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 1gan_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASAGVAVTNL NLKPGHCVEI KGSIPPDCKG FAVNLGEDAS NFLLHFNARF DATA SEQUENCE DLHGDVNKIV CNSKEADAWG SEQREGVFPF QQGAEVMVCF EYQTDKIIIK DATA SEQUENCE FSSGDQFSFP VRKVLPSIPF LSLEGLQFKS ITTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.757 177.584 0.288 0.000 1.274 1 A CA 0.000 52.173 52.037 0.227 0.000 0.836 1 A CB 0.000 19.089 19.000 0.149 0.000 0.831 2 S N -1.582 114.267 115.700 0.249 0.000 7.214 2 S HA 0.388 4.858 4.470 0.000 0.000 0.053 2 S C 0.624 175.321 174.600 0.161 0.000 1.473 2 S CA 1.699 60.045 58.200 0.244 0.000 1.050 2 S CB -1.085 62.283 63.200 0.281 0.000 1.190 2 S HN 2.347 nan 8.310 nan 0.000 0.542 3 A N 1.739 124.638 122.820 0.131 0.000 1.833 3 A HA 0.372 4.692 4.320 0.000 0.000 0.244 3 A C 1.465 179.092 177.584 0.072 0.000 1.289 3 A CA 1.810 53.903 52.037 0.093 0.000 0.735 3 A CB -2.071 16.986 19.000 0.095 0.000 1.194 3 A HN 2.377 nan 8.150 nan 0.000 0.272 4 G N -1.081 107.744 108.800 0.042 0.000 2.344 4 G HA2 0.518 4.478 3.960 0.000 0.000 0.282 4 G HA3 0.518 4.478 3.960 0.000 0.000 0.282 4 G C -0.500 174.373 174.900 -0.045 0.000 1.281 4 G CA -0.119 44.988 45.100 0.012 0.000 0.877 4 G HN 1.507 nan 8.290 nan 0.000 0.494 5 V N 0.901 120.743 119.914 -0.120 0.000 2.637 5 V HA 0.509 4.629 4.120 0.000 0.000 0.296 5 V C 0.808 176.758 176.094 -0.240 0.000 1.046 5 V CA 0.897 63.051 62.300 -0.244 0.000 1.066 5 V CB 0.837 32.346 31.823 -0.523 0.000 0.968 5 V HN 1.685 nan 8.190 nan 0.000 0.483 6 A N 5.523 128.207 122.820 -0.226 0.000 2.386 6 A HA 0.838 5.158 4.320 0.000 0.000 0.311 6 A C -1.154 176.262 177.584 -0.281 0.000 1.068 6 A CA -0.525 51.346 52.037 -0.276 0.000 0.743 6 A CB 1.969 20.911 19.000 -0.096 0.000 1.258 6 A HN 0.654 nan 8.150 nan 0.000 0.429 7 V N 2.217 121.895 119.914 -0.393 0.000 2.483 7 V HA 0.634 4.754 4.120 0.000 0.000 0.297 7 V C 0.290 176.268 176.094 -0.193 0.000 1.027 7 V CA -0.218 61.930 62.300 -0.254 0.000 0.855 7 V CB 1.558 33.237 31.823 -0.240 0.000 0.995 7 V HN 1.121 nan 8.190 nan 0.000 0.424 8 T N 0.658 115.190 114.554 -0.036 0.000 2.945 8 T HA 0.491 4.841 4.350 0.000 0.000 0.286 8 T C 0.396 175.112 174.700 0.028 0.000 1.025 8 T CA -0.605 61.539 62.100 0.075 0.000 1.039 8 T CB 1.310 70.260 68.868 0.136 0.000 1.068 8 T HN 0.625 nan 8.240 nan 0.000 0.497 9 N N -0.459 118.269 118.700 0.047 0.000 2.741 9 N HA -0.144 4.597 4.740 0.000 0.000 0.250 9 N C 0.592 176.103 175.510 0.003 0.000 1.115 9 N CA 0.719 53.783 53.050 0.024 0.000 0.724 9 N CB -1.118 37.379 38.487 0.016 0.000 1.090 9 N HN 0.720 nan 8.380 nan 0.000 0.558 10 L N 1.204 122.422 121.223 -0.009 0.000 2.046 10 L HA -0.031 4.309 4.340 0.000 0.000 0.208 10 L C 0.369 177.229 176.870 -0.017 0.000 1.077 10 L CA 2.097 56.918 54.840 -0.031 0.000 0.747 10 L CB -0.580 41.443 42.059 -0.061 0.000 0.896 10 L HN 0.348 nan 8.230 nan 0.000 0.432 11 N N -0.285 118.414 118.700 -0.001 0.000 2.669 11 N HA -0.253 4.487 4.740 0.000 0.000 0.266 11 N C -0.653 174.865 175.510 0.013 0.000 1.024 11 N CA 0.646 53.702 53.050 0.010 0.000 0.766 11 N CB -1.312 37.181 38.487 0.011 0.000 0.898 11 N HN 0.288 nan 8.380 nan 0.000 0.548 12 L N 0.715 121.950 121.223 0.019 0.000 2.361 12 L HA 0.230 4.570 4.340 0.000 0.000 0.278 12 L C 0.304 177.286 176.870 0.186 0.000 1.113 12 L CA 0.376 55.257 54.840 0.069 0.000 0.849 12 L CB 0.526 42.611 42.059 0.043 0.000 1.155 12 L HN 0.076 nan 8.230 nan 0.000 0.452 13 K N 5.768 126.317 120.400 0.249 0.000 2.123 13 K HA 0.501 4.821 4.320 0.000 0.000 0.248 13 K C -2.408 174.454 176.600 0.437 0.000 0.969 13 K CA -1.824 54.673 56.287 0.351 0.000 0.882 13 K CB 0.929 33.572 32.500 0.238 0.000 1.080 13 K HN 0.394 nan 8.250 nan 0.000 0.441 14 P HA -0.034 nan 4.420 nan 0.000 0.265 14 P C 0.370 177.608 177.300 -0.102 0.000 1.193 14 P CA 0.864 63.857 63.100 -0.179 0.000 0.765 14 P CB 0.532 32.032 31.700 -0.332 0.000 0.823 15 G N 1.160 109.851 108.800 -0.182 0.000 2.195 15 G HA2 -0.176 3.784 3.960 0.000 0.000 0.224 15 G HA3 -0.176 3.784 3.960 0.000 0.000 0.224 15 G C 0.002 174.643 174.900 -0.431 0.000 0.990 15 G CA -0.221 44.699 45.100 -0.300 0.000 0.639 15 G HN 0.633 nan 8.290 nan 0.000 0.514 16 H N -0.506 118.595 119.070 0.051 0.000 2.693 16 H HA 0.803 5.359 4.556 0.000 0.000 0.348 16 H C 0.618 176.000 175.328 0.090 0.000 1.222 16 H CA -0.126 55.961 56.048 0.064 0.000 1.270 16 H CB 1.962 31.765 29.762 0.068 0.000 1.798 16 H HN 0.901 nan 8.280 nan 0.000 0.592 17 C N -0.419 119.004 119.300 0.204 0.000 3.288 17 C HA 0.819 5.279 4.460 0.000 0.000 0.318 17 C C -1.067 173.995 174.990 0.119 0.000 1.356 17 C CA -0.884 58.221 59.018 0.145 0.000 1.359 17 C CB 0.440 28.227 27.740 0.079 0.000 1.688 17 C HN 0.649 nan 8.230 nan 0.000 0.467 18 V N 0.734 120.723 119.914 0.125 0.000 2.581 18 V HA 0.697 4.817 4.120 0.000 0.000 0.303 18 V C -0.262 175.899 176.094 0.111 0.000 1.041 18 V CA -0.242 62.121 62.300 0.105 0.000 0.907 18 V CB 1.511 33.390 31.823 0.093 0.000 0.994 18 V HN 1.069 nan 8.190 nan 0.000 0.442 19 E N 3.542 123.785 120.200 0.071 0.000 2.176 19 E HA 0.536 4.886 4.350 0.000 0.000 0.267 19 E C -1.671 174.969 176.600 0.066 0.000 0.893 19 E CA -0.695 55.729 56.400 0.040 0.000 0.761 19 E CB 1.628 31.332 29.700 0.006 0.000 1.133 19 E HN 0.589 nan 8.360 nan 0.000 0.409 20 I N 3.936 124.553 120.570 0.079 0.000 2.441 20 I HA 0.383 4.553 4.170 0.000 0.000 0.295 20 I C -0.187 175.960 176.117 0.049 0.000 0.994 20 I CA -0.669 60.691 61.300 0.099 0.000 1.144 20 I CB 1.555 39.648 38.000 0.156 0.000 1.314 20 I HN 0.543 nan 8.210 nan 0.000 0.445 21 K N 3.409 123.826 120.400 0.027 0.000 2.397 21 K HA 0.765 5.085 4.320 0.000 0.000 0.253 21 K C -0.574 175.995 176.600 -0.051 0.000 0.932 21 K CA -0.454 55.818 56.287 -0.024 0.000 0.795 21 K CB 2.714 35.181 32.500 -0.054 0.000 1.159 21 K HN 0.923 nan 8.250 nan 0.000 0.424 22 G N 0.575 109.336 108.800 -0.064 0.000 2.554 22 G HA2 0.374 4.335 3.960 0.000 0.000 0.306 22 G HA3 0.374 4.335 3.960 0.000 0.000 0.306 22 G C -1.597 173.247 174.900 -0.094 0.000 1.320 22 G CA -0.593 44.460 45.100 -0.079 0.000 0.800 22 G HN 0.426 nan 8.290 nan 0.000 0.481 23 S N -0.361 115.282 115.700 -0.094 0.000 2.532 23 S HA 0.547 5.017 4.470 0.000 0.000 0.299 23 S C -0.300 174.232 174.600 -0.113 0.000 1.105 23 S CA -0.379 57.770 58.200 -0.086 0.000 1.018 23 S CB 1.310 64.476 63.200 -0.057 0.000 1.021 23 S HN 0.497 nan 8.310 nan 0.000 0.483 24 I N 4.312 124.814 120.570 -0.113 0.000 2.337 24 I HA 0.234 4.404 4.170 0.000 0.000 0.291 24 I C -2.276 173.809 176.117 -0.053 0.000 1.046 24 I CA -2.188 59.051 61.300 -0.100 0.000 1.324 24 I CB 0.889 38.885 38.000 -0.005 0.000 1.409 24 I HN 0.261 nan 8.210 nan 0.000 0.494 25 P HA -0.017 nan 4.420 nan 0.000 0.266 25 P C -1.808 175.450 177.300 -0.069 0.000 1.193 25 P CA -0.811 62.269 63.100 -0.034 0.000 0.770 25 P CB 0.085 31.781 31.700 -0.007 0.000 0.836 26 P HA -0.141 nan 4.420 nan 0.000 0.228 26 P C 0.053 177.290 177.300 -0.105 0.000 1.151 26 P CA 1.544 64.594 63.100 -0.084 0.000 0.770 26 P CB 0.036 31.704 31.700 -0.053 0.000 0.786 27 D N -1.572 118.779 120.400 -0.082 0.000 2.891 27 D HA 0.049 4.689 4.640 0.000 0.000 0.332 27 D C -0.703 175.563 176.300 -0.057 0.000 1.369 27 D CA -0.821 53.136 54.000 -0.071 0.000 0.827 27 D CB -1.365 39.414 40.800 -0.036 0.000 1.141 27 D HN -0.090 nan 8.370 nan 0.000 0.464 28 C N 1.174 120.413 119.300 -0.102 0.000 2.373 28 C HA 0.265 4.725 4.460 0.000 0.000 0.354 28 C C 1.695 176.740 174.990 0.092 0.000 1.249 28 C CA -0.317 58.706 59.018 0.008 0.000 1.784 28 C CB -0.326 27.456 27.740 0.069 0.000 2.408 28 C HN 0.356 nan 8.230 nan 0.000 0.542 29 K N 2.946 123.432 120.400 0.144 0.000 2.155 29 K HA 0.232 4.552 4.320 0.000 0.000 0.203 29 K C 1.004 177.774 176.600 0.283 0.000 1.052 29 K CA 1.030 57.412 56.287 0.158 0.000 0.948 29 K CB 0.122 32.652 32.500 0.050 0.000 0.728 29 K HN 0.942 nan 8.250 nan 0.000 0.448 30 G N 0.016 109.011 108.800 0.325 0.000 2.338 30 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 30 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 30 G C -1.795 173.254 174.900 0.248 0.000 1.461 30 G CA -0.999 44.244 45.100 0.238 0.000 0.817 30 G HN 0.104 nan 8.290 nan 0.000 0.556 31 F N -1.456 118.510 119.950 0.027 0.000 2.662 31 F HA 0.968 5.495 4.527 0.000 0.000 0.312 31 F C -0.255 175.520 175.800 -0.042 0.000 1.113 31 F CA -1.161 56.849 58.000 0.017 0.000 0.951 31 F CB 1.578 40.597 39.000 0.031 0.000 1.344 31 F HN 1.287 nan 8.300 nan 0.000 0.462 32 A N 0.927 123.856 122.820 0.182 0.000 2.539 32 A HA 0.829 5.149 4.320 0.000 0.000 0.296 32 A C -2.078 175.604 177.584 0.163 0.000 1.073 32 A CA -0.912 51.140 52.037 0.026 0.000 0.700 32 A CB 1.870 20.823 19.000 -0.078 0.000 1.296 32 A HN 0.958 nan 8.150 nan 0.000 0.405 33 V N 1.909 121.888 119.914 0.108 0.000 2.483 33 V HA 0.377 4.497 4.120 0.000 0.000 0.297 33 V C -0.685 175.267 176.094 -0.236 0.000 1.027 33 V CA -0.625 61.655 62.300 -0.034 0.000 0.855 33 V CB 1.597 33.403 31.823 -0.028 0.000 0.995 33 V HN 0.935 nan 8.190 nan 0.000 0.424 34 N N 5.105 123.597 118.700 -0.346 0.000 2.342 34 N HA 0.748 5.488 4.740 0.000 0.000 0.293 34 N C -1.361 173.858 175.510 -0.485 0.000 1.026 34 N CA -0.673 52.043 53.050 -0.557 0.000 0.857 34 N CB 2.120 39.968 38.487 -1.065 0.000 1.256 34 N HN 0.475 nan 8.380 nan 0.000 0.484 35 L N 1.721 122.715 121.223 -0.381 0.000 2.381 35 L HA 0.813 5.153 4.340 0.000 0.000 0.274 35 L C 0.409 177.275 176.870 -0.007 0.000 0.988 35 L CA -0.494 54.216 54.840 -0.218 0.000 0.824 35 L CB 1.546 43.430 42.059 -0.292 0.000 1.263 35 L HN 0.827 nan 8.230 nan 0.000 0.410 36 G N 2.152 111.046 108.800 0.157 0.000 2.450 36 G HA2 0.224 4.184 3.960 0.000 0.000 0.273 36 G HA3 0.224 4.184 3.960 0.000 0.000 0.273 36 G C -0.241 174.777 174.900 0.196 0.000 1.221 36 G CA -0.236 45.001 45.100 0.228 0.000 0.900 36 G HN 0.532 nan 8.290 nan 0.000 0.483 37 E N -0.246 120.025 120.200 0.119 0.000 2.251 37 E HA 0.270 4.620 4.350 0.000 0.000 0.194 37 E C 0.098 176.650 176.600 -0.081 0.000 0.964 37 E CA 1.094 57.517 56.400 0.038 0.000 0.868 37 E CB 0.479 30.174 29.700 -0.008 0.000 0.828 37 E HN 0.602 nan 8.360 nan 0.000 0.481 38 D N -2.150 118.089 120.400 -0.269 0.000 2.970 38 D HA 0.279 4.919 4.640 0.000 0.000 0.344 38 D C 0.016 175.838 176.300 -0.796 0.000 1.365 38 D CA -0.299 53.282 54.000 -0.699 0.000 0.910 38 D CB 0.057 40.622 40.800 -0.392 0.000 1.445 38 D HN -0.119 nan 8.370 nan 0.000 0.532 39 A N -0.729 121.665 122.820 -0.711 0.000 2.168 39 A HA 0.148 4.468 4.320 0.000 0.000 0.215 39 A C 1.477 178.717 177.584 -0.572 0.000 1.152 39 A CA 1.255 53.064 52.037 -0.381 0.000 0.716 39 A CB -0.573 18.312 19.000 -0.192 0.000 0.794 39 A HN 0.331 nan 8.150 nan 0.000 0.465 40 S N 0.010 115.368 115.700 -0.571 0.000 2.559 40 S HA 0.167 4.637 4.470 0.000 0.000 0.226 40 S C 0.009 174.207 174.600 -0.670 0.000 1.000 40 S CA -0.465 57.360 58.200 -0.625 0.000 0.948 40 S CB 0.134 63.102 63.200 -0.388 0.000 0.870 40 S HN 0.571 nan 8.310 nan 0.000 0.497 41 N N 1.446 119.794 118.700 -0.586 0.000 2.540 41 N HA 0.369 5.109 4.740 0.000 0.000 0.275 41 N C -1.915 173.567 175.510 -0.046 0.000 1.053 41 N CA -0.170 52.682 53.050 -0.330 0.000 0.876 41 N CB 1.191 39.573 38.487 -0.176 0.000 1.284 41 N HN 0.018 nan 8.380 nan 0.000 0.518 42 F N 1.214 121.121 119.950 -0.071 0.000 2.482 42 F HA 0.383 4.910 4.527 0.000 0.000 0.331 42 F C 1.393 177.240 175.800 0.078 0.000 1.115 42 F CA -1.101 56.916 58.000 0.030 0.000 0.955 42 F CB 1.617 40.670 39.000 0.089 0.000 1.136 42 F HN 0.299 nan 8.300 nan 0.000 0.452 43 L N 2.413 123.802 121.223 0.278 0.000 2.179 43 L HA 0.222 4.562 4.340 0.000 0.000 0.208 43 L C -0.433 176.614 176.870 0.295 0.000 1.096 43 L CA 0.990 55.964 54.840 0.224 0.000 0.779 43 L CB 0.300 42.417 42.059 0.096 0.000 0.922 43 L HN 0.520 nan 8.230 nan 0.000 0.443 44 L N -0.981 120.354 121.223 0.186 0.000 2.543 44 L HA 0.348 4.688 4.340 0.000 0.000 0.265 44 L C -1.380 175.517 176.870 0.044 0.000 0.945 44 L CA -0.480 54.399 54.840 0.065 0.000 0.869 44 L CB 1.446 43.493 42.059 -0.020 0.000 1.294 44 L HN 0.090 nan 8.230 nan 0.000 0.405 45 H N 4.553 123.627 119.070 0.006 0.000 2.638 45 H HA 0.494 5.050 4.556 0.000 0.000 0.317 45 H C -1.982 173.364 175.328 0.029 0.000 1.006 45 H CA -0.533 55.554 56.048 0.066 0.000 1.222 45 H CB 1.069 31.078 29.762 0.411 0.000 1.419 45 H HN 0.567 nan 8.280 nan 0.000 0.489 46 F N 5.723 125.433 119.950 -0.399 0.000 2.332 46 F HA 0.343 4.870 4.527 0.000 0.000 0.368 46 F C -0.877 174.642 175.800 -0.468 0.000 1.110 46 F CA -0.534 57.304 58.000 -0.270 0.000 1.087 46 F CB 0.462 39.469 39.000 0.012 0.000 1.235 46 F HN 0.652 nan 8.300 nan 0.000 0.470 47 N N 4.908 123.095 118.700 -0.855 0.000 2.479 47 N HA 0.587 5.327 4.740 0.000 0.000 0.261 47 N C -1.233 173.796 175.510 -0.802 0.000 0.979 47 N CA -0.526 52.074 53.050 -0.750 0.000 0.930 47 N CB 1.048 39.259 38.487 -0.460 0.000 1.172 47 N HN 0.699 nan 8.380 nan 0.000 0.499 48 A N 4.023 126.212 122.820 -1.052 0.000 2.269 48 A HA 0.377 4.697 4.320 0.000 0.000 0.302 48 A C -0.087 177.175 177.584 -0.537 0.000 1.266 48 A CA -0.469 51.041 52.037 -0.878 0.000 0.894 48 A CB 0.283 18.292 19.000 -1.652 0.000 1.147 48 A HN 0.719 nan 8.150 nan 0.000 0.537 49 R N 2.785 123.136 120.500 -0.248 0.000 2.246 49 R HA 0.374 4.714 4.340 0.000 0.000 0.332 49 R C -0.605 175.507 176.300 -0.314 0.000 0.974 49 R CA -0.271 55.689 56.100 -0.233 0.000 0.837 49 R CB 0.629 30.812 30.300 -0.195 0.000 1.145 49 R HN 0.754 nan 8.270 nan 0.000 0.467 50 F N 0.555 120.495 119.950 -0.017 0.000 2.179 50 F HA -0.009 4.518 4.527 -0.000 0.000 0.292 50 F C 0.934 176.661 175.800 -0.121 0.000 1.089 50 F CA 0.897 58.874 58.000 -0.038 0.000 1.295 50 F CB 0.394 39.467 39.000 0.120 0.000 1.041 50 F HN 0.378 nan 8.300 nan 0.000 0.487 51 D N 0.109 120.571 120.400 0.104 0.000 2.584 51 D HA 0.306 4.946 4.640 0.000 0.000 0.238 51 D C -1.776 174.495 176.300 -0.049 0.000 1.302 51 D CA 0.071 54.075 54.000 0.007 0.000 0.884 51 D CB 0.220 41.039 40.800 0.031 0.000 1.456 51 D HN -0.050 nan 8.370 nan 0.000 0.528 52 L N 3.429 124.583 121.223 -0.115 0.000 2.526 52 L HA 0.440 4.780 4.340 0.000 0.000 0.263 52 L C -0.410 176.317 176.870 -0.237 0.000 0.943 52 L CA -0.257 54.427 54.840 -0.260 0.000 0.859 52 L CB 1.383 43.246 42.059 -0.327 0.000 1.313 52 L HN 0.418 nan 8.230 nan 0.000 0.406 53 H N 3.759 122.810 119.070 -0.031 0.000 2.820 53 H HA -0.181 4.375 4.556 0.000 0.000 0.295 53 H C 1.211 176.512 175.328 -0.046 0.000 1.187 53 H CA 1.375 57.398 56.048 -0.041 0.000 1.144 53 H CB -1.509 28.216 29.762 -0.061 0.000 1.354 53 H HN 1.209 nan 8.280 nan 0.000 0.395 54 G N -0.741 108.073 108.800 0.023 0.000 2.225 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 54 G C 0.005 174.889 174.900 -0.026 0.000 0.988 54 G CA 0.368 45.468 45.100 0.001 0.000 0.625 54 G HN 0.535 nan 8.290 nan 0.000 0.527 55 D N 0.149 120.527 120.400 -0.037 0.000 2.225 55 D HA 0.553 5.193 4.640 0.000 0.000 0.249 55 D C -0.085 176.144 176.300 -0.119 0.000 1.052 55 D CA 0.052 54.004 54.000 -0.081 0.000 0.909 55 D CB 2.165 42.913 40.800 -0.088 0.000 1.186 55 D HN 0.120 nan 8.370 nan 0.000 0.431 56 V N 2.773 122.593 119.914 -0.157 0.000 2.482 56 V HA 0.209 4.329 4.120 0.000 0.000 0.295 56 V C 0.161 176.053 176.094 -0.338 0.000 1.026 56 V CA -0.852 61.338 62.300 -0.184 0.000 0.856 56 V CB 1.111 32.867 31.823 -0.112 0.000 1.001 56 V HN 0.692 nan 8.190 nan 0.000 0.424 57 N N 3.277 121.623 118.700 -0.590 0.000 2.727 57 N HA -0.148 4.592 4.740 0.000 0.000 0.251 57 N C -0.458 174.375 175.510 -1.127 0.000 1.040 57 N CA 0.325 52.574 53.050 -1.334 0.000 0.712 57 N CB -0.222 37.800 38.487 -0.774 0.000 0.912 57 N HN 0.481 nan 8.380 nan 0.000 0.545 58 K N 0.832 120.776 120.400 -0.761 0.000 2.328 58 K HA 0.568 4.888 4.320 0.000 0.000 0.246 58 K C -0.097 176.442 176.600 -0.103 0.000 0.955 58 K CA -0.565 55.542 56.287 -0.300 0.000 0.817 58 K CB 2.013 34.390 32.500 -0.205 0.000 1.208 58 K HN 0.118 nan 8.250 nan 0.000 0.432 59 I N 2.171 122.733 120.570 -0.014 0.000 2.378 59 I HA 0.292 4.462 4.170 0.000 0.000 0.291 59 I C -0.589 175.436 176.117 -0.153 0.000 0.992 59 I CA -1.069 60.174 61.300 -0.095 0.000 1.154 59 I CB 1.791 39.796 38.000 0.008 0.000 1.315 59 I HN 0.013 nan 8.210 nan 0.000 0.448 60 V N 5.742 125.524 119.914 -0.219 0.000 2.483 60 V HA 0.389 4.509 4.120 0.000 0.000 0.297 60 V C -0.363 175.646 176.094 -0.142 0.000 1.027 60 V CA -0.520 61.699 62.300 -0.135 0.000 0.855 60 V CB 1.710 33.466 31.823 -0.112 0.000 0.995 60 V HN 0.802 nan 8.190 nan 0.000 0.424 61 C N 4.287 123.557 119.300 -0.050 0.000 2.454 61 C HA 0.872 5.332 4.460 0.000 0.000 0.336 61 C C 0.187 175.152 174.990 -0.042 0.000 1.189 61 C CA -0.357 58.585 59.018 -0.128 0.000 1.877 61 C CB 1.616 29.224 27.740 -0.220 0.000 2.348 61 C HN 0.972 nan 8.230 nan 0.000 0.508 62 N N -0.361 118.291 118.700 -0.081 0.000 3.355 62 N HA 0.438 5.178 4.740 0.000 0.000 0.238 62 N C -1.143 174.618 175.510 0.418 0.000 1.466 62 N CA -0.161 53.073 53.050 0.307 0.000 0.882 62 N CB 1.769 40.436 38.487 0.299 0.000 1.406 62 N HN 0.809 nan 8.380 nan 0.000 0.500 63 S N -0.089 115.953 115.700 0.569 0.000 2.726 63 S HA 0.796 5.266 4.470 0.000 0.000 0.308 63 S C -0.807 174.008 174.600 0.359 0.000 1.115 63 S CA -0.636 57.849 58.200 0.476 0.000 0.965 63 S CB 2.524 65.978 63.200 0.423 0.000 1.145 63 S HN 0.621 nan 8.310 nan 0.000 0.532 64 K N 0.022 120.490 120.400 0.115 0.000 2.550 64 K HA 0.362 4.682 4.320 0.000 0.000 0.252 64 K C -2.009 174.449 176.600 -0.236 0.000 0.943 64 K CA -0.184 55.948 56.287 -0.258 0.000 0.806 64 K CB 1.930 33.921 32.500 -0.849 0.000 1.289 64 K HN 0.845 nan 8.250 nan 0.000 0.435 65 E N 2.668 122.731 120.200 -0.228 0.000 2.241 65 E HA 0.442 4.792 4.350 0.000 0.000 0.263 65 E C -0.853 175.615 176.600 -0.219 0.000 0.882 65 E CA -0.040 56.253 56.400 -0.177 0.000 0.769 65 E CB 1.475 31.125 29.700 -0.084 0.000 1.185 65 E HN 0.836 nan 8.360 nan 0.000 0.415 66 A N 5.138 127.815 122.820 -0.238 0.000 2.791 66 A HA -0.234 4.086 4.320 0.000 0.000 0.292 66 A C 0.522 177.939 177.584 -0.278 0.000 1.487 66 A CA 1.265 53.168 52.037 -0.224 0.000 0.760 66 A CB -1.860 17.050 19.000 -0.150 0.000 1.031 66 A HN 1.025 nan 8.150 nan 0.000 0.503 67 D N -4.154 115.998 120.400 -0.414 0.000 2.911 67 D HA -0.226 4.414 4.640 0.000 0.000 0.199 67 D C 0.338 176.335 176.300 -0.505 0.000 1.041 67 D CA 1.899 55.605 54.000 -0.491 0.000 1.013 67 D CB -1.657 38.946 40.800 -0.328 0.000 1.093 67 D HN 1.995 nan 8.370 nan 0.000 0.431 68 A N 0.185 122.776 122.820 -0.383 0.000 2.274 68 A HA 0.468 4.788 4.320 0.000 0.000 0.309 68 A C -0.175 177.248 177.584 -0.269 0.000 1.226 68 A CA -0.417 51.468 52.037 -0.253 0.000 0.853 68 A CB 0.403 19.331 19.000 -0.120 0.000 1.146 68 A HN 0.165 nan 8.150 nan 0.000 0.518 69 W N 2.025 123.290 121.300 -0.058 0.000 2.202 69 W HA 0.467 5.127 4.660 -0.000 0.000 0.332 69 W C 1.033 177.556 176.519 0.008 0.000 1.263 69 W CA 0.628 57.954 57.345 -0.032 0.000 1.223 69 W CB 1.091 30.521 29.460 -0.049 0.000 1.128 69 W HN 0.926 nan 8.180 nan 0.000 0.573 70 G N 0.480 109.478 108.800 0.330 0.000 2.714 70 G HA2 0.328 4.288 3.960 0.000 0.000 0.197 70 G HA3 0.328 4.288 3.960 0.000 0.000 0.197 70 G C -0.736 174.293 174.900 0.214 0.000 1.449 70 G CA -0.734 44.500 45.100 0.223 0.000 1.065 70 G HN 0.364 nan 8.290 nan 0.000 0.575 71 S N 0.604 116.413 115.700 0.182 0.000 2.513 71 S HA 0.272 4.742 4.470 0.000 0.000 0.276 71 S C -0.107 174.615 174.600 0.203 0.000 1.254 71 S CA -0.275 58.015 58.200 0.149 0.000 1.053 71 S CB 1.093 64.356 63.200 0.105 0.000 0.958 71 S HN 0.463 nan 8.310 nan 0.000 0.491 72 E N 1.934 122.223 120.200 0.149 0.000 2.383 72 E HA 0.132 4.482 4.350 0.000 0.000 0.264 72 E C -0.075 176.629 176.600 0.174 0.000 1.050 72 E CA -0.160 56.331 56.400 0.151 0.000 0.896 72 E CB 0.598 30.326 29.700 0.046 0.000 0.982 72 E HN 0.493 nan 8.360 nan 0.000 0.424 73 Q N 2.840 122.779 119.800 0.232 0.000 2.325 73 Q HA 0.326 4.666 4.340 0.000 0.000 0.270 73 Q C -1.145 174.911 176.000 0.094 0.000 1.020 73 Q CA -0.677 55.252 55.803 0.210 0.000 0.785 73 Q CB 1.099 30.086 28.738 0.414 0.000 1.259 73 Q HN 0.377 nan 8.270 nan 0.000 0.452 74 R N 2.094 122.606 120.500 0.020 0.000 2.460 74 R HA 0.404 4.744 4.340 0.000 0.000 0.303 74 R C -0.790 175.448 176.300 -0.102 0.000 0.968 74 R CA -0.677 55.396 56.100 -0.045 0.000 0.889 74 R CB 1.435 31.711 30.300 -0.040 0.000 1.123 74 R HN 0.516 nan 8.270 nan 0.000 0.455 75 E N 0.460 120.565 120.200 -0.159 0.000 2.221 75 E HA 0.223 4.573 4.350 0.000 0.000 0.268 75 E C 0.562 177.096 176.600 -0.109 0.000 0.933 75 E CA -0.506 55.760 56.400 -0.223 0.000 0.809 75 E CB 1.969 31.384 29.700 -0.474 0.000 1.190 75 E HN 0.841 nan 8.360 nan 0.000 0.406 76 G N 0.827 109.577 108.800 -0.084 0.000 2.494 76 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 76 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 76 G C 0.566 175.463 174.900 -0.005 0.000 1.140 76 G CA 0.488 45.565 45.100 -0.038 0.000 0.801 76 G HN 0.312 nan 8.290 nan 0.000 0.536 77 V N -2.198 117.719 119.914 0.005 0.000 2.546 77 V HA 0.731 4.851 4.120 0.000 0.000 0.284 77 V C -0.951 175.157 176.094 0.024 0.000 1.050 77 V CA -1.115 61.191 62.300 0.011 0.000 0.981 77 V CB 1.364 33.200 31.823 0.023 0.000 0.990 77 V HN 0.056 nan 8.190 nan 0.000 0.474 78 F N 7.611 127.429 119.950 -0.220 0.000 2.824 78 F HA 0.610 5.137 4.527 0.000 0.000 0.375 78 F C -2.024 173.505 175.800 -0.451 0.000 1.190 78 F CA -1.944 55.883 58.000 -0.287 0.000 1.180 78 F CB 2.077 40.997 39.000 -0.134 0.000 1.477 78 F HN 0.552 nan 8.300 nan 0.000 0.542 79 P HA 0.175 nan 4.420 nan 0.000 0.236 79 P C -1.051 175.628 177.300 -1.035 0.000 1.709 79 P CA 0.297 62.825 63.100 -0.953 0.000 0.942 79 P CB -0.418 30.666 31.700 -1.025 0.000 1.615 80 F N 0.573 120.264 119.950 -0.431 0.000 2.561 80 F HA 0.520 5.047 4.527 0.000 0.000 0.321 80 F C 0.573 176.497 175.800 0.207 0.000 1.065 80 F CA -0.856 57.034 58.000 -0.182 0.000 0.934 80 F CB 1.799 40.588 39.000 -0.352 0.000 1.215 80 F HN -0.120 nan 8.300 nan 0.000 0.471 81 Q N 1.279 121.374 119.800 0.492 0.000 2.289 81 Q HA 0.403 4.743 4.340 0.000 0.000 0.270 81 Q C -1.546 174.579 176.000 0.207 0.000 1.038 81 Q CA -1.075 54.953 55.803 0.376 0.000 0.812 81 Q CB 2.268 31.117 28.738 0.186 0.000 1.300 81 Q HN 0.748 nan 8.270 nan 0.000 0.427 82 Q N 0.494 120.228 119.800 -0.109 0.000 2.386 82 Q HA 0.280 4.620 4.340 0.000 0.000 0.282 82 Q C 0.968 176.907 176.000 -0.103 0.000 1.050 82 Q CA 1.960 57.583 55.803 -0.300 0.000 0.918 82 Q CB 0.250 28.687 28.738 -0.501 0.000 1.266 82 Q HN 1.081 nan 8.270 nan 0.000 0.423 83 G N 0.307 109.056 108.800 -0.085 0.000 2.245 83 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 83 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 83 G C 0.273 175.161 174.900 -0.020 0.000 0.985 83 G CA 0.108 45.180 45.100 -0.047 0.000 0.625 83 G HN 0.895 nan 8.290 nan 0.000 0.536 84 A N -0.046 122.778 122.820 0.007 0.000 2.239 84 A HA 0.774 5.094 4.320 0.000 0.000 0.303 84 A C 0.362 177.950 177.584 0.007 0.000 1.114 84 A CA 0.585 52.635 52.037 0.021 0.000 0.871 84 A CB 0.562 19.597 19.000 0.058 0.000 1.201 84 A HN 1.264 nan 8.150 nan 0.000 0.506 85 E N -0.378 119.826 120.200 0.006 0.000 2.204 85 E HA 0.552 4.902 4.350 0.000 0.000 0.276 85 E C -1.145 175.462 176.600 0.013 0.000 0.974 85 E CA -0.663 55.728 56.400 -0.015 0.000 0.815 85 E CB 1.449 31.136 29.700 -0.022 0.000 1.119 85 E HN 0.346 nan 8.360 nan 0.000 0.393 86 V N 3.547 123.452 119.914 -0.016 0.000 2.769 86 V HA 0.515 4.635 4.120 0.000 0.000 0.312 86 V C -0.147 175.970 176.094 0.038 0.000 1.058 86 V CA -0.950 61.379 62.300 0.047 0.000 0.952 86 V CB 1.406 33.211 31.823 -0.030 0.000 1.019 86 V HN 0.824 nan 8.190 nan 0.000 0.445 87 M N 3.915 123.567 119.600 0.088 0.000 2.164 87 M HA 0.558 5.038 4.480 0.000 0.000 0.260 87 M C -1.266 175.071 176.300 0.062 0.000 0.974 87 M CA -0.149 55.178 55.300 0.045 0.000 1.020 87 M CB 2.095 34.709 32.600 0.024 0.000 1.903 87 M HN 0.465 nan 8.290 nan 0.000 0.469 88 V N 2.910 122.819 119.914 -0.008 0.000 2.638 88 V HA 0.756 4.876 4.120 0.000 0.000 0.306 88 V C -1.326 174.532 176.094 -0.393 0.000 1.052 88 V CA -0.333 61.852 62.300 -0.192 0.000 0.885 88 V CB 1.641 33.344 31.823 -0.201 0.000 0.999 88 V HN 1.020 nan 8.190 nan 0.000 0.424 89 C N 6.176 125.139 119.300 -0.562 0.000 2.411 89 C HA 0.705 5.165 4.460 0.000 0.000 0.330 89 C C -0.576 173.969 174.990 -0.741 0.000 1.224 89 C CA -0.780 57.966 59.018 -0.454 0.000 1.770 89 C CB 0.736 28.329 27.740 -0.244 0.000 2.297 89 C HN 0.755 nan 8.230 nan 0.000 0.507 90 F N 1.420 121.269 119.950 -0.169 0.000 2.382 90 F HA 0.392 4.919 4.527 0.000 0.000 0.361 90 F C 0.393 176.158 175.800 -0.058 0.000 1.109 90 F CA -0.332 57.576 58.000 -0.154 0.000 1.031 90 F CB 0.767 39.677 39.000 -0.150 0.000 1.234 90 F HN 0.615 nan 8.300 nan 0.000 0.445 91 E N 3.189 123.433 120.200 0.073 0.000 2.200 91 E HA 0.136 4.486 4.350 0.000 0.000 0.283 91 E C -1.574 175.138 176.600 0.187 0.000 1.015 91 E CA -0.746 55.710 56.400 0.093 0.000 0.819 91 E CB 0.902 30.606 29.700 0.006 0.000 1.081 91 E HN 0.544 nan 8.360 nan 0.000 0.397 92 Y N 4.311 124.644 120.300 0.054 0.000 2.367 92 Y HA 0.299 4.849 4.550 0.000 0.000 0.342 92 Y C -0.918 175.005 175.900 0.038 0.000 0.979 92 Y CA -0.602 57.535 58.100 0.062 0.000 1.161 92 Y CB 0.899 39.405 38.460 0.076 0.000 1.155 92 Y HN 0.530 nan 8.280 nan 0.000 0.503 93 Q N 1.700 121.386 119.800 -0.190 0.000 2.351 93 Q HA 0.313 4.653 4.340 0.000 0.000 0.273 93 Q C 1.053 176.780 176.000 -0.454 0.000 1.077 93 Q CA -0.019 55.591 55.803 -0.320 0.000 0.843 93 Q CB 1.972 30.642 28.738 -0.114 0.000 1.367 93 Q HN 0.768 nan 8.270 nan 0.000 0.449 94 T N -2.338 111.988 114.554 -0.380 0.000 2.915 94 T HA -0.146 4.204 4.350 0.000 0.000 0.269 94 T C 0.757 175.429 174.700 -0.047 0.000 1.071 94 T CA 1.640 63.602 62.100 -0.229 0.000 1.132 94 T CB -0.051 68.728 68.868 -0.147 0.000 0.878 94 T HN 0.734 nan 8.240 nan 0.000 0.479 95 D N 1.487 121.865 120.400 -0.037 0.000 2.366 95 D HA 0.076 4.716 4.640 0.000 0.000 0.205 95 D C 0.757 177.081 176.300 0.040 0.000 1.022 95 D CA 0.089 54.093 54.000 0.006 0.000 0.868 95 D CB 0.208 41.004 40.800 -0.007 0.000 0.953 95 D HN 0.687 nan 8.370 nan 0.000 0.514 96 K N -0.628 119.811 120.400 0.064 0.000 2.658 96 K HA 0.468 4.788 4.320 0.000 0.000 0.293 96 K C -1.514 175.200 176.600 0.189 0.000 1.026 96 K CA -0.890 55.471 56.287 0.122 0.000 0.871 96 K CB 1.313 33.865 32.500 0.086 0.000 1.524 96 K HN -0.208 nan 8.250 nan 0.000 0.400 97 I N 2.045 122.765 120.570 0.250 0.000 2.406 97 I HA 0.318 4.488 4.170 0.000 0.000 0.290 97 I C -0.687 175.522 176.117 0.153 0.000 0.999 97 I CA -0.917 60.539 61.300 0.260 0.000 1.124 97 I CB 1.288 39.482 38.000 0.323 0.000 1.289 97 I HN 0.555 nan 8.210 nan 0.000 0.441 98 I N 7.117 127.719 120.570 0.053 0.000 2.353 98 I HA 0.291 4.461 4.170 0.000 0.000 0.293 98 I C 0.005 175.974 176.117 -0.246 0.000 0.992 98 I CA -0.097 61.154 61.300 -0.082 0.000 1.268 98 I CB 1.103 39.052 38.000 -0.085 0.000 1.387 98 I HN 0.297 nan 8.210 nan 0.000 0.478 99 I N 7.159 127.414 120.570 -0.524 0.000 2.330 99 I HA 0.338 4.508 4.170 0.000 0.000 0.289 99 I C -0.163 175.319 176.117 -1.057 0.000 1.001 99 I CA -0.296 60.449 61.300 -0.925 0.000 1.193 99 I CB 0.523 37.804 38.000 -1.198 0.000 1.345 99 I HN 0.424 nan 8.210 nan 0.000 0.461 100 K N 5.964 125.801 120.400 -0.939 0.000 2.207 100 K HA 0.666 4.986 4.320 0.000 0.000 0.255 100 K C -1.233 174.916 176.600 -0.752 0.000 0.941 100 K CA -0.623 55.228 56.287 -0.727 0.000 0.825 100 K CB 1.787 34.054 32.500 -0.387 0.000 1.119 100 K HN 0.157 nan 8.250 nan 0.000 0.430 101 F N 0.285 120.130 119.950 -0.174 0.000 2.507 101 F HA 0.142 4.669 4.527 0.000 0.000 0.327 101 F C 1.751 177.495 175.800 -0.095 0.000 1.068 101 F CA -0.984 56.941 58.000 -0.125 0.000 0.965 101 F CB 1.757 40.691 39.000 -0.110 0.000 1.192 101 F HN 0.649 nan 8.300 nan 0.000 0.476 102 S N -0.540 115.237 115.700 0.128 0.000 2.399 102 S HA -0.175 4.295 4.470 0.000 0.000 0.231 102 S C 1.543 176.169 174.600 0.044 0.000 1.022 102 S CA 1.228 59.458 58.200 0.050 0.000 0.983 102 S CB -0.945 62.278 63.200 0.039 0.000 0.803 102 S HN 0.618 nan 8.310 nan 0.000 0.480 103 S N 0.627 116.362 115.700 0.059 0.000 2.660 103 S HA 0.408 4.878 4.470 0.000 0.000 0.228 103 S C 1.681 176.310 174.600 0.047 0.000 0.966 103 S CA 0.386 58.601 58.200 0.024 0.000 0.940 103 S CB -0.926 62.251 63.200 -0.038 0.000 0.773 103 S HN 1.329 nan 8.310 nan 0.000 0.535 104 G N 1.353 110.191 108.800 0.063 0.000 2.284 104 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 104 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 104 G C -0.198 174.754 174.900 0.087 0.000 0.997 104 G CA 0.221 45.350 45.100 0.049 0.000 0.621 104 G HN 0.583 nan 8.290 nan 0.000 0.534 105 D N 1.001 121.507 120.400 0.177 0.000 2.423 105 D HA 0.412 5.052 4.640 0.000 0.000 0.238 105 D C 0.505 176.955 176.300 0.250 0.000 1.142 105 D CA 0.971 55.149 54.000 0.297 0.000 0.884 105 D CB 1.078 42.142 40.800 0.441 0.000 1.199 105 D HN 0.651 nan 8.370 nan 0.000 0.438 106 Q N 1.127 121.036 119.800 0.181 0.000 2.426 106 Q HA 0.468 4.808 4.340 0.000 0.000 0.278 106 Q C -1.892 174.199 176.000 0.150 0.000 1.007 106 Q CA -0.796 54.981 55.803 -0.043 0.000 0.850 106 Q CB 1.586 30.288 28.738 -0.060 0.000 1.427 106 Q HN 0.448 nan 8.270 nan 0.000 0.391 107 F N -0.456 119.474 119.950 -0.033 0.000 2.741 107 F HA 0.792 5.319 4.527 0.000 0.000 0.311 107 F C -1.480 174.361 175.800 0.068 0.000 1.149 107 F CA -0.588 57.448 58.000 0.059 0.000 0.930 107 F CB 1.063 40.148 39.000 0.141 0.000 1.312 107 F HN 0.487 nan 8.300 nan 0.000 0.450 108 S N 1.101 117.046 115.700 0.408 0.000 2.638 108 S HA 0.873 5.343 4.470 0.000 0.000 0.302 108 S C -1.645 173.261 174.600 0.510 0.000 1.096 108 S CA -0.603 57.772 58.200 0.292 0.000 0.953 108 S CB 2.298 65.599 63.200 0.167 0.000 1.107 108 S HN 1.140 nan 8.310 nan 0.000 0.503 109 F N 2.064 122.163 119.950 0.250 0.000 2.569 109 F HA 0.656 5.183 4.527 0.000 0.000 0.312 109 F C -2.732 173.182 175.800 0.190 0.000 1.109 109 F CA -2.129 56.028 58.000 0.262 0.000 0.919 109 F CB 2.234 41.425 39.000 0.319 0.000 1.211 109 F HN 0.473 nan 8.300 nan 0.000 0.446 110 P HA 0.077 nan 4.420 nan 0.000 0.271 110 P C -0.823 176.383 177.300 -0.157 0.000 1.216 110 P CA -0.018 62.928 63.100 -0.257 0.000 0.776 110 P CB 1.575 33.099 31.700 -0.294 0.000 0.881 111 V N 5.889 125.826 119.914 0.037 0.000 2.405 111 V HA 0.133 4.253 4.120 0.000 0.000 0.264 111 V C 1.816 177.957 176.094 0.078 0.000 1.048 111 V CA 0.163 62.547 62.300 0.142 0.000 0.966 111 V CB 0.023 31.979 31.823 0.222 0.000 1.015 111 V HN 0.533 nan 8.190 nan 0.000 0.477 112 R N 3.037 123.592 120.500 0.091 0.000 2.300 112 R HA 0.211 4.551 4.340 0.000 0.000 0.199 112 R C 0.605 176.950 176.300 0.076 0.000 0.920 112 R CA 0.159 56.297 56.100 0.063 0.000 1.046 112 R CB 0.369 30.709 30.300 0.067 0.000 0.984 112 R HN 0.525 nan 8.270 nan 0.000 0.493 113 K N 1.061 121.522 120.400 0.102 0.000 2.656 113 K HA 0.169 4.489 4.320 0.000 0.000 0.253 113 K C -1.331 175.340 176.600 0.119 0.000 1.002 113 K CA -0.395 55.946 56.287 0.089 0.000 0.880 113 K CB 1.783 34.330 32.500 0.078 0.000 1.232 113 K HN -0.182 nan 8.250 nan 0.000 0.456 114 V N 5.975 125.956 119.914 0.112 0.000 2.405 114 V HA 0.251 4.371 4.120 0.000 0.000 0.264 114 V C 0.161 176.342 176.094 0.144 0.000 1.048 114 V CA -0.386 62.005 62.300 0.152 0.000 0.966 114 V CB 0.238 32.125 31.823 0.107 0.000 1.015 114 V HN 0.599 nan 8.190 nan 0.000 0.477 115 L N 7.531 128.873 121.223 0.197 0.000 2.325 115 L HA 0.453 4.793 4.340 0.000 0.000 0.278 115 L C -0.827 176.165 176.870 0.203 0.000 1.023 115 L CA -1.641 53.288 54.840 0.148 0.000 0.811 115 L CB 2.068 44.181 42.059 0.090 0.000 1.249 115 L HN 0.379 nan 8.230 nan 0.000 0.431 116 P HA -0.080 nan 4.420 nan 0.000 0.218 116 P C 0.103 177.519 177.300 0.193 0.000 1.149 116 P CA 0.830 64.014 63.100 0.141 0.000 0.817 116 P CB 0.332 32.084 31.700 0.087 0.000 0.785 117 S N -1.457 114.338 115.700 0.158 0.000 2.547 117 S HA 0.502 4.972 4.470 0.000 0.000 0.270 117 S C -0.797 173.826 174.600 0.037 0.000 1.150 117 S CA -1.013 57.273 58.200 0.143 0.000 0.850 117 S CB 0.892 64.153 63.200 0.101 0.000 1.118 117 S HN -0.073 nan 8.310 nan 0.000 0.461 118 I N 2.975 123.515 120.570 -0.049 0.000 2.312 118 I HA 0.337 4.507 4.170 0.000 0.000 0.291 118 I C -1.534 174.575 176.117 -0.014 0.000 1.031 118 I CA -2.210 59.033 61.300 -0.094 0.000 1.293 118 I CB 1.723 39.582 38.000 -0.235 0.000 1.403 118 I HN 0.588 nan 8.210 nan 0.000 0.484 119 P HA 0.031 nan 4.420 nan 0.000 0.252 119 P C -0.079 177.299 177.300 0.130 0.000 1.218 119 P CA 0.505 63.645 63.100 0.068 0.000 0.807 119 P CB 0.382 32.126 31.700 0.073 0.000 1.072 120 F N 0.907 120.831 119.950 -0.043 0.000 2.551 120 F HA 0.644 5.171 4.527 0.000 0.000 0.316 120 F C -1.462 174.286 175.800 -0.087 0.000 1.089 120 F CA -1.336 56.640 58.000 -0.040 0.000 0.915 120 F CB 1.867 40.873 39.000 0.009 0.000 1.186 120 F HN -0.305 nan 8.300 nan 0.000 0.456 121 L N 5.059 125.767 121.223 -0.860 0.000 2.431 121 L HA 0.791 5.131 4.340 0.000 0.000 0.266 121 L C -1.485 174.800 176.870 -0.975 0.000 0.978 121 L CA -0.177 54.237 54.840 -0.711 0.000 0.822 121 L CB 2.075 43.887 42.059 -0.411 0.000 1.310 121 L HN 0.767 nan 8.230 nan 0.000 0.409 122 S N 4.438 119.753 115.700 -0.641 0.000 2.536 122 S HA 0.727 5.197 4.470 0.000 0.000 0.271 122 S C -1.221 173.260 174.600 -0.197 0.000 1.134 122 S CA -0.894 57.063 58.200 -0.405 0.000 0.897 122 S CB 1.526 64.605 63.200 -0.201 0.000 1.094 122 S HN 0.599 nan 8.310 nan 0.000 0.473 123 L N 1.661 122.817 121.223 -0.111 0.000 2.330 123 L HA 0.708 5.048 4.340 0.000 0.000 0.271 123 L C -0.226 176.676 176.870 0.054 0.000 1.013 123 L CA -0.713 54.119 54.840 -0.014 0.000 0.816 123 L CB 1.796 43.850 42.059 -0.009 0.000 1.287 123 L HN 0.781 nan 8.230 nan 0.000 0.435 124 E N 0.429 120.701 120.200 0.120 0.000 2.290 124 E HA 0.358 4.708 4.350 0.000 0.000 0.274 124 E C 0.136 176.850 176.600 0.191 0.000 0.889 124 E CA -0.377 56.112 56.400 0.149 0.000 0.760 124 E CB 2.089 31.896 29.700 0.178 0.000 1.206 124 E HN 0.853 nan 8.360 nan 0.000 0.419 125 G N 2.114 111.005 108.800 0.152 0.000 2.187 125 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 125 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 125 G C -0.302 174.668 174.900 0.118 0.000 1.000 125 G CA 0.640 45.836 45.100 0.159 0.000 0.718 125 G HN 0.305 nan 8.290 nan 0.000 0.519 126 L N -0.009 121.249 121.223 0.059 0.000 2.362 126 L HA 0.599 4.939 4.340 0.000 0.000 0.275 126 L C 0.087 176.958 176.870 0.003 0.000 0.998 126 L CA -0.854 53.951 54.840 -0.059 0.000 0.820 126 L CB 1.738 43.711 42.059 -0.144 0.000 1.270 126 L HN 0.241 nan 8.230 nan 0.000 0.415 127 Q N 4.677 124.470 119.800 -0.011 0.000 2.337 127 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 127 Q C -0.834 175.204 176.000 0.064 0.000 0.997 127 Q CA -0.354 55.472 55.803 0.038 0.000 0.925 127 Q CB 0.825 29.567 28.738 0.007 0.000 1.212 127 Q HN 0.559 nan 8.270 nan 0.000 0.436 128 F N 2.836 122.759 119.950 -0.045 0.000 2.529 128 F HA 0.036 4.563 4.527 0.000 0.000 0.365 128 F C 0.280 176.059 175.800 -0.035 0.000 1.102 128 F CA 0.680 58.655 58.000 -0.042 0.000 1.271 128 F CB 0.675 39.653 39.000 -0.037 0.000 1.120 128 F HN 0.384 nan 8.300 nan 0.000 0.579 129 K N 2.394 122.386 120.400 -0.680 0.000 2.354 129 K HA 0.245 4.565 4.320 0.000 0.000 0.210 129 K C -0.493 175.551 176.600 -0.927 0.000 1.184 129 K CA 0.557 56.434 56.287 -0.684 0.000 0.880 129 K CB 0.503 32.820 32.500 -0.306 0.000 1.328 129 K HN 0.692 nan 8.250 nan 0.000 0.466 130 S N -0.141 115.221 115.700 -0.565 0.000 2.550 130 S HA 0.585 5.055 4.470 0.000 0.000 0.270 130 S C -1.040 173.594 174.600 0.058 0.000 1.145 130 S CA -0.973 57.075 58.200 -0.253 0.000 0.852 130 S CB 1.568 64.682 63.200 -0.142 0.000 1.119 130 S HN 0.088 nan 8.310 nan 0.000 0.465 131 I N 1.732 122.409 120.570 0.179 0.000 2.447 131 I HA 0.487 4.657 4.170 0.000 0.000 0.287 131 I C -0.814 175.352 176.117 0.082 0.000 1.023 131 I CA -0.316 61.078 61.300 0.157 0.000 1.083 131 I CB 2.357 40.465 38.000 0.180 0.000 1.245 131 I HN 0.715 nan 8.210 nan 0.000 0.434 132 T N 3.399 117.985 114.554 0.054 0.000 2.876 132 T HA 0.576 4.926 4.350 0.000 0.000 0.289 132 T C -0.341 174.381 174.700 0.036 0.000 1.014 132 T CA -0.622 61.499 62.100 0.035 0.000 0.986 132 T CB 2.072 70.953 68.868 0.022 0.000 1.021 132 T HN 0.459 nan 8.240 nan 0.000 0.458 133 T N 2.254 116.826 114.554 0.030 0.000 2.908 133 T HA 0.699 5.049 4.350 0.000 0.000 0.290 133 T C -0.562 174.164 174.700 0.043 0.000 1.034 133 T CA -0.918 61.204 62.100 0.037 0.000 1.010 133 T CB 2.366 71.243 68.868 0.015 0.000 1.068 133 T HN 0.553 nan 8.240 nan 0.000 0.481 134 E N 0.000 120.248 120.200 0.081 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.468 56.400 0.114 0.000 0.976 134 E CB 0.000 29.751 29.700 0.085 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440