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 1a2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 Q N -1.390 118.321 119.800 -0.149 0.000 2.230 2 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 2 Q C -0.749 174.925 176.000 -0.544 0.000 0.963 2 Q CA 1.286 56.855 55.803 -0.389 0.000 0.866 2 Q CB 0.051 28.468 28.738 -0.535 0.000 0.931 2 Q HN 0.623 nan 8.270 nan 0.000 0.452 3 Y N 0.618 120.964 120.300 0.076 0.000 2.535 3 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 3 Y C -1.078 174.995 175.900 0.288 0.000 1.041 3 Y CA -0.965 57.243 58.100 0.180 0.000 1.307 3 Y CB 1.070 39.592 38.460 0.103 0.000 1.095 3 Y HN -0.053 nan 8.280 nan 0.000 0.534 4 E N 0.672 121.021 120.200 0.249 0.000 2.242 4 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 4 E C -0.171 176.215 176.600 -0.358 0.000 1.002 4 E CA -0.495 55.934 56.400 0.048 0.000 0.841 4 E CB 1.041 30.738 29.700 -0.005 0.000 1.109 4 E HN 0.762 nan 8.360 nan 0.000 0.394 5 D N 1.332 121.458 120.400 -0.456 0.000 2.367 5 D HA 0.354 4.994 4.640 -0.000 0.000 0.255 5 D C 0.905 176.965 176.300 -0.400 0.000 1.300 5 D CA 0.430 53.963 54.000 -0.779 0.000 0.959 5 D CB -0.166 40.481 40.800 -0.255 0.000 1.064 5 D HN 0.612 nan 8.370 nan 0.000 0.509 6 G N -0.563 107.990 108.800 -0.411 0.000 2.977 6 G HA2 0.182 4.142 3.960 -0.000 0.000 0.211 6 G HA3 0.182 4.142 3.960 -0.000 0.000 0.211 6 G C 1.351 176.181 174.900 -0.117 0.000 0.994 6 G CA 0.937 45.928 45.100 -0.182 0.000 0.795 6 G HN 1.096 nan 8.290 nan 0.000 0.518 7 K N 0.229 120.554 120.400 -0.126 0.000 2.157 7 K HA 0.442 4.762 4.320 -0.000 0.000 0.207 7 K C 2.002 178.622 176.600 0.034 0.000 1.030 7 K CA 1.605 57.876 56.287 -0.026 0.000 0.965 7 K CB -0.655 31.845 32.500 -0.000 0.000 0.877 7 K HN 0.370 nan 8.250 nan 0.000 0.460 8 Q N -1.084 118.768 119.800 0.087 0.000 2.319 8 Q HA 0.219 4.559 4.340 -0.000 0.000 0.209 8 Q C -0.906 175.240 176.000 0.244 0.000 0.884 8 Q CA -0.219 55.705 55.803 0.202 0.000 0.938 8 Q CB 0.558 29.490 28.738 0.323 0.000 1.098 8 Q HN 0.760 nan 8.270 nan 0.000 0.517 9 Y N -2.713 117.607 120.300 0.033 0.000 2.565 9 Y HA 0.458 5.008 4.550 -0.000 0.000 0.330 9 Y C -1.270 174.664 175.900 0.057 0.000 1.150 9 Y CA -1.521 56.587 58.100 0.014 0.000 1.055 9 Y CB 0.601 39.043 38.460 -0.030 0.000 1.337 9 Y HN -0.119 nan 8.280 nan 0.000 0.457 10 T N 0.087 114.698 114.554 0.094 0.000 2.779 10 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 10 T C -0.492 174.326 174.700 0.196 0.000 0.987 10 T CA -0.806 61.319 62.100 0.041 0.000 0.966 10 T CB 1.299 70.184 68.868 0.028 0.000 0.933 10 T HN 0.746 nan 8.240 nan 0.000 0.442 11 T N 4.877 119.546 114.554 0.192 0.000 2.752 11 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 11 T C 0.693 175.438 174.700 0.076 0.000 0.923 11 T CA -0.478 61.746 62.100 0.208 0.000 1.112 11 T CB -0.173 68.829 68.868 0.222 0.000 0.884 11 T HN 0.487 nan 8.240 nan 0.000 0.525 12 L N 4.045 125.297 121.223 0.048 0.000 2.540 12 L HA 0.006 4.346 4.340 -0.000 0.000 0.276 12 L C 1.903 178.779 176.870 0.009 0.000 1.212 12 L CA 0.087 54.956 54.840 0.048 0.000 0.893 12 L CB 0.317 42.415 42.059 0.064 0.000 1.138 12 L HN 0.771 nan 8.230 nan 0.000 0.491 13 E N 2.413 122.624 120.200 0.018 0.000 2.153 13 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 13 E C 0.810 177.408 176.600 -0.004 0.000 0.988 13 E CA 1.508 57.912 56.400 0.006 0.000 0.811 13 E CB 0.009 29.714 29.700 0.008 0.000 0.746 13 E HN 0.607 nan 8.360 nan 0.000 0.466 14 K N 1.737 122.135 120.400 -0.004 0.000 2.877 14 K HA 0.298 4.619 4.320 -0.000 0.000 0.176 14 K C -2.753 173.836 176.600 -0.018 0.000 1.075 14 K CA -1.470 54.810 56.287 -0.011 0.000 0.939 14 K CB -0.125 32.369 32.500 -0.009 0.000 1.237 14 K HN -0.087 nan 8.250 nan 0.000 0.607 15 P HA -0.036 nan 4.420 nan 0.000 0.267 15 P C -0.300 176.981 177.300 -0.031 0.000 1.175 15 P CA -0.171 62.903 63.100 -0.044 0.000 0.763 15 P CB 0.734 32.391 31.700 -0.071 0.000 0.795 16 V N 1.910 121.807 119.914 -0.029 0.000 2.384 16 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 16 V C 0.508 176.595 176.094 -0.012 0.000 1.020 16 V CA -0.774 61.513 62.300 -0.022 0.000 0.850 16 V CB 1.091 32.895 31.823 -0.031 0.000 0.987 16 V HN 0.755 nan 8.190 nan 0.000 0.436 17 A N 3.379 126.195 122.820 -0.007 0.000 2.271 17 A HA 0.719 5.039 4.320 -0.000 0.000 0.288 17 A C 1.401 178.990 177.584 0.007 0.000 1.094 17 A CA 0.320 52.357 52.037 -0.001 0.000 0.828 17 A CB 0.372 19.371 19.000 -0.001 0.000 1.091 17 A HN 2.133 nan 8.150 nan 0.000 0.493 18 G N -1.205 107.602 108.800 0.012 0.000 2.189 18 G HA2 0.118 4.078 3.960 -0.000 0.000 0.267 18 G HA3 0.118 4.078 3.960 -0.000 0.000 0.267 18 G C 0.619 175.535 174.900 0.026 0.000 0.975 18 G CA 0.722 45.832 45.100 0.018 0.000 0.644 18 G HN 2.093 nan 8.290 nan 0.000 0.537 19 A N 0.855 123.689 122.820 0.024 0.000 2.351 19 A HA 0.718 5.038 4.320 -0.000 0.000 0.257 19 A C -0.484 177.113 177.584 0.022 0.000 1.087 19 A CA -0.357 51.697 52.037 0.029 0.000 0.798 19 A CB 0.322 19.334 19.000 0.021 0.000 1.033 19 A HN 0.371 nan 8.150 nan 0.000 0.488 20 P HA 0.067 nan 4.420 nan 0.000 0.273 20 P C 0.334 177.634 177.300 -0.000 0.000 1.250 20 P CA -0.270 62.825 63.100 -0.009 0.000 0.793 20 P CB 0.484 32.147 31.700 -0.062 0.000 1.011 21 Q N -0.356 119.443 119.800 -0.001 0.000 1.956 21 Q HA -0.066 4.274 4.340 -0.000 0.000 0.208 21 Q C 0.331 176.340 176.000 0.015 0.000 0.998 21 Q CA 1.576 57.384 55.803 0.008 0.000 0.855 21 Q CB -0.704 28.034 28.738 -0.000 0.000 0.928 21 Q HN 0.288 nan 8.270 nan 0.000 0.418 22 V N 1.705 121.618 119.914 -0.002 0.000 2.419 22 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 22 V C -0.880 175.201 176.094 -0.022 0.000 1.017 22 V CA -0.646 61.661 62.300 0.011 0.000 0.844 22 V CB 1.563 33.389 31.823 0.005 0.000 1.011 22 V HN 0.157 nan 8.190 nan 0.000 0.429 23 L N 4.250 125.473 121.223 -0.000 0.000 2.295 23 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 23 L C -0.157 176.699 176.870 -0.022 0.000 1.035 23 L CA 0.201 54.958 54.840 -0.139 0.000 0.806 23 L CB 1.469 43.398 42.059 -0.217 0.000 1.214 23 L HN 0.780 nan 8.230 nan 0.000 0.426 24 E N 4.613 124.729 120.200 -0.139 0.000 2.220 24 E HA 0.293 4.643 4.350 -0.000 0.000 0.256 24 E C -1.600 175.014 176.600 0.024 0.000 0.881 24 E CA -0.549 55.879 56.400 0.046 0.000 0.766 24 E CB 0.757 30.514 29.700 0.095 0.000 1.187 24 E HN 0.484 nan 8.360 nan 0.000 0.419 25 F N 4.831 124.930 119.950 0.249 0.000 2.384 25 F HA 0.449 4.975 4.527 -0.000 0.000 0.338 25 F C 0.222 176.141 175.800 0.198 0.000 1.103 25 F CA -0.292 57.848 58.000 0.234 0.000 1.157 25 F CB 0.660 39.794 39.000 0.224 0.000 1.167 25 F HN 0.392 nan 8.300 nan 0.000 0.529 26 F N -0.172 119.762 119.950 -0.027 0.000 2.779 26 F HA 0.758 5.285 4.527 0.000 0.000 0.316 26 F C -1.210 174.252 175.800 -0.563 0.000 1.164 26 F CA -1.339 56.527 58.000 -0.223 0.000 0.924 26 F CB 1.455 40.334 39.000 -0.200 0.000 1.348 26 F HN 0.309 nan 8.300 nan 0.000 0.467 27 S N 0.224 115.557 115.700 -0.611 0.000 2.536 27 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 27 S C -0.526 173.996 174.600 -0.130 0.000 1.134 27 S CA -0.543 57.127 58.200 -0.883 0.000 0.897 27 S CB 0.759 63.652 63.200 -0.511 0.000 1.094 27 S HN 0.589 nan 8.310 nan 0.000 0.473 28 F N 2.455 122.533 119.950 0.213 0.000 2.699 28 F HA 0.234 4.761 4.527 0.000 0.000 0.298 28 F C 1.134 176.970 175.800 0.061 0.000 1.154 28 F CA 0.425 58.431 58.000 0.009 0.000 1.457 28 F CB -0.338 38.506 39.000 -0.260 0.000 1.106 28 F HN 0.580 nan 8.300 nan 0.000 0.585 29 F N -1.314 118.806 119.950 0.283 0.000 2.530 29 F HA 0.107 4.634 4.527 -0.000 0.000 0.292 29 F C 1.609 177.516 175.800 0.179 0.000 1.109 29 F CA -0.315 57.804 58.000 0.198 0.000 1.450 29 F CB -0.456 38.605 39.000 0.102 0.000 1.114 29 F HN -0.171 nan 8.300 nan 0.000 0.560 30 C N 5.350 124.851 119.300 0.333 0.000 2.663 30 C HA 0.110 4.570 4.460 -0.000 0.000 0.398 30 C C -0.302 174.854 174.990 0.277 0.000 1.356 30 C CA -1.677 57.487 59.018 0.242 0.000 1.629 30 C CB 0.117 27.945 27.740 0.147 0.000 2.402 30 C HN 0.212 nan 8.230 nan 0.000 0.598 31 P HA -0.207 nan 4.420 nan 0.000 0.217 31 P C 1.423 178.835 177.300 0.186 0.000 1.150 31 P CA 1.659 64.860 63.100 0.167 0.000 0.832 31 P CB -0.235 31.528 31.700 0.104 0.000 0.787 32 H N 0.465 119.583 119.070 0.081 0.000 2.387 32 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 32 H C 1.801 177.164 175.328 0.059 0.000 1.090 32 H CA 1.317 57.403 56.048 0.064 0.000 1.332 32 H CB -0.933 28.840 29.762 0.018 0.000 1.386 32 H HN 0.086 nan 8.280 nan 0.000 0.516 33 C N 0.313 119.760 119.300 0.246 0.000 2.425 33 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 33 C C 2.593 177.536 174.990 -0.078 0.000 1.280 33 C CA 0.935 60.034 59.018 0.136 0.000 1.744 33 C CB -1.609 26.291 27.740 0.268 0.000 1.989 33 C HN 0.630 nan 8.230 nan 0.000 0.491 34 Y N 1.353 121.480 120.300 -0.289 0.000 2.181 34 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 34 Y C 2.696 178.411 175.900 -0.308 0.000 1.146 34 Y CA 1.737 59.482 58.100 -0.593 0.000 1.164 34 Y CB -0.494 37.783 38.460 -0.305 0.000 0.982 34 Y HN 0.247 nan 8.280 nan 0.000 0.515 35 Q N -0.749 119.128 119.800 0.128 0.000 2.124 35 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 35 Q C 2.185 178.226 176.000 0.068 0.000 0.977 35 Q CA 1.464 57.321 55.803 0.090 0.000 0.850 35 Q CB -0.594 28.168 28.738 0.041 0.000 0.901 35 Q HN 0.527 nan 8.270 nan 0.000 0.429 36 F N 1.282 121.193 119.950 -0.064 0.000 2.113 36 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 36 F C 2.310 177.974 175.800 -0.226 0.000 1.103 36 F CA 1.190 59.136 58.000 -0.090 0.000 1.248 36 F CB 0.133 39.110 39.000 -0.039 0.000 0.999 36 F HN 0.080 nan 8.300 nan 0.000 0.475 37 E N -0.207 119.883 120.200 -0.183 0.000 2.024 37 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 37 E C 2.485 178.767 176.600 -0.531 0.000 0.974 37 E CA 1.285 57.485 56.400 -0.333 0.000 0.810 37 E CB -1.055 28.434 29.700 -0.350 0.000 0.775 37 E HN 0.426 nan 8.360 nan 0.000 0.453 38 E N 1.522 121.313 120.200 -0.681 0.000 2.051 38 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 38 E C 2.319 178.555 176.600 -0.606 0.000 0.991 38 E CA 1.756 57.735 56.400 -0.701 0.000 0.799 38 E CB -0.869 28.239 29.700 -0.986 0.000 0.748 38 E HN 0.072 nan 8.360 nan 0.000 0.449 39 V N 0.386 120.073 119.914 -0.378 0.000 2.278 39 V HA -0.030 4.090 4.120 -0.000 0.000 0.238 39 V C 2.766 178.780 176.094 -0.133 0.000 1.039 39 V CA 1.335 63.528 62.300 -0.177 0.000 1.017 39 V CB -0.530 31.267 31.823 -0.044 0.000 0.657 39 V HN 0.500 nan 8.190 nan 0.000 0.462 40 L N -0.904 120.232 121.223 -0.145 0.000 2.191 40 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 40 L C 1.001 177.831 176.870 -0.067 0.000 1.103 40 L CA 1.189 55.961 54.840 -0.112 0.000 0.769 40 L CB -0.793 41.136 42.059 -0.217 0.000 0.908 40 L HN 0.555 nan 8.230 nan 0.000 0.438 41 H N -3.242 115.721 119.070 -0.178 0.000 2.770 41 H HA -0.203 4.353 4.556 -0.000 0.000 0.309 41 H C 1.252 176.462 175.328 -0.196 0.000 1.206 41 H CA 0.359 56.313 56.048 -0.155 0.000 1.147 41 H CB -1.778 27.917 29.762 -0.111 0.000 1.422 41 H HN 0.380 nan 8.280 nan 0.000 0.420 42 I N -1.619 118.806 120.570 -0.242 0.000 2.179 42 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 42 I C 2.307 178.336 176.117 -0.147 0.000 1.088 42 I CA 2.318 63.407 61.300 -0.352 0.000 1.357 42 I CB -1.138 36.356 38.000 -0.845 0.000 1.051 42 I HN 0.478 nan 8.210 nan 0.000 0.409 43 S N 0.891 116.544 115.700 -0.078 0.000 2.399 43 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 43 S C 1.807 176.410 174.600 0.004 0.000 1.022 43 S CA 1.621 59.814 58.200 -0.011 0.000 0.983 43 S CB -0.544 62.648 63.200 -0.013 0.000 0.803 43 S HN 0.989 nan 8.310 nan 0.000 0.480 44 D N 0.489 120.896 120.400 0.011 0.000 2.333 44 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 44 D C 1.407 177.705 176.300 -0.003 0.000 0.984 44 D CA 0.432 54.444 54.000 0.019 0.000 0.873 44 D CB -0.516 40.311 40.800 0.045 0.000 0.935 44 D HN 0.164 nan 8.370 nan 0.000 0.521 45 N N 0.296 118.985 118.700 -0.019 0.000 2.251 45 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 45 N C 1.827 177.319 175.510 -0.029 0.000 1.019 45 N CA 0.597 53.625 53.050 -0.036 0.000 0.862 45 N CB 0.424 38.875 38.487 -0.060 0.000 0.992 45 N HN 0.048 nan 8.380 nan 0.000 0.429 46 V N 2.400 122.303 119.914 -0.019 0.000 2.490 46 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 46 V C 2.777 178.866 176.094 -0.008 0.000 1.061 46 V CA 2.291 64.591 62.300 -0.001 0.000 1.064 46 V CB -0.773 31.077 31.823 0.045 0.000 0.670 46 V HN 0.450 nan 8.190 nan 0.000 0.461 47 K N 0.349 120.747 120.400 -0.003 0.000 2.211 47 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 47 K C 2.020 178.615 176.600 -0.009 0.000 1.050 47 K CA 1.652 57.938 56.287 -0.002 0.000 0.945 47 K CB -0.926 31.578 32.500 0.007 0.000 0.732 47 K HN 0.619 nan 8.250 nan 0.000 0.451 48 K N 0.401 120.792 120.400 -0.014 0.000 2.469 48 K HA 0.424 4.744 4.320 -0.000 0.000 0.201 48 K C 1.801 178.388 176.600 -0.022 0.000 1.028 48 K CA 0.988 57.264 56.287 -0.018 0.000 1.170 48 K CB -0.732 31.755 32.500 -0.023 0.000 0.874 48 K HN 0.678 nan 8.250 nan 0.000 0.507 49 K N -0.390 119.996 120.400 -0.024 0.000 2.567 49 K HA 0.439 4.759 4.320 -0.000 0.000 0.218 49 K C 0.606 177.185 176.600 -0.035 0.000 1.440 49 K CA -0.067 56.203 56.287 -0.029 0.000 0.995 49 K CB -0.072 32.407 32.500 -0.034 0.000 1.186 49 K HN 0.319 nan 8.250 nan 0.000 0.593 50 L N 3.163 124.367 121.223 -0.032 0.000 2.426 50 L HA 0.234 4.574 4.340 -0.000 0.000 0.271 50 L C -1.629 175.224 176.870 -0.028 0.000 1.169 50 L CA -1.791 53.028 54.840 -0.035 0.000 0.836 50 L CB 1.156 43.198 42.059 -0.027 0.000 1.112 50 L HN 0.335 nan 8.230 nan 0.000 0.465 51 P HA 0.000 nan 4.420 nan 0.000 0.273 51 P C -0.728 176.562 177.300 -0.017 0.000 1.250 51 P CA -0.486 62.600 63.100 -0.024 0.000 0.793 51 P CB 0.532 32.215 31.700 -0.028 0.000 1.011 52 E N -0.584 119.608 120.200 -0.013 0.000 2.376 52 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 52 E C 1.001 177.596 176.600 -0.008 0.000 1.009 52 E CA 0.800 57.194 56.400 -0.009 0.000 0.902 52 E CB -0.381 29.315 29.700 -0.007 0.000 0.972 52 E HN 0.743 nan 8.360 nan 0.000 0.439 53 G N 2.148 110.945 108.800 -0.005 0.000 2.397 53 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.211 53 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.211 53 G C 0.471 175.369 174.900 -0.003 0.000 1.077 53 G CA -0.207 44.891 45.100 -0.004 0.000 0.649 53 G HN 0.912 nan 8.290 nan 0.000 0.511 54 V N 0.918 120.828 119.914 -0.007 0.000 2.811 54 V HA 0.768 4.888 4.120 -0.000 0.000 0.302 54 V C 0.455 176.546 176.094 -0.004 0.000 1.063 54 V CA 1.521 63.817 62.300 -0.007 0.000 1.088 54 V CB 0.569 32.384 31.823 -0.014 0.000 0.982 54 V HN 1.621 nan 8.190 nan 0.000 0.485 55 K N 4.898 125.296 120.400 -0.003 0.000 2.427 55 K HA 0.825 5.145 4.320 -0.000 0.000 0.252 55 K C -0.628 175.971 176.600 -0.003 0.000 0.931 55 K CA -0.244 56.043 56.287 0.001 0.000 0.793 55 K CB 1.636 34.138 32.500 0.004 0.000 1.211 55 K HN 1.210 nan 8.250 nan 0.000 0.426 56 M N 1.358 120.960 119.600 0.003 0.000 2.288 56 M HA 0.558 5.038 4.480 -0.000 0.000 0.334 56 M C -0.764 175.533 176.300 -0.006 0.000 1.150 56 M CA 0.083 55.384 55.300 0.001 0.000 1.118 56 M CB 1.432 34.043 32.600 0.017 0.000 1.501 56 M HN 0.680 nan 8.290 nan 0.000 0.462 57 T N 4.035 118.562 114.554 -0.046 0.000 2.971 57 T HA 0.419 4.769 4.350 -0.000 0.000 0.304 57 T C -1.256 173.370 174.700 -0.124 0.000 1.038 57 T CA -0.858 61.188 62.100 -0.090 0.000 1.007 57 T CB 1.504 70.236 68.868 -0.228 0.000 1.055 57 T HN 0.587 nan 8.240 nan 0.000 0.451 58 K N 2.195 122.658 120.400 0.105 0.000 2.244 58 K HA 0.594 4.914 4.320 -0.000 0.000 0.260 58 K C -1.395 175.608 176.600 0.672 0.000 0.951 58 K CA -0.901 55.561 56.287 0.292 0.000 0.826 58 K CB 1.484 34.230 32.500 0.410 0.000 1.108 58 K HN 0.427 nan 8.250 nan 0.000 0.433 59 Y N 0.923 121.387 120.300 0.273 0.000 2.446 59 Y HA 0.246 4.796 4.550 0.000 0.000 0.345 59 Y C 0.227 176.115 175.900 -0.020 0.000 0.984 59 Y CA -1.145 57.085 58.100 0.217 0.000 1.058 59 Y CB 1.289 39.684 38.460 -0.108 0.000 1.220 59 Y HN 0.512 nan 8.280 nan 0.000 0.455 60 H N 2.105 121.155 119.070 -0.033 0.000 2.472 60 H HA 0.635 5.191 4.556 0.000 0.000 0.335 60 H C -1.249 173.971 175.328 -0.181 0.000 1.136 60 H CA -0.339 55.368 56.048 -0.568 0.000 1.264 60 H CB 1.612 30.982 29.762 -0.653 0.000 1.486 60 H HN 0.430 nan 8.280 nan 0.000 0.517 61 V N 3.815 123.351 119.914 -0.629 0.000 2.667 61 V HA 0.095 4.215 4.120 -0.000 0.000 0.308 61 V C 0.589 176.520 176.094 -0.272 0.000 1.048 61 V CA -0.759 61.362 62.300 -0.297 0.000 0.928 61 V CB 1.643 33.259 31.823 -0.346 0.000 1.004 61 V HN 0.888 nan 8.190 nan 0.000 0.444 62 N N 0.856 119.494 118.700 -0.104 0.000 2.238 62 N HA 0.089 4.829 4.740 -0.000 0.000 0.222 62 N C 0.498 175.972 175.510 -0.060 0.000 1.133 62 N CA -0.268 52.752 53.050 -0.049 0.000 0.854 62 N CB -0.017 38.496 38.487 0.044 0.000 1.041 62 N HN 0.634 nan 8.380 nan 0.000 0.510 63 F N -1.517 118.408 119.950 -0.042 0.000 2.692 63 F HA 0.485 5.011 4.527 -0.000 0.000 0.303 63 F C 0.219 175.972 175.800 -0.078 0.000 1.114 63 F CA -0.920 57.047 58.000 -0.056 0.000 1.361 63 F CB 0.048 39.015 39.000 -0.055 0.000 1.063 63 F HN 0.020 nan 8.300 nan 0.000 0.550 64 M N 1.210 120.618 119.600 -0.320 0.000 2.149 64 M HA 0.542 5.022 4.480 -0.000 0.000 0.273 64 M C 0.361 176.324 176.300 -0.561 0.000 0.972 64 M CA 0.057 55.169 55.300 -0.313 0.000 0.984 64 M CB 1.520 33.906 32.600 -0.357 0.000 1.699 64 M HN 0.369 nan 8.290 nan 0.000 0.462 65 G N 2.296 110.696 108.800 -0.666 0.000 2.192 65 G HA2 0.092 4.052 3.960 -0.000 0.000 0.193 65 G HA3 0.092 4.052 3.960 -0.000 0.000 0.193 65 G C 0.491 175.077 174.900 -0.522 0.000 0.999 65 G CA -0.058 44.320 45.100 -1.203 0.000 0.659 65 G HN 1.721 nan 8.290 nan 0.000 0.503 66 G N 0.258 108.903 108.800 -0.259 0.000 2.593 66 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.237 66 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.237 66 G C 0.473 175.347 174.900 -0.043 0.000 1.312 66 G CA 0.778 45.815 45.100 -0.106 0.000 0.896 66 G HN 0.651 nan 8.290 nan 0.000 0.574 67 D N -0.396 120.009 120.400 0.008 0.000 2.182 67 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 67 D C 2.497 178.854 176.300 0.095 0.000 0.986 67 D CA 1.455 55.485 54.000 0.050 0.000 0.847 67 D CB -0.134 40.699 40.800 0.056 0.000 0.942 67 D HN 0.401 nan 8.370 nan 0.000 0.467 68 L N 0.532 121.823 121.223 0.113 0.000 2.201 68 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 68 L C 2.043 179.081 176.870 0.280 0.000 1.105 68 L CA 1.563 56.529 54.840 0.210 0.000 0.775 68 L CB -0.811 41.415 42.059 0.278 0.000 0.913 68 L HN 0.029 nan 8.230 nan 0.000 0.440 69 G N -0.781 108.115 108.800 0.161 0.000 2.402 69 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 69 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 69 G C 1.708 176.718 174.900 0.184 0.000 1.162 69 G CA 1.107 46.323 45.100 0.193 0.000 0.777 69 G HN 0.495 nan 8.290 nan 0.000 0.539 70 K N 0.880 121.351 120.400 0.119 0.000 2.097 70 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 70 K C 2.056 178.730 176.600 0.123 0.000 1.049 70 K CA 1.968 58.314 56.287 0.098 0.000 0.933 70 K CB -0.789 31.752 32.500 0.068 0.000 0.717 70 K HN 0.312 nan 8.250 nan 0.000 0.442 71 D N 0.317 120.838 120.400 0.203 0.000 2.144 71 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 71 D C 1.851 178.353 176.300 0.336 0.000 0.978 71 D CA 0.754 54.965 54.000 0.351 0.000 0.833 71 D CB -0.006 41.022 40.800 0.380 0.000 0.961 71 D HN 0.378 nan 8.370 nan 0.000 0.470 72 L N 0.469 121.824 121.223 0.220 0.000 2.217 72 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 72 L C 2.274 179.087 176.870 -0.096 0.000 1.107 72 L CA 0.890 55.792 54.840 0.103 0.000 0.783 72 L CB -0.192 41.907 42.059 0.068 0.000 0.919 72 L HN 0.016 nan 8.230 nan 0.000 0.442 73 T N -1.383 113.141 114.554 -0.050 0.000 2.812 73 T HA -0.240 4.110 4.350 -0.000 0.000 0.264 73 T C 1.784 176.530 174.700 0.077 0.000 1.042 73 T CA 1.181 63.314 62.100 0.056 0.000 1.140 73 T CB -0.012 68.945 68.868 0.148 0.000 0.870 73 T HN 0.324 nan 8.240 nan 0.000 0.445 74 Q N 0.414 120.197 119.800 -0.029 0.000 2.172 74 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 74 Q C 2.382 178.282 176.000 -0.166 0.000 0.964 74 Q CA 1.140 56.781 55.803 -0.269 0.000 0.855 74 Q CB -0.207 28.145 28.738 -0.644 0.000 0.918 74 Q HN 0.522 nan 8.270 nan 0.000 0.444 75 A N 0.447 123.384 122.820 0.195 0.000 1.969 75 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 75 A C 1.774 179.634 177.584 0.461 0.000 1.169 75 A CA 0.911 53.226 52.037 0.463 0.000 0.635 75 A CB -1.147 18.221 19.000 0.613 0.000 0.810 75 A HN 0.804 nan 8.150 nan 0.000 0.445 76 W N 0.572 121.982 121.300 0.184 0.000 2.436 76 W HA -0.067 4.593 4.660 -0.000 0.000 0.284 76 W C 2.149 178.762 176.519 0.156 0.000 1.225 76 W CA 1.088 58.570 57.345 0.228 0.000 1.271 76 W CB 0.005 29.541 29.460 0.127 0.000 1.114 76 W HN 0.430 nan 8.180 nan 0.000 0.559 77 A N 0.512 123.329 122.820 -0.005 0.000 1.877 77 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 77 A C 1.980 179.447 177.584 -0.194 0.000 1.186 77 A CA 2.188 54.123 52.037 -0.170 0.000 0.620 77 A CB -1.188 17.709 19.000 -0.171 0.000 0.822 77 A HN 0.115 nan 8.150 nan 0.000 0.443 78 V N -0.016 119.805 119.914 -0.155 0.000 2.392 78 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 78 V C 3.003 179.046 176.094 -0.086 0.000 1.059 78 V CA 1.942 64.131 62.300 -0.186 0.000 1.051 78 V CB -1.306 30.318 31.823 -0.333 0.000 0.658 78 V HN 0.620 nan 8.190 nan 0.000 0.455 79 A N -0.765 122.076 122.820 0.035 0.000 1.972 79 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 79 A C 2.237 179.707 177.584 -0.190 0.000 1.169 79 A CA 2.065 54.160 52.037 0.097 0.000 0.635 79 A CB -0.385 18.693 19.000 0.129 0.000 0.810 79 A HN 0.514 nan 8.150 nan 0.000 0.446 80 M N -0.991 118.384 119.600 -0.374 0.000 2.160 80 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 80 M C 2.580 178.791 176.300 -0.148 0.000 1.073 80 M CA 1.159 56.272 55.300 -0.312 0.000 1.142 80 M CB -0.343 32.042 32.600 -0.358 0.000 1.358 80 M HN 0.428 nan 8.290 nan 0.000 0.422 81 A N 0.576 123.317 122.820 -0.133 0.000 1.940 81 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 81 A C 2.013 179.565 177.584 -0.053 0.000 1.176 81 A CA 1.452 53.438 52.037 -0.086 0.000 0.631 81 A CB -0.889 18.051 19.000 -0.099 0.000 0.814 81 A HN 0.477 nan 8.150 nan 0.000 0.446 82 L N -1.360 119.838 121.223 -0.041 0.000 2.509 82 L HA 0.168 4.508 4.340 -0.000 0.000 0.222 82 L C 1.612 178.492 176.870 0.017 0.000 1.123 82 L CA 0.455 55.296 54.840 0.002 0.000 0.856 82 L CB -0.343 41.739 42.059 0.038 0.000 0.985 82 L HN 0.580 nan 8.230 nan 0.000 0.456 83 G N 0.542 109.339 108.800 -0.006 0.000 2.246 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 83 G C 0.415 175.335 174.900 0.034 0.000 1.055 83 G CA 0.353 45.453 45.100 0.001 0.000 0.851 83 G HN 0.206 nan 8.290 nan 0.000 0.500 84 V N -0.658 119.293 119.914 0.063 0.000 3.214 84 V HA 0.154 4.274 4.120 -0.000 0.000 0.330 84 V C 1.905 178.061 176.094 0.103 0.000 1.403 84 V CA 0.955 63.315 62.300 0.099 0.000 1.143 84 V CB 0.296 32.219 31.823 0.166 0.000 1.098 84 V HN 0.506 nan 8.190 nan 0.000 0.463 85 E N 0.433 120.672 120.200 0.065 0.000 2.130 85 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 85 E C 1.070 177.797 176.600 0.211 0.000 0.998 85 E CA 1.417 57.893 56.400 0.126 0.000 0.806 85 E CB -0.146 29.579 29.700 0.042 0.000 0.738 85 E HN 0.397 nan 8.360 nan 0.000 0.459 86 D N -0.409 120.073 120.400 0.136 0.000 2.841 86 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 86 D C 0.873 177.228 176.300 0.091 0.000 1.228 86 D CA 0.661 54.731 54.000 0.118 0.000 0.872 86 D CB 0.188 41.040 40.800 0.086 0.000 1.082 86 D HN 0.314 nan 8.370 nan 0.000 0.457 87 K N -1.447 119.008 120.400 0.091 0.000 2.633 87 K HA 0.046 4.366 4.320 -0.000 0.000 0.166 87 K C 1.346 177.949 176.600 0.004 0.000 1.858 87 K CA 0.162 56.476 56.287 0.045 0.000 1.287 87 K CB 0.032 32.551 32.500 0.033 0.000 1.944 87 K HN 0.073 nan 8.250 nan 0.000 0.583 88 V N 2.964 122.874 119.914 -0.007 0.000 3.235 88 V HA -0.091 4.029 4.120 -0.000 0.000 0.259 88 V C 2.869 178.940 176.094 -0.039 0.000 1.133 88 V CA 1.920 64.130 62.300 -0.151 0.000 1.128 88 V CB 0.043 31.616 31.823 -0.416 0.000 0.757 88 V HN 0.756 nan 8.190 nan 0.000 0.469 89 T N -0.390 114.265 114.554 0.168 0.000 2.652 89 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 89 T C 1.828 176.643 174.700 0.192 0.000 1.039 89 T CA 2.033 64.289 62.100 0.260 0.000 1.153 89 T CB -0.822 68.235 68.868 0.315 0.000 0.863 89 T HN 0.256 nan 8.240 nan 0.000 0.428 90 V N 3.585 123.592 119.914 0.154 0.000 2.237 90 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 90 V C 0.164 176.305 176.094 0.078 0.000 1.046 90 V CA 2.000 64.385 62.300 0.141 0.000 1.007 90 V CB -1.841 30.015 31.823 0.056 0.000 0.638 90 V HN 0.458 nan 8.190 nan 0.000 0.445 91 P HA -0.137 nan 4.420 nan 0.000 0.223 91 P C 1.789 179.001 177.300 -0.146 0.000 1.144 91 P CA 1.431 64.491 63.100 -0.066 0.000 0.783 91 P CB 0.026 31.663 31.700 -0.105 0.000 0.771 92 L N -2.603 118.449 121.223 -0.285 0.000 2.162 92 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 92 L C 2.561 179.158 176.870 -0.454 0.000 1.086 92 L CA 0.899 55.383 54.840 -0.593 0.000 0.778 92 L CB -0.647 40.660 42.059 -1.254 0.000 0.928 92 L HN -0.153 nan 8.230 nan 0.000 0.446 93 F N 0.762 120.640 119.950 -0.120 0.000 2.163 93 F HA -0.157 4.370 4.527 0.000 0.000 0.297 93 F C 2.532 178.435 175.800 0.172 0.000 1.094 93 F CA 1.270 59.365 58.000 0.158 0.000 1.290 93 F CB -0.309 38.823 39.000 0.220 0.000 1.017 93 F HN 0.059 nan 8.300 nan 0.000 0.483 94 E N -0.617 119.774 120.200 0.318 0.000 2.072 94 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 94 E C 2.517 179.161 176.600 0.074 0.000 0.985 94 E CA 0.957 57.487 56.400 0.216 0.000 0.801 94 E CB -0.620 29.171 29.700 0.152 0.000 0.750 94 E HN 0.436 nan 8.360 nan 0.000 0.452 95 G N 0.570 109.368 108.800 -0.004 0.000 2.471 95 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 95 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 95 G C 1.583 176.442 174.900 -0.069 0.000 1.125 95 G CA 0.465 45.532 45.100 -0.054 0.000 0.775 95 G HN 0.093 nan 8.290 nan 0.000 0.548 96 V N -0.392 119.475 119.914 -0.079 0.000 2.521 96 V HA -0.014 4.106 4.120 -0.000 0.000 0.239 96 V C 2.570 178.633 176.094 -0.052 0.000 1.053 96 V CA 1.323 63.548 62.300 -0.125 0.000 1.073 96 V CB -0.177 31.477 31.823 -0.282 0.000 0.746 96 V HN 0.309 nan 8.190 nan 0.000 0.476 97 Q N 0.222 120.038 119.800 0.026 0.000 2.339 97 Q HA 0.059 4.399 4.340 -0.000 0.000 0.205 97 Q C 2.160 178.131 176.000 -0.048 0.000 0.925 97 Q CA 1.316 57.124 55.803 0.009 0.000 0.898 97 Q CB 0.031 28.793 28.738 0.040 0.000 1.013 97 Q HN 0.684 nan 8.270 nan 0.000 0.504 98 K N 0.940 121.328 120.400 -0.020 0.000 2.218 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.222 98 K C 2.065 178.657 176.600 -0.013 0.000 1.030 98 K CA 1.258 57.524 56.287 -0.035 0.000 0.946 98 K CB -1.585 30.919 32.500 0.007 0.000 1.000 98 K HN 0.266 nan 8.250 nan 0.000 0.461 99 T N -1.096 113.460 114.554 0.003 0.000 2.833 99 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 99 T C 0.854 175.549 174.700 -0.008 0.000 1.054 99 T CA 1.489 63.587 62.100 -0.003 0.000 1.135 99 T CB -0.434 68.433 68.868 -0.002 0.000 0.869 99 T HN 0.581 nan 8.240 nan 0.000 0.466 100 Q N 0.673 120.465 119.800 -0.012 0.000 2.478 100 Q HA -0.189 4.151 4.340 -0.000 0.000 0.286 100 Q C 1.063 177.054 176.000 -0.014 0.000 1.299 100 Q CA 0.830 56.626 55.803 -0.012 0.000 0.826 100 Q CB -2.387 26.351 28.738 -0.001 0.000 1.199 100 Q HN 0.925 nan 8.270 nan 0.000 0.451 101 T N -3.318 111.221 114.554 -0.025 0.000 3.031 101 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 101 T C 0.871 175.551 174.700 -0.033 0.000 1.060 101 T CA 0.146 62.230 62.100 -0.027 0.000 1.135 101 T CB 0.177 69.025 68.868 -0.033 0.000 0.896 101 T HN 0.358 nan 8.240 nan 0.000 0.472 102 I N 2.452 122.993 120.570 -0.050 0.000 2.389 102 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 102 I C 1.095 177.198 176.117 -0.024 0.000 1.117 102 I CA -0.110 61.157 61.300 -0.056 0.000 1.317 102 I CB 0.367 38.303 38.000 -0.106 0.000 1.431 102 I HN 0.151 nan 8.210 nan 0.000 0.521 103 R N 3.559 124.061 120.500 0.002 0.000 2.549 103 R HA 0.205 4.545 4.340 -0.000 0.000 0.361 103 R C -0.210 176.121 176.300 0.051 0.000 0.969 103 R CA -0.072 56.052 56.100 0.039 0.000 1.158 103 R CB 0.771 31.091 30.300 0.032 0.000 1.456 103 R HN 0.757 nan 8.270 nan 0.000 0.540 104 S N -2.297 113.423 115.700 0.034 0.000 2.661 104 S HA 0.438 4.908 4.470 -0.000 0.000 0.268 104 S C 0.475 175.083 174.600 0.014 0.000 1.162 104 S CA -0.361 57.859 58.200 0.034 0.000 0.817 104 S CB 1.137 64.344 63.200 0.011 0.000 1.141 104 S HN -0.048 nan 8.310 nan 0.000 0.477 105 A N 1.244 124.063 122.820 -0.001 0.000 2.019 105 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 105 A C 2.183 179.690 177.584 -0.129 0.000 1.164 105 A CA 2.158 54.158 52.037 -0.062 0.000 0.644 105 A CB -1.489 17.449 19.000 -0.103 0.000 0.805 105 A HN 1.440 nan 8.150 nan 0.000 0.449 106 S N 0.249 115.887 115.700 -0.104 0.000 2.387 106 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 106 S C 1.410 175.942 174.600 -0.114 0.000 1.026 106 S CA 1.099 59.226 58.200 -0.121 0.000 0.972 106 S CB -0.469 62.678 63.200 -0.089 0.000 0.814 106 S HN 0.595 nan 8.310 nan 0.000 0.477 107 D N 1.853 122.206 120.400 -0.078 0.000 2.144 107 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 107 D C 1.969 178.220 176.300 -0.082 0.000 0.978 107 D CA 1.086 55.042 54.000 -0.073 0.000 0.833 107 D CB -0.206 40.563 40.800 -0.051 0.000 0.961 107 D HN 0.436 nan 8.370 nan 0.000 0.470 108 I N 0.930 121.463 120.570 -0.062 0.000 2.179 108 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 108 I C 2.755 178.858 176.117 -0.022 0.000 1.088 108 I CA 0.855 62.150 61.300 -0.009 0.000 1.357 108 I CB -0.289 37.766 38.000 0.092 0.000 1.051 108 I HN -0.103 nan 8.210 nan 0.000 0.409 109 R N 1.127 121.495 120.500 -0.219 0.000 2.091 109 R HA -0.259 4.081 4.340 -0.000 0.000 0.238 109 R C 1.942 178.029 176.300 -0.355 0.000 1.136 109 R CA 2.352 58.071 56.100 -0.634 0.000 0.959 109 R CB -0.319 29.604 30.300 -0.628 0.000 0.856 109 R HN 0.273 nan 8.270 nan 0.000 0.437 110 D N -0.686 119.592 120.400 -0.204 0.000 2.182 110 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 110 D C 1.738 177.979 176.300 -0.098 0.000 0.986 110 D CA 1.101 55.021 54.000 -0.133 0.000 0.847 110 D CB 0.233 40.973 40.800 -0.101 0.000 0.942 110 D HN 0.103 nan 8.370 nan 0.000 0.467 111 V N -0.243 119.614 119.914 -0.095 0.000 2.358 111 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 111 V C 1.984 178.007 176.094 -0.118 0.000 1.047 111 V CA 1.297 63.525 62.300 -0.119 0.000 1.035 111 V CB -0.643 31.072 31.823 -0.179 0.000 0.658 111 V HN 0.209 nan 8.190 nan 0.000 0.452 112 F N -0.036 119.821 119.950 -0.156 0.000 2.134 112 F HA -0.128 4.399 4.527 0.000 0.000 0.299 112 F C 2.184 177.933 175.800 -0.085 0.000 1.097 112 F CA 1.727 59.669 58.000 -0.097 0.000 1.264 112 F CB -0.403 38.526 39.000 -0.119 0.000 1.001 112 F HN 0.065 nan 8.300 nan 0.000 0.479 113 I N -0.312 120.286 120.570 0.048 0.000 2.226 113 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 113 I C 2.265 178.385 176.117 0.006 0.000 1.100 113 I CA 1.714 63.021 61.300 0.012 0.000 1.374 113 I CB -0.675 37.300 38.000 -0.042 0.000 1.057 113 I HN 0.236 nan 8.210 nan 0.000 0.413 114 N N 1.000 119.689 118.700 -0.018 0.000 2.309 114 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 114 N C 1.926 177.426 175.510 -0.017 0.000 1.018 114 N CA 0.910 53.946 53.050 -0.023 0.000 0.876 114 N CB 0.118 38.581 38.487 -0.039 0.000 0.972 114 N HN 0.334 nan 8.380 nan 0.000 0.434 115 A N 0.006 122.813 122.820 -0.021 0.000 1.968 115 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 115 A C 1.615 179.210 177.584 0.020 0.000 1.169 115 A CA 1.684 53.709 52.037 -0.020 0.000 0.638 115 A CB -0.305 18.654 19.000 -0.068 0.000 0.812 115 A HN 0.482 nan 8.150 nan 0.000 0.446 116 G N -2.104 106.723 108.800 0.046 0.000 2.507 116 G HA2 0.010 3.970 3.960 -0.000 0.000 0.205 116 G HA3 0.010 3.970 3.960 -0.000 0.000 0.205 116 G C -0.058 174.889 174.900 0.078 0.000 0.996 116 G CA -0.128 45.003 45.100 0.052 0.000 0.776 116 G HN 0.284 nan 8.290 nan 0.000 0.532 117 I N 1.705 122.346 120.570 0.118 0.000 2.392 117 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 117 I C 1.020 177.196 176.117 0.098 0.000 0.985 117 I CA -0.629 60.753 61.300 0.136 0.000 1.221 117 I CB 1.458 39.600 38.000 0.236 0.000 1.366 117 I HN 0.178 nan 8.210 nan 0.000 0.467 118 K N 3.805 124.251 120.400 0.076 0.000 2.436 118 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 118 K C 1.239 177.876 176.600 0.062 0.000 0.999 118 K CA 0.364 56.683 56.287 0.054 0.000 0.980 118 K CB -0.112 32.414 32.500 0.043 0.000 0.919 118 K HN 0.941 nan 8.250 nan 0.000 0.484 119 G N 0.398 109.218 108.800 0.035 0.000 2.479 119 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.220 119 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.220 119 G C 1.641 176.575 174.900 0.057 0.000 1.115 119 G CA 1.498 46.614 45.100 0.027 0.000 0.757 119 G HN 1.022 nan 8.290 nan 0.000 0.560 120 E N 0.991 121.219 120.200 0.047 0.000 2.122 120 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 120 E C 2.064 178.695 176.600 0.051 0.000 0.977 120 E CA 1.168 57.593 56.400 0.041 0.000 0.820 120 E CB -0.570 29.145 29.700 0.025 0.000 0.770 120 E HN 0.654 nan 8.360 nan 0.000 0.462 121 E N -0.893 119.342 120.200 0.059 0.000 2.058 121 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 121 E C 2.056 178.686 176.600 0.050 0.000 0.997 121 E CA 1.403 57.833 56.400 0.049 0.000 0.801 121 E CB -0.332 29.402 29.700 0.057 0.000 0.746 121 E HN 0.688 nan 8.360 nan 0.000 0.450 122 Y N 2.263 122.530 120.300 -0.055 0.000 2.114 122 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 122 Y C 1.913 177.781 175.900 -0.054 0.000 1.143 122 Y CA 1.875 59.907 58.100 -0.114 0.000 1.135 122 Y CB -0.140 38.221 38.460 -0.165 0.000 0.980 122 Y HN -0.036 nan 8.280 nan 0.000 0.499 123 D N 0.118 120.603 120.400 0.141 0.000 2.123 123 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 123 D C 2.192 178.495 176.300 0.005 0.000 0.992 123 D CA 1.511 55.543 54.000 0.052 0.000 0.833 123 D CB -0.276 40.566 40.800 0.071 0.000 0.954 123 D HN 0.523 nan 8.370 nan 0.000 0.455 124 A N 1.218 124.035 122.820 -0.004 0.000 1.930 124 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 124 A C 2.310 179.861 177.584 -0.055 0.000 1.175 124 A CA 1.856 53.881 52.037 -0.020 0.000 0.627 124 A CB -0.400 18.594 19.000 -0.010 0.000 0.815 124 A HN 0.252 nan 8.150 nan 0.000 0.443 125 A N -1.368 121.398 122.820 -0.091 0.000 1.929 125 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 125 A C 2.050 179.525 177.584 -0.181 0.000 1.176 125 A CA 1.137 53.091 52.037 -0.140 0.000 0.628 125 A CB -0.835 18.063 19.000 -0.171 0.000 0.816 125 A HN 0.845 nan 8.150 nan 0.000 0.444 126 W N 1.496 122.535 121.300 -0.435 0.000 2.342 126 W HA -0.136 4.524 4.660 -0.000 0.000 0.297 126 W C 0.561 176.919 176.519 -0.268 0.000 1.213 126 W CA 1.778 58.865 57.345 -0.430 0.000 1.251 126 W CB -0.263 28.884 29.460 -0.521 0.000 1.136 126 W HN 0.385 nan 8.180 nan 0.000 0.526 127 N N 1.080 119.752 118.700 -0.047 0.000 2.268 127 N HA -0.048 4.692 4.740 -0.000 0.000 0.204 127 N C 0.231 175.585 175.510 -0.260 0.000 1.124 127 N CA 0.547 53.514 53.050 -0.138 0.000 0.838 127 N CB 0.324 38.791 38.487 -0.033 0.000 0.994 127 N HN -0.041 nan 8.380 nan 0.000 0.489 128 S N -0.500 115.057 115.700 -0.239 0.000 2.586 128 S HA 0.275 4.745 4.470 -0.000 0.000 0.274 128 S C 1.079 175.545 174.600 -0.224 0.000 1.281 128 S CA -0.639 57.431 58.200 -0.216 0.000 1.035 128 S CB 0.646 63.781 63.200 -0.108 0.000 0.962 128 S HN -0.022 nan 8.310 nan 0.000 0.512 129 F N 1.593 121.489 119.950 -0.090 0.000 2.126 129 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 129 F C 2.553 178.293 175.800 -0.100 0.000 1.096 129 F CA 1.110 59.057 58.000 -0.088 0.000 1.255 129 F CB -0.971 37.991 39.000 -0.063 0.000 0.997 129 F HN 0.450 nan 8.300 nan 0.000 0.479 130 V N -0.759 119.213 119.914 0.096 0.000 2.453 130 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 130 V C 2.213 178.271 176.094 -0.059 0.000 1.068 130 V CA 1.524 63.830 62.300 0.008 0.000 1.070 130 V CB -0.922 30.894 31.823 -0.012 0.000 0.664 130 V HN 0.209 nan 8.190 nan 0.000 0.461 131 V N -0.626 119.220 119.914 -0.114 0.000 2.346 131 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 131 V C 2.401 178.378 176.094 -0.195 0.000 1.037 131 V CA 1.758 63.941 62.300 -0.195 0.000 1.029 131 V CB -0.536 31.107 31.823 -0.300 0.000 0.663 131 V HN 0.508 nan 8.190 nan 0.000 0.454 132 K N 0.108 120.407 120.400 -0.169 0.000 2.057 132 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 132 K C 2.485 179.040 176.600 -0.076 0.000 1.049 132 K CA 1.696 57.901 56.287 -0.136 0.000 0.931 132 K CB -0.396 32.050 32.500 -0.091 0.000 0.714 132 K HN 0.398 nan 8.250 nan 0.000 0.440 133 S N 0.829 116.510 115.700 -0.033 0.000 2.368 133 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 133 S C 1.891 176.449 174.600 -0.070 0.000 1.030 133 S CA 0.942 59.124 58.200 -0.030 0.000 0.999 133 S CB -0.091 63.104 63.200 -0.008 0.000 0.844 133 S HN 0.091 nan 8.310 nan 0.000 0.459 134 L N 1.425 122.591 121.223 -0.096 0.000 2.141 134 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 134 L C 2.463 179.235 176.870 -0.163 0.000 1.094 134 L CA 1.144 55.903 54.840 -0.136 0.000 0.763 134 L CB -0.954 41.023 42.059 -0.137 0.000 0.908 134 L HN 0.212 nan 8.230 nan 0.000 0.437 135 V N -0.667 119.164 119.914 -0.138 0.000 2.427 135 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 135 V C 2.587 178.624 176.094 -0.094 0.000 1.051 135 V CA 1.471 63.700 62.300 -0.118 0.000 1.048 135 V CB -1.009 30.732 31.823 -0.137 0.000 0.666 135 V HN 0.471 nan 8.190 nan 0.000 0.456 136 A N -0.520 122.251 122.820 -0.083 0.000 1.970 136 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 136 A C 2.314 179.862 177.584 -0.061 0.000 1.170 136 A CA 1.837 53.840 52.037 -0.056 0.000 0.645 136 A CB -0.562 18.415 19.000 -0.038 0.000 0.816 136 A HN 0.578 nan 8.150 nan 0.000 0.447 137 Q N -0.372 119.371 119.800 -0.096 0.000 2.046 137 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 137 Q C 2.051 177.948 176.000 -0.173 0.000 0.975 137 Q CA 1.826 57.566 55.803 -0.106 0.000 0.836 137 Q CB -0.846 27.820 28.738 -0.122 0.000 0.896 137 Q HN 0.862 nan 8.270 nan 0.000 0.428 138 Q N -0.170 119.426 119.800 -0.339 0.000 2.050 138 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 138 Q C 2.194 178.196 176.000 0.002 0.000 0.980 138 Q CA 1.621 57.186 55.803 -0.397 0.000 0.840 138 Q CB -0.075 28.449 28.738 -0.356 0.000 0.898 138 Q HN 0.808 nan 8.270 nan 0.000 0.424 139 E N 0.776 120.972 120.200 -0.007 0.000 2.085 139 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 139 E C 1.971 178.596 176.600 0.043 0.000 0.994 139 E CA 1.015 57.436 56.400 0.036 0.000 0.801 139 E CB -0.065 29.640 29.700 0.009 0.000 0.743 139 E HN 0.199 nan 8.360 nan 0.000 0.453 140 K N 0.776 121.193 120.400 0.028 0.000 2.025 140 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 140 K C 2.221 178.862 176.600 0.068 0.000 1.049 140 K CA 1.153 57.459 56.287 0.032 0.000 0.933 140 K CB -0.138 32.374 32.500 0.020 0.000 0.714 140 K HN 0.077 nan 8.250 nan 0.000 0.438 141 A N 1.180 124.091 122.820 0.152 0.000 1.917 141 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 141 A C 2.324 180.041 177.584 0.222 0.000 1.182 141 A CA 2.121 54.323 52.037 0.274 0.000 0.633 141 A CB -0.878 18.450 19.000 0.547 0.000 0.819 141 A HN 0.518 nan 8.150 nan 0.000 0.448 142 A N -0.776 122.159 122.820 0.192 0.000 2.067 142 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 142 A C 2.321 179.797 177.584 -0.180 0.000 1.158 142 A CA 1.788 53.689 52.037 -0.226 0.000 0.661 142 A CB -0.625 18.317 19.000 -0.096 0.000 0.801 142 A HN 1.004 nan 8.150 nan 0.000 0.452 143 A N -0.308 122.473 122.820 -0.065 0.000 1.984 143 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 143 A C 1.670 179.212 177.584 -0.070 0.000 1.173 143 A CA 1.275 53.275 52.037 -0.062 0.000 0.673 143 A CB -0.240 18.743 19.000 -0.027 0.000 0.830 143 A HN 0.397 nan 8.150 nan 0.000 0.453 144 D N 0.352 120.716 120.400 -0.060 0.000 2.077 144 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 144 D C 2.095 178.335 176.300 -0.101 0.000 0.989 144 D CA 2.272 56.236 54.000 -0.061 0.000 0.831 144 D CB -0.803 39.974 40.800 -0.039 0.000 0.979 144 D HN 0.420 nan 8.370 nan 0.000 0.449 145 V N -1.182 118.620 119.914 -0.188 0.000 3.383 145 V HA -0.091 4.029 4.120 -0.000 0.000 0.272 145 V C 0.222 176.239 176.094 -0.128 0.000 1.181 145 V CA 0.465 62.614 62.300 -0.250 0.000 1.171 145 V CB -1.396 29.978 31.823 -0.748 0.000 0.800 145 V HN 0.278 nan 8.190 nan 0.000 0.515 146 Q N -0.922 118.805 119.800 -0.122 0.000 2.452 146 Q HA -0.212 4.128 4.340 -0.000 0.000 0.318 146 Q C -0.071 175.873 176.000 -0.095 0.000 1.386 146 Q CA 0.669 56.418 55.803 -0.090 0.000 0.872 146 Q CB -1.699 27.009 28.738 -0.049 0.000 1.151 146 Q HN 0.672 nan 8.270 nan 0.000 0.417 147 L N -0.395 120.730 121.223 -0.163 0.000 2.499 147 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 147 L C 1.379 178.129 176.870 -0.200 0.000 1.195 147 L CA 2.057 56.804 54.840 -0.155 0.000 0.882 147 L CB 0.730 42.588 42.059 -0.334 0.000 1.133 147 L HN 0.349 nan 8.230 nan 0.000 0.483 148 R N 3.579 123.970 120.500 -0.182 0.000 2.287 148 R HA 0.605 4.945 4.340 -0.000 0.000 0.197 148 R C 0.684 176.743 176.300 -0.402 0.000 0.900 148 R CA 0.568 56.485 56.100 -0.304 0.000 1.052 148 R CB -0.312 29.883 30.300 -0.175 0.000 1.117 148 R HN 0.901 nan 8.270 nan 0.000 0.568 149 G N -0.430 108.286 108.800 -0.140 0.000 2.720 149 G HA2 0.543 4.503 3.960 -0.000 0.000 0.295 149 G HA3 0.543 4.503 3.960 -0.000 0.000 0.295 149 G C -0.968 174.036 174.900 0.173 0.000 1.437 149 G CA 0.250 45.385 45.100 0.058 0.000 0.886 149 G HN 0.915 nan 8.290 nan 0.000 0.509 150 V N -0.993 119.071 119.914 0.250 0.000 2.919 150 V HA 0.906 5.026 4.120 -0.000 0.000 0.316 150 V C -2.112 173.935 176.094 -0.079 0.000 1.077 150 V CA -2.201 60.151 62.300 0.087 0.000 0.977 150 V CB 1.817 33.687 31.823 0.078 0.000 1.039 150 V HN 0.733 nan 8.190 nan 0.000 0.441 151 P HA 0.672 nan 4.420 nan 0.000 0.274 151 P C -0.629 176.559 177.300 -0.187 0.000 1.256 151 P CA -0.145 62.776 63.100 -0.300 0.000 0.795 151 P CB 1.499 32.719 31.700 -0.800 0.000 1.038 152 A N 0.736 123.553 122.820 -0.005 0.000 2.594 152 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 152 A C -1.416 176.286 177.584 0.196 0.000 1.056 152 A CA -0.597 51.482 52.037 0.070 0.000 0.693 152 A CB 1.428 20.509 19.000 0.136 0.000 1.278 152 A HN 0.598 nan 8.150 nan 0.000 0.408 153 M N 1.696 121.320 119.600 0.040 0.000 2.271 153 M HA 0.761 5.241 4.480 -0.000 0.000 0.285 153 M C -2.201 174.034 176.300 -0.108 0.000 1.059 153 M CA -0.262 55.110 55.300 0.120 0.000 0.940 153 M CB 1.119 33.843 32.600 0.206 0.000 1.636 153 M HN 0.597 nan 8.290 nan 0.000 0.460 154 F N 3.323 123.364 119.950 0.152 0.000 2.507 154 F HA 0.819 5.346 4.527 0.000 0.000 0.327 154 F C -0.440 175.407 175.800 0.078 0.000 1.068 154 F CA -0.781 57.297 58.000 0.131 0.000 0.965 154 F CB 1.940 41.041 39.000 0.168 0.000 1.192 154 F HN 0.222 nan 8.300 nan 0.000 0.476 155 V N 1.792 121.864 119.914 0.263 0.000 2.709 155 V HA 0.309 4.429 4.120 -0.000 0.000 0.308 155 V C -0.233 175.986 176.094 0.208 0.000 1.062 155 V CA -1.284 61.118 62.300 0.171 0.000 0.901 155 V CB 1.632 33.502 31.823 0.078 0.000 1.003 155 V HN 0.827 nan 8.190 nan 0.000 0.425 156 N N 2.835 121.618 118.700 0.137 0.000 2.690 156 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 156 N C 1.308 176.861 175.510 0.071 0.000 1.125 156 N CA 1.981 55.097 53.050 0.111 0.000 0.794 156 N CB -1.092 37.497 38.487 0.169 0.000 1.152 156 N HN 1.716 nan 8.380 nan 0.000 0.571 157 G N -0.740 108.115 108.800 0.093 0.000 2.175 157 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.265 157 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.265 157 G C 0.711 175.615 174.900 0.006 0.000 0.979 157 G CA 1.223 46.357 45.100 0.057 0.000 0.663 157 G HN 0.583 nan 8.290 nan 0.000 0.533 158 K N -1.532 118.829 120.400 -0.064 0.000 2.517 158 K HA 0.297 4.617 4.320 -0.000 0.000 0.210 158 K C -0.657 175.628 176.600 -0.524 0.000 1.166 158 K CA -0.052 56.040 56.287 -0.325 0.000 1.030 158 K CB 1.200 33.382 32.500 -0.531 0.000 0.974 158 K HN 0.337 nan 8.250 nan 0.000 0.585 159 Y N 1.407 121.801 120.300 0.156 0.000 2.331 159 Y HA 0.261 4.811 4.550 0.000 0.000 0.326 159 Y C -0.543 175.437 175.900 0.133 0.000 1.020 159 Y CA -1.063 57.128 58.100 0.151 0.000 1.136 159 Y CB 1.681 40.173 38.460 0.052 0.000 1.157 159 Y HN -0.106 nan 8.280 nan 0.000 0.444 160 Q N 3.559 123.499 119.800 0.232 0.000 2.303 160 Q HA 0.435 4.775 4.340 -0.000 0.000 0.257 160 Q C -1.295 174.692 176.000 -0.022 0.000 0.941 160 Q CA -1.042 54.717 55.803 -0.074 0.000 0.931 160 Q CB 1.096 29.748 28.738 -0.143 0.000 1.215 160 Q HN 0.729 nan 8.270 nan 0.000 0.437 161 L N 4.863 126.014 121.223 -0.120 0.000 2.361 161 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 161 L C -1.090 175.774 176.870 -0.010 0.000 1.113 161 L CA 0.535 55.331 54.840 -0.072 0.000 0.849 161 L CB 0.408 42.341 42.059 -0.209 0.000 1.155 161 L HN 0.636 nan 8.230 nan 0.000 0.452 162 N N 7.432 126.171 118.700 0.064 0.000 2.439 162 N HA 0.343 5.083 4.740 -0.000 0.000 0.249 162 N C -1.818 173.822 175.510 0.216 0.000 1.003 162 N CA -1.021 52.096 53.050 0.110 0.000 0.942 162 N CB 1.046 39.583 38.487 0.083 0.000 1.115 162 N HN 0.506 nan 8.380 nan 0.000 0.505 163 P HA -0.114 nan 4.420 nan 0.000 0.236 163 P C 0.426 177.918 177.300 0.319 0.000 1.177 163 P CA 0.950 64.374 63.100 0.540 0.000 0.773 163 P CB 0.521 32.591 31.700 0.617 0.000 0.878 164 Q N 0.285 120.198 119.800 0.188 0.000 2.046 164 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 164 Q C 1.839 177.901 176.000 0.102 0.000 0.975 164 Q CA 1.393 57.259 55.803 0.105 0.000 0.836 164 Q CB -0.695 28.086 28.738 0.072 0.000 0.896 164 Q HN 0.239 nan 8.270 nan 0.000 0.428 165 G N 0.558 109.433 108.800 0.125 0.000 3.455 165 G HA2 0.348 4.308 3.960 -0.000 0.000 0.250 165 G HA3 0.348 4.308 3.960 -0.000 0.000 0.250 165 G C -0.348 174.652 174.900 0.166 0.000 1.071 165 G CA -0.003 45.166 45.100 0.115 0.000 1.812 165 G HN 0.016 nan 8.290 nan 0.000 0.643 166 M N -0.491 119.222 119.600 0.188 0.000 2.622 166 M HA 0.223 4.703 4.480 -0.000 0.000 0.276 166 M C -1.346 175.063 176.300 0.181 0.000 1.265 166 M CA -1.005 54.453 55.300 0.262 0.000 0.850 166 M CB 2.363 35.276 32.600 0.522 0.000 1.720 166 M HN 0.030 nan 8.290 nan 0.000 0.465 167 D N 0.701 121.228 120.400 0.212 0.000 2.488 167 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 167 D C 0.333 176.662 176.300 0.048 0.000 1.138 167 D CA 0.951 55.028 54.000 0.129 0.000 0.873 167 D CB 1.006 41.894 40.800 0.146 0.000 1.183 167 D HN 0.548 nan 8.370 nan 0.000 0.458 168 T N 1.680 116.213 114.554 -0.036 0.000 2.971 168 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 168 T C 1.798 176.466 174.700 -0.053 0.000 1.022 168 T CA 0.541 62.563 62.100 -0.131 0.000 0.980 168 T CB 0.105 68.891 68.868 -0.137 0.000 1.044 168 T HN 0.476 nan 8.240 nan 0.000 0.501 169 S N 2.617 118.314 115.700 -0.006 0.000 2.499 169 S HA 0.067 4.537 4.470 -0.000 0.000 0.206 169 S C 1.368 175.981 174.600 0.021 0.000 1.165 169 S CA 1.290 59.494 58.200 0.007 0.000 1.503 169 S CB -1.494 61.715 63.200 0.015 0.000 1.004 169 S HN 0.676 nan 8.310 nan 0.000 0.385 170 N N 0.441 119.165 118.700 0.039 0.000 2.438 170 N HA 0.481 5.221 4.740 -0.000 0.000 0.267 170 N C 1.082 176.637 175.510 0.076 0.000 1.222 170 N CA 0.664 53.742 53.050 0.046 0.000 0.930 170 N CB -0.523 37.990 38.487 0.043 0.000 1.083 170 N HN 1.022 nan 8.380 nan 0.000 0.476 171 M N 0.422 120.060 119.600 0.064 0.000 2.149 171 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 171 M C 2.110 178.470 176.300 0.101 0.000 1.064 171 M CA 2.936 58.292 55.300 0.093 0.000 1.102 171 M CB -1.867 30.766 32.600 0.055 0.000 1.369 171 M HN 0.969 nan 8.290 nan 0.000 0.408 172 D N -0.349 120.087 120.400 0.060 0.000 2.224 172 D HA 0.288 4.928 4.640 -0.000 0.000 0.205 172 D C 2.195 178.522 176.300 0.045 0.000 0.965 172 D CA 2.109 56.130 54.000 0.035 0.000 0.852 172 D CB -0.881 39.929 40.800 0.018 0.000 0.947 172 D HN 0.976 nan 8.370 nan 0.000 0.494 173 V N -0.743 119.217 119.914 0.078 0.000 2.548 173 V HA 0.145 4.265 4.120 -0.000 0.000 0.249 173 V C 2.378 178.559 176.094 0.146 0.000 1.055 173 V CA 1.890 64.244 62.300 0.091 0.000 1.065 173 V CB -0.612 31.264 31.823 0.090 0.000 0.681 173 V HN 0.428 nan 8.190 nan 0.000 0.462 174 F N 0.442 120.408 119.950 0.027 0.000 2.186 174 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 174 F C 2.188 178.019 175.800 0.052 0.000 1.090 174 F CA 1.852 59.881 58.000 0.049 0.000 1.307 174 F CB -0.357 38.660 39.000 0.028 0.000 1.019 174 F HN 0.045 nan 8.300 nan 0.000 0.489 175 V N 0.631 120.438 119.914 -0.180 0.000 2.233 175 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 175 V C 2.501 178.492 176.094 -0.171 0.000 1.050 175 V CA 2.450 64.577 62.300 -0.287 0.000 1.010 175 V CB -0.990 30.744 31.823 -0.148 0.000 0.637 175 V HN 0.415 nan 8.190 nan 0.000 0.444 176 Q N -0.652 119.105 119.800 -0.072 0.000 2.124 176 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 176 Q C 2.452 178.447 176.000 -0.009 0.000 0.977 176 Q CA 2.277 58.062 55.803 -0.031 0.000 0.850 176 Q CB -0.209 28.526 28.738 -0.005 0.000 0.901 176 Q HN 0.795 nan 8.270 nan 0.000 0.429 177 Q N -0.357 119.452 119.800 0.014 0.000 2.124 177 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 177 Q C 1.579 177.595 176.000 0.026 0.000 0.977 177 Q CA 1.686 57.531 55.803 0.070 0.000 0.850 177 Q CB -1.154 27.670 28.738 0.144 0.000 0.901 177 Q HN 0.702 nan 8.270 nan 0.000 0.429 178 Y N 0.349 120.505 120.300 -0.240 0.000 2.293 178 Y HA 0.117 4.667 4.550 -0.000 0.000 0.291 178 Y C 2.586 178.367 175.900 -0.198 0.000 1.137 178 Y CA 1.312 59.234 58.100 -0.297 0.000 1.202 178 Y CB -0.168 37.890 38.460 -0.669 0.000 0.990 178 Y HN 0.412 nan 8.280 nan 0.000 0.537 179 A N -0.462 122.339 122.820 -0.030 0.000 1.903 179 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 179 A C 1.887 179.411 177.584 -0.100 0.000 1.185 179 A CA 1.460 53.465 52.037 -0.052 0.000 0.628 179 A CB -0.567 18.413 19.000 -0.034 0.000 0.830 179 A HN 0.411 nan 8.150 nan 0.000 0.446 180 D N -0.626 119.735 120.400 -0.065 0.000 2.104 180 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 180 D C 2.031 178.207 176.300 -0.207 0.000 0.994 180 D CA 1.976 55.949 54.000 -0.046 0.000 0.830 180 D CB -0.665 40.189 40.800 0.089 0.000 0.959 180 D HN 0.412 nan 8.370 nan 0.000 0.452 181 T N -0.072 114.301 114.554 -0.301 0.000 2.881 181 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 181 T C 1.957 176.312 174.700 -0.574 0.000 1.068 181 T CA 0.889 62.575 62.100 -0.689 0.000 1.131 181 T CB -0.161 68.449 68.868 -0.429 0.000 0.871 181 T HN -0.079 nan 8.240 nan 0.000 0.479 182 V N 1.227 120.911 119.914 -0.384 0.000 2.453 182 V HA 0.038 4.158 4.120 -0.000 0.000 0.247 182 V C 3.147 179.093 176.094 -0.247 0.000 1.048 182 V CA 2.143 64.266 62.300 -0.296 0.000 1.049 182 V CB -1.142 30.560 31.823 -0.202 0.000 0.672 182 V HN 0.665 nan 8.190 nan 0.000 0.457 183 K N -0.744 119.524 120.400 -0.219 0.000 2.026 183 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 183 K C 2.253 178.731 176.600 -0.204 0.000 1.048 183 K CA 2.230 58.419 56.287 -0.163 0.000 0.929 183 K CB -1.735 30.698 32.500 -0.111 0.000 0.713 183 K HN 0.687 nan 8.250 nan 0.000 0.439 184 Y N 0.750 120.866 120.300 -0.307 0.000 2.145 184 Y HA 0.091 4.641 4.550 -0.000 0.000 0.286 184 Y C 2.704 178.379 175.900 -0.375 0.000 1.145 184 Y CA 1.964 59.862 58.100 -0.337 0.000 1.148 184 Y CB -0.885 37.249 38.460 -0.543 0.000 0.981 184 Y HN 0.206 nan 8.280 nan 0.000 0.507 185 L N 0.691 121.619 121.223 -0.492 0.000 2.079 185 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 185 L C 3.172 179.880 176.870 -0.270 0.000 1.081 185 L CA 1.501 56.042 54.840 -0.498 0.000 0.752 185 L CB -0.700 41.057 42.059 -0.504 0.000 0.896 185 L HN 0.653 nan 8.230 nan 0.000 0.433 186 S N 0.145 115.728 115.700 -0.194 0.000 2.368 186 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 186 S C 2.166 176.717 174.600 -0.082 0.000 1.029 186 S CA 1.690 59.828 58.200 -0.103 0.000 0.988 186 S CB -0.559 62.589 63.200 -0.088 0.000 0.838 186 S HN 0.450 nan 8.310 nan 0.000 0.462 187 E N 0.508 120.645 120.200 -0.105 0.000 2.152 187 E HA 0.247 4.597 4.350 -0.000 0.000 0.192 187 E C 1.410 177.970 176.600 -0.066 0.000 0.983 187 E CA 1.485 57.841 56.400 -0.073 0.000 0.818 187 E CB -1.208 28.449 29.700 -0.073 0.000 0.758 187 E HN 1.000 nan 8.360 nan 0.000 0.467 188 K N 0.000 120.335 120.400 -0.108 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 188 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543