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 3ike_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.144 0.000 1.302 2 D N 1.179 121.479 120.400 -0.167 0.000 2.590 2 D HA 0.453 5.093 4.640 0.000 0.000 0.280 2 D C -1.483 174.782 176.300 -0.058 0.000 1.197 2 D CA 0.061 54.033 54.000 -0.046 0.000 0.967 2 D CB -0.040 40.747 40.800 -0.021 0.000 0.987 2 D HN 0.244 nan 8.370 nan 0.000 0.508 3 F N 1.868 121.867 119.950 0.082 0.000 2.389 3 F HA 0.466 4.993 4.527 0.000 0.000 0.337 3 F C 1.235 177.070 175.800 0.058 0.000 1.112 3 F CA -0.147 57.897 58.000 0.073 0.000 1.192 3 F CB 0.810 39.836 39.000 0.043 0.000 1.185 3 F HN -0.080 nan 8.300 nan 0.000 0.552 4 R N 3.417 124.049 120.500 0.220 0.000 2.651 4 R HA 0.567 4.907 4.340 0.000 0.000 0.278 4 R C -0.899 175.424 176.300 0.039 0.000 1.010 4 R CA -0.799 55.344 56.100 0.071 0.000 0.896 4 R CB 2.053 32.307 30.300 -0.077 0.000 1.211 4 R HN 0.782 nan 8.270 nan 0.000 0.456 5 I N -2.055 118.522 120.570 0.012 0.000 2.750 5 I HA 0.928 5.098 4.170 0.000 0.000 0.308 5 I C -0.154 175.946 176.117 -0.028 0.000 1.016 5 I CA -0.864 60.433 61.300 -0.004 0.000 1.098 5 I CB 2.486 40.488 38.000 0.003 0.000 1.279 5 I HN 0.562 nan 8.210 nan 0.000 0.454 6 G N 3.236 112.021 108.800 -0.025 0.000 2.690 6 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 6 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 6 G C -1.829 173.069 174.900 -0.003 0.000 1.399 6 G CA -0.614 44.473 45.100 -0.021 0.000 0.890 6 G HN 0.874 nan 8.290 nan 0.000 0.485 7 Q N -0.594 119.214 119.800 0.014 0.000 2.389 7 Q HA 0.802 5.142 4.340 0.000 0.000 0.277 7 Q C -0.392 175.641 176.000 0.055 0.000 1.082 7 Q CA -0.897 54.925 55.803 0.031 0.000 0.810 7 Q CB 2.085 30.843 28.738 0.032 0.000 1.374 7 Q HN 1.070 nan 8.270 nan 0.000 0.422 8 G N 0.381 109.226 108.800 0.075 0.000 2.612 8 G HA2 0.595 4.555 3.960 0.000 0.000 0.298 8 G HA3 0.595 4.555 3.960 0.000 0.000 0.298 8 G C -2.294 172.709 174.900 0.171 0.000 1.336 8 G CA -0.839 44.327 45.100 0.109 0.000 0.953 8 G HN 0.615 nan 8.290 nan 0.000 0.482 9 Y N 0.649 120.977 120.300 0.048 0.000 2.524 9 Y HA 0.672 5.222 4.550 -0.000 0.000 0.347 9 Y C -1.612 174.329 175.900 0.069 0.000 1.005 9 Y CA -0.823 57.306 58.100 0.050 0.000 1.025 9 Y CB 2.883 41.366 38.460 0.038 0.000 1.275 9 Y HN 0.656 nan 8.280 nan 0.000 0.460 10 D N 2.528 122.439 120.400 -0.815 0.000 2.663 10 D HA 0.528 5.168 4.640 0.000 0.000 0.233 10 D C -2.112 173.783 176.300 -0.674 0.000 1.240 10 D CA -0.193 53.468 54.000 -0.565 0.000 0.774 10 D CB 2.463 43.216 40.800 -0.078 0.000 1.443 10 D HN 0.590 nan 8.370 nan 0.000 0.441 11 V N 2.754 122.425 119.914 -0.406 0.000 3.048 11 V HA 0.600 4.720 4.120 0.000 0.000 0.303 11 V C -1.850 174.096 176.094 -0.246 0.000 1.214 11 V CA -0.287 61.887 62.300 -0.210 0.000 0.984 11 V CB 2.213 33.982 31.823 -0.089 0.000 1.054 11 V HN 0.733 nan 8.190 nan 0.000 0.430 12 H N 3.581 122.645 119.070 -0.011 0.000 2.974 12 H HA 0.396 4.952 4.556 0.000 0.000 0.366 12 H C -1.002 174.335 175.328 0.016 0.000 1.155 12 H CA -0.645 55.406 56.048 0.005 0.000 1.186 12 H CB 2.344 32.106 29.762 0.001 0.000 1.799 12 H HN 0.682 nan 8.280 nan 0.000 0.541 13 Q N 1.449 121.318 119.800 0.115 0.000 2.392 13 Q HA 0.107 4.447 4.340 0.000 0.000 0.262 13 Q C -0.505 175.551 176.000 0.094 0.000 1.003 13 Q CA -0.179 55.670 55.803 0.076 0.000 0.888 13 Q CB 1.220 29.981 28.738 0.038 0.000 1.260 13 Q HN 0.189 nan 8.270 nan 0.000 0.435 14 L N 4.085 125.362 121.223 0.090 0.000 2.324 14 L HA 0.384 4.724 4.340 0.000 0.000 0.274 14 L C -1.025 175.887 176.870 0.070 0.000 1.012 14 L CA -0.482 54.415 54.840 0.095 0.000 0.859 14 L CB 1.264 43.400 42.059 0.128 0.000 1.224 14 L HN 0.423 nan 8.230 nan 0.000 0.429 15 V N 2.717 122.658 119.914 0.045 0.000 3.040 15 V HA 0.798 4.918 4.120 0.000 0.000 0.312 15 V C -2.647 173.442 176.094 -0.008 0.000 1.115 15 V CA -2.492 59.818 62.300 0.017 0.000 0.998 15 V CB 1.615 33.447 31.823 0.016 0.000 1.042 15 V HN 0.507 nan 8.190 nan 0.000 0.433 16 P HA 0.379 nan 4.420 nan 0.000 0.265 16 P C 0.853 178.137 177.300 -0.027 0.000 1.187 16 P CA 1.877 64.948 63.100 -0.048 0.000 0.766 16 P CB 0.674 32.344 31.700 -0.050 0.000 0.820 17 G N 0.934 109.717 108.800 -0.029 0.000 2.205 17 G HA2 -0.122 3.838 3.960 0.000 0.000 0.180 17 G HA3 -0.122 3.838 3.960 0.000 0.000 0.180 17 G C 0.008 174.902 174.900 -0.011 0.000 1.004 17 G CA -0.556 44.534 45.100 -0.017 0.000 0.670 17 G HN 0.531 nan 8.290 nan 0.000 0.496 18 R N 0.038 120.531 120.500 -0.011 0.000 2.774 18 R HA 0.554 4.894 4.340 0.000 0.000 0.272 18 R C -2.941 173.356 176.300 -0.005 0.000 1.000 18 R CA -1.506 54.591 56.100 -0.006 0.000 0.906 18 R CB 2.144 32.444 30.300 -0.001 0.000 1.227 18 R HN 0.140 nan 8.270 nan 0.000 0.468 19 P HA 0.188 nan 4.420 nan 0.000 0.279 19 P C -0.601 176.693 177.300 -0.010 0.000 1.239 19 P CA -0.653 62.442 63.100 -0.008 0.000 0.789 19 P CB 0.857 32.547 31.700 -0.018 0.000 0.933 20 L N 4.480 125.705 121.223 0.003 0.000 2.295 20 L HA 0.368 4.708 4.340 0.000 0.000 0.288 20 L C -0.517 176.317 176.870 -0.059 0.000 1.079 20 L CA -0.068 54.767 54.840 -0.008 0.000 0.830 20 L CB -0.597 41.487 42.059 0.041 0.000 1.200 20 L HN 0.230 nan 8.230 nan 0.000 0.438 21 I N 6.700 127.222 120.570 -0.080 0.000 2.410 21 I HA 0.419 4.589 4.170 0.000 0.000 0.286 21 I C -0.653 175.394 176.117 -0.118 0.000 1.009 21 I CA -0.284 60.956 61.300 -0.099 0.000 1.111 21 I CB 1.409 39.354 38.000 -0.092 0.000 1.262 21 I HN 0.459 nan 8.210 nan 0.000 0.443 22 I N 5.039 125.543 120.570 -0.111 0.000 2.478 22 I HA 0.386 4.556 4.170 0.000 0.000 0.287 22 I C 0.830 176.897 176.117 -0.083 0.000 1.042 22 I CA -0.575 60.663 61.300 -0.103 0.000 1.067 22 I CB 1.997 39.944 38.000 -0.088 0.000 1.233 22 I HN 0.822 nan 8.210 nan 0.000 0.431 23 G N 4.247 112.997 108.800 -0.084 0.000 2.356 23 G HA2 -0.115 3.845 3.960 0.000 0.000 0.296 23 G HA3 -0.115 3.845 3.960 0.000 0.000 0.296 23 G C 0.970 175.839 174.900 -0.051 0.000 1.022 23 G CA 0.709 45.774 45.100 -0.059 0.000 0.961 23 G HN 1.609 nan 8.290 nan 0.000 0.510 24 G N -3.333 105.429 108.800 -0.064 0.000 2.148 24 G HA2 0.015 3.975 3.960 0.000 0.000 0.254 24 G HA3 0.015 3.975 3.960 0.000 0.000 0.254 24 G C 0.255 175.124 174.900 -0.051 0.000 0.981 24 G CA 0.565 45.634 45.100 -0.052 0.000 0.670 24 G HN 1.695 nan 8.290 nan 0.000 0.528 25 V N 0.946 120.821 119.914 -0.066 0.000 2.487 25 V HA 0.610 4.730 4.120 0.000 0.000 0.298 25 V C 0.480 176.504 176.094 -0.117 0.000 1.028 25 V CA -0.325 61.929 62.300 -0.078 0.000 0.860 25 V CB 1.903 33.684 31.823 -0.069 0.000 0.991 25 V HN 0.277 nan 8.190 nan 0.000 0.427 26 T N 6.410 120.899 114.554 -0.108 0.000 2.817 26 T HA 0.644 4.994 4.350 0.000 0.000 0.293 26 T C -0.229 174.369 174.700 -0.170 0.000 0.964 26 T CA 0.097 62.132 62.100 -0.108 0.000 1.085 26 T CB 0.515 69.344 68.868 -0.065 0.000 0.921 26 T HN 0.395 nan 8.240 nan 0.000 0.502 27 I N 5.415 125.882 120.570 -0.171 0.000 2.418 27 I HA 0.299 4.470 4.170 0.000 0.000 0.287 27 I C -2.073 174.007 176.117 -0.060 0.000 1.008 27 I CA -2.746 58.413 61.300 -0.236 0.000 1.104 27 I CB 2.136 39.924 38.000 -0.354 0.000 1.264 27 I HN 0.374 nan 8.210 nan 0.000 0.438 28 P HA -0.021 nan 4.420 nan 0.000 0.260 28 P C -1.344 176.067 177.300 0.185 0.000 1.185 28 P CA 0.600 63.740 63.100 0.067 0.000 0.763 28 P CB 0.218 31.960 31.700 0.069 0.000 0.776 29 Y N 0.690 120.978 120.300 -0.020 0.000 2.620 29 Y HA 0.310 4.860 4.550 -0.000 0.000 0.331 29 Y C 0.903 176.798 175.900 -0.008 0.000 1.173 29 Y CA -0.487 57.607 58.100 -0.011 0.000 1.076 29 Y CB 0.724 39.175 38.460 -0.015 0.000 1.336 29 Y HN 0.283 nan 8.280 nan 0.000 0.459 30 E N 3.112 122.936 120.200 -0.627 0.000 2.526 30 E HA 0.242 4.592 4.350 0.000 0.000 0.198 30 E C 0.050 176.379 176.600 -0.451 0.000 1.091 30 E CA 0.726 56.839 56.400 -0.479 0.000 0.880 30 E CB -0.164 29.283 29.700 -0.423 0.000 0.873 30 E HN 0.540 nan 8.360 nan 0.000 0.527 31 R N -3.050 117.182 120.500 -0.447 0.000 2.795 31 R HA 0.733 5.073 4.340 0.000 0.000 0.268 31 R C -0.187 176.139 176.300 0.044 0.000 1.041 31 R CA -0.408 55.609 56.100 -0.139 0.000 0.927 31 R CB 2.325 32.576 30.300 -0.082 0.000 1.235 31 R HN 0.247 nan 8.270 nan 0.000 0.463 32 G N 0.242 109.072 108.800 0.051 0.000 2.649 32 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 32 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 32 G C -1.733 173.191 174.900 0.040 0.000 1.426 32 G CA -0.838 44.292 45.100 0.050 0.000 0.794 32 G HN 0.249 nan 8.290 nan 0.000 0.483 33 L N 1.281 122.510 121.223 0.011 0.000 2.264 33 L HA 0.431 4.771 4.340 0.000 0.000 0.289 33 L C 0.491 177.356 176.870 -0.008 0.000 1.044 33 L CA -0.585 54.258 54.840 0.005 0.000 0.807 33 L CB 1.162 43.191 42.059 -0.051 0.000 1.192 33 L HN 0.289 nan 8.230 nan 0.000 0.425 39 A N 0.620 123.323 122.820 -0.195 0.000 2.914 39 A HA -0.099 4.221 4.320 0.000 0.000 0.280 39 A C 0.064 177.250 177.584 -0.663 0.000 1.447 39 A CA 0.781 52.491 52.037 -0.544 0.000 0.759 39 A CB -2.340 16.359 19.000 -0.500 0.000 1.034 39 A HN 0.445 nan 8.150 nan 0.000 0.529 40 D N 0.683 120.712 120.400 -0.618 0.000 2.455 40 D HA 0.351 4.991 4.640 0.000 0.000 0.234 40 D C 1.645 177.554 176.300 -0.650 0.000 1.224 40 D CA 0.547 54.235 54.000 -0.520 0.000 0.999 40 D CB 0.195 40.791 40.800 -0.340 0.000 1.072 40 D HN 0.792 nan 8.370 nan 0.000 0.514 41 V N 2.671 122.368 119.914 -0.363 0.000 2.277 41 V HA -0.300 3.820 4.120 0.000 0.000 0.253 41 V C 2.358 178.382 176.094 -0.116 0.000 1.067 41 V CA 1.276 63.503 62.300 -0.121 0.000 1.047 41 V CB -1.038 30.777 31.823 -0.013 0.000 0.649 41 V HN 0.439 nan 8.190 nan 0.000 0.447 42 L N -0.217 120.932 121.223 -0.123 0.000 2.056 42 L HA -0.022 4.318 4.340 0.000 0.000 0.207 42 L C 2.323 179.162 176.870 -0.052 0.000 1.078 42 L CA 1.828 56.624 54.840 -0.072 0.000 0.749 42 L CB -0.529 41.491 42.059 -0.065 0.000 0.901 42 L HN 0.278 nan 8.230 nan 0.000 0.433 43 L N -1.551 119.619 121.223 -0.087 0.000 2.156 43 L HA -0.181 4.159 4.340 0.000 0.000 0.208 43 L C 2.480 179.415 176.870 0.108 0.000 1.095 43 L CA 1.138 55.969 54.840 -0.015 0.000 0.770 43 L CB -0.851 41.192 42.059 -0.027 0.000 0.914 43 L HN 0.437 nan 8.230 nan 0.000 0.439 44 H N -0.208 118.874 119.070 0.020 0.000 2.293 44 H HA -0.129 4.427 4.556 0.000 0.000 0.300 44 H C 2.405 177.760 175.328 0.044 0.000 1.082 44 H CA 0.791 56.874 56.048 0.058 0.000 1.308 44 H CB 0.074 29.898 29.762 0.102 0.000 1.375 44 H HN 0.377 nan 8.280 nan 0.000 0.495 45 A N 1.199 124.110 122.820 0.152 0.000 1.917 45 A HA -0.178 4.142 4.320 0.000 0.000 0.219 45 A C 2.403 180.020 177.584 0.056 0.000 1.182 45 A CA 1.553 53.639 52.037 0.081 0.000 0.633 45 A CB -0.740 18.274 19.000 0.024 0.000 0.819 45 A HN 0.325 nan 8.150 nan 0.000 0.448 46 I N -0.726 119.864 120.570 0.033 0.000 2.252 46 I HA -0.198 3.972 4.170 0.000 0.000 0.245 46 I C 2.595 178.685 176.117 -0.045 0.000 1.102 46 I CA 1.631 62.927 61.300 -0.005 0.000 1.385 46 I CB -0.590 37.401 38.000 -0.016 0.000 1.064 46 I HN 0.268 nan 8.210 nan 0.000 0.414 47 T N 0.048 114.583 114.554 -0.031 0.000 2.652 47 T HA -0.224 4.126 4.350 0.000 0.000 0.267 47 T C 1.563 176.170 174.700 -0.154 0.000 1.039 47 T CA 1.757 63.773 62.100 -0.140 0.000 1.153 47 T CB -0.354 68.521 68.868 0.012 0.000 0.863 47 T HN 0.275 nan 8.240 nan 0.000 0.428 48 D N 1.042 121.468 120.400 0.043 0.000 2.116 48 D HA -0.058 4.582 4.640 0.000 0.000 0.193 48 D C 2.332 178.668 176.300 0.061 0.000 0.998 48 D CA 1.346 55.416 54.000 0.117 0.000 0.836 48 D CB -0.538 40.339 40.800 0.129 0.000 0.951 48 D HN 0.386 nan 8.370 nan 0.000 0.449 49 A N 0.213 123.042 122.820 0.015 0.000 1.908 49 A HA -0.160 4.160 4.320 0.000 0.000 0.218 49 A C 2.421 179.970 177.584 -0.059 0.000 1.181 49 A CA 1.131 53.163 52.037 -0.008 0.000 0.627 49 A CB -0.777 18.218 19.000 -0.009 0.000 0.818 49 A HN 0.268 nan 8.150 nan 0.000 0.445 50 L N -2.149 118.992 121.223 -0.137 0.000 2.056 50 L HA -0.123 4.217 4.340 0.000 0.000 0.207 50 L C 2.438 179.184 176.870 -0.208 0.000 1.078 50 L CA 1.043 55.755 54.840 -0.214 0.000 0.749 50 L CB -0.526 41.347 42.059 -0.310 0.000 0.901 50 L HN 0.343 nan 8.230 nan 0.000 0.433 51 F N 0.320 120.197 119.950 -0.120 0.000 2.171 51 F HA -0.112 4.415 4.527 0.000 0.000 0.300 51 F C 2.480 178.211 175.800 -0.115 0.000 1.090 51 F CA 1.167 59.076 58.000 -0.152 0.000 1.293 51 F CB -1.484 37.398 39.000 -0.198 0.000 1.013 51 F HN 0.015 nan 8.300 nan 0.000 0.486 52 G N -0.488 108.365 108.800 0.088 0.000 2.421 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 52 G C 1.932 176.803 174.900 -0.049 0.000 1.171 52 G CA 0.947 46.062 45.100 0.025 0.000 0.775 52 G HN 0.461 nan 8.290 nan 0.000 0.543 53 A N 1.050 123.810 122.820 -0.100 0.000 1.902 53 A HA 0.302 4.622 4.320 0.000 0.000 0.217 53 A C 2.711 180.052 177.584 -0.405 0.000 1.181 53 A CA 2.191 54.111 52.037 -0.195 0.000 0.623 53 A CB -0.640 18.252 19.000 -0.181 0.000 0.818 53 A HN 0.827 nan 8.150 nan 0.000 0.443 54 A N -1.565 121.022 122.820 -0.387 0.000 2.167 54 A HA 0.438 4.758 4.320 0.000 0.000 0.214 54 A C 1.515 178.990 177.584 -0.181 0.000 1.151 54 A CA 1.226 52.941 52.037 -0.536 0.000 0.735 54 A CB -0.898 18.011 19.000 -0.153 0.000 0.802 54 A HN 2.076 nan 8.150 nan 0.000 0.467 55 A N -1.464 121.306 122.820 -0.082 0.000 2.739 55 A HA -0.150 4.170 4.320 0.000 0.000 0.296 55 A C 0.620 178.239 177.584 0.058 0.000 1.488 55 A CA 1.103 53.142 52.037 0.004 0.000 0.746 55 A CB -2.284 16.722 19.000 0.011 0.000 1.047 55 A HN 0.647 nan 8.150 nan 0.000 0.477 56 L N -1.140 120.141 121.223 0.096 0.000 2.741 56 L HA 0.477 4.817 4.340 0.000 0.000 0.237 56 L C 1.662 178.561 176.870 0.049 0.000 1.178 56 L CA 0.527 55.443 54.840 0.126 0.000 0.973 56 L CB -0.295 41.907 42.059 0.239 0.000 1.255 56 L HN 1.473 nan 8.230 nan 0.000 0.498 57 G N 1.436 110.240 108.800 0.006 0.000 2.662 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 57 G C -0.891 173.985 174.900 -0.040 0.000 1.212 57 G CA 0.055 45.127 45.100 -0.048 0.000 0.968 57 G HN 0.464 nan 8.290 nan 0.000 0.576 58 D N -1.616 118.714 120.400 -0.117 0.000 2.664 58 D HA 0.610 5.250 4.640 0.000 0.000 0.292 58 D C 1.138 177.326 176.300 -0.187 0.000 1.214 58 D CA -0.142 53.828 54.000 -0.050 0.000 0.932 58 D CB 0.708 41.509 40.800 0.002 0.000 1.420 58 D HN 0.895 nan 8.370 nan 0.000 0.471 59 I N 0.145 120.726 120.570 0.018 0.000 2.361 59 I HA -0.050 4.120 4.170 0.000 0.000 0.251 59 I C 1.895 177.931 176.117 -0.135 0.000 1.133 59 I CA 1.953 63.242 61.300 -0.018 0.000 1.413 59 I CB -0.273 37.802 38.000 0.125 0.000 1.073 59 I HN 0.602 nan 8.210 nan 0.000 0.424 60 G N 0.397 109.143 108.800 -0.089 0.000 2.408 60 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 60 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 60 G C 1.770 176.594 174.900 -0.126 0.000 1.150 60 G CA 0.320 45.374 45.100 -0.077 0.000 0.776 60 G HN 0.309 nan 8.290 nan 0.000 0.542 61 R N -0.598 119.787 120.500 -0.192 0.000 2.073 61 R HA 0.017 4.357 4.340 0.000 0.000 0.229 61 R C 2.241 178.299 176.300 -0.404 0.000 1.120 61 R CA 0.998 56.940 56.100 -0.264 0.000 0.967 61 R CB -0.494 29.634 30.300 -0.286 0.000 0.862 61 R HN 0.467 nan 8.270 nan 0.000 0.436 62 H N -0.647 118.048 119.070 -0.626 0.000 2.363 62 H HA -0.018 4.539 4.556 0.000 0.000 0.301 62 H C 0.040 174.980 175.328 -0.647 0.000 1.074 62 H CA 0.965 56.503 56.048 -0.850 0.000 1.354 62 H CB 0.210 29.022 29.762 -1.584 0.000 1.397 62 H HN 0.016 nan 8.280 nan 0.000 0.516 63 F N 0.716 120.599 119.950 -0.112 0.000 2.564 63 F HA 0.288 4.815 4.527 0.000 0.000 0.368 63 F C 0.377 176.129 175.800 -0.080 0.000 1.127 63 F CA -0.958 56.885 58.000 -0.262 0.000 1.170 63 F CB 0.875 39.541 39.000 -0.557 0.000 1.397 63 F HN -0.198 nan 8.300 nan 0.000 0.493 64 S N 0.790 116.586 115.700 0.160 0.000 2.572 64 S HA 0.291 4.761 4.470 0.000 0.000 0.279 64 S C 1.311 175.989 174.600 0.130 0.000 1.341 64 S CA 0.474 58.738 58.200 0.107 0.000 1.043 64 S CB 0.396 63.652 63.200 0.092 0.000 0.887 64 S HN 0.790 nan 8.310 nan 0.000 0.516 65 D N 2.309 122.760 120.400 0.084 0.000 2.389 65 D HA 0.223 4.863 4.640 0.000 0.000 0.250 65 D C 1.232 177.583 176.300 0.085 0.000 1.136 65 D CA 1.544 55.594 54.000 0.083 0.000 0.945 65 D CB -1.108 39.728 40.800 0.060 0.000 0.890 65 D HN 0.815 nan 8.370 nan 0.000 0.525 66 T N -1.477 113.137 114.554 0.100 0.000 3.393 66 T HA 0.429 4.779 4.350 0.000 0.000 0.231 66 T C 1.491 176.255 174.700 0.106 0.000 0.983 66 T CA 1.085 63.235 62.100 0.084 0.000 1.272 66 T CB -0.635 68.270 68.868 0.061 0.000 1.214 66 T HN 0.799 nan 8.240 nan 0.000 0.368 67 D N 2.697 123.178 120.400 0.135 0.000 3.587 67 D HA 0.197 4.837 4.640 0.000 0.000 0.190 67 D C -1.163 175.179 176.300 0.070 0.000 1.039 67 D CA 0.027 54.106 54.000 0.132 0.000 0.710 67 D CB -0.792 40.157 40.800 0.249 0.000 1.146 67 D HN 0.400 nan 8.370 nan 0.000 0.552 68 P HA -0.009 nan 4.420 nan 0.000 0.225 68 P C 2.064 179.267 177.300 -0.161 0.000 1.148 68 P CA 1.744 64.812 63.100 -0.054 0.000 0.779 68 P CB 0.168 31.839 31.700 -0.049 0.000 0.780 69 R N -1.145 119.157 120.500 -0.330 0.000 2.237 69 R HA 0.051 4.391 4.340 0.000 0.000 0.219 69 R C 0.724 176.391 176.300 -1.055 0.000 1.080 69 R CA 1.183 56.821 56.100 -0.771 0.000 0.995 69 R CB -1.437 28.215 30.300 -1.080 0.000 0.875 69 R HN 0.276 nan 8.270 nan 0.000 0.462 74 D N -0.173 120.235 120.400 0.014 0.000 2.449 74 D HA 0.604 5.244 4.640 0.000 0.000 0.250 74 D C 0.903 177.197 176.300 -0.009 0.000 1.050 74 D CA 0.192 54.195 54.000 0.006 0.000 1.024 74 D CB 0.976 41.775 40.800 -0.001 0.000 1.218 74 D HN 0.194 nan 8.370 nan 0.000 0.566 75 S N -0.509 115.201 115.700 0.018 0.000 2.399 75 S HA -0.133 4.337 4.470 0.000 0.000 0.231 75 S C 1.734 176.335 174.600 0.002 0.000 1.022 75 S CA 0.862 59.093 58.200 0.051 0.000 0.983 75 S CB -0.285 62.951 63.200 0.061 0.000 0.803 75 S HN 0.448 nan 8.310 nan 0.000 0.480 76 R N 1.262 121.750 120.500 -0.019 0.000 2.092 76 R HA 0.067 4.407 4.340 0.000 0.000 0.231 76 R C 2.636 178.914 176.300 -0.037 0.000 1.119 76 R CA 1.125 57.210 56.100 -0.025 0.000 0.970 76 R CB -0.504 29.782 30.300 -0.022 0.000 0.864 76 R HN 0.413 nan 8.270 nan 0.000 0.440 77 A N 1.622 124.415 122.820 -0.045 0.000 1.902 77 A HA -0.128 4.192 4.320 0.000 0.000 0.217 77 A C 2.205 179.708 177.584 -0.136 0.000 1.181 77 A CA 1.199 53.202 52.037 -0.056 0.000 0.623 77 A CB -0.551 18.432 19.000 -0.029 0.000 0.818 77 A HN 0.162 nan 8.150 nan 0.000 0.443 78 L N -1.153 119.923 121.223 -0.245 0.000 2.093 78 L HA -0.144 4.196 4.340 0.000 0.000 0.208 78 L C 2.532 179.302 176.870 -0.166 0.000 1.085 78 L CA 0.932 55.455 54.840 -0.527 0.000 0.755 78 L CB -0.680 41.018 42.059 -0.602 0.000 0.904 78 L HN 0.411 nan 8.230 nan 0.000 0.435 79 L N 0.256 121.442 121.223 -0.061 0.000 2.012 79 L HA -0.192 4.148 4.340 0.000 0.000 0.210 79 L C 2.798 179.648 176.870 -0.034 0.000 1.073 79 L CA 1.734 56.555 54.840 -0.031 0.000 0.748 79 L CB -0.547 41.498 42.059 -0.024 0.000 0.891 79 L HN 0.095 nan 8.230 nan 0.000 0.431 80 R N -0.737 119.747 120.500 -0.026 0.000 2.091 80 R HA -0.212 4.128 4.340 0.000 0.000 0.238 80 R C 2.213 178.533 176.300 0.033 0.000 1.136 80 R CA 1.490 57.589 56.100 -0.002 0.000 0.959 80 R CB -0.414 29.886 30.300 0.001 0.000 0.856 80 R HN 0.358 nan 8.270 nan 0.000 0.437 81 E N 0.798 121.028 120.200 0.050 0.000 2.072 81 E HA -0.172 4.178 4.350 0.000 0.000 0.191 81 E C 1.955 178.710 176.600 0.258 0.000 0.985 81 E CA 1.224 57.722 56.400 0.163 0.000 0.801 81 E CB -0.597 29.197 29.700 0.158 0.000 0.750 81 E HN 0.315 nan 8.360 nan 0.000 0.452 82 C N 0.450 119.903 119.300 0.255 0.000 2.393 82 C HA -0.154 4.306 4.460 0.000 0.000 0.276 82 C C 2.783 177.702 174.990 -0.118 0.000 1.215 82 C CA 2.097 61.099 59.018 -0.026 0.000 1.743 82 C CB -1.445 26.067 27.740 -0.379 0.000 2.044 82 C HN 0.538 nan 8.230 nan 0.000 0.464 83 A N -0.237 122.535 122.820 -0.080 0.000 1.917 83 A HA -0.188 4.132 4.320 0.000 0.000 0.219 83 A C 2.490 180.088 177.584 0.023 0.000 1.182 83 A CA 2.696 54.707 52.037 -0.044 0.000 0.633 83 A CB -1.395 17.589 19.000 -0.027 0.000 0.819 83 A HN 0.835 nan 8.150 nan 0.000 0.448 84 S N -0.635 115.101 115.700 0.060 0.000 2.368 84 S HA -0.178 4.292 4.470 0.000 0.000 0.224 84 S C 2.146 176.816 174.600 0.117 0.000 1.029 84 S CA 1.404 59.655 58.200 0.086 0.000 0.988 84 S CB -0.352 62.906 63.200 0.096 0.000 0.838 84 S HN 0.615 nan 8.310 nan 0.000 0.462 85 R N 0.083 120.680 120.500 0.161 0.000 2.092 85 R HA 0.024 4.364 4.340 0.000 0.000 0.231 85 R C 2.284 178.701 176.300 0.195 0.000 1.119 85 R CA 1.358 57.584 56.100 0.209 0.000 0.970 85 R CB -0.528 29.964 30.300 0.321 0.000 0.864 85 R HN 0.334 nan 8.270 nan 0.000 0.440 86 V N 1.042 121.040 119.914 0.141 0.000 2.295 86 V HA -0.249 3.871 4.120 0.000 0.000 0.246 86 V C 2.449 178.664 176.094 0.200 0.000 1.049 86 V CA 1.983 64.382 62.300 0.165 0.000 1.024 86 V CB -0.710 31.140 31.823 0.045 0.000 0.648 86 V HN 0.401 nan 8.190 nan 0.000 0.447 87 A N -1.046 121.848 122.820 0.122 0.000 1.908 87 A HA -0.276 4.044 4.320 0.000 0.000 0.218 87 A C 2.193 179.816 177.584 0.065 0.000 1.181 87 A CA 1.772 53.861 52.037 0.086 0.000 0.627 87 A CB -0.482 18.553 19.000 0.058 0.000 0.818 87 A HN 0.506 nan 8.150 nan 0.000 0.445 88 Q N -0.857 118.993 119.800 0.084 0.000 2.167 88 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 88 Q C 2.229 178.255 176.000 0.043 0.000 0.970 88 Q CA 1.314 57.154 55.803 0.062 0.000 0.855 88 Q CB -0.509 28.279 28.738 0.083 0.000 0.911 88 Q HN 0.661 nan 8.270 nan 0.000 0.438 89 A N -0.597 122.279 122.820 0.094 0.000 2.209 89 A HA 0.199 4.519 4.320 0.000 0.000 0.212 89 A C 1.412 178.862 177.584 -0.223 0.000 1.158 89 A CA 1.282 53.356 52.037 0.062 0.000 0.742 89 A CB -0.170 19.012 19.000 0.303 0.000 0.790 89 A HN 0.431 nan 8.150 nan 0.000 0.472 90 G N -2.638 106.022 108.800 -0.234 0.000 2.154 90 G HA2 -0.156 3.804 3.960 0.000 0.000 0.186 90 G HA3 -0.156 3.804 3.960 0.000 0.000 0.186 90 G C -0.194 174.389 174.900 -0.528 0.000 1.000 90 G CA -0.149 44.709 45.100 -0.404 0.000 0.664 90 G HN 0.321 nan 8.290 nan 0.000 0.513 91 F N 1.365 121.310 119.950 -0.008 0.000 2.427 91 F HA 0.759 5.286 4.527 0.000 0.000 0.346 91 F C 0.613 176.401 175.800 -0.020 0.000 1.120 91 F CA -0.557 57.431 58.000 -0.020 0.000 1.033 91 F CB 1.981 40.977 39.000 -0.008 0.000 1.126 91 F HN 0.289 nan 8.300 nan 0.000 0.462 92 A N 4.562 127.462 122.820 0.133 0.000 2.290 92 A HA 0.698 5.018 4.320 0.000 0.000 0.310 92 A C -0.292 177.347 177.584 0.092 0.000 1.202 92 A CA -0.625 51.459 52.037 0.079 0.000 0.837 92 A CB 0.116 19.134 19.000 0.030 0.000 1.139 92 A HN 0.756 nan 8.150 nan 0.000 0.509 93 I N 3.148 123.758 120.570 0.067 0.000 2.471 93 I HA 0.170 4.340 4.170 0.000 0.000 0.286 93 I C 1.241 177.393 176.117 0.060 0.000 1.079 93 I CA -0.447 60.885 61.300 0.054 0.000 1.398 93 I CB 0.740 38.753 38.000 0.023 0.000 1.403 93 I HN 0.730 nan 8.210 nan 0.000 0.530 94 R N 4.360 124.910 120.500 0.083 0.000 2.105 94 R HA 0.184 4.524 4.340 0.000 0.000 0.214 94 R C 0.217 176.555 176.300 0.064 0.000 1.091 94 R CA 0.618 56.779 56.100 0.100 0.000 1.007 94 R CB -0.215 30.197 30.300 0.186 0.000 0.912 94 R HN 0.895 nan 8.270 nan 0.000 0.450 95 N N -1.364 117.364 118.700 0.047 0.000 3.348 95 N HA 0.079 4.819 4.740 0.000 0.000 0.233 95 N C -1.552 173.964 175.510 0.011 0.000 1.440 95 N CA -0.476 52.588 53.050 0.024 0.000 0.887 95 N CB 1.564 40.063 38.487 0.020 0.000 1.410 95 N HN -0.232 nan 8.380 nan 0.000 0.502 96 V N 0.222 120.138 119.914 0.003 0.000 2.841 96 V HA 0.553 4.673 4.120 0.000 0.000 0.310 96 V C -1.155 174.937 176.094 -0.003 0.000 1.090 96 V CA -0.444 61.854 62.300 -0.004 0.000 0.930 96 V CB 1.864 33.681 31.823 -0.011 0.000 1.014 96 V HN 0.923 nan 8.190 nan 0.000 0.425 97 D N 1.496 121.894 120.400 -0.003 0.000 2.596 97 D HA 0.843 5.483 4.640 0.000 0.000 0.234 97 D C -0.894 175.405 176.300 -0.001 0.000 1.181 97 D CA 0.035 54.034 54.000 -0.003 0.000 0.856 97 D CB 2.610 43.409 40.800 -0.002 0.000 1.498 97 D HN 0.818 nan 8.370 nan 0.000 0.446 98 S N -0.040 115.659 115.700 -0.001 0.000 2.611 98 S HA 0.786 5.256 4.470 0.000 0.000 0.268 98 S C -1.399 173.201 174.600 -0.000 0.000 1.156 98 S CA -0.782 57.418 58.200 0.001 0.000 0.817 98 S CB 1.710 64.907 63.200 -0.004 0.000 1.122 98 S HN 0.318 nan 8.310 nan 0.000 0.466 99 T N 1.305 115.860 114.554 0.001 0.000 2.971 99 T HA 0.557 4.907 4.350 0.000 0.000 0.304 99 T C -0.898 173.798 174.700 -0.007 0.000 1.038 99 T CA -0.436 61.663 62.100 -0.001 0.000 1.007 99 T CB 0.825 69.696 68.868 0.006 0.000 1.055 99 T HN 0.635 nan 8.240 nan 0.000 0.451 100 I N 3.331 123.893 120.570 -0.013 0.000 2.336 100 I HA 0.472 4.642 4.170 0.000 0.000 0.292 100 I C -0.351 175.756 176.117 -0.017 0.000 0.991 100 I CA -0.763 60.526 61.300 -0.020 0.000 1.227 100 I CB 1.279 39.264 38.000 -0.025 0.000 1.366 100 I HN 0.477 nan 8.210 nan 0.000 0.466 101 I N 6.298 126.859 120.570 -0.015 0.000 2.328 101 I HA 0.621 4.791 4.170 0.000 0.000 0.287 101 I C -0.018 176.090 176.117 -0.016 0.000 1.012 101 I CA -0.210 61.082 61.300 -0.015 0.000 1.195 101 I CB 1.192 39.186 38.000 -0.011 0.000 1.350 101 I HN 0.633 nan 8.210 nan 0.000 0.464 102 A N 4.630 127.436 122.820 -0.024 0.000 2.427 102 A HA 0.447 4.768 4.320 0.000 0.000 0.298 102 A C 0.126 177.689 177.584 -0.034 0.000 1.036 102 A CA -0.494 51.527 52.037 -0.028 0.000 0.701 102 A CB 1.930 20.900 19.000 -0.049 0.000 1.250 102 A HN 0.598 nan 8.150 nan 0.000 0.412 103 Q N 1.161 120.949 119.800 -0.021 0.000 2.172 103 Q HA 0.329 4.670 4.340 0.000 0.000 0.200 103 Q C 0.483 176.461 176.000 -0.036 0.000 0.964 103 Q CA 2.117 57.911 55.803 -0.016 0.000 0.855 103 Q CB 0.101 28.843 28.738 0.008 0.000 0.918 103 Q HN 1.418 nan 8.270 nan 0.000 0.444 104 A N -0.492 122.283 122.820 -0.075 0.000 2.612 104 A HA 0.632 4.952 4.320 0.000 0.000 0.293 104 A C -2.753 174.569 177.584 -0.437 0.000 1.075 104 A CA -1.223 50.703 52.037 -0.184 0.000 0.680 104 A CB 0.894 19.859 19.000 -0.059 0.000 1.279 104 A HN 0.096 nan 8.150 nan 0.000 0.411 105 P HA 0.499 nan 4.420 nan 0.000 0.279 105 P C -0.113 177.068 177.300 -0.197 0.000 1.282 105 P CA -0.214 62.599 63.100 -0.478 0.000 0.788 105 P CB 0.378 31.746 31.700 -0.554 0.000 1.139 106 K N 0.812 121.153 120.400 -0.099 0.000 2.447 106 K HA 0.099 4.419 4.320 0.000 0.000 0.281 106 K C 0.949 177.547 176.600 -0.004 0.000 1.031 106 K CA 0.295 56.553 56.287 -0.049 0.000 1.019 106 K CB -1.290 31.186 32.500 -0.040 0.000 0.918 106 K HN 0.461 nan 8.250 nan 0.000 0.476 107 L N 1.645 122.865 121.223 -0.004 0.000 2.513 107 L HA 0.103 4.443 4.340 0.000 0.000 0.222 107 L C 2.965 179.830 176.870 -0.009 0.000 1.096 107 L CA 0.784 55.657 54.840 0.054 0.000 0.857 107 L CB -0.057 42.014 42.059 0.020 0.000 1.026 107 L HN 0.840 nan 8.230 nan 0.000 0.469 108 A N 1.607 124.391 122.820 -0.059 0.000 1.903 108 A HA -0.175 4.145 4.320 0.000 0.000 0.219 108 A C -0.085 177.414 177.584 -0.143 0.000 1.191 108 A CA 2.015 54.004 52.037 -0.080 0.000 0.638 108 A CB -1.847 17.111 19.000 -0.070 0.000 0.823 108 A HN 0.290 nan 8.150 nan 0.000 0.451 109 P HA -0.100 nan 4.420 nan 0.000 0.222 109 P C 0.601 177.652 177.300 -0.415 0.000 1.147 109 P CA 1.091 63.955 63.100 -0.393 0.000 0.790 109 P CB -0.179 31.186 31.700 -0.558 0.000 0.780 110 H N -1.781 117.271 119.070 -0.030 0.000 2.529 110 H HA 0.197 4.753 4.556 0.000 0.000 0.277 110 H C 1.674 176.985 175.328 -0.028 0.000 1.004 110 H CA -0.028 56.003 56.048 -0.029 0.000 1.167 110 H CB 0.184 29.924 29.762 -0.035 0.000 1.445 110 H HN 0.119 nan 8.280 nan 0.000 0.554 111 I N 0.793 121.379 120.570 0.026 0.000 2.277 111 I HA -0.174 3.997 4.170 0.000 0.000 0.243 111 I C 1.836 177.958 176.117 0.008 0.000 1.094 111 I CA 0.892 62.200 61.300 0.014 0.000 1.393 111 I CB -0.483 37.512 38.000 -0.008 0.000 1.078 111 I HN 0.144 nan 8.210 nan 0.000 0.417 112 D N 1.176 121.576 120.400 -0.000 0.000 2.144 112 D HA -0.123 4.517 4.640 0.000 0.000 0.199 112 D C 2.201 178.506 176.300 0.008 0.000 0.984 112 D CA 1.425 55.425 54.000 -0.001 0.000 0.834 112 D CB 0.290 41.086 40.800 -0.007 0.000 0.955 112 D HN 0.277 nan 8.370 nan 0.000 0.465 113 A N 1.359 124.191 122.820 0.020 0.000 1.845 113 A HA -0.199 4.121 4.320 0.000 0.000 0.215 113 A C 2.314 179.906 177.584 0.014 0.000 1.195 113 A CA 1.506 53.557 52.037 0.023 0.000 0.616 113 A CB -0.679 18.350 19.000 0.047 0.000 0.832 113 A HN 0.127 nan 8.150 nan 0.000 0.443 114 M N -1.026 118.584 119.600 0.017 0.000 2.106 114 M HA -0.237 4.243 4.480 0.000 0.000 0.259 114 M C 2.365 178.662 176.300 -0.004 0.000 1.068 114 M CA 1.988 57.288 55.300 0.001 0.000 1.100 114 M CB -0.472 32.128 32.600 0.000 0.000 1.351 114 M HN 0.342 nan 8.290 nan 0.000 0.404 115 R N 0.198 120.698 120.500 -0.001 0.000 2.096 115 R HA -0.057 4.283 4.340 0.000 0.000 0.235 115 R C 2.466 178.764 176.300 -0.004 0.000 1.127 115 R CA 1.378 57.475 56.100 -0.004 0.000 0.968 115 R CB -0.544 29.755 30.300 -0.003 0.000 0.861 115 R HN 0.418 nan 8.270 nan 0.000 0.440 116 A N 1.751 124.570 122.820 -0.001 0.000 1.877 116 A HA -0.206 4.114 4.320 0.000 0.000 0.216 116 A C 1.723 179.305 177.584 -0.004 0.000 1.186 116 A CA 1.609 53.645 52.037 -0.001 0.000 0.620 116 A CB -0.490 18.510 19.000 0.001 0.000 0.822 116 A HN 0.255 nan 8.150 nan 0.000 0.443 117 N N 0.299 118.996 118.700 -0.005 0.000 2.069 117 N HA -0.141 4.599 4.740 0.000 0.000 0.191 117 N C 1.616 177.120 175.510 -0.011 0.000 1.031 117 N CA 1.822 54.867 53.050 -0.009 0.000 0.852 117 N CB -0.572 37.907 38.487 -0.013 0.000 1.018 117 N HN 0.570 nan 8.380 nan 0.000 0.423 118 I N 0.992 121.555 120.570 -0.012 0.000 2.286 118 I HA -0.205 3.965 4.170 0.000 0.000 0.248 118 I C 2.283 178.393 176.117 -0.011 0.000 1.115 118 I CA 1.060 62.352 61.300 -0.014 0.000 1.392 118 I CB -0.250 37.740 38.000 -0.015 0.000 1.065 118 I HN 0.073 nan 8.210 nan 0.000 0.418 119 A N 0.633 123.448 122.820 -0.007 0.000 1.897 119 A HA -0.064 4.256 4.320 0.000 0.000 0.215 119 A C 2.549 180.131 177.584 -0.003 0.000 1.181 119 A CA 1.554 53.589 52.037 -0.004 0.000 0.620 119 A CB -0.853 18.146 19.000 -0.002 0.000 0.821 119 A HN 0.389 nan 8.150 nan 0.000 0.443 120 A N 0.562 123.380 122.820 -0.003 0.000 1.849 120 A HA -0.254 4.066 4.320 0.000 0.000 0.217 120 A C 1.780 179.362 177.584 -0.003 0.000 1.202 120 A CA 2.060 54.096 52.037 -0.002 0.000 0.629 120 A CB -0.898 18.101 19.000 -0.003 0.000 0.834 120 A HN 0.441 nan 8.150 nan 0.000 0.447 121 D N -0.092 120.304 120.400 -0.007 0.000 2.158 121 D HA -0.127 4.513 4.640 0.000 0.000 0.197 121 D C 1.665 177.959 176.300 -0.010 0.000 0.995 121 D CA 1.165 55.160 54.000 -0.009 0.000 0.846 121 D CB -0.302 40.489 40.800 -0.015 0.000 0.941 121 D HN 0.476 nan 8.370 nan 0.000 0.456 122 L N -0.140 121.077 121.223 -0.011 0.000 2.592 122 L HA 0.034 4.374 4.340 0.000 0.000 0.227 122 L C 0.160 177.029 176.870 -0.002 0.000 1.127 122 L CA -0.109 54.724 54.840 -0.011 0.000 0.884 122 L CB -0.085 41.964 42.059 -0.017 0.000 1.065 122 L HN -0.079 nan 8.230 nan 0.000 0.457 123 D N 1.211 121.612 120.400 0.001 0.000 2.697 123 D HA -0.206 4.435 4.640 0.000 0.000 0.238 123 D C -0.525 175.779 176.300 0.007 0.000 1.152 123 D CA 0.724 54.727 54.000 0.005 0.000 0.666 123 D CB -0.880 39.925 40.800 0.009 0.000 1.037 123 D HN 0.166 nan 8.370 nan 0.000 0.423 124 L N -0.061 121.165 121.223 0.005 0.000 2.333 124 L HA 0.628 4.968 4.340 0.000 0.000 0.269 124 L C -1.690 175.184 176.870 0.008 0.000 1.010 124 L CA -2.130 52.715 54.840 0.008 0.000 0.818 124 L CB 1.614 43.677 42.059 0.007 0.000 1.306 124 L HN -0.103 nan 8.230 nan 0.000 0.430 125 P HA -0.025 nan 4.420 nan 0.000 0.267 125 P C 0.458 177.761 177.300 0.006 0.000 1.200 125 P CA -0.283 62.822 63.100 0.008 0.000 0.772 125 P CB 0.635 32.341 31.700 0.011 0.000 0.855 126 L N 2.972 124.198 121.223 0.004 0.000 2.187 126 L HA -0.172 4.168 4.340 0.000 0.000 0.213 126 L C 1.422 178.293 176.870 0.002 0.000 1.100 126 L CA 1.961 56.802 54.840 0.002 0.000 0.765 126 L CB -0.931 41.128 42.059 0.001 0.000 0.904 126 L HN 0.409 nan 8.230 nan 0.000 0.437 127 D N -1.643 118.760 120.400 0.004 0.000 2.352 127 D HA -0.128 4.512 4.640 0.000 0.000 0.232 127 D C 1.543 177.846 176.300 0.005 0.000 1.055 127 D CA 0.466 54.468 54.000 0.003 0.000 0.891 127 D CB -0.273 40.529 40.800 0.004 0.000 0.897 127 D HN 0.357 nan 8.370 nan 0.000 0.529 128 R N -0.287 120.217 120.500 0.007 0.000 2.432 128 R HA 0.282 4.622 4.340 0.000 0.000 0.260 128 R C -0.496 175.807 176.300 0.005 0.000 0.935 128 R CA -0.132 55.974 56.100 0.009 0.000 1.080 128 R CB 1.398 31.707 30.300 0.015 0.000 1.155 128 R HN 0.022 nan 8.270 nan 0.000 0.531 129 V N 0.910 120.825 119.914 0.001 0.000 2.588 129 V HA 0.314 4.434 4.120 0.000 0.000 0.304 129 V C -0.898 175.193 176.094 -0.003 0.000 1.042 129 V CA -1.078 61.221 62.300 -0.002 0.000 0.877 129 V CB 1.993 33.813 31.823 -0.004 0.000 0.996 129 V HN 0.114 nan 8.190 nan 0.000 0.425 130 N N 2.498 121.195 118.700 -0.004 0.000 2.229 130 N HA 0.789 5.529 4.740 0.000 0.000 0.298 130 N C -1.714 173.792 175.510 -0.006 0.000 1.114 130 N CA -0.385 52.662 53.050 -0.005 0.000 0.776 130 N CB 2.377 40.861 38.487 -0.005 0.000 1.501 130 N HN 0.398 nan 8.380 nan 0.000 0.474 131 V N 2.385 122.295 119.914 -0.007 0.000 2.623 131 V HA 0.484 4.604 4.120 0.000 0.000 0.304 131 V C -0.555 175.534 176.094 -0.008 0.000 1.054 131 V CA -0.720 61.576 62.300 -0.008 0.000 0.882 131 V CB 1.650 33.469 31.823 -0.007 0.000 1.002 131 V HN 0.642 nan 8.190 nan 0.000 0.424 132 K N 2.574 122.970 120.400 -0.008 0.000 2.295 132 K HA 0.953 5.273 4.320 0.000 0.000 0.239 132 K C -0.677 175.917 176.600 -0.011 0.000 0.991 132 K CA -0.787 55.495 56.287 -0.009 0.000 0.845 132 K CB 2.567 35.062 32.500 -0.007 0.000 1.197 132 K HN 0.775 nan 8.250 nan 0.000 0.441 133 A N 1.687 124.499 122.820 -0.013 0.000 2.422 133 A HA 0.603 4.923 4.320 0.000 0.000 0.302 133 A C -1.311 176.263 177.584 -0.017 0.000 1.041 133 A CA -0.819 51.209 52.037 -0.015 0.000 0.708 133 A CB 1.214 20.203 19.000 -0.017 0.000 1.257 133 A HN 0.449 nan 8.150 nan 0.000 0.414 134 K N 1.023 121.412 120.400 -0.017 0.000 2.477 134 K HA 0.628 4.948 4.320 0.000 0.000 0.255 134 K C 0.000 176.587 176.600 -0.022 0.000 0.952 134 K CA -0.361 55.915 56.287 -0.018 0.000 0.826 134 K CB 2.108 34.600 32.500 -0.014 0.000 1.331 134 K HN 0.950 nan 8.250 nan 0.000 0.437 135 T N -1.766 112.774 114.554 -0.023 0.000 2.824 135 T HA 0.223 4.573 4.350 0.000 0.000 0.277 135 T C 0.589 175.272 174.700 -0.028 0.000 0.975 135 T CA -0.306 61.779 62.100 -0.025 0.000 0.966 135 T CB 0.680 69.535 68.868 -0.021 0.000 1.054 135 T HN 0.455 nan 8.240 nan 0.000 0.533 136 N N 0.114 118.794 118.700 -0.034 0.000 2.321 136 N HA 0.128 4.868 4.740 0.000 0.000 0.242 136 N C -0.397 175.090 175.510 -0.039 0.000 1.141 136 N CA -0.151 52.871 53.050 -0.046 0.000 0.864 136 N CB -0.302 38.138 38.487 -0.077 0.000 1.100 136 N HN 0.624 nan 8.380 nan 0.000 0.510 137 E N 0.641 120.825 120.200 -0.026 0.000 2.440 137 E HA -0.287 4.063 4.350 0.000 0.000 0.246 137 E C -0.400 176.189 176.600 -0.019 0.000 1.165 137 E CA 0.620 57.008 56.400 -0.020 0.000 0.726 137 E CB -1.384 28.304 29.700 -0.019 0.000 1.271 137 E HN 0.548 nan 8.360 nan 0.000 0.397 138 K N -1.755 118.634 120.400 -0.018 0.000 3.209 138 K HA -0.217 4.103 4.320 0.000 0.000 0.289 138 K C 0.132 176.721 176.600 -0.018 0.000 1.191 138 K CA 1.059 57.339 56.287 -0.012 0.000 0.851 138 K CB -1.132 31.367 32.500 -0.002 0.000 1.242 138 K HN 0.265 nan 8.250 nan 0.000 0.480 139 L N 0.611 121.812 121.223 -0.037 0.000 2.309 139 L HA 0.555 4.895 4.340 0.000 0.000 0.282 139 L C 1.176 177.995 176.870 -0.085 0.000 1.036 139 L CA 0.335 55.147 54.840 -0.047 0.000 0.806 139 L CB 1.638 43.668 42.059 -0.049 0.000 1.220 139 L HN 0.362 nan 8.230 nan 0.000 0.429 140 G N 1.756 110.515 108.800 -0.067 0.000 2.796 140 G HA2 -0.365 3.595 3.960 0.000 0.000 0.226 140 G HA3 -0.365 3.595 3.960 0.000 0.000 0.226 140 G C 0.157 175.007 174.900 -0.084 0.000 1.381 140 G CA 0.483 45.520 45.100 -0.105 0.000 0.867 140 G HN 0.870 nan 8.290 nan 0.000 0.552 141 Y N -1.397 118.921 120.300 0.029 0.000 2.193 141 Y HA 0.035 4.585 4.550 0.001 0.000 0.285 141 Y C 2.723 178.644 175.900 0.035 0.000 1.166 141 Y CA 1.895 60.014 58.100 0.032 0.000 1.181 141 Y CB -0.679 37.802 38.460 0.034 0.000 0.976 141 Y HN 0.399 nan 8.280 nan 0.000 0.520 142 L N 0.582 121.646 121.223 -0.266 0.000 2.027 142 L HA -0.045 4.295 4.340 0.000 0.000 0.206 142 L C 2.792 179.637 176.870 -0.042 0.000 1.074 142 L CA 1.272 56.048 54.840 -0.106 0.000 0.745 142 L CB -1.111 40.818 42.059 -0.216 0.000 0.898 142 L HN 0.496 nan 8.230 nan 0.000 0.433 143 G N -0.519 108.235 108.800 -0.076 0.000 2.509 143 G HA2 -0.179 3.782 3.960 0.000 0.000 0.218 143 G HA3 -0.179 3.782 3.960 0.000 0.000 0.218 143 G C 1.661 176.566 174.900 0.007 0.000 1.124 143 G CA 0.132 45.213 45.100 -0.032 0.000 0.776 143 G HN 0.295 nan 8.290 nan 0.000 0.547 144 R N -0.545 119.972 120.500 0.029 0.000 2.334 144 R HA 0.246 4.586 4.340 0.000 0.000 0.216 144 R C 1.581 177.926 176.300 0.075 0.000 0.905 144 R CA 0.417 56.549 56.100 0.053 0.000 1.064 144 R CB 0.375 30.713 30.300 0.063 0.000 1.046 144 R HN 0.298 nan 8.270 nan 0.000 0.508 145 G N 1.583 110.433 108.800 0.084 0.000 2.147 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 145 G C 0.404 175.382 174.900 0.130 0.000 1.005 145 G CA 0.391 45.559 45.100 0.112 0.000 0.713 145 G HN 0.435 nan 8.290 nan 0.000 0.515 146 E N -0.536 119.753 120.200 0.149 0.000 2.371 146 E HA 0.398 4.748 4.350 0.000 0.000 0.194 146 E C 1.523 178.215 176.600 0.154 0.000 1.012 146 E CA 0.655 57.142 56.400 0.145 0.000 0.860 146 E CB 0.357 30.149 29.700 0.152 0.000 0.811 146 E HN 0.831 nan 8.360 nan 0.000 0.502 147 G N -0.011 108.909 108.800 0.201 0.000 2.554 147 G HA2 0.588 4.549 3.960 0.000 0.000 0.306 147 G HA3 0.588 4.549 3.960 0.000 0.000 0.306 147 G C -1.683 173.315 174.900 0.163 0.000 1.320 147 G CA -0.841 44.368 45.100 0.180 0.000 0.800 147 G HN -0.004 nan 8.290 nan 0.000 0.481 148 I N 0.204 120.853 120.570 0.131 0.000 2.656 148 I HA 0.414 4.584 4.170 0.000 0.000 0.292 148 I C -0.638 175.512 176.117 0.056 0.000 1.144 148 I CA -0.593 60.753 61.300 0.077 0.000 1.038 148 I CB 2.727 40.752 38.000 0.041 0.000 1.244 148 I HN 0.662 nan 8.210 nan 0.000 0.420 149 E N 4.732 124.944 120.200 0.021 0.000 2.207 149 E HA 0.823 5.173 4.350 0.000 0.000 0.270 149 E C -1.478 175.079 176.600 -0.071 0.000 0.927 149 E CA -0.684 55.686 56.400 -0.049 0.000 0.799 149 E CB 2.093 31.795 29.700 0.003 0.000 1.172 149 E HN 0.671 nan 8.360 nan 0.000 0.404 150 A N 3.455 126.193 122.820 -0.136 0.000 2.401 150 A HA 0.516 4.836 4.320 0.000 0.000 0.310 150 A C -1.194 176.348 177.584 -0.071 0.000 1.075 150 A CA -0.675 51.312 52.037 -0.083 0.000 0.746 150 A CB 1.603 20.565 19.000 -0.063 0.000 1.277 150 A HN 0.676 nan 8.150 nan 0.000 0.425 151 Q N -0.092 119.707 119.800 -0.001 0.000 2.375 151 Q HA 0.729 5.070 4.340 0.000 0.000 0.271 151 Q C -0.774 175.245 176.000 0.032 0.000 1.074 151 Q CA -0.778 55.054 55.803 0.049 0.000 0.808 151 Q CB 2.597 31.380 28.738 0.076 0.000 1.327 151 Q HN 1.069 nan 8.270 nan 0.000 0.441 152 A N 0.936 123.782 122.820 0.043 0.000 2.515 152 A HA 0.928 5.248 4.320 0.000 0.000 0.298 152 A C -1.682 175.917 177.584 0.024 0.000 1.059 152 A CA -0.485 51.566 52.037 0.024 0.000 0.698 152 A CB 1.815 20.825 19.000 0.017 0.000 1.289 152 A HN 0.709 nan 8.150 nan 0.000 0.404 153 A N 0.219 123.045 122.820 0.011 0.000 2.414 153 A HA 0.960 5.280 4.320 0.000 0.000 0.306 153 A C -0.364 177.218 177.584 -0.003 0.000 1.054 153 A CA -0.015 52.026 52.037 0.006 0.000 0.724 153 A CB 1.528 20.531 19.000 0.006 0.000 1.267 153 A HN 2.533 nan 8.150 nan 0.000 0.418 154 A N 1.220 124.036 122.820 -0.008 0.000 2.427 154 A HA 0.664 4.984 4.320 0.000 0.000 0.298 154 A C -1.429 176.154 177.584 -0.001 0.000 1.036 154 A CA -0.388 51.643 52.037 -0.011 0.000 0.701 154 A CB 1.115 20.096 19.000 -0.033 0.000 1.250 154 A HN 1.444 nan 8.150 nan 0.000 0.412 155 L N 3.395 124.631 121.223 0.023 0.000 2.307 155 L HA 0.788 5.129 4.340 0.000 0.000 0.282 155 L C -0.072 176.856 176.870 0.097 0.000 1.051 155 L CA -0.122 54.759 54.840 0.068 0.000 0.804 155 L CB 1.667 43.774 42.059 0.081 0.000 1.197 155 L HN 1.011 nan 8.230 nan 0.000 0.431 156 V N 3.147 123.133 119.914 0.121 0.000 3.141 156 V HA 0.869 4.989 4.120 0.000 0.000 0.312 156 V C -1.434 174.761 176.094 0.168 0.000 1.157 156 V CA -0.788 61.582 62.300 0.117 0.000 1.041 156 V CB 1.920 33.746 31.823 0.005 0.000 1.071 156 V HN 0.615 nan 8.190 nan 0.000 0.441 157 V N 1.141 121.127 119.914 0.120 0.000 2.888 157 V HA 0.973 5.093 4.120 0.000 0.000 0.309 157 V C 0.300 176.437 176.094 0.071 0.000 1.114 157 V CA 0.327 62.574 62.300 -0.089 0.000 0.940 157 V CB 1.998 33.490 31.823 -0.552 0.000 1.021 157 V HN 1.668 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.495 120.500 -0.008 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.968 56.100 -0.220 0.000 0.921 158 R CB 0.000 30.087 30.300 -0.356 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535