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 3qj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 1.974 122.362 120.400 -0.021 0.000 2.256 2 D HA 0.772 5.411 4.640 -0.000 0.000 0.246 2 D C -2.391 173.891 176.300 -0.030 0.000 1.042 2 D CA -1.544 52.442 54.000 -0.023 0.000 0.841 2 D CB 2.142 42.927 40.800 -0.025 0.000 1.223 2 D HN 0.154 nan 8.370 nan 0.000 0.470 3 P HA 0.386 nan 4.420 nan 0.000 0.280 3 P C -2.888 174.401 177.300 -0.019 0.000 1.728 3 P CA -1.038 62.047 63.100 -0.024 0.000 1.430 3 P CB 1.898 33.591 31.700 -0.011 0.000 1.190 4 P HA 0.483 nan 4.420 nan 0.000 0.202 4 P C 0.267 177.557 177.300 -0.016 0.000 1.871 4 P CA -0.422 62.663 63.100 -0.023 0.000 1.068 4 P CB 0.361 32.040 31.700 -0.035 0.000 1.818 5 A N -0.058 122.758 122.820 -0.006 0.000 2.529 5 A HA -0.262 4.058 4.320 -0.000 0.000 0.301 5 A C 0.743 178.326 177.584 -0.001 0.000 1.477 5 A CA 0.624 52.660 52.037 -0.000 0.000 0.841 5 A CB -2.099 16.899 19.000 -0.003 0.000 1.011 5 A HN 0.549 nan 8.150 nan 0.000 0.414 6 c N -0.260 118.341 118.600 0.000 0.000 2.388 6 c HA 0.671 5.241 4.570 -0.000 0.000 0.362 6 c C 1.258 175.355 174.090 0.012 0.000 1.266 6 c CA 1.087 57.413 56.329 -0.004 0.000 2.028 6 c CB -0.400 42.095 42.510 -0.024 0.000 2.440 6 c HN 2.558 nan 8.230 nan 0.000 0.547 7 G N 4.717 113.512 108.800 -0.008 0.000 2.860 7 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.553 7 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.553 7 G C -0.592 174.296 174.900 -0.020 0.000 1.439 7 G CA -0.199 44.890 45.100 -0.019 0.000 0.879 7 G HN 1.225 nan 8.290 nan 0.000 0.545 8 S N -0.001 115.672 115.700 -0.046 0.000 2.746 8 S HA 0.628 5.098 4.470 -0.000 0.000 0.273 8 S C -0.011 174.540 174.600 -0.081 0.000 1.172 8 S CA -0.460 57.711 58.200 -0.048 0.000 1.116 8 S CB 0.825 63.995 63.200 -0.050 0.000 1.057 8 S HN 0.697 nan 8.310 nan 0.000 0.483 9 I N 1.961 122.496 120.570 -0.058 0.000 2.530 9 I HA 0.410 4.580 4.170 -0.000 0.000 0.297 9 I C -0.326 175.750 176.117 -0.068 0.000 1.011 9 I CA -1.235 60.015 61.300 -0.083 0.000 1.107 9 I CB 1.950 39.945 38.000 -0.009 0.000 1.285 9 I HN 0.211 nan 8.210 nan 0.000 0.436 10 V N 7.774 127.585 119.914 -0.171 0.000 2.397 10 V HA 0.124 4.244 4.120 -0.000 0.000 0.262 10 V C -1.773 174.398 176.094 0.128 0.000 1.047 10 V CA -1.238 60.998 62.300 -0.107 0.000 1.003 10 V CB -0.151 31.434 31.823 -0.395 0.000 1.037 10 V HN 0.567 nan 8.190 nan 0.000 0.480 11 P HA 0.136 nan 4.420 nan 0.000 0.270 11 P C 0.713 178.072 177.300 0.098 0.000 1.223 11 P CA -0.253 62.926 63.100 0.131 0.000 0.785 11 P CB 1.027 32.759 31.700 0.054 0.000 0.923 12 R N 1.250 121.739 120.500 -0.019 0.000 2.143 12 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 12 R C 2.420 178.347 176.300 -0.622 0.000 1.126 12 R CA 1.630 57.422 56.100 -0.513 0.000 0.927 12 R CB -0.672 29.433 30.300 -0.325 0.000 0.860 12 R HN 0.466 nan 8.270 nan 0.000 0.433 13 R N 0.727 121.049 120.500 -0.297 0.000 2.165 13 R HA -0.254 4.086 4.340 -0.000 0.000 0.254 13 R C 2.190 178.395 176.300 -0.160 0.000 1.153 13 R CA 1.887 57.864 56.100 -0.205 0.000 0.971 13 R CB -0.499 29.740 30.300 -0.102 0.000 0.878 13 R HN 0.519 nan 8.270 nan 0.000 0.449 14 E N -0.135 120.014 120.200 -0.085 0.000 2.072 14 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 14 E C 1.531 178.219 176.600 0.146 0.000 0.985 14 E CA 1.054 57.475 56.400 0.037 0.000 0.801 14 E CB -0.056 29.696 29.700 0.087 0.000 0.750 14 E HN 0.542 nan 8.360 nan 0.000 0.452 15 W N -0.478 120.885 121.300 0.105 0.000 3.438 15 W HA 0.374 5.034 4.660 -0.000 0.000 0.322 15 W C -0.235 176.336 176.519 0.087 0.000 1.261 15 W CA -0.369 57.063 57.345 0.146 0.000 1.788 15 W CB 0.033 29.655 29.460 0.271 0.000 1.065 15 W HN 0.026 nan 8.180 nan 0.000 0.715 16 R N -0.167 120.286 120.500 -0.080 0.000 3.936 16 R HA -0.205 4.135 4.340 -0.000 0.000 0.366 16 R C 0.511 176.612 176.300 -0.332 0.000 1.158 16 R CA 0.856 56.877 56.100 -0.133 0.000 0.969 16 R CB -2.178 28.138 30.300 0.028 0.000 1.504 16 R HN 0.301 nan 8.270 nan 0.000 0.538 17 A N 0.439 122.715 122.820 -0.907 0.000 2.555 17 A HA 0.314 4.634 4.320 -0.000 0.000 0.233 17 A C 0.730 178.046 177.584 -0.445 0.000 1.060 17 A CA 0.161 51.565 52.037 -1.054 0.000 0.759 17 A CB 0.201 18.021 19.000 -1.966 0.000 0.995 17 A HN 0.259 nan 8.150 nan 0.000 0.506 18 L N 0.875 121.957 121.223 -0.234 0.000 2.482 18 L HA 0.441 4.781 4.340 -0.000 0.000 0.242 18 L C 1.151 177.962 176.870 -0.099 0.000 1.210 18 L CA 0.163 54.938 54.840 -0.109 0.000 0.819 18 L CB 0.362 42.406 42.059 -0.025 0.000 1.203 18 L HN 0.815 nan 8.230 nan 0.000 0.495 19 A N 0.494 123.282 122.820 -0.053 0.000 2.363 19 A HA 0.398 4.717 4.320 -0.000 0.000 0.270 19 A C -0.042 177.538 177.584 -0.006 0.000 1.121 19 A CA -0.163 51.852 52.037 -0.037 0.000 0.800 19 A CB 0.581 19.565 19.000 -0.026 0.000 1.052 19 A HN 0.526 nan 8.150 nan 0.000 0.493 20 S N 0.609 116.310 115.700 0.001 0.000 2.513 20 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 20 S C 0.472 175.085 174.600 0.021 0.000 1.254 20 S CA -0.454 57.761 58.200 0.025 0.000 1.053 20 S CB 0.470 63.687 63.200 0.028 0.000 0.958 20 S HN 0.620 nan 8.310 nan 0.000 0.491 21 E N 2.433 122.652 120.200 0.032 0.000 2.474 21 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 21 E C -0.132 176.480 176.600 0.020 0.000 1.039 21 E CA 0.051 56.465 56.400 0.024 0.000 0.881 21 E CB -0.099 29.618 29.700 0.029 0.000 0.970 21 E HN 0.602 nan 8.360 nan 0.000 0.486 22 c N 2.041 120.655 118.600 0.023 0.000 2.624 22 c HA 0.236 4.806 4.570 -0.000 0.000 0.397 22 c C 1.470 175.561 174.090 0.003 0.000 1.331 22 c CA -0.318 56.017 56.329 0.010 0.000 1.716 22 c CB -0.438 42.078 42.510 0.010 0.000 2.452 22 c HN 0.135 nan 8.230 nan 0.000 0.586 23 R N 1.508 122.006 120.500 -0.003 0.000 2.600 23 R HA 0.189 4.529 4.340 -0.000 0.000 0.392 23 R C -0.272 176.025 176.300 -0.005 0.000 1.032 23 R CA -0.123 55.976 56.100 -0.001 0.000 1.139 23 R CB 0.328 30.628 30.300 0.000 0.000 1.400 23 R HN 0.644 nan 8.270 nan 0.000 0.566 24 E N 1.398 121.591 120.200 -0.012 0.000 2.133 24 E HA 0.274 4.624 4.350 -0.000 0.000 0.274 24 E C -0.331 176.267 176.600 -0.003 0.000 0.930 24 E CA -0.295 56.097 56.400 -0.013 0.000 0.770 24 E CB 0.820 30.503 29.700 -0.030 0.000 1.104 24 E HN -0.028 nan 8.360 nan 0.000 0.403 25 R N 2.692 123.196 120.500 0.007 0.000 2.583 25 R HA 0.530 4.870 4.340 -0.000 0.000 0.268 25 R C -0.169 176.148 176.300 0.028 0.000 1.101 25 R CA -0.704 55.409 56.100 0.022 0.000 1.180 25 R CB 0.712 31.027 30.300 0.026 0.000 1.128 25 R HN 0.407 nan 8.270 nan 0.000 0.568 26 L N 0.642 121.895 121.223 0.050 0.000 2.346 26 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 26 L C -0.091 176.817 176.870 0.063 0.000 1.007 26 L CA -0.948 53.930 54.840 0.064 0.000 0.818 26 L CB 2.239 44.358 42.059 0.100 0.000 1.284 26 L HN 0.685 nan 8.230 nan 0.000 0.424 27 T N 0.612 115.200 114.554 0.057 0.000 2.851 27 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 27 T C 0.205 174.938 174.700 0.055 0.000 0.977 27 T CA -0.696 61.432 62.100 0.047 0.000 1.126 27 T CB 0.598 69.489 68.868 0.038 0.000 0.916 27 T HN 0.409 nan 8.240 nan 0.000 0.529 28 R N 3.053 123.578 120.500 0.041 0.000 2.390 28 R HA 0.391 4.731 4.340 -0.000 0.000 0.291 28 R C -2.455 173.858 176.300 0.022 0.000 1.070 28 R CA -1.355 54.764 56.100 0.031 0.000 1.014 28 R CB 0.320 30.626 30.300 0.010 0.000 1.007 28 R HN 0.490 nan 8.270 nan 0.000 0.466 29 P HA 0.228 nan 4.420 nan 0.000 0.304 29 P C -0.864 176.468 177.300 0.053 0.000 1.365 29 P CA -0.750 62.359 63.100 0.015 0.000 0.935 29 P CB 1.467 33.163 31.700 -0.008 0.000 1.091 30 V N 3.844 123.808 119.914 0.083 0.000 2.585 30 V HA 0.083 4.203 4.120 -0.000 0.000 0.296 30 V C 1.935 178.103 176.094 0.124 0.000 1.035 30 V CA 0.268 62.655 62.300 0.144 0.000 1.084 30 V CB 0.566 32.515 31.823 0.210 0.000 0.953 30 V HN 0.616 nan 8.190 nan 0.000 0.483 31 R N 3.052 123.619 120.500 0.111 0.000 2.173 31 R HA 0.076 4.416 4.340 -0.000 0.000 0.208 31 R C -0.338 175.851 176.300 -0.184 0.000 1.035 31 R CA 0.575 56.625 56.100 -0.084 0.000 1.004 31 R CB 0.247 30.394 30.300 -0.255 0.000 0.917 31 R HN 0.683 nan 8.270 nan 0.000 0.462 32 Y N -0.750 119.721 120.300 0.286 0.000 2.468 32 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 32 Y C -0.537 175.536 175.900 0.289 0.000 1.021 32 Y CA -1.106 57.182 58.100 0.313 0.000 1.079 32 Y CB 2.221 40.922 38.460 0.402 0.000 1.226 32 Y HN -0.363 nan 8.280 nan 0.000 0.460 33 V N 3.542 123.710 119.914 0.423 0.000 2.483 33 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 33 V C -0.892 175.342 176.094 0.234 0.000 1.027 33 V CA -0.886 61.605 62.300 0.319 0.000 0.855 33 V CB 1.685 33.715 31.823 0.345 0.000 0.995 33 V HN 0.538 nan 8.190 nan 0.000 0.424 34 V N 5.850 125.843 119.914 0.131 0.000 2.334 34 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 34 V C -0.017 176.097 176.094 0.033 0.000 1.016 34 V CA -0.586 61.734 62.300 0.034 0.000 0.832 34 V CB 1.764 33.561 31.823 -0.044 0.000 0.999 34 V HN 0.624 nan 8.190 nan 0.000 0.439 35 V N 5.318 125.290 119.914 0.098 0.000 2.498 35 V HA 0.682 4.801 4.120 -0.000 0.000 0.279 35 V C 0.493 176.676 176.094 0.149 0.000 1.048 35 V CA 0.141 62.528 62.300 0.145 0.000 0.967 35 V CB 1.314 33.226 31.823 0.150 0.000 0.988 35 V HN 1.073 nan 8.190 nan 0.000 0.473 36 S N 3.014 118.832 115.700 0.196 0.000 2.880 36 S HA 0.838 5.308 4.470 -0.000 0.000 0.308 36 S C -1.031 173.751 174.600 0.303 0.000 1.195 36 S CA -0.789 57.560 58.200 0.248 0.000 0.866 36 S CB 2.313 65.752 63.200 0.398 0.000 1.254 36 S HN 1.088 nan 8.310 nan 0.000 0.571 37 H N -1.753 117.464 119.070 0.245 0.000 3.008 37 H HA 0.595 5.151 4.556 -0.000 0.000 0.354 37 H C 0.309 175.723 175.328 0.144 0.000 1.252 37 H CA -0.229 55.943 56.048 0.206 0.000 1.117 37 H CB 0.547 30.495 29.762 0.310 0.000 1.857 37 H HN 0.732 nan 8.280 nan 0.000 0.547 38 T N -2.170 112.452 114.554 0.114 0.000 3.088 38 T HA 0.286 4.636 4.350 -0.000 0.000 0.259 38 T C 1.401 176.027 174.700 -0.123 0.000 1.122 38 T CA 0.750 62.876 62.100 0.044 0.000 1.095 38 T CB -0.691 68.163 68.868 -0.023 0.000 0.930 38 T HN 1.556 nan 8.240 nan 0.000 0.508 39 A N -0.083 122.427 122.820 -0.516 0.000 2.816 39 A HA 0.078 4.398 4.320 -0.000 0.000 0.270 39 A C 0.891 178.298 177.584 -0.295 0.000 1.413 39 A CA 1.116 52.830 52.037 -0.539 0.000 0.866 39 A CB -2.035 16.816 19.000 -0.248 0.000 1.032 39 A HN 1.325 nan 8.150 nan 0.000 0.642 40 G N -1.793 106.857 108.800 -0.249 0.000 3.140 40 G HA2 0.604 4.564 3.960 -0.000 0.000 0.271 40 G HA3 0.604 4.564 3.960 -0.000 0.000 0.271 40 G C -0.047 174.764 174.900 -0.149 0.000 1.370 40 G CA 0.239 45.231 45.100 -0.179 0.000 1.014 40 G HN 0.914 nan 8.290 nan 0.000 0.541 41 S N 0.381 116.005 115.700 -0.128 0.000 2.626 41 S HA 0.134 4.604 4.470 -0.000 0.000 0.303 41 S C 0.137 174.675 174.600 -0.103 0.000 1.256 41 S CA 0.339 58.462 58.200 -0.128 0.000 1.069 41 S CB -0.419 62.696 63.200 -0.141 0.000 0.807 41 S HN 0.779 nan 8.310 nan 0.000 0.500 42 H N 0.021 119.027 119.070 -0.106 0.000 2.472 42 H HA 0.667 5.223 4.556 -0.000 0.000 0.335 42 H C -0.122 175.181 175.328 -0.042 0.000 1.136 42 H CA -1.265 54.742 56.048 -0.068 0.000 1.264 42 H CB 0.482 30.209 29.762 -0.058 0.000 1.486 42 H HN 0.599 nan 8.280 nan 0.000 0.517 43 c N 2.848 121.457 118.600 0.015 0.000 2.455 43 c HA 0.483 5.053 4.570 -0.000 0.000 0.320 43 c C 0.199 174.342 174.090 0.088 0.000 1.226 43 c CA -0.558 55.756 56.329 -0.026 0.000 1.569 43 c CB 1.103 43.577 42.510 -0.061 0.000 2.200 43 c HN 1.039 nan 8.230 nan 0.000 0.491 44 D N 0.454 120.899 120.400 0.075 0.000 2.433 44 D HA 0.174 4.813 4.640 -0.000 0.000 0.211 44 D C 0.629 176.972 176.300 0.072 0.000 1.114 44 D CA 0.235 54.296 54.000 0.102 0.000 0.837 44 D CB 0.128 40.999 40.800 0.119 0.000 0.984 44 D HN 0.805 nan 8.370 nan 0.000 0.505 45 T N -3.482 111.104 114.554 0.052 0.000 2.918 45 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 45 T C -2.147 172.597 174.700 0.074 0.000 1.026 45 T CA -2.139 59.994 62.100 0.055 0.000 1.031 45 T CB 2.521 71.412 68.868 0.038 0.000 1.046 45 T HN -0.396 nan 8.240 nan 0.000 0.479 46 P HA 0.005 nan 4.420 nan 0.000 0.218 46 P C 1.452 178.839 177.300 0.145 0.000 1.148 46 P CA 1.233 64.418 63.100 0.142 0.000 0.822 46 P CB -0.105 31.657 31.700 0.104 0.000 0.784 47 A N -0.061 122.814 122.820 0.092 0.000 1.874 47 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 47 A C 2.342 179.959 177.584 0.055 0.000 1.189 47 A CA 1.933 54.018 52.037 0.079 0.000 0.615 47 A CB -1.468 17.566 19.000 0.055 0.000 0.830 47 A HN 0.305 nan 8.150 nan 0.000 0.443 48 S N -1.343 114.374 115.700 0.027 0.000 2.428 48 S HA -0.137 4.332 4.470 -0.000 0.000 0.230 48 S C 1.814 176.387 174.600 -0.045 0.000 1.014 48 S CA 1.225 59.419 58.200 -0.009 0.000 0.957 48 S CB -1.019 62.167 63.200 -0.023 0.000 0.784 48 S HN 0.508 nan 8.310 nan 0.000 0.499 49 c N 1.581 120.156 118.600 -0.043 0.000 2.464 49 c HA 0.425 4.994 4.570 -0.000 0.000 0.278 49 c C 3.192 177.083 174.090 -0.332 0.000 1.375 49 c CA 0.272 56.490 56.329 -0.185 0.000 1.761 49 c CB -1.442 40.992 42.510 -0.127 0.000 1.944 49 c HN 0.762 nan 8.230 nan 0.000 0.509 50 A N -0.022 122.774 122.820 -0.041 0.000 1.898 50 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 50 A C 2.048 179.663 177.584 0.053 0.000 1.181 50 A CA 1.968 54.077 52.037 0.119 0.000 0.620 50 A CB -0.633 18.540 19.000 0.288 0.000 0.819 50 A HN 0.588 nan 8.150 nan 0.000 0.442 51 Q N -0.948 118.866 119.800 0.023 0.000 2.084 51 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 51 Q C 2.204 178.182 176.000 -0.036 0.000 0.978 51 Q CA 2.048 57.865 55.803 0.023 0.000 0.844 51 Q CB -0.290 28.452 28.738 0.006 0.000 0.898 51 Q HN 0.552 nan 8.270 nan 0.000 0.426 52 Q N -0.325 119.399 119.800 -0.127 0.000 2.084 52 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 52 Q C 1.857 177.720 176.000 -0.228 0.000 0.978 52 Q CA 1.875 57.576 55.803 -0.170 0.000 0.844 52 Q CB -0.733 27.880 28.738 -0.209 0.000 0.898 52 Q HN 0.484 nan 8.270 nan 0.000 0.426 53 A N 0.018 122.604 122.820 -0.389 0.000 1.877 53 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 53 A C 2.074 179.501 177.584 -0.261 0.000 1.186 53 A CA 1.609 53.291 52.037 -0.591 0.000 0.620 53 A CB -0.656 17.625 19.000 -1.199 0.000 0.822 53 A HN 0.480 nan 8.150 nan 0.000 0.443 54 Q N -0.606 119.246 119.800 0.087 0.000 2.112 54 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 54 Q C 1.806 177.908 176.000 0.172 0.000 0.987 54 Q CA 1.710 57.723 55.803 0.350 0.000 0.858 54 Q CB -0.188 28.724 28.738 0.290 0.000 0.905 54 Q HN 0.637 nan 8.270 nan 0.000 0.420 55 N N -0.520 118.218 118.700 0.063 0.000 2.188 55 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 55 N C 1.726 177.277 175.510 0.068 0.000 1.018 55 N CA 0.880 53.960 53.050 0.050 0.000 0.858 55 N CB -0.185 38.300 38.487 -0.004 0.000 0.989 55 N HN 0.046 nan 8.380 nan 0.000 0.426 56 V N 1.248 121.165 119.914 0.006 0.000 2.323 56 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 56 V C 2.521 178.598 176.094 -0.028 0.000 1.041 56 V CA 1.429 63.728 62.300 -0.003 0.000 1.025 56 V CB -0.560 31.209 31.823 -0.091 0.000 0.656 56 V HN 0.367 nan 8.190 nan 0.000 0.451 57 Q N -0.197 119.619 119.800 0.028 0.000 2.096 57 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 57 Q C 2.468 178.571 176.000 0.172 0.000 0.982 57 Q CA 2.303 58.188 55.803 0.136 0.000 0.850 57 Q CB -0.257 28.714 28.738 0.388 0.000 0.901 57 Q HN 0.588 nan 8.270 nan 0.000 0.422 58 S N -0.382 115.422 115.700 0.173 0.000 2.365 58 S HA -0.251 4.219 4.470 -0.000 0.000 0.221 58 S C 1.795 176.481 174.600 0.143 0.000 1.037 58 S CA 1.583 59.869 58.200 0.144 0.000 1.060 58 S CB -0.808 62.470 63.200 0.131 0.000 0.974 58 S HN 0.677 nan 8.310 nan 0.000 0.427 59 Y N 1.384 121.725 120.300 0.068 0.000 2.283 59 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 59 Y C 2.111 178.056 175.900 0.074 0.000 1.176 59 Y CA 2.345 60.482 58.100 0.062 0.000 1.229 59 Y CB -0.616 37.891 38.460 0.079 0.000 0.975 59 Y HN 0.566 nan 8.280 nan 0.000 0.537 60 H N -2.213 116.755 119.070 -0.169 0.000 2.448 60 H HA -0.020 4.536 4.556 -0.000 0.000 0.292 60 H C 2.043 177.217 175.328 -0.257 0.000 1.035 60 H CA 1.058 56.916 56.048 -0.318 0.000 1.349 60 H CB 0.391 30.171 29.762 0.030 0.000 1.425 60 H HN 0.288 nan 8.280 nan 0.000 0.539 61 V N 0.756 120.694 119.914 0.040 0.000 2.403 61 V HA -0.097 4.022 4.120 -0.000 0.000 0.239 61 V C 2.254 178.320 176.094 -0.046 0.000 1.041 61 V CA 0.962 63.280 62.300 0.030 0.000 1.051 61 V CB -0.113 31.760 31.823 0.084 0.000 0.704 61 V HN 0.294 nan 8.190 nan 0.000 0.472 62 R N 0.958 121.434 120.500 -0.040 0.000 2.189 62 R HA 0.002 4.341 4.340 -0.000 0.000 0.218 62 R C 1.471 177.702 176.300 -0.114 0.000 1.074 62 R CA 0.945 57.015 56.100 -0.050 0.000 0.991 62 R CB -0.443 29.853 30.300 -0.008 0.000 0.883 62 R HN 0.512 nan 8.270 nan 0.000 0.457 63 N N -0.236 118.327 118.700 -0.229 0.000 2.397 63 N HA 0.113 4.853 4.740 -0.000 0.000 0.190 63 N C 1.438 176.680 175.510 -0.446 0.000 1.099 63 N CA 0.360 53.220 53.050 -0.316 0.000 0.876 63 N CB 0.565 38.822 38.487 -0.383 0.000 1.143 63 N HN 0.124 nan 8.380 nan 0.000 0.468 64 L N -0.233 120.611 121.223 -0.631 0.000 2.693 64 L HA 0.340 4.680 4.340 -0.000 0.000 0.235 64 L C 0.815 177.352 176.870 -0.556 0.000 1.127 64 L CA -0.063 54.283 54.840 -0.823 0.000 0.914 64 L CB 0.145 41.228 42.059 -1.627 0.000 1.193 64 L HN 0.077 nan 8.230 nan 0.000 0.502 65 G N -0.230 108.401 108.800 -0.283 0.000 2.296 65 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.282 65 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.282 65 G C -0.176 174.800 174.900 0.128 0.000 1.014 65 G CA -0.087 44.977 45.100 -0.059 0.000 0.812 65 G HN 0.207 nan 8.290 nan 0.000 0.508 66 W N -0.917 120.351 121.300 -0.053 0.000 2.251 66 W HA 0.472 5.131 4.660 -0.000 0.000 0.329 66 W C 1.953 178.472 176.519 -0.000 0.000 1.234 66 W CA -1.317 56.007 57.345 -0.035 0.000 1.228 66 W CB -0.110 29.322 29.460 -0.046 0.000 1.135 66 W HN 0.528 nan 8.180 nan 0.000 0.576 67 c N -0.828 117.902 118.600 0.215 0.000 2.409 67 c HA -0.093 4.477 4.570 -0.000 0.000 0.288 67 c C 0.613 174.782 174.090 0.131 0.000 1.395 67 c CA 1.115 57.516 56.329 0.121 0.000 1.792 67 c CB -1.262 41.282 42.510 0.057 0.000 1.847 67 c HN 0.639 nan 8.230 nan 0.000 0.534 68 D N -1.778 118.741 120.400 0.197 0.000 3.182 68 D HA 0.230 4.870 4.640 -0.000 0.000 0.352 68 D C -0.895 175.581 176.300 0.292 0.000 1.421 68 D CA -0.172 53.944 54.000 0.194 0.000 0.912 68 D CB 1.055 41.935 40.800 0.133 0.000 1.461 68 D HN 0.050 nan 8.370 nan 0.000 0.548 69 V N 0.711 120.788 119.914 0.273 0.000 2.963 69 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 69 V C 1.555 177.859 176.094 0.351 0.000 1.077 69 V CA 1.243 63.705 62.300 0.269 0.000 1.124 69 V CB 1.112 33.067 31.823 0.220 0.000 0.987 69 V HN 0.677 nan 8.190 nan 0.000 0.487 70 G N 4.317 113.461 108.800 0.573 0.000 2.402 70 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 70 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 70 G C 0.301 175.194 174.900 -0.012 0.000 1.162 70 G CA 0.485 45.760 45.100 0.292 0.000 0.777 70 G HN 0.707 nan 8.290 nan 0.000 0.539 71 Y N 0.535 120.991 120.300 0.259 0.000 2.357 71 Y HA 0.211 4.761 4.550 -0.000 0.000 0.340 71 Y C 1.657 177.549 175.900 -0.013 0.000 1.260 71 Y CA -0.538 57.628 58.100 0.109 0.000 1.425 71 Y CB 0.472 38.961 38.460 0.048 0.000 1.326 71 Y HN -0.079 nan 8.280 nan 0.000 0.580 72 N N 0.555 119.272 118.700 0.029 0.000 2.300 72 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 72 N C -0.753 174.358 175.510 -0.666 0.000 1.016 72 N CA 1.119 53.974 53.050 -0.324 0.000 0.876 72 N CB 0.106 38.386 38.487 -0.344 0.000 0.979 72 N HN 0.392 nan 8.380 nan 0.000 0.432 73 F N -0.586 119.317 119.950 -0.078 0.000 2.645 73 F HA 0.478 5.005 4.527 -0.000 0.000 0.310 73 F C -0.604 175.118 175.800 -0.131 0.000 1.102 73 F CA -0.808 57.107 58.000 -0.142 0.000 0.952 73 F CB 1.253 40.087 39.000 -0.277 0.000 1.326 73 F HN -0.339 nan 8.300 nan 0.000 0.456 74 L N 2.923 124.186 121.223 0.066 0.000 2.333 74 L HA 0.683 5.023 4.340 -0.000 0.000 0.263 74 L C -1.172 175.639 176.870 -0.099 0.000 1.014 74 L CA -0.586 54.185 54.840 -0.115 0.000 0.820 74 L CB 2.101 44.032 42.059 -0.214 0.000 1.352 74 L HN 0.277 nan 8.230 nan 0.000 0.421 75 I N 1.097 121.537 120.570 -0.218 0.000 2.478 75 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 75 I C 0.283 176.349 176.117 -0.086 0.000 1.042 75 I CA -0.377 60.780 61.300 -0.239 0.000 1.067 75 I CB 1.340 38.886 38.000 -0.758 0.000 1.233 75 I HN 0.609 nan 8.210 nan 0.000 0.431 76 G N 4.023 112.865 108.800 0.070 0.000 2.420 76 G HA2 0.337 4.296 3.960 -0.000 0.000 0.284 76 G HA3 0.337 4.296 3.960 -0.000 0.000 0.284 76 G C 0.478 175.453 174.900 0.126 0.000 1.177 76 G CA -0.298 44.855 45.100 0.089 0.000 0.841 76 G HN 0.713 nan 8.290 nan 0.000 0.527 77 E N 0.652 120.943 120.200 0.152 0.000 2.478 77 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 77 E C 1.264 177.940 176.600 0.127 0.000 1.046 77 E CA 0.818 57.317 56.400 0.166 0.000 0.870 77 E CB 0.297 30.119 29.700 0.203 0.000 0.818 77 E HN 0.719 nan 8.360 nan 0.000 0.527 78 D N -0.121 120.352 120.400 0.121 0.000 2.347 78 D HA -0.046 4.593 4.640 -0.000 0.000 0.215 78 D C 1.280 177.635 176.300 0.092 0.000 0.976 78 D CA 0.860 54.924 54.000 0.107 0.000 0.884 78 D CB -0.096 40.780 40.800 0.127 0.000 0.915 78 D HN 0.148 nan 8.370 nan 0.000 0.526 79 G N -0.208 108.648 108.800 0.093 0.000 2.142 79 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.225 79 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.225 79 G C -0.256 174.663 174.900 0.030 0.000 1.015 79 G CA 0.193 45.329 45.100 0.059 0.000 0.716 79 G HN 0.398 nan 8.290 nan 0.000 0.508 80 L N -0.452 120.805 121.223 0.057 0.000 2.354 80 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 80 L C 0.435 177.265 176.870 -0.066 0.000 1.005 80 L CA -1.520 53.297 54.840 -0.039 0.000 0.819 80 L CB 2.243 44.239 42.059 -0.105 0.000 1.311 80 L HN -0.079 nan 8.230 nan 0.000 0.423 81 V N 1.457 121.254 119.914 -0.196 0.000 2.509 81 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 81 V C -0.935 174.983 176.094 -0.294 0.000 1.047 81 V CA -0.320 61.870 62.300 -0.185 0.000 0.952 81 V CB 1.201 32.870 31.823 -0.256 0.000 0.988 81 V HN 0.397 nan 8.190 nan 0.000 0.469 82 Y N 2.218 122.462 120.300 -0.093 0.000 2.328 82 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 82 Y C 0.531 176.485 175.900 0.091 0.000 0.966 82 Y CA -0.546 57.497 58.100 -0.094 0.000 1.136 82 Y CB 1.408 39.641 38.460 -0.377 0.000 1.170 82 Y HN 0.675 nan 8.280 nan 0.000 0.470 83 E N 2.718 123.111 120.200 0.323 0.000 2.328 83 E HA 0.265 4.615 4.350 -0.000 0.000 0.265 83 E C 0.259 177.081 176.600 0.370 0.000 1.057 83 E CA 0.144 56.765 56.400 0.369 0.000 0.916 83 E CB 0.411 30.306 29.700 0.324 0.000 0.993 83 E HN 0.916 nan 8.360 nan 0.000 0.446 84 G N 4.295 113.141 108.800 0.077 0.000 3.223 84 G HA2 0.012 3.972 3.960 -0.000 0.000 0.198 84 G HA3 0.012 3.972 3.960 -0.000 0.000 0.198 84 G C 0.815 175.713 174.900 -0.003 0.000 1.980 84 G CA -0.297 44.871 45.100 0.112 0.000 0.828 84 G HN 0.545 nan 8.290 nan 0.000 0.680 85 R N -0.112 120.322 120.500 -0.110 0.000 2.115 85 R HA 0.273 4.613 4.340 -0.000 0.000 0.226 85 R C 1.280 177.439 176.300 -0.234 0.000 1.100 85 R CA 0.819 56.855 56.100 -0.108 0.000 0.980 85 R CB -0.301 29.960 30.300 -0.064 0.000 0.875 85 R HN 0.776 nan 8.270 nan 0.000 0.445 86 G N -1.012 107.438 108.800 -0.583 0.000 2.498 86 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.651 86 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.651 86 G C -0.303 174.273 174.900 -0.539 0.000 1.284 86 G CA -0.309 44.376 45.100 -0.692 0.000 0.950 86 G HN 0.325 nan 8.290 nan 0.000 0.511 87 W N 0.188 121.433 121.300 -0.093 0.000 2.518 87 W HA 0.104 4.764 4.660 -0.000 0.000 0.273 87 W C 2.426 178.959 176.519 0.023 0.000 1.247 87 W CA 0.742 58.118 57.345 0.051 0.000 1.288 87 W CB 0.060 29.605 29.460 0.140 0.000 1.107 87 W HN 0.478 nan 8.180 nan 0.000 0.586 88 N N -0.122 118.705 118.700 0.213 0.000 2.409 88 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 88 N C 0.546 176.102 175.510 0.076 0.000 1.037 88 N CA 0.743 53.874 53.050 0.135 0.000 0.898 88 N CB 0.317 38.871 38.487 0.111 0.000 1.010 88 N HN -0.028 nan 8.380 nan 0.000 0.445 89 I N 1.374 121.967 120.570 0.037 0.000 2.566 89 I HA 0.202 4.372 4.170 -0.000 0.000 0.303 89 I C 0.780 176.905 176.117 0.013 0.000 0.983 89 I CA -0.846 60.463 61.300 0.015 0.000 1.235 89 I CB 1.053 39.050 38.000 -0.004 0.000 1.386 89 I HN -0.159 nan 8.210 nan 0.000 0.494 90 K N 1.989 122.388 120.400 -0.002 0.000 2.298 90 K HA 0.420 4.740 4.320 -0.000 0.000 0.280 90 K C 0.157 176.728 176.600 -0.048 0.000 1.032 90 K CA -0.186 56.090 56.287 -0.018 0.000 0.958 90 K CB 0.850 33.319 32.500 -0.052 0.000 0.978 90 K HN 0.896 nan 8.250 nan 0.000 0.472 91 G N 1.238 110.019 108.800 -0.031 0.000 2.477 91 G HA2 0.546 4.506 3.960 -0.000 0.000 0.304 91 G HA3 0.546 4.506 3.960 -0.000 0.000 0.304 91 G C -1.106 173.595 174.900 -0.332 0.000 1.175 91 G CA -0.747 44.334 45.100 -0.031 0.000 0.907 91 G HN 0.671 nan 8.290 nan 0.000 0.509 92 A N 0.500 123.077 122.820 -0.405 0.000 2.802 92 A HA 0.593 4.913 4.320 -0.000 0.000 0.344 92 A C 0.126 177.355 177.584 -0.592 0.000 1.215 92 A CA -0.482 51.090 52.037 -0.775 0.000 0.821 92 A CB -0.150 18.025 19.000 -1.375 0.000 1.099 92 A HN 1.024 nan 8.150 nan 0.000 0.479 93 H N -1.812 117.080 119.070 -0.296 0.000 3.680 93 H HA 0.607 5.163 4.556 -0.000 0.000 0.260 93 H C 0.085 175.344 175.328 -0.114 0.000 1.183 93 H CA 0.345 56.281 56.048 -0.187 0.000 1.159 93 H CB 0.451 30.114 29.762 -0.166 0.000 1.567 93 H HN 0.692 nan 8.280 nan 0.000 0.648 94 A N 0.843 123.544 122.820 -0.198 0.000 3.346 94 A HA 0.595 4.915 4.320 -0.000 0.000 0.222 94 A C 0.561 178.191 177.584 0.077 0.000 1.138 94 A CA -0.004 52.039 52.037 0.011 0.000 1.074 94 A CB -0.626 18.366 19.000 -0.014 0.000 1.347 94 A HN 1.221 nan 8.150 nan 0.000 0.751 95 G N 0.977 109.802 108.800 0.041 0.000 2.850 95 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.686 95 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.686 95 G C -1.531 173.372 174.900 0.005 0.000 1.164 95 G CA -0.244 44.895 45.100 0.066 0.000 0.826 95 G HN 0.245 nan 8.290 nan 0.000 0.586 96 P HA -0.091 nan 4.420 nan 0.000 0.226 96 P C 1.929 179.175 177.300 -0.091 0.000 1.146 96 P CA 2.162 65.216 63.100 -0.078 0.000 0.773 96 P CB 0.047 31.706 31.700 -0.068 0.000 0.772 97 T N -5.840 108.661 114.554 -0.088 0.000 2.978 97 T HA -0.064 4.286 4.350 -0.000 0.000 0.262 97 T C 1.484 175.955 174.700 -0.381 0.000 1.063 97 T CA 0.548 62.504 62.100 -0.241 0.000 1.140 97 T CB -0.877 67.816 68.868 -0.291 0.000 0.886 97 T HN 0.158 nan 8.240 nan 0.000 0.470 98 W N 1.571 122.813 121.300 -0.097 0.000 2.762 98 W HA 0.395 5.055 4.660 -0.001 0.000 0.265 98 W C 2.277 178.736 176.519 -0.101 0.000 1.263 98 W CA -0.674 56.612 57.345 -0.098 0.000 1.411 98 W CB -0.014 29.402 29.460 -0.073 0.000 1.065 98 W HN 0.099 nan 8.180 nan 0.000 0.609 99 N N 1.198 119.902 118.700 0.006 0.000 2.149 99 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 99 N C -1.003 174.476 175.510 -0.052 0.000 1.019 99 N CA 1.537 54.489 53.050 -0.164 0.000 0.857 99 N CB -1.721 36.589 38.487 -0.296 0.000 0.997 99 N HN 0.166 nan 8.380 nan 0.000 0.426 100 P HA 0.022 nan 4.420 nan 0.000 0.241 100 P C 0.973 178.298 177.300 0.043 0.000 1.191 100 P CA 0.902 63.992 63.100 -0.016 0.000 0.771 100 P CB -0.053 31.616 31.700 -0.051 0.000 0.929 101 I N -4.138 116.490 120.570 0.096 0.000 4.160 101 I HA 0.311 4.481 4.170 -0.000 0.000 0.325 101 I C 0.037 176.371 176.117 0.361 0.000 1.455 101 I CA -0.545 60.867 61.300 0.188 0.000 1.142 101 I CB 0.429 38.505 38.000 0.127 0.000 1.262 101 I HN -0.175 nan 8.210 nan 0.000 0.483 102 S N 0.767 116.686 115.700 0.366 0.000 2.667 102 S HA 0.719 5.188 4.470 -0.000 0.000 0.292 102 S C -0.846 173.988 174.600 0.390 0.000 1.126 102 S CA -0.726 57.744 58.200 0.450 0.000 0.881 102 S CB 2.684 66.199 63.200 0.524 0.000 1.132 102 S HN 0.087 nan 8.310 nan 0.000 0.492 103 I N 1.708 122.479 120.570 0.335 0.000 2.362 103 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 103 I C 0.658 176.800 176.117 0.041 0.000 0.994 103 I CA -0.191 61.256 61.300 0.245 0.000 1.158 103 I CB 0.825 39.008 38.000 0.305 0.000 1.315 103 I HN 1.004 nan 8.210 nan 0.000 0.451 104 G N 7.747 116.359 108.800 -0.314 0.000 2.322 104 G HA2 0.673 4.632 3.960 -0.000 0.000 0.309 104 G HA3 0.673 4.632 3.960 -0.000 0.000 0.309 104 G C -0.480 174.314 174.900 -0.176 0.000 1.121 104 G CA -0.380 44.250 45.100 -0.783 0.000 0.886 104 G HN 0.622 nan 8.290 nan 0.000 0.447 105 I N 0.331 120.879 120.570 -0.036 0.000 2.689 105 I HA 0.880 5.049 4.170 -0.000 0.000 0.299 105 I C -0.407 175.690 176.117 -0.032 0.000 1.059 105 I CA -1.024 60.282 61.300 0.010 0.000 1.055 105 I CB 2.832 40.843 38.000 0.018 0.000 1.243 105 I HN 0.439 nan 8.210 nan 0.000 0.425 106 S N 3.898 119.481 115.700 -0.195 0.000 2.614 106 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 106 S C -0.874 173.655 174.600 -0.118 0.000 1.161 106 S CA -0.671 57.432 58.200 -0.161 0.000 0.969 106 S CB 0.604 63.453 63.200 -0.585 0.000 1.059 106 S HN 0.540 nan 8.310 nan 0.000 0.482 107 F N 2.668 122.610 119.950 -0.013 0.000 2.538 107 F HA 0.224 4.751 4.527 -0.001 0.000 0.371 107 F C 1.362 177.236 175.800 0.123 0.000 1.087 107 F CA -0.352 57.682 58.000 0.057 0.000 1.250 107 F CB 0.417 39.432 39.000 0.025 0.000 1.110 107 F HN 0.434 nan 8.300 nan 0.000 0.570 108 M N 4.540 124.237 119.600 0.161 0.000 3.268 108 M HA 0.256 4.736 4.480 -0.000 0.000 0.249 108 M C 0.572 176.946 176.300 0.125 0.000 1.527 108 M CA 0.186 55.516 55.300 0.049 0.000 1.645 108 M CB -0.813 31.727 32.600 -0.099 0.000 1.193 108 M HN 0.855 nan 8.290 nan 0.000 0.534 109 G N 0.900 109.745 108.800 0.075 0.000 2.500 109 G HA2 0.204 4.164 3.960 -0.000 0.000 0.299 109 G HA3 0.204 4.164 3.960 -0.000 0.000 0.299 109 G C -1.837 172.676 174.900 -0.644 0.000 1.242 109 G CA -0.602 44.352 45.100 -0.243 0.000 0.859 109 G HN 0.419 nan 8.290 nan 0.000 0.481 110 N N -0.128 117.993 118.700 -0.966 0.000 2.577 110 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 110 N C -1.545 173.509 175.510 -0.759 0.000 1.091 110 N CA -0.428 52.151 53.050 -0.784 0.000 0.843 110 N CB 1.164 39.385 38.487 -0.443 0.000 1.295 110 N HN 0.391 nan 8.380 nan 0.000 0.530 111 Y N 3.124 123.554 120.300 0.217 0.000 2.897 111 Y HA 0.304 4.854 4.550 -0.000 0.000 0.372 111 Y C 1.614 177.555 175.900 0.068 0.000 1.034 111 Y CA -0.401 57.756 58.100 0.095 0.000 1.627 111 Y CB 0.365 38.845 38.460 0.034 0.000 1.474 111 Y HN 0.418 nan 8.280 nan 0.000 0.517 112 M N -0.108 119.544 119.600 0.086 0.000 2.357 112 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 112 M C 0.805 177.122 176.300 0.028 0.000 1.095 112 M CA 1.194 56.529 55.300 0.059 0.000 1.156 112 M CB -0.016 32.606 32.600 0.037 0.000 1.365 112 M HN 0.499 nan 8.290 nan 0.000 0.447 113 N N -0.470 118.235 118.700 0.007 0.000 2.193 113 N HA 0.146 4.886 4.740 -0.000 0.000 0.210 113 N C 0.202 175.716 175.510 0.006 0.000 1.215 113 N CA -0.010 53.040 53.050 -0.000 0.000 0.901 113 N CB 1.304 39.781 38.487 -0.017 0.000 1.060 113 N HN 0.261 nan 8.380 nan 0.000 0.508 114 R N 1.122 121.632 120.500 0.017 0.000 2.758 114 R HA 0.604 4.944 4.340 -0.000 0.000 0.265 114 R C -0.291 176.116 176.300 0.178 0.000 1.016 114 R CA -0.789 55.340 56.100 0.049 0.000 1.040 114 R CB 2.086 32.367 30.300 -0.032 0.000 1.152 114 R HN -0.187 nan 8.270 nan 0.000 0.503 115 V N -0.652 119.334 119.914 0.121 0.000 2.581 115 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 115 V C -2.472 173.625 176.094 0.004 0.000 1.041 115 V CA -2.875 59.452 62.300 0.044 0.000 0.907 115 V CB 1.460 33.271 31.823 -0.020 0.000 0.994 115 V HN 0.594 nan 8.190 nan 0.000 0.442 116 P HA 0.314 nan 4.420 nan 0.000 0.271 116 P C -2.564 174.690 177.300 -0.077 0.000 1.218 116 P CA -1.060 61.861 63.100 -0.297 0.000 0.780 116 P CB -0.003 31.268 31.700 -0.716 0.000 0.901 117 P HA 0.090 nan 4.420 nan 0.000 0.272 117 P C -2.106 175.220 177.300 0.044 0.000 1.223 117 P CA -1.412 61.708 63.100 0.033 0.000 0.784 117 P CB -0.057 31.677 31.700 0.057 0.000 0.923 118 P HA -0.201 nan 4.420 nan 0.000 0.217 118 P C 1.649 178.982 177.300 0.055 0.000 1.151 118 P CA 1.942 65.067 63.100 0.042 0.000 0.849 118 P CB -0.223 31.493 31.700 0.027 0.000 0.787 119 R N -0.452 120.080 120.500 0.053 0.000 2.120 119 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 119 R C 2.028 178.372 176.300 0.073 0.000 1.123 119 R CA 1.677 57.808 56.100 0.051 0.000 0.975 119 R CB -1.358 28.970 30.300 0.046 0.000 0.866 119 R HN 0.065 nan 8.270 nan 0.000 0.446 120 A N 1.635 124.527 122.820 0.120 0.000 1.970 120 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 120 A C 2.208 179.968 177.584 0.293 0.000 1.170 120 A CA 0.615 52.763 52.037 0.186 0.000 0.645 120 A CB -0.231 18.939 19.000 0.283 0.000 0.816 120 A HN 0.280 nan 8.150 nan 0.000 0.447 121 L N -1.164 120.229 121.223 0.283 0.000 2.217 121 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 121 L C 2.696 179.651 176.870 0.142 0.000 1.107 121 L CA 0.771 55.815 54.840 0.340 0.000 0.783 121 L CB -0.409 41.807 42.059 0.262 0.000 0.919 121 L HN 0.300 nan 8.230 nan 0.000 0.442 122 R N 0.192 120.731 120.500 0.064 0.000 2.073 122 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 122 R C 2.507 178.788 176.300 -0.032 0.000 1.120 122 R CA 1.098 57.190 56.100 -0.013 0.000 0.967 122 R CB -0.400 29.893 30.300 -0.012 0.000 0.862 122 R HN 0.325 nan 8.270 nan 0.000 0.436 123 A N 1.767 124.578 122.820 -0.015 0.000 1.849 123 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 123 A C 2.402 179.927 177.584 -0.099 0.000 1.202 123 A CA 2.015 54.013 52.037 -0.065 0.000 0.629 123 A CB -0.990 17.967 19.000 -0.071 0.000 0.834 123 A HN 0.391 nan 8.150 nan 0.000 0.447 124 A N -0.746 122.027 122.820 -0.078 0.000 1.852 124 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 124 A C 2.085 179.637 177.584 -0.053 0.000 1.215 124 A CA 2.068 54.072 52.037 -0.056 0.000 0.641 124 A CB -1.021 18.083 19.000 0.175 0.000 0.838 124 A HN 0.651 nan 8.150 nan 0.000 0.450 125 Q N -0.807 118.922 119.800 -0.118 0.000 2.197 125 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 125 Q C 1.925 177.833 176.000 -0.154 0.000 0.993 125 Q CA 1.599 57.245 55.803 -0.261 0.000 0.883 125 Q CB -0.421 28.072 28.738 -0.408 0.000 0.916 125 Q HN 0.683 nan 8.270 nan 0.000 0.418 126 N N 0.688 119.317 118.700 -0.118 0.000 2.173 126 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 126 N C 1.902 177.361 175.510 -0.086 0.000 1.025 126 N CA 0.475 53.468 53.050 -0.095 0.000 0.852 126 N CB -0.102 38.336 38.487 -0.082 0.000 0.998 126 N HN 0.152 nan 8.380 nan 0.000 0.427 127 L N 1.860 123.016 121.223 -0.112 0.000 2.064 127 L HA -0.176 4.163 4.340 -0.000 0.000 0.216 127 L C 2.027 178.908 176.870 0.019 0.000 1.077 127 L CA 1.553 56.313 54.840 -0.134 0.000 0.766 127 L CB -0.714 41.150 42.059 -0.325 0.000 0.890 127 L HN 0.149 nan 8.230 nan 0.000 0.435 128 L N -0.708 120.500 121.223 -0.025 0.000 1.988 128 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 128 L C 2.781 179.537 176.870 -0.189 0.000 1.071 128 L CA 1.442 56.241 54.840 -0.067 0.000 0.744 128 L CB -1.287 40.708 42.059 -0.108 0.000 0.893 128 L HN 0.427 nan 8.230 nan 0.000 0.433 129 A N -0.600 122.137 122.820 -0.137 0.000 1.958 129 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 129 A C 2.465 179.963 177.584 -0.143 0.000 1.178 129 A CA 2.174 54.139 52.037 -0.120 0.000 0.642 129 A CB -1.267 17.688 19.000 -0.075 0.000 0.816 129 A HN 0.565 nan 8.150 nan 0.000 0.453 130 c N -1.390 117.141 118.600 -0.115 0.000 2.418 130 c HA -0.019 4.551 4.570 -0.000 0.000 0.280 130 c C 3.096 177.013 174.090 -0.287 0.000 1.223 130 c CA 1.036 57.293 56.329 -0.121 0.000 1.736 130 c CB -1.675 40.829 42.510 -0.010 0.000 2.056 130 c HN 0.725 nan 8.230 nan 0.000 0.459 131 G N 0.181 108.698 108.800 -0.472 0.000 2.597 131 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 131 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 131 G C 1.572 176.077 174.900 -0.659 0.000 1.135 131 G CA 1.843 46.263 45.100 -1.133 0.000 0.759 131 G HN 0.439 nan 8.290 nan 0.000 0.595 132 V N 1.551 121.205 119.914 -0.434 0.000 2.237 132 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 132 V C 3.349 179.320 176.094 -0.205 0.000 1.046 132 V CA 2.217 64.358 62.300 -0.265 0.000 1.007 132 V CB -1.242 30.490 31.823 -0.152 0.000 0.638 132 V HN 0.527 nan 8.190 nan 0.000 0.445 133 A N -0.541 122.171 122.820 -0.180 0.000 1.917 133 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 133 A C 2.269 179.761 177.584 -0.153 0.000 1.182 133 A CA 2.214 54.172 52.037 -0.132 0.000 0.633 133 A CB -0.670 18.266 19.000 -0.107 0.000 0.819 133 A HN 0.499 nan 8.150 nan 0.000 0.448 134 L N -1.660 119.425 121.223 -0.230 0.000 2.376 134 L HA 0.091 4.430 4.340 -0.000 0.000 0.219 134 L C 1.664 178.397 176.870 -0.228 0.000 1.133 134 L CA 0.807 55.508 54.840 -0.233 0.000 0.816 134 L CB -0.155 41.703 42.059 -0.336 0.000 0.933 134 L HN 0.661 nan 8.230 nan 0.000 0.449 135 G N -1.489 107.164 108.800 -0.245 0.000 2.143 135 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.249 135 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.249 135 G C 0.920 175.695 174.900 -0.207 0.000 0.981 135 G CA 0.507 45.497 45.100 -0.183 0.000 0.665 135 G HN 0.493 nan 8.290 nan 0.000 0.528 136 A N -0.884 121.717 122.820 -0.364 0.000 1.970 136 A HA 0.610 4.930 4.320 -0.000 0.000 0.216 136 A C 1.283 178.737 177.584 -0.217 0.000 1.170 136 A CA 1.182 53.025 52.037 -0.324 0.000 0.645 136 A CB 0.094 18.698 19.000 -0.660 0.000 0.816 136 A HN 0.708 nan 8.150 nan 0.000 0.447 137 L N -0.146 120.891 121.223 -0.310 0.000 2.334 137 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 137 L C 0.247 177.063 176.870 -0.089 0.000 1.020 137 L CA -0.959 53.770 54.840 -0.185 0.000 0.812 137 L CB 1.504 43.341 42.059 -0.370 0.000 1.264 137 L HN 0.250 nan 8.230 nan 0.000 0.439 138 R N 0.039 120.551 120.500 0.019 0.000 2.615 138 R HA 0.096 4.435 4.340 -0.000 0.000 0.270 138 R C 1.147 177.527 176.300 0.133 0.000 1.081 138 R CA 0.150 56.283 56.100 0.055 0.000 1.154 138 R CB 0.767 31.105 30.300 0.063 0.000 1.063 138 R HN 0.787 nan 8.270 nan 0.000 0.519 139 S N 0.222 115.989 115.700 0.112 0.000 2.453 139 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 139 S C 0.953 175.722 174.600 0.283 0.000 1.005 139 S CA 1.024 59.328 58.200 0.173 0.000 0.949 139 S CB -0.405 62.855 63.200 0.101 0.000 0.774 139 S HN 0.829 nan 8.310 nan 0.000 0.510 140 N N 0.631 119.444 118.700 0.190 0.000 2.376 140 N HA 0.136 4.876 4.740 -0.000 0.000 0.249 140 N C -0.186 175.393 175.510 0.114 0.000 1.140 140 N CA -0.881 52.251 53.050 0.136 0.000 0.870 140 N CB -0.295 38.212 38.487 0.033 0.000 1.124 140 N HN 0.632 nan 8.380 nan 0.000 0.505 141 Y N 0.255 120.634 120.300 0.132 0.000 2.683 141 Y HA 0.125 4.674 4.550 -0.000 0.000 0.340 141 Y C -0.210 175.774 175.900 0.141 0.000 1.245 141 Y CA -0.682 57.447 58.100 0.047 0.000 1.485 141 Y CB 0.445 38.901 38.460 -0.006 0.000 1.328 141 Y HN 0.063 nan 8.280 nan 0.000 0.603 142 E N 2.692 122.928 120.200 0.060 0.000 2.171 142 E HA 0.492 4.841 4.350 -0.000 0.000 0.271 142 E C -1.307 175.429 176.600 0.226 0.000 0.916 142 E CA -1.095 55.334 56.400 0.049 0.000 0.774 142 E CB 2.275 31.972 29.700 -0.004 0.000 1.128 142 E HN 0.540 nan 8.360 nan 0.000 0.403 143 V N 4.093 124.124 119.914 0.195 0.000 2.394 143 V HA 0.292 4.412 4.120 -0.000 0.000 0.282 143 V C 0.050 176.155 176.094 0.019 0.000 1.031 143 V CA -0.495 61.959 62.300 0.257 0.000 0.881 143 V CB 1.005 33.091 31.823 0.438 0.000 0.982 143 V HN 0.554 nan 8.190 nan 0.000 0.451 144 K N 2.588 123.005 120.400 0.028 0.000 2.340 144 K HA 0.674 4.994 4.320 -0.000 0.000 0.244 144 K C 0.069 176.701 176.600 0.054 0.000 0.973 144 K CA -0.687 55.541 56.287 -0.098 0.000 0.828 144 K CB 2.610 34.979 32.500 -0.217 0.000 1.226 144 K HN 0.807 nan 8.250 nan 0.000 0.437 145 G N -0.270 108.639 108.800 0.182 0.000 2.400 145 G HA2 0.101 4.060 3.960 -0.000 0.000 0.301 145 G HA3 0.101 4.060 3.960 -0.000 0.000 0.301 145 G C 0.520 175.495 174.900 0.127 0.000 1.154 145 G CA -0.132 45.126 45.100 0.264 0.000 0.852 145 G HN 0.883 nan 8.290 nan 0.000 0.511 146 H N 1.494 120.567 119.070 0.005 0.000 2.272 146 H HA -0.295 4.261 4.556 -0.000 0.000 0.289 146 H C 2.671 177.944 175.328 -0.091 0.000 1.100 146 H CA 2.266 58.297 56.048 -0.029 0.000 1.209 146 H CB 0.259 30.034 29.762 0.020 0.000 1.348 146 H HN 0.605 nan 8.280 nan 0.000 0.481 147 R N 0.296 120.799 120.500 0.004 0.000 2.303 147 R HA -0.113 4.227 4.340 -0.000 0.000 0.225 147 R C 0.728 176.972 176.300 -0.095 0.000 1.114 147 R CA 1.710 57.729 56.100 -0.136 0.000 1.007 147 R CB 0.000 30.099 30.300 -0.336 0.000 0.861 147 R HN 0.412 nan 8.270 nan 0.000 0.471 148 D N 0.736 121.108 120.400 -0.048 0.000 2.348 148 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 148 D C 1.536 177.770 176.300 -0.109 0.000 0.998 148 D CA 1.027 55.004 54.000 -0.040 0.000 0.873 148 D CB 0.794 41.587 40.800 -0.012 0.000 0.925 148 D HN 0.350 nan 8.370 nan 0.000 0.524 149 V N -3.425 116.393 119.914 -0.160 0.000 3.432 149 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 149 V C 0.169 176.276 176.094 0.021 0.000 1.464 149 V CA -0.258 61.907 62.300 -0.225 0.000 1.046 149 V CB 0.338 31.578 31.823 -0.972 0.000 0.887 149 V HN -0.155 nan 8.190 nan 0.000 0.441 150 Q N 0.946 120.784 119.800 0.063 0.000 2.534 150 Q HA 0.442 4.782 4.340 -0.000 0.000 0.290 150 Q C -3.118 172.889 176.000 0.011 0.000 0.991 150 Q CA -1.663 54.193 55.803 0.089 0.000 0.783 150 Q CB 2.818 31.663 28.738 0.177 0.000 1.470 150 Q HN 0.111 nan 8.270 nan 0.000 0.406 151 P HA 0.145 nan 4.420 nan 0.000 0.266 151 P C -0.796 176.461 177.300 -0.071 0.000 1.586 151 P CA 0.235 63.317 63.100 -0.030 0.000 1.088 151 P CB 0.537 32.233 31.700 -0.007 0.000 1.584 152 T N 1.305 115.784 114.554 -0.124 0.000 2.665 152 T HA 0.417 4.766 4.350 -0.000 0.000 0.303 152 T C 0.395 174.985 174.700 -0.184 0.000 1.334 152 T CA -0.535 61.464 62.100 -0.169 0.000 1.011 152 T CB 0.463 69.145 68.868 -0.311 0.000 1.573 152 T HN -0.006 nan 8.240 nan 0.000 0.492 153 L N 0.888 122.010 121.223 -0.169 0.000 2.515 153 L HA 0.413 4.753 4.340 -0.000 0.000 0.223 153 L C 1.512 178.233 176.870 -0.248 0.000 1.079 153 L CA -0.051 54.686 54.840 -0.171 0.000 0.857 153 L CB -0.066 41.946 42.059 -0.078 0.000 1.050 153 L HN 0.509 nan 8.230 nan 0.000 0.476 154 S N 1.994 117.536 115.700 -0.263 0.000 2.558 154 S HA 0.032 4.502 4.470 -0.000 0.000 0.291 154 S C -1.701 172.762 174.600 -0.228 0.000 1.306 154 S CA -0.819 57.164 58.200 -0.362 0.000 1.056 154 S CB 0.439 63.568 63.200 -0.117 0.000 0.836 154 S HN 0.060 nan 8.310 nan 0.000 0.504 155 P HA 0.215 nan 4.420 nan 0.000 0.243 155 P C 0.336 177.305 177.300 -0.551 0.000 1.668 155 P CA 0.283 63.169 63.100 -0.358 0.000 0.898 155 P CB -1.015 30.651 31.700 -0.057 0.000 1.637 156 G N 1.413 109.852 108.800 -0.602 0.000 2.767 156 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.686 156 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.686 156 G C 0.276 175.159 174.900 -0.029 0.000 1.213 156 G CA -0.478 44.528 45.100 -0.155 0.000 0.803 156 G HN 0.127 nan 8.290 nan 0.000 0.603 157 D N 1.335 121.740 120.400 0.007 0.000 2.123 157 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 157 D C 2.439 178.775 176.300 0.060 0.000 0.992 157 D CA 1.480 55.497 54.000 0.030 0.000 0.833 157 D CB 0.101 40.910 40.800 0.015 0.000 0.954 157 D HN 0.414 nan 8.370 nan 0.000 0.455 158 R N 0.212 120.742 120.500 0.051 0.000 2.073 158 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 158 R C 2.187 178.459 176.300 -0.047 0.000 1.120 158 R CA 0.294 56.403 56.100 0.016 0.000 0.967 158 R CB -0.771 29.551 30.300 0.037 0.000 0.862 158 R HN 0.132 nan 8.270 nan 0.000 0.436 159 L N -0.448 120.745 121.223 -0.050 0.000 2.083 159 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 159 L C 1.820 178.544 176.870 -0.243 0.000 1.083 159 L CA 1.735 56.427 54.840 -0.247 0.000 0.752 159 L CB -0.775 41.083 42.059 -0.335 0.000 0.899 159 L HN 0.243 nan 8.230 nan 0.000 0.433 160 Y N 0.830 120.984 120.300 -0.244 0.000 2.207 160 Y HA -0.245 4.304 4.550 -0.000 0.000 0.287 160 Y C 2.343 178.072 175.900 -0.285 0.000 1.156 160 Y CA 2.174 60.128 58.100 -0.242 0.000 1.182 160 Y CB -0.185 38.183 38.460 -0.155 0.000 0.979 160 Y HN 0.431 nan 8.280 nan 0.000 0.521 161 E N -0.009 120.049 120.200 -0.237 0.000 2.051 161 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 161 E C 2.265 178.630 176.600 -0.391 0.000 0.991 161 E CA 1.713 57.928 56.400 -0.307 0.000 0.799 161 E CB -0.325 29.286 29.700 -0.148 0.000 0.748 161 E HN 0.505 nan 8.360 nan 0.000 0.449 162 I N 1.653 122.024 120.570 -0.332 0.000 2.194 162 I HA -0.268 3.902 4.170 -0.000 0.000 0.246 162 I C 2.664 178.442 176.117 -0.565 0.000 1.093 162 I CA 1.195 62.304 61.300 -0.317 0.000 1.355 162 I CB -0.502 37.344 38.000 -0.257 0.000 1.046 162 I HN 0.222 nan 8.210 nan 0.000 0.413 163 I N -1.547 118.493 120.570 -0.884 0.000 3.111 163 I HA -0.137 4.033 4.170 -0.000 0.000 0.272 163 I C 2.184 177.619 176.117 -1.137 0.000 1.268 163 I CA 0.872 61.330 61.300 -1.404 0.000 1.467 163 I CB -0.390 36.938 38.000 -1.119 0.000 1.087 163 I HN 0.233 nan 8.210 nan 0.000 0.467 164 Q N 1.788 120.925 119.800 -1.106 0.000 2.079 164 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 164 Q C 2.235 177.859 176.000 -0.626 0.000 0.974 164 Q CA 2.244 57.255 55.803 -1.320 0.000 0.840 164 Q CB -0.500 27.705 28.738 -0.888 0.000 0.898 164 Q HN 0.765 nan 8.270 nan 0.000 0.430 165 T N -2.308 112.046 114.554 -0.332 0.000 3.155 165 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 165 T C 0.175 175.009 174.700 0.224 0.000 1.160 165 T CA -0.055 62.024 62.100 -0.035 0.000 1.075 165 T CB -0.216 68.664 68.868 0.020 0.000 0.921 165 T HN 0.071 nan 8.240 nan 0.000 0.533 166 W N 2.813 124.062 121.300 -0.085 0.000 2.272 166 W HA 0.508 5.168 4.660 -0.001 0.000 0.318 166 W C 1.671 178.229 176.519 0.066 0.000 1.255 166 W CA -1.605 55.759 57.345 0.032 0.000 1.200 166 W CB 0.672 30.194 29.460 0.103 0.000 1.170 166 W HN 0.247 nan 8.180 nan 0.000 0.549 167 S N 1.212 117.044 115.700 0.220 0.000 2.370 167 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 167 S C 1.122 175.719 174.600 -0.005 0.000 1.033 167 S CA 1.556 59.796 58.200 0.067 0.000 1.011 167 S CB -0.607 62.585 63.200 -0.014 0.000 0.852 167 S HN 0.614 nan 8.310 nan 0.000 0.457 168 H N -0.092 118.997 119.070 0.032 0.000 2.566 168 H HA 0.320 4.876 4.556 -0.000 0.000 0.280 168 H C -0.329 175.016 175.328 0.027 0.000 1.042 168 H CA -0.197 55.770 56.048 -0.135 0.000 1.168 168 H CB -0.439 28.963 29.762 -0.599 0.000 1.340 168 H HN 0.564 nan 8.280 nan 0.000 0.597 169 Y N 1.762 122.134 120.300 0.120 0.000 2.404 169 Y HA 0.275 4.824 4.550 -0.001 0.000 0.344 169 Y C -0.384 175.539 175.900 0.039 0.000 0.995 169 Y CA -0.864 57.291 58.100 0.092 0.000 1.201 169 Y CB 0.286 38.779 38.460 0.057 0.000 1.151 169 Y HN -0.045 nan 8.280 nan 0.000 0.517 170 R N 5.188 125.352 120.500 -0.560 0.000 2.439 170 R HA 0.555 4.894 4.340 -0.000 0.000 0.310 170 R C -0.272 175.691 176.300 -0.562 0.000 0.955 170 R CA -0.665 55.211 56.100 -0.375 0.000 0.853 170 R CB 1.442 31.676 30.300 -0.110 0.000 1.171 170 R HN 0.853 nan 8.270 nan 0.000 0.449 171 A N 0.000 122.640 122.820 -0.300 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 171 A CB 0.000 19.058 19.000 0.097 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486