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 1vha_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.670 174.600 0.117 0.000 1.055 0 S CA 0.000 58.255 58.200 0.091 0.000 1.107 0 S CB 0.000 63.245 63.200 0.075 0.000 0.593 1 L N 0.630 121.909 121.223 0.094 0.000 2.590 1 L HA 0.517 4.857 4.340 0.000 0.000 0.227 1 L C -0.629 176.323 176.870 0.137 0.000 1.099 1 L CA 0.407 55.302 54.840 0.091 0.000 0.872 1 L CB 0.261 42.348 42.059 0.046 0.000 1.088 1 L HN 0.352 nan 8.230 nan 0.000 0.479 2 I N 0.082 120.724 120.570 0.121 0.000 2.499 2 I HA 0.397 4.567 4.170 0.000 0.000 0.288 2 I C -0.468 175.685 176.117 0.060 0.000 1.048 2 I CA -0.279 61.076 61.300 0.092 0.000 1.062 2 I CB 1.747 39.780 38.000 0.055 0.000 1.238 2 I HN -0.103 nan 8.210 nan 0.000 0.426 3 R N 5.773 126.276 120.500 0.005 0.000 2.599 3 R HA 0.605 4.946 4.340 0.000 0.000 0.295 3 R C -1.067 175.192 176.300 -0.067 0.000 0.963 3 R CA -0.796 55.255 56.100 -0.081 0.000 0.883 3 R CB 2.561 32.688 30.300 -0.289 0.000 1.171 3 R HN 0.632 nan 8.270 nan 0.000 0.450 4 I N 0.877 121.421 120.570 -0.044 0.000 2.460 4 I HA 0.675 4.845 4.170 0.000 0.000 0.298 4 I C -0.328 175.780 176.117 -0.015 0.000 0.989 4 I CA -0.359 60.931 61.300 -0.017 0.000 1.173 4 I CB 1.898 39.899 38.000 0.002 0.000 1.338 4 I HN 0.650 nan 8.210 nan 0.000 0.456 5 G N 5.309 114.114 108.800 0.009 0.000 2.612 5 G HA2 0.399 4.359 3.960 0.000 0.000 0.298 5 G HA3 0.399 4.359 3.960 0.000 0.000 0.298 5 G C -2.061 172.897 174.900 0.098 0.000 1.336 5 G CA -0.325 44.794 45.100 0.031 0.000 0.953 5 G HN 0.718 nan 8.290 nan 0.000 0.482 6 H N -0.177 118.898 119.070 0.008 0.000 2.771 6 H HA 0.724 5.280 4.556 0.000 0.000 0.361 6 H C -0.826 174.534 175.328 0.053 0.000 1.108 6 H CA -0.322 55.744 56.048 0.031 0.000 1.201 6 H CB 2.054 31.832 29.762 0.027 0.000 1.681 6 H HN 0.884 nan 8.280 nan 0.000 0.534 7 G N 2.970 111.414 108.800 -0.593 0.000 2.571 7 G HA2 0.482 4.442 3.960 0.000 0.000 0.304 7 G HA3 0.482 4.442 3.960 0.000 0.000 0.304 7 G C -2.278 172.416 174.900 -0.344 0.000 1.314 7 G CA -0.608 44.292 45.100 -0.334 0.000 0.975 7 G HN 0.396 nan 8.290 nan 0.000 0.485 8 F N 1.098 120.922 119.950 -0.209 0.000 2.581 8 F HA 0.699 5.226 4.527 0.000 0.000 0.311 8 F C -1.463 174.338 175.800 0.002 0.000 1.113 8 F CA -0.962 56.993 58.000 -0.075 0.000 0.935 8 F CB 2.692 41.724 39.000 0.053 0.000 1.232 8 F HN 0.578 nan 8.300 nan 0.000 0.445 9 D N 3.307 123.192 120.400 -0.858 0.000 2.609 9 D HA 0.742 5.382 4.640 0.000 0.000 0.239 9 D C -1.983 173.930 176.300 -0.644 0.000 1.229 9 D CA -0.325 53.320 54.000 -0.591 0.000 0.808 9 D CB 2.656 43.355 40.800 -0.167 0.000 1.448 9 D HN 0.396 nan 8.370 nan 0.000 0.433 10 V N 1.425 121.126 119.914 -0.354 0.000 2.925 10 V HA 0.499 4.619 4.120 0.000 0.000 0.311 10 V C -1.253 174.785 176.094 -0.093 0.000 1.104 10 V CA -0.744 61.427 62.300 -0.216 0.000 0.954 10 V CB 1.952 33.637 31.823 -0.230 0.000 1.022 10 V HN 0.709 nan 8.190 nan 0.000 0.427 11 H N 2.627 121.592 119.070 -0.175 0.000 2.800 11 H HA 0.765 5.321 4.556 0.000 0.000 0.322 11 H C -0.182 174.960 175.328 -0.310 0.000 0.979 11 H CA 0.076 56.026 56.048 -0.163 0.000 1.277 11 H CB 1.346 31.075 29.762 -0.055 0.000 1.484 11 H HN 0.944 nan 8.280 nan 0.000 0.512 12 A N 5.005 127.348 122.820 -0.795 0.000 2.328 12 A HA 0.406 4.726 4.320 0.000 0.000 0.284 12 A C -0.734 176.478 177.584 -0.621 0.000 1.160 12 A CA -0.472 51.169 52.037 -0.660 0.000 0.818 12 A CB -0.246 18.479 19.000 -0.460 0.000 1.087 12 A HN 0.558 nan 8.150 nan 0.000 0.504 13 F N 1.608 121.415 119.950 -0.238 0.000 2.506 13 F HA 0.470 4.997 4.527 0.000 0.000 0.351 13 F C 1.221 177.006 175.800 -0.026 0.000 1.136 13 F CA 0.586 58.531 58.000 -0.090 0.000 1.298 13 F CB 0.691 39.698 39.000 0.012 0.000 1.145 13 F HN 0.700 nan 8.300 nan 0.000 0.593 14 G N 0.773 109.739 108.800 0.277 0.000 3.211 14 G HA2 0.780 4.740 3.960 0.000 0.000 0.262 14 G HA3 0.780 4.740 3.960 0.000 0.000 0.262 14 G C -1.338 173.617 174.900 0.090 0.000 1.352 14 G CA -0.726 44.449 45.100 0.124 0.000 1.004 14 G HN 0.543 nan 8.290 nan 0.000 0.559 15 E N -0.036 120.146 120.200 -0.030 0.000 2.389 15 E HA 0.264 4.614 4.350 0.000 0.000 0.281 15 E C -2.202 174.436 176.600 0.064 0.000 1.072 15 E CA -0.686 55.740 56.400 0.043 0.000 0.845 15 E CB 1.564 31.276 29.700 0.020 0.000 1.239 15 E HN 0.456 nan 8.360 nan 0.000 0.434 16 D N 1.117 121.592 120.400 0.125 0.000 2.457 16 D HA 0.542 5.182 4.640 0.000 0.000 0.240 16 D C -0.237 176.132 176.300 0.114 0.000 1.041 16 D CA -0.589 53.503 54.000 0.153 0.000 0.861 16 D CB 2.611 43.510 40.800 0.165 0.000 1.394 16 D HN 0.467 nan 8.370 nan 0.000 0.473 17 R N -0.209 120.372 120.500 0.135 0.000 2.740 17 R HA 0.631 4.971 4.340 0.000 0.000 0.273 17 R C -3.210 173.146 176.300 0.093 0.000 0.998 17 R CA -1.623 54.530 56.100 0.089 0.000 0.900 17 R CB 2.294 32.630 30.300 0.060 0.000 1.223 17 R HN 0.083 nan 8.270 nan 0.000 0.466 18 P HA 0.356 nan 4.420 nan 0.000 0.288 18 P C -1.025 176.296 177.300 0.034 0.000 1.267 18 P CA -0.567 62.564 63.100 0.051 0.000 0.815 18 P CB 1.503 33.223 31.700 0.033 0.000 0.989 19 L N 2.880 124.128 121.223 0.041 0.000 2.401 19 L HA 0.547 4.887 4.340 0.000 0.000 0.266 19 L C 0.119 177.000 176.870 0.018 0.000 0.991 19 L CA -1.059 53.790 54.840 0.015 0.000 0.818 19 L CB 2.382 44.449 42.059 0.013 0.000 1.321 19 L HN 0.248 nan 8.230 nan 0.000 0.413 20 I N 4.081 124.654 120.570 0.004 0.000 2.312 20 I HA 0.397 4.567 4.170 0.000 0.000 0.290 20 I C -0.713 175.407 176.117 0.005 0.000 1.008 20 I CA -0.411 60.893 61.300 0.006 0.000 1.226 20 I CB 1.238 39.238 38.000 0.001 0.000 1.371 20 I HN 0.260 nan 8.210 nan 0.000 0.468 21 I N 4.866 125.443 120.570 0.012 0.000 2.499 21 I HA 0.315 4.485 4.170 0.000 0.000 0.288 21 I C 0.882 177.005 176.117 0.011 0.000 1.048 21 I CA -0.626 60.681 61.300 0.012 0.000 1.062 21 I CB 1.197 39.211 38.000 0.023 0.000 1.238 21 I HN 0.842 nan 8.210 nan 0.000 0.426 22 G N 4.379 113.183 108.800 0.007 0.000 2.283 22 G HA2 -0.098 3.862 3.960 0.000 0.000 0.280 22 G HA3 -0.098 3.862 3.960 0.000 0.000 0.280 22 G C 1.065 175.968 174.900 0.006 0.000 1.029 22 G CA 0.843 45.947 45.100 0.006 0.000 0.840 22 G HN 1.811 nan 8.290 nan 0.000 0.505 23 G N -3.307 105.496 108.800 0.005 0.000 2.168 23 G HA2 -0.013 3.947 3.960 0.000 0.000 0.263 23 G HA3 -0.013 3.947 3.960 0.000 0.000 0.263 23 G C 0.339 175.242 174.900 0.006 0.000 0.977 23 G CA 0.764 45.866 45.100 0.004 0.000 0.659 23 G HN 1.707 nan 8.290 nan 0.000 0.533 24 V N 0.046 119.965 119.914 0.008 0.000 2.680 24 V HA 0.580 4.700 4.120 0.000 0.000 0.309 24 V C 0.288 176.391 176.094 0.014 0.000 1.052 24 V CA -0.850 61.457 62.300 0.010 0.000 0.908 24 V CB 2.008 33.838 31.823 0.011 0.000 1.001 24 V HN 0.409 nan 8.190 nan 0.000 0.431 25 E N 2.983 123.193 120.200 0.015 0.000 2.259 25 E HA 0.558 4.908 4.350 0.000 0.000 0.281 25 E C -0.915 175.701 176.600 0.027 0.000 1.027 25 E CA -0.393 56.020 56.400 0.020 0.000 0.838 25 E CB 1.533 31.244 29.700 0.018 0.000 1.066 25 E HN 0.655 nan 8.360 nan 0.000 0.401 26 V N 2.011 121.948 119.914 0.040 0.000 2.876 26 V HA 0.683 4.803 4.120 0.000 0.000 0.312 26 V C -2.692 173.447 176.094 0.075 0.000 1.085 26 V CA -2.351 59.979 62.300 0.050 0.000 0.945 26 V CB 1.582 33.438 31.823 0.056 0.000 1.017 26 V HN 0.636 nan 8.190 nan 0.000 0.428 27 P HA 0.336 nan 4.420 nan 0.000 0.282 27 P C -1.836 175.555 177.300 0.152 0.000 1.249 27 P CA -0.059 63.100 63.100 0.098 0.000 0.806 27 P CB 0.995 32.733 31.700 0.063 0.000 0.984 28 Y N 1.744 122.070 120.300 0.044 0.000 2.329 28 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 28 Y C -0.596 175.351 175.900 0.077 0.000 0.992 28 Y CA -0.950 57.179 58.100 0.048 0.000 1.151 28 Y CB 0.987 39.459 38.460 0.021 0.000 1.150 28 Y HN 0.431 nan 8.280 nan 0.000 0.450 29 H N 3.454 122.347 119.070 -0.296 0.000 2.527 29 H HA 0.532 5.088 4.556 0.000 0.000 0.321 29 H C -0.794 174.398 175.328 -0.226 0.000 1.087 29 H CA 0.128 56.071 56.048 -0.175 0.000 1.337 29 H CB 1.118 30.779 29.762 -0.168 0.000 1.440 29 H HN 0.686 nan 8.280 nan 0.000 0.490 30 T N 4.174 118.403 114.554 -0.542 0.000 2.823 30 T HA 0.589 4.939 4.350 0.000 0.000 0.279 30 T C -0.074 174.311 174.700 -0.525 0.000 0.998 30 T CA 0.167 62.082 62.100 -0.309 0.000 0.994 30 T CB 1.156 69.999 68.868 -0.041 0.000 0.960 30 T HN 1.088 nan 8.240 nan 0.000 0.448 31 G N 2.283 110.928 108.800 -0.259 0.000 2.660 31 G HA2 -0.103 3.857 3.960 0.000 0.000 0.247 31 G HA3 -0.103 3.857 3.960 0.000 0.000 0.247 31 G C -0.564 174.331 174.900 -0.008 0.000 1.328 31 G CA -0.960 44.070 45.100 -0.117 0.000 0.884 31 G HN 0.759 nan 8.290 nan 0.000 0.531 32 F N 0.673 120.603 119.950 -0.033 0.000 2.629 32 F HA 0.360 4.887 4.527 -0.000 0.000 0.377 32 F C 1.394 177.286 175.800 0.153 0.000 1.101 32 F CA -0.427 57.565 58.000 -0.015 0.000 1.301 32 F CB 0.311 39.238 39.000 -0.122 0.000 1.062 32 F HN 0.388 nan 8.300 nan 0.000 0.583 33 I N 6.485 126.721 120.570 -0.557 0.000 2.517 33 I HA 0.087 4.257 4.170 0.000 0.000 0.285 33 I C 0.798 176.716 176.117 -0.332 0.000 1.106 33 I CA -0.304 60.759 61.300 -0.395 0.000 1.402 33 I CB -0.479 37.250 38.000 -0.452 0.000 1.399 33 I HN 0.648 nan 8.210 nan 0.000 0.535 34 A N 6.900 129.595 122.820 -0.208 0.000 2.561 34 A HA 0.054 4.374 4.320 0.000 0.000 0.234 34 A C 0.803 178.439 177.584 0.088 0.000 1.055 34 A CA 0.420 52.477 52.037 0.033 0.000 0.756 34 A CB -0.373 18.623 19.000 -0.007 0.000 0.986 34 A HN 1.001 nan 8.150 nan 0.000 0.505 35 H N -0.314 118.808 119.070 0.088 0.000 3.726 35 H HA 0.439 4.995 4.556 0.000 0.000 0.262 35 H C -0.020 175.349 175.328 0.068 0.000 1.181 35 H CA 0.174 56.253 56.048 0.052 0.000 1.143 35 H CB -0.091 29.712 29.762 0.068 0.000 1.627 35 H HN 0.892 nan 8.280 nan 0.000 0.750 36 S N 0.463 116.312 115.700 0.250 0.000 2.703 36 S HA 0.055 4.525 4.470 0.000 0.000 0.273 36 S C -0.479 174.198 174.600 0.130 0.000 1.178 36 S CA -0.205 58.065 58.200 0.116 0.000 0.838 36 S CB 1.412 64.657 63.200 0.074 0.000 1.178 36 S HN 0.192 nan 8.310 nan 0.000 0.494 37 D N -0.163 120.279 120.400 0.069 0.000 2.349 37 D HA 0.255 4.895 4.640 0.000 0.000 0.224 37 D C 1.442 177.675 176.300 -0.112 0.000 1.029 37 D CA 0.846 54.842 54.000 -0.008 0.000 0.879 37 D CB -0.847 39.933 40.800 -0.032 0.000 0.906 37 D HN 1.727 nan 8.370 nan 0.000 0.528 38 G N 0.615 109.353 108.800 -0.104 0.000 2.143 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 38 G C -0.163 174.501 174.900 -0.394 0.000 0.991 38 G CA 0.117 44.964 45.100 -0.421 0.000 0.689 38 G HN 0.491 nan 8.290 nan 0.000 0.522 39 D N 1.050 121.180 120.400 -0.450 0.000 2.455 39 D HA 0.317 4.957 4.640 0.000 0.000 0.234 39 D C 2.119 178.050 176.300 -0.614 0.000 1.224 39 D CA 0.396 54.119 54.000 -0.462 0.000 0.999 39 D CB 0.465 41.036 40.800 -0.381 0.000 1.072 39 D HN 0.541 nan 8.370 nan 0.000 0.514 40 V N 2.534 122.269 119.914 -0.298 0.000 2.392 40 V HA -0.226 3.894 4.120 0.000 0.000 0.249 40 V C 2.195 178.205 176.094 -0.140 0.000 1.059 40 V CA 1.704 63.910 62.300 -0.158 0.000 1.051 40 V CB -1.035 30.747 31.823 -0.068 0.000 0.658 40 V HN 0.407 nan 8.190 nan 0.000 0.455 41 A N 0.838 123.576 122.820 -0.135 0.000 1.902 41 A HA -0.024 4.296 4.320 0.000 0.000 0.217 41 A C 2.278 179.809 177.584 -0.088 0.000 1.181 41 A CA 2.197 54.181 52.037 -0.089 0.000 0.623 41 A CB -0.615 18.344 19.000 -0.070 0.000 0.818 41 A HN 0.582 nan 8.150 nan 0.000 0.443 42 L N -1.669 119.470 121.223 -0.140 0.000 2.131 42 L HA -0.094 4.246 4.340 0.000 0.000 0.206 42 L C 2.616 179.483 176.870 -0.004 0.000 1.087 42 L CA 0.869 55.657 54.840 -0.087 0.000 0.767 42 L CB -0.841 41.154 42.059 -0.106 0.000 0.917 42 L HN 0.412 nan 8.230 nan 0.000 0.441 43 H N 0.433 119.470 119.070 -0.055 0.000 2.290 43 H HA -0.119 4.437 4.556 0.000 0.000 0.298 43 H C 2.325 177.613 175.328 -0.067 0.000 1.087 43 H CA 1.452 57.463 56.048 -0.062 0.000 1.291 43 H CB -0.481 29.234 29.762 -0.079 0.000 1.369 43 H HN 0.305 nan 8.280 nan 0.000 0.492 44 A N 1.027 123.876 122.820 0.048 0.000 1.883 44 A HA -0.146 4.174 4.320 0.000 0.000 0.217 44 A C 2.559 180.126 177.584 -0.029 0.000 1.186 44 A CA 1.674 53.695 52.037 -0.027 0.000 0.624 44 A CB -0.946 18.016 19.000 -0.065 0.000 0.822 44 A HN 0.309 nan 8.150 nan 0.000 0.444 45 L N -0.069 121.144 121.223 -0.017 0.000 2.042 45 L HA -0.144 4.196 4.340 0.000 0.000 0.210 45 L C 2.457 179.330 176.870 0.005 0.000 1.076 45 L CA 2.897 57.730 54.840 -0.011 0.000 0.749 45 L CB -1.175 40.879 42.059 -0.008 0.000 0.893 45 L HN 0.400 nan 8.230 nan 0.000 0.432 46 T N -0.571 113.996 114.554 0.022 0.000 2.684 46 T HA -0.177 4.173 4.350 0.000 0.000 0.267 46 T C 1.569 176.275 174.700 0.010 0.000 1.036 46 T CA 1.564 63.681 62.100 0.029 0.000 1.148 46 T CB -0.384 68.514 68.868 0.049 0.000 0.863 46 T HN 0.404 nan 8.240 nan 0.000 0.436 47 D N 1.076 121.478 120.400 0.003 0.000 2.117 47 D HA -0.022 4.618 4.640 0.000 0.000 0.197 47 D C 2.379 178.674 176.300 -0.008 0.000 0.987 47 D CA 1.219 55.216 54.000 -0.005 0.000 0.829 47 D CB -0.361 40.436 40.800 -0.005 0.000 0.961 47 D HN 0.394 nan 8.370 nan 0.000 0.460 48 A N 0.793 123.599 122.820 -0.023 0.000 1.877 48 A HA -0.150 4.170 4.320 0.000 0.000 0.216 48 A C 2.407 179.985 177.584 -0.011 0.000 1.186 48 A CA 0.958 52.984 52.037 -0.018 0.000 0.620 48 A CB -0.723 18.258 19.000 -0.032 0.000 0.822 48 A HN 0.192 nan 8.150 nan 0.000 0.443 49 I N -0.394 120.173 120.570 -0.006 0.000 2.179 49 I HA -0.248 3.922 4.170 0.000 0.000 0.242 49 I C 2.372 178.468 176.117 -0.037 0.000 1.088 49 I CA 1.109 62.404 61.300 -0.009 0.000 1.357 49 I CB -0.262 37.759 38.000 0.035 0.000 1.051 49 I HN 0.294 nan 8.210 nan 0.000 0.409 50 L N 0.110 121.318 121.223 -0.025 0.000 2.093 50 L HA -0.113 4.227 4.340 0.000 0.000 0.208 50 L C 2.619 179.464 176.870 -0.041 0.000 1.085 50 L CA 1.451 56.268 54.840 -0.037 0.000 0.755 50 L CB -1.039 41.003 42.059 -0.029 0.000 0.904 50 L HN 0.319 nan 8.230 nan 0.000 0.435 51 G N -0.525 108.261 108.800 -0.024 0.000 2.408 51 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 51 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 51 G C 1.791 176.667 174.900 -0.040 0.000 1.150 51 G CA 0.693 45.785 45.100 -0.014 0.000 0.776 51 G HN 0.442 nan 8.290 nan 0.000 0.542 52 A N 0.975 123.756 122.820 -0.066 0.000 1.940 52 A HA 0.279 4.599 4.320 0.000 0.000 0.219 52 A C 2.461 179.924 177.584 -0.201 0.000 1.176 52 A CA 2.138 54.105 52.037 -0.117 0.000 0.631 52 A CB -0.449 18.468 19.000 -0.138 0.000 0.814 52 A HN 0.867 nan 8.150 nan 0.000 0.446 53 A N -1.978 120.708 122.820 -0.223 0.000 2.415 53 A HA 0.567 4.887 4.320 0.000 0.000 0.248 53 A C 1.164 178.695 177.584 -0.089 0.000 1.299 53 A CA 0.922 52.809 52.037 -0.250 0.000 0.899 53 A CB -1.011 17.825 19.000 -0.273 0.000 0.997 53 A HN 2.035 nan 8.150 nan 0.000 0.506 54 A N -0.893 121.888 122.820 -0.065 0.000 2.687 54 A HA -0.149 4.171 4.320 0.000 0.000 0.299 54 A C 0.513 178.085 177.584 -0.020 0.000 1.497 54 A CA 1.145 53.165 52.037 -0.028 0.000 0.751 54 A CB -2.315 16.677 19.000 -0.013 0.000 1.048 54 A HN 0.701 nan 8.150 nan 0.000 0.464 55 L N -0.968 120.238 121.223 -0.029 0.000 2.928 55 L HA 0.461 4.801 4.340 0.000 0.000 0.246 55 L C 1.758 178.613 176.870 -0.024 0.000 1.239 55 L CA 0.408 55.232 54.840 -0.027 0.000 1.035 55 L CB -0.444 41.593 42.059 -0.038 0.000 1.360 55 L HN 1.378 nan 8.230 nan 0.000 0.529 56 G N 1.847 110.638 108.800 -0.015 0.000 2.779 56 G HA2 -0.331 3.629 3.960 0.000 0.000 0.284 56 G HA3 -0.331 3.629 3.960 0.000 0.000 0.284 56 G C -0.352 174.545 174.900 -0.005 0.000 1.326 56 G CA 0.351 45.447 45.100 -0.008 0.000 0.983 56 G HN 0.594 nan 8.290 nan 0.000 0.555 57 D N -2.162 118.231 120.400 -0.011 0.000 2.725 57 D HA 0.480 5.120 4.640 0.000 0.000 0.292 57 D C 0.937 177.222 176.300 -0.025 0.000 1.288 57 D CA -0.024 53.969 54.000 -0.011 0.000 0.784 57 D CB 0.237 41.038 40.800 0.002 0.000 1.308 57 D HN 0.932 nan 8.370 nan 0.000 0.429 58 I N 0.343 120.893 120.570 -0.032 0.000 2.300 58 I HA -0.180 3.990 4.170 0.000 0.000 0.252 58 I C 1.939 178.031 176.117 -0.041 0.000 1.119 58 I CA 2.265 63.537 61.300 -0.046 0.000 1.384 58 I CB -0.224 37.731 38.000 -0.076 0.000 1.062 58 I HN 0.668 nan 8.210 nan 0.000 0.426 59 G N -0.125 108.655 108.800 -0.034 0.000 2.559 59 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 59 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 59 G C 1.576 176.478 174.900 0.004 0.000 1.126 59 G CA 0.359 45.451 45.100 -0.013 0.000 0.778 59 G HN 0.399 nan 8.290 nan 0.000 0.543 60 K N -0.413 119.979 120.400 -0.012 0.000 2.353 60 K HA 0.335 4.655 4.320 0.000 0.000 0.195 60 K C 2.082 178.653 176.600 -0.049 0.000 1.031 60 K CA -0.400 55.878 56.287 -0.015 0.000 1.079 60 K CB 0.153 32.642 32.500 -0.019 0.000 0.857 60 K HN 0.209 nan 8.250 nan 0.000 0.535 61 L N 0.188 121.357 121.223 -0.090 0.000 1.997 61 L HA -0.176 4.164 4.340 0.000 0.000 0.216 61 L C 0.488 177.134 176.870 -0.374 0.000 1.074 61 L CA 1.530 56.221 54.840 -0.248 0.000 0.763 61 L CB -0.184 41.705 42.059 -0.282 0.000 0.890 61 L HN 0.082 nan 8.230 nan 0.000 0.434 62 F N 0.663 120.607 119.950 -0.009 0.000 2.319 62 F HA 0.312 4.839 4.527 -0.000 0.000 0.356 62 F C -1.073 174.723 175.800 -0.007 0.000 1.100 62 F CA -2.508 55.487 58.000 -0.007 0.000 1.220 62 F CB -0.340 38.655 39.000 -0.009 0.000 1.506 62 F HN 0.017 nan 8.300 nan 0.000 0.512 72 A N 0.201 123.026 122.820 0.007 0.000 1.901 72 A HA 0.181 4.501 4.320 0.000 0.000 0.210 72 A C 0.443 178.049 177.584 0.037 0.000 1.208 72 A CA 0.780 52.829 52.037 0.019 0.000 0.644 72 A CB -0.271 18.732 19.000 0.005 0.000 0.863 72 A HN 0.229 nan 8.150 nan 0.000 0.454 73 D N -0.406 120.012 120.400 0.030 0.000 2.343 73 D HA 0.360 5.000 4.640 0.000 0.000 0.255 73 D C 0.940 177.271 176.300 0.051 0.000 1.187 73 D CA 0.230 54.246 54.000 0.027 0.000 0.875 73 D CB 0.969 41.781 40.800 0.020 0.000 1.136 73 D HN 0.144 nan 8.370 nan 0.000 0.469 74 S N 3.101 118.822 115.700 0.035 0.000 2.428 74 S HA -0.094 4.376 4.470 0.000 0.000 0.230 74 S C 1.779 176.402 174.600 0.039 0.000 1.014 74 S CA 0.540 58.772 58.200 0.054 0.000 0.957 74 S CB 0.021 63.184 63.200 -0.063 0.000 0.784 74 S HN 0.526 nan 8.310 nan 0.000 0.499 75 R N 0.758 121.267 120.500 0.015 0.000 2.120 75 R HA -0.034 4.306 4.340 0.000 0.000 0.234 75 R C 2.569 178.894 176.300 0.042 0.000 1.123 75 R CA 1.114 57.223 56.100 0.015 0.000 0.975 75 R CB -0.594 29.706 30.300 0.000 0.000 0.866 75 R HN 0.471 nan 8.270 nan 0.000 0.446 76 G N 1.120 109.957 108.800 0.061 0.000 2.404 76 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 76 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 76 G C 1.441 176.412 174.900 0.118 0.000 1.174 76 G CA 0.242 45.398 45.100 0.094 0.000 0.780 76 G HN 0.107 nan 8.290 nan 0.000 0.537 77 L N -0.212 121.085 121.223 0.124 0.000 2.046 77 L HA -0.050 4.290 4.340 0.000 0.000 0.208 77 L C 2.709 179.619 176.870 0.067 0.000 1.077 77 L CA 0.640 55.546 54.840 0.110 0.000 0.747 77 L CB -0.449 41.682 42.059 0.119 0.000 0.896 77 L HN 0.248 nan 8.230 nan 0.000 0.432 78 L N -0.002 121.262 121.223 0.069 0.000 2.012 78 L HA -0.213 4.127 4.340 0.000 0.000 0.210 78 L C 2.746 179.668 176.870 0.087 0.000 1.073 78 L CA 1.757 56.634 54.840 0.062 0.000 0.748 78 L CB -0.474 41.607 42.059 0.037 0.000 0.891 78 L HN 0.083 nan 8.230 nan 0.000 0.431 79 R N -0.651 119.898 120.500 0.082 0.000 2.081 79 R HA -0.195 4.145 4.340 0.000 0.000 0.235 79 R C 2.226 178.602 176.300 0.126 0.000 1.131 79 R CA 1.380 57.550 56.100 0.116 0.000 0.960 79 R CB -0.404 29.947 30.300 0.085 0.000 0.856 79 R HN 0.422 nan 8.270 nan 0.000 0.436 80 E N 1.158 121.396 120.200 0.062 0.000 2.058 80 E HA -0.167 4.183 4.350 0.000 0.000 0.194 80 E C 1.807 178.388 176.600 -0.033 0.000 0.997 80 E CA 1.746 58.135 56.400 -0.018 0.000 0.801 80 E CB -0.188 29.427 29.700 -0.141 0.000 0.746 80 E HN 0.309 nan 8.360 nan 0.000 0.450 81 A N -0.109 122.708 122.820 -0.005 0.000 1.902 81 A HA -0.143 4.177 4.320 0.000 0.000 0.217 81 A C 2.267 179.871 177.584 0.033 0.000 1.181 81 A CA 1.511 53.545 52.037 -0.004 0.000 0.623 81 A CB -1.034 17.976 19.000 0.017 0.000 0.818 81 A HN 0.498 nan 8.150 nan 0.000 0.443 82 F N 0.565 120.504 119.950 -0.018 0.000 2.146 82 F HA -0.153 4.374 4.527 0.000 0.000 0.298 82 F C 2.415 178.217 175.800 0.004 0.000 1.096 82 F CA 1.813 59.812 58.000 -0.001 0.000 1.275 82 F CB -0.169 38.833 39.000 0.004 0.000 1.008 82 F HN 0.101 nan 8.300 nan 0.000 0.480 83 R N 0.078 120.553 120.500 -0.042 0.000 2.083 83 R HA -0.221 4.119 4.340 0.000 0.000 0.237 83 R C 2.306 178.493 176.300 -0.187 0.000 1.137 83 R CA 2.054 58.077 56.100 -0.129 0.000 0.951 83 R CB -0.750 29.550 30.300 0.001 0.000 0.851 83 R HN 0.453 nan 8.270 nan 0.000 0.434 84 Q N 0.066 119.787 119.800 -0.132 0.000 2.135 84 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 84 Q C 2.172 178.103 176.000 -0.116 0.000 0.981 84 Q CA 1.374 57.111 55.803 -0.111 0.000 0.856 84 Q CB 0.068 28.748 28.738 -0.097 0.000 0.902 84 Q HN 0.186 nan 8.270 nan 0.000 0.425 85 V N 0.502 120.317 119.914 -0.166 0.000 2.358 85 V HA -0.280 3.840 4.120 0.000 0.000 0.246 85 V C 2.232 178.231 176.094 -0.159 0.000 1.047 85 V CA 1.900 64.128 62.300 -0.121 0.000 1.035 85 V CB -0.473 31.258 31.823 -0.153 0.000 0.658 85 V HN 0.412 nan 8.190 nan 0.000 0.452 86 Q N -0.302 119.250 119.800 -0.413 0.000 2.050 86 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 86 Q C 2.263 178.153 176.000 -0.182 0.000 0.980 86 Q CA 1.650 57.228 55.803 -0.376 0.000 0.840 86 Q CB -0.084 28.341 28.738 -0.521 0.000 0.898 86 Q HN 0.568 nan 8.270 nan 0.000 0.424 87 E N 0.434 120.546 120.200 -0.145 0.000 2.267 87 E HA -0.175 4.175 4.350 0.000 0.000 0.197 87 E C 1.196 177.750 176.600 -0.076 0.000 0.998 87 E CA 1.027 57.372 56.400 -0.091 0.000 0.830 87 E CB 0.044 29.701 29.700 -0.070 0.000 0.751 87 E HN 0.332 nan 8.360 nan 0.000 0.491 88 K N -0.664 119.700 120.400 -0.061 0.000 2.417 88 K HA 0.114 4.434 4.320 0.000 0.000 0.196 88 K C 0.683 177.167 176.600 -0.195 0.000 1.023 88 K CA 0.437 56.694 56.287 -0.050 0.000 1.122 88 K CB 0.687 33.238 32.500 0.085 0.000 0.850 88 K HN 0.161 nan 8.250 nan 0.000 0.521 89 G N 1.075 109.756 108.800 -0.199 0.000 2.149 89 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 89 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 89 G C -0.490 174.170 174.900 -0.399 0.000 1.018 89 G CA -0.165 44.765 45.100 -0.282 0.000 0.728 89 G HN 0.267 nan 8.290 nan 0.000 0.508 90 Y N -0.421 119.823 120.300 -0.094 0.000 2.496 90 Y HA 0.737 5.287 4.550 -0.000 0.000 0.331 90 Y C 0.558 176.418 175.900 -0.068 0.000 1.140 90 Y CA -0.625 57.433 58.100 -0.069 0.000 1.166 90 Y CB 1.827 40.246 38.460 -0.068 0.000 1.249 90 Y HN 0.158 nan 8.280 nan 0.000 0.479 91 K N 1.199 121.727 120.400 0.213 0.000 2.482 91 K HA 0.498 4.818 4.320 0.000 0.000 0.257 91 K C -1.763 174.975 176.600 0.230 0.000 0.969 91 K CA -0.929 55.486 56.287 0.215 0.000 0.842 91 K CB 1.499 34.093 32.500 0.157 0.000 1.359 91 K HN 0.534 nan 8.250 nan 0.000 0.441 92 I N 3.254 123.986 120.570 0.270 0.000 2.517 92 I HA 0.087 4.257 4.170 0.000 0.000 0.285 92 I C 1.190 177.372 176.117 0.108 0.000 1.106 92 I CA 0.610 62.016 61.300 0.176 0.000 1.402 92 I CB 1.066 39.151 38.000 0.141 0.000 1.399 92 I HN 0.896 nan 8.210 nan 0.000 0.535 93 G N 6.362 115.213 108.800 0.085 0.000 2.551 93 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 93 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 93 G C 0.413 175.340 174.900 0.045 0.000 1.250 93 G CA 0.375 45.512 45.100 0.062 0.000 0.825 93 G HN 0.659 nan 8.290 nan 0.000 0.549 94 N N -1.958 116.765 118.700 0.038 0.000 2.710 94 N HA 0.399 5.139 4.740 0.000 0.000 0.257 94 N C -2.271 173.254 175.510 0.024 0.000 1.327 94 N CA -0.457 52.609 53.050 0.027 0.000 0.861 94 N CB 2.144 40.644 38.487 0.022 0.000 1.532 94 N HN 0.092 nan 8.380 nan 0.000 0.499 95 V N 0.533 120.457 119.914 0.017 0.000 2.709 95 V HA 0.441 4.561 4.120 0.000 0.000 0.308 95 V C -1.334 174.767 176.094 0.011 0.000 1.062 95 V CA -0.455 61.853 62.300 0.014 0.000 0.901 95 V CB 1.831 33.660 31.823 0.010 0.000 1.003 95 V HN 0.852 nan 8.190 nan 0.000 0.425 96 D N 3.571 123.979 120.400 0.013 0.000 2.696 96 D HA 0.624 5.264 4.640 0.000 0.000 0.251 96 D C -1.376 174.932 176.300 0.013 0.000 1.188 96 D CA -0.160 53.849 54.000 0.014 0.000 0.876 96 D CB 1.741 42.553 40.800 0.020 0.000 1.334 96 D HN 0.237 nan 8.370 nan 0.000 0.540 97 I N 1.943 122.520 120.570 0.010 0.000 2.509 97 I HA 0.399 4.569 4.170 0.000 0.000 0.293 97 I C -0.185 175.941 176.117 0.015 0.000 1.020 97 I CA -0.363 60.942 61.300 0.008 0.000 1.088 97 I CB 2.384 40.383 38.000 -0.002 0.000 1.267 97 I HN 0.259 nan 8.210 nan 0.000 0.430 98 T N 6.722 121.290 114.554 0.023 0.000 2.833 98 T HA 0.589 4.939 4.350 0.000 0.000 0.297 98 T C -0.075 174.643 174.700 0.031 0.000 1.015 98 T CA -0.302 61.816 62.100 0.030 0.000 0.963 98 T CB 0.366 69.260 68.868 0.043 0.000 0.955 98 T HN 0.208 nan 8.240 nan 0.000 0.449 99 I N 3.911 124.494 120.570 0.021 0.000 2.371 99 I HA 0.378 4.548 4.170 0.000 0.000 0.290 99 I C -0.020 176.110 176.117 0.022 0.000 1.028 99 I CA -0.574 60.736 61.300 0.018 0.000 1.345 99 I CB 0.863 38.872 38.000 0.014 0.000 1.407 99 I HN 0.483 nan 8.210 nan 0.000 0.501 100 I N 6.710 127.292 120.570 0.020 0.000 2.359 100 I HA 0.631 4.801 4.170 0.000 0.000 0.284 100 I C -0.027 176.086 176.117 -0.007 0.000 1.018 100 I CA -0.160 61.143 61.300 0.005 0.000 1.173 100 I CB 1.089 39.092 38.000 0.005 0.000 1.326 100 I HN 0.662 nan 8.210 nan 0.000 0.462 101 A N 4.650 127.473 122.820 0.005 0.000 2.566 101 A HA 0.503 4.823 4.320 0.000 0.000 0.297 101 A C -0.775 176.831 177.584 0.036 0.000 1.059 101 A CA -0.597 51.458 52.037 0.030 0.000 0.691 101 A CB 1.707 20.750 19.000 0.070 0.000 1.282 101 A HN 0.504 nan 8.150 nan 0.000 0.401 102 Q N 0.829 120.660 119.800 0.052 0.000 3.254 102 Q HA 0.582 4.922 4.340 0.000 0.000 0.315 102 Q C -0.173 175.866 176.000 0.065 0.000 1.405 102 Q CA 0.780 56.612 55.803 0.049 0.000 0.966 102 Q CB -0.304 28.465 28.738 0.052 0.000 1.706 102 Q HN 1.124 nan 8.270 nan 0.000 0.525 103 A N 1.392 124.247 122.820 0.059 0.000 2.454 103 A HA 0.795 5.115 4.320 0.000 0.000 0.302 103 A C -2.069 175.541 177.584 0.045 0.000 1.079 103 A CA -0.988 51.084 52.037 0.058 0.000 0.731 103 A CB 1.085 20.129 19.000 0.073 0.000 1.299 103 A HN 0.495 nan 8.150 nan 0.000 0.413 104 P HA 0.336 nan 4.420 nan 0.000 0.198 104 P C 0.849 178.175 177.300 0.043 0.000 1.161 104 P CA 0.860 63.981 63.100 0.035 0.000 0.883 104 P CB -0.358 31.358 31.700 0.028 0.000 0.725 108 P HA -0.030 nan 4.420 nan 0.000 0.223 108 P C 0.411 177.559 177.300 -0.253 0.000 1.151 108 P CA 0.921 63.913 63.100 -0.182 0.000 0.787 108 P CB 0.020 31.555 31.700 -0.274 0.000 0.788 109 H N -1.761 117.307 119.070 -0.003 0.000 2.553 109 H HA 0.134 4.690 4.556 0.000 0.000 0.265 109 H C 1.832 177.156 175.328 -0.007 0.000 0.964 109 H CA 0.095 56.140 56.048 -0.005 0.000 1.156 109 H CB 0.100 29.859 29.762 -0.005 0.000 1.411 109 H HN 0.065 nan 8.280 nan 0.000 0.558 110 I N 1.504 122.123 120.570 0.082 0.000 2.087 110 I HA -0.299 3.871 4.170 0.000 0.000 0.240 110 I C 1.842 177.977 176.117 0.029 0.000 1.054 110 I CA 1.431 62.758 61.300 0.046 0.000 1.311 110 I CB -0.808 37.207 38.000 0.024 0.000 1.024 110 I HN 0.152 nan 8.210 nan 0.000 0.402 111 D N 0.911 121.320 120.400 0.015 0.000 2.182 111 D HA -0.044 4.596 4.640 0.000 0.000 0.201 111 D C 1.261 177.569 176.300 0.013 0.000 0.986 111 D CA 0.980 54.984 54.000 0.006 0.000 0.847 111 D CB -0.083 40.714 40.800 -0.005 0.000 0.942 111 D HN 0.356 nan 8.370 nan 0.000 0.467 115 A N 2.163 124.975 122.820 -0.013 0.000 1.865 115 A HA -0.169 4.151 4.320 0.000 0.000 0.217 115 A C 1.798 179.367 177.584 -0.026 0.000 1.191 115 A CA 1.705 53.731 52.037 -0.018 0.000 0.623 115 A CB -0.372 18.622 19.000 -0.011 0.000 0.826 115 A HN 0.192 nan 8.150 nan 0.000 0.444 116 K N -0.543 119.844 120.400 -0.022 0.000 2.063 116 K HA -0.108 4.212 4.320 0.000 0.000 0.208 116 K C 1.808 178.383 176.600 -0.042 0.000 1.048 116 K CA 1.678 57.948 56.287 -0.028 0.000 0.928 116 K CB -0.430 32.057 32.500 -0.023 0.000 0.713 116 K HN 0.566 nan 8.250 nan 0.000 0.442 117 I N 0.865 121.410 120.570 -0.040 0.000 2.361 117 I HA -0.247 3.923 4.170 0.000 0.000 0.251 117 I C 2.467 178.539 176.117 -0.075 0.000 1.133 117 I CA 0.822 62.091 61.300 -0.051 0.000 1.413 117 I CB -0.350 37.627 38.000 -0.038 0.000 1.073 117 I HN 0.149 nan 8.210 nan 0.000 0.424 118 A N 0.690 123.471 122.820 -0.065 0.000 1.898 118 A HA -0.195 4.125 4.320 0.000 0.000 0.216 118 A C 2.209 179.730 177.584 -0.105 0.000 1.181 118 A CA 1.492 53.482 52.037 -0.078 0.000 0.620 118 A CB -0.475 18.494 19.000 -0.052 0.000 0.819 118 A HN 0.415 nan 8.150 nan 0.000 0.442 119 E N 0.106 120.256 120.200 -0.084 0.000 2.012 119 E HA -0.203 4.147 4.350 0.000 0.000 0.197 119 E C 1.545 178.068 176.600 -0.129 0.000 1.007 119 E CA 1.278 57.627 56.400 -0.086 0.000 0.816 119 E CB -0.330 29.337 29.700 -0.055 0.000 0.762 119 E HN 0.510 nan 8.360 nan 0.000 0.451 120 D N 0.539 120.870 120.400 -0.116 0.000 2.190 120 D HA -0.149 4.491 4.640 0.000 0.000 0.200 120 D C 1.773 177.903 176.300 -0.283 0.000 0.992 120 D CA 0.996 54.917 54.000 -0.131 0.000 0.854 120 D CB -0.030 40.727 40.800 -0.072 0.000 0.936 120 D HN 0.188 nan 8.370 nan 0.000 0.462 121 L N -0.141 120.868 121.223 -0.356 0.000 2.607 121 L HA 0.094 4.434 4.340 0.000 0.000 0.228 121 L C 0.037 176.376 176.870 -0.885 0.000 1.123 121 L CA 0.015 54.454 54.840 -0.667 0.000 0.890 121 L CB -0.079 41.791 42.059 -0.315 0.000 1.103 121 L HN -0.081 nan 8.230 nan 0.000 0.468 122 Q N 0.276 119.762 119.800 -0.523 0.000 2.453 122 Q HA -0.220 4.120 4.340 0.000 0.000 0.330 122 Q C -0.266 175.613 176.000 -0.201 0.000 1.417 122 Q CA 0.587 56.194 55.803 -0.328 0.000 0.902 122 Q CB -2.093 26.450 28.738 -0.325 0.000 1.154 122 Q HN 0.700 nan 8.270 nan 0.000 0.395 123 C N -3.330 115.880 119.300 -0.149 0.000 3.340 123 C HA 0.714 5.174 4.460 0.000 0.000 0.333 123 C C -0.195 174.764 174.990 -0.052 0.000 1.464 123 C CA -1.087 57.888 59.018 -0.072 0.000 1.337 123 C CB 1.696 29.401 27.740 -0.059 0.000 1.740 123 C HN 0.487 nan 8.230 nan 0.000 0.450 124 D N -0.264 120.120 120.400 -0.027 0.000 2.302 124 D HA 0.274 4.914 4.640 0.000 0.000 0.248 124 D C 0.921 177.208 176.300 -0.022 0.000 1.094 124 D CA -0.385 53.602 54.000 -0.021 0.000 0.897 124 D CB 0.844 41.639 40.800 -0.009 0.000 1.200 124 D HN 0.610 nan 8.370 nan 0.000 0.429 125 I N 2.279 122.837 120.570 -0.020 0.000 3.010 125 I HA -0.119 4.051 4.170 0.000 0.000 0.271 125 I C 1.450 177.560 176.117 -0.011 0.000 1.293 125 I CA 0.895 62.184 61.300 -0.018 0.000 1.452 125 I CB 0.096 38.087 38.000 -0.015 0.000 1.082 125 I HN 0.501 nan 8.210 nan 0.000 0.484 126 E N 0.699 120.894 120.200 -0.008 0.000 2.478 126 E HA -0.109 4.241 4.350 0.000 0.000 0.194 126 E C 1.269 177.869 176.600 -0.000 0.000 1.045 126 E CA 0.439 56.837 56.400 -0.003 0.000 0.868 126 E CB 0.273 29.972 29.700 -0.001 0.000 0.885 126 E HN 0.650 nan 8.360 nan 0.000 0.505 127 Q N -0.246 119.552 119.800 -0.003 0.000 2.282 127 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 127 Q C -0.488 175.512 176.000 -0.000 0.000 0.878 127 Q CA -0.096 55.709 55.803 0.002 0.000 0.944 127 Q CB 1.637 30.378 28.738 0.004 0.000 1.100 127 Q HN -0.067 nan 8.270 nan 0.000 0.509 128 V N 1.334 121.245 119.914 -0.005 0.000 2.483 128 V HA 0.332 4.452 4.120 0.000 0.000 0.297 128 V C -0.901 175.191 176.094 -0.002 0.000 1.027 128 V CA -0.979 61.318 62.300 -0.006 0.000 0.855 128 V CB 1.742 33.556 31.823 -0.015 0.000 0.995 128 V HN 0.123 nan 8.190 nan 0.000 0.424 129 N N 3.175 121.876 118.700 0.001 0.000 2.284 129 N HA 0.736 5.476 4.740 0.000 0.000 0.300 129 N C -1.489 174.023 175.510 0.004 0.000 1.047 129 N CA -0.328 52.724 53.050 0.004 0.000 0.821 129 N CB 2.135 40.626 38.487 0.007 0.000 1.337 129 N HN 0.390 nan 8.380 nan 0.000 0.482 130 V N 3.314 123.231 119.914 0.005 0.000 2.577 130 V HA 0.478 4.598 4.120 0.000 0.000 0.303 130 V C -0.642 175.459 176.094 0.010 0.000 1.042 130 V CA -0.766 61.538 62.300 0.007 0.000 0.872 130 V CB 1.522 33.348 31.823 0.005 0.000 0.998 130 V HN 0.773 nan 8.190 nan 0.000 0.423 131 K N 3.621 124.029 120.400 0.013 0.000 2.385 131 K HA 0.981 5.301 4.320 0.000 0.000 0.248 131 K C -0.946 175.664 176.600 0.017 0.000 0.955 131 K CA -0.801 55.495 56.287 0.014 0.000 0.816 131 K CB 2.915 35.423 32.500 0.015 0.000 1.250 131 K HN 0.697 nan 8.250 nan 0.000 0.434 132 A N 1.056 123.886 122.820 0.018 0.000 2.371 132 A HA 0.705 5.025 4.320 0.000 0.000 0.311 132 A C -0.935 176.659 177.584 0.017 0.000 1.068 132 A CA -0.599 51.450 52.037 0.020 0.000 0.744 132 A CB 2.106 21.121 19.000 0.025 0.000 1.239 132 A HN 0.786 nan 8.150 nan 0.000 0.435 133 T N -0.290 114.273 114.554 0.015 0.000 2.762 133 T HA 0.793 5.143 4.350 0.000 0.000 0.301 133 T C -0.391 174.312 174.700 0.004 0.000 1.299 133 T CA 0.376 62.482 62.100 0.010 0.000 1.005 133 T CB 1.647 70.520 68.868 0.008 0.000 1.377 133 T HN 1.722 nan 8.240 nan 0.000 0.504 134 T N -1.433 113.119 114.554 -0.002 0.000 2.907 134 T HA 0.562 4.912 4.350 0.000 0.000 0.290 134 T C 0.781 175.466 174.700 -0.025 0.000 1.066 134 T CA 0.125 62.217 62.100 -0.012 0.000 1.012 134 T CB 1.285 70.150 68.868 -0.004 0.000 1.184 134 T HN 0.761 nan 8.240 nan 0.000 0.522 135 T N -1.769 112.759 114.554 -0.044 0.000 3.186 135 T HA 0.295 4.645 4.350 0.000 0.000 0.257 135 T C 0.121 174.800 174.700 -0.036 0.000 1.029 135 T CA -0.297 61.771 62.100 -0.054 0.000 0.916 135 T CB -0.931 67.879 68.868 -0.098 0.000 1.041 135 T HN 0.889 nan 8.240 nan 0.000 0.562 136 E N 2.317 122.504 120.200 -0.022 0.000 2.230 136 E HA -0.216 4.134 4.350 0.000 0.000 0.206 136 E C -0.059 176.535 176.600 -0.011 0.000 1.309 136 E CA 0.193 56.585 56.400 -0.012 0.000 0.697 136 E CB -1.179 28.515 29.700 -0.010 0.000 1.146 136 E HN 0.516 nan 8.360 nan 0.000 0.363 137 K N -2.305 118.089 120.400 -0.009 0.000 3.349 137 K HA -0.232 4.088 4.320 0.000 0.000 0.310 137 K C 0.232 176.828 176.600 -0.008 0.000 1.267 137 K CA 1.342 57.628 56.287 -0.002 0.000 0.920 137 K CB -1.300 31.204 32.500 0.006 0.000 1.240 137 K HN 0.431 nan 8.250 nan 0.000 0.453 138 L N 0.309 121.517 121.223 -0.025 0.000 2.352 138 L HA 0.566 4.906 4.340 0.000 0.000 0.269 138 L C 1.319 178.154 176.870 -0.058 0.000 1.034 138 L CA 0.311 55.134 54.840 -0.028 0.000 0.806 138 L CB 1.499 43.541 42.059 -0.028 0.000 1.244 138 L HN 0.363 nan 8.230 nan 0.000 0.447 139 G N 1.101 109.881 108.800 -0.034 0.000 2.752 139 G HA2 -0.346 3.614 3.960 0.000 0.000 0.234 139 G HA3 -0.346 3.614 3.960 0.000 0.000 0.234 139 G C 0.065 174.954 174.900 -0.018 0.000 1.367 139 G CA 0.444 45.517 45.100 -0.045 0.000 0.879 139 G HN 0.841 nan 8.290 nan 0.000 0.563 140 F N -0.616 119.337 119.950 0.005 0.000 2.234 140 F HA 0.067 4.594 4.527 0.000 0.000 0.299 140 F C 2.688 178.480 175.800 -0.014 0.000 1.087 140 F CA 2.168 60.162 58.000 -0.009 0.000 1.340 140 F CB -1.260 37.722 39.000 -0.030 0.000 1.031 140 F HN 0.780 nan 8.300 nan 0.000 0.500 141 T N -2.272 111.982 114.554 -0.500 0.000 2.904 141 T HA 0.116 4.466 4.350 0.000 0.000 0.267 141 T C 2.228 176.883 174.700 -0.076 0.000 1.059 141 T CA 0.816 62.773 62.100 -0.239 0.000 1.137 141 T CB -1.252 67.409 68.868 -0.346 0.000 0.879 141 T HN 0.384 nan 8.240 nan 0.000 0.467 142 G N 1.594 110.335 108.800 -0.099 0.000 2.422 142 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 142 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 142 G C 1.769 176.684 174.900 0.024 0.000 1.146 142 G CA 0.012 45.095 45.100 -0.029 0.000 0.769 142 G HN 0.512 nan 8.290 nan 0.000 0.547 143 R N 0.163 120.691 120.500 0.048 0.000 2.319 143 R HA 0.129 4.469 4.340 0.000 0.000 0.204 143 R C 0.450 176.819 176.300 0.115 0.000 0.954 143 R CA 0.154 56.300 56.100 0.076 0.000 1.066 143 R CB -0.023 30.327 30.300 0.084 0.000 0.991 143 R HN 0.417 nan 8.270 nan 0.000 0.486 144 Q N -0.283 119.599 119.800 0.137 0.000 2.475 144 Q HA -0.235 4.105 4.340 0.000 0.000 0.280 144 Q C -0.202 175.994 176.000 0.327 0.000 1.234 144 Q CA 0.865 56.812 55.803 0.239 0.000 0.873 144 Q CB -1.320 27.540 28.738 0.203 0.000 1.256 144 Q HN 0.553 nan 8.270 nan 0.000 0.475 145 E N -0.517 119.815 120.200 0.220 0.000 2.447 145 E HA 0.215 4.565 4.350 0.000 0.000 0.195 145 E C 1.017 177.564 176.600 -0.088 0.000 1.028 145 E CA 0.612 57.112 56.400 0.167 0.000 0.876 145 E CB 0.670 30.445 29.700 0.125 0.000 0.885 145 E HN 0.523 nan 8.360 nan 0.000 0.500 146 G N 1.047 109.681 108.800 -0.276 0.000 2.340 146 G HA2 0.413 4.373 3.960 0.000 0.000 0.299 146 G HA3 0.413 4.373 3.960 0.000 0.000 0.299 146 G C -1.616 173.043 174.900 -0.401 0.000 1.291 146 G CA -0.777 43.791 45.100 -0.888 0.000 0.841 146 G HN 0.103 nan 8.290 nan 0.000 0.500 147 I N -2.982 117.416 120.570 -0.287 0.000 3.074 147 I HA 0.972 5.142 4.170 0.000 0.000 0.310 147 I C -0.202 175.934 176.117 0.031 0.000 1.153 147 I CA -1.367 59.908 61.300 -0.041 0.000 0.993 147 I CB 2.047 40.065 38.000 0.029 0.000 1.237 147 I HN 1.300 nan 8.210 nan 0.000 0.443 148 A N 1.921 124.751 122.820 0.017 0.000 2.569 148 A HA 0.874 5.194 4.320 0.000 0.000 0.290 148 A C -1.570 175.996 177.584 -0.030 0.000 1.136 148 A CA -0.587 51.439 52.037 -0.018 0.000 0.710 148 A CB 1.711 20.759 19.000 0.081 0.000 1.303 148 A HN 1.051 nan 8.150 nan 0.000 0.413 149 C N 0.036 119.282 119.300 -0.090 0.000 2.891 149 C HA 0.774 5.234 4.460 0.000 0.000 0.342 149 C C -1.106 173.907 174.990 0.038 0.000 1.126 149 C CA -0.186 58.818 59.018 -0.022 0.000 1.322 149 C CB 1.104 28.814 27.740 -0.051 0.000 1.763 149 C HN 1.077 nan 8.230 nan 0.000 0.491 150 E N 2.322 122.589 120.200 0.112 0.000 2.195 150 E HA 0.854 5.204 4.350 0.000 0.000 0.271 150 E C -0.707 175.910 176.600 0.028 0.000 0.923 150 E CA -0.148 56.340 56.400 0.148 0.000 0.790 150 E CB 1.873 31.690 29.700 0.195 0.000 1.155 150 E HN 1.115 nan 8.360 nan 0.000 0.402 151 A N 2.366 125.149 122.820 -0.061 0.000 2.549 151 A HA 0.685 5.005 4.320 0.000 0.000 0.297 151 A C -1.343 176.205 177.584 -0.060 0.000 1.061 151 A CA -0.425 51.581 52.037 -0.051 0.000 0.690 151 A CB 1.276 20.244 19.000 -0.053 0.000 1.287 151 A HN 0.754 nan 8.150 nan 0.000 0.402 152 V N -1.623 118.295 119.914 0.006 0.000 2.876 152 V HA 1.014 5.134 4.120 0.000 0.000 0.312 152 V C -0.161 175.947 176.094 0.024 0.000 1.085 152 V CA -0.302 62.022 62.300 0.039 0.000 0.945 152 V CB 1.175 33.042 31.823 0.073 0.000 1.017 152 V HN 2.273 nan 8.190 nan 0.000 0.428 153 A N 3.792 126.626 122.820 0.023 0.000 2.449 153 A HA 0.903 5.223 4.320 0.000 0.000 0.302 153 A C -1.514 176.075 177.584 0.009 0.000 1.048 153 A CA -0.658 51.389 52.037 0.015 0.000 0.708 153 A CB 1.874 20.881 19.000 0.010 0.000 1.274 153 A HN 1.557 nan 8.150 nan 0.000 0.410 154 L N 2.424 123.655 121.223 0.014 0.000 2.325 154 L HA 0.674 5.014 4.340 0.000 0.000 0.281 154 L C -1.175 175.705 176.870 0.017 0.000 1.004 154 L CA -0.350 54.496 54.840 0.011 0.000 0.823 154 L CB 1.043 43.116 42.059 0.023 0.000 1.236 154 L HN 0.646 nan 8.230 nan 0.000 0.415 155 L N 6.073 127.288 121.223 -0.013 0.000 2.325 155 L HA 0.564 4.904 4.340 0.000 0.000 0.278 155 L C -0.623 176.320 176.870 0.121 0.000 1.023 155 L CA -0.630 54.217 54.840 0.012 0.000 0.811 155 L CB 1.827 43.758 42.059 -0.213 0.000 1.249 155 L HN 0.547 nan 8.230 nan 0.000 0.431 156 I N 2.823 123.516 120.570 0.205 0.000 2.418 156 I HA 0.351 4.521 4.170 0.000 0.000 0.287 156 I C 0.105 176.354 176.117 0.220 0.000 1.008 156 I CA -0.663 60.754 61.300 0.195 0.000 1.104 156 I CB 1.964 40.031 38.000 0.112 0.000 1.264 156 I HN 0.582 nan 8.210 nan 0.000 0.438 157 R N 4.528 125.121 120.500 0.154 0.000 2.458 157 R HA 0.024 4.364 4.340 0.000 0.000 0.303 157 R C 0.247 176.511 176.300 -0.059 0.000 1.013 157 R CA -0.137 55.907 56.100 -0.093 0.000 1.026 157 R CB 0.538 30.738 30.300 -0.165 0.000 0.948 157 R HN 0.526 nan 8.270 nan 0.000 0.417 158 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 158 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 158 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481