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 3lw3_1_B DATA FIRST_RESID -3 DATA SEQUENCE GAMEMNMADA PLEEGLLVCT RLDQNLCAEL ISFGSGKATV CLTPKEFMLC DATA SEQUENCE EDDVVHAGFI VGAASFAALC ALNKKNSLIS SMKVNLLAPI EIKQEIYFNA DATA SEQUENCE TITHTSSKKS TIRVEGEFME IKVFEGDFEI LVFXXRPFK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.911 174.900 0.019 0.000 0.946 -3 G CA 0.000 45.111 45.100 0.019 0.000 0.502 -2 A N -0.783 122.049 122.820 0.019 0.000 2.604 -2 A HA 0.639 4.959 4.320 -0.001 0.000 0.295 -2 A C 0.818 178.412 177.584 0.017 0.000 1.067 -2 A CA 0.341 52.390 52.037 0.019 0.000 0.683 -2 A CB 1.468 20.482 19.000 0.023 0.000 1.281 -2 A HN 1.503 nan 8.150 nan 0.000 0.407 -1 M N 0.570 120.179 119.600 0.015 0.000 2.144 -1 M HA -0.229 4.250 4.480 -0.001 0.000 0.260 -1 M C 1.579 177.888 176.300 0.015 0.000 1.067 -1 M CA 2.807 58.114 55.300 0.013 0.000 1.095 -1 M CB -0.284 32.323 32.600 0.011 0.000 1.365 -1 M HN 0.946 nan 8.290 nan 0.000 0.406 0 E N -0.008 120.203 120.200 0.019 0.000 2.209 0 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 0 E C 1.817 178.432 176.600 0.026 0.000 0.993 0 E CA 1.476 57.889 56.400 0.022 0.000 0.819 0 E CB -0.445 29.270 29.700 0.025 0.000 0.745 0 E HN 0.519 nan 8.360 nan 0.000 0.477 1 M N 0.783 120.399 119.600 0.026 0.000 2.236 1 M HA 0.047 4.526 4.480 -0.001 0.000 0.266 1 M C 0.395 176.704 176.300 0.016 0.000 1.070 1 M CA 0.648 55.964 55.300 0.027 0.000 1.137 1 M CB -0.756 31.860 32.600 0.028 0.000 1.378 1 M HN 0.048 nan 8.290 nan 0.000 0.426 2 N N 0.612 119.320 118.700 0.012 0.000 2.317 2 N HA 0.345 5.084 4.740 -0.001 0.000 0.245 2 N C -0.132 175.384 175.510 0.010 0.000 1.294 2 N CA 0.159 53.213 53.050 0.007 0.000 0.924 2 N CB 0.402 38.892 38.487 0.006 0.000 1.186 2 N HN 0.158 nan 8.380 nan 0.000 0.495 3 M N -1.047 118.558 119.600 0.008 0.000 4.046 3 M HA -0.126 4.354 4.480 -0.001 0.000 0.157 3 M C 0.425 176.731 176.300 0.010 0.000 1.532 3 M CA -0.068 55.238 55.300 0.010 0.000 1.097 3 M CB -0.444 32.164 32.600 0.014 0.000 1.346 3 M HN 0.694 nan 8.290 nan 0.000 0.191 4 A N 2.673 125.498 122.820 0.008 0.000 1.954 4 A HA -0.217 4.103 4.320 -0.001 0.000 0.222 4 A C 1.292 178.883 177.584 0.011 0.000 1.199 4 A CA 2.626 54.667 52.037 0.008 0.000 0.657 4 A CB -0.409 18.595 19.000 0.007 0.000 0.823 4 A HN 0.962 nan 8.150 nan 0.000 0.463 5 D N -1.039 119.370 120.400 0.014 0.000 2.424 5 D HA 0.446 5.086 4.640 -0.001 0.000 0.220 5 D C 0.404 176.718 176.300 0.025 0.000 1.150 5 D CA 0.263 54.274 54.000 0.019 0.000 0.831 5 D CB -0.788 40.023 40.800 0.017 0.000 0.981 5 D HN 0.448 nan 8.370 nan 0.000 0.500 6 A N 1.754 124.589 122.820 0.025 0.000 2.566 6 A HA 0.331 4.650 4.320 -0.001 0.000 0.245 6 A C -1.994 175.617 177.584 0.045 0.000 1.056 6 A CA -0.685 51.372 52.037 0.034 0.000 0.757 6 A CB -0.384 18.635 19.000 0.032 0.000 0.979 6 A HN 0.162 nan 8.150 nan 0.000 0.508 7 P HA 0.067 nan 4.420 nan 0.000 0.268 7 P C 0.984 178.342 177.300 0.097 0.000 1.205 7 P CA -0.482 62.658 63.100 0.067 0.000 0.771 7 P CB 0.471 32.209 31.700 0.063 0.000 0.858 8 L N 3.031 124.324 121.223 0.116 0.000 2.081 8 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 8 L C 1.644 178.680 176.870 0.278 0.000 1.080 8 L CA 2.077 57.028 54.840 0.185 0.000 0.754 8 L CB -0.793 41.378 42.059 0.186 0.000 0.893 8 L HN 0.293 nan 8.230 nan 0.000 0.433 9 E N -0.582 119.724 120.200 0.177 0.000 2.418 9 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 9 E C 1.881 178.557 176.600 0.127 0.000 1.026 9 E CA 0.692 57.169 56.400 0.128 0.000 0.862 9 E CB -0.102 29.644 29.700 0.076 0.000 0.799 9 E HN 0.536 nan 8.360 nan 0.000 0.518 10 E N 0.231 120.512 120.200 0.136 0.000 2.086 10 E HA -0.170 4.179 4.350 -0.001 0.000 0.200 10 E C 1.745 178.427 176.600 0.136 0.000 1.012 10 E CA 1.682 58.148 56.400 0.110 0.000 0.812 10 E CB -0.522 29.231 29.700 0.089 0.000 0.743 10 E HN 0.285 nan 8.360 nan 0.000 0.453 11 G N -0.661 108.282 108.800 0.238 0.000 3.233 11 G HA2 0.094 4.053 3.960 -0.001 0.000 0.227 11 G HA3 0.094 4.053 3.960 -0.001 0.000 0.227 11 G C -0.141 174.920 174.900 0.269 0.000 1.175 11 G CA -0.326 44.936 45.100 0.269 0.000 0.781 11 G HN 0.198 nan 8.290 nan 0.000 0.542 12 L N 1.155 122.430 121.223 0.086 0.000 2.278 12 L HA 0.418 4.758 4.340 -0.001 0.000 0.287 12 L C 1.002 177.829 176.870 -0.072 0.000 1.072 12 L CA -0.213 54.496 54.840 -0.218 0.000 0.819 12 L CB 0.804 42.631 42.059 -0.386 0.000 1.176 12 L HN 0.017 nan 8.230 nan 0.000 0.435 13 L N 4.870 126.061 121.223 -0.053 0.000 2.477 13 L HA 0.215 4.555 4.340 -0.001 0.000 0.220 13 L C 0.551 177.419 176.870 -0.003 0.000 1.106 13 L CA 0.040 54.878 54.840 -0.003 0.000 0.851 13 L CB 0.147 42.221 42.059 0.024 0.000 0.994 13 L HN 0.429 nan 8.230 nan 0.000 0.462 14 V N -0.766 119.135 119.914 -0.022 0.000 2.713 14 V HA 0.209 4.328 4.120 -0.001 0.000 0.307 14 V C 0.435 176.553 176.094 0.039 0.000 1.052 14 V CA -0.690 61.618 62.300 0.013 0.000 0.967 14 V CB 1.702 33.531 31.823 0.011 0.000 1.019 14 V HN 0.414 nan 8.190 nan 0.000 0.459 15 C N 3.815 123.138 119.300 0.039 0.000 3.899 15 C HA -0.161 4.298 4.460 -0.001 0.000 0.297 15 C C 2.033 177.014 174.990 -0.015 0.000 1.371 15 C CA 1.124 60.149 59.018 0.011 0.000 2.088 15 C CB -2.968 24.782 27.740 0.017 0.000 1.346 15 C HN 1.218 nan 8.230 nan 0.000 0.658 16 T N -2.062 112.486 114.554 -0.009 0.000 2.929 16 T HA -0.139 4.211 4.350 -0.001 0.000 0.271 16 T C 1.564 176.244 174.700 -0.032 0.000 1.085 16 T CA 1.407 63.499 62.100 -0.014 0.000 1.125 16 T CB -0.076 68.789 68.868 -0.005 0.000 0.874 16 T HN 0.727 nan 8.240 nan 0.000 0.494 17 R N 0.082 120.555 120.500 -0.044 0.000 2.334 17 R HA 0.345 4.684 4.340 -0.001 0.000 0.216 17 R C 0.208 176.458 176.300 -0.083 0.000 0.905 17 R CA -0.323 55.745 56.100 -0.053 0.000 1.064 17 R CB -0.499 29.774 30.300 -0.045 0.000 1.046 17 R HN 0.349 nan 8.270 nan 0.000 0.508 18 L N 3.073 124.222 121.223 -0.124 0.000 2.418 18 L HA 0.062 4.402 4.340 -0.001 0.000 0.274 18 L C -0.159 176.599 176.870 -0.185 0.000 1.135 18 L CA -0.164 54.557 54.840 -0.199 0.000 0.870 18 L CB 0.410 42.249 42.059 -0.367 0.000 1.154 18 L HN -0.086 nan 8.230 nan 0.000 0.462 19 D N 3.740 124.054 120.400 -0.143 0.000 2.352 19 D HA 0.061 4.701 4.640 -0.001 0.000 0.245 19 D C 0.914 177.143 176.300 -0.117 0.000 1.224 19 D CA 0.160 54.099 54.000 -0.102 0.000 0.879 19 D CB 0.820 41.578 40.800 -0.068 0.000 1.057 19 D HN 0.646 nan 8.370 nan 0.000 0.491 20 Q N 2.423 122.154 119.800 -0.115 0.000 2.248 20 Q HA -0.181 4.158 4.340 -0.001 0.000 0.208 20 Q C 1.091 177.086 176.000 -0.009 0.000 0.984 20 Q CA 0.923 56.672 55.803 -0.090 0.000 0.875 20 Q CB 0.092 28.826 28.738 -0.008 0.000 0.910 20 Q HN 0.480 nan 8.270 nan 0.000 0.433 21 N N 0.333 119.040 118.700 0.012 0.000 2.364 21 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 21 N C 1.239 176.840 175.510 0.153 0.000 1.022 21 N CA 0.958 54.047 53.050 0.064 0.000 0.883 21 N CB 0.048 38.558 38.487 0.037 0.000 0.965 21 N HN 0.325 nan 8.380 nan 0.000 0.438 22 L N -1.681 119.614 121.223 0.120 0.000 2.640 22 L HA 0.230 4.570 4.340 -0.001 0.000 0.230 22 L C 1.587 178.617 176.870 0.268 0.000 1.123 22 L CA -0.118 54.876 54.840 0.256 0.000 0.900 22 L CB 0.191 42.352 42.059 0.169 0.000 1.146 22 L HN 0.170 nan 8.230 nan 0.000 0.484 23 C N -0.389 118.975 119.300 0.106 0.000 3.120 23 C HA 0.793 5.252 4.460 -0.001 0.000 0.222 23 C C 0.317 175.344 174.990 0.060 0.000 2.428 23 C CA 0.667 59.721 59.018 0.061 0.000 1.422 23 C CB 1.001 28.651 27.740 -0.150 0.000 1.236 23 C HN 0.419 nan 8.230 nan 0.000 0.746 24 A N 0.595 123.453 122.820 0.064 0.000 2.590 24 A HA 0.539 4.858 4.320 -0.001 0.000 0.294 24 A C -1.427 176.265 177.584 0.181 0.000 1.046 24 A CA -0.261 51.851 52.037 0.125 0.000 0.684 24 A CB 0.177 19.276 19.000 0.164 0.000 1.279 24 A HN 0.561 nan 8.150 nan 0.000 0.415 25 E N 0.948 121.231 120.200 0.139 0.000 2.289 25 E HA 0.409 4.759 4.350 -0.001 0.000 0.278 25 E C -0.869 175.840 176.600 0.181 0.000 1.032 25 E CA -0.598 55.890 56.400 0.147 0.000 0.854 25 E CB 0.748 30.501 29.700 0.088 0.000 1.046 25 E HN 0.642 nan 8.360 nan 0.000 0.409 26 L N 6.260 127.611 121.223 0.214 0.000 2.367 26 L HA 0.064 4.404 4.340 -0.001 0.000 0.275 26 L C 0.317 177.269 176.870 0.136 0.000 1.129 26 L CA 0.301 55.224 54.840 0.137 0.000 0.839 26 L CB 0.696 42.834 42.059 0.132 0.000 1.133 26 L HN 0.708 nan 8.230 nan 0.000 0.453 27 I N 1.974 122.624 120.570 0.133 0.000 3.194 27 I HA 0.219 4.389 4.170 -0.001 0.000 0.271 27 I C 0.635 176.836 176.117 0.141 0.000 1.150 27 I CA 0.818 62.208 61.300 0.150 0.000 1.440 27 I CB -0.755 37.361 38.000 0.192 0.000 1.276 27 I HN 0.749 nan 8.210 nan 0.000 0.457 28 S N 0.867 116.660 115.700 0.155 0.000 2.587 28 S HA 0.704 5.173 4.470 -0.001 0.000 0.269 28 S C -1.010 173.741 174.600 0.251 0.000 1.154 28 S CA -0.747 57.540 58.200 0.145 0.000 0.824 28 S CB 2.298 65.528 63.200 0.050 0.000 1.118 28 S HN 0.151 nan 8.310 nan 0.000 0.462 29 F N -2.024 117.910 119.950 -0.026 0.000 2.719 29 F HA 0.950 5.477 4.527 -0.000 0.000 0.309 29 F C -0.250 175.537 175.800 -0.022 0.000 1.138 29 F CA 0.064 58.041 58.000 -0.039 0.000 0.943 29 F CB 1.056 40.017 39.000 -0.064 0.000 1.304 29 F HN 1.653 nan 8.300 nan 0.000 0.445 30 G N 0.012 108.824 108.800 0.019 0.000 2.335 30 G HA2 0.466 4.425 3.960 -0.001 0.000 0.592 30 G HA3 0.466 4.425 3.960 -0.001 0.000 0.592 30 G C -0.350 174.538 174.900 -0.020 0.000 1.442 30 G CA -0.306 44.749 45.100 -0.075 0.000 0.976 30 G HN 1.980 nan 8.290 nan 0.000 0.652 31 S N -1.225 114.465 115.700 -0.016 0.000 3.587 31 S HA 0.114 4.583 4.470 -0.001 0.000 0.337 31 S C 2.442 177.047 174.600 0.008 0.000 1.119 31 S CA 2.391 60.586 58.200 -0.008 0.000 0.976 31 S CB -1.328 61.858 63.200 -0.024 0.000 0.922 31 S HN 2.934 nan 8.310 nan 0.000 0.503 32 G N -0.439 108.376 108.800 0.027 0.000 2.143 32 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.249 32 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.249 32 G C -0.192 174.729 174.900 0.034 0.000 0.981 32 G CA 0.835 45.952 45.100 0.029 0.000 0.665 32 G HN 0.719 nan 8.290 nan 0.000 0.528 33 K N -0.628 119.796 120.400 0.041 0.000 2.433 33 K HA 0.893 5.212 4.320 -0.001 0.000 0.252 33 K C -0.317 176.324 176.600 0.068 0.000 1.015 33 K CA -0.309 56.005 56.287 0.044 0.000 0.860 33 K CB 2.387 34.906 32.500 0.032 0.000 1.359 33 K HN 0.970 nan 8.250 nan 0.000 0.452 34 A N 0.506 123.359 122.820 0.055 0.000 2.604 34 A HA 0.675 4.994 4.320 -0.001 0.000 0.295 34 A C -1.424 176.190 177.584 0.050 0.000 1.067 34 A CA -0.633 51.441 52.037 0.061 0.000 0.683 34 A CB 1.975 20.971 19.000 -0.007 0.000 1.281 34 A HN 0.462 nan 8.150 nan 0.000 0.407 35 T N 1.119 115.713 114.554 0.067 0.000 2.881 35 T HA 0.654 5.003 4.350 -0.001 0.000 0.290 35 T C -0.358 174.400 174.700 0.096 0.000 1.000 35 T CA -0.164 62.004 62.100 0.113 0.000 0.978 35 T CB 1.242 70.201 68.868 0.151 0.000 0.997 35 T HN 1.802 nan 8.240 nan 0.000 0.443 36 V N -0.249 119.738 119.914 0.121 0.000 3.046 36 V HA 0.891 5.011 4.120 -0.001 0.000 0.316 36 V C -0.640 175.555 176.094 0.168 0.000 1.104 36 V CA -0.965 61.403 62.300 0.114 0.000 1.006 36 V CB 1.698 33.545 31.823 0.040 0.000 1.058 36 V HN 1.032 nan 8.190 nan 0.000 0.440 37 C N 4.654 123.995 119.300 0.067 0.000 2.364 37 C HA 0.779 5.239 4.460 -0.001 0.000 0.324 37 C C -0.691 174.275 174.990 -0.039 0.000 1.234 37 C CA -0.493 58.433 59.018 -0.154 0.000 1.417 37 C CB 0.242 27.725 27.740 -0.428 0.000 2.101 37 C HN 1.116 nan 8.230 nan 0.000 0.466 38 L N 7.024 128.259 121.223 0.021 0.000 2.265 38 L HA 0.634 4.973 4.340 -0.001 0.000 0.289 38 L C 0.406 177.260 176.870 -0.027 0.000 1.033 38 L CA 0.448 55.318 54.840 0.051 0.000 0.814 38 L CB 1.538 43.712 42.059 0.192 0.000 1.203 38 L HN 0.834 nan 8.230 nan 0.000 0.423 39 T N 3.573 118.097 114.554 -0.049 0.000 2.929 39 T HA 0.558 4.907 4.350 -0.001 0.000 0.331 39 T C -2.526 172.112 174.700 -0.103 0.000 1.120 39 T CA -1.938 60.126 62.100 -0.060 0.000 0.973 39 T CB 0.492 69.333 68.868 -0.045 0.000 1.036 39 T HN 0.384 nan 8.240 nan 0.000 0.502 40 P HA 0.253 nan 4.420 nan 0.000 0.268 40 P C -0.122 177.007 177.300 -0.285 0.000 1.205 40 P CA -0.374 62.594 63.100 -0.221 0.000 0.771 40 P CB 0.574 32.170 31.700 -0.173 0.000 0.858 41 K N 2.239 122.335 120.400 -0.506 0.000 2.166 41 K HA 0.236 4.555 4.320 -0.001 0.000 0.245 41 K C 1.255 177.529 176.600 -0.544 0.000 0.967 41 K CA -0.682 55.292 56.287 -0.522 0.000 0.863 41 K CB 0.770 32.852 32.500 -0.697 0.000 1.107 41 K HN 0.389 nan 8.250 nan 0.000 0.436 42 E N 0.556 120.587 120.200 -0.282 0.000 2.130 42 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 42 E C 1.435 177.932 176.600 -0.172 0.000 0.998 42 E CA 1.811 58.111 56.400 -0.167 0.000 0.806 42 E CB -0.363 29.308 29.700 -0.047 0.000 0.738 42 E HN 0.571 nan 8.360 nan 0.000 0.459 43 F N -0.678 119.187 119.950 -0.142 0.000 2.408 43 F HA -0.030 4.495 4.527 -0.002 0.000 0.300 43 F C 1.810 177.470 175.800 -0.233 0.000 1.090 43 F CA 0.670 58.580 58.000 -0.150 0.000 1.427 43 F CB -0.412 38.507 39.000 -0.135 0.000 1.070 43 F HN -0.104 nan 8.300 nan 0.000 0.549 44 M N 0.620 119.736 119.600 -0.806 0.000 2.561 44 M HA 0.197 4.677 4.480 -0.001 0.000 0.238 44 M C 0.179 176.391 176.300 -0.147 0.000 1.131 44 M CA 0.177 55.000 55.300 -0.795 0.000 1.046 44 M CB -0.022 31.892 32.600 -1.143 0.000 1.532 44 M HN 0.082 nan 8.290 nan 0.000 0.497 45 L N -0.492 120.666 121.223 -0.109 0.000 2.416 45 L HA -0.014 4.326 4.340 -0.001 0.000 0.272 45 L C 1.252 178.157 176.870 0.059 0.000 1.161 45 L CA -0.606 54.229 54.840 -0.008 0.000 0.845 45 L CB 1.312 43.350 42.059 -0.036 0.000 1.119 45 L HN 0.338 nan 8.230 nan 0.000 0.464 46 C N 2.292 121.657 119.300 0.107 0.000 2.602 46 C HA 0.142 4.601 4.460 -0.001 0.000 0.282 46 C C 1.096 176.117 174.990 0.052 0.000 1.313 46 C CA 0.208 59.285 59.018 0.098 0.000 1.699 46 C CB -0.260 27.613 27.740 0.223 0.000 2.124 46 C HN 0.785 nan 8.230 nan 0.000 0.509 47 E N 0.978 121.208 120.200 0.050 0.000 2.281 47 E HA 0.218 4.568 4.350 -0.001 0.000 0.257 47 E C 0.311 176.918 176.600 0.011 0.000 0.971 47 E CA -0.511 55.905 56.400 0.027 0.000 0.839 47 E CB 0.423 30.140 29.700 0.027 0.000 1.238 47 E HN 0.238 nan 8.360 nan 0.000 0.412 48 D N 1.087 121.489 120.400 0.004 0.000 2.170 48 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 48 D C 0.645 176.937 176.300 -0.013 0.000 1.004 48 D CA 1.755 55.752 54.000 -0.006 0.000 0.860 48 D CB -0.002 40.796 40.800 -0.004 0.000 0.931 48 D HN 0.428 nan 8.370 nan 0.000 0.448 49 D N -0.969 119.426 120.400 -0.009 0.000 2.538 49 D HA 0.107 4.746 4.640 -0.001 0.000 0.231 49 D C -0.376 175.916 176.300 -0.015 0.000 1.229 49 D CA -0.235 53.754 54.000 -0.018 0.000 0.828 49 D CB 0.189 40.980 40.800 -0.015 0.000 1.035 49 D HN -0.064 nan 8.370 nan 0.000 0.495 50 V N 0.838 120.752 119.914 0.001 0.000 2.532 50 V HA 0.230 4.350 4.120 -0.001 0.000 0.294 50 V C 0.127 176.246 176.094 0.042 0.000 1.036 50 V CA -1.074 61.237 62.300 0.018 0.000 0.876 50 V CB 2.060 33.905 31.823 0.037 0.000 1.012 50 V HN -0.071 nan 8.190 nan 0.000 0.432 51 V N 4.220 124.154 119.914 0.033 0.000 2.655 51 V HA 0.082 4.201 4.120 -0.001 0.000 0.300 51 V C 0.845 177.037 176.094 0.163 0.000 1.044 51 V CA -0.121 62.220 62.300 0.068 0.000 1.095 51 V CB 0.516 32.355 31.823 0.027 0.000 0.952 51 V HN 0.867 nan 8.190 nan 0.000 0.485 52 H N 3.748 122.901 119.070 0.139 0.000 3.001 52 H HA 0.042 4.596 4.556 -0.003 0.000 0.334 52 H C 1.281 176.691 175.328 0.137 0.000 1.034 52 H CA 0.196 56.339 56.048 0.157 0.000 1.420 52 H CB 1.254 31.155 29.762 0.232 0.000 1.405 52 H HN 0.843 nan 8.280 nan 0.000 0.593 53 A N 4.472 127.046 122.820 -0.409 0.000 1.986 53 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 53 A C 2.468 179.883 177.584 -0.281 0.000 1.171 53 A CA 1.629 53.500 52.037 -0.277 0.000 0.640 53 A CB -1.046 17.806 19.000 -0.247 0.000 0.811 53 A HN 0.919 nan 8.150 nan 0.000 0.451 54 G N -1.133 107.378 108.800 -0.482 0.000 2.440 54 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 54 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 54 G C 1.303 175.995 174.900 -0.346 0.000 1.154 54 G CA 1.205 46.109 45.100 -0.325 0.000 0.767 54 G HN 0.475 nan 8.290 nan 0.000 0.552 55 F N 0.562 120.515 119.950 0.004 0.000 2.206 55 F HA 0.107 4.634 4.527 0.000 0.000 0.298 55 F C 2.577 178.313 175.800 -0.107 0.000 1.090 55 F CA 0.171 58.151 58.000 -0.032 0.000 1.323 55 F CB -0.192 38.801 39.000 -0.013 0.000 1.028 55 F HN 0.005 nan 8.300 nan 0.000 0.492 56 I N -0.270 120.333 120.570 0.054 0.000 2.142 56 I HA -0.202 3.968 4.170 -0.001 0.000 0.240 56 I C 2.457 178.392 176.117 -0.304 0.000 1.078 56 I CA 1.215 62.490 61.300 -0.042 0.000 1.343 56 I CB -1.474 36.569 38.000 0.073 0.000 1.046 56 I HN -0.035 nan 8.210 nan 0.000 0.405 57 V N 1.245 121.076 119.914 -0.139 0.000 2.427 57 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 57 V C 2.681 178.691 176.094 -0.139 0.000 1.051 57 V CA 1.782 64.046 62.300 -0.060 0.000 1.048 57 V CB -1.476 30.407 31.823 0.100 0.000 0.666 57 V HN 0.514 nan 8.190 nan 0.000 0.456 58 G N -0.095 108.607 108.800 -0.163 0.000 2.440 58 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 58 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 58 G C 1.778 176.555 174.900 -0.204 0.000 1.154 58 G CA 1.102 46.111 45.100 -0.151 0.000 0.767 58 G HN 0.599 nan 8.290 nan 0.000 0.552 59 A N 1.188 123.801 122.820 -0.345 0.000 1.902 59 A HA 0.258 4.577 4.320 -0.001 0.000 0.217 59 A C 2.837 179.972 177.584 -0.748 0.000 1.181 59 A CA 2.332 54.064 52.037 -0.508 0.000 0.623 59 A CB -0.853 17.700 19.000 -0.746 0.000 0.818 59 A HN 0.821 nan 8.150 nan 0.000 0.443 60 A N -0.544 121.649 122.820 -1.045 0.000 1.902 60 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 60 A C 2.449 179.650 177.584 -0.639 0.000 1.181 60 A CA 2.116 53.706 52.037 -0.745 0.000 0.623 60 A CB -0.913 17.816 19.000 -0.451 0.000 0.818 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 S N -0.983 114.412 115.700 -0.508 0.000 2.359 61 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 61 S C 1.694 176.138 174.600 -0.260 0.000 1.035 61 S CA 1.535 59.450 58.200 -0.475 0.000 1.018 61 S CB -0.526 62.606 63.200 -0.113 0.000 0.876 61 S HN 0.625 nan 8.310 nan 0.000 0.448 62 F N 2.829 122.595 119.950 -0.308 0.000 2.095 62 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 62 F C 2.383 178.057 175.800 -0.210 0.000 1.104 62 F CA 0.870 58.739 58.000 -0.219 0.000 1.232 62 F CB -1.208 37.686 39.000 -0.178 0.000 0.987 62 F HN 0.166 nan 8.300 nan 0.000 0.475 63 A N 0.658 123.269 122.820 -0.348 0.000 1.892 63 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 63 A C 2.518 179.935 177.584 -0.278 0.000 1.188 63 A CA 2.614 54.446 52.037 -0.343 0.000 0.631 63 A CB -1.700 17.209 19.000 -0.152 0.000 0.822 63 A HN 0.566 nan 8.150 nan 0.000 0.447 64 A N -0.434 122.185 122.820 -0.335 0.000 1.865 64 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 64 A C 2.219 179.706 177.584 -0.163 0.000 1.191 64 A CA 1.713 53.581 52.037 -0.283 0.000 0.623 64 A CB -0.739 17.902 19.000 -0.599 0.000 0.826 64 A HN 0.499 nan 8.150 nan 0.000 0.444 65 L N -0.838 120.290 121.223 -0.158 0.000 2.046 65 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 65 L C 2.698 179.505 176.870 -0.105 0.000 1.077 65 L CA 1.398 56.195 54.840 -0.071 0.000 0.747 65 L CB -0.626 41.433 42.059 0.001 0.000 0.896 65 L HN 0.512 nan 8.230 nan 0.000 0.432 66 C N -0.522 118.644 119.300 -0.224 0.000 2.432 66 C HA -0.083 4.376 4.460 -0.001 0.000 0.280 66 C C 3.094 178.027 174.990 -0.096 0.000 1.353 66 C CA 0.492 59.348 59.018 -0.270 0.000 1.766 66 C CB -1.124 26.317 27.740 -0.498 0.000 1.924 66 C HN 0.605 nan 8.230 nan 0.000 0.509 67 A N 0.071 122.855 122.820 -0.060 0.000 1.933 67 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 67 A C 2.023 179.630 177.584 0.037 0.000 1.175 67 A CA 1.602 53.648 52.037 0.015 0.000 0.628 67 A CB -0.447 18.559 19.000 0.009 0.000 0.814 67 A HN 0.504 nan 8.150 nan 0.000 0.444 68 L N -0.370 120.863 121.223 0.018 0.000 2.202 68 L HA 0.128 4.468 4.340 -0.001 0.000 0.205 68 L C 0.970 177.863 176.870 0.038 0.000 1.083 68 L CA 1.486 56.345 54.840 0.032 0.000 0.790 68 L CB -0.638 41.438 42.059 0.028 0.000 0.942 68 L HN 0.650 nan 8.230 nan 0.000 0.452 69 N N 0.613 119.322 118.700 0.014 0.000 2.725 69 N HA -0.192 4.548 4.740 -0.001 0.000 0.251 69 N C -0.954 174.574 175.510 0.031 0.000 1.031 69 N CA 0.210 53.265 53.050 0.008 0.000 0.720 69 N CB -0.455 38.070 38.487 0.064 0.000 0.930 69 N HN 0.334 nan 8.380 nan 0.000 0.543 70 K N 1.311 121.730 120.400 0.032 0.000 2.244 70 K HA 0.145 4.464 4.320 -0.001 0.000 0.260 70 K C 0.922 177.552 176.600 0.051 0.000 0.951 70 K CA -0.689 55.624 56.287 0.043 0.000 0.826 70 K CB 2.093 34.619 32.500 0.043 0.000 1.108 70 K HN 0.173 nan 8.250 nan 0.000 0.433 71 K N 1.981 122.412 120.400 0.053 0.000 1.990 71 K HA -0.193 4.126 4.320 -0.001 0.000 0.225 71 K C 0.348 176.997 176.600 0.081 0.000 1.053 71 K CA 1.733 58.054 56.287 0.057 0.000 0.982 71 K CB 0.053 32.585 32.500 0.053 0.000 0.734 71 K HN 0.445 nan 8.250 nan 0.000 0.448 72 N N 1.447 120.214 118.700 0.111 0.000 3.298 72 N HA 0.028 4.768 4.740 -0.001 0.000 0.292 72 N C -1.089 174.588 175.510 0.280 0.000 1.271 72 N CA 0.092 53.249 53.050 0.177 0.000 1.184 72 N CB 0.846 39.451 38.487 0.196 0.000 1.452 72 N HN 0.244 nan 8.380 nan 0.000 0.534 73 S N -0.068 115.758 115.700 0.211 0.000 2.536 73 S HA 0.765 5.234 4.470 -0.001 0.000 0.298 73 S C -0.414 174.327 174.600 0.235 0.000 1.083 73 S CA -0.804 57.526 58.200 0.216 0.000 0.995 73 S CB 1.993 65.259 63.200 0.111 0.000 1.058 73 S HN 0.186 nan 8.310 nan 0.000 0.488 74 L N 1.875 123.267 121.223 0.281 0.000 2.422 74 L HA 0.547 4.886 4.340 -0.001 0.000 0.264 74 L C -0.787 176.196 176.870 0.188 0.000 0.984 74 L CA -0.987 54.001 54.840 0.245 0.000 0.819 74 L CB 1.953 44.228 42.059 0.360 0.000 1.330 74 L HN 0.686 nan 8.230 nan 0.000 0.410 75 I N 1.504 122.166 120.570 0.153 0.000 2.517 75 I HA -0.001 4.169 4.170 -0.001 0.000 0.285 75 I C 1.172 177.383 176.117 0.155 0.000 1.106 75 I CA 0.330 61.728 61.300 0.164 0.000 1.402 75 I CB 1.397 39.510 38.000 0.187 0.000 1.399 75 I HN 0.796 nan 8.210 nan 0.000 0.535 76 S N 3.049 118.836 115.700 0.145 0.000 2.483 76 S HA 0.155 4.624 4.470 -0.001 0.000 0.221 76 S C 0.549 175.202 174.600 0.089 0.000 1.030 76 S CA 0.195 58.470 58.200 0.124 0.000 0.925 76 S CB 0.184 63.454 63.200 0.116 0.000 0.795 76 S HN 0.732 nan 8.310 nan 0.000 0.511 77 S N 0.668 116.417 115.700 0.082 0.000 2.595 77 S HA 0.706 5.175 4.470 -0.001 0.000 0.270 77 S C -1.056 173.541 174.600 -0.007 0.000 1.145 77 S CA -1.024 57.196 58.200 0.033 0.000 0.825 77 S CB 1.351 64.558 63.200 0.011 0.000 1.107 77 S HN 0.803 nan 8.310 nan 0.000 0.461 78 M N 0.124 119.667 119.600 -0.095 0.000 2.534 78 M HA 0.689 5.168 4.480 -0.001 0.000 0.280 78 M C -2.123 174.032 176.300 -0.242 0.000 1.217 78 M CA -0.742 54.384 55.300 -0.290 0.000 0.893 78 M CB 2.278 34.582 32.600 -0.494 0.000 1.730 78 M HN 0.613 nan 8.290 nan 0.000 0.483 79 K N 2.863 123.083 120.400 -0.299 0.000 2.502 79 K HA 0.715 5.035 4.320 -0.001 0.000 0.254 79 K C -1.940 174.500 176.600 -0.267 0.000 0.947 79 K CA -0.371 55.789 56.287 -0.211 0.000 0.834 79 K CB 2.062 34.473 32.500 -0.148 0.000 1.112 79 K HN 0.872 nan 8.250 nan 0.000 0.427 80 V N 0.691 120.472 119.914 -0.222 0.000 2.971 80 V HA 0.627 4.747 4.120 -0.001 0.000 0.309 80 V C -1.156 174.795 176.094 -0.239 0.000 1.130 80 V CA -1.011 61.118 62.300 -0.284 0.000 0.964 80 V CB 1.988 33.714 31.823 -0.161 0.000 1.029 80 V HN 0.750 nan 8.190 nan 0.000 0.427 81 N N 3.098 121.574 118.700 -0.373 0.000 2.399 81 N HA 0.685 5.424 4.740 -0.001 0.000 0.280 81 N C -1.458 173.916 175.510 -0.226 0.000 1.008 81 N CA -0.554 52.356 53.050 -0.233 0.000 0.894 81 N CB 1.942 40.315 38.487 -0.189 0.000 1.273 81 N HN 0.627 nan 8.380 nan 0.000 0.486 82 L N 3.393 124.605 121.223 -0.019 0.000 2.288 82 L HA 0.274 4.613 4.340 -0.001 0.000 0.283 82 L C 0.990 177.906 176.870 0.076 0.000 1.072 82 L CA 0.090 55.011 54.840 0.135 0.000 0.862 82 L CB 0.520 42.683 42.059 0.174 0.000 1.245 82 L HN 0.606 nan 8.230 nan 0.000 0.432 83 L N 2.084 123.352 121.223 0.074 0.000 2.291 83 L HA 0.216 4.555 4.340 -0.001 0.000 0.214 83 L C 0.943 177.840 176.870 0.046 0.000 1.120 83 L CA 0.494 55.359 54.840 0.041 0.000 0.799 83 L CB -0.201 41.879 42.059 0.035 0.000 0.925 83 L HN 0.709 nan 8.230 nan 0.000 0.446 84 A N -0.523 122.333 122.820 0.060 0.000 2.604 84 A HA 0.647 4.966 4.320 -0.001 0.000 0.295 84 A C -2.652 174.950 177.584 0.029 0.000 1.067 84 A CA -0.945 51.113 52.037 0.035 0.000 0.683 84 A CB 0.806 19.820 19.000 0.024 0.000 1.281 84 A HN -0.174 nan 8.150 nan 0.000 0.407 85 P HA 0.470 nan 4.420 nan 0.000 0.275 85 P C -0.801 176.472 177.300 -0.045 0.000 1.227 85 P CA 0.013 63.112 63.100 -0.001 0.000 0.781 85 P CB 0.620 32.318 31.700 -0.003 0.000 0.906 86 I N 2.118 122.661 120.570 -0.045 0.000 2.460 86 I HA 0.354 4.524 4.170 -0.001 0.000 0.298 86 I C 0.868 176.926 176.117 -0.098 0.000 0.989 86 I CA -0.833 60.402 61.300 -0.108 0.000 1.173 86 I CB 1.260 39.216 38.000 -0.073 0.000 1.338 86 I HN 0.388 nan 8.210 nan 0.000 0.456 87 E N 4.337 124.451 120.200 -0.143 0.000 2.232 87 E HA 0.515 4.865 4.350 -0.001 0.000 0.264 87 E C -0.186 176.345 176.600 -0.115 0.000 0.973 87 E CA -0.925 55.409 56.400 -0.109 0.000 0.849 87 E CB 2.378 32.017 29.700 -0.101 0.000 1.198 87 E HN 0.522 nan 8.360 nan 0.000 0.407 88 I N -0.984 119.527 120.570 -0.097 0.000 3.045 88 I HA -0.043 4.127 4.170 -0.001 0.000 0.288 88 I C 0.267 176.340 176.117 -0.073 0.000 1.238 88 I CA -0.130 61.110 61.300 -0.099 0.000 1.396 88 I CB 0.222 38.163 38.000 -0.098 0.000 1.355 88 I HN 0.653 nan 8.210 nan 0.000 0.601 89 K N 0.483 120.849 120.400 -0.057 0.000 3.615 89 K HA -0.202 4.117 4.320 -0.001 0.000 0.269 89 K C -0.131 176.481 176.600 0.020 0.000 1.107 89 K CA 1.367 57.646 56.287 -0.014 0.000 1.059 89 K CB -1.125 31.376 32.500 0.001 0.000 1.317 89 K HN 0.822 nan 8.250 nan 0.000 0.494 90 Q N 1.829 121.609 119.800 -0.033 0.000 2.296 90 Q HA 0.118 4.458 4.340 -0.001 0.000 0.262 90 Q C -0.555 175.491 176.000 0.076 0.000 0.981 90 Q CA 0.249 56.052 55.803 -0.000 0.000 0.905 90 Q CB 0.718 29.212 28.738 -0.408 0.000 1.186 90 Q HN 0.114 nan 8.270 nan 0.000 0.399 91 E N 3.096 123.432 120.200 0.227 0.000 2.180 91 E HA 0.147 4.497 4.350 -0.001 0.000 0.283 91 E C -0.496 176.174 176.600 0.116 0.000 1.061 91 E CA -0.207 56.247 56.400 0.089 0.000 0.861 91 E CB 0.679 30.427 29.700 0.079 0.000 1.056 91 E HN 0.350 nan 8.360 nan 0.000 0.407 92 I N 4.082 124.620 120.570 -0.053 0.000 2.330 92 I HA 0.179 4.348 4.170 -0.001 0.000 0.289 92 I C -0.438 175.493 176.117 -0.310 0.000 1.001 92 I CA -0.765 60.457 61.300 -0.129 0.000 1.193 92 I CB 0.008 37.890 38.000 -0.197 0.000 1.345 92 I HN 0.419 nan 8.210 nan 0.000 0.461 93 Y N 5.944 126.155 120.300 -0.149 0.000 2.350 93 Y HA 0.355 4.905 4.550 -0.001 0.000 0.340 93 Y C -0.115 175.654 175.900 -0.218 0.000 1.006 93 Y CA -0.071 57.981 58.100 -0.080 0.000 1.166 93 Y CB 0.818 39.263 38.460 -0.025 0.000 1.168 93 Y HN 0.309 nan 8.280 nan 0.000 0.502 94 F N 3.436 123.465 119.950 0.131 0.000 2.385 94 F HA 0.363 4.890 4.527 -0.001 0.000 0.360 94 F C -0.100 175.757 175.800 0.096 0.000 1.122 94 F CA -0.822 57.234 58.000 0.092 0.000 1.090 94 F CB 0.765 39.759 39.000 -0.011 0.000 1.150 94 F HN 0.432 nan 8.300 nan 0.000 0.472 95 N N 3.069 121.916 118.700 0.246 0.000 2.476 95 N HA 0.537 5.277 4.740 -0.001 0.000 0.257 95 N C -0.699 174.907 175.510 0.159 0.000 0.970 95 N CA -0.361 52.788 53.050 0.165 0.000 0.938 95 N CB 1.935 40.493 38.487 0.118 0.000 1.144 95 N HN 0.603 nan 8.380 nan 0.000 0.500 96 A N 1.647 124.534 122.820 0.111 0.000 2.312 96 A HA 0.786 5.106 4.320 -0.001 0.000 0.326 96 A C -0.143 177.485 177.584 0.073 0.000 1.172 96 A CA -0.272 51.820 52.037 0.091 0.000 0.821 96 A CB 0.675 19.690 19.000 0.024 0.000 1.166 96 A HN 0.460 nan 8.150 nan 0.000 0.493 97 T N 2.331 116.933 114.554 0.080 0.000 2.991 97 T HA 0.401 4.751 4.350 -0.001 0.000 0.303 97 T C -0.259 174.475 174.700 0.057 0.000 1.015 97 T CA -0.194 61.940 62.100 0.056 0.000 1.007 97 T CB 0.806 69.701 68.868 0.046 0.000 1.034 97 T HN 0.499 nan 8.240 nan 0.000 0.446 98 I N 3.050 123.645 120.570 0.040 0.000 2.618 98 I HA 0.099 4.268 4.170 -0.001 0.000 0.284 98 I C 1.880 177.997 176.117 -0.001 0.000 1.146 98 I CA 0.175 61.499 61.300 0.039 0.000 1.425 98 I CB 1.059 39.076 38.000 0.029 0.000 1.383 98 I HN 0.879 nan 8.210 nan 0.000 0.562 99 T N 1.033 115.584 114.554 -0.005 0.000 3.000 99 T HA 0.185 4.535 4.350 -0.001 0.000 0.248 99 T C 0.278 174.652 174.700 -0.542 0.000 1.034 99 T CA 0.155 62.140 62.100 -0.192 0.000 1.060 99 T CB 0.060 68.874 68.868 -0.091 0.000 0.983 99 T HN 0.614 nan 8.240 nan 0.000 0.482 100 H N -0.255 118.833 119.070 0.030 0.000 2.974 100 H HA 0.740 5.296 4.556 -0.001 0.000 0.366 100 H C -1.076 174.263 175.328 0.019 0.000 1.155 100 H CA -0.574 55.486 56.048 0.020 0.000 1.186 100 H CB 2.261 32.034 29.762 0.018 0.000 1.799 100 H HN 0.139 nan 8.280 nan 0.000 0.541 101 T N 1.326 115.951 114.554 0.118 0.000 2.894 101 T HA 0.717 5.067 4.350 -0.001 0.000 0.309 101 T C -1.172 173.556 174.700 0.046 0.000 1.208 101 T CA -0.508 61.633 62.100 0.067 0.000 1.016 101 T CB 1.130 70.023 68.868 0.040 0.000 1.192 101 T HN 0.573 nan 8.240 nan 0.000 0.491 102 S N 0.218 115.933 115.700 0.025 0.000 2.671 102 S HA 0.392 4.861 4.470 -0.001 0.000 0.277 102 S C 1.099 175.696 174.600 -0.006 0.000 1.165 102 S CA -0.199 58.006 58.200 0.008 0.000 0.822 102 S CB 1.576 64.775 63.200 -0.002 0.000 1.150 102 S HN 0.890 nan 8.310 nan 0.000 0.479 103 S N 0.428 116.120 115.700 -0.014 0.000 2.474 103 S HA 0.025 4.494 4.470 -0.001 0.000 0.235 103 S C 0.998 175.570 174.600 -0.047 0.000 0.997 103 S CA 0.934 59.121 58.200 -0.021 0.000 0.949 103 S CB -0.226 62.964 63.200 -0.017 0.000 0.766 103 S HN 0.577 nan 8.310 nan 0.000 0.517 104 K N 0.832 121.195 120.400 -0.062 0.000 2.370 104 K HA 0.248 4.567 4.320 -0.001 0.000 0.194 104 K C 0.181 176.701 176.600 -0.134 0.000 1.070 104 K CA 0.258 56.475 56.287 -0.115 0.000 0.998 104 K CB 0.488 32.923 32.500 -0.108 0.000 0.911 104 K HN 0.620 nan 8.250 nan 0.000 0.533 105 K N -0.663 119.693 120.400 -0.073 0.000 2.568 105 K HA 0.459 4.778 4.320 -0.001 0.000 0.273 105 K C -1.354 175.246 176.600 -0.000 0.000 0.951 105 K CA -0.814 55.443 56.287 -0.050 0.000 0.854 105 K CB 2.186 34.656 32.500 -0.050 0.000 1.424 105 K HN -0.229 nan 8.250 nan 0.000 0.427 106 S N 0.424 116.138 115.700 0.024 0.000 2.599 106 S HA 0.586 5.056 4.470 -0.001 0.000 0.287 106 S C -1.133 173.524 174.600 0.095 0.000 1.105 106 S CA -0.749 57.490 58.200 0.066 0.000 0.899 106 S CB 2.074 65.311 63.200 0.062 0.000 1.100 106 S HN 0.599 nan 8.310 nan 0.000 0.482 107 T N 1.912 116.552 114.554 0.144 0.000 2.823 107 T HA 0.677 5.027 4.350 -0.001 0.000 0.279 107 T C -0.968 173.845 174.700 0.187 0.000 0.998 107 T CA -0.323 61.883 62.100 0.177 0.000 0.994 107 T CB 0.537 69.540 68.868 0.226 0.000 0.960 107 T HN 0.293 nan 8.240 nan 0.000 0.448 108 I N 2.583 123.277 120.570 0.207 0.000 2.499 108 I HA 0.494 4.663 4.170 -0.001 0.000 0.288 108 I C -0.149 176.128 176.117 0.267 0.000 1.048 108 I CA -0.889 60.528 61.300 0.195 0.000 1.062 108 I CB 2.010 40.102 38.000 0.152 0.000 1.238 108 I HN 0.424 nan 8.210 nan 0.000 0.426 109 R N 5.386 126.011 120.500 0.208 0.000 2.368 109 R HA 0.835 5.175 4.340 -0.001 0.000 0.302 109 R C -1.763 174.692 176.300 0.258 0.000 1.002 109 R CA -0.330 55.904 56.100 0.224 0.000 0.929 109 R CB 1.250 31.635 30.300 0.142 0.000 1.073 109 R HN 0.431 nan 8.270 nan 0.000 0.464 110 V N 4.206 124.340 119.914 0.367 0.000 2.588 110 V HA 0.414 4.533 4.120 -0.001 0.000 0.304 110 V C -0.592 175.767 176.094 0.443 0.000 1.042 110 V CA -0.739 61.815 62.300 0.422 0.000 0.877 110 V CB 1.787 33.946 31.823 0.561 0.000 0.996 110 V HN 0.853 nan 8.190 nan 0.000 0.425 111 E N 2.388 122.802 120.200 0.358 0.000 2.199 111 E HA 0.651 5.000 4.350 -0.001 0.000 0.269 111 E C -0.145 176.632 176.600 0.295 0.000 0.899 111 E CA -0.602 55.985 56.400 0.311 0.000 0.772 111 E CB 2.537 32.336 29.700 0.166 0.000 1.155 111 E HN 0.836 nan 8.360 nan 0.000 0.408 112 G N 2.354 111.321 108.800 0.279 0.000 2.372 112 G HA2 0.449 4.408 3.960 -0.001 0.000 0.323 112 G HA3 0.449 4.408 3.960 -0.001 0.000 0.323 112 G C -0.649 174.198 174.900 -0.088 0.000 1.152 112 G CA -0.371 44.605 45.100 -0.207 0.000 0.906 112 G HN 0.421 nan 8.290 nan 0.000 0.460 113 E N 0.517 120.653 120.200 -0.106 0.000 2.266 113 E HA 0.388 4.738 4.350 -0.001 0.000 0.268 113 E C -1.768 174.910 176.600 0.129 0.000 0.879 113 E CA -0.744 55.679 56.400 0.038 0.000 0.762 113 E CB 2.955 32.683 29.700 0.048 0.000 1.199 113 E HN 0.345 nan 8.360 nan 0.000 0.422 114 F N 4.112 124.057 119.950 -0.009 0.000 2.427 114 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 114 F C -0.000 175.817 175.800 0.029 0.000 1.125 114 F CA -1.012 56.997 58.000 0.015 0.000 0.989 114 F CB 0.858 39.857 39.000 -0.002 0.000 1.165 114 F HN 0.465 nan 8.300 nan 0.000 0.442 115 M N 5.323 124.627 119.600 -0.493 0.000 2.253 115 M HA -0.298 4.181 4.480 -0.001 0.000 0.199 115 M C 0.489 176.665 176.300 -0.207 0.000 0.342 115 M CA 1.410 56.440 55.300 -0.451 0.000 0.417 115 M CB -2.334 29.811 32.600 -0.758 0.000 1.338 115 M HN 0.858 nan 8.290 nan 0.000 0.920 116 E N -2.518 117.618 120.200 -0.108 0.000 3.286 116 E HA -0.222 4.128 4.350 -0.001 0.000 0.292 116 E C -0.299 176.287 176.600 -0.023 0.000 0.928 116 E CA 0.919 57.282 56.400 -0.061 0.000 0.982 116 E CB -1.477 28.175 29.700 -0.079 0.000 1.500 116 E HN 0.721 nan 8.360 nan 0.000 0.441 117 I N 1.135 121.709 120.570 0.007 0.000 2.378 117 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 117 I C 0.431 176.596 176.117 0.081 0.000 0.992 117 I CA -0.721 60.608 61.300 0.048 0.000 1.154 117 I CB 1.422 39.468 38.000 0.077 0.000 1.315 117 I HN -0.069 nan 8.210 nan 0.000 0.448 118 K N 5.152 125.590 120.400 0.064 0.000 2.416 118 K HA 0.179 4.498 4.320 -0.001 0.000 0.283 118 K C 0.609 177.263 176.600 0.089 0.000 1.037 118 K CA -0.041 56.289 56.287 0.072 0.000 0.995 118 K CB 0.700 33.233 32.500 0.055 0.000 0.938 118 K HN 0.616 nan 8.250 nan 0.000 0.475 119 V N 1.963 121.943 119.914 0.111 0.000 3.432 119 V HA 0.411 4.530 4.120 -0.001 0.000 0.298 119 V C -0.420 175.797 176.094 0.206 0.000 1.464 119 V CA -0.453 61.921 62.300 0.123 0.000 1.046 119 V CB -0.455 31.431 31.823 0.104 0.000 0.887 119 V HN 0.629 nan 8.190 nan 0.000 0.441 120 F N 1.982 121.958 119.950 0.043 0.000 2.628 120 F HA 0.737 5.262 4.527 -0.002 0.000 0.309 120 F C -1.308 174.564 175.800 0.120 0.000 1.108 120 F CA -0.473 57.592 58.000 0.109 0.000 0.971 120 F CB 1.941 41.067 39.000 0.210 0.000 1.279 120 F HN 0.340 nan 8.300 nan 0.000 0.441 121 E N 4.062 123.856 120.200 -0.678 0.000 2.321 121 E HA 0.746 5.096 4.350 -0.001 0.000 0.278 121 E C -1.530 174.694 176.600 -0.626 0.000 0.902 121 E CA -1.262 54.903 56.400 -0.392 0.000 0.758 121 E CB 2.268 31.883 29.700 -0.143 0.000 1.213 121 E HN 0.973 nan 8.360 nan 0.000 0.426 122 G N 1.694 110.373 108.800 -0.202 0.000 2.698 122 G HA2 0.405 4.364 3.960 -0.001 0.000 0.293 122 G HA3 0.405 4.364 3.960 -0.001 0.000 0.293 122 G C -1.734 173.168 174.900 0.004 0.000 1.437 122 G CA -0.703 44.293 45.100 -0.173 0.000 0.852 122 G HN 0.466 nan 8.290 nan 0.000 0.499 123 D N 0.198 120.502 120.400 -0.161 0.000 2.278 123 D HA 0.541 5.180 4.640 -0.001 0.000 0.245 123 D C -0.952 175.199 176.300 -0.248 0.000 1.052 123 D CA 0.135 54.111 54.000 -0.041 0.000 0.834 123 D CB 2.086 42.878 40.800 -0.013 0.000 1.194 123 D HN 0.127 nan 8.370 nan 0.000 0.481 124 F N 1.096 121.093 119.950 0.079 0.000 2.508 124 F HA 0.248 4.775 4.527 -0.002 0.000 0.325 124 F C 0.882 176.717 175.800 0.058 0.000 1.090 124 F CA -0.866 57.177 58.000 0.071 0.000 0.945 124 F CB 1.814 40.863 39.000 0.081 0.000 1.156 124 F HN -0.070 nan 8.300 nan 0.000 0.463 125 E N 3.981 124.290 120.200 0.181 0.000 2.166 125 E HA 0.520 4.870 4.350 -0.001 0.000 0.275 125 E C -0.734 175.948 176.600 0.137 0.000 0.941 125 E CA -0.380 56.093 56.400 0.122 0.000 0.784 125 E CB 2.632 32.368 29.700 0.059 0.000 1.115 125 E HN 0.500 nan 8.360 nan 0.000 0.399 126 I N 3.200 123.832 120.570 0.104 0.000 2.465 126 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 126 I C -0.297 175.834 176.117 0.023 0.000 1.014 126 I CA -0.719 60.633 61.300 0.087 0.000 1.093 126 I CB 1.438 39.489 38.000 0.084 0.000 1.267 126 I HN 0.195 nan 8.210 nan 0.000 0.431 127 L N 6.309 127.531 121.223 -0.001 0.000 2.322 127 L HA 0.631 4.971 4.340 -0.001 0.000 0.279 127 L C -0.632 176.059 176.870 -0.298 0.000 1.036 127 L CA -0.980 53.745 54.840 -0.192 0.000 0.807 127 L CB 1.891 43.788 42.059 -0.269 0.000 1.226 127 L HN 0.258 nan 8.230 nan 0.000 0.433 128 V N 2.719 122.380 119.914 -0.423 0.000 2.495 128 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 128 V C -0.375 175.425 176.094 -0.489 0.000 1.031 128 V CA -0.418 61.714 62.300 -0.280 0.000 0.871 128 V CB 1.629 33.392 31.823 -0.100 0.000 0.988 128 V HN 0.416 nan 8.190 nan 0.000 0.432 133 P HA 0.506 nan 4.420 nan 0.000 0.298 133 P C -1.312 175.785 177.300 -0.338 0.000 1.314 133 P CA -0.380 62.668 63.100 -0.086 0.000 0.854 133 P CB 0.616 32.271 31.700 -0.075 0.000 1.019 134 F N 1.808 121.738 119.950 -0.033 0.000 2.588 134 F HA 0.620 5.148 4.527 0.001 0.000 0.314 134 F C 0.543 176.343 175.800 0.000 0.000 1.069 134 F CA -0.603 57.390 58.000 -0.012 0.000 0.931 134 F CB 2.465 41.448 39.000 -0.029 0.000 1.260 134 F HN 0.120 nan 8.300 nan 0.000 0.465 135 K N 0.000 120.481 120.400 0.136 0.000 2.780 135 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 135 K CA 0.000 56.339 56.287 0.087 0.000 0.838 135 K CB 0.000 32.524 32.500 0.040 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543