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 2x34_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLAYSLDATA SFLNFVSSKK THVLETHRFD VLSGGISTAG EAQLVIDLNS DATA SEQUENCE VNTGIDVRNG RXRDYLFETA TYSVATVTVP VDLAAVAGLA VGEDXLVDVS DATA SEQUENCE ATLDLHGVPG VIDTQLNVQR LSATRIXVQN QSPLLIKAAD YSLEAGIETL DATA SEQUENCE RNLASLNVIS TTVPVDFVLF YEAPH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.604 176.600 0.007 0.000 0.988 0 K CA 0.000 56.288 56.287 0.002 0.000 0.838 0 K CB 0.000 nan 32.500 nan 0.000 1.064 1 L N 1.314 122.541 121.223 0.006 0.000 2.313 1 L HA 0.690 5.030 4.340 0.000 0.000 0.283 1 L C 1.411 178.274 176.870 -0.011 0.000 1.013 1 L CA -0.416 54.436 54.840 0.020 0.000 0.816 1 L CB 2.048 44.130 42.059 0.038 0.000 1.236 1 L HN 0.539 nan 8.230 nan 0.000 0.419 2 A N 3.490 126.308 122.820 -0.004 0.000 2.021 2 A HA 0.140 4.460 4.320 0.000 0.000 0.216 2 A C 0.062 177.447 177.584 -0.330 0.000 1.163 2 A CA 1.040 53.000 52.037 -0.130 0.000 0.676 2 A CB 0.161 19.141 19.000 -0.034 0.000 0.818 2 A HN 0.597 nan 8.150 nan 0.000 0.453 3 Y N -1.711 118.612 120.300 0.038 0.000 2.534 3 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 3 Y C -0.120 175.876 175.900 0.159 0.000 1.031 3 Y CA -0.748 57.412 58.100 0.100 0.000 1.022 3 Y CB 1.960 40.485 38.460 0.108 0.000 1.292 3 Y HN -0.065 nan 8.280 nan 0.000 0.459 4 S N 2.121 118.020 115.700 0.332 0.000 2.501 4 S HA 0.491 4.961 4.470 0.000 0.000 0.301 4 S C -1.143 173.591 174.600 0.223 0.000 1.096 4 S CA -0.698 57.647 58.200 0.241 0.000 1.063 4 S CB 1.485 64.759 63.200 0.124 0.000 1.042 4 S HN 0.547 nan 8.310 nan 0.000 0.494 5 L N 2.905 124.168 121.223 0.066 0.000 2.410 5 L HA 0.234 4.574 4.340 0.000 0.000 0.273 5 L C 0.027 176.833 176.870 -0.107 0.000 1.152 5 L CA 0.127 54.797 54.840 -0.283 0.000 0.855 5 L CB 0.363 42.215 42.059 -0.344 0.000 1.129 5 L HN 0.529 nan 8.230 nan 0.000 0.463 6 D N 4.181 124.528 120.400 -0.089 0.000 2.435 6 D HA 0.175 4.815 4.640 0.000 0.000 0.230 6 D C 0.831 177.124 176.300 -0.012 0.000 1.215 6 D CA 0.551 54.545 54.000 -0.011 0.000 0.947 6 D CB 1.319 42.136 40.800 0.029 0.000 1.048 6 D HN 0.721 nan 8.370 nan 0.000 0.512 7 A N 2.938 125.750 122.820 -0.014 0.000 1.930 7 A HA -0.157 4.164 4.320 0.000 0.000 0.217 7 A C 2.091 179.695 177.584 0.033 0.000 1.175 7 A CA 1.943 53.979 52.037 -0.002 0.000 0.627 7 A CB -0.612 18.388 19.000 -0.000 0.000 0.815 7 A HN 0.609 nan 8.150 nan 0.000 0.443 8 T N -2.853 111.717 114.554 0.027 0.000 2.985 8 T HA 0.256 4.607 4.350 0.000 0.000 0.266 8 T C 1.738 176.470 174.700 0.054 0.000 1.076 8 T CA 1.224 63.346 62.100 0.037 0.000 1.135 8 T CB -0.227 68.651 68.868 0.017 0.000 0.890 8 T HN 0.476 nan 8.240 nan 0.000 0.480 9 A N 1.115 123.957 122.820 0.036 0.000 2.123 9 A HA 0.409 4.730 4.320 0.000 0.000 0.214 9 A C 1.497 179.249 177.584 0.279 0.000 1.152 9 A CA -0.071 51.982 52.037 0.026 0.000 0.728 9 A CB -0.161 18.675 19.000 -0.272 0.000 0.814 9 A HN 0.468 nan 8.150 nan 0.000 0.464 10 S N -0.378 115.481 115.700 0.266 0.000 2.616 10 S HA 0.651 5.122 4.470 0.000 0.000 0.277 10 S C -0.557 174.197 174.600 0.257 0.000 1.234 10 S CA -0.373 57.973 58.200 0.243 0.000 1.028 10 S CB 0.788 64.024 63.200 0.061 0.000 0.988 10 S HN 0.558 nan 8.310 nan 0.000 0.522 11 F N 0.554 120.601 119.950 0.162 0.000 2.613 11 F HA 0.826 5.353 4.527 0.000 0.000 0.310 11 F C -1.536 174.384 175.800 0.199 0.000 1.085 11 F CA -1.383 56.710 58.000 0.156 0.000 0.945 11 F CB 1.134 40.215 39.000 0.135 0.000 1.298 11 F HN 0.465 nan 8.300 nan 0.000 0.455 12 L N 3.566 125.077 121.223 0.481 0.000 2.476 12 L HA 0.583 4.923 4.340 0.000 0.000 0.269 12 L C -1.892 175.300 176.870 0.537 0.000 0.965 12 L CA -0.421 54.702 54.840 0.471 0.000 0.845 12 L CB 1.620 43.880 42.059 0.335 0.000 1.259 12 L HN 0.785 nan 8.230 nan 0.000 0.403 13 N N 3.999 123.002 118.700 0.504 0.000 2.404 13 N HA 0.695 5.435 4.740 0.000 0.000 0.297 13 N C -1.275 174.478 175.510 0.405 0.000 1.163 13 N CA -0.162 53.083 53.050 0.325 0.000 0.864 13 N CB 1.940 40.544 38.487 0.194 0.000 1.247 13 N HN 0.514 nan 8.380 nan 0.000 0.510 14 F N -2.180 117.847 119.950 0.127 0.000 2.626 14 F HA 0.782 5.309 4.527 0.000 0.000 0.311 14 F C -1.178 174.666 175.800 0.073 0.000 1.088 14 F CA -1.107 56.976 58.000 0.139 0.000 0.949 14 F CB 0.984 40.108 39.000 0.205 0.000 1.322 14 F HN 0.037 nan 8.300 nan 0.000 0.461 15 V N 2.225 122.241 119.914 0.170 0.000 2.444 15 V HA 0.577 4.697 4.120 0.000 0.000 0.294 15 V C -0.351 175.818 176.094 0.125 0.000 1.022 15 V CA -0.562 61.735 62.300 -0.005 0.000 0.850 15 V CB 1.411 33.234 31.823 -0.001 0.000 0.992 15 V HN 1.038 nan 8.190 nan 0.000 0.426 16 S N 3.064 118.815 115.700 0.086 0.000 2.651 16 S HA 0.768 5.238 4.470 0.000 0.000 0.291 16 S C -0.211 174.437 174.600 0.081 0.000 1.141 16 S CA -0.639 57.660 58.200 0.166 0.000 1.027 16 S CB 1.851 65.223 63.200 0.286 0.000 1.043 16 S HN 0.723 nan 8.310 nan 0.000 0.530 17 S N 0.784 116.531 115.700 0.079 0.000 2.561 17 S HA 0.578 5.048 4.470 0.000 0.000 0.303 17 S C -0.988 173.625 174.600 0.022 0.000 1.110 17 S CA -0.916 57.312 58.200 0.047 0.000 1.034 17 S CB 0.321 63.555 63.200 0.055 0.000 1.010 17 S HN 0.909 nan 8.310 nan 0.000 0.482 18 K N 3.335 123.739 120.400 0.007 0.000 2.340 18 K HA 0.702 5.022 4.320 0.000 0.000 0.244 18 K C -0.203 176.373 176.600 -0.041 0.000 0.973 18 K CA -0.914 55.366 56.287 -0.012 0.000 0.828 18 K CB 1.328 33.832 32.500 0.006 0.000 1.226 18 K HN 0.620 nan 8.250 nan 0.000 0.437 19 K N -0.457 119.911 120.400 -0.053 0.000 1.898 19 K HA -0.191 4.129 4.320 0.000 0.000 0.256 19 K C -0.550 175.975 176.600 -0.126 0.000 1.652 19 K CA 1.926 58.175 56.287 -0.064 0.000 0.589 19 K CB -1.641 30.838 32.500 -0.034 0.000 0.785 19 K HN 0.831 nan 8.250 nan 0.000 0.824 20 T N 2.006 116.501 114.554 -0.098 0.000 3.414 20 T HA 0.146 4.496 4.350 0.000 0.000 0.304 20 T C -0.674 173.995 174.700 -0.052 0.000 1.241 20 T CA 0.079 62.096 62.100 -0.139 0.000 1.076 20 T CB -0.503 68.362 68.868 -0.005 0.000 1.134 20 T HN 0.540 nan 8.240 nan 0.000 0.759 21 H N -0.633 118.440 119.070 0.005 0.000 2.756 21 H HA -0.117 4.439 4.556 0.000 0.000 0.315 21 H C -0.255 175.071 175.328 -0.002 0.000 1.210 21 H CA -0.009 56.041 56.048 0.003 0.000 1.150 21 H CB -2.122 27.641 29.762 0.001 0.000 1.463 21 H HN 0.362 nan 8.280 nan 0.000 0.427 22 V N 2.575 122.518 119.914 0.048 0.000 2.338 22 V HA 0.115 4.235 4.120 0.000 0.000 0.255 22 V C 1.171 177.278 176.094 0.021 0.000 1.082 22 V CA -0.058 62.259 62.300 0.029 0.000 0.951 22 V CB 0.598 32.428 31.823 0.011 0.000 1.102 22 V HN 0.201 nan 8.190 nan 0.000 0.489 23 L N 5.088 126.321 121.223 0.015 0.000 2.326 23 L HA 0.517 4.857 4.340 0.000 0.000 0.278 23 L C 0.297 177.124 176.870 -0.072 0.000 1.092 23 L CA -0.001 54.830 54.840 -0.014 0.000 0.810 23 L CB 0.914 42.968 42.059 -0.009 0.000 1.153 23 L HN 0.578 nan 8.230 nan 0.000 0.439 24 E N 1.453 121.566 120.200 -0.145 0.000 2.256 24 E HA 0.336 4.686 4.350 0.000 0.000 0.268 24 E C -1.212 175.024 176.600 -0.607 0.000 0.877 24 E CA -0.652 55.565 56.400 -0.304 0.000 0.757 24 E CB 2.316 31.876 29.700 -0.234 0.000 1.183 24 E HN 0.437 nan 8.360 nan 0.000 0.418 25 T N 3.184 117.412 114.554 -0.543 0.000 2.767 25 T HA 0.293 4.643 4.350 0.000 0.000 0.288 25 T C -0.435 173.818 174.700 -0.746 0.000 0.963 25 T CA -0.645 61.109 62.100 -0.577 0.000 1.019 25 T CB 0.260 68.953 68.868 -0.293 0.000 0.923 25 T HN 0.297 nan 8.240 nan 0.000 0.468 26 H N 2.318 121.044 119.070 -0.573 0.000 2.651 26 H HA 0.701 5.257 4.556 0.000 0.000 0.353 26 H C 0.332 175.288 175.328 -0.619 0.000 1.178 26 H CA -0.979 54.644 56.048 -0.709 0.000 1.224 26 H CB 1.792 30.855 29.762 -1.166 0.000 1.702 26 H HN 0.632 nan 8.280 nan 0.000 0.550 27 R N 0.111 120.450 120.500 -0.267 0.000 2.867 27 R HA 0.537 4.877 4.340 0.000 0.000 0.268 27 R C -1.697 174.504 176.300 -0.164 0.000 1.014 27 R CA -0.812 55.227 56.100 -0.102 0.000 0.946 27 R CB 1.227 31.525 30.300 -0.003 0.000 1.208 27 R HN 0.164 nan 8.270 nan 0.000 0.477 28 F N 1.237 121.332 119.950 0.242 0.000 2.385 28 F HA 0.266 4.793 4.527 0.000 0.000 0.360 28 F C 0.586 176.457 175.800 0.118 0.000 1.122 28 F CA -0.683 57.414 58.000 0.162 0.000 1.090 28 F CB 1.565 40.629 39.000 0.107 0.000 1.150 28 F HN 0.596 nan 8.300 nan 0.000 0.472 29 D N 1.823 122.361 120.400 0.230 0.000 2.347 29 D HA 0.017 4.658 4.640 0.000 0.000 0.215 29 D C 0.150 176.531 176.300 0.136 0.000 0.976 29 D CA 0.964 55.055 54.000 0.153 0.000 0.884 29 D CB 0.422 41.283 40.800 0.102 0.000 0.915 29 D HN 0.076 nan 8.370 nan 0.000 0.526 30 V N 1.806 121.807 119.914 0.145 0.000 2.443 30 V HA 0.361 4.481 4.120 0.000 0.000 0.293 30 V C -0.253 175.874 176.094 0.055 0.000 1.021 30 V CA -0.663 61.687 62.300 0.084 0.000 0.848 30 V CB 2.033 33.891 31.823 0.059 0.000 0.998 30 V HN -0.113 nan 8.190 nan 0.000 0.424 31 L N 4.199 125.442 121.223 0.033 0.000 2.370 31 L HA 0.912 5.252 4.340 0.000 0.000 0.266 31 L C 0.043 176.896 176.870 -0.028 0.000 1.002 31 L CA -0.382 54.449 54.840 -0.015 0.000 0.818 31 L CB 2.453 44.504 42.059 -0.014 0.000 1.325 31 L HN 0.751 nan 8.230 nan 0.000 0.418 32 S N 0.155 115.827 115.700 -0.046 0.000 2.661 32 S HA 1.035 5.505 4.470 0.000 0.000 0.285 32 S C -0.474 174.109 174.600 -0.029 0.000 1.138 32 S CA -0.170 58.010 58.200 -0.034 0.000 0.855 32 S CB 2.587 65.776 63.200 -0.019 0.000 1.136 32 S HN 1.143 nan 8.310 nan 0.000 0.484 33 G N -1.197 107.608 108.800 0.008 0.000 2.327 33 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 33 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 33 G C -0.467 174.540 174.900 0.178 0.000 1.290 33 G CA 0.024 45.173 45.100 0.083 0.000 0.857 33 G HN 1.955 nan 8.290 nan 0.000 0.520 34 G N -1.511 107.459 108.800 0.283 0.000 2.441 34 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 34 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 34 G C -1.801 173.187 174.900 0.148 0.000 1.393 34 G CA -0.541 44.734 45.100 0.293 0.000 0.796 34 G HN 1.010 nan 8.290 nan 0.000 0.494 35 I N 1.853 122.488 120.570 0.108 0.000 2.439 35 I HA 0.345 4.515 4.170 0.000 0.000 0.285 35 I C 0.716 176.876 176.117 0.070 0.000 1.021 35 I CA -0.817 60.493 61.300 0.018 0.000 1.091 35 I CB 1.979 39.949 38.000 -0.051 0.000 1.242 35 I HN 0.633 nan 8.210 nan 0.000 0.439 36 S N 2.294 118.012 115.700 0.031 0.000 2.593 36 S HA 0.066 4.536 4.470 0.000 0.000 0.269 36 S C 1.363 175.980 174.600 0.029 0.000 1.334 36 S CA 0.019 58.235 58.200 0.027 0.000 1.015 36 S CB 1.209 64.416 63.200 0.011 0.000 0.912 36 S HN 0.808 nan 8.310 nan 0.000 0.541 37 T N -1.550 113.014 114.554 0.017 0.000 2.977 37 T HA -0.001 4.349 4.350 0.000 0.000 0.271 37 T C 1.505 176.210 174.700 0.009 0.000 1.105 37 T CA 0.757 62.863 62.100 0.011 0.000 1.116 37 T CB -0.646 68.221 68.868 -0.002 0.000 0.878 37 T HN 0.904 nan 8.240 nan 0.000 0.509 38 A N 0.787 123.611 122.820 0.006 0.000 2.251 38 A HA 0.596 4.916 4.320 0.000 0.000 0.209 38 A C 1.815 179.399 177.584 -0.001 0.000 1.187 38 A CA 0.345 52.383 52.037 0.001 0.000 0.823 38 A CB -0.942 18.057 19.000 -0.001 0.000 0.846 38 A HN 1.406 nan 8.150 nan 0.000 0.486 39 G N -0.500 108.301 108.800 0.001 0.000 2.165 39 G HA2 -0.140 3.820 3.960 0.000 0.000 0.226 39 G HA3 -0.140 3.820 3.960 0.000 0.000 0.226 39 G C -0.513 174.372 174.900 -0.026 0.000 1.035 39 G CA 0.061 45.156 45.100 -0.008 0.000 0.744 39 G HN 0.363 nan 8.290 nan 0.000 0.501 40 E N 0.077 120.262 120.200 -0.025 0.000 2.145 40 E HA 0.627 4.977 4.350 0.000 0.000 0.262 40 E C 0.358 176.926 176.600 -0.054 0.000 0.883 40 E CA 0.096 56.474 56.400 -0.037 0.000 0.748 40 E CB 1.504 31.190 29.700 -0.023 0.000 1.140 40 E HN 0.773 nan 8.360 nan 0.000 0.417 41 A N 3.484 126.249 122.820 -0.093 0.000 2.327 41 A HA 0.456 4.776 4.320 0.000 0.000 0.283 41 A C -0.065 177.469 177.584 -0.084 0.000 1.127 41 A CA -0.328 51.622 52.037 -0.146 0.000 0.810 41 A CB 0.784 19.635 19.000 -0.249 0.000 1.066 41 A HN 0.565 nan 8.150 nan 0.000 0.492 42 Q N 0.767 120.546 119.800 -0.035 0.000 2.372 42 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 42 Q C -2.076 173.950 176.000 0.044 0.000 1.078 42 Q CA -0.721 55.077 55.803 -0.008 0.000 0.806 42 Q CB 2.024 30.762 28.738 -0.001 0.000 1.332 42 Q HN 0.710 nan 8.270 nan 0.000 0.435 43 L N 3.741 124.950 121.223 -0.023 0.000 2.381 43 L HA 0.594 4.934 4.340 0.000 0.000 0.274 43 L C -1.792 175.016 176.870 -0.103 0.000 0.988 43 L CA -0.555 54.253 54.840 -0.053 0.000 0.824 43 L CB 2.041 44.018 42.059 -0.137 0.000 1.263 43 L HN 0.470 nan 8.230 nan 0.000 0.410 44 V N 6.741 126.599 119.914 -0.094 0.000 2.357 44 V HA 0.460 4.581 4.120 0.000 0.000 0.284 44 V C 0.072 176.069 176.094 -0.162 0.000 1.018 44 V CA -0.358 61.870 62.300 -0.119 0.000 0.841 44 V CB 1.356 33.133 31.823 -0.077 0.000 0.991 44 V HN 0.603 nan 8.190 nan 0.000 0.437 45 I N 3.889 124.307 120.570 -0.253 0.000 2.321 45 I HA 0.305 4.475 4.170 0.000 0.000 0.291 45 I C 0.001 175.894 176.117 -0.373 0.000 0.998 45 I CA -0.317 60.762 61.300 -0.370 0.000 1.227 45 I CB 1.317 38.944 38.000 -0.622 0.000 1.368 45 I HN 0.503 nan 8.210 nan 0.000 0.466 46 D N 6.973 127.228 120.400 -0.241 0.000 2.374 46 D HA 0.149 4.790 4.640 0.000 0.000 0.240 46 D C 0.863 177.071 176.300 -0.153 0.000 1.229 46 D CA 0.034 53.948 54.000 -0.144 0.000 0.895 46 D CB 0.901 41.681 40.800 -0.033 0.000 1.046 46 D HN 0.458 nan 8.370 nan 0.000 0.498 47 L N 3.219 124.297 121.223 -0.242 0.000 2.275 47 L HA -0.082 4.258 4.340 0.000 0.000 0.215 47 L C 1.816 178.739 176.870 0.089 0.000 1.119 47 L CA 0.372 55.073 54.840 -0.232 0.000 0.790 47 L CB -0.278 41.530 42.059 -0.419 0.000 0.919 47 L HN 0.386 nan 8.230 nan 0.000 0.443 48 N N -0.057 118.687 118.700 0.073 0.000 2.520 48 N HA -0.111 4.629 4.740 0.000 0.000 0.185 48 N C 1.796 177.389 175.510 0.139 0.000 1.068 48 N CA 1.377 54.493 53.050 0.110 0.000 0.911 48 N CB 0.032 38.557 38.487 0.063 0.000 0.961 48 N HN 0.350 nan 8.380 nan 0.000 0.446 49 S N -0.435 115.372 115.700 0.179 0.000 2.634 49 S HA 0.083 4.553 4.470 0.000 0.000 0.221 49 S C 0.685 175.428 174.600 0.238 0.000 0.952 49 S CA -0.500 57.813 58.200 0.189 0.000 0.930 49 S CB -0.300 63.004 63.200 0.174 0.000 0.780 49 S HN -0.003 nan 8.310 nan 0.000 0.498 50 V N 2.930 123.018 119.914 0.291 0.000 2.694 50 V HA 0.240 4.361 4.120 0.000 0.000 0.306 50 V C -0.330 175.802 176.094 0.064 0.000 1.054 50 V CA 0.283 62.666 62.300 0.137 0.000 1.161 50 V CB 0.488 32.477 31.823 0.275 0.000 0.916 50 V HN 0.647 nan 8.190 nan 0.000 0.490 51 N N 3.691 122.380 118.700 -0.019 0.000 2.577 51 N HA 0.294 5.034 4.740 0.000 0.000 0.275 51 N C 0.216 175.708 175.510 -0.030 0.000 1.091 51 N CA 0.182 53.226 53.050 -0.010 0.000 0.843 51 N CB 1.922 40.411 38.487 0.004 0.000 1.295 51 N HN 0.810 nan 8.380 nan 0.000 0.530 52 T N -0.564 113.977 114.554 -0.022 0.000 3.054 52 T HA 0.300 4.650 4.350 0.000 0.000 0.255 52 T C 1.164 175.898 174.700 0.057 0.000 1.035 52 T CA 0.484 62.607 62.100 0.037 0.000 0.941 52 T CB 0.002 68.751 68.868 -0.199 0.000 1.026 52 T HN 0.575 nan 8.240 nan 0.000 0.533 53 G N 1.502 110.313 108.800 0.018 0.000 2.179 53 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 53 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 53 G C -0.010 174.894 174.900 0.008 0.000 0.977 53 G CA 0.249 45.354 45.100 0.009 0.000 0.641 53 G HN 0.659 nan 8.290 nan 0.000 0.533 54 I N 1.007 121.581 120.570 0.007 0.000 2.497 54 I HA 0.253 4.423 4.170 0.000 0.000 0.284 54 I C 0.402 176.523 176.117 0.007 0.000 1.060 54 I CA -0.931 60.372 61.300 0.006 0.000 1.071 54 I CB 1.543 39.547 38.000 0.006 0.000 1.216 54 I HN -0.110 nan 8.210 nan 0.000 0.442 55 D N 3.832 124.239 120.400 0.011 0.000 2.097 55 D HA -0.124 4.516 4.640 0.000 0.000 0.195 55 D C 2.082 178.393 176.300 0.018 0.000 0.989 55 D CA 1.292 55.301 54.000 0.015 0.000 0.827 55 D CB 0.444 41.253 40.800 0.016 0.000 0.966 55 D HN 0.326 nan 8.370 nan 0.000 0.456 56 V N 1.259 121.184 119.914 0.018 0.000 2.287 56 V HA -0.266 3.854 4.120 0.000 0.000 0.248 56 V C 2.636 178.746 176.094 0.026 0.000 1.053 56 V CA 1.815 64.130 62.300 0.025 0.000 1.027 56 V CB -0.466 31.371 31.823 0.023 0.000 0.646 56 V HN 0.119 nan 8.190 nan 0.000 0.447 57 R N 0.213 120.720 120.500 0.012 0.000 2.081 57 R HA -0.171 4.169 4.340 0.000 0.000 0.235 57 R C 2.187 178.485 176.300 -0.003 0.000 1.131 57 R CA 1.906 58.005 56.100 -0.002 0.000 0.960 57 R CB -0.288 29.996 30.300 -0.027 0.000 0.856 57 R HN 0.545 nan 8.270 nan 0.000 0.436 58 N N -0.017 118.685 118.700 0.004 0.000 2.104 58 N HA -0.124 4.616 4.740 0.000 0.000 0.190 58 N C 1.708 177.245 175.510 0.044 0.000 1.024 58 N CA 1.609 54.675 53.050 0.026 0.000 0.853 58 N CB -0.745 37.763 38.487 0.034 0.000 1.008 58 N HN 0.433 nan 8.380 nan 0.000 0.424 59 G N 1.549 110.369 108.800 0.033 0.000 2.418 59 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 59 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 59 G C 1.038 175.943 174.900 0.008 0.000 1.158 59 G CA 0.352 45.466 45.100 0.022 0.000 0.771 59 G HN 0.257 nan 8.290 nan 0.000 0.545 63 D N 0.106 120.398 120.400 -0.181 0.000 2.162 63 D HA -0.013 4.628 4.640 0.000 0.000 0.205 63 D C 1.069 177.069 176.300 -0.500 0.000 0.964 63 D CA 1.485 55.203 54.000 -0.471 0.000 0.847 63 D CB 0.177 40.420 40.800 -0.928 0.000 0.988 63 D HN 0.222 nan 8.370 nan 0.000 0.480 64 Y N -0.622 119.685 120.300 0.012 0.000 2.444 64 Y HA 0.253 4.803 4.550 0.000 0.000 0.252 64 Y C 1.571 177.433 175.900 -0.063 0.000 1.091 64 Y CA -0.301 57.794 58.100 -0.007 0.000 1.276 64 Y CB 0.169 38.616 38.460 -0.021 0.000 1.170 64 Y HN -0.120 nan 8.280 nan 0.000 0.517 65 L N -1.626 119.563 121.223 -0.058 0.000 2.416 65 L HA 0.180 4.520 4.340 0.000 0.000 0.188 65 L C 1.474 178.168 176.870 -0.292 0.000 1.145 65 L CA 1.445 56.111 54.840 -0.289 0.000 0.826 65 L CB -0.703 41.017 42.059 -0.566 0.000 1.064 65 L HN -0.039 nan 8.230 nan 0.000 0.490 66 F N 0.817 120.773 119.950 0.010 0.000 2.456 66 F HA 0.111 4.638 4.527 0.000 0.000 0.298 66 F C 0.753 176.718 175.800 0.275 0.000 1.104 66 F CA 0.307 58.355 58.000 0.081 0.000 1.435 66 F CB -0.681 38.368 39.000 0.082 0.000 1.078 66 F HN 0.191 nan 8.300 nan 0.000 0.546 67 E N -0.030 120.362 120.200 0.320 0.000 2.246 67 E HA -0.231 4.119 4.350 0.000 0.000 0.211 67 E C 1.041 177.774 176.600 0.222 0.000 1.278 67 E CA 0.473 57.025 56.400 0.253 0.000 0.694 67 E CB -1.844 28.069 29.700 0.356 0.000 1.166 67 E HN 0.533 nan 8.360 nan 0.000 0.370 68 T N -3.064 111.594 114.554 0.173 0.000 3.051 68 T HA 0.072 4.422 4.350 0.000 0.000 0.269 68 T C 1.804 176.523 174.700 0.032 0.000 1.127 68 T CA 0.734 62.913 62.100 0.132 0.000 1.107 68 T CB 0.155 69.095 68.868 0.120 0.000 0.898 68 T HN 0.422 nan 8.240 nan 0.000 0.517 69 A N 1.249 124.063 122.820 -0.010 0.000 2.067 69 A HA 0.059 4.379 4.320 0.000 0.000 0.219 69 A C 2.437 179.956 177.584 -0.109 0.000 1.158 69 A CA 1.601 53.609 52.037 -0.049 0.000 0.661 69 A CB -0.843 18.127 19.000 -0.050 0.000 0.801 69 A HN 0.567 nan 8.150 nan 0.000 0.452 70 T N -2.062 112.375 114.554 -0.196 0.000 3.021 70 T HA 0.168 4.518 4.350 0.000 0.000 0.245 70 T C -0.324 174.070 174.700 -0.511 0.000 1.028 70 T CA 0.633 62.460 62.100 -0.455 0.000 1.139 70 T CB -0.092 68.316 68.868 -0.767 0.000 0.884 70 T HN 0.373 nan 8.240 nan 0.000 0.457 71 Y N 2.037 122.354 120.300 0.028 0.000 2.805 71 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 71 Y C 1.391 177.291 175.900 0.000 0.000 1.012 71 Y CA -1.484 56.627 58.100 0.018 0.000 1.262 71 Y CB 0.603 39.099 38.460 0.060 0.000 1.100 71 Y HN 0.097 nan 8.280 nan 0.000 0.559 72 S N 0.311 116.058 115.700 0.079 0.000 2.414 72 S HA 0.075 4.545 4.470 0.000 0.000 0.227 72 S C 0.609 175.191 174.600 -0.030 0.000 1.022 72 S CA 0.705 58.920 58.200 0.025 0.000 0.958 72 S CB -0.338 62.863 63.200 0.002 0.000 0.797 72 S HN 0.350 nan 8.310 nan 0.000 0.493 73 V N -2.216 117.674 119.914 -0.039 0.000 3.040 73 V HA 0.955 5.076 4.120 0.000 0.000 0.312 73 V C -0.615 175.388 176.094 -0.153 0.000 1.115 73 V CA -1.072 61.152 62.300 -0.128 0.000 0.998 73 V CB 1.336 33.097 31.823 -0.102 0.000 1.042 73 V HN 0.428 nan 8.190 nan 0.000 0.433 74 A N 1.540 124.201 122.820 -0.266 0.000 2.330 74 A HA 0.887 5.207 4.320 0.000 0.000 0.327 74 A C -0.042 177.406 177.584 -0.227 0.000 1.155 74 A CA -0.544 51.333 52.037 -0.268 0.000 0.803 74 A CB 1.450 20.208 19.000 -0.404 0.000 1.208 74 A HN 1.048 nan 8.150 nan 0.000 0.477 75 T N 1.603 116.058 114.554 -0.166 0.000 2.824 75 T HA 0.548 4.898 4.350 0.000 0.000 0.282 75 T C -0.689 173.937 174.700 -0.123 0.000 0.993 75 T CA -0.319 61.704 62.100 -0.129 0.000 0.967 75 T CB 1.347 70.167 68.868 -0.080 0.000 0.960 75 T HN 0.474 nan 8.240 nan 0.000 0.441 76 V N 3.406 123.243 119.914 -0.128 0.000 2.459 76 V HA 0.646 4.766 4.120 0.000 0.000 0.295 76 V C 0.023 176.066 176.094 -0.085 0.000 1.029 76 V CA -0.645 61.584 62.300 -0.117 0.000 0.874 76 V CB 1.931 33.654 31.823 -0.167 0.000 0.985 76 V HN 0.994 nan 8.190 nan 0.000 0.438 77 T N 3.830 118.346 114.554 -0.063 0.000 2.861 77 T HA 0.728 5.079 4.350 0.000 0.000 0.287 77 T C -0.805 173.866 174.700 -0.049 0.000 1.003 77 T CA -0.511 61.558 62.100 -0.051 0.000 0.977 77 T CB 1.844 70.690 68.868 -0.037 0.000 0.996 77 T HN 0.394 nan 8.240 nan 0.000 0.448 78 V N 4.853 124.733 119.914 -0.057 0.000 2.612 78 V HA 0.433 4.553 4.120 0.000 0.000 0.301 78 V C -2.489 173.570 176.094 -0.059 0.000 1.059 78 V CA -2.044 60.223 62.300 -0.055 0.000 0.886 78 V CB 2.150 33.931 31.823 -0.070 0.000 1.007 78 V HN 0.691 nan 8.190 nan 0.000 0.426 79 P HA 0.356 nan 4.420 nan 0.000 0.275 79 P C -0.902 176.368 177.300 -0.050 0.000 1.227 79 P CA -0.009 63.067 63.100 -0.041 0.000 0.781 79 P CB 1.814 33.497 31.700 -0.027 0.000 0.906 80 V N 2.546 122.427 119.914 -0.055 0.000 2.876 80 V HA 0.228 4.348 4.120 0.000 0.000 0.312 80 V C -0.165 175.905 176.094 -0.040 0.000 1.085 80 V CA -0.506 61.755 62.300 -0.065 0.000 0.945 80 V CB 2.242 33.999 31.823 -0.109 0.000 1.017 80 V HN 0.494 nan 8.190 nan 0.000 0.428 81 D N 3.268 123.647 120.400 -0.035 0.000 2.422 81 D HA 0.254 4.895 4.640 0.000 0.000 0.227 81 D C 0.966 177.262 176.300 -0.008 0.000 1.190 81 D CA 0.021 54.011 54.000 -0.017 0.000 0.905 81 D CB 1.070 41.861 40.800 -0.015 0.000 1.034 81 D HN 0.447 nan 8.370 nan 0.000 0.507 82 L N 2.973 124.203 121.223 0.011 0.000 2.131 82 L HA -0.141 4.199 4.340 0.000 0.000 0.210 82 L C 2.381 179.281 176.870 0.050 0.000 1.092 82 L CA 1.148 56.017 54.840 0.048 0.000 0.759 82 L CB -0.202 41.898 42.059 0.069 0.000 0.903 82 L HN 0.429 nan 8.230 nan 0.000 0.435 83 A N -0.090 122.747 122.820 0.028 0.000 1.930 83 A HA -0.099 4.221 4.320 0.000 0.000 0.217 83 A C 2.534 180.131 177.584 0.021 0.000 1.175 83 A CA 1.482 53.533 52.037 0.024 0.000 0.627 83 A CB -0.544 18.465 19.000 0.014 0.000 0.815 83 A HN 0.381 nan 8.150 nan 0.000 0.443 84 A N -0.471 122.355 122.820 0.010 0.000 1.898 84 A HA 0.018 4.339 4.320 0.000 0.000 0.216 84 A C 2.209 179.797 177.584 0.005 0.000 1.181 84 A CA 1.748 53.787 52.037 0.003 0.000 0.620 84 A CB -0.853 18.143 19.000 -0.008 0.000 0.819 84 A HN 0.363 nan 8.150 nan 0.000 0.442 85 V N -0.110 119.807 119.914 0.006 0.000 2.307 85 V HA -0.226 3.894 4.120 0.000 0.000 0.245 85 V C 3.053 179.181 176.094 0.057 0.000 1.045 85 V CA 1.855 64.159 62.300 0.006 0.000 1.024 85 V CB -1.267 30.535 31.823 -0.035 0.000 0.651 85 V HN 0.601 nan 8.190 nan 0.000 0.449 86 A N 0.617 123.486 122.820 0.081 0.000 1.940 86 A HA -0.115 4.205 4.320 0.000 0.000 0.219 86 A C 2.284 179.899 177.584 0.052 0.000 1.176 86 A CA 1.899 53.985 52.037 0.082 0.000 0.631 86 A CB -1.037 18.003 19.000 0.065 0.000 0.814 86 A HN 0.569 nan 8.150 nan 0.000 0.446 87 G N -0.992 107.829 108.800 0.035 0.000 2.744 87 G HA2 0.257 4.217 3.960 0.000 0.000 0.211 87 G HA3 0.257 4.217 3.960 0.000 0.000 0.211 87 G C 0.534 175.448 174.900 0.023 0.000 1.143 87 G CA -0.295 44.820 45.100 0.025 0.000 0.788 87 G HN 0.415 nan 8.290 nan 0.000 0.534 88 L N 1.735 122.974 121.223 0.026 0.000 2.477 88 L HA 0.343 4.683 4.340 0.000 0.000 0.272 88 L C 1.070 177.957 176.870 0.029 0.000 1.157 88 L CA -0.725 54.129 54.840 0.023 0.000 0.889 88 L CB 0.742 42.814 42.059 0.021 0.000 1.158 88 L HN 0.134 nan 8.230 nan 0.000 0.473 89 A N 4.302 127.136 122.820 0.024 0.000 2.406 89 A HA 0.331 4.651 4.320 0.000 0.000 0.243 89 A C 0.119 177.721 177.584 0.030 0.000 1.082 89 A CA -0.496 51.556 52.037 0.025 0.000 0.786 89 A CB 0.427 19.439 19.000 0.019 0.000 1.029 89 A HN 0.448 nan 8.150 nan 0.000 0.495 90 V N 1.762 121.695 119.914 0.033 0.000 2.599 90 V HA 0.378 4.498 4.120 0.000 0.000 0.300 90 V C 1.666 177.780 176.094 0.033 0.000 1.034 90 V CA 1.915 64.237 62.300 0.038 0.000 1.115 90 V CB -0.004 31.841 31.823 0.037 0.000 0.934 90 V HN 1.930 nan 8.190 nan 0.000 0.485 91 G N 3.610 112.432 108.800 0.036 0.000 2.253 91 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 91 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 91 G C 0.307 175.221 174.900 0.024 0.000 0.998 91 G CA 0.344 45.462 45.100 0.031 0.000 0.621 91 G HN 0.750 nan 8.290 nan 0.000 0.524 92 E N 1.666 121.879 120.200 0.021 0.000 2.373 92 E HA 0.432 4.782 4.350 0.000 0.000 0.267 92 E C 0.151 176.757 176.600 0.009 0.000 1.032 92 E CA 0.014 56.422 56.400 0.014 0.000 0.889 92 E CB 0.469 30.177 29.700 0.013 0.000 0.984 92 E HN 0.455 nan 8.360 nan 0.000 0.425 96 V N 1.148 121.051 119.914 -0.019 0.000 2.483 96 V HA 0.382 4.502 4.120 0.000 0.000 0.297 96 V C -0.890 175.199 176.094 -0.010 0.000 1.027 96 V CA -0.610 61.679 62.300 -0.018 0.000 0.855 96 V CB 2.093 33.900 31.823 -0.027 0.000 0.995 96 V HN 0.575 nan 8.190 nan 0.000 0.424 97 D N 4.030 124.425 120.400 -0.007 0.000 2.317 97 D HA 0.419 5.059 4.640 0.000 0.000 0.252 97 D C -0.051 176.248 176.300 -0.001 0.000 1.174 97 D CA 0.246 54.245 54.000 -0.002 0.000 0.866 97 D CB 1.962 42.761 40.800 -0.002 0.000 1.127 97 D HN 0.491 nan 8.370 nan 0.000 0.467 98 V N -0.310 119.608 119.914 0.006 0.000 2.769 98 V HA 0.615 4.736 4.120 0.000 0.000 0.312 98 V C -0.025 176.075 176.094 0.011 0.000 1.061 98 V CA -0.794 61.508 62.300 0.005 0.000 0.931 98 V CB 2.243 34.069 31.823 0.006 0.000 1.010 98 V HN 0.298 nan 8.190 nan 0.000 0.433 99 S N 3.268 118.971 115.700 0.005 0.000 2.567 99 S HA 0.716 5.186 4.470 0.000 0.000 0.262 99 S C 0.309 174.913 174.600 0.006 0.000 1.237 99 S CA 0.022 58.228 58.200 0.009 0.000 1.093 99 S CB 0.376 63.579 63.200 0.005 0.000 1.095 99 S HN 1.406 nan 8.310 nan 0.000 0.489 100 A N 2.853 125.680 122.820 0.012 0.000 2.366 100 A HA 0.572 4.892 4.320 0.000 0.000 0.272 100 A C 0.761 178.350 177.584 0.007 0.000 1.135 100 A CA -0.609 51.427 52.037 -0.001 0.000 0.804 100 A CB 0.083 19.080 19.000 -0.005 0.000 1.064 100 A HN 0.597 nan 8.150 nan 0.000 0.499 101 T N 0.830 115.382 114.554 -0.003 0.000 2.780 101 T HA 0.474 4.824 4.350 0.000 0.000 0.294 101 T C -0.426 174.272 174.700 -0.003 0.000 0.949 101 T CA -0.435 61.670 62.100 0.009 0.000 1.074 101 T CB 0.608 69.479 68.868 0.004 0.000 0.910 101 T HN 0.729 nan 8.240 nan 0.000 0.501 102 L N 3.244 124.487 121.223 0.033 0.000 2.298 102 L HA 0.548 4.889 4.340 0.000 0.000 0.284 102 L C -0.788 176.098 176.870 0.026 0.000 1.013 102 L CA -0.460 54.370 54.840 -0.017 0.000 0.824 102 L CB 1.304 43.328 42.059 -0.059 0.000 1.221 102 L HN 0.780 nan 8.230 nan 0.000 0.418 103 D N 5.076 125.452 120.400 -0.039 0.000 2.428 103 D HA 0.403 5.043 4.640 0.000 0.000 0.221 103 D C -1.413 174.828 176.300 -0.097 0.000 1.123 103 D CA -0.063 53.921 54.000 -0.026 0.000 0.869 103 D CB 0.640 41.422 40.800 -0.030 0.000 1.032 103 D HN 0.478 nan 8.370 nan 0.000 0.506 104 L N 4.373 125.548 121.223 -0.080 0.000 2.436 104 L HA 0.372 4.712 4.340 0.000 0.000 0.268 104 L C -0.032 176.790 176.870 -0.081 0.000 0.974 104 L CA -0.443 54.296 54.840 -0.168 0.000 0.826 104 L CB 1.461 43.275 42.059 -0.408 0.000 1.291 104 L HN 0.685 nan 8.230 nan 0.000 0.406 105 H N 4.406 123.234 119.070 -0.403 0.000 2.741 105 H HA -0.202 4.354 4.556 0.000 0.000 0.305 105 H C 1.019 175.813 175.328 -0.890 0.000 1.169 105 H CA 1.132 56.757 56.048 -0.705 0.000 1.144 105 H CB -0.438 29.207 29.762 -0.194 0.000 1.397 105 H HN 1.353 nan 8.280 nan 0.000 0.409 106 G N -0.552 107.662 108.800 -0.977 0.000 2.153 106 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 106 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 106 G C 0.115 174.923 174.900 -0.154 0.000 0.994 106 G CA 0.389 45.228 45.100 -0.435 0.000 0.698 106 G HN 0.616 nan 8.290 nan 0.000 0.521 107 V N 1.105 120.978 119.914 -0.069 0.000 2.385 107 V HA 0.389 4.509 4.120 0.000 0.000 0.277 107 V C -2.185 173.965 176.094 0.094 0.000 1.012 107 V CA -1.632 60.676 62.300 0.014 0.000 0.832 107 V CB 2.044 33.874 31.823 0.011 0.000 1.028 107 V HN 0.094 nan 8.190 nan 0.000 0.436 108 P HA 0.461 nan 4.420 nan 0.000 0.276 108 P C 0.216 177.550 177.300 0.056 0.000 1.230 108 P CA 0.411 63.555 63.100 0.073 0.000 0.776 108 P CB 1.223 32.940 31.700 0.028 0.000 0.888 109 G N 1.004 109.877 108.800 0.123 0.000 2.695 109 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 109 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 109 G C -1.612 173.343 174.900 0.091 0.000 1.410 109 G CA -0.559 44.568 45.100 0.044 0.000 0.844 109 G HN 0.312 nan 8.290 nan 0.000 0.478 110 V N 0.863 120.807 119.914 0.050 0.000 2.427 110 V HA 0.425 4.545 4.120 0.000 0.000 0.286 110 V C -0.097 176.041 176.094 0.072 0.000 1.034 110 V CA -0.487 61.844 62.300 0.051 0.000 0.893 110 V CB 1.396 33.233 31.823 0.023 0.000 0.982 110 V HN 0.539 nan 8.190 nan 0.000 0.452 111 I N 4.214 124.829 120.570 0.076 0.000 2.307 111 I HA 0.309 4.479 4.170 0.000 0.000 0.289 111 I C -0.334 175.816 176.117 0.056 0.000 1.021 111 I CA -0.261 61.087 61.300 0.080 0.000 1.224 111 I CB 0.907 38.961 38.000 0.089 0.000 1.376 111 I HN 0.518 nan 8.210 nan 0.000 0.470 112 D N 5.435 125.864 120.400 0.048 0.000 2.380 112 D HA 0.306 4.946 4.640 0.000 0.000 0.230 112 D C 0.010 176.333 176.300 0.039 0.000 1.154 112 D CA 0.317 54.338 54.000 0.035 0.000 0.859 112 D CB 1.890 42.705 40.800 0.025 0.000 1.045 112 D HN 0.438 nan 8.370 nan 0.000 0.495 113 T N 1.246 115.823 114.554 0.039 0.000 2.731 113 T HA 0.282 4.632 4.350 0.000 0.000 0.300 113 T C -1.663 173.054 174.700 0.029 0.000 1.283 113 T CA -0.577 61.547 62.100 0.040 0.000 1.005 113 T CB 1.933 70.839 68.868 0.065 0.000 1.420 113 T HN 0.266 nan 8.240 nan 0.000 0.503 114 Q N 1.608 121.419 119.800 0.018 0.000 2.333 114 Q HA 0.706 5.046 4.340 0.000 0.000 0.267 114 Q C -1.318 174.682 176.000 -0.000 0.000 1.012 114 Q CA -0.706 55.101 55.803 0.005 0.000 0.824 114 Q CB 1.156 29.890 28.738 -0.006 0.000 1.290 114 Q HN 0.570 nan 8.270 nan 0.000 0.449 115 L N 2.672 123.897 121.223 0.003 0.000 2.334 115 L HA 0.517 4.857 4.340 0.000 0.000 0.272 115 L C -0.065 176.788 176.870 -0.030 0.000 1.020 115 L CA -0.963 53.875 54.840 -0.003 0.000 0.812 115 L CB 1.588 43.668 42.059 0.036 0.000 1.264 115 L HN 0.628 nan 8.230 nan 0.000 0.439 116 N N 1.342 120.011 118.700 -0.052 0.000 2.419 116 N HA 0.385 5.125 4.740 0.000 0.000 0.277 116 N C -1.528 173.948 175.510 -0.056 0.000 1.006 116 N CA -0.276 52.741 53.050 -0.055 0.000 0.923 116 N CB 1.961 40.407 38.487 -0.068 0.000 1.140 116 N HN 0.257 nan 8.380 nan 0.000 0.488 117 V N 3.640 123.525 119.914 -0.049 0.000 2.409 117 V HA 0.358 4.479 4.120 0.000 0.000 0.291 117 V C -0.167 175.903 176.094 -0.040 0.000 1.020 117 V CA -0.711 61.556 62.300 -0.055 0.000 0.848 117 V CB 1.416 33.199 31.823 -0.067 0.000 0.990 117 V HN 0.650 nan 8.190 nan 0.000 0.430 118 Q N 3.928 123.708 119.800 -0.034 0.000 2.337 118 Q HA 0.524 4.864 4.340 0.000 0.000 0.270 118 Q C -0.557 175.453 176.000 0.017 0.000 1.043 118 Q CA -0.864 54.935 55.803 -0.007 0.000 0.794 118 Q CB 2.296 31.033 28.738 -0.001 0.000 1.281 118 Q HN 0.774 nan 8.270 nan 0.000 0.446 119 R N 4.424 124.942 120.500 0.030 0.000 2.265 119 R HA 0.235 4.575 4.340 0.000 0.000 0.314 119 R C 0.096 176.438 176.300 0.070 0.000 1.053 119 R CA 0.077 56.210 56.100 0.056 0.000 0.931 119 R CB 0.459 30.793 30.300 0.055 0.000 1.024 119 R HN 0.788 nan 8.270 nan 0.000 0.457 120 L N 2.288 123.569 121.223 0.098 0.000 2.408 120 L HA 0.177 4.517 4.340 0.000 0.000 0.215 120 L C 0.600 177.520 176.870 0.083 0.000 1.081 120 L CA 0.192 55.093 54.840 0.101 0.000 0.840 120 L CB 0.177 42.323 42.059 0.145 0.000 1.002 120 L HN 0.766 nan 8.230 nan 0.000 0.468 121 S N -2.191 113.562 115.700 0.088 0.000 2.727 121 S HA 0.527 4.997 4.470 0.000 0.000 0.278 121 S C 0.498 175.144 174.600 0.078 0.000 1.186 121 S CA -0.136 58.108 58.200 0.072 0.000 0.836 121 S CB 1.436 64.676 63.200 0.067 0.000 1.186 121 S HN -0.059 nan 8.310 nan 0.000 0.499 122 A N 0.713 123.569 122.820 0.061 0.000 2.024 122 A HA 0.050 4.370 4.320 0.000 0.000 0.220 122 A C 1.959 179.586 177.584 0.072 0.000 1.164 122 A CA 2.462 54.533 52.037 0.057 0.000 0.643 122 A CB -1.442 17.579 19.000 0.035 0.000 0.806 122 A HN 1.558 nan 8.150 nan 0.000 0.451 123 T N -4.761 109.845 114.554 0.087 0.000 2.975 123 T HA 0.323 4.673 4.350 0.000 0.000 0.257 123 T C 0.631 175.452 174.700 0.201 0.000 1.003 123 T CA -0.060 62.102 62.100 0.105 0.000 0.932 123 T CB 0.050 68.955 68.868 0.062 0.000 1.087 123 T HN 0.342 nan 8.240 nan 0.000 0.512 124 R N 1.255 121.869 120.500 0.191 0.000 2.562 124 R HA 0.738 5.078 4.340 0.000 0.000 0.298 124 R C -0.808 175.619 176.300 0.211 0.000 0.961 124 R CA -1.009 55.226 56.100 0.224 0.000 0.881 124 R CB 1.202 31.608 30.300 0.176 0.000 1.159 124 R HN 0.540 nan 8.270 nan 0.000 0.450 128 Q N 2.923 122.668 119.800 -0.091 0.000 2.462 128 Q HA 0.549 4.889 4.340 0.000 0.000 0.285 128 Q C -1.142 174.626 176.000 -0.387 0.000 1.035 128 Q CA -1.013 54.617 55.803 -0.289 0.000 0.799 128 Q CB 2.516 31.068 28.738 -0.310 0.000 1.452 128 Q HN 0.739 nan 8.270 nan 0.000 0.404 129 N N 1.420 119.604 118.700 -0.860 0.000 2.468 129 N HA -0.088 4.652 4.740 0.000 0.000 0.265 129 N C 0.291 175.633 175.510 -0.280 0.000 1.199 129 N CA 0.131 52.855 53.050 -0.544 0.000 0.928 129 N CB 1.618 39.712 38.487 -0.655 0.000 1.059 129 N HN 0.837 nan 8.380 nan 0.000 0.467 130 Q N 2.501 122.211 119.800 -0.150 0.000 2.123 130 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 130 Q C -0.216 175.735 176.000 -0.082 0.000 0.966 130 Q CA 1.030 56.774 55.803 -0.098 0.000 0.845 130 Q CB 0.151 28.854 28.738 -0.058 0.000 0.907 130 Q HN 0.772 nan 8.270 nan 0.000 0.439 131 S N 0.013 115.669 115.700 -0.074 0.000 2.600 131 S HA 0.705 5.175 4.470 0.000 0.000 0.300 131 S C -2.716 171.855 174.600 -0.049 0.000 1.087 131 S CA -1.810 56.362 58.200 -0.047 0.000 0.965 131 S CB 1.360 64.546 63.200 -0.023 0.000 1.089 131 S HN 0.010 nan 8.310 nan 0.000 0.496 132 P HA 0.296 nan 4.420 nan 0.000 0.266 132 P C -1.177 176.128 177.300 0.007 0.000 1.195 132 P CA -0.299 62.794 63.100 -0.011 0.000 0.768 132 P CB 0.230 31.932 31.700 0.003 0.000 0.838 133 L N 4.294 125.533 121.223 0.026 0.000 2.381 133 L HA 0.468 4.808 4.340 0.000 0.000 0.274 133 L C -1.447 175.476 176.870 0.088 0.000 0.988 133 L CA -0.384 54.492 54.840 0.060 0.000 0.824 133 L CB 1.103 43.210 42.059 0.080 0.000 1.263 133 L HN 0.205 nan 8.230 nan 0.000 0.410 134 L N 5.612 126.888 121.223 0.089 0.000 2.329 134 L HA 0.583 4.923 4.340 0.000 0.000 0.279 134 L C -0.780 176.161 176.870 0.119 0.000 1.014 134 L CA -0.786 54.114 54.840 0.101 0.000 0.814 134 L CB 1.941 44.050 42.059 0.083 0.000 1.257 134 L HN 0.415 nan 8.230 nan 0.000 0.424 135 I N 2.689 123.339 120.570 0.133 0.000 2.377 135 I HA 0.327 4.497 4.170 0.000 0.000 0.293 135 I C -0.011 176.197 176.117 0.152 0.000 0.987 135 I CA -0.737 60.656 61.300 0.154 0.000 1.185 135 I CB 1.715 39.788 38.000 0.121 0.000 1.341 135 I HN 0.529 nan 8.210 nan 0.000 0.455 136 K N 4.507 125.007 120.400 0.168 0.000 2.234 136 K HA 0.493 4.813 4.320 0.000 0.000 0.277 136 K C 0.898 177.595 176.600 0.161 0.000 1.038 136 K CA -0.368 55.996 56.287 0.128 0.000 0.888 136 K CB 1.856 34.406 32.500 0.084 0.000 1.091 136 K HN 0.690 nan 8.250 nan 0.000 0.467 137 A N 3.074 125.968 122.820 0.123 0.000 1.948 137 A HA -0.231 4.089 4.320 0.000 0.000 0.220 137 A C 2.087 179.738 177.584 0.112 0.000 1.177 137 A CA 2.274 54.382 52.037 0.118 0.000 0.636 137 A CB -0.526 18.506 19.000 0.055 0.000 0.815 137 A HN 0.820 nan 8.150 nan 0.000 0.449 138 A N -0.410 122.449 122.820 0.065 0.000 2.066 138 A HA -0.087 4.234 4.320 0.000 0.000 0.218 138 A C 1.575 179.151 177.584 -0.013 0.000 1.157 138 A CA 1.558 53.614 52.037 0.031 0.000 0.670 138 A CB -0.450 18.560 19.000 0.016 0.000 0.804 138 A HN 0.430 nan 8.150 nan 0.000 0.453 139 D N -1.461 118.910 120.400 -0.048 0.000 2.309 139 D HA -0.102 4.538 4.640 0.000 0.000 0.212 139 D C 0.109 176.068 176.300 -0.570 0.000 0.968 139 D CA 1.177 55.009 54.000 -0.281 0.000 0.882 139 D CB -0.168 40.441 40.800 -0.318 0.000 0.918 139 D HN 0.680 nan 8.370 nan 0.000 0.503 140 Y N -0.563 119.755 120.300 0.031 0.000 2.706 140 Y HA 0.219 4.769 4.550 0.000 0.000 0.255 140 Y C 0.500 176.476 175.900 0.127 0.000 1.163 140 Y CA -0.445 57.686 58.100 0.051 0.000 1.174 140 Y CB 0.133 38.616 38.460 0.038 0.000 1.200 140 Y HN -0.278 nan 8.280 nan 0.000 0.544 141 S N 0.781 116.573 115.700 0.152 0.000 3.614 141 S HA -0.216 4.254 4.470 0.000 0.000 0.360 141 S C 0.731 175.429 174.600 0.164 0.000 1.023 141 S CA 0.762 59.065 58.200 0.171 0.000 1.114 141 S CB -1.562 61.758 63.200 0.201 0.000 0.907 141 S HN 0.567 nan 8.310 nan 0.000 0.470 142 L N 0.419 121.669 121.223 0.045 0.000 2.640 142 L HA 0.087 4.427 4.340 0.000 0.000 0.230 142 L C 2.332 179.170 176.870 -0.054 0.000 1.123 142 L CA 0.246 55.021 54.840 -0.109 0.000 0.900 142 L CB -0.073 41.914 42.059 -0.121 0.000 1.146 142 L HN 0.444 nan 8.230 nan 0.000 0.484 143 E N 1.179 121.379 120.200 0.001 0.000 2.152 143 E HA -0.154 4.196 4.350 0.000 0.000 0.192 143 E C 1.912 178.511 176.600 -0.003 0.000 0.983 143 E CA 1.280 57.681 56.400 0.002 0.000 0.818 143 E CB 0.021 29.731 29.700 0.016 0.000 0.758 143 E HN 0.326 nan 8.360 nan 0.000 0.467 144 A N 2.003 124.829 122.820 0.010 0.000 1.902 144 A HA -0.011 4.309 4.320 0.000 0.000 0.217 144 A C 2.575 180.158 177.584 -0.002 0.000 1.181 144 A CA 1.874 53.919 52.037 0.014 0.000 0.623 144 A CB -1.368 17.658 19.000 0.043 0.000 0.818 144 A HN 0.424 nan 8.150 nan 0.000 0.443 145 G N 0.128 108.914 108.800 -0.023 0.000 2.446 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 145 G C 1.530 176.396 174.900 -0.057 0.000 1.168 145 G CA 1.214 46.286 45.100 -0.048 0.000 0.771 145 G HN 0.484 nan 8.290 nan 0.000 0.551 146 I N 0.438 120.972 120.570 -0.061 0.000 2.226 146 I HA -0.131 4.039 4.170 0.000 0.000 0.245 146 I C 2.675 178.774 176.117 -0.030 0.000 1.100 146 I CA 1.486 62.758 61.300 -0.045 0.000 1.374 146 I CB -0.147 37.836 38.000 -0.027 0.000 1.057 146 I HN 0.203 nan 8.210 nan 0.000 0.413 147 E N 0.906 121.092 120.200 -0.024 0.000 2.153 147 E HA -0.178 4.172 4.350 0.000 0.000 0.194 147 E C 1.999 178.579 176.600 -0.033 0.000 0.988 147 E CA 1.818 58.205 56.400 -0.022 0.000 0.811 147 E CB -0.204 29.487 29.700 -0.015 0.000 0.746 147 E HN 0.318 nan 8.360 nan 0.000 0.466 148 T N 0.815 115.346 114.554 -0.040 0.000 2.777 148 T HA -0.073 4.277 4.350 0.000 0.000 0.266 148 T C 1.800 176.460 174.700 -0.066 0.000 1.040 148 T CA 1.286 63.345 62.100 -0.068 0.000 1.141 148 T CB -0.223 68.596 68.868 -0.080 0.000 0.868 148 T HN 0.136 nan 8.240 nan 0.000 0.444 149 L N 0.492 121.690 121.223 -0.042 0.000 2.046 149 L HA -0.078 4.263 4.340 0.000 0.000 0.208 149 L C 2.881 179.733 176.870 -0.030 0.000 1.077 149 L CA 1.345 56.166 54.840 -0.031 0.000 0.747 149 L CB -0.536 41.505 42.059 -0.030 0.000 0.896 149 L HN 0.166 nan 8.230 nan 0.000 0.432 150 R N 0.412 120.896 120.500 -0.028 0.000 2.080 150 R HA -0.179 4.162 4.340 0.000 0.000 0.236 150 R C 2.180 178.464 176.300 -0.027 0.000 1.137 150 R CA 1.816 57.902 56.100 -0.023 0.000 0.943 150 R CB -0.147 30.141 30.300 -0.020 0.000 0.846 150 R HN 0.412 nan 8.270 nan 0.000 0.431 151 N N 0.715 119.393 118.700 -0.035 0.000 2.120 151 N HA -0.162 4.578 4.740 0.000 0.000 0.188 151 N C 1.928 177.412 175.510 -0.044 0.000 1.024 151 N CA 1.177 54.204 53.050 -0.039 0.000 0.852 151 N CB -0.202 38.257 38.487 -0.047 0.000 1.003 151 N HN 0.272 nan 8.380 nan 0.000 0.424 152 L N 0.578 121.768 121.223 -0.054 0.000 2.131 152 L HA -0.090 4.250 4.340 0.000 0.000 0.210 152 L C 1.927 178.780 176.870 -0.028 0.000 1.092 152 L CA 0.957 55.767 54.840 -0.050 0.000 0.759 152 L CB -0.241 41.783 42.059 -0.059 0.000 0.903 152 L HN 0.111 nan 8.230 nan 0.000 0.435 153 A N -1.701 121.106 122.820 -0.023 0.000 2.308 153 A HA 0.119 4.439 4.320 0.000 0.000 0.217 153 A C 1.187 178.763 177.584 -0.014 0.000 1.216 153 A CA 0.322 52.351 52.037 -0.014 0.000 0.864 153 A CB 0.024 19.019 19.000 -0.010 0.000 0.902 153 A HN 0.289 nan 8.150 nan 0.000 0.499 154 S N -1.006 114.684 115.700 -0.018 0.000 3.614 154 S HA -0.152 4.318 4.470 0.000 0.000 0.360 154 S C 0.042 174.633 174.600 -0.014 0.000 1.023 154 S CA 0.809 58.999 58.200 -0.016 0.000 1.114 154 S CB -2.054 61.138 63.200 -0.014 0.000 0.907 154 S HN 0.552 nan 8.310 nan 0.000 0.470 155 L N 1.428 122.641 121.223 -0.015 0.000 2.343 155 L HA 0.382 4.722 4.340 0.000 0.000 0.275 155 L C 1.702 178.561 176.870 -0.017 0.000 1.056 155 L CA -0.833 53.998 54.840 -0.015 0.000 0.804 155 L CB 0.585 42.636 42.059 -0.014 0.000 1.203 155 L HN 0.266 nan 8.230 nan 0.000 0.440 156 N N 1.302 119.990 118.700 -0.019 0.000 2.216 156 N HA -0.069 4.672 4.740 0.000 0.000 0.183 156 N C 0.005 175.501 175.510 -0.023 0.000 1.017 156 N CA 0.732 53.769 53.050 -0.021 0.000 0.861 156 N CB 0.219 38.693 38.487 -0.022 0.000 0.986 156 N HN 0.308 nan 8.380 nan 0.000 0.428 157 V N -0.331 119.566 119.914 -0.028 0.000 3.000 157 V HA 0.495 4.615 4.120 0.000 0.000 0.300 157 V C -1.845 174.233 176.094 -0.026 0.000 1.251 157 V CA -0.955 61.327 62.300 -0.029 0.000 0.972 157 V CB 2.055 33.853 31.823 -0.042 0.000 1.065 157 V HN 0.096 nan 8.190 nan 0.000 0.431 158 I N 4.366 124.927 120.570 -0.014 0.000 2.498 158 I HA 0.452 4.623 4.170 0.000 0.000 0.290 158 I C 0.247 176.368 176.117 0.007 0.000 1.032 158 I CA -0.563 60.736 61.300 -0.001 0.000 1.073 158 I CB 2.213 40.218 38.000 0.007 0.000 1.251 158 I HN 0.663 nan 8.210 nan 0.000 0.426 159 S N 2.317 118.028 115.700 0.018 0.000 2.564 159 S HA 0.111 4.581 4.470 0.000 0.000 0.278 159 S C 1.151 175.778 174.600 0.046 0.000 1.333 159 S CA -0.107 58.112 58.200 0.031 0.000 1.048 159 S CB 0.657 63.884 63.200 0.045 0.000 0.900 159 S HN 0.783 nan 8.310 nan 0.000 0.505 160 T N 0.921 115.502 114.554 0.044 0.000 3.086 160 T HA 0.198 4.548 4.350 0.000 0.000 0.250 160 T C 0.462 175.204 174.700 0.070 0.000 1.074 160 T CA -0.134 61.996 62.100 0.050 0.000 0.988 160 T CB -0.176 68.715 68.868 0.037 0.000 0.988 160 T HN 0.483 nan 8.240 nan 0.000 0.530 161 T N 2.366 116.965 114.554 0.076 0.000 2.767 161 T HA 0.597 4.947 4.350 0.000 0.000 0.284 161 T C -0.785 173.981 174.700 0.111 0.000 0.973 161 T CA -0.442 61.711 62.100 0.089 0.000 0.996 161 T CB 1.655 70.569 68.868 0.077 0.000 0.927 161 T HN 0.058 nan 8.240 nan 0.000 0.456 162 V N 7.052 127.045 119.914 0.132 0.000 2.447 162 V HA 0.335 4.455 4.120 0.000 0.000 0.292 162 V C -2.401 173.798 176.094 0.176 0.000 1.021 162 V CA -2.150 60.255 62.300 0.175 0.000 0.850 162 V CB 1.617 33.569 31.823 0.215 0.000 1.005 162 V HN 0.662 nan 8.190 nan 0.000 0.426 163 P HA 0.270 nan 4.420 nan 0.000 0.271 163 P C -0.841 176.582 177.300 0.206 0.000 1.216 163 P CA 0.060 63.247 63.100 0.146 0.000 0.776 163 P CB 0.910 32.671 31.700 0.103 0.000 0.881 164 V N 3.422 123.454 119.914 0.197 0.000 2.709 164 V HA 0.432 4.552 4.120 0.000 0.000 0.308 164 V C -0.500 175.717 176.094 0.204 0.000 1.062 164 V CA -0.413 62.047 62.300 0.266 0.000 0.901 164 V CB 2.364 34.358 31.823 0.285 0.000 1.003 164 V HN 0.501 nan 8.190 nan 0.000 0.425 165 D N 3.451 123.990 120.400 0.232 0.000 2.732 165 D HA 0.697 5.337 4.640 0.000 0.000 0.229 165 D C -1.351 175.066 176.300 0.194 0.000 1.152 165 D CA -0.023 54.029 54.000 0.088 0.000 0.854 165 D CB 3.050 43.912 40.800 0.104 0.000 1.590 165 D HN 0.433 nan 8.370 nan 0.000 0.468 166 F N -1.477 118.448 119.950 -0.042 0.000 2.641 166 F HA 0.652 5.179 4.527 0.000 0.000 0.308 166 F C -1.577 173.911 175.800 -0.519 0.000 1.105 166 F CA -1.021 56.810 58.000 -0.280 0.000 0.964 166 F CB 1.135 40.045 39.000 -0.150 0.000 1.294 166 F HN -0.009 nan 8.300 nan 0.000 0.442 167 V N 3.805 123.241 119.914 -0.795 0.000 2.482 167 V HA 0.545 4.665 4.120 0.000 0.000 0.295 167 V C -0.585 175.189 176.094 -0.533 0.000 1.026 167 V CA -0.589 61.309 62.300 -0.670 0.000 0.856 167 V CB 1.531 32.925 31.823 -0.715 0.000 1.001 167 V HN 0.763 nan 8.190 nan 0.000 0.424 168 L N 4.819 125.797 121.223 -0.409 0.000 2.346 168 L HA 0.700 5.040 4.340 0.000 0.000 0.274 168 L C -1.177 175.383 176.870 -0.517 0.000 1.007 168 L CA -0.435 54.208 54.840 -0.329 0.000 0.818 168 L CB 2.043 44.016 42.059 -0.142 0.000 1.284 168 L HN 0.425 nan 8.230 nan 0.000 0.424 169 F N 1.264 121.104 119.950 -0.184 0.000 2.477 169 F HA 0.501 5.029 4.527 0.001 0.000 0.335 169 F C -0.549 175.127 175.800 -0.207 0.000 1.130 169 F CA -0.528 57.416 58.000 -0.093 0.000 0.948 169 F CB 1.290 40.265 39.000 -0.042 0.000 1.154 169 F HN 0.187 nan 8.300 nan 0.000 0.439 170 Y N 1.802 122.185 120.300 0.139 0.000 2.409 170 Y HA 0.479 5.029 4.550 0.000 0.000 0.339 170 Y C 0.037 176.088 175.900 0.251 0.000 1.033 170 Y CA -0.795 57.383 58.100 0.131 0.000 1.094 170 Y CB 1.604 40.048 38.460 -0.026 0.000 1.210 170 Y HN 0.411 nan 8.280 nan 0.000 0.456 171 E N 1.750 122.206 120.200 0.426 0.000 2.210 171 E HA 0.577 4.927 4.350 0.000 0.000 0.266 171 E C -0.951 175.803 176.600 0.258 0.000 0.883 171 E CA -0.804 55.793 56.400 0.328 0.000 0.761 171 E CB 2.199 32.000 29.700 0.169 0.000 1.156 171 E HN 0.746 nan 8.360 nan 0.000 0.412 172 A N 4.083 126.960 122.820 0.094 0.000 2.351 172 A HA 0.440 4.760 4.320 0.000 0.000 0.257 172 A C -2.157 175.379 177.584 -0.079 0.000 1.087 172 A CA -1.131 50.772 52.037 -0.223 0.000 0.798 172 A CB -0.300 18.483 19.000 -0.362 0.000 1.033 172 A HN 0.297 nan 8.150 nan 0.000 0.488 173 P HA 0.343 nan 4.420 nan 0.000 0.260 173 P C 0.192 177.472 177.300 -0.033 0.000 1.172 173 P CA 1.480 64.553 63.100 -0.046 0.000 0.760 173 P CB -0.030 31.637 31.700 -0.054 0.000 0.773 174 H N 0.000 119.062 119.070 -0.013 0.000 2.539 174 H HA 0.000 4.556 4.556 0.000 0.000 0.296 174 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 174 H CB 0.000 29.764 29.762 0.004 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496