230 nan 0.000 0.468 161 P HA 0.132 nan 4.420 nan 0.000 0.220 161 P C -0.097 177.214 177.300 0.019 0.000 1.806 161 P CA -0.148 62.965 63.100 0.022 0.000 0.976 161 P CB -0.161 31.553 31.700 0.025 0.000 1.952 162 L N 0.494 121.727 121.223 0.016 0.000 2.485 162 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 162 L C 1.683 178.565 176.870 0.020 0.000 1.207 162 L CA 0.917 55.766 54.840 0.016 0.000 0.855 162 L CB -0.219 41.847 42.059 0.012 0.000 1.114 162 L HN 0.421 nan 8.230 nan 0.000 0.485 163 G N 1.124 109.936 108.800 0.020 0.000 4.083 163 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.179 163 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.179 163 G C 0.593 175.504 174.900 0.019 0.000 2.061 163 G CA 0.291 45.402 45.100 0.018 0.000 1.122 163 G HN 0.765 nan 8.290 nan 0.000 0.350 164 T N -0.365 114.200 114.554 0.019 0.000 3.170 164 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 164 T C 2.033 176.746 174.700 0.022 0.000 0.992 164 T CA 1.119 63.231 62.100 0.020 0.000 0.909 164 T CB -0.124 68.755 68.868 0.019 0.000 1.133 164 T HN 1.524 nan 8.240 nan 0.000 0.530 165 I N 0.455 121.039 120.570 0.023 0.000 2.852 165 I HA 0.300 4.470 4.170 -0.000 0.000 0.264 165 I C 2.410 178.546 176.117 0.032 0.000 1.179 165 I CA 1.248 62.565 61.300 0.028 0.000 1.480 165 I CB -0.602 37.416 38.000 0.029 0.000 1.111 165 I HN 0.377 nan 8.210 nan 0.000 0.441 166 K N 1.201 121.619 120.400 0.029 0.000 1.973 166 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 166 K C 2.646 179.262 176.600 0.027 0.000 1.045 166 K CA 1.812 58.116 56.287 0.029 0.000 0.937 166 K CB -0.374 32.141 32.500 0.026 0.000 0.721 166 K HN 0.608 nan 8.250 nan 0.000 0.438 167 S N 1.094 116.808 115.700 0.024 0.000 2.428 167 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 167 S C 2.222 176.839 174.600 0.028 0.000 1.014 167 S CA 1.441 59.655 58.200 0.023 0.000 0.957 167 S CB -0.617 62.595 63.200 0.021 0.000 0.784 167 S HN 0.333 nan 8.310 nan 0.000 0.499 168 R N 1.535 122.053 120.500 0.029 0.000 2.075 168 R HA 0.082 4.422 4.340 -0.000 0.000 0.230 168 R C 2.157 178.480 176.300 0.039 0.000 1.140 168 R CA 1.650 57.770 56.100 0.034 0.000 0.928 168 R CB -1.716 28.602 30.300 0.030 0.000 0.834 168 R HN 0.648 nan 8.270 nan 0.000 0.429 169 I N 0.006 120.599 120.570 0.037 0.000 2.248 169 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 169 I C 2.734 178.873 176.117 0.036 0.000 1.107 169 I CA 1.228 62.552 61.300 0.040 0.000 1.373 169 I CB -0.324 37.700 38.000 0.040 0.000 1.055 169 I HN 0.211 nan 8.210 nan 0.000 0.418 170 R N 1.178 121.695 120.500 0.030 0.000 2.236 170 R HA -0.012 4.328 4.340 -0.000 0.000 0.208 170 R C 1.967 178.281 176.300 0.022 0.000 1.036 170 R CA 1.138 57.251 56.100 0.021 0.000 1.001 170 R CB -0.525 29.785 30.300 0.018 0.000 0.896 170 R HN 0.467 nan 8.270 nan 0.000 0.464 171 L N -1.276 119.967 121.223 0.035 0.000 2.185 171 L HA 0.286 4.626 4.340 -0.000 0.000 0.198 171 L C 2.571 179.480 176.870 0.064 0.000 1.079 171 L CA 1.633 56.498 54.840 0.042 0.000 0.780 171 L CB -1.927 40.158 42.059 0.044 0.000 0.955 171 L HN 0.220 nan 8.230 nan 0.000 0.462 172 A N -0.006 122.869 122.820 0.092 0.000 1.929 172 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 172 A C 2.413 180.071 177.584 0.124 0.000 1.211 172 A CA 2.284 54.423 52.037 0.170 0.000 0.657 172 A CB -0.905 18.201 19.000 0.177 0.000 0.827 172 A HN 0.693 nan 8.150 nan 0.000 0.462 173 L N -1.186 120.056 121.223 0.031 0.000 1.994 173 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 173 L C 2.440 179.265 176.870 -0.074 0.000 1.071 173 L CA 1.775 56.581 54.840 -0.057 0.000 0.745 173 L CB -0.670 41.362 42.059 -0.045 0.000 0.892 173 L HN 0.341 nan 8.230 nan 0.000 0.431 174 D N -0.087 120.298 120.400 -0.024 0.000 2.133 174 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 174 D C 1.605 177.896 176.300 -0.015 0.000 0.997 174 D CA 1.336 55.322 54.000 -0.022 0.000 0.840 174 D CB 0.060 40.861 40.800 0.001 0.000 0.947 174 D HN 0.211 nan 8.370 nan 0.000 0.452 175 R N 0.000 120.524 120.500 0.040 0.000 2.786 175 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 175 R CA 0.000 56.166 56.100 0.111 0.000 0.921 175 R CB 0.000 30.420 30.300 0.200 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535