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 3f6s_1_G DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.709 174.600 0.181 0.000 1.055 2 S CA 0.000 58.337 58.200 0.228 0.000 1.107 2 S CB 0.000 63.285 63.200 0.142 0.000 0.593 3 K N 1.646 122.109 120.400 0.105 0.000 2.234 3 K HA 0.661 4.980 4.320 -0.001 0.000 0.277 3 K C -0.976 175.749 176.600 0.208 0.000 1.038 3 K CA -0.638 55.727 56.287 0.129 0.000 0.888 3 K CB 1.399 33.912 32.500 0.022 0.000 1.091 3 K HN 0.337 nan 8.250 nan 0.000 0.467 4 V N 3.917 123.952 119.914 0.202 0.000 2.581 4 V HA 0.381 4.500 4.120 -0.001 0.000 0.303 4 V C -0.777 175.342 176.094 0.042 0.000 1.041 4 V CA -1.099 61.261 62.300 0.099 0.000 0.907 4 V CB 1.600 33.416 31.823 -0.012 0.000 0.994 4 V HN 0.561 nan 8.190 nan 0.000 0.442 5 L N 6.004 127.082 121.223 -0.242 0.000 2.319 5 L HA 0.642 4.981 4.340 -0.001 0.000 0.281 5 L C -0.656 176.062 176.870 -0.252 0.000 1.005 5 L CA 0.095 54.642 54.840 -0.490 0.000 0.828 5 L CB 1.159 42.499 42.059 -1.199 0.000 1.227 5 L HN 0.571 nan 8.230 nan 0.000 0.415 6 I N 6.555 127.086 120.570 -0.064 0.000 2.307 6 I HA 0.331 4.500 4.170 -0.001 0.000 0.287 6 I C -0.608 175.635 176.117 0.211 0.000 1.054 6 I CA -0.790 60.579 61.300 0.114 0.000 1.218 6 I CB 1.188 39.322 38.000 0.224 0.000 1.398 6 I HN 0.291 nan 8.210 nan 0.000 0.475 7 V N 7.140 127.132 119.914 0.131 0.000 2.394 7 V HA 0.498 4.618 4.120 -0.001 0.000 0.282 7 V C -0.259 176.054 176.094 0.366 0.000 1.031 7 V CA -0.595 61.809 62.300 0.174 0.000 0.881 7 V CB 0.881 32.770 31.823 0.111 0.000 0.982 7 V HN 0.566 nan 8.190 nan 0.000 0.451 8 F N 1.311 121.395 119.950 0.222 0.000 2.599 8 F HA 0.945 5.473 4.527 0.001 0.000 0.311 8 F C 0.155 176.090 175.800 0.224 0.000 1.076 8 F CA -1.098 57.014 58.000 0.188 0.000 0.937 8 F CB 2.034 41.148 39.000 0.190 0.000 1.282 8 F HN 0.591 nan 8.300 nan 0.000 0.460 9 G N 1.070 110.047 108.800 0.295 0.000 2.533 9 G HA2 0.493 4.452 3.960 -0.001 0.000 0.310 9 G HA3 0.493 4.452 3.960 -0.001 0.000 0.310 9 G C -1.681 173.373 174.900 0.257 0.000 1.266 9 G CA -0.710 44.517 45.100 0.212 0.000 0.967 9 G HN 0.788 nan 8.290 nan 0.000 0.493 10 S N 1.295 117.176 115.700 0.303 0.000 2.521 10 S HA 0.604 5.074 4.470 -0.001 0.000 0.295 10 S C 0.764 175.479 174.600 0.192 0.000 1.098 10 S CA -0.573 57.803 58.200 0.295 0.000 0.999 10 S CB 1.943 65.360 63.200 0.362 0.000 1.034 10 S HN 0.352 nan 8.310 nan 0.000 0.483 11 S N 1.528 117.344 115.700 0.194 0.000 2.505 11 S HA 0.108 4.578 4.470 -0.001 0.000 0.216 11 S C 1.167 175.845 174.600 0.130 0.000 1.018 11 S CA 0.549 58.791 58.200 0.070 0.000 0.911 11 S CB 0.517 63.603 63.200 -0.191 0.000 0.818 11 S HN 0.912 nan 8.310 nan 0.000 0.497 12 T N -2.669 112.011 114.554 0.210 0.000 3.332 12 T HA 0.484 4.834 4.350 -0.001 0.000 0.304 12 T C 1.097 175.876 174.700 0.131 0.000 0.971 12 T CA 0.592 62.791 62.100 0.166 0.000 0.954 12 T CB 0.520 69.506 68.868 0.196 0.000 1.175 12 T HN 0.386 nan 8.240 nan 0.000 0.519 13 G N 1.910 110.795 108.800 0.141 0.000 2.176 13 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 13 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 13 G C 0.900 175.844 174.900 0.073 0.000 0.979 13 G CA 0.301 45.466 45.100 0.107 0.000 0.641 13 G HN 0.476 nan 8.290 nan 0.000 0.530 14 N N 0.400 119.153 118.700 0.088 0.000 2.109 14 N HA -0.024 4.715 4.740 -0.001 0.000 0.188 14 N C 2.293 177.833 175.510 0.050 0.000 1.034 14 N CA 1.904 54.987 53.050 0.055 0.000 0.846 14 N CB -0.662 37.855 38.487 0.051 0.000 1.010 14 N HN 0.387 nan 8.380 nan 0.000 0.425 15 T N 0.942 115.555 114.554 0.098 0.000 2.821 15 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 15 T C 1.732 176.459 174.700 0.046 0.000 1.046 15 T CA 0.972 63.165 62.100 0.156 0.000 1.139 15 T CB -0.069 68.912 68.868 0.188 0.000 0.871 15 T HN 0.354 nan 8.240 nan 0.000 0.454 16 E N 0.732 120.882 120.200 -0.083 0.000 2.085 16 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 16 E C 2.364 178.754 176.600 -0.351 0.000 0.994 16 E CA 1.387 57.475 56.400 -0.520 0.000 0.801 16 E CB -0.168 29.445 29.700 -0.145 0.000 0.743 16 E HN 0.422 nan 8.360 nan 0.000 0.453 17 S N -0.015 115.599 115.700 -0.144 0.000 2.368 17 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 17 S C 2.000 176.523 174.600 -0.127 0.000 1.030 17 S CA 1.217 59.354 58.200 -0.104 0.000 0.999 17 S CB -0.376 62.798 63.200 -0.045 0.000 0.844 17 S HN 0.358 nan 8.310 nan 0.000 0.459 18 I N 1.859 122.357 120.570 -0.119 0.000 2.226 18 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 18 I C 2.994 178.917 176.117 -0.323 0.000 1.100 18 I CA 1.196 62.381 61.300 -0.193 0.000 1.374 18 I CB -0.875 37.031 38.000 -0.157 0.000 1.057 18 I HN 0.428 nan 8.210 nan 0.000 0.413 19 A N 0.393 123.038 122.820 -0.292 0.000 1.902 19 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 19 A C 2.279 179.738 177.584 -0.209 0.000 1.181 19 A CA 1.666 53.542 52.037 -0.269 0.000 0.623 19 A CB -0.651 18.169 19.000 -0.301 0.000 0.818 19 A HN 0.460 nan 8.150 nan 0.000 0.443 20 Q N -0.995 118.679 119.800 -0.210 0.000 2.084 20 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 20 Q C 2.215 178.158 176.000 -0.094 0.000 0.978 20 Q CA 1.711 57.442 55.803 -0.120 0.000 0.844 20 Q CB -0.126 28.552 28.738 -0.099 0.000 0.898 20 Q HN 0.446 nan 8.270 nan 0.000 0.426 21 K N 0.956 121.288 120.400 -0.113 0.000 2.057 21 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 21 K C 1.759 178.305 176.600 -0.090 0.000 1.049 21 K CA 1.262 57.495 56.287 -0.090 0.000 0.931 21 K CB -0.464 31.979 32.500 -0.095 0.000 0.714 21 K HN 0.161 nan 8.250 nan 0.000 0.440 22 L N 0.506 121.645 121.223 -0.140 0.000 2.046 22 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 22 L C 2.557 179.387 176.870 -0.067 0.000 1.077 22 L CA 1.851 56.618 54.840 -0.122 0.000 0.747 22 L CB -0.506 41.424 42.059 -0.215 0.000 0.896 22 L HN 0.387 nan 8.230 nan 0.000 0.432 23 E N 0.431 120.598 120.200 -0.055 0.000 2.058 23 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 23 E C 2.086 178.683 176.600 -0.004 0.000 0.997 23 E CA 1.718 58.109 56.400 -0.014 0.000 0.801 23 E CB -0.059 29.640 29.700 -0.001 0.000 0.746 23 E HN 0.485 nan 8.360 nan 0.000 0.450 24 E N 0.362 120.552 120.200 -0.016 0.000 2.023 24 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 24 E C 2.310 178.909 176.600 -0.001 0.000 1.003 24 E CA 1.575 57.971 56.400 -0.007 0.000 0.809 24 E CB -0.184 29.506 29.700 -0.015 0.000 0.755 24 E HN 0.379 nan 8.360 nan 0.000 0.449 25 L N 0.604 121.821 121.223 -0.010 0.000 2.083 25 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 25 L C 2.648 179.527 176.870 0.015 0.000 1.083 25 L CA 0.825 55.663 54.840 -0.003 0.000 0.752 25 L CB -0.341 41.709 42.059 -0.014 0.000 0.899 25 L HN 0.258 nan 8.230 nan 0.000 0.433 26 I N -0.065 120.513 120.570 0.013 0.000 2.353 26 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 26 I C 2.808 179.004 176.117 0.131 0.000 1.119 26 I CA 0.954 62.280 61.300 0.043 0.000 1.417 26 I CB -0.386 37.604 38.000 -0.016 0.000 1.078 26 I HN 0.188 nan 8.210 nan 0.000 0.421 27 A N 0.894 123.764 122.820 0.083 0.000 1.933 27 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 27 A C 2.468 180.080 177.584 0.046 0.000 1.175 27 A CA 1.712 53.795 52.037 0.077 0.000 0.628 27 A CB -0.705 18.323 19.000 0.047 0.000 0.814 27 A HN 0.426 nan 8.150 nan 0.000 0.444 28 A N -0.794 122.047 122.820 0.035 0.000 2.178 28 A HA 0.202 4.521 4.320 -0.001 0.000 0.218 28 A C 1.979 179.572 177.584 0.014 0.000 1.157 28 A CA 1.476 53.523 52.037 0.016 0.000 0.689 28 A CB -0.811 18.196 19.000 0.012 0.000 0.787 28 A HN 0.759 nan 8.150 nan 0.000 0.465 29 G N -1.798 107.034 108.800 0.053 0.000 3.088 29 G HA2 0.403 4.362 3.960 -0.001 0.000 0.217 29 G HA3 0.403 4.362 3.960 -0.001 0.000 0.217 29 G C 0.913 175.731 174.900 -0.137 0.000 1.159 29 G CA 0.434 45.565 45.100 0.052 0.000 0.760 29 G HN 1.557 nan 8.290 nan 0.000 0.550 30 G N 0.470 109.167 108.800 -0.172 0.000 2.325 30 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.248 30 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.248 30 G C -0.328 174.243 174.900 -0.548 0.000 1.108 30 G CA -0.245 44.668 45.100 -0.312 0.000 0.881 30 G HN 0.629 nan 8.290 nan 0.000 0.494 31 H N -0.719 118.351 119.070 0.001 0.000 2.928 31 H HA 0.512 5.067 4.556 -0.002 0.000 0.371 31 H C -0.660 174.678 175.328 0.017 0.000 1.186 31 H CA -0.757 55.295 56.048 0.007 0.000 1.134 31 H CB 1.795 31.561 29.762 0.007 0.000 1.824 31 H HN 0.276 nan 8.280 nan 0.000 0.554 32 E N 1.402 121.694 120.200 0.154 0.000 2.115 32 E HA 0.358 4.707 4.350 -0.001 0.000 0.282 32 E C -0.525 176.155 176.600 0.133 0.000 0.987 32 E CA -0.457 56.008 56.400 0.108 0.000 0.797 32 E CB 1.481 31.225 29.700 0.074 0.000 1.086 32 E HN 0.180 nan 8.360 nan 0.000 0.397 33 V N 2.841 122.823 119.914 0.114 0.000 2.612 33 V HA 0.507 4.626 4.120 -0.001 0.000 0.301 33 V C 0.135 176.303 176.094 0.124 0.000 1.046 33 V CA -0.712 61.654 62.300 0.110 0.000 0.946 33 V CB 2.059 33.925 31.823 0.072 0.000 1.003 33 V HN 0.646 nan 8.190 nan 0.000 0.459 34 T N 4.742 119.375 114.554 0.132 0.000 2.824 34 T HA 0.553 4.902 4.350 -0.001 0.000 0.282 34 T C -0.960 173.793 174.700 0.088 0.000 0.993 34 T CA -0.323 61.853 62.100 0.126 0.000 0.967 34 T CB 1.388 70.374 68.868 0.197 0.000 0.960 34 T HN 0.305 nan 8.240 nan 0.000 0.441 35 L N 4.127 125.424 121.223 0.123 0.000 2.280 35 L HA 0.576 4.916 4.340 -0.001 0.000 0.287 35 L C -0.896 176.104 176.870 0.216 0.000 1.023 35 L CA -0.565 54.396 54.840 0.201 0.000 0.819 35 L CB 0.913 43.093 42.059 0.202 0.000 1.212 35 L HN 0.553 nan 8.230 nan 0.000 0.420 36 L N 5.039 126.381 121.223 0.199 0.000 2.349 36 L HA 0.463 4.802 4.340 -0.001 0.000 0.278 36 L C -0.362 176.367 176.870 -0.235 0.000 0.996 36 L CA -0.522 54.337 54.840 0.031 0.000 0.825 36 L CB 1.571 43.614 42.059 -0.027 0.000 1.243 36 L HN 0.606 nan 8.230 nan 0.000 0.412 37 N N 2.803 121.282 118.700 -0.368 0.000 2.513 37 N HA 0.097 4.836 4.740 -0.001 0.000 0.268 37 N C 0.699 175.960 175.510 -0.414 0.000 1.180 37 N CA 0.516 53.099 53.050 -0.778 0.000 0.948 37 N CB 2.058 40.312 38.487 -0.388 0.000 1.083 37 N HN 0.799 nan 8.380 nan 0.000 0.455 38 A N 3.658 126.241 122.820 -0.396 0.000 2.067 38 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 38 A C 1.957 179.469 177.584 -0.121 0.000 1.158 38 A CA 1.599 53.538 52.037 -0.164 0.000 0.661 38 A CB -0.439 18.531 19.000 -0.049 0.000 0.801 38 A HN 0.766 nan 8.150 nan 0.000 0.452 39 A N -0.371 122.371 122.820 -0.129 0.000 2.066 39 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 39 A C 1.382 178.925 177.584 -0.067 0.000 1.157 39 A CA 1.495 53.483 52.037 -0.081 0.000 0.670 39 A CB -0.180 18.780 19.000 -0.066 0.000 0.804 39 A HN 0.434 nan 8.150 nan 0.000 0.453 40 D N -0.350 120.002 120.400 -0.080 0.000 2.369 40 D HA 0.329 4.968 4.640 -0.001 0.000 0.211 40 D C 0.702 176.975 176.300 -0.045 0.000 1.077 40 D CA 0.588 54.557 54.000 -0.051 0.000 0.842 40 D CB 0.164 40.939 40.800 -0.041 0.000 0.947 40 D HN 0.400 nan 8.370 nan 0.000 0.509 41 A N 0.411 123.196 122.820 -0.059 0.000 2.322 41 A HA 0.498 4.818 4.320 -0.001 0.000 0.269 41 A C 0.243 177.810 177.584 -0.029 0.000 1.094 41 A CA -0.122 51.889 52.037 -0.043 0.000 0.807 41 A CB 0.719 19.689 19.000 -0.051 0.000 1.047 41 A HN -0.033 nan 8.150 nan 0.000 0.487 42 S N 0.342 116.033 115.700 -0.015 0.000 2.659 42 S HA 0.488 4.957 4.470 -0.001 0.000 0.312 42 S C 1.045 175.643 174.600 -0.003 0.000 1.114 42 S CA -0.011 58.183 58.200 -0.010 0.000 1.063 42 S CB 1.615 64.813 63.200 -0.003 0.000 0.996 42 S HN 1.124 nan 8.310 nan 0.000 0.478 43 A N 2.448 125.265 122.820 -0.005 0.000 1.883 43 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 43 A C 1.053 178.639 177.584 0.004 0.000 1.186 43 A CA 1.156 53.196 52.037 0.004 0.000 0.624 43 A CB -0.507 18.494 19.000 0.002 0.000 0.822 43 A HN 0.713 nan 8.150 nan 0.000 0.444 44 E N 0.793 120.994 120.200 0.000 0.000 2.585 44 E HA 0.008 4.357 4.350 -0.001 0.000 0.252 44 E C -0.031 176.574 176.600 0.010 0.000 0.981 44 E CA 0.721 57.122 56.400 0.002 0.000 0.943 44 E CB -0.974 28.726 29.700 -0.001 0.000 0.923 44 E HN 0.473 nan 8.360 nan 0.000 0.486 45 N N 2.422 121.128 118.700 0.010 0.000 2.710 45 N HA -0.275 4.465 4.740 -0.001 0.000 0.249 45 N C 0.421 175.956 175.510 0.041 0.000 1.059 45 N CA 0.493 53.556 53.050 0.021 0.000 0.720 45 N CB -0.877 37.622 38.487 0.019 0.000 0.983 45 N HN 0.478 nan 8.380 nan 0.000 0.544 46 L N -0.599 120.645 121.223 0.034 0.000 2.201 46 L HA 0.050 4.390 4.340 -0.001 0.000 0.212 46 L C 1.983 178.906 176.870 0.088 0.000 1.105 46 L CA 2.108 56.976 54.840 0.046 0.000 0.775 46 L CB -0.097 41.972 42.059 0.017 0.000 0.913 46 L HN 0.397 nan 8.230 nan 0.000 0.440 47 A N -1.799 121.073 122.820 0.086 0.000 2.238 47 A HA 0.081 4.400 4.320 -0.001 0.000 0.210 47 A C 0.360 178.077 177.584 0.222 0.000 1.179 47 A CA -0.190 51.936 52.037 0.147 0.000 0.827 47 A CB -0.605 18.429 19.000 0.057 0.000 0.856 47 A HN 0.398 nan 8.150 nan 0.000 0.488 48 D N 0.248 120.727 120.400 0.133 0.000 2.581 48 D HA 0.342 4.981 4.640 -0.001 0.000 0.238 48 D C 1.355 177.649 176.300 -0.010 0.000 1.145 48 D CA 1.978 56.012 54.000 0.058 0.000 0.866 48 D CB 0.153 40.971 40.800 0.030 0.000 1.151 48 D HN 0.467 nan 8.370 nan 0.000 0.500 49 G N 1.481 110.236 108.800 -0.075 0.000 2.217 49 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.246 49 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.246 49 G C -0.031 174.680 174.900 -0.314 0.000 0.990 49 G CA -0.270 44.694 45.100 -0.226 0.000 0.627 49 G HN 0.482 nan 8.290 nan 0.000 0.522 50 Y N 1.144 121.435 120.300 -0.016 0.000 2.334 50 Y HA 0.502 5.052 4.550 -0.001 0.000 0.328 50 Y C 1.212 177.097 175.900 -0.024 0.000 1.130 50 Y CA -0.369 57.717 58.100 -0.022 0.000 1.163 50 Y CB 1.202 39.640 38.460 -0.037 0.000 1.207 50 Y HN -0.009 nan 8.280 nan 0.000 0.471 51 D N 1.594 122.074 120.400 0.134 0.000 2.271 51 D HA 0.192 4.832 4.640 -0.001 0.000 0.206 51 D C -0.048 176.277 176.300 0.042 0.000 0.967 51 D CA 0.670 54.707 54.000 0.062 0.000 0.867 51 D CB 0.535 41.361 40.800 0.042 0.000 0.960 51 D HN 0.498 nan 8.370 nan 0.000 0.509 52 A N 0.509 123.357 122.820 0.046 0.000 2.488 52 A HA 0.507 4.827 4.320 -0.001 0.000 0.295 52 A C -1.093 176.445 177.584 -0.077 0.000 1.045 52 A CA -0.559 51.467 52.037 -0.019 0.000 0.703 52 A CB 1.669 20.637 19.000 -0.054 0.000 1.271 52 A HN -0.109 nan 8.150 nan 0.000 0.400 53 V N 2.942 122.762 119.914 -0.156 0.000 2.459 53 V HA 0.532 4.651 4.120 -0.001 0.000 0.295 53 V C -0.331 175.541 176.094 -0.369 0.000 1.029 53 V CA -0.424 61.658 62.300 -0.363 0.000 0.874 53 V CB 1.448 32.929 31.823 -0.570 0.000 0.985 53 V HN 0.741 nan 8.190 nan 0.000 0.438 54 L N 4.799 125.849 121.223 -0.287 0.000 2.313 54 L HA 0.598 4.938 4.340 -0.001 0.000 0.283 54 L C -1.081 175.746 176.870 -0.073 0.000 1.013 54 L CA -0.221 54.613 54.840 -0.010 0.000 0.816 54 L CB 1.425 43.652 42.059 0.281 0.000 1.236 54 L HN 0.485 nan 8.230 nan 0.000 0.419 55 F N 1.086 121.172 119.950 0.226 0.000 2.411 55 F HA 0.578 5.104 4.527 -0.001 0.000 0.352 55 F C 0.906 176.464 175.800 -0.403 0.000 1.123 55 F CA -0.592 57.505 58.000 0.161 0.000 1.044 55 F CB 1.893 41.139 39.000 0.411 0.000 1.135 55 F HN 0.430 nan 8.300 nan 0.000 0.461 56 G N 1.547 110.041 108.800 -0.510 0.000 2.416 56 G HA2 0.523 4.482 3.960 -0.001 0.000 0.329 56 G HA3 0.523 4.482 3.960 -0.001 0.000 0.329 56 G C -1.886 172.609 174.900 -0.674 0.000 1.173 56 G CA -0.650 43.658 45.100 -1.319 0.000 0.929 56 G HN 0.829 nan 8.290 nan 0.000 0.475 57 C N 2.655 121.519 119.300 -0.727 0.000 2.817 57 C HA 0.678 5.137 4.460 -0.001 0.000 0.385 57 C C 0.424 175.198 174.990 -0.360 0.000 1.050 57 C CA -0.669 57.953 59.018 -0.660 0.000 1.245 57 C CB 0.116 27.042 27.740 -1.357 0.000 1.706 57 C HN 1.054 nan 8.230 nan 0.000 0.488 58 S N 4.398 120.034 115.700 -0.106 0.000 2.614 58 S HA 0.712 5.182 4.470 -0.001 0.000 0.265 58 S C 0.171 174.695 174.600 -0.127 0.000 1.303 58 S CA -0.022 58.133 58.200 -0.075 0.000 1.000 58 S CB 1.288 64.573 63.200 0.141 0.000 0.935 58 S HN 1.765 nan 8.310 nan 0.000 0.551 59 A N 1.164 123.726 122.820 -0.431 0.000 2.290 59 A HA 0.615 4.934 4.320 -0.001 0.000 0.310 59 A C -1.188 175.914 177.584 -0.803 0.000 1.202 59 A CA -0.816 50.947 52.037 -0.456 0.000 0.837 59 A CB -0.154 18.582 19.000 -0.439 0.000 1.139 59 A HN 0.841 nan 8.150 nan 0.000 0.509 60 W N 2.150 123.328 121.300 -0.202 0.000 2.604 60 W HA 0.459 5.119 4.660 -0.000 0.000 0.302 60 W C 0.963 177.397 176.519 -0.141 0.000 1.013 60 W CA -0.199 57.034 57.345 -0.186 0.000 1.338 60 W CB 1.400 30.785 29.460 -0.125 0.000 1.233 60 W HN 0.866 nan 8.180 nan 0.000 0.390 61 G N 1.709 110.493 108.800 -0.027 0.000 2.408 61 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 61 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 61 G C 1.074 176.026 174.900 0.086 0.000 1.150 61 G CA 0.896 46.018 45.100 0.037 0.000 0.776 61 G HN 0.212 nan 8.290 nan 0.000 0.542 62 M N 0.095 119.760 119.600 0.109 0.000 1.981 62 M HA 0.255 4.735 4.480 -0.001 0.000 0.168 62 M C 1.909 178.255 176.300 0.076 0.000 1.029 62 M CA -0.170 55.190 55.300 0.101 0.000 1.327 62 M CB -0.981 31.688 32.600 0.116 0.000 0.947 62 M HN 0.263 nan 8.290 nan 0.000 0.663 63 E N 0.400 120.635 120.200 0.059 0.000 2.434 63 E HA -0.261 4.089 4.350 -0.001 0.000 0.245 63 E C -0.267 176.345 176.600 0.020 0.000 1.097 63 E CA 1.917 58.335 56.400 0.030 0.000 1.123 63 E CB -0.506 29.203 29.700 0.014 0.000 0.977 63 E HN 0.544 nan 8.360 nan 0.000 0.480 64 D N 0.588 121.000 120.400 0.020 0.000 2.425 64 D HA 0.045 4.684 4.640 -0.001 0.000 0.247 64 D C 0.033 176.346 176.300 0.021 0.000 1.147 64 D CA 0.150 54.153 54.000 0.004 0.000 0.879 64 D CB 0.445 41.233 40.800 -0.021 0.000 1.179 64 D HN 0.110 nan 8.370 nan 0.000 0.456 65 L N 2.340 123.565 121.223 0.004 0.000 2.985 65 L HA -0.105 4.234 4.340 -0.001 0.000 0.292 65 L C 1.485 178.350 176.870 -0.009 0.000 1.329 65 L CA 0.219 55.059 54.840 0.000 0.000 1.201 65 L CB -1.198 40.859 42.059 -0.003 0.000 1.455 65 L HN 0.571 nan 8.230 nan 0.000 0.432 66 E N 0.622 120.823 120.200 0.002 0.000 3.820 66 E HA -0.323 4.026 4.350 -0.001 0.000 0.244 66 E C 0.402 177.000 176.600 -0.003 0.000 0.698 66 E CA 1.905 58.300 56.400 -0.008 0.000 0.976 66 E CB -0.180 29.486 29.700 -0.056 0.000 1.529 66 E HN 0.685 nan 8.360 nan 0.000 0.419 67 M N 0.101 119.695 119.600 -0.009 0.000 2.573 67 M HA 0.198 4.678 4.480 -0.001 0.000 0.309 67 M C 0.044 176.395 176.300 0.086 0.000 1.202 67 M CA -0.699 54.600 55.300 -0.002 0.000 0.975 67 M CB 1.456 34.024 32.600 -0.054 0.000 1.600 67 M HN -0.083 nan 8.290 nan 0.000 0.479 68 Q N 2.065 121.948 119.800 0.138 0.000 2.262 68 Q HA -0.109 4.230 4.340 -0.001 0.000 0.298 68 Q C 0.081 176.074 176.000 -0.012 0.000 1.083 68 Q CA 0.670 56.498 55.803 0.042 0.000 0.962 68 Q CB 0.489 29.303 28.738 0.127 0.000 1.104 68 Q HN 0.654 nan 8.270 nan 0.000 0.376 69 D N 3.409 123.725 120.400 -0.140 0.000 3.348 69 D HA -0.283 4.356 4.640 -0.001 0.000 0.303 69 D C 0.721 177.000 176.300 -0.035 0.000 1.138 69 D CA 2.408 56.345 54.000 -0.106 0.000 1.017 69 D CB 0.181 40.885 40.800 -0.160 0.000 1.037 69 D HN 0.671 nan 8.370 nan 0.000 0.525 70 D N -1.378 119.010 120.400 -0.021 0.000 2.224 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.205 70 D C 1.998 178.310 176.300 0.020 0.000 0.965 70 D CA 0.223 54.215 54.000 -0.014 0.000 0.852 70 D CB -0.369 40.416 40.800 -0.025 0.000 0.947 70 D HN 0.288 nan 8.370 nan 0.000 0.494 71 F N 1.017 120.937 119.950 -0.050 0.000 2.367 71 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 71 F C 1.981 177.762 175.800 -0.032 0.000 1.094 71 F CA 0.304 58.286 58.000 -0.029 0.000 1.409 71 F CB 0.137 39.109 39.000 -0.047 0.000 1.064 71 F HN -0.137 nan 8.300 nan 0.000 0.528 72 L N -0.227 121.056 121.223 0.100 0.000 2.056 72 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 72 L C 2.376 179.235 176.870 -0.019 0.000 1.078 72 L CA 1.936 56.807 54.840 0.052 0.000 0.749 72 L CB -1.226 40.852 42.059 0.031 0.000 0.901 72 L HN 0.023 nan 8.230 nan 0.000 0.433 73 S N -0.194 115.479 115.700 -0.046 0.000 2.370 73 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 73 S C 1.827 176.369 174.600 -0.097 0.000 1.033 73 S CA 1.639 59.801 58.200 -0.062 0.000 1.011 73 S CB -0.672 62.495 63.200 -0.056 0.000 0.852 73 S HN 0.449 nan 8.310 nan 0.000 0.457 74 L N 0.970 122.096 121.223 -0.161 0.000 2.005 74 L HA 0.062 4.401 4.340 -0.001 0.000 0.207 74 L C 1.973 178.719 176.870 -0.207 0.000 1.072 74 L CA 1.642 56.367 54.840 -0.192 0.000 0.744 74 L CB -1.042 40.820 42.059 -0.328 0.000 0.895 74 L HN 0.268 nan 8.230 nan 0.000 0.433 75 F N 0.920 120.485 119.950 -0.642 0.000 2.120 75 F HA -0.245 4.282 4.527 -0.001 0.000 0.300 75 F C 2.359 177.816 175.800 -0.571 0.000 1.095 75 F CA 2.070 59.475 58.000 -0.991 0.000 1.249 75 F CB -0.290 38.264 39.000 -0.742 0.000 0.995 75 F HN 0.283 nan 8.300 nan 0.000 0.480 76 E N -0.439 119.598 120.200 -0.272 0.000 2.338 76 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 76 E C 0.802 177.285 176.600 -0.196 0.000 1.007 76 E CA 0.978 57.238 56.400 -0.233 0.000 0.849 76 E CB -0.141 29.502 29.700 -0.094 0.000 0.774 76 E HN 0.569 nan 8.360 nan 0.000 0.506 77 E N -0.375 119.742 120.200 -0.138 0.000 2.815 77 E HA 0.052 4.401 4.350 -0.001 0.000 0.211 77 E C 0.212 176.829 176.600 0.028 0.000 1.004 77 E CA -0.361 56.004 56.400 -0.058 0.000 1.173 77 E CB 0.285 29.964 29.700 -0.036 0.000 1.163 77 E HN 0.108 nan 8.360 nan 0.000 0.449 78 F N 2.341 122.111 119.950 -0.300 0.000 2.202 78 F HA -0.167 4.359 4.527 -0.002 0.000 0.301 78 F C 1.971 177.669 175.800 -0.170 0.000 1.082 78 F CA 1.507 59.333 58.000 -0.289 0.000 1.313 78 F CB -0.192 38.530 39.000 -0.463 0.000 1.024 78 F HN 0.225 nan 8.300 nan 0.000 0.495 79 D N -0.952 119.456 120.400 0.014 0.000 2.338 79 D HA -0.093 4.546 4.640 -0.001 0.000 0.239 79 D C 1.595 177.882 176.300 -0.023 0.000 1.095 79 D CA 0.455 54.443 54.000 -0.020 0.000 0.888 79 D CB -0.482 40.302 40.800 -0.028 0.000 0.899 79 D HN 0.251 nan 8.370 nan 0.000 0.525 80 R N -0.382 120.107 120.500 -0.019 0.000 2.344 80 R HA 0.323 4.662 4.340 -0.001 0.000 0.209 80 R C 1.992 178.283 176.300 -0.016 0.000 0.886 80 R CA -0.131 55.960 56.100 -0.015 0.000 1.040 80 R CB 0.303 30.596 30.300 -0.012 0.000 1.114 80 R HN 0.236 nan 8.270 nan 0.000 0.547 81 I N 0.749 121.300 120.570 -0.032 0.000 2.361 81 I HA -0.091 4.078 4.170 -0.001 0.000 0.251 81 I C 0.922 177.027 176.117 -0.019 0.000 1.133 81 I CA 1.349 62.629 61.300 -0.033 0.000 1.413 81 I CB -0.318 37.627 38.000 -0.090 0.000 1.073 81 I HN 0.353 nan 8.210 nan 0.000 0.424 82 G N 1.288 110.071 108.800 -0.028 0.000 2.520 82 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.264 82 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.264 82 G C 0.330 175.223 174.900 -0.011 0.000 1.140 82 G CA -0.255 44.838 45.100 -0.012 0.000 1.012 82 G HN 0.315 nan 8.290 nan 0.000 0.511 83 L N -0.132 121.074 121.223 -0.029 0.000 2.529 83 L HA 0.377 4.716 4.340 -0.001 0.000 0.223 83 L C 2.111 178.982 176.870 0.002 0.000 1.113 83 L CA 0.511 55.341 54.840 -0.017 0.000 0.861 83 L CB 0.002 42.032 42.059 -0.050 0.000 1.012 83 L HN 0.655 nan 8.230 nan 0.000 0.461 84 A N 0.634 123.453 122.820 -0.000 0.000 2.561 84 A HA 0.329 4.648 4.320 -0.001 0.000 0.251 84 A C 1.456 179.047 177.584 0.012 0.000 1.062 84 A CA 0.876 52.917 52.037 0.007 0.000 0.761 84 A CB -0.501 18.502 19.000 0.004 0.000 0.986 84 A HN 0.608 nan 8.150 nan 0.000 0.510 85 G N 2.464 111.273 108.800 0.016 0.000 2.176 85 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.253 85 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.253 85 G C 0.413 175.325 174.900 0.019 0.000 0.979 85 G CA 0.547 45.657 45.100 0.016 0.000 0.641 85 G HN 0.947 nan 8.290 nan 0.000 0.530 86 R N 0.029 120.542 120.500 0.022 0.000 2.607 86 R HA 0.636 4.976 4.340 -0.001 0.000 0.261 86 R C -0.070 176.246 176.300 0.026 0.000 1.051 86 R CA -0.705 55.410 56.100 0.024 0.000 1.110 86 R CB 0.853 31.169 30.300 0.026 0.000 1.158 86 R HN 0.162 nan 8.270 nan 0.000 0.543 87 K N 0.645 121.055 120.400 0.018 0.000 2.172 87 K HA 0.432 4.751 4.320 -0.001 0.000 0.276 87 K C -0.790 175.824 176.600 0.023 0.000 1.013 87 K CA -0.498 55.799 56.287 0.017 0.000 0.913 87 K CB 1.705 34.202 32.500 -0.006 0.000 1.055 87 K HN 0.133 nan 8.250 nan 0.000 0.461 88 V N 1.085 121.038 119.914 0.064 0.000 3.040 88 V HA 0.845 4.965 4.120 -0.001 0.000 0.312 88 V C -1.022 175.164 176.094 0.154 0.000 1.115 88 V CA -0.734 61.639 62.300 0.121 0.000 0.998 88 V CB 1.978 33.944 31.823 0.237 0.000 1.042 88 V HN 0.970 nan 8.190 nan 0.000 0.433 89 A N 1.972 124.929 122.820 0.229 0.000 2.610 89 A HA 1.008 5.327 4.320 -0.001 0.000 0.291 89 A C -1.084 176.789 177.584 0.482 0.000 1.086 89 A CA -0.108 52.125 52.037 0.325 0.000 0.677 89 A CB 1.799 20.938 19.000 0.232 0.000 1.278 89 A HN 1.753 nan 8.150 nan 0.000 0.414 90 A N 0.244 123.359 122.820 0.490 0.000 2.386 90 A HA 0.948 5.267 4.320 -0.001 0.000 0.311 90 A C -0.839 176.812 177.584 0.112 0.000 1.068 90 A CA -0.439 51.773 52.037 0.292 0.000 0.743 90 A CB 0.649 19.739 19.000 0.149 0.000 1.258 90 A HN 1.987 nan 8.150 nan 0.000 0.429 91 F N -0.475 119.379 119.950 -0.161 0.000 2.613 91 F HA 0.927 5.454 4.527 0.000 0.000 0.310 91 F C -0.309 175.327 175.800 -0.272 0.000 1.085 91 F CA -0.778 56.987 58.000 -0.391 0.000 0.945 91 F CB 1.453 40.111 39.000 -0.570 0.000 1.298 91 F HN 0.959 nan 8.300 nan 0.000 0.455 92 A N 1.177 123.894 122.820 -0.172 0.000 2.594 92 A HA 0.799 5.118 4.320 -0.001 0.000 0.291 92 A C -1.511 175.969 177.584 -0.173 0.000 1.105 92 A CA -0.766 51.124 52.037 -0.245 0.000 0.694 92 A CB 1.567 20.347 19.000 -0.366 0.000 1.291 92 A HN 0.982 nan 8.150 nan 0.000 0.410 93 S N -0.977 114.621 115.700 -0.169 0.000 2.482 93 S HA 0.820 5.290 4.470 -0.001 0.000 0.303 93 S C 0.109 174.559 174.600 -0.249 0.000 1.091 93 S CA 0.310 58.422 58.200 -0.146 0.000 1.057 93 S CB 1.300 64.470 63.200 -0.050 0.000 1.031 93 S HN 1.936 nan 8.310 nan 0.000 0.485 94 G N 1.797 110.473 108.800 -0.206 0.000 2.731 94 G HA2 0.524 4.484 3.960 -0.001 0.000 0.309 94 G HA3 0.524 4.484 3.960 -0.001 0.000 0.309 94 G C -2.110 172.864 174.900 0.123 0.000 1.273 94 G CA -0.418 44.563 45.100 -0.198 0.000 0.798 94 G HN 0.567 nan 8.290 nan 0.000 0.509 95 D N -0.685 119.873 120.400 0.263 0.000 2.686 95 D HA 0.267 4.906 4.640 -0.001 0.000 0.249 95 D C 1.020 177.504 176.300 0.306 0.000 1.260 95 D CA -0.487 53.692 54.000 0.299 0.000 0.910 95 D CB 1.974 42.943 40.800 0.282 0.000 1.323 95 D HN 0.171 nan 8.370 nan 0.000 0.561 96 Q N 1.819 121.587 119.800 -0.053 0.000 2.376 96 Q HA -0.165 4.174 4.340 -0.001 0.000 0.211 96 Q C 0.550 176.478 176.000 -0.121 0.000 0.986 96 Q CA 1.125 56.725 55.803 -0.337 0.000 0.886 96 Q CB 0.278 28.730 28.738 -0.477 0.000 0.927 96 Q HN 0.672 nan 8.270 nan 0.000 0.457 97 E N -0.768 119.397 120.200 -0.058 0.000 2.502 97 E HA -0.018 4.331 4.350 -0.001 0.000 0.194 97 E C -0.457 175.995 176.600 -0.248 0.000 1.062 97 E CA -0.083 56.222 56.400 -0.159 0.000 0.867 97 E CB 0.238 29.816 29.700 -0.204 0.000 0.888 97 E HN 0.276 nan 8.360 nan 0.000 0.510 98 Y N 0.540 120.807 120.300 -0.056 0.000 2.376 98 Y HA 0.065 4.614 4.550 -0.002 0.000 0.325 98 Y C 1.565 177.408 175.900 -0.095 0.000 1.199 98 Y CA -0.445 57.618 58.100 -0.062 0.000 1.206 98 Y CB 1.036 39.473 38.460 -0.037 0.000 1.229 98 Y HN -0.121 nan 8.280 nan 0.000 0.480 99 E N 0.754 120.933 120.200 -0.035 0.000 2.110 99 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 99 E C -0.585 175.823 176.600 -0.320 0.000 0.988 99 E CA 1.144 57.378 56.400 -0.277 0.000 0.804 99 E CB 0.009 29.405 29.700 -0.508 0.000 0.745 99 E HN 0.733 nan 8.360 nan 0.000 0.458 100 H N -0.742 118.399 119.070 0.119 0.000 2.725 100 H HA 0.192 4.747 4.556 -0.001 0.000 0.283 100 H C -1.335 174.056 175.328 0.105 0.000 1.110 100 H CA -0.912 55.187 56.048 0.086 0.000 1.289 100 H CB 0.516 30.294 29.762 0.027 0.000 1.400 100 H HN 0.044 nan 8.280 nan 0.000 0.493 101 F N 3.246 123.231 119.950 0.058 0.000 2.466 101 F HA 0.143 4.669 4.527 -0.002 0.000 0.363 101 F C 0.282 176.057 175.800 -0.041 0.000 1.109 101 F CA -0.846 57.150 58.000 -0.006 0.000 1.161 101 F CB -0.230 38.767 39.000 -0.005 0.000 1.117 101 F HN 0.804 nan 8.300 nan 0.000 0.539 102 C N 4.477 123.482 119.300 -0.492 0.000 4.167 102 C HA -0.196 4.263 4.460 -0.001 0.000 0.302 102 C C 2.086 176.895 174.990 -0.301 0.000 1.384 102 C CA 0.516 59.226 59.018 -0.514 0.000 2.041 102 C CB -2.576 24.697 27.740 -0.778 0.000 1.303 102 C HN 1.163 nan 8.230 nan 0.000 0.718 103 G N -0.044 108.642 108.800 -0.192 0.000 2.501 103 G HA2 0.067 4.026 3.960 -0.001 0.000 0.220 103 G HA3 0.067 4.026 3.960 -0.001 0.000 0.220 103 G C 1.475 176.247 174.900 -0.213 0.000 1.114 103 G CA 0.875 45.882 45.100 -0.155 0.000 0.757 103 G HN 1.161 nan 8.290 nan 0.000 0.559 104 A N -0.121 122.529 122.820 -0.282 0.000 2.066 104 A HA 0.239 4.558 4.320 -0.001 0.000 0.218 104 A C 2.495 179.891 177.584 -0.314 0.000 1.157 104 A CA 1.246 53.062 52.037 -0.369 0.000 0.670 104 A CB -0.193 18.520 19.000 -0.478 0.000 0.804 104 A HN 0.220 nan 8.150 nan 0.000 0.453 105 V N 1.309 121.075 119.914 -0.247 0.000 2.237 105 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 105 V C -0.051 175.998 176.094 -0.074 0.000 1.046 105 V CA 2.511 64.717 62.300 -0.157 0.000 1.007 105 V CB -1.388 30.346 31.823 -0.149 0.000 0.638 105 V HN 0.427 nan 8.190 nan 0.000 0.445 106 P HA -0.177 nan 4.420 nan 0.000 0.216 106 P C 1.564 178.858 177.300 -0.010 0.000 1.150 106 P CA 2.271 65.359 63.100 -0.020 0.000 0.837 106 P CB -0.097 31.586 31.700 -0.028 0.000 0.786 107 A N -0.107 122.669 122.820 -0.073 0.000 1.898 107 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 107 A C 2.369 180.003 177.584 0.083 0.000 1.181 107 A CA 1.348 53.354 52.037 -0.052 0.000 0.620 107 A CB -1.519 17.326 19.000 -0.259 0.000 0.819 107 A HN 0.116 nan 8.150 nan 0.000 0.442 108 I N -0.393 120.189 120.570 0.019 0.000 2.202 108 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 108 I C 2.492 178.784 176.117 0.292 0.000 1.091 108 I CA 1.607 63.060 61.300 0.255 0.000 1.368 108 I CB -0.441 37.662 38.000 0.172 0.000 1.058 108 I HN 0.412 nan 8.210 nan 0.000 0.410 109 E N 0.714 121.025 120.200 0.186 0.000 2.077 109 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 109 E C 2.088 178.781 176.600 0.156 0.000 0.989 109 E CA 1.391 57.895 56.400 0.174 0.000 0.800 109 E CB -0.119 29.657 29.700 0.128 0.000 0.746 109 E HN 0.524 nan 8.360 nan 0.000 0.452 110 E N 0.364 120.646 120.200 0.137 0.000 2.051 110 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 110 E C 2.181 178.864 176.600 0.138 0.000 0.991 110 E CA 0.885 57.355 56.400 0.117 0.000 0.799 110 E CB 0.003 29.759 29.700 0.094 0.000 0.748 110 E HN -0.061 nan 8.360 nan 0.000 0.449 111 R N 0.780 121.404 120.500 0.207 0.000 2.073 111 R HA 0.029 4.368 4.340 -0.001 0.000 0.229 111 R C 2.013 178.426 176.300 0.188 0.000 1.120 111 R CA 1.428 57.640 56.100 0.188 0.000 0.967 111 R CB -0.758 29.652 30.300 0.184 0.000 0.862 111 R HN 0.171 nan 8.270 nan 0.000 0.436 112 A N 0.575 123.538 122.820 0.239 0.000 1.908 112 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 112 A C 2.118 179.763 177.584 0.101 0.000 1.181 112 A CA 1.834 53.957 52.037 0.143 0.000 0.627 112 A CB -0.494 18.621 19.000 0.192 0.000 0.818 112 A HN 0.350 nan 8.150 nan 0.000 0.445 113 K N -0.396 120.070 120.400 0.109 0.000 2.057 113 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 113 K C 1.937 178.572 176.600 0.058 0.000 1.049 113 K CA 1.596 57.930 56.287 0.079 0.000 0.931 113 K CB -0.170 32.378 32.500 0.080 0.000 0.714 113 K HN 0.632 nan 8.250 nan 0.000 0.440 114 E N 0.334 120.570 120.200 0.059 0.000 2.171 114 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 114 E C 1.433 178.050 176.600 0.028 0.000 0.997 114 E CA 1.097 57.520 56.400 0.039 0.000 0.810 114 E CB -0.018 29.703 29.700 0.036 0.000 0.738 114 E HN 0.303 nan 8.360 nan 0.000 0.467 115 L N -0.736 120.505 121.223 0.030 0.000 2.629 115 L HA 0.225 4.565 4.340 -0.001 0.000 0.230 115 L C 1.280 178.158 176.870 0.013 0.000 1.151 115 L CA 0.265 55.113 54.840 0.013 0.000 0.924 115 L CB 0.279 42.338 42.059 -0.001 0.000 1.137 115 L HN 0.298 nan 8.230 nan 0.000 0.457 116 G N -0.411 108.403 108.800 0.023 0.000 2.176 116 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.232 116 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.232 116 G C 0.463 175.379 174.900 0.028 0.000 0.986 116 G CA -0.086 45.028 45.100 0.022 0.000 0.643 116 G HN 0.476 nan 8.290 nan 0.000 0.522 117 A N -0.278 122.564 122.820 0.037 0.000 2.346 117 A HA 0.704 5.023 4.320 -0.001 0.000 0.255 117 A C 0.581 178.196 177.584 0.051 0.000 1.113 117 A CA 1.246 53.310 52.037 0.047 0.000 0.798 117 A CB 0.398 19.439 19.000 0.068 0.000 1.073 117 A HN 0.861 nan 8.150 nan 0.000 0.502 118 T N 1.890 116.475 114.554 0.052 0.000 2.815 118 T HA 0.404 4.754 4.350 -0.001 0.000 0.289 118 T C -0.279 174.457 174.700 0.059 0.000 1.000 118 T CA -0.260 61.869 62.100 0.048 0.000 0.958 118 T CB 0.536 69.423 68.868 0.032 0.000 0.944 118 T HN 0.370 nan 8.240 nan 0.000 0.442 119 I N 5.285 125.898 120.570 0.071 0.000 2.421 119 I HA 0.151 4.321 4.170 -0.001 0.000 0.291 119 I C 1.463 177.617 176.117 0.062 0.000 1.089 119 I CA -0.356 60.997 61.300 0.088 0.000 1.354 119 I CB -0.048 38.014 38.000 0.103 0.000 1.413 119 I HN 0.740 nan 8.210 nan 0.000 0.513 120 I N 2.769 123.366 120.570 0.046 0.000 3.883 120 I HA 0.568 4.737 4.170 -0.001 0.000 0.326 120 I C 0.605 176.713 176.117 -0.015 0.000 1.283 120 I CA -0.024 61.279 61.300 0.005 0.000 1.161 120 I CB 0.294 38.279 38.000 -0.026 0.000 1.012 120 I HN 0.464 nan 8.210 nan 0.000 0.421 121 A N 0.959 123.794 122.820 0.025 0.000 2.594 121 A HA 0.472 4.792 4.320 -0.001 0.000 0.295 121 A C -0.956 176.720 177.584 0.153 0.000 1.071 121 A CA -0.589 51.468 52.037 0.032 0.000 0.685 121 A CB 1.107 20.025 19.000 -0.137 0.000 1.285 121 A HN 0.302 nan 8.150 nan 0.000 0.405 122 E N 1.086 121.386 120.200 0.166 0.000 2.344 122 E HA 0.388 4.738 4.350 -0.001 0.000 0.270 122 E C 0.721 177.506 176.600 0.308 0.000 1.021 122 E CA 0.073 56.586 56.400 0.188 0.000 0.887 122 E CB 0.690 30.473 29.700 0.139 0.000 0.997 122 E HN 0.913 nan 8.360 nan 0.000 0.429 123 G N 3.607 112.542 108.800 0.226 0.000 2.491 123 G HA2 0.143 4.103 3.960 -0.001 0.000 0.238 123 G HA3 0.143 4.103 3.960 -0.001 0.000 0.238 123 G C -0.514 174.376 174.900 -0.015 0.000 1.277 123 G CA -0.516 44.680 45.100 0.160 0.000 0.851 123 G HN 0.456 nan 8.290 nan 0.000 0.573 124 L N 1.148 122.159 121.223 -0.353 0.000 2.281 124 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 124 L C 0.053 176.783 176.870 -0.233 0.000 1.074 124 L CA -0.266 54.341 54.840 -0.389 0.000 0.817 124 L CB 0.632 42.181 42.059 -0.850 0.000 1.168 124 L HN 0.453 nan 8.230 nan 0.000 0.434 125 K N 7.949 128.268 120.400 -0.135 0.000 2.535 125 K HA 0.642 4.961 4.320 -0.001 0.000 0.253 125 K C -1.013 175.594 176.600 0.013 0.000 0.953 125 K CA -0.441 55.727 56.287 -0.199 0.000 0.863 125 K CB 1.628 34.028 32.500 -0.168 0.000 1.111 125 K HN 0.777 nan 8.250 nan 0.000 0.431 126 M N -0.447 119.143 119.600 -0.016 0.000 2.644 126 M HA 0.472 4.951 4.480 -0.001 0.000 0.273 126 M C -1.328 175.079 176.300 0.178 0.000 1.253 126 M CA -1.013 54.392 55.300 0.174 0.000 0.852 126 M CB 2.060 34.693 32.600 0.055 0.000 1.708 126 M HN 0.208 nan 8.290 nan 0.000 0.471 127 E N 0.746 121.071 120.200 0.209 0.000 2.283 127 E HA 0.712 5.062 4.350 -0.001 0.000 0.267 127 E C 0.415 177.048 176.600 0.055 0.000 1.045 127 E CA -0.013 56.469 56.400 0.136 0.000 0.884 127 E CB 1.395 31.166 29.700 0.119 0.000 1.106 127 E HN 1.033 nan 8.360 nan 0.000 0.408 128 G N 1.949 110.768 108.800 0.032 0.000 2.598 128 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 128 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 128 G C -0.625 174.283 174.900 0.013 0.000 1.302 128 G CA 0.102 45.213 45.100 0.019 0.000 0.903 128 G HN 0.730 nan 8.290 nan 0.000 0.575 129 D N -0.580 119.825 120.400 0.009 0.000 2.487 129 D HA 0.712 5.351 4.640 -0.001 0.000 0.262 129 D C 1.625 177.917 176.300 -0.013 0.000 1.130 129 D CA 0.672 54.672 54.000 0.000 0.000 1.038 129 D CB 0.596 41.398 40.800 0.002 0.000 1.142 129 D HN 1.355 nan 8.370 nan 0.000 0.575 130 A N 0.110 122.913 122.820 -0.029 0.000 1.997 130 A HA -0.230 4.089 4.320 -0.001 0.000 0.221 130 A C 2.023 179.592 177.584 -0.026 0.000 1.172 130 A CA 2.968 54.980 52.037 -0.042 0.000 0.645 130 A CB -1.245 17.719 19.000 -0.060 0.000 0.813 130 A HN 0.662 nan 8.150 nan 0.000 0.454 131 S N -0.501 115.189 115.700 -0.017 0.000 2.470 131 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 131 S C 1.608 176.205 174.600 -0.005 0.000 1.006 131 S CA 1.012 59.205 58.200 -0.010 0.000 0.934 131 S CB -0.558 62.638 63.200 -0.007 0.000 0.778 131 S HN 0.584 nan 8.310 nan 0.000 0.517 132 N N 2.130 120.829 118.700 -0.003 0.000 2.289 132 N HA -0.079 4.661 4.740 -0.001 0.000 0.184 132 N C -0.294 175.218 175.510 0.003 0.000 1.016 132 N CA 1.286 54.337 53.050 0.002 0.000 0.872 132 N CB -0.063 38.429 38.487 0.008 0.000 0.973 132 N HN 0.390 nan 8.380 nan 0.000 0.433 133 D N -1.605 118.795 120.400 -0.000 0.000 2.934 133 D HA 0.150 4.789 4.640 -0.001 0.000 0.249 133 D C -2.149 174.150 176.300 -0.002 0.000 1.293 133 D CA -1.159 52.842 54.000 0.003 0.000 0.812 133 D CB 0.903 41.710 40.800 0.012 0.000 1.439 133 D HN 0.069 nan 8.370 nan 0.000 0.555 134 P HA -0.137 nan 4.420 nan 0.000 0.218 134 P C 0.986 178.288 177.300 0.004 0.000 1.148 134 P CA 1.033 64.130 63.100 -0.005 0.000 0.822 134 P CB 0.738 32.436 31.700 -0.004 0.000 0.784 135 E N 0.179 120.384 120.200 0.009 0.000 2.072 135 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 135 E C 2.330 178.947 176.600 0.028 0.000 0.982 135 E CA 0.982 57.392 56.400 0.016 0.000 0.803 135 E CB -0.598 29.111 29.700 0.015 0.000 0.755 135 E HN 0.147 nan 8.360 nan 0.000 0.453 136 A N 1.293 124.129 122.820 0.027 0.000 1.851 136 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 136 A C 2.567 180.182 177.584 0.052 0.000 1.195 136 A CA 1.635 53.694 52.037 0.038 0.000 0.622 136 A CB -1.023 17.993 19.000 0.026 0.000 0.831 136 A HN 0.120 nan 8.150 nan 0.000 0.444 137 V N -0.018 119.909 119.914 0.021 0.000 2.252 137 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 137 V C 3.080 179.221 176.094 0.078 0.000 1.056 137 V CA 2.345 64.660 62.300 0.024 0.000 1.022 137 V CB -1.485 30.318 31.823 -0.033 0.000 0.641 137 V HN 0.661 nan 8.190 nan 0.000 0.445 138 A N -0.831 122.013 122.820 0.041 0.000 1.908 138 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 138 A C 2.550 180.161 177.584 0.046 0.000 1.181 138 A CA 2.417 54.473 52.037 0.031 0.000 0.627 138 A CB -0.915 18.095 19.000 0.016 0.000 0.818 138 A HN 0.487 nan 8.150 nan 0.000 0.445 139 S N -1.503 114.236 115.700 0.065 0.000 2.353 139 S HA -0.196 4.274 4.470 -0.001 0.000 0.222 139 S C 1.739 176.399 174.600 0.100 0.000 1.035 139 S CA 1.782 60.025 58.200 0.072 0.000 1.025 139 S CB -0.547 62.702 63.200 0.081 0.000 0.902 139 S HN 0.589 nan 8.310 nan 0.000 0.440 140 F N 2.431 122.371 119.950 -0.017 0.000 2.065 140 F HA -0.124 4.401 4.527 -0.003 0.000 0.298 140 F C 2.370 178.153 175.800 -0.028 0.000 1.112 140 F CA 1.549 59.539 58.000 -0.016 0.000 1.212 140 F CB -1.169 37.812 39.000 -0.031 0.000 0.975 140 F HN 0.256 nan 8.300 nan 0.000 0.476 141 A N -0.237 122.546 122.820 -0.061 0.000 1.908 141 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 141 A C 2.294 179.791 177.584 -0.146 0.000 1.181 141 A CA 1.810 53.748 52.037 -0.163 0.000 0.627 141 A CB -1.105 17.861 19.000 -0.057 0.000 0.818 141 A HN 0.594 nan 8.150 nan 0.000 0.445 142 E N -0.195 119.961 120.200 -0.075 0.000 2.058 142 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 142 E C 1.384 177.932 176.600 -0.085 0.000 0.997 142 E CA 1.623 57.990 56.400 -0.055 0.000 0.801 142 E CB -0.203 29.485 29.700 -0.019 0.000 0.746 142 E HN 0.541 nan 8.360 nan 0.000 0.450 143 D N -0.050 120.284 120.400 -0.110 0.000 2.123 143 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 143 D C 2.052 178.240 176.300 -0.186 0.000 0.992 143 D CA 0.944 54.870 54.000 -0.123 0.000 0.833 143 D CB -0.270 40.463 40.800 -0.110 0.000 0.954 143 D HN 0.085 nan 8.370 nan 0.000 0.455 144 V N 0.749 120.471 119.914 -0.320 0.000 2.295 144 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 144 V C 2.590 178.565 176.094 -0.199 0.000 1.049 144 V CA 1.139 63.254 62.300 -0.309 0.000 1.024 144 V CB -0.410 31.154 31.823 -0.430 0.000 0.648 144 V HN 0.209 nan 8.190 nan 0.000 0.447 145 L N -0.396 120.730 121.223 -0.162 0.000 2.191 145 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 145 L C 2.522 179.369 176.870 -0.038 0.000 1.103 145 L CA 1.032 55.818 54.840 -0.089 0.000 0.769 145 L CB -0.457 41.587 42.059 -0.024 0.000 0.908 145 L HN 0.254 nan 8.230 nan 0.000 0.438 146 K N -0.295 120.076 120.400 -0.049 0.000 2.217 146 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 146 K C 1.864 178.450 176.600 -0.025 0.000 1.051 146 K CA 0.889 57.161 56.287 -0.025 0.000 0.952 146 K CB -0.098 32.386 32.500 -0.025 0.000 0.736 146 K HN 0.330 nan 8.250 nan 0.000 0.453 147 Q N 0.063 119.833 119.800 -0.049 0.000 2.356 147 Q HA 0.218 4.557 4.340 -0.001 0.000 0.205 147 Q C 1.038 177.013 176.000 -0.042 0.000 0.901 147 Q CA 0.116 55.894 55.803 -0.041 0.000 0.938 147 Q CB 0.311 29.019 28.738 -0.050 0.000 1.081 147 Q HN 0.249 nan 8.270 nan 0.000 0.517 148 L N 0.000 121.186 121.223 -0.061 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 148 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 148 L CB 0.000 41.894 42.059 -0.275 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502