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 2fbl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEIERKFLVA TFPDGELHAV PLRQGYLTTP TDSIELRLRQ QGTEYFMTLK DATA SEQUENCE SXXXXXXQEY EIQIDVTQFE MLWPATEGRR VEKTRYSGKL PDGQLFELDV DATA SEQUENCE FAGHLSPLML VEVEFLSEDA AQAFIPPPWF GEEVTEDKRY KNKALALSIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.110 62.100 0.016 0.000 1.349 2 T CB 0.000 68.875 68.868 0.011 0.000 0.612 3 E N 1.003 121.218 120.200 0.025 0.000 2.437 3 E HA 0.227 4.577 4.350 0.002 0.000 0.263 3 E C -0.870 175.764 176.600 0.057 0.000 1.030 3 E CA -0.080 56.342 56.400 0.036 0.000 0.934 3 E CB 0.678 30.392 29.700 0.024 0.000 0.943 3 E HN 0.387 nan 8.360 nan 0.000 0.444 4 I N 2.055 122.678 120.570 0.089 0.000 2.354 4 I HA 0.161 4.332 4.170 0.002 0.000 0.292 4 I C -0.397 175.862 176.117 0.236 0.000 0.989 4 I CA -0.363 61.023 61.300 0.143 0.000 1.188 4 I CB 1.008 39.092 38.000 0.140 0.000 1.342 4 I HN 0.682 nan 8.210 nan 0.000 0.457 5 E N 6.919 127.254 120.200 0.225 0.000 2.372 5 E HA 0.644 4.995 4.350 0.002 0.000 0.279 5 E C -1.401 175.327 176.600 0.213 0.000 0.946 5 E CA -1.128 55.390 56.400 0.196 0.000 0.769 5 E CB 1.909 31.649 29.700 0.067 0.000 1.230 5 E HN 0.414 nan 8.360 nan 0.000 0.442 6 R N 1.169 121.827 120.500 0.264 0.000 2.750 6 R HA 0.518 4.859 4.340 0.002 0.000 0.281 6 R C -0.846 175.457 176.300 0.006 0.000 0.972 6 R CA -1.033 55.133 56.100 0.110 0.000 0.912 6 R CB 2.578 33.038 30.300 0.267 0.000 1.187 6 R HN 0.493 nan 8.270 nan 0.000 0.464 7 K N 2.594 122.824 120.400 -0.283 0.000 2.371 7 K HA 0.494 4.815 4.320 0.002 0.000 0.251 7 K C -1.527 174.768 176.600 -0.508 0.000 0.934 7 K CA -0.464 55.704 56.287 -0.198 0.000 0.798 7 K CB 1.181 33.620 32.500 -0.101 0.000 1.204 7 K HN 0.371 nan 8.250 nan 0.000 0.427 8 F N 2.546 122.403 119.950 -0.156 0.000 2.588 8 F HA 0.405 4.933 4.527 0.001 0.000 0.314 8 F C 0.153 175.815 175.800 -0.229 0.000 1.069 8 F CA -1.186 56.703 58.000 -0.184 0.000 0.931 8 F CB 1.215 40.106 39.000 -0.182 0.000 1.260 8 F HN 0.209 nan 8.300 nan 0.000 0.465 9 L N 1.538 122.747 121.223 -0.024 0.000 2.473 9 L HA 0.273 4.613 4.340 0.002 0.000 0.265 9 L C -0.409 176.469 176.870 0.013 0.000 1.243 9 L CA -0.459 54.366 54.840 -0.024 0.000 0.822 9 L CB 0.109 42.150 42.059 -0.029 0.000 1.101 9 L HN 0.281 nan 8.230 nan 0.000 0.507 10 V N 0.700 120.650 119.914 0.060 0.000 2.448 10 V HA 0.336 4.456 4.120 0.002 0.000 0.295 10 V C 0.662 176.849 176.094 0.155 0.000 1.025 10 V CA -0.048 62.316 62.300 0.108 0.000 0.859 10 V CB 1.310 33.234 31.823 0.169 0.000 0.988 10 V HN 0.960 nan 8.190 nan 0.000 0.431 11 A N 3.892 126.823 122.820 0.184 0.000 1.911 11 A HA 0.263 4.584 4.320 0.002 0.000 0.212 11 A C 0.994 178.687 177.584 0.181 0.000 1.189 11 A CA 0.823 52.956 52.037 0.161 0.000 0.639 11 A CB 0.210 19.295 19.000 0.141 0.000 0.839 11 A HN 0.670 nan 8.150 nan 0.000 0.449 12 T N -0.821 113.881 114.554 0.247 0.000 2.928 12 T HA 0.440 4.791 4.350 0.002 0.000 0.296 12 T C -0.951 173.837 174.700 0.147 0.000 1.000 12 T CA -0.457 61.756 62.100 0.189 0.000 0.989 12 T CB 1.129 70.094 68.868 0.162 0.000 1.005 12 T HN 0.224 nan 8.240 nan 0.000 0.442 13 F N 6.657 126.576 119.950 -0.051 0.000 2.608 13 F HA 0.282 4.810 4.527 0.001 0.000 0.380 13 F C -1.473 174.085 175.800 -0.404 0.000 1.083 13 F CA -1.095 56.787 58.000 -0.197 0.000 1.266 13 F CB 0.618 39.519 39.000 -0.164 0.000 1.076 13 F HN 0.304 nan 8.300 nan 0.000 0.574 14 P HA 0.148 nan 4.420 nan 0.000 0.276 14 P C -1.336 175.626 177.300 -0.562 0.000 1.252 14 P CA -0.451 61.952 63.100 -1.163 0.000 0.802 14 P CB 1.088 31.669 31.700 -1.863 0.000 1.035 15 D N -1.066 119.109 120.400 -0.374 0.000 2.511 15 D HA 0.562 5.203 4.640 0.002 0.000 0.276 15 D C 0.621 176.835 176.300 -0.143 0.000 1.220 15 D CA -0.386 53.511 54.000 -0.173 0.000 1.077 15 D CB -0.100 40.642 40.800 -0.097 0.000 1.126 15 D HN 0.724 nan 8.370 nan 0.000 0.583 16 G N -1.250 107.515 108.800 -0.059 0.000 2.566 16 G HA2 -0.062 3.899 3.960 0.002 0.000 0.599 16 G HA3 -0.062 3.899 3.960 0.002 0.000 0.599 16 G C -0.923 173.977 174.900 0.001 0.000 1.292 16 G CA -0.371 44.719 45.100 -0.017 0.000 0.922 16 G HN 0.805 nan 8.290 nan 0.000 0.514 17 E N -0.208 120.003 120.200 0.017 0.000 2.217 17 E HA 0.475 4.826 4.350 0.002 0.000 0.279 17 E C -0.182 176.433 176.600 0.026 0.000 1.068 17 E CA -0.239 56.175 56.400 0.023 0.000 0.882 17 E CB 0.154 29.864 29.700 0.016 0.000 1.039 17 E HN 0.458 nan 8.360 nan 0.000 0.418 18 L N 4.638 125.901 121.223 0.066 0.000 2.386 18 L HA 0.339 4.680 4.340 0.002 0.000 0.271 18 L C -0.124 176.874 176.870 0.215 0.000 0.993 18 L CA -0.885 54.030 54.840 0.124 0.000 0.819 18 L CB 1.947 44.091 42.059 0.142 0.000 1.294 18 L HN 0.563 nan 8.230 nan 0.000 0.414 19 H N 2.793 121.919 119.070 0.093 0.000 2.476 19 H HA 0.644 5.201 4.556 0.001 0.000 0.328 19 H C -1.134 174.221 175.328 0.046 0.000 1.073 19 H CA -0.631 55.452 56.048 0.059 0.000 1.229 19 H CB 1.883 31.636 29.762 -0.014 0.000 1.432 19 H HN 0.756 nan 8.280 nan 0.000 0.477 20 A N 5.111 127.606 122.820 -0.541 0.000 2.305 20 A HA 0.529 4.850 4.320 0.002 0.000 0.322 20 A C -0.885 176.295 177.584 -0.673 0.000 1.187 20 A CA -0.596 51.067 52.037 -0.622 0.000 0.825 20 A CB 1.028 19.756 19.000 -0.452 0.000 1.164 20 A HN 0.455 nan 8.150 nan 0.000 0.498 21 V N 5.119 124.713 119.914 -0.533 0.000 2.482 21 V HA 0.432 4.553 4.120 0.002 0.000 0.295 21 V C -2.403 173.506 176.094 -0.308 0.000 1.026 21 V CA -1.361 60.723 62.300 -0.360 0.000 0.856 21 V CB 2.056 33.732 31.823 -0.245 0.000 1.001 21 V HN 0.883 nan 8.190 nan 0.000 0.424 22 P HA 0.480 nan 4.420 nan 0.000 0.279 22 P C -1.276 175.915 177.300 -0.181 0.000 1.239 22 P CA -0.234 62.742 63.100 -0.208 0.000 0.789 22 P CB 1.591 33.190 31.700 -0.169 0.000 0.933 23 L N 3.558 124.691 121.223 -0.149 0.000 2.422 23 L HA 0.592 4.933 4.340 0.002 0.000 0.264 23 L C 0.398 177.237 176.870 -0.051 0.000 0.984 23 L CA -0.718 54.055 54.840 -0.112 0.000 0.819 23 L CB 2.680 44.684 42.059 -0.092 0.000 1.330 23 L HN 0.308 nan 8.230 nan 0.000 0.410 24 R N 2.219 122.701 120.500 -0.031 0.000 2.538 24 R HA 0.516 4.857 4.340 0.002 0.000 0.292 24 R C -1.329 175.117 176.300 0.244 0.000 1.008 24 R CA -0.761 55.382 56.100 0.071 0.000 0.896 24 R CB 2.606 32.783 30.300 -0.204 0.000 1.187 24 R HN 0.660 nan 8.270 nan 0.000 0.440 25 Q N 0.790 120.852 119.800 0.437 0.000 2.495 25 Q HA 0.860 5.201 4.340 0.002 0.000 0.287 25 Q C -0.964 175.293 176.000 0.427 0.000 1.078 25 Q CA -1.008 55.040 55.803 0.407 0.000 0.793 25 Q CB 2.533 31.374 28.738 0.172 0.000 1.459 25 Q HN 0.645 nan 8.270 nan 0.000 0.422 26 G N 0.188 109.086 108.800 0.162 0.000 2.616 26 G HA2 0.445 4.405 3.960 0.002 0.000 0.294 26 G HA3 0.445 4.405 3.960 0.002 0.000 0.294 26 G C -2.148 172.613 174.900 -0.231 0.000 1.489 26 G CA -0.728 44.340 45.100 -0.052 0.000 0.836 26 G HN 0.397 nan 8.290 nan 0.000 0.527 27 Y N 1.067 121.368 120.300 0.002 0.000 2.328 27 Y HA 0.402 4.953 4.550 0.002 0.000 0.337 27 Y C 1.567 177.447 175.900 -0.034 0.000 1.008 27 Y CA -0.643 57.462 58.100 0.010 0.000 1.129 27 Y CB 1.920 40.388 38.460 0.013 0.000 1.185 27 Y HN 0.354 nan 8.280 nan 0.000 0.476 28 L N 1.530 122.815 121.223 0.102 0.000 2.240 28 L HA -0.012 4.328 4.340 0.002 0.000 0.211 28 L C 1.029 177.935 176.870 0.059 0.000 1.106 28 L CA 0.614 55.480 54.840 0.042 0.000 0.793 28 L CB -0.349 41.724 42.059 0.024 0.000 0.927 28 L HN 0.643 nan 8.230 nan 0.000 0.446 29 T N -3.128 111.493 114.554 0.111 0.000 2.912 29 T HA 0.411 4.762 4.350 0.002 0.000 0.280 29 T C 0.057 174.786 174.700 0.049 0.000 0.989 29 T CA -0.607 61.537 62.100 0.074 0.000 0.995 29 T CB 1.783 70.702 68.868 0.085 0.000 1.077 29 T HN -0.145 nan 8.240 nan 0.000 0.531 30 T N 2.397 116.953 114.554 0.002 0.000 2.895 30 T HA 0.419 4.770 4.350 0.002 0.000 0.283 30 T C -1.815 172.855 174.700 -0.050 0.000 1.014 30 T CA -1.465 60.613 62.100 -0.038 0.000 1.037 30 T CB 1.433 70.282 68.868 -0.030 0.000 1.006 30 T HN 0.350 nan 8.240 nan 0.000 0.468 31 P HA -0.104 nan 4.420 nan 0.000 0.220 31 P C 1.470 178.745 177.300 -0.042 0.000 1.144 31 P CA 0.992 64.044 63.100 -0.080 0.000 0.800 31 P CB -0.190 31.452 31.700 -0.097 0.000 0.772 32 T N -5.444 109.090 114.554 -0.033 0.000 3.148 32 T HA 0.027 4.378 4.350 0.002 0.000 0.253 32 T C 0.609 175.304 174.700 -0.009 0.000 1.134 32 T CA -0.062 62.026 62.100 -0.020 0.000 1.051 32 T CB -0.612 68.244 68.868 -0.019 0.000 0.959 32 T HN -0.027 nan 8.240 nan 0.000 0.525 33 D N 2.343 122.739 120.400 -0.006 0.000 2.361 33 D HA 0.166 4.807 4.640 0.002 0.000 0.239 33 D C 1.518 177.825 176.300 0.012 0.000 1.200 33 D CA 0.213 54.216 54.000 0.005 0.000 0.915 33 D CB 1.239 42.047 40.800 0.013 0.000 1.170 33 D HN 0.340 nan 8.370 nan 0.000 0.444 34 S N -0.084 115.625 115.700 0.016 0.000 2.453 34 S HA -0.033 4.438 4.470 0.002 0.000 0.231 34 S C 1.057 175.677 174.600 0.033 0.000 1.005 34 S CA 0.347 58.559 58.200 0.021 0.000 0.949 34 S CB -0.449 62.763 63.200 0.019 0.000 0.774 34 S HN 0.541 nan 8.310 nan 0.000 0.510 35 I N -2.166 118.428 120.570 0.039 0.000 3.042 35 I HA 0.646 4.817 4.170 0.002 0.000 0.310 35 I C -0.883 175.277 176.117 0.071 0.000 1.117 35 I CA -1.202 60.134 61.300 0.059 0.000 1.003 35 I CB 2.127 40.161 38.000 0.058 0.000 1.228 35 I HN -0.030 nan 8.210 nan 0.000 0.443 36 E N 3.080 123.340 120.200 0.100 0.000 2.145 36 E HA 0.511 4.862 4.350 0.002 0.000 0.270 36 E C -2.043 174.655 176.600 0.163 0.000 0.906 36 E CA -0.780 55.708 56.400 0.147 0.000 0.761 36 E CB 2.182 31.984 29.700 0.169 0.000 1.116 36 E HN 0.642 nan 8.360 nan 0.000 0.408 37 L N 5.081 126.406 121.223 0.171 0.000 2.349 37 L HA 0.499 4.840 4.340 0.002 0.000 0.278 37 L C -0.938 176.002 176.870 0.116 0.000 0.996 37 L CA -0.336 54.581 54.840 0.128 0.000 0.825 37 L CB 1.428 43.539 42.059 0.087 0.000 1.243 37 L HN 0.569 nan 8.230 nan 0.000 0.412 38 R N 4.465 125.002 120.500 0.062 0.000 2.670 38 R HA 0.736 5.077 4.340 0.002 0.000 0.289 38 R C -1.757 174.566 176.300 0.039 0.000 0.965 38 R CA -0.691 55.358 56.100 -0.085 0.000 0.899 38 R CB 1.423 31.594 30.300 -0.215 0.000 1.173 38 R HN 0.672 nan 8.270 nan 0.000 0.456 39 L N 4.647 125.919 121.223 0.081 0.000 2.329 39 L HA 0.626 4.967 4.340 0.002 0.000 0.279 39 L C -0.398 176.727 176.870 0.425 0.000 1.014 39 L CA -0.835 54.176 54.840 0.286 0.000 0.814 39 L CB 1.711 43.920 42.059 0.250 0.000 1.257 39 L HN 0.693 nan 8.230 nan 0.000 0.424 40 R N 2.800 123.599 120.500 0.498 0.000 2.651 40 R HA 0.472 4.813 4.340 0.002 0.000 0.278 40 R C -1.484 174.909 176.300 0.154 0.000 1.010 40 R CA -0.873 55.443 56.100 0.360 0.000 0.896 40 R CB 2.188 32.612 30.300 0.205 0.000 1.211 40 R HN 0.585 nan 8.270 nan 0.000 0.456 41 Q N 2.855 122.572 119.800 -0.138 0.000 2.322 41 Q HA 0.227 4.568 4.340 0.002 0.000 0.265 41 Q C -1.182 174.624 176.000 -0.324 0.000 0.985 41 Q CA -0.602 54.868 55.803 -0.555 0.000 0.849 41 Q CB 1.847 30.094 28.738 -0.819 0.000 1.274 41 Q HN 0.700 nan 8.270 nan 0.000 0.449 42 Q N 3.353 122.949 119.800 -0.341 0.000 2.523 42 Q HA 0.276 4.617 4.340 0.002 0.000 0.251 42 Q C 0.499 176.339 176.000 -0.267 0.000 1.033 42 Q CA 0.156 55.846 55.803 -0.188 0.000 0.746 42 Q CB 1.638 30.359 28.738 -0.029 0.000 1.189 42 Q HN 1.053 nan 8.270 nan 0.000 0.508 43 G N 2.373 111.014 108.800 -0.266 0.000 2.774 43 G HA2 -0.460 3.501 3.960 0.002 0.000 0.342 43 G HA3 -0.460 3.501 3.960 0.002 0.000 0.342 43 G C 0.864 175.540 174.900 -0.374 0.000 1.185 43 G CA 1.348 46.292 45.100 -0.259 0.000 0.956 43 G HN 0.508 nan 8.290 nan 0.000 0.561 44 T N 1.575 115.923 114.554 -0.343 0.000 3.086 44 T HA 0.417 4.768 4.350 0.002 0.000 0.250 44 T C 0.605 174.981 174.700 -0.539 0.000 1.074 44 T CA 1.431 63.327 62.100 -0.341 0.000 0.988 44 T CB -0.179 68.593 68.868 -0.160 0.000 0.988 44 T HN 0.556 nan 8.240 nan 0.000 0.530 45 E N -0.195 119.555 120.200 -0.750 0.000 2.336 45 E HA 0.517 4.868 4.350 0.002 0.000 0.267 45 E C -1.794 174.088 176.600 -1.196 0.000 0.906 45 E CA -0.912 55.037 56.400 -0.753 0.000 0.781 45 E CB 1.967 31.449 29.700 -0.364 0.000 1.261 45 E HN 0.260 nan 8.360 nan 0.000 0.436 46 Y N 0.163 119.996 120.300 -0.779 0.000 2.457 46 Y HA 0.509 5.060 4.550 0.002 0.000 0.343 46 Y C -0.913 174.508 175.900 -0.797 0.000 0.994 46 Y CA -0.802 56.915 58.100 -0.639 0.000 1.031 46 Y CB 1.369 39.547 38.460 -0.470 0.000 1.246 46 Y HN 0.373 nan 8.280 nan 0.000 0.449 47 F N 2.495 122.538 119.950 0.155 0.000 2.588 47 F HA 0.618 5.146 4.527 0.001 0.000 0.310 47 F C -0.418 175.498 175.800 0.193 0.000 1.082 47 F CA -0.967 57.117 58.000 0.140 0.000 0.929 47 F CB 2.283 41.323 39.000 0.067 0.000 1.254 47 F HN 0.320 nan 8.300 nan 0.000 0.455 48 M N 1.913 121.715 119.600 0.337 0.000 2.311 48 M HA 0.573 5.054 4.480 0.002 0.000 0.325 48 M C -1.437 174.992 176.300 0.215 0.000 1.061 48 M CA -0.066 55.379 55.300 0.243 0.000 0.957 48 M CB 1.666 34.371 32.600 0.175 0.000 1.646 48 M HN 0.672 nan 8.290 nan 0.000 0.434 49 T N 5.356 120.012 114.554 0.170 0.000 2.807 49 T HA 0.547 4.898 4.350 0.002 0.000 0.279 49 T C -1.199 173.590 174.700 0.149 0.000 0.993 49 T CA -0.594 61.597 62.100 0.151 0.000 0.970 49 T CB 1.432 70.366 68.868 0.110 0.000 0.950 49 T HN 0.696 nan 8.240 nan 0.000 0.441 50 L N 3.645 124.979 121.223 0.186 0.000 2.333 50 L HA 0.626 4.967 4.340 0.002 0.000 0.280 50 L C -0.804 176.208 176.870 0.238 0.000 1.004 50 L CA -0.628 54.325 54.840 0.188 0.000 0.820 50 L CB 0.920 43.063 42.059 0.140 0.000 1.247 50 L HN 0.473 nan 8.230 nan 0.000 0.416 51 K N 3.232 123.739 120.400 0.177 0.000 2.316 51 K HA 0.646 4.967 4.320 0.002 0.000 0.251 51 K C -1.038 175.640 176.600 0.130 0.000 0.934 51 K CA -0.697 55.678 56.287 0.147 0.000 0.802 51 K CB 2.281 34.849 32.500 0.114 0.000 1.171 51 K HN 0.675 nan 8.250 nan 0.000 0.426 60 E N 1.649 121.698 120.200 -0.252 0.000 2.272 60 E HA 0.585 4.936 4.350 0.002 0.000 0.269 60 E C -1.744 174.684 176.600 -0.287 0.000 0.877 60 E CA -0.431 55.898 56.400 -0.117 0.000 0.755 60 E CB 1.338 31.006 29.700 -0.055 0.000 1.192 60 E HN 0.507 nan 8.360 nan 0.000 0.422 61 Y N 1.519 121.842 120.300 0.037 0.000 2.425 61 Y HA 0.376 4.928 4.550 0.002 0.000 0.344 61 Y C -0.315 175.617 175.900 0.054 0.000 0.969 61 Y CA -0.888 57.237 58.100 0.042 0.000 1.052 61 Y CB 2.231 40.719 38.460 0.046 0.000 1.215 61 Y HN 0.493 nan 8.280 nan 0.000 0.451 62 E N 4.569 124.887 120.200 0.198 0.000 2.246 62 E HA 0.596 4.947 4.350 0.002 0.000 0.266 62 E C -1.607 175.119 176.600 0.209 0.000 0.880 62 E CA -0.830 55.675 56.400 0.176 0.000 0.762 62 E CB 1.435 31.186 29.700 0.083 0.000 1.180 62 E HN 0.693 nan 8.360 nan 0.000 0.416 63 I N 0.905 121.617 120.570 0.238 0.000 2.474 63 I HA 0.448 4.619 4.170 0.002 0.000 0.294 63 I C -0.364 175.921 176.117 0.280 0.000 1.005 63 I CA -1.021 60.410 61.300 0.219 0.000 1.113 63 I CB 1.817 39.903 38.000 0.142 0.000 1.289 63 I HN 0.452 nan 8.210 nan 0.000 0.436 64 Q N 6.026 125.965 119.800 0.232 0.000 2.314 64 Q HA 0.544 4.885 4.340 0.002 0.000 0.258 64 Q C -0.778 175.203 176.000 -0.031 0.000 0.954 64 Q CA -0.391 55.410 55.803 -0.004 0.000 0.890 64 Q CB 1.139 29.854 28.738 -0.039 0.000 1.210 64 Q HN 0.789 nan 8.270 nan 0.000 0.410 65 I N -0.464 120.055 120.570 -0.084 0.000 3.002 65 I HA 0.579 4.750 4.170 0.002 0.000 0.310 65 I C -0.733 175.371 176.117 -0.022 0.000 1.087 65 I CA -1.361 59.936 61.300 -0.004 0.000 1.017 65 I CB 1.837 39.877 38.000 0.067 0.000 1.226 65 I HN 0.597 nan 8.210 nan 0.000 0.443 66 D N 1.755 122.134 120.400 -0.035 0.000 2.423 66 D HA 0.138 4.779 4.640 0.002 0.000 0.255 66 D C 0.851 176.986 176.300 -0.276 0.000 1.174 66 D CA -0.630 53.320 54.000 -0.084 0.000 1.008 66 D CB 1.348 42.109 40.800 -0.065 0.000 1.101 66 D HN 0.358 nan 8.370 nan 0.000 0.516 67 V N 0.096 119.736 119.914 -0.456 0.000 2.469 67 V HA -0.228 3.893 4.120 0.002 0.000 0.251 67 V C 1.846 177.736 176.094 -0.339 0.000 1.064 67 V CA 2.606 64.432 62.300 -0.789 0.000 1.066 67 V CB -0.708 30.773 31.823 -0.570 0.000 0.667 67 V HN 0.774 nan 8.190 nan 0.000 0.461 68 T N -0.600 113.844 114.554 -0.183 0.000 2.851 68 T HA -0.157 4.194 4.350 0.002 0.000 0.262 68 T C 1.791 176.455 174.700 -0.059 0.000 1.043 68 T CA 1.597 63.639 62.100 -0.095 0.000 1.140 68 T CB -0.171 68.658 68.868 -0.064 0.000 0.872 68 T HN 0.587 nan 8.240 nan 0.000 0.446 69 Q N -0.009 119.761 119.800 -0.050 0.000 2.096 69 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 69 Q C 2.006 178.014 176.000 0.015 0.000 0.982 69 Q CA 1.546 57.343 55.803 -0.011 0.000 0.850 69 Q CB -0.349 28.393 28.738 0.005 0.000 0.901 69 Q HN 0.520 nan 8.270 nan 0.000 0.422 70 F N 1.740 121.598 119.950 -0.154 0.000 2.075 70 F HA -0.192 4.335 4.527 0.001 0.000 0.297 70 F C 2.057 177.839 175.800 -0.030 0.000 1.113 70 F CA 1.370 59.307 58.000 -0.104 0.000 1.218 70 F CB 0.128 38.959 39.000 -0.282 0.000 0.984 70 F HN -0.035 nan 8.300 nan 0.000 0.472 71 E N 0.107 120.307 120.200 -0.001 0.000 2.274 71 E HA -0.151 4.199 4.350 0.002 0.000 0.194 71 E C 2.255 178.850 176.600 -0.009 0.000 0.996 71 E CA 1.078 57.466 56.400 -0.019 0.000 0.840 71 E CB -0.380 29.328 29.700 0.014 0.000 0.772 71 E HN 0.550 nan 8.360 nan 0.000 0.491 72 M N 0.054 119.639 119.600 -0.025 0.000 2.175 72 M HA -0.095 4.386 4.480 0.002 0.000 0.264 72 M C 2.189 178.473 176.300 -0.027 0.000 1.063 72 M CA 1.249 56.538 55.300 -0.017 0.000 1.119 72 M CB -0.134 32.455 32.600 -0.019 0.000 1.377 72 M HN 0.049 nan 8.290 nan 0.000 0.415 73 L N -1.647 119.543 121.223 -0.055 0.000 2.307 73 L HA -0.097 4.244 4.340 0.002 0.000 0.211 73 L C 2.286 179.106 176.870 -0.084 0.000 1.099 73 L CA 0.270 55.070 54.840 -0.066 0.000 0.816 73 L CB -0.630 41.394 42.059 -0.060 0.000 0.952 73 L HN 0.569 nan 8.230 nan 0.000 0.455 74 W N 3.221 124.283 121.300 -0.397 0.000 2.290 74 W HA -0.235 4.425 4.660 0.000 0.000 0.318 74 W C -0.875 175.531 176.519 -0.188 0.000 1.248 74 W CA 1.858 58.960 57.345 -0.404 0.000 1.263 74 W CB -1.271 27.897 29.460 -0.487 0.000 1.147 74 W HN 0.113 nan 8.180 nan 0.000 0.494 75 P HA -0.120 nan 4.420 nan 0.000 0.223 75 P C 1.066 178.228 177.300 -0.229 0.000 1.144 75 P CA 2.447 65.427 63.100 -0.201 0.000 0.783 75 P CB -0.469 31.193 31.700 -0.064 0.000 0.771 76 A N -0.917 121.786 122.820 -0.196 0.000 2.278 76 A HA 0.030 4.351 4.320 0.002 0.000 0.212 76 A C 1.696 179.163 177.584 -0.194 0.000 1.213 76 A CA 1.113 53.058 52.037 -0.153 0.000 0.840 76 A CB -1.167 17.778 19.000 -0.092 0.000 0.866 76 A HN 0.272 nan 8.150 nan 0.000 0.489 77 T N -2.932 111.413 114.554 -0.348 0.000 3.086 77 T HA 0.168 4.519 4.350 0.002 0.000 0.250 77 T C 0.412 174.895 174.700 -0.361 0.000 1.074 77 T CA -0.076 61.800 62.100 -0.373 0.000 0.988 77 T CB -0.309 68.217 68.868 -0.571 0.000 0.988 77 T HN 0.477 nan 8.240 nan 0.000 0.530 78 E N 0.826 120.826 120.200 -0.333 0.000 2.480 78 E HA 0.352 4.703 4.350 0.002 0.000 0.258 78 E C 1.338 177.849 176.600 -0.148 0.000 0.984 78 E CA 1.079 57.331 56.400 -0.247 0.000 0.930 78 E CB -0.392 29.197 29.700 -0.185 0.000 0.936 78 E HN 0.533 nan 8.360 nan 0.000 0.466 79 G N 4.569 113.302 108.800 -0.112 0.000 2.195 79 G HA2 -0.315 3.646 3.960 0.002 0.000 0.246 79 G HA3 -0.315 3.646 3.960 0.002 0.000 0.246 79 G C 0.456 175.338 174.900 -0.030 0.000 0.984 79 G CA 0.299 45.354 45.100 -0.074 0.000 0.633 79 G HN 0.599 nan 8.290 nan 0.000 0.525 80 R N 0.122 120.610 120.500 -0.020 0.000 2.795 80 R HA 0.425 4.766 4.340 0.002 0.000 0.320 80 R C 0.288 176.670 176.300 0.137 0.000 1.223 80 R CA -0.409 55.738 56.100 0.078 0.000 1.305 80 R CB 0.727 31.088 30.300 0.101 0.000 1.318 80 R HN 0.257 nan 8.270 nan 0.000 0.636 81 R N 0.059 120.625 120.500 0.111 0.000 2.807 81 R HA 0.604 4.945 4.340 0.002 0.000 0.276 81 R C -1.021 175.432 176.300 0.254 0.000 0.979 81 R CA -0.930 55.252 56.100 0.136 0.000 0.928 81 R CB 2.792 33.112 30.300 0.034 0.000 1.191 81 R HN -0.111 nan 8.270 nan 0.000 0.471 82 V N 1.907 122.005 119.914 0.308 0.000 2.531 82 V HA 0.335 4.456 4.120 0.002 0.000 0.301 82 V C -0.772 175.517 176.094 0.326 0.000 1.034 82 V CA -0.671 61.829 62.300 0.334 0.000 0.865 82 V CB 1.893 33.929 31.823 0.355 0.000 0.995 82 V HN 0.735 nan 8.190 nan 0.000 0.424 83 E N 5.009 125.387 120.200 0.297 0.000 2.222 83 E HA 0.737 5.088 4.350 0.002 0.000 0.267 83 E C -1.057 175.598 176.600 0.091 0.000 0.884 83 E CA -0.870 55.651 56.400 0.202 0.000 0.764 83 E CB 2.754 32.595 29.700 0.234 0.000 1.169 83 E HN 0.749 nan 8.360 nan 0.000 0.413 84 K N 0.268 120.641 120.400 -0.046 0.000 2.607 84 K HA 0.434 4.755 4.320 0.002 0.000 0.287 84 K C -1.388 175.093 176.600 -0.199 0.000 0.996 84 K CA -0.811 55.352 56.287 -0.206 0.000 0.876 84 K CB 1.688 33.839 32.500 -0.582 0.000 1.496 84 K HN 0.272 nan 8.250 nan 0.000 0.415 85 T N 1.481 115.905 114.554 -0.217 0.000 2.771 85 T HA 0.336 4.687 4.350 0.002 0.000 0.281 85 T C -0.706 173.786 174.700 -0.346 0.000 0.982 85 T CA -0.590 61.330 62.100 -0.300 0.000 0.978 85 T CB 0.899 69.575 68.868 -0.319 0.000 0.930 85 T HN 0.499 nan 8.240 nan 0.000 0.447 86 R N 2.681 122.959 120.500 -0.369 0.000 2.294 86 R HA 0.418 4.759 4.340 0.002 0.000 0.319 86 R C -1.461 174.638 176.300 -0.334 0.000 0.984 86 R CA -0.528 55.422 56.100 -0.250 0.000 0.861 86 R CB 0.505 30.709 30.300 -0.161 0.000 1.104 86 R HN 0.572 nan 8.270 nan 0.000 0.451 87 Y N 1.666 121.976 120.300 0.017 0.000 2.335 87 Y HA 0.304 4.855 4.550 0.002 0.000 0.338 87 Y C -0.081 175.809 175.900 -0.017 0.000 0.977 87 Y CA -0.395 57.718 58.100 0.021 0.000 1.114 87 Y CB 2.386 40.917 38.460 0.118 0.000 1.182 87 Y HN 0.520 nan 8.280 nan 0.000 0.463 88 S N 2.021 117.753 115.700 0.053 0.000 2.462 88 S HA 0.818 5.289 4.470 0.002 0.000 0.294 88 S C 0.260 174.669 174.600 -0.318 0.000 1.144 88 S CA -0.567 57.553 58.200 -0.132 0.000 1.088 88 S CB 1.302 64.473 63.200 -0.049 0.000 1.009 88 S HN 0.946 nan 8.310 nan 0.000 0.484 89 G N 1.509 109.772 108.800 -0.894 0.000 2.870 89 G HA2 0.706 4.667 3.960 0.002 0.000 0.299 89 G HA3 0.706 4.667 3.960 0.002 0.000 0.299 89 G C -1.725 172.626 174.900 -0.915 0.000 1.324 89 G CA -0.663 43.831 45.100 -1.009 0.000 0.808 89 G HN 0.569 nan 8.290 nan 0.000 0.535 90 K N 0.115 120.308 120.400 -0.344 0.000 2.535 90 K HA 0.448 4.769 4.320 0.002 0.000 0.251 90 K C -0.808 175.999 176.600 0.344 0.000 0.942 90 K CA -0.635 55.671 56.287 0.031 0.000 0.798 90 K CB 1.923 34.419 32.500 -0.007 0.000 1.267 90 K HN 0.424 nan 8.250 nan 0.000 0.434 91 L N 4.639 126.121 121.223 0.431 0.000 2.464 91 L HA 0.194 4.534 4.340 0.002 0.000 0.264 91 L C -1.474 175.523 176.870 0.211 0.000 1.199 91 L CA -1.803 53.257 54.840 0.368 0.000 0.818 91 L CB 0.400 42.643 42.059 0.305 0.000 1.102 91 L HN 0.568 nan 8.230 nan 0.000 0.473 92 P HA -0.165 nan 4.420 nan 0.000 0.217 92 P C 0.479 177.829 177.300 0.083 0.000 1.148 92 P CA 1.182 64.344 63.100 0.104 0.000 0.828 92 P CB 0.147 31.893 31.700 0.078 0.000 0.783 93 D N -2.179 118.276 120.400 0.092 0.000 2.349 93 D HA 0.101 4.742 4.640 0.002 0.000 0.224 93 D C 1.649 178.001 176.300 0.087 0.000 1.029 93 D CA 1.070 55.120 54.000 0.083 0.000 0.879 93 D CB -0.376 40.482 40.800 0.096 0.000 0.906 93 D HN 0.165 nan 8.370 nan 0.000 0.528 94 G N 0.637 109.493 108.800 0.094 0.000 2.175 94 G HA2 -0.300 3.660 3.960 0.002 0.000 0.244 94 G HA3 -0.300 3.660 3.960 0.002 0.000 0.244 94 G C 0.240 175.183 174.900 0.072 0.000 0.982 94 G CA -0.225 44.920 45.100 0.075 0.000 0.641 94 G HN 0.335 nan 8.290 nan 0.000 0.527 95 Q N 0.338 120.196 119.800 0.097 0.000 2.337 95 Q HA 0.621 4.962 4.340 0.002 0.000 0.270 95 Q C 0.941 176.974 176.000 0.056 0.000 1.002 95 Q CA 0.170 55.993 55.803 0.033 0.000 0.888 95 Q CB 0.874 29.595 28.738 -0.027 0.000 1.222 95 Q HN 0.498 nan 8.270 nan 0.000 0.400 96 L N 3.951 125.160 121.223 -0.024 0.000 2.417 96 L HA 0.452 4.793 4.340 0.002 0.000 0.268 96 L C -0.254 176.642 176.870 0.044 0.000 1.158 96 L CA -0.469 54.347 54.840 -0.040 0.000 0.819 96 L CB 0.072 42.082 42.059 -0.082 0.000 1.112 96 L HN 0.632 nan 8.230 nan 0.000 0.458 97 F N -0.273 119.689 119.950 0.020 0.000 2.603 97 F HA 0.701 5.229 4.527 0.002 0.000 0.317 97 F C -0.776 175.052 175.800 0.048 0.000 1.066 97 F CA -0.980 57.041 58.000 0.035 0.000 0.941 97 F CB 1.421 40.502 39.000 0.136 0.000 1.291 97 F HN 0.237 nan 8.300 nan 0.000 0.472 98 E N 2.862 123.253 120.200 0.318 0.000 2.224 98 E HA 0.411 4.762 4.350 0.002 0.000 0.265 98 E C -1.683 175.103 176.600 0.311 0.000 0.878 98 E CA -0.508 56.020 56.400 0.213 0.000 0.759 98 E CB 2.914 32.666 29.700 0.086 0.000 1.164 98 E HN 0.851 nan 8.360 nan 0.000 0.414 99 L N 3.098 124.532 121.223 0.350 0.000 2.319 99 L HA 0.396 4.737 4.340 0.002 0.000 0.281 99 L C -1.136 175.880 176.870 0.243 0.000 1.005 99 L CA -0.651 54.374 54.840 0.308 0.000 0.828 99 L CB 1.036 43.303 42.059 0.346 0.000 1.227 99 L HN 0.274 nan 8.230 nan 0.000 0.415 100 D N 4.158 124.639 120.400 0.135 0.000 2.193 100 D HA 0.359 5.000 4.640 0.002 0.000 0.244 100 D C -0.659 175.633 176.300 -0.012 0.000 1.064 100 D CA -0.031 53.928 54.000 -0.069 0.000 0.845 100 D CB 2.583 43.170 40.800 -0.355 0.000 1.148 100 D HN 0.152 nan 8.370 nan 0.000 0.464 101 V N 3.817 123.719 119.914 -0.021 0.000 2.334 101 V HA 0.317 4.438 4.120 0.002 0.000 0.281 101 V C -0.107 175.963 176.094 -0.041 0.000 1.016 101 V CA -0.723 61.645 62.300 0.115 0.000 0.832 101 V CB 0.147 32.115 31.823 0.243 0.000 0.999 101 V HN 0.332 nan 8.190 nan 0.000 0.439 102 F N 2.916 122.926 119.950 0.100 0.000 2.371 102 F HA 0.713 5.241 4.527 0.001 0.000 0.329 102 F C 0.788 176.618 175.800 0.050 0.000 1.107 102 F CA 0.068 58.108 58.000 0.066 0.000 1.137 102 F CB 1.256 40.283 39.000 0.046 0.000 1.214 102 F HN 0.555 nan 8.300 nan 0.000 0.536 103 A N 1.361 124.315 122.820 0.223 0.000 2.312 103 A HA 0.827 5.148 4.320 0.002 0.000 0.310 103 A C 0.516 178.190 177.584 0.151 0.000 1.139 103 A CA -0.214 51.912 52.037 0.149 0.000 0.886 103 A CB 0.292 19.360 19.000 0.113 0.000 1.350 103 A HN 1.310 nan 8.150 nan 0.000 0.479 104 G N 0.105 108.986 108.800 0.135 0.000 2.614 104 G HA2 -0.364 3.597 3.960 0.002 0.000 0.303 104 G HA3 -0.364 3.597 3.960 0.002 0.000 0.303 104 G C 0.678 175.656 174.900 0.130 0.000 1.270 104 G CA 1.860 47.050 45.100 0.151 0.000 0.988 104 G HN 2.466 nan 8.290 nan 0.000 0.551 105 H N 0.210 119.335 119.070 0.091 0.000 2.546 105 H HA 0.401 4.958 4.556 0.001 0.000 0.277 105 H C 2.391 177.753 175.328 0.057 0.000 1.004 105 H CA 1.311 57.396 56.048 0.063 0.000 1.231 105 H CB -0.106 29.680 29.762 0.041 0.000 1.382 105 H HN 0.379 nan 8.280 nan 0.000 0.580 106 L N 0.091 120.998 121.223 -0.527 0.000 2.395 106 L HA 0.012 4.353 4.340 0.002 0.000 0.218 106 L C 1.274 178.092 176.870 -0.087 0.000 1.130 106 L CA 0.065 54.665 54.840 -0.400 0.000 0.826 106 L CB -0.159 41.687 42.059 -0.354 0.000 0.941 106 L HN 0.253 nan 8.230 nan 0.000 0.451 107 S N 1.118 116.833 115.700 0.025 0.000 2.558 107 S HA 0.030 4.501 4.470 0.002 0.000 0.291 107 S C -1.298 173.335 174.600 0.054 0.000 1.306 107 S CA -0.950 57.299 58.200 0.082 0.000 1.056 107 S CB 0.517 63.770 63.200 0.088 0.000 0.836 107 S HN 0.111 nan 8.310 nan 0.000 0.504 108 P HA 0.185 nan 4.420 nan 0.000 0.253 108 P C -0.093 177.288 177.300 0.134 0.000 1.459 108 P CA -0.421 62.738 63.100 0.099 0.000 0.908 108 P CB -0.188 31.562 31.700 0.083 0.000 1.470 109 L N 0.745 122.039 121.223 0.119 0.000 2.525 109 L HA 0.111 4.451 4.340 0.002 0.000 0.278 109 L C -0.075 177.000 176.870 0.341 0.000 1.218 109 L CA 1.149 56.074 54.840 0.142 0.000 0.878 109 L CB -0.225 41.778 42.059 -0.093 0.000 1.127 109 L HN -0.025 nan 8.230 nan 0.000 0.492 110 M N 6.200 125.983 119.600 0.305 0.000 2.446 110 M HA 0.487 4.968 4.480 0.002 0.000 0.294 110 M C -1.325 175.153 176.300 0.297 0.000 1.158 110 M CA -0.473 55.050 55.300 0.371 0.000 0.899 110 M CB 2.089 34.857 32.600 0.280 0.000 1.687 110 M HN 0.453 nan 8.290 nan 0.000 0.455 111 L N 2.058 123.483 121.223 0.335 0.000 2.388 111 L HA 0.824 5.164 4.340 0.002 0.000 0.264 111 L C -1.178 175.761 176.870 0.115 0.000 0.998 111 L CA -1.053 53.910 54.840 0.205 0.000 0.817 111 L CB 2.567 44.811 42.059 0.307 0.000 1.338 111 L HN 0.450 nan 8.230 nan 0.000 0.414 112 V N 2.090 121.993 119.914 -0.018 0.000 2.531 112 V HA 0.467 4.588 4.120 0.002 0.000 0.301 112 V C -1.003 175.067 176.094 -0.040 0.000 1.034 112 V CA -0.156 62.083 62.300 -0.100 0.000 0.865 112 V CB 2.078 33.614 31.823 -0.477 0.000 0.995 112 V HN 0.863 nan 8.190 nan 0.000 0.424 113 E N 4.469 124.704 120.200 0.059 0.000 2.171 113 E HA 0.693 5.043 4.350 0.002 0.000 0.271 113 E C -1.109 175.532 176.600 0.068 0.000 0.916 113 E CA -0.704 55.740 56.400 0.074 0.000 0.774 113 E CB 2.080 31.820 29.700 0.067 0.000 1.128 113 E HN 0.759 nan 8.360 nan 0.000 0.403 114 V N 1.484 121.403 119.914 0.007 0.000 2.628 114 V HA 0.601 4.722 4.120 0.002 0.000 0.306 114 V C -0.553 175.247 176.094 -0.491 0.000 1.045 114 V CA -0.815 61.340 62.300 -0.243 0.000 0.905 114 V CB 1.447 33.001 31.823 -0.449 0.000 0.997 114 V HN 0.762 nan 8.190 nan 0.000 0.436 115 E N 3.340 123.204 120.200 -0.561 0.000 2.207 115 E HA 0.729 5.080 4.350 0.002 0.000 0.270 115 E C -1.769 174.432 176.600 -0.665 0.000 0.927 115 E CA -0.704 55.424 56.400 -0.454 0.000 0.799 115 E CB 2.330 31.931 29.700 -0.166 0.000 1.172 115 E HN 0.582 nan 8.360 nan 0.000 0.404 116 F N 0.850 120.783 119.950 -0.028 0.000 2.577 116 F HA 0.296 4.824 4.527 0.002 0.000 0.318 116 F C 0.668 176.467 175.800 -0.002 0.000 1.065 116 F CA -1.014 56.974 58.000 -0.020 0.000 0.929 116 F CB 1.357 40.341 39.000 -0.028 0.000 1.237 116 F HN 0.332 nan 8.300 nan 0.000 0.468 117 L N 0.431 121.771 121.223 0.196 0.000 2.162 117 L HA 0.107 4.448 4.340 0.002 0.000 0.205 117 L C 0.818 177.747 176.870 0.099 0.000 1.086 117 L CA 0.581 55.487 54.840 0.110 0.000 0.778 117 L CB -0.437 41.668 42.059 0.077 0.000 0.928 117 L HN 0.584 nan 8.230 nan 0.000 0.446 118 S N -1.709 114.056 115.700 0.108 0.000 2.536 118 S HA 0.300 4.770 4.470 0.002 0.000 0.298 118 S C 0.499 175.120 174.600 0.034 0.000 1.083 118 S CA -0.725 57.512 58.200 0.061 0.000 0.995 118 S CB 1.973 65.198 63.200 0.041 0.000 1.058 118 S HN 0.178 nan 8.310 nan 0.000 0.488 119 E N 0.280 120.484 120.200 0.007 0.000 2.478 119 E HA -0.110 4.240 4.350 0.002 0.000 0.198 119 E C 0.431 176.987 176.600 -0.074 0.000 1.046 119 E CA 1.328 57.707 56.400 -0.035 0.000 0.870 119 E CB 0.025 29.715 29.700 -0.017 0.000 0.818 119 E HN 0.823 nan 8.360 nan 0.000 0.527 120 D N -1.034 119.336 120.400 -0.050 0.000 2.389 120 D HA 0.044 4.685 4.640 0.002 0.000 0.206 120 D C 1.619 177.880 176.300 -0.065 0.000 1.055 120 D CA 0.598 54.564 54.000 -0.055 0.000 0.856 120 D CB -0.143 40.641 40.800 -0.027 0.000 0.957 120 D HN 0.145 nan 8.370 nan 0.000 0.509 121 A N 1.248 124.037 122.820 -0.051 0.000 1.902 121 A HA 0.122 4.443 4.320 0.002 0.000 0.217 121 A C 2.393 179.790 177.584 -0.310 0.000 1.181 121 A CA 2.045 54.061 52.037 -0.036 0.000 0.623 121 A CB -0.946 18.119 19.000 0.107 0.000 0.818 121 A HN 0.318 nan 8.150 nan 0.000 0.443 122 A N -0.857 121.602 122.820 -0.602 0.000 1.877 122 A HA -0.226 4.095 4.320 0.002 0.000 0.216 122 A C 2.136 179.410 177.584 -0.516 0.000 1.186 122 A CA 1.786 53.122 52.037 -1.169 0.000 0.620 122 A CB -0.571 18.001 19.000 -0.714 0.000 0.822 122 A HN 0.623 nan 8.150 nan 0.000 0.443 123 Q N -1.114 118.538 119.800 -0.247 0.000 2.172 123 Q HA 0.051 4.392 4.340 0.002 0.000 0.200 123 Q C 2.176 178.138 176.000 -0.063 0.000 0.964 123 Q CA 1.061 56.798 55.803 -0.111 0.000 0.855 123 Q CB -0.236 28.458 28.738 -0.073 0.000 0.918 123 Q HN 0.684 nan 8.270 nan 0.000 0.444 124 A N 0.166 122.948 122.820 -0.064 0.000 2.123 124 A HA -0.029 4.292 4.320 0.002 0.000 0.214 124 A C 0.469 178.059 177.584 0.011 0.000 1.152 124 A CA -0.308 51.715 52.037 -0.023 0.000 0.728 124 A CB -0.323 18.670 19.000 -0.013 0.000 0.814 124 A HN 0.378 nan 8.150 nan 0.000 0.464 125 F N 1.704 121.567 119.950 -0.146 0.000 2.604 125 F HA 0.099 4.627 4.527 0.002 0.000 0.393 125 F C -0.048 175.713 175.800 -0.065 0.000 1.043 125 F CA -0.539 57.421 58.000 -0.066 0.000 1.227 125 F CB 0.315 39.294 39.000 -0.035 0.000 1.016 125 F HN 0.052 nan 8.300 nan 0.000 0.556 126 I N 8.925 129.074 120.570 -0.702 0.000 2.307 126 I HA 0.231 4.402 4.170 0.002 0.000 0.289 126 I C -2.117 173.206 176.117 -1.324 0.000 1.021 126 I CA -2.489 58.369 61.300 -0.738 0.000 1.224 126 I CB 0.591 38.336 38.000 -0.424 0.000 1.376 126 I HN 0.395 nan 8.210 nan 0.000 0.470 127 P HA 0.167 nan 4.420 nan 0.000 0.266 127 P C -2.335 174.287 177.300 -1.131 0.000 1.195 127 P CA -0.712 61.510 63.100 -1.464 0.000 0.768 127 P CB -0.300 30.787 31.700 -1.022 0.000 0.838 128 P HA 0.155 nan 4.420 nan 0.000 0.272 128 P C -2.053 174.864 177.300 -0.638 0.000 1.240 128 P CA -1.580 61.020 63.100 -0.834 0.000 0.791 128 P CB -0.392 30.833 31.700 -0.792 0.000 0.978 129 P HA -0.102 nan 4.420 nan 0.000 0.218 129 P C 1.486 178.782 177.300 -0.007 0.000 1.149 129 P CA 1.349 64.375 63.100 -0.122 0.000 0.817 129 P CB -0.491 31.195 31.700 -0.024 0.000 0.785 130 W N -1.915 119.366 121.300 -0.032 0.000 2.525 130 W HA 0.040 4.701 4.660 0.001 0.000 0.259 130 W C -0.304 176.306 176.519 0.151 0.000 1.253 130 W CA -0.298 57.071 57.345 0.040 0.000 1.262 130 W CB -1.385 28.077 29.460 0.003 0.000 1.122 130 W HN -0.191 nan 8.180 nan 0.000 0.607 131 F N 2.193 121.843 119.950 -0.500 0.000 2.450 131 F HA 0.494 5.022 4.527 0.002 0.000 0.339 131 F C 1.371 177.071 175.800 -0.166 0.000 1.146 131 F CA -0.150 57.573 58.000 -0.462 0.000 1.267 131 F CB 0.324 38.856 39.000 -0.780 0.000 1.178 131 F HN -0.185 nan 8.300 nan 0.000 0.585 132 G N 1.283 110.156 108.800 0.121 0.000 2.736 132 G HA2 0.408 4.369 3.960 0.002 0.000 0.229 132 G HA3 0.408 4.369 3.960 0.002 0.000 0.229 132 G C -0.917 174.099 174.900 0.193 0.000 1.380 132 G CA -0.771 44.402 45.100 0.121 0.000 1.040 132 G HN 0.545 nan 8.290 nan 0.000 0.568 133 E N 0.182 120.467 120.200 0.141 0.000 2.398 133 E HA 0.218 4.569 4.350 0.002 0.000 0.263 133 E C -0.087 176.604 176.600 0.151 0.000 1.046 133 E CA 0.019 56.505 56.400 0.143 0.000 0.908 133 E CB 1.267 30.999 29.700 0.053 0.000 0.963 133 E HN 0.490 nan 8.360 nan 0.000 0.431 134 E N 1.462 121.732 120.200 0.117 0.000 2.354 134 E HA 0.098 4.448 4.350 0.002 0.000 0.269 134 E C 0.003 176.452 176.600 -0.252 0.000 1.036 134 E CA -0.349 55.911 56.400 -0.233 0.000 0.876 134 E CB 0.761 30.266 29.700 -0.326 0.000 1.009 134 E HN 0.441 nan 8.360 nan 0.000 0.416 135 V N 0.564 120.262 119.914 -0.361 0.000 3.252 135 V HA 0.114 4.235 4.120 0.002 0.000 0.320 135 V C 1.178 177.170 176.094 -0.170 0.000 1.459 135 V CA 0.114 62.251 62.300 -0.271 0.000 1.095 135 V CB 0.115 31.596 31.823 -0.570 0.000 0.997 135 V HN 0.682 nan 8.190 nan 0.000 0.469 136 T N 1.380 115.794 114.554 -0.232 0.000 2.680 136 T HA -0.258 4.093 4.350 0.002 0.000 0.268 136 T C 1.467 176.137 174.700 -0.050 0.000 1.033 136 T CA 2.732 64.747 62.100 -0.142 0.000 1.152 136 T CB -0.146 68.626 68.868 -0.160 0.000 0.859 136 T HN 0.617 nan 8.240 nan 0.000 0.452 137 E N 0.400 120.575 120.200 -0.041 0.000 2.479 137 E HA 0.098 4.449 4.350 0.002 0.000 0.193 137 E C 0.183 176.802 176.600 0.031 0.000 1.049 137 E CA -0.118 56.280 56.400 -0.003 0.000 0.870 137 E CB 0.233 29.927 29.700 -0.010 0.000 0.944 137 E HN 0.292 nan 8.360 nan 0.000 0.492 138 D N 0.704 121.146 120.400 0.071 0.000 2.317 138 D HA 0.026 4.667 4.640 0.002 0.000 0.252 138 D C 0.563 176.935 176.300 0.119 0.000 1.174 138 D CA 0.052 54.132 54.000 0.133 0.000 0.866 138 D CB 0.890 41.869 40.800 0.298 0.000 1.127 138 D HN 0.008 nan 8.370 nan 0.000 0.467 139 K N 2.937 123.367 120.400 0.051 0.000 2.209 139 K HA -0.099 4.222 4.320 0.002 0.000 0.204 139 K C 1.706 178.293 176.600 -0.021 0.000 1.048 139 K CA 0.611 56.908 56.287 0.017 0.000 0.940 139 K CB 0.306 32.803 32.500 -0.005 0.000 0.729 139 K HN 0.316 nan 8.250 nan 0.000 0.451 140 R N -0.056 120.397 120.500 -0.078 0.000 2.193 140 R HA -0.107 4.234 4.340 0.002 0.000 0.229 140 R C 1.005 177.065 176.300 -0.399 0.000 1.110 140 R CA 1.157 57.098 56.100 -0.265 0.000 0.988 140 R CB -0.067 29.994 30.300 -0.398 0.000 0.871 140 R HN 0.285 nan 8.270 nan 0.000 0.458 141 Y N 0.264 120.544 120.300 -0.034 0.000 2.467 141 Y HA 0.179 4.730 4.550 0.001 0.000 0.250 141 Y C 0.394 176.290 175.900 -0.006 0.000 1.155 141 Y CA -0.353 57.723 58.100 -0.041 0.000 1.249 141 Y CB 0.406 38.844 38.460 -0.036 0.000 1.146 141 Y HN -0.300 nan 8.280 nan 0.000 0.524 142 K N 1.449 121.912 120.400 0.105 0.000 2.414 142 K HA -0.087 4.234 4.320 0.002 0.000 0.272 142 K C 1.189 177.843 176.600 0.091 0.000 0.993 142 K CA 0.077 56.419 56.287 0.090 0.000 0.964 142 K CB 0.452 32.984 32.500 0.054 0.000 0.925 142 K HN 0.296 nan 8.250 nan 0.000 0.487 143 N N 2.462 121.241 118.700 0.130 0.000 2.060 143 N HA -0.240 4.501 4.740 0.002 0.000 0.195 143 N C 1.391 177.002 175.510 0.167 0.000 1.028 143 N CA 1.872 55.027 53.050 0.175 0.000 0.861 143 N CB 0.142 38.750 38.487 0.201 0.000 1.029 143 N HN 0.459 nan 8.380 nan 0.000 0.428 144 K N 0.199 120.665 120.400 0.110 0.000 2.103 144 K HA 0.034 4.355 4.320 0.002 0.000 0.204 144 K C 2.077 178.658 176.600 -0.030 0.000 1.052 144 K CA 0.933 57.227 56.287 0.011 0.000 0.945 144 K CB -0.146 32.282 32.500 -0.120 0.000 0.722 144 K HN 0.242 nan 8.250 nan 0.000 0.443 145 A N 1.161 123.967 122.820 -0.023 0.000 1.908 145 A HA -0.175 4.146 4.320 0.002 0.000 0.218 145 A C 2.050 179.610 177.584 -0.040 0.000 1.181 145 A CA 1.381 53.390 52.037 -0.047 0.000 0.627 145 A CB -0.657 18.306 19.000 -0.061 0.000 0.818 145 A HN 0.283 nan 8.150 nan 0.000 0.445 146 L N -0.999 120.214 121.223 -0.018 0.000 2.027 146 L HA -0.187 4.154 4.340 0.002 0.000 0.206 146 L C 3.156 180.066 176.870 0.066 0.000 1.074 146 L CA 1.077 55.900 54.840 -0.029 0.000 0.745 146 L CB -0.623 41.415 42.059 -0.035 0.000 0.898 146 L HN 0.450 nan 8.230 nan 0.000 0.433 147 A N 0.236 123.136 122.820 0.134 0.000 1.908 147 A HA -0.186 4.135 4.320 0.002 0.000 0.218 147 A C 2.119 179.775 177.584 0.120 0.000 1.181 147 A CA 1.646 53.800 52.037 0.195 0.000 0.627 147 A CB -0.729 18.493 19.000 0.369 0.000 0.818 147 A HN 0.432 nan 8.150 nan 0.000 0.445 148 L N 0.634 121.878 121.223 0.034 0.000 2.492 148 L HA 0.039 4.379 4.340 0.002 0.000 0.223 148 L C 1.472 178.341 176.870 -0.002 0.000 1.132 148 L CA 0.281 55.115 54.840 -0.009 0.000 0.850 148 L CB -0.473 41.545 42.059 -0.068 0.000 0.966 148 L HN 0.452 nan 8.230 nan 0.000 0.454 149 S N 0.049 115.766 115.700 0.028 0.000 2.589 149 S HA 0.462 4.933 4.470 0.002 0.000 0.265 149 S C -0.352 174.273 174.600 0.041 0.000 1.342 149 S CA -0.440 57.782 58.200 0.038 0.000 1.005 149 S CB 1.454 64.688 63.200 0.056 0.000 0.909 149 S HN 0.065 nan 8.310 nan 0.000 0.555 150 I N 1.367 121.911 120.570 -0.043 0.000 2.689 150 I HA 0.459 4.630 4.170 0.002 0.000 0.299 150 I C -2.129 173.801 176.117 -0.312 0.000 1.059 150 I CA -2.360 58.794 61.300 -0.242 0.000 1.055 150 I CB 2.034 39.953 38.000 -0.136 0.000 1.243 150 I HN 0.612 nan 8.210 nan 0.000 0.425 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 62.958 63.100 -0.238 0.000 0.800 151 P CB 0.000 31.570 31.700 -0.217 0.000 0.726