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 1sos_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 T N -0.622 113.964 114.554 0.054 0.000 3.014 2 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 2 T C 0.659 175.420 174.700 0.100 0.000 1.078 2 T CA 1.060 63.204 62.100 0.073 0.000 1.135 2 T CB -0.103 68.806 68.868 0.069 0.000 0.895 2 T HN 0.563 nan 8.240 nan 0.000 0.480 3 K N 0.717 121.173 120.400 0.093 0.000 2.464 3 K HA 0.778 5.098 4.320 -0.000 0.000 0.253 3 K C -1.175 175.485 176.600 0.101 0.000 0.933 3 K CA -0.715 55.642 56.287 0.117 0.000 0.801 3 K CB 2.811 35.377 32.500 0.110 0.000 1.271 3 K HN 0.227 nan 8.250 nan 0.000 0.430 4 A N 1.240 124.151 122.820 0.152 0.000 2.530 4 A HA 0.891 5.211 4.320 -0.000 0.000 0.288 4 A C -1.506 176.211 177.584 0.222 0.000 1.172 4 A CA -0.771 51.355 52.037 0.149 0.000 0.733 4 A CB 2.110 21.159 19.000 0.080 0.000 1.320 4 A HN 0.404 nan 8.150 nan 0.000 0.419 5 V N -1.340 118.691 119.914 0.195 0.000 3.167 5 V HA 0.779 4.899 4.120 -0.000 0.000 0.293 5 V C -1.329 174.841 176.094 0.126 0.000 1.379 5 V CA 0.327 62.691 62.300 0.107 0.000 1.019 5 V CB 2.019 33.837 31.823 -0.009 0.000 1.115 5 V HN 2.304 nan 8.190 nan 0.000 0.442 6 A N 4.287 127.163 122.820 0.093 0.000 2.459 6 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 6 A C -1.494 176.095 177.584 0.009 0.000 1.039 6 A CA -0.448 51.630 52.037 0.069 0.000 0.698 6 A CB 2.011 21.094 19.000 0.138 0.000 1.261 6 A HN 1.155 nan 8.150 nan 0.000 0.405 7 V N 3.342 123.253 119.914 -0.005 0.000 2.364 7 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 7 V C -0.485 175.599 176.094 -0.017 0.000 1.036 7 V CA -0.366 61.923 62.300 -0.018 0.000 0.880 7 V CB 0.926 32.738 31.823 -0.019 0.000 0.991 7 V HN 0.724 nan 8.190 nan 0.000 0.460 8 L N 6.072 127.284 121.223 -0.018 0.000 2.305 8 L HA 0.538 4.877 4.340 -0.000 0.000 0.281 8 L C 0.086 176.939 176.870 -0.028 0.000 1.085 8 L CA 0.510 55.336 54.840 -0.024 0.000 0.813 8 L CB 0.905 42.956 42.059 -0.014 0.000 1.157 8 L HN 0.580 nan 8.230 nan 0.000 0.436 9 K N 1.180 121.561 120.400 -0.032 0.000 2.502 9 K HA 0.810 5.130 4.320 -0.000 0.000 0.257 9 K C -0.665 175.914 176.600 -0.035 0.000 0.938 9 K CA -0.618 55.651 56.287 -0.029 0.000 0.819 9 K CB 2.383 34.869 32.500 -0.024 0.000 1.333 9 K HN 0.720 nan 8.250 nan 0.000 0.434 10 G N 0.560 109.342 108.800 -0.031 0.000 2.870 10 G HA2 0.259 4.219 3.960 -0.000 0.000 0.299 10 G HA3 0.259 4.219 3.960 -0.000 0.000 0.299 10 G C -1.456 173.431 174.900 -0.022 0.000 1.324 10 G CA -0.526 44.555 45.100 -0.031 0.000 0.808 10 G HN 0.543 nan 8.290 nan 0.000 0.535 11 D N 0.991 121.380 120.400 -0.019 0.000 2.639 11 D HA 0.524 5.164 4.640 -0.000 0.000 0.233 11 D C 0.681 176.975 176.300 -0.010 0.000 1.161 11 D CA 0.731 54.724 54.000 -0.012 0.000 1.003 11 D CB 0.613 41.408 40.800 -0.008 0.000 1.034 11 D HN 0.915 nan 8.370 nan 0.000 0.514 12 G N 1.453 110.246 108.800 -0.011 0.000 2.351 12 G HA2 0.046 4.006 3.960 -0.000 0.000 0.279 12 G HA3 0.046 4.006 3.960 -0.000 0.000 0.279 12 G C -2.131 172.760 174.900 -0.013 0.000 1.297 12 G CA -0.732 44.362 45.100 -0.009 0.000 0.886 12 G HN 0.019 nan 8.290 nan 0.000 0.493 13 P HA 0.177 nan 4.420 nan 0.000 0.221 13 P C 0.762 178.048 177.300 -0.024 0.000 1.150 13 P CA 0.414 63.504 63.100 -0.016 0.000 0.800 13 P CB 0.083 31.776 31.700 -0.012 0.000 0.787 14 V N 2.096 121.990 119.914 -0.032 0.000 2.479 14 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 14 V C 0.321 176.392 176.094 -0.038 0.000 1.031 14 V CA 0.319 62.592 62.300 -0.045 0.000 1.038 14 V CB -0.218 31.568 31.823 -0.062 0.000 0.981 14 V HN 0.274 nan 8.190 nan 0.000 0.478 15 Q N 3.838 123.616 119.800 -0.036 0.000 2.522 15 Q HA 0.879 5.219 4.340 -0.000 0.000 0.285 15 Q C -0.567 175.417 176.000 -0.028 0.000 0.982 15 Q CA -0.785 55.001 55.803 -0.029 0.000 0.805 15 Q CB 2.468 31.191 28.738 -0.024 0.000 1.457 15 Q HN 0.850 nan 8.270 nan 0.000 0.394 16 G N 0.256 109.041 108.800 -0.025 0.000 2.466 16 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 16 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 16 G C -1.869 173.011 174.900 -0.033 0.000 1.460 16 G CA -0.853 44.231 45.100 -0.027 0.000 0.791 16 G HN 0.565 nan 8.290 nan 0.000 0.505 17 I N 0.942 121.480 120.570 -0.053 0.000 2.466 17 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 17 I C -0.767 175.267 176.117 -0.138 0.000 1.026 17 I CA -0.876 60.376 61.300 -0.080 0.000 1.078 17 I CB 1.926 39.876 38.000 -0.084 0.000 1.249 17 I HN 0.176 nan 8.210 nan 0.000 0.429 18 I N 5.716 126.184 120.570 -0.170 0.000 2.509 18 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 18 I C -0.544 175.262 176.117 -0.517 0.000 1.020 18 I CA -0.649 60.466 61.300 -0.309 0.000 1.088 18 I CB 1.935 39.846 38.000 -0.147 0.000 1.267 18 I HN 0.556 nan 8.210 nan 0.000 0.430 19 N N 5.532 123.711 118.700 -0.869 0.000 2.314 19 N HA 0.600 5.340 4.740 -0.000 0.000 0.304 19 N C -1.449 173.388 175.510 -1.122 0.000 1.073 19 N CA -0.372 52.089 53.050 -0.982 0.000 0.822 19 N CB 2.569 40.127 38.487 -1.549 0.000 1.280 19 N HN 0.222 nan 8.380 nan 0.000 0.489 20 F N 0.310 120.114 119.950 -0.244 0.000 2.507 20 F HA 0.363 4.890 4.527 0.000 0.000 0.325 20 F C 0.428 176.274 175.800 0.076 0.000 1.116 20 F CA -0.742 57.245 58.000 -0.021 0.000 0.930 20 F CB 2.061 41.065 39.000 0.007 0.000 1.146 20 F HN 0.315 nan 8.300 nan 0.000 0.447 21 E N 2.602 123.021 120.200 0.364 0.000 2.246 21 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 21 E C -1.676 175.067 176.600 0.237 0.000 0.880 21 E CA -0.708 55.886 56.400 0.322 0.000 0.762 21 E CB 1.888 31.871 29.700 0.472 0.000 1.180 21 E HN 0.736 nan 8.360 nan 0.000 0.416 22 Q N 4.221 124.123 119.800 0.170 0.000 2.309 22 Q HA 0.224 4.564 4.340 -0.000 0.000 0.270 22 Q C 0.035 176.091 176.000 0.094 0.000 1.023 22 Q CA -0.325 55.553 55.803 0.125 0.000 0.758 22 Q CB 1.499 30.302 28.738 0.109 0.000 1.247 22 Q HN 0.558 nan 8.270 nan 0.000 0.455 23 K N 2.027 122.474 120.400 0.078 0.000 2.228 23 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 23 K C -0.052 176.575 176.600 0.046 0.000 1.051 23 K CA 0.954 57.276 56.287 0.059 0.000 0.960 23 K CB 0.575 33.103 32.500 0.048 0.000 0.743 23 K HN 0.625 nan 8.250 nan 0.000 0.458 24 E N -0.831 119.396 120.200 0.044 0.000 2.390 24 E HA 0.059 4.409 4.350 -0.000 0.000 0.277 24 E C -0.088 176.534 176.600 0.036 0.000 0.939 24 E CA -0.349 56.071 56.400 0.034 0.000 0.769 24 E CB 1.492 31.208 29.700 0.026 0.000 1.251 24 E HN 0.024 nan 8.360 nan 0.000 0.450 25 S N 1.388 117.105 115.700 0.029 0.000 2.493 25 S HA -0.184 4.286 4.470 -0.000 0.000 0.243 25 S C 0.957 175.571 174.600 0.023 0.000 0.991 25 S CA 1.350 59.566 58.200 0.027 0.000 0.957 25 S CB -0.653 62.557 63.200 0.017 0.000 0.756 25 S HN 0.658 nan 8.310 nan 0.000 0.521 26 N N 1.419 120.132 118.700 0.021 0.000 2.254 26 N HA 0.157 4.897 4.740 -0.000 0.000 0.190 26 N C 0.807 176.334 175.510 0.028 0.000 1.107 26 N CA 0.379 53.440 53.050 0.017 0.000 0.869 26 N CB -0.362 38.131 38.487 0.010 0.000 0.983 26 N HN 0.399 nan 8.380 nan 0.000 0.487 27 G N 2.277 111.099 108.800 0.037 0.000 2.599 27 G HA2 0.316 4.276 3.960 -0.000 0.000 0.264 27 G HA3 0.316 4.276 3.960 -0.000 0.000 0.264 27 G C -2.389 172.546 174.900 0.060 0.000 1.200 27 G CA -0.868 44.259 45.100 0.045 0.000 0.896 27 G HN 0.059 nan 8.290 nan 0.000 0.536 28 P HA 0.195 nan 4.420 nan 0.000 0.272 28 P C -0.213 177.150 177.300 0.104 0.000 1.223 28 P CA -0.009 63.139 63.100 0.080 0.000 0.784 28 P CB 1.501 33.241 31.700 0.066 0.000 0.923 29 V N 1.150 121.146 119.914 0.138 0.000 2.581 29 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 29 V C -0.430 175.789 176.094 0.208 0.000 1.041 29 V CA -0.886 61.525 62.300 0.185 0.000 0.907 29 V CB 1.540 33.495 31.823 0.219 0.000 0.994 29 V HN 0.385 nan 8.190 nan 0.000 0.442 30 K N 4.343 124.885 120.400 0.237 0.000 2.183 30 K HA 0.651 4.971 4.320 -0.000 0.000 0.274 30 K C -0.864 175.918 176.600 0.305 0.000 1.009 30 K CA -0.578 55.857 56.287 0.246 0.000 0.888 30 K CB 2.060 34.695 32.500 0.224 0.000 1.078 30 K HN 0.809 nan 8.250 nan 0.000 0.459 31 V N 3.757 123.802 119.914 0.219 0.000 2.407 31 V HA 0.659 4.779 4.120 -0.000 0.000 0.291 31 V C -1.639 174.523 176.094 0.114 0.000 1.018 31 V CA -0.453 61.850 62.300 0.005 0.000 0.842 31 V CB 0.157 31.969 31.823 -0.019 0.000 0.996 31 V HN 0.878 nan 8.190 nan 0.000 0.426 32 W N 5.106 126.303 121.300 -0.172 0.000 2.950 32 W HA 1.028 5.688 4.660 -0.000 0.000 0.340 32 W C -0.214 176.232 176.519 -0.123 0.000 1.139 32 W CA -0.244 57.029 57.345 -0.120 0.000 1.188 32 W CB 1.492 30.904 29.460 -0.081 0.000 1.426 32 W HN 1.127 nan 8.180 nan 0.000 0.531 33 G N 0.479 109.259 108.800 -0.033 0.000 2.344 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.282 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.282 33 G C -1.718 173.156 174.900 -0.042 0.000 1.281 33 G CA -0.861 44.164 45.100 -0.125 0.000 0.877 33 G HN 0.692 nan 8.290 nan 0.000 0.494 34 S N -0.527 115.143 115.700 -0.050 0.000 2.538 34 S HA 0.752 5.222 4.470 -0.000 0.000 0.288 34 S C -0.546 174.031 174.600 -0.038 0.000 1.108 34 S CA -0.412 57.768 58.200 -0.034 0.000 0.971 34 S CB 1.258 64.446 63.200 -0.019 0.000 1.041 34 S HN 0.583 nan 8.310 nan 0.000 0.483 35 I N 2.651 123.195 120.570 -0.042 0.000 2.530 35 I HA 0.528 4.698 4.170 -0.000 0.000 0.297 35 I C -0.266 175.822 176.117 -0.048 0.000 1.011 35 I CA -0.657 60.619 61.300 -0.040 0.000 1.107 35 I CB 1.900 39.876 38.000 -0.039 0.000 1.285 35 I HN 0.312 nan 8.210 nan 0.000 0.436 36 K N 2.486 122.858 120.400 -0.046 0.000 2.385 36 K HA 0.628 4.948 4.320 -0.000 0.000 0.248 36 K C 0.301 176.873 176.600 -0.046 0.000 0.955 36 K CA -0.510 55.754 56.287 -0.039 0.000 0.816 36 K CB 2.056 34.540 32.500 -0.027 0.000 1.250 36 K HN 0.867 nan 8.250 nan 0.000 0.434 37 G N 0.837 109.615 108.800 -0.037 0.000 2.143 37 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 37 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 37 G C -0.208 174.662 174.900 -0.049 0.000 0.981 37 G CA -0.243 44.837 45.100 -0.033 0.000 0.665 37 G HN 0.208 nan 8.290 nan 0.000 0.528 38 L N 1.418 122.595 121.223 -0.076 0.000 2.456 38 L HA 0.629 4.969 4.340 -0.000 0.000 0.257 38 L C 1.582 178.458 176.870 0.011 0.000 1.162 38 L CA 0.126 54.885 54.840 -0.135 0.000 0.808 38 L CB 0.546 42.432 42.059 -0.289 0.000 1.136 38 L HN 0.454 nan 8.230 nan 0.000 0.466 39 T N -1.733 112.900 114.554 0.132 0.000 2.910 39 T HA 0.228 4.578 4.350 -0.000 0.000 0.293 39 T C 0.247 175.086 174.700 0.232 0.000 1.015 39 T CA -0.780 61.423 62.100 0.171 0.000 1.094 39 T CB 0.721 69.695 68.868 0.176 0.000 0.968 39 T HN 0.559 nan 8.240 nan 0.000 0.521 40 E N 0.873 121.144 120.200 0.119 0.000 2.508 40 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 40 E C 0.850 177.490 176.600 0.066 0.000 1.010 40 E CA 1.195 57.646 56.400 0.085 0.000 0.955 40 E CB -0.448 29.279 29.700 0.044 0.000 0.946 40 E HN 1.197 nan 8.360 nan 0.000 0.454 41 G N 1.767 110.593 108.800 0.044 0.000 2.549 41 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.404 41 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.404 41 G C -1.313 173.572 174.900 -0.024 0.000 1.292 41 G CA -0.527 44.564 45.100 -0.015 0.000 0.935 41 G HN 0.514 nan 8.290 nan 0.000 0.512 42 L N 1.936 123.101 121.223 -0.095 0.000 2.367 42 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 42 L C 0.407 177.159 176.870 -0.197 0.000 1.129 42 L CA 0.101 54.893 54.840 -0.080 0.000 0.839 42 L CB 0.416 42.445 42.059 -0.050 0.000 1.133 42 L HN 0.612 nan 8.230 nan 0.000 0.453 43 H N 2.761 121.856 119.070 0.041 0.000 2.782 43 H HA 0.343 4.899 4.556 -0.000 0.000 0.347 43 H C 0.084 175.476 175.328 0.107 0.000 1.038 43 H CA -0.640 55.456 56.048 0.081 0.000 1.255 43 H CB 1.737 31.545 29.762 0.077 0.000 1.623 43 H HN 0.739 nan 8.280 nan 0.000 0.525 44 G N 1.825 110.770 108.800 0.241 0.000 2.491 44 G HA2 0.211 4.171 3.960 -0.000 0.000 0.238 44 G HA3 0.211 4.171 3.960 -0.000 0.000 0.238 44 G C -0.964 174.011 174.900 0.125 0.000 1.277 44 G CA 0.078 45.262 45.100 0.139 0.000 0.851 44 G HN 0.416 nan 8.290 nan 0.000 0.573 45 F N 2.298 122.016 119.950 -0.387 0.000 2.617 45 F HA 0.551 5.078 4.527 0.000 0.000 0.325 45 F C -0.502 175.082 175.800 -0.360 0.000 1.179 45 F CA -0.803 57.056 58.000 -0.235 0.000 0.965 45 F CB 1.264 40.229 39.000 -0.058 0.000 1.232 45 F HN 0.657 nan 8.300 nan 0.000 0.461 46 H N 2.728 121.818 119.070 0.033 0.000 3.008 46 H HA 0.672 5.228 4.556 0.000 0.000 0.354 46 H C -1.464 173.883 175.328 0.031 0.000 1.252 46 H CA -1.358 54.687 56.048 -0.005 0.000 1.117 46 H CB 2.133 31.827 29.762 -0.114 0.000 1.857 46 H HN 0.307 nan 8.280 nan 0.000 0.547 47 V N 2.260 122.279 119.914 0.174 0.000 2.394 47 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 47 V C -0.121 176.122 176.094 0.248 0.000 1.031 47 V CA -0.381 62.006 62.300 0.145 0.000 0.881 47 V CB 0.745 32.602 31.823 0.056 0.000 0.982 47 V HN 0.702 nan 8.190 nan 0.000 0.451 48 H N 2.502 121.613 119.070 0.067 0.000 2.525 48 H HA 0.267 4.823 4.556 -0.000 0.000 0.340 48 H C 0.712 175.977 175.328 -0.104 0.000 1.168 48 H CA -0.489 55.605 56.048 0.078 0.000 1.247 48 H CB 2.391 32.217 29.762 0.106 0.000 1.568 48 H HN 0.747 nan 8.280 nan 0.000 0.536 49 E N 1.745 121.835 120.200 -0.183 0.000 2.038 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 49 E C -0.400 175.765 176.600 -0.725 0.000 1.000 49 E CA 1.258 57.315 56.400 -0.570 0.000 0.803 49 E CB 0.224 29.320 29.700 -1.006 0.000 0.750 49 E HN 0.244 nan 8.360 nan 0.000 0.448 50 F N -0.935 119.016 119.950 0.002 0.000 2.425 50 F HA 0.430 4.957 4.527 -0.000 0.000 0.331 50 F C 1.007 176.783 175.800 -0.039 0.000 1.085 50 F CA -0.703 57.278 58.000 -0.032 0.000 1.028 50 F CB 1.558 40.552 39.000 -0.011 0.000 1.177 50 F HN -0.128 nan 8.300 nan 0.000 0.487 51 G N 0.980 109.850 108.800 0.117 0.000 3.943 51 G HA2 0.134 4.094 3.960 -0.000 0.000 0.275 51 G HA3 0.134 4.094 3.960 -0.000 0.000 0.275 51 G C -0.927 174.006 174.900 0.055 0.000 1.234 51 G CA -0.133 44.990 45.100 0.039 0.000 1.522 51 G HN 0.516 nan 8.290 nan 0.000 0.636 52 D N 0.259 120.712 120.400 0.089 0.000 2.471 52 D HA 0.150 4.790 4.640 -0.000 0.000 0.245 52 D C -0.135 176.184 176.300 0.033 0.000 1.116 52 D CA -0.528 53.503 54.000 0.052 0.000 0.853 52 D CB 0.631 41.463 40.800 0.052 0.000 1.123 52 D HN 0.184 nan 8.370 nan 0.000 0.540 53 N N 2.192 120.898 118.700 0.009 0.000 2.538 53 N HA 0.023 4.763 4.740 -0.000 0.000 0.291 53 N C 1.186 176.692 175.510 -0.006 0.000 1.323 53 N CA -0.044 53.005 53.050 -0.001 0.000 0.934 53 N CB 0.788 39.270 38.487 -0.010 0.000 1.255 53 N HN 0.413 nan 8.380 nan 0.000 0.509 54 T N -2.920 111.629 114.554 -0.008 0.000 2.942 54 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 54 T C 1.373 176.066 174.700 -0.012 0.000 1.062 54 T CA 0.386 62.478 62.100 -0.013 0.000 1.139 54 T CB 0.129 68.986 68.868 -0.020 0.000 0.883 54 T HN 0.108 nan 8.240 nan 0.000 0.468 55 A N 0.685 123.500 122.820 -0.009 0.000 2.827 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.300 55 A C 1.276 178.857 177.584 -0.006 0.000 1.237 55 A CA 0.036 52.069 52.037 -0.007 0.000 0.964 55 A CB -0.965 18.032 19.000 -0.006 0.000 1.143 55 A HN 1.115 nan 8.150 nan 0.000 0.554 56 G N -0.782 108.013 108.800 -0.009 0.000 2.528 56 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.262 56 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.262 56 G C 1.023 175.911 174.900 -0.019 0.000 1.200 56 G CA 0.042 45.133 45.100 -0.015 0.000 0.951 56 G HN 0.782 nan 8.290 nan 0.000 0.566 57 c N 1.151 119.732 118.600 -0.033 0.000 2.481 57 c HA 0.154 4.724 4.570 -0.000 0.000 0.275 57 c C 3.124 177.198 174.090 -0.026 0.000 1.419 57 c CA 2.038 58.333 56.329 -0.056 0.000 1.773 57 c CB -1.654 40.797 42.510 -0.097 0.000 1.862 57 c HN 0.923 nan 8.230 nan 0.000 0.530 58 T N 0.868 115.422 114.554 0.001 0.000 2.867 58 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 58 T C 1.732 176.465 174.700 0.054 0.000 1.057 58 T CA 1.616 63.734 62.100 0.029 0.000 1.136 58 T CB -0.545 68.338 68.868 0.024 0.000 0.874 58 T HN 0.675 nan 8.240 nan 0.000 0.466 59 S N 1.877 117.603 115.700 0.042 0.000 2.595 59 S HA 0.276 4.746 4.470 -0.000 0.000 0.235 59 S C 2.168 176.858 174.600 0.150 0.000 0.974 59 S CA 0.351 58.585 58.200 0.057 0.000 0.942 59 S CB -0.544 62.666 63.200 0.015 0.000 0.766 59 S HN 0.602 nan 8.310 nan 0.000 0.536 60 A N 1.471 124.393 122.820 0.169 0.000 2.119 60 A HA 0.485 4.805 4.320 -0.000 0.000 0.217 60 A C 1.582 179.412 177.584 0.411 0.000 1.153 60 A CA 0.744 52.932 52.037 0.253 0.000 0.692 60 A CB -1.209 17.857 19.000 0.110 0.000 0.799 60 A HN 1.422 nan 8.150 nan 0.000 0.458 61 G N -0.994 108.045 108.800 0.399 0.000 2.632 61 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.224 61 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.224 61 G C -2.670 172.378 174.900 0.245 0.000 1.341 61 G CA -0.222 45.116 45.100 0.397 0.000 0.880 61 G HN 0.520 nan 8.290 nan 0.000 0.566 62 P HA 0.335 nan 4.420 nan 0.000 0.284 62 P C -0.160 176.933 177.300 -0.346 0.000 1.292 62 P CA -0.476 62.520 63.100 -0.174 0.000 0.800 62 P CB 0.432 32.035 31.700 -0.161 0.000 1.188 63 H N -0.992 117.771 119.070 -0.512 0.000 2.972 63 H HA 0.000 4.556 4.556 0.000 0.000 0.343 63 H C 0.189 175.320 175.328 -0.328 0.000 1.054 63 H CA -0.564 55.174 56.048 -0.516 0.000 1.412 63 H CB -0.127 29.391 29.762 -0.407 0.000 1.385 63 H HN 0.279 nan 8.280 nan 0.000 0.600 64 F N 3.253 123.085 119.950 -0.197 0.000 2.578 64 F HA 0.012 4.539 4.527 -0.000 0.000 0.381 64 F C 0.139 175.809 175.800 -0.218 0.000 1.069 64 F CA -0.496 57.370 58.000 -0.223 0.000 1.231 64 F CB 0.016 38.912 39.000 -0.174 0.000 1.086 64 F HN 0.508 nan 8.300 nan 0.000 0.564 65 N N 7.893 126.310 118.700 -0.472 0.000 2.697 65 N HA 0.280 5.020 4.740 -0.000 0.000 0.253 65 N C -2.140 173.116 175.510 -0.423 0.000 1.604 65 N CA -1.372 51.383 53.050 -0.493 0.000 0.772 65 N CB 0.572 38.820 38.487 -0.398 0.000 1.267 65 N HN 0.255 nan 8.380 nan 0.000 0.510 66 P HA -0.055 nan 4.420 nan 0.000 0.222 66 P C 0.837 178.045 177.300 -0.153 0.000 1.147 66 P CA 0.791 63.719 63.100 -0.286 0.000 0.790 66 P CB 0.579 32.105 31.700 -0.290 0.000 0.780 67 L N -0.949 120.164 121.223 -0.183 0.000 2.653 67 L HA 0.167 4.507 4.340 -0.000 0.000 0.231 67 L C 0.510 177.346 176.870 -0.057 0.000 1.153 67 L CA -0.109 54.680 54.840 -0.085 0.000 0.933 67 L CB -0.648 41.363 42.059 -0.079 0.000 1.175 67 L HN -0.160 nan 8.230 nan 0.000 0.473 68 S N 0.507 116.167 115.700 -0.066 0.000 3.486 68 S HA -0.202 4.268 4.470 -0.000 0.000 0.371 68 S C 0.667 175.271 174.600 0.007 0.000 1.001 68 S CA 0.622 58.805 58.200 -0.029 0.000 1.164 68 S CB -1.037 62.152 63.200 -0.018 0.000 0.911 68 S HN 0.410 nan 8.310 nan 0.000 0.472 69 R N 1.279 121.798 120.500 0.031 0.000 2.541 69 R HA 0.602 4.942 4.340 -0.000 0.000 0.263 69 R C 0.619 176.993 176.300 0.123 0.000 1.112 69 R CA -0.272 55.856 56.100 0.048 0.000 1.170 69 R CB 0.491 30.800 30.300 0.015 0.000 1.167 69 R HN 0.284 nan 8.270 nan 0.000 0.582 70 K N -0.192 120.220 120.400 0.020 0.000 2.109 70 K HA 0.161 4.481 4.320 -0.000 0.000 0.243 70 K C -0.593 175.790 176.600 -0.362 0.000 1.006 70 K CA -0.690 55.577 56.287 -0.034 0.000 0.917 70 K CB 0.668 33.148 32.500 -0.034 0.000 1.081 70 K HN 0.504 nan 8.250 nan 0.000 0.468 71 H N -0.600 118.087 119.070 -0.638 0.000 2.848 71 H HA 0.224 4.780 4.556 -0.000 0.000 0.341 71 H C 0.057 175.171 175.328 -0.356 0.000 1.060 71 H CA 1.170 56.744 56.048 -0.790 0.000 1.444 71 H CB 0.510 30.026 29.762 -0.410 0.000 1.446 71 H HN 0.661 nan 8.280 nan 0.000 0.583 72 G N 1.846 110.212 108.800 -0.723 0.000 2.947 72 G HA2 0.523 4.483 3.960 -0.000 0.000 0.293 72 G HA3 0.523 4.483 3.960 -0.000 0.000 0.293 72 G C -0.489 174.122 174.900 -0.481 0.000 1.243 72 G CA -0.438 44.395 45.100 -0.445 0.000 0.802 72 G HN 0.868 nan 8.290 nan 0.000 0.560 73 G N -0.853 107.811 108.800 -0.226 0.000 2.441 73 G HA2 0.592 4.552 3.960 -0.000 0.000 0.334 73 G HA3 0.592 4.552 3.960 -0.000 0.000 0.334 73 G C -1.234 173.616 174.900 -0.083 0.000 1.161 73 G CA -1.144 43.882 45.100 -0.123 0.000 0.935 73 G HN 0.285 nan 8.290 nan 0.000 0.488 74 P HA -0.108 nan 4.420 nan 0.000 0.218 74 P C 0.893 178.189 177.300 -0.006 0.000 1.146 74 P CA 1.203 64.302 63.100 -0.002 0.000 0.813 74 P CB 0.304 32.028 31.700 0.041 0.000 0.778 75 K N -0.918 119.474 120.400 -0.012 0.000 2.404 75 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 75 K C 0.503 177.090 176.600 -0.022 0.000 1.023 75 K CA 0.007 56.288 56.287 -0.009 0.000 1.094 75 K CB 0.101 32.599 32.500 -0.005 0.000 0.841 75 K HN 0.169 nan 8.250 nan 0.000 0.523 76 D N 1.083 121.458 120.400 -0.042 0.000 2.253 76 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 76 D C 0.637 176.908 176.300 -0.048 0.000 1.049 76 D CA -0.036 53.933 54.000 -0.051 0.000 0.929 76 D CB 1.505 42.257 40.800 -0.080 0.000 1.176 76 D HN 0.026 nan 8.370 nan 0.000 0.437 77 E N 0.318 120.495 120.200 -0.039 0.000 2.076 77 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 77 E C 0.131 176.703 176.600 -0.046 0.000 0.979 77 E CA 0.642 57.023 56.400 -0.032 0.000 0.807 77 E CB 0.273 29.960 29.700 -0.022 0.000 0.761 77 E HN 0.249 nan 8.360 nan 0.000 0.454 78 E N 1.363 121.529 120.200 -0.057 0.000 1.861 78 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 78 E C -0.853 175.674 176.600 -0.122 0.000 1.137 78 E CA -0.134 56.223 56.400 -0.071 0.000 0.944 78 E CB -0.143 29.523 29.700 -0.057 0.000 1.092 78 E HN 0.092 nan 8.360 nan 0.000 0.420 79 R N 1.103 121.526 120.500 -0.129 0.000 2.795 79 R HA 0.554 4.894 4.340 -0.000 0.000 0.268 79 R C -0.885 175.340 176.300 -0.125 0.000 1.041 79 R CA -0.864 55.115 56.100 -0.202 0.000 0.927 79 R CB 0.762 30.958 30.300 -0.173 0.000 1.235 79 R HN 0.268 nan 8.270 nan 0.000 0.463 80 H N -0.769 118.220 119.070 -0.136 0.000 2.496 80 H HA 0.266 4.822 4.556 -0.000 0.000 0.342 80 H C 0.647 175.855 175.328 -0.201 0.000 1.170 80 H CA -1.069 54.887 56.048 -0.153 0.000 1.274 80 H CB 1.963 31.676 29.762 -0.082 0.000 1.538 80 H HN 0.235 nan 8.280 nan 0.000 0.542 81 V N 1.766 121.555 119.914 -0.207 0.000 2.490 81 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 81 V C 2.151 178.199 176.094 -0.077 0.000 1.061 81 V CA 2.310 64.453 62.300 -0.262 0.000 1.064 81 V CB -0.598 30.828 31.823 -0.661 0.000 0.670 81 V HN 1.062 nan 8.190 nan 0.000 0.461 82 G N -0.554 108.229 108.800 -0.028 0.000 3.124 82 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 82 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 82 G C 0.006 174.920 174.900 0.024 0.000 1.181 82 G CA -0.176 44.957 45.100 0.055 0.000 0.803 82 G HN 0.435 nan 8.290 nan 0.000 0.529 83 D N 0.960 121.361 120.400 0.002 0.000 2.422 83 D HA 0.194 4.834 4.640 -0.000 0.000 0.227 83 D C 1.144 177.504 176.300 0.100 0.000 1.190 83 D CA -0.101 53.905 54.000 0.011 0.000 0.905 83 D CB 1.377 42.074 40.800 -0.171 0.000 1.034 83 D HN 0.119 nan 8.370 nan 0.000 0.507 84 L N 1.229 122.584 121.223 0.219 0.000 2.628 84 L HA 0.223 4.563 4.340 -0.000 0.000 0.229 84 L C 1.528 178.545 176.870 0.245 0.000 1.137 84 L CA -0.130 54.856 54.840 0.243 0.000 0.909 84 L CB -0.226 42.042 42.059 0.348 0.000 1.137 84 L HN 0.554 nan 8.230 nan 0.000 0.470 85 G N 0.757 109.691 108.800 0.223 0.000 2.520 85 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 85 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 85 G C -0.251 174.750 174.900 0.169 0.000 1.161 85 G CA -0.464 44.736 45.100 0.166 0.000 0.946 85 G HN 0.245 nan 8.290 nan 0.000 0.565 86 N N 0.168 118.931 118.700 0.104 0.000 2.443 86 N HA 0.679 5.419 4.740 -0.000 0.000 0.293 86 N C -0.058 175.440 175.510 -0.020 0.000 1.159 86 N CA 0.359 53.450 53.050 0.068 0.000 0.904 86 N CB 1.951 40.468 38.487 0.049 0.000 1.214 86 N HN 1.388 nan 8.380 nan 0.000 0.513 87 V N -1.918 117.961 119.914 -0.059 0.000 2.823 87 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 87 V C -0.007 176.068 176.094 -0.032 0.000 1.072 87 V CA -0.674 61.532 62.300 -0.157 0.000 0.937 87 V CB 1.576 33.162 31.823 -0.395 0.000 1.013 87 V HN 0.505 nan 8.190 nan 0.000 0.430 88 T N 3.326 117.861 114.554 -0.032 0.000 2.799 88 T HA 0.751 5.101 4.350 -0.000 0.000 0.286 88 T C 0.133 174.847 174.700 0.024 0.000 0.973 88 T CA 0.203 62.313 62.100 0.016 0.000 1.035 88 T CB 1.359 70.226 68.868 -0.001 0.000 0.932 88 T HN 1.368 nan 8.240 nan 0.000 0.469 89 A N 3.413 126.279 122.820 0.078 0.000 2.276 89 A HA 0.602 4.922 4.320 -0.000 0.000 0.316 89 A C 0.381 177.991 177.584 0.042 0.000 1.229 89 A CA -0.961 51.109 52.037 0.056 0.000 0.851 89 A CB 0.348 19.402 19.000 0.091 0.000 1.165 89 A HN 0.891 nan 8.150 nan 0.000 0.513 90 D N 2.242 122.654 120.400 0.019 0.000 2.314 90 D HA 0.073 4.713 4.640 -0.000 0.000 0.252 90 D C 0.614 176.925 176.300 0.019 0.000 1.295 90 D CA -0.013 53.996 54.000 0.015 0.000 0.995 90 D CB 0.371 41.175 40.800 0.005 0.000 1.125 90 D HN 0.231 nan 8.370 nan 0.000 0.537 91 K N -0.893 119.515 120.400 0.014 0.000 2.217 91 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 91 K C 0.966 177.574 176.600 0.013 0.000 1.051 91 K CA 1.024 57.320 56.287 0.014 0.000 0.952 91 K CB -0.086 32.420 32.500 0.010 0.000 0.736 91 K HN 0.364 nan 8.250 nan 0.000 0.453 92 D N -0.351 120.055 120.400 0.009 0.000 2.336 92 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 92 D C 0.639 176.943 176.300 0.006 0.000 1.061 92 D CA 0.733 54.737 54.000 0.006 0.000 0.875 92 D CB 0.333 41.135 40.800 0.003 0.000 0.904 92 D HN 0.323 nan 8.370 nan 0.000 0.525 93 G N 0.652 109.458 108.800 0.011 0.000 2.147 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 93 G C 0.201 175.096 174.900 -0.009 0.000 1.005 93 G CA 0.061 45.166 45.100 0.008 0.000 0.713 93 G HN 0.292 nan 8.290 nan 0.000 0.515 94 V N 0.449 120.359 119.914 -0.007 0.000 2.398 94 V HA 0.770 4.890 4.120 -0.000 0.000 0.286 94 V C 0.610 176.692 176.094 -0.021 0.000 1.026 94 V CA -0.249 62.041 62.300 -0.017 0.000 0.868 94 V CB 1.728 33.544 31.823 -0.011 0.000 0.982 94 V HN 1.113 nan 8.190 nan 0.000 0.443 95 A N 3.534 126.330 122.820 -0.039 0.000 2.280 95 A HA 0.481 4.801 4.320 -0.000 0.000 0.320 95 A C -0.139 177.411 177.584 -0.057 0.000 1.366 95 A CA -0.558 51.446 52.037 -0.055 0.000 0.938 95 A CB -0.054 18.890 19.000 -0.093 0.000 1.157 95 A HN 0.784 nan 8.150 nan 0.000 0.536 96 D N 3.203 123.578 120.400 -0.040 0.000 2.453 96 D HA 0.200 4.840 4.640 -0.000 0.000 0.223 96 D C 0.162 176.439 176.300 -0.040 0.000 1.183 96 D CA 0.238 54.225 54.000 -0.023 0.000 0.933 96 D CB 1.089 41.887 40.800 -0.004 0.000 1.038 96 D HN 0.229 nan 8.370 nan 0.000 0.513 97 V N 1.686 121.559 119.914 -0.068 0.000 2.740 97 V HA 0.140 4.260 4.120 -0.000 0.000 0.303 97 V C 0.803 176.887 176.094 -0.016 0.000 1.054 97 V CA 0.434 62.661 62.300 -0.122 0.000 1.106 97 V CB 1.315 33.007 31.823 -0.219 0.000 0.957 97 V HN 0.446 nan 8.190 nan 0.000 0.486 98 S N 5.087 120.772 115.700 -0.026 0.000 2.536 98 S HA 0.624 5.094 4.470 -0.000 0.000 0.246 98 S C -1.063 173.549 174.600 0.019 0.000 1.077 98 S CA -0.440 57.781 58.200 0.035 0.000 1.091 98 S CB 0.210 63.422 63.200 0.018 0.000 1.148 98 S HN 0.539 nan 8.310 nan 0.000 0.447 99 I N 2.740 123.345 120.570 0.059 0.000 2.828 99 I HA 0.558 4.728 4.170 -0.000 0.000 0.302 99 I C -0.476 175.708 176.117 0.111 0.000 1.101 99 I CA -0.622 60.725 61.300 0.078 0.000 1.031 99 I CB 2.386 40.454 38.000 0.114 0.000 1.231 99 I HN 0.506 nan 8.210 nan 0.000 0.427 100 E N 3.407 123.666 120.200 0.099 0.000 2.263 100 E HA 0.434 4.784 4.350 -0.000 0.000 0.268 100 E C -1.991 174.672 176.600 0.105 0.000 0.884 100 E CA -0.532 55.931 56.400 0.104 0.000 0.766 100 E CB 2.303 32.046 29.700 0.071 0.000 1.196 100 E HN 0.576 nan 8.360 nan 0.000 0.416 101 D N 1.269 121.743 120.400 0.124 0.000 2.819 101 D HA 0.321 4.961 4.640 -0.000 0.000 0.232 101 D C -0.704 175.660 176.300 0.106 0.000 1.160 101 D CA -0.438 53.631 54.000 0.114 0.000 0.858 101 D CB 1.886 42.772 40.800 0.143 0.000 1.610 101 D HN 0.213 nan 8.370 nan 0.000 0.481 102 S N 1.231 116.982 115.700 0.084 0.000 2.578 102 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 102 S C 1.158 175.810 174.600 0.088 0.000 0.994 102 S CA -0.329 57.919 58.200 0.080 0.000 0.956 102 S CB 0.724 63.959 63.200 0.059 0.000 0.870 102 S HN 0.360 nan 8.310 nan 0.000 0.494 103 V N 2.234 122.205 119.914 0.094 0.000 2.581 103 V HA 0.207 4.327 4.120 -0.000 0.000 0.240 103 V C 1.046 177.236 176.094 0.160 0.000 1.054 103 V CA 0.421 62.790 62.300 0.115 0.000 1.076 103 V CB -0.242 31.612 31.823 0.052 0.000 0.748 103 V HN 0.581 nan 8.190 nan 0.000 0.474 104 I N -0.772 119.873 120.570 0.125 0.000 3.060 104 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 104 I C 0.176 176.382 176.117 0.149 0.000 1.190 104 I CA 0.550 61.935 61.300 0.141 0.000 1.363 104 I CB 0.695 38.769 38.000 0.122 0.000 1.396 104 I HN 0.157 nan 8.210 nan 0.000 0.607 105 S N 2.824 118.607 115.700 0.139 0.000 2.625 105 S HA 0.539 5.008 4.470 -0.000 0.000 0.271 105 S C -0.061 174.569 174.600 0.050 0.000 1.161 105 S CA -0.923 57.339 58.200 0.103 0.000 0.820 105 S CB 1.576 64.844 63.200 0.112 0.000 1.137 105 S HN 0.715 nan 8.310 nan 0.000 0.470 106 L N 2.007 123.252 121.223 0.035 0.000 2.640 106 L HA 0.337 4.677 4.340 -0.000 0.000 0.230 106 L C 0.185 177.060 176.870 0.008 0.000 1.123 106 L CA -0.031 54.808 54.840 -0.002 0.000 0.900 106 L CB 0.138 42.206 42.059 0.015 0.000 1.146 106 L HN 0.648 nan 8.230 nan 0.000 0.484 107 S N -1.279 114.436 115.700 0.026 0.000 2.569 107 S HA 0.858 5.328 4.470 -0.000 0.000 0.280 107 S C 0.066 174.683 174.600 0.028 0.000 1.111 107 S CA -0.203 58.009 58.200 0.020 0.000 0.887 107 S CB 2.625 65.835 63.200 0.016 0.000 1.095 107 S HN 0.304 nan 8.310 nan 0.000 0.476 108 G N 1.661 110.475 108.800 0.022 0.000 2.542 108 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 108 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 108 G C -0.107 174.829 174.900 0.061 0.000 1.286 108 G CA 0.332 45.445 45.100 0.022 0.000 0.904 108 G HN 0.678 nan 8.290 nan 0.000 0.577 109 D N 0.019 120.453 120.400 0.057 0.000 2.178 109 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 109 D C 1.586 178.115 176.300 0.381 0.000 0.980 109 D CA 1.550 55.646 54.000 0.159 0.000 0.842 109 D CB -0.197 40.668 40.800 0.107 0.000 0.948 109 D HN 0.636 nan 8.370 nan 0.000 0.472 110 H N -0.473 118.684 119.070 0.145 0.000 2.524 110 H HA 0.212 4.768 4.556 -0.000 0.000 0.299 110 H C 0.258 175.737 175.328 0.252 0.000 1.074 110 H CA -0.528 55.661 56.048 0.236 0.000 1.115 110 H CB 0.500 30.321 29.762 0.099 0.000 1.522 110 H HN -0.128 nan 8.280 nan 0.000 0.543 111 S N 1.675 117.519 115.700 0.240 0.000 2.533 111 S HA 0.032 4.502 4.470 -0.000 0.000 0.282 111 S C 1.424 175.984 174.600 -0.067 0.000 1.304 111 S CA -0.618 57.621 58.200 0.064 0.000 1.063 111 S CB 0.133 63.334 63.200 0.001 0.000 0.881 111 S HN 0.546 nan 8.310 nan 0.000 0.493 112 I N 3.364 123.867 120.570 -0.111 0.000 3.793 112 I HA 0.328 4.498 4.170 -0.000 0.000 0.315 112 I C -0.134 175.806 176.117 -0.296 0.000 1.275 112 I CA -0.477 60.667 61.300 -0.261 0.000 1.214 112 I CB -0.099 37.757 38.000 -0.240 0.000 1.018 112 I HN 0.375 nan 8.210 nan 0.000 0.439 113 I N 3.591 124.028 120.570 -0.222 0.000 2.618 113 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 113 I C 1.520 177.535 176.117 -0.171 0.000 1.146 113 I CA 1.037 62.228 61.300 -0.182 0.000 1.425 113 I CB -0.219 37.712 38.000 -0.115 0.000 1.383 113 I HN 0.591 nan 8.210 nan 0.000 0.562 114 G N 6.025 114.739 108.800 -0.144 0.000 2.159 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 114 G C 0.542 175.364 174.900 -0.130 0.000 0.977 114 G CA -0.128 44.905 45.100 -0.112 0.000 0.652 114 G HN 0.600 nan 8.290 nan 0.000 0.531 115 R N -0.770 119.619 120.500 -0.186 0.000 2.944 115 R HA 0.727 5.066 4.340 -0.000 0.000 0.233 115 R C -0.537 175.689 176.300 -0.123 0.000 1.346 115 R CA -0.418 55.568 56.100 -0.190 0.000 1.082 115 R CB 0.768 30.864 30.300 -0.339 0.000 1.434 115 R HN 0.103 nan 8.270 nan 0.000 0.510 116 T N 1.621 116.131 114.554 -0.074 0.000 2.779 116 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 116 T C -0.902 173.769 174.700 -0.048 0.000 0.987 116 T CA -0.583 61.488 62.100 -0.047 0.000 0.966 116 T CB 1.066 69.921 68.868 -0.022 0.000 0.933 116 T HN 0.127 nan 8.240 nan 0.000 0.442 117 L N 5.213 126.391 121.223 -0.075 0.000 2.326 117 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 117 L C -0.817 175.954 176.870 -0.165 0.000 1.092 117 L CA -0.015 54.749 54.840 -0.127 0.000 0.810 117 L CB 0.817 42.808 42.059 -0.112 0.000 1.153 117 L HN 0.419 nan 8.230 nan 0.000 0.439 118 V N 5.368 125.157 119.914 -0.208 0.000 2.656 118 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 118 V C -0.775 175.177 176.094 -0.237 0.000 1.051 118 V CA -0.784 61.346 62.300 -0.283 0.000 0.893 118 V CB 2.045 33.565 31.823 -0.506 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.426 119 V N 4.329 124.127 119.914 -0.194 0.000 2.540 119 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 119 V C -0.589 175.428 176.094 -0.127 0.000 1.035 119 V CA -0.271 62.019 62.300 -0.017 0.000 0.873 119 V CB 1.559 33.434 31.823 0.087 0.000 0.992 119 V HN 0.920 nan 8.190 nan 0.000 0.428 120 H N 3.545 122.688 119.070 0.121 0.000 2.496 120 H HA 0.321 4.877 4.556 -0.000 0.000 0.342 120 H C 0.705 176.193 175.328 0.266 0.000 1.170 120 H CA 0.112 56.260 56.048 0.166 0.000 1.274 120 H CB 2.095 31.970 29.762 0.188 0.000 1.538 120 H HN 0.849 nan 8.280 nan 0.000 0.542 121 E N 1.543 121.956 120.200 0.356 0.000 2.038 121 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 121 E C -0.327 176.424 176.600 0.251 0.000 1.000 121 E CA 1.346 57.922 56.400 0.293 0.000 0.803 121 E CB 0.368 30.182 29.700 0.191 0.000 0.750 121 E HN 0.484 nan 8.360 nan 0.000 0.448 122 K N -0.911 119.588 120.400 0.164 0.000 2.346 122 K HA 0.584 4.904 4.320 -0.000 0.000 0.238 122 K C -0.780 175.839 176.600 0.032 0.000 1.039 122 K CA -0.643 55.655 56.287 0.017 0.000 0.861 122 K CB 1.419 33.934 32.500 0.024 0.000 1.278 122 K HN 0.026 nan 8.250 nan 0.000 0.460 123 A N 1.087 123.888 122.820 -0.032 0.000 2.483 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.238 123 A C -0.276 177.346 177.584 0.064 0.000 1.070 123 A CA 0.153 52.196 52.037 0.010 0.000 0.770 123 A CB -0.047 18.944 19.000 -0.014 0.000 1.008 123 A HN 0.686 nan 8.150 nan 0.000 0.497 124 D N 0.929 121.395 120.400 0.109 0.000 2.264 124 D HA 0.181 4.821 4.640 -0.000 0.000 0.250 124 D C 0.181 176.558 176.300 0.128 0.000 1.113 124 D CA -0.238 53.865 54.000 0.172 0.000 0.871 124 D CB 1.108 42.081 40.800 0.289 0.000 1.167 124 D HN 0.519 nan 8.370 nan 0.000 0.447 125 D N 3.509 123.978 120.400 0.114 0.000 2.349 125 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 125 D C 1.199 177.547 176.300 0.079 0.000 1.029 125 D CA -0.099 53.947 54.000 0.077 0.000 0.879 125 D CB -0.456 40.376 40.800 0.053 0.000 0.906 125 D HN 0.535 nan 8.370 nan 0.000 0.528 126 L N -1.284 120.010 121.223 0.119 0.000 4.291 126 L HA -0.220 4.120 4.340 -0.000 0.000 0.413 126 L C 1.343 178.226 176.870 0.021 0.000 1.162 126 L CA 0.175 55.040 54.840 0.042 0.000 0.961 126 L CB -2.021 40.043 42.059 0.009 0.000 2.095 126 L HN 0.437 nan 8.230 nan 0.000 0.838 127 G N -0.497 108.382 108.800 0.132 0.000 2.176 127 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.253 127 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.253 127 G C 0.527 175.449 174.900 0.038 0.000 0.979 127 G CA 0.569 45.729 45.100 0.100 0.000 0.641 127 G HN 0.455 nan 8.290 nan 0.000 0.530 128 K N 0.325 120.744 120.400 0.031 0.000 2.500 128 K HA 0.366 4.686 4.320 -0.000 0.000 0.206 128 K C 1.981 178.591 176.600 0.016 0.000 1.034 128 K CA 0.427 56.724 56.287 0.016 0.000 1.179 128 K CB 0.242 32.749 32.500 0.010 0.000 0.884 128 K HN 0.301 nan 8.250 nan 0.000 0.493 129 G N -0.300 108.512 108.800 0.020 0.000 3.020 129 G HA2 0.132 4.092 3.960 -0.000 0.000 0.217 129 G HA3 0.132 4.092 3.960 -0.000 0.000 0.217 129 G C 0.726 175.630 174.900 0.008 0.000 1.144 129 G CA 0.164 45.272 45.100 0.014 0.000 0.760 129 G HN 0.322 nan 8.290 nan 0.000 0.548 130 G N 0.564 109.368 108.800 0.007 0.000 2.248 130 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.263 130 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.263 130 G C -0.180 174.720 174.900 0.001 0.000 1.082 130 G CA 0.335 45.437 45.100 0.003 0.000 0.863 130 G HN 1.376 nan 8.290 nan 0.000 0.495 131 N N -2.054 116.646 118.700 -0.000 0.000 3.127 131 N HA 0.230 4.970 4.740 -0.000 0.000 0.239 131 N C 0.366 175.872 175.510 -0.006 0.000 1.407 131 N CA -0.312 52.736 53.050 -0.003 0.000 0.891 131 N CB 0.376 38.861 38.487 -0.003 0.000 1.447 131 N HN 0.027 nan 8.380 nan 0.000 0.507 132 E N -0.345 119.850 120.200 -0.008 0.000 2.110 132 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 132 E C 0.569 177.156 176.600 -0.022 0.000 0.988 132 E CA 1.278 57.671 56.400 -0.011 0.000 0.804 132 E CB 0.178 29.872 29.700 -0.010 0.000 0.745 132 E HN 0.610 nan 8.360 nan 0.000 0.458 133 E N 0.210 120.393 120.200 -0.027 0.000 2.110 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 133 E C 1.945 178.504 176.600 -0.068 0.000 0.988 133 E CA 1.088 57.460 56.400 -0.047 0.000 0.804 133 E CB -0.367 29.311 29.700 -0.036 0.000 0.745 133 E HN 0.027 nan 8.360 nan 0.000 0.458 134 S N -1.059 114.618 115.700 -0.038 0.000 2.374 134 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 134 S C 1.917 176.509 174.600 -0.014 0.000 1.037 134 S CA 2.115 60.303 58.200 -0.019 0.000 1.024 134 S CB -0.563 62.644 63.200 0.010 0.000 0.861 134 S HN 0.632 nan 8.310 nan 0.000 0.456 135 T N -1.982 112.565 114.554 -0.012 0.000 3.100 135 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 135 T C 1.457 176.160 174.700 0.005 0.000 1.118 135 T CA 0.147 62.255 62.100 0.013 0.000 1.058 135 T CB 0.087 68.959 68.868 0.007 0.000 0.953 135 T HN 0.265 nan 8.240 nan 0.000 0.515 136 K N 0.993 121.352 120.400 -0.068 0.000 2.161 136 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 136 K C 2.362 178.830 176.600 -0.221 0.000 1.035 136 K CA 1.479 57.725 56.287 -0.068 0.000 0.970 136 K CB 0.175 32.626 32.500 -0.083 0.000 0.866 136 K HN 0.482 nan 8.250 nan 0.000 0.461 137 T N -3.982 110.334 114.554 -0.396 0.000 2.959 137 T HA 0.209 4.559 4.350 -0.000 0.000 0.254 137 T C 1.183 175.459 174.700 -0.706 0.000 1.003 137 T CA 0.577 62.364 62.100 -0.521 0.000 0.950 137 T CB 1.032 69.733 68.868 -0.277 0.000 1.090 137 T HN 0.336 nan 8.240 nan 0.000 0.503 138 G N 2.461 110.875 108.800 -0.643 0.000 2.136 138 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 138 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 138 G C 0.391 175.262 174.900 -0.048 0.000 0.989 138 G CA 0.080 45.065 45.100 -0.193 0.000 0.682 138 G HN 0.598 nan 8.290 nan 0.000 0.522 139 N N -2.070 116.583 118.700 -0.079 0.000 2.714 139 N HA -0.265 4.475 4.740 -0.000 0.000 0.250 139 N C 1.418 176.926 175.510 -0.003 0.000 1.117 139 N CA 1.582 54.616 53.050 -0.027 0.000 0.719 139 N CB -1.331 37.154 38.487 -0.003 0.000 1.081 139 N HN 1.627 nan 8.380 nan 0.000 0.557 140 A N -0.065 122.740 122.820 -0.024 0.000 2.235 140 A HA 0.439 4.759 4.320 -0.000 0.000 0.208 140 A C 1.551 179.170 177.584 0.058 0.000 1.172 140 A CA 1.502 53.531 52.037 -0.013 0.000 0.786 140 A CB -0.305 18.610 19.000 -0.140 0.000 0.804 140 A HN 1.133 nan 8.150 nan 0.000 0.479 141 G N -0.502 108.344 108.800 0.077 0.000 2.645 141 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 141 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 141 G C 0.240 175.293 174.900 0.255 0.000 1.322 141 G CA -0.208 44.974 45.100 0.137 0.000 0.898 141 G HN 1.247 nan 8.290 nan 0.000 0.573 142 S N -0.207 115.618 115.700 0.207 0.000 2.596 142 S HA 0.507 4.977 4.470 -0.000 0.000 0.260 142 S C 0.540 175.254 174.600 0.190 0.000 1.336 142 S CA 0.049 58.361 58.200 0.186 0.000 0.993 142 S CB 0.756 64.018 63.200 0.103 0.000 0.923 142 S HN 0.743 nan 8.310 nan 0.000 0.567 143 R N 0.833 121.356 120.500 0.038 0.000 2.233 143 R HA 0.319 4.659 4.340 -0.000 0.000 0.334 143 R C 0.482 176.728 176.300 -0.090 0.000 1.037 143 R CA -0.278 55.727 56.100 -0.158 0.000 0.920 143 R CB 0.239 30.430 30.300 -0.181 0.000 1.137 143 R HN 0.562 nan 8.270 nan 0.000 0.492 144 L N 1.238 122.415 121.223 -0.076 0.000 2.072 144 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 144 L C 0.984 177.815 176.870 -0.065 0.000 1.079 144 L CA 1.040 55.853 54.840 -0.045 0.000 0.752 144 L CB -0.113 41.927 42.059 -0.032 0.000 0.906 144 L HN 0.584 nan 8.230 nan 0.000 0.436 145 A N -1.408 121.357 122.820 -0.092 0.000 2.594 145 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 145 A C -1.198 176.321 177.584 -0.109 0.000 1.105 145 A CA -0.423 51.566 52.037 -0.080 0.000 0.694 145 A CB 1.491 20.456 19.000 -0.059 0.000 1.291 145 A HN 0.297 nan 8.150 nan 0.000 0.410 146 c N -1.315 117.230 118.600 -0.091 0.000 3.312 146 c HA 1.028 5.598 4.570 -0.000 0.000 0.332 146 c C -0.018 174.033 174.090 -0.064 0.000 1.340 146 c CA -0.077 56.191 56.329 -0.103 0.000 1.265 146 c CB 1.181 43.611 42.510 -0.133 0.000 1.563 146 c HN 2.410 nan 8.230 nan 0.000 0.471 147 G N 0.024 108.790 108.800 -0.057 0.000 2.703 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 147 G C -1.738 173.142 174.900 -0.034 0.000 1.451 147 G CA -0.494 44.585 45.100 -0.035 0.000 0.869 147 G HN 1.205 nan 8.290 nan 0.000 0.516 148 V N 1.505 121.402 119.914 -0.028 0.000 2.546 148 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 148 V C 0.509 176.581 176.094 -0.036 0.000 1.050 148 V CA -0.353 61.924 62.300 -0.037 0.000 0.981 148 V CB 1.323 33.128 31.823 -0.031 0.000 0.990 148 V HN 0.546 nan 8.190 nan 0.000 0.474 149 I N 4.303 124.830 120.570 -0.072 0.000 2.416 149 I HA 0.481 4.651 4.170 -0.000 0.000 0.288 149 I C 0.882 176.953 176.117 -0.077 0.000 1.051 149 I CA 0.565 61.812 61.300 -0.089 0.000 1.375 149 I CB 0.884 38.731 38.000 -0.256 0.000 1.407 149 I HN 0.737 nan 8.210 nan 0.000 0.516 150 G N 6.234 115.015 108.800 -0.032 0.000 2.630 150 G HA2 0.692 4.652 3.960 -0.000 0.000 0.296 150 G HA3 0.692 4.652 3.960 -0.000 0.000 0.296 150 G C -0.832 174.061 174.900 -0.011 0.000 1.285 150 G CA -0.769 44.315 45.100 -0.026 0.000 0.958 150 G HN 0.432 nan 8.290 nan 0.000 0.479 151 I N 1.178 121.743 120.570 -0.009 0.000 2.441 151 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 151 I C 0.853 176.978 176.117 0.014 0.000 1.049 151 I CA -0.013 61.288 61.300 0.002 0.000 1.381 151 I CB 1.414 39.413 38.000 -0.002 0.000 1.409 151 I HN 0.585 nan 8.210 nan 0.000 0.523 152 A N 6.440 129.276 122.820 0.027 0.000 2.392 152 A HA 0.819 5.139 4.320 -0.000 0.000 0.283 152 A C -0.695 176.910 177.584 0.034 0.000 1.197 152 A CA -0.426 51.628 52.037 0.028 0.000 0.895 152 A CB 1.659 20.677 19.000 0.030 0.000 1.400 152 A HN 0.704 nan 8.150 nan 0.000 0.461 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481