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 1a2j_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 0.000 177.509 177.584 -0.125 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.042 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 Q N -1.146 118.525 119.800 -0.215 0.000 2.079 2 Q HA -0.004 4.337 4.340 0.000 0.000 0.200 2 Q C -0.611 175.007 176.000 -0.635 0.000 0.974 2 Q CA 1.654 57.191 55.803 -0.444 0.000 0.840 2 Q CB -0.083 28.320 28.738 -0.560 0.000 0.898 2 Q HN 0.637 nan 8.270 nan 0.000 0.430 3 Y N -0.652 119.481 120.300 -0.279 0.000 2.364 3 Y HA 0.607 5.157 4.550 0.000 0.000 0.340 3 Y C -0.025 175.859 175.900 -0.027 0.000 0.975 3 Y CA -0.249 57.724 58.100 -0.211 0.000 1.089 3 Y CB 1.809 39.947 38.460 -0.536 0.000 1.192 3 Y HN -0.026 nan 8.280 nan 0.000 0.454 4 E N 0.865 121.151 120.200 0.143 0.000 2.340 4 E HA 0.412 4.762 4.350 0.000 0.000 0.273 4 E C -1.699 174.733 176.600 -0.281 0.000 0.891 4 E CA -1.188 55.231 56.400 0.031 0.000 0.757 4 E CB 1.581 31.266 29.700 -0.025 0.000 1.231 4 E HN 0.694 nan 8.360 nan 0.000 0.439 5 D N -0.305 119.874 120.400 -0.369 0.000 2.458 5 D HA 0.424 5.064 4.640 0.000 0.000 0.243 5 D C 1.376 177.461 176.300 -0.358 0.000 1.146 5 D CA 2.551 56.155 54.000 -0.660 0.000 0.877 5 D CB 0.498 41.151 40.800 -0.245 0.000 1.176 5 D HN 1.133 nan 8.370 nan 0.000 0.461 6 G N 3.465 112.050 108.800 -0.358 0.000 2.313 6 G HA2 -0.301 3.659 3.960 0.000 0.000 0.215 6 G HA3 -0.301 3.659 3.960 0.000 0.000 0.215 6 G C 1.013 175.829 174.900 -0.140 0.000 1.023 6 G CA 0.482 45.478 45.100 -0.174 0.000 0.626 6 G HN 0.584 nan 8.290 nan 0.000 0.503 7 K N -0.073 120.228 120.400 -0.164 0.000 2.103 7 K HA 0.172 4.492 4.320 0.000 0.000 0.215 7 K C 2.391 178.970 176.600 -0.035 0.000 1.027 7 K CA 1.163 57.403 56.287 -0.077 0.000 0.953 7 K CB -0.093 32.373 32.500 -0.056 0.000 0.904 7 K HN 0.259 nan 8.250 nan 0.000 0.454 8 Q N -0.709 119.104 119.800 0.022 0.000 2.378 8 Q HA -0.026 4.314 4.340 0.000 0.000 0.205 8 Q C -0.555 175.544 176.000 0.164 0.000 0.954 8 Q CA 0.882 56.760 55.803 0.124 0.000 0.901 8 Q CB 0.097 28.986 28.738 0.252 0.000 0.981 8 Q HN 0.362 nan 8.270 nan 0.000 0.483 9 Y N -3.873 116.428 120.300 0.002 0.000 2.624 9 Y HA 0.652 5.201 4.550 -0.000 0.000 0.334 9 Y C -0.915 175.014 175.900 0.049 0.000 1.155 9 Y CA -1.580 56.520 58.100 -0.000 0.000 1.046 9 Y CB 0.632 39.082 38.460 -0.016 0.000 1.316 9 Y HN -0.131 nan 8.280 nan 0.000 0.457 10 T N -1.084 113.538 114.554 0.114 0.000 2.924 10 T HA 0.715 5.065 4.350 0.000 0.000 0.291 10 T C -0.763 174.112 174.700 0.291 0.000 1.045 10 T CA -0.884 61.261 62.100 0.074 0.000 1.015 10 T CB 1.713 70.614 68.868 0.055 0.000 1.103 10 T HN 0.745 nan 8.240 nan 0.000 0.496 11 T N 2.515 117.215 114.554 0.244 0.000 2.795 11 T HA 0.481 4.831 4.350 0.000 0.000 0.282 11 T C 0.266 175.055 174.700 0.148 0.000 0.980 11 T CA -0.672 61.592 62.100 0.273 0.000 1.012 11 T CB 0.450 69.479 68.868 0.267 0.000 0.936 11 T HN 0.477 nan 8.240 nan 0.000 0.457 12 L N 2.888 124.180 121.223 0.115 0.000 2.416 12 L HA 0.280 4.620 4.340 0.000 0.000 0.272 12 L C 2.117 179.012 176.870 0.042 0.000 1.161 12 L CA -0.238 54.653 54.840 0.086 0.000 0.845 12 L CB 0.147 42.252 42.059 0.077 0.000 1.119 12 L HN 0.981 nan 8.230 nan 0.000 0.464 13 E N 3.883 124.106 120.200 0.038 0.000 2.118 13 E HA -0.131 4.219 4.350 0.000 0.000 0.195 13 E C 0.561 177.165 176.600 0.008 0.000 0.992 13 E CA 1.337 57.750 56.400 0.022 0.000 0.804 13 E CB -0.135 29.576 29.700 0.017 0.000 0.741 13 E HN 0.436 nan 8.360 nan 0.000 0.458 14 K N 0.959 121.360 120.400 0.001 0.000 2.507 14 K HA 0.396 4.716 4.320 0.000 0.000 0.253 14 K C -2.864 173.723 176.600 -0.022 0.000 0.969 14 K CA -2.290 53.990 56.287 -0.011 0.000 0.908 14 K CB 1.661 34.153 32.500 -0.013 0.000 1.127 14 K HN 0.079 nan 8.250 nan 0.000 0.437 15 P HA 0.060 nan 4.420 nan 0.000 0.268 15 P C -0.391 176.885 177.300 -0.041 0.000 1.204 15 P CA -0.362 62.707 63.100 -0.053 0.000 0.768 15 P CB 0.596 32.255 31.700 -0.068 0.000 0.842 16 V N 3.217 123.105 119.914 -0.042 0.000 2.368 16 V HA 0.386 4.506 4.120 0.000 0.000 0.266 16 V C 0.715 176.796 176.094 -0.023 0.000 1.045 16 V CA -0.685 61.597 62.300 -0.031 0.000 0.899 16 V CB 0.249 32.050 31.823 -0.036 0.000 1.006 16 V HN 0.665 nan 8.190 nan 0.000 0.470 17 A N 4.038 126.848 122.820 -0.015 0.000 2.425 17 A HA 0.580 4.900 4.320 0.000 0.000 0.249 17 A C 1.464 179.047 177.584 -0.001 0.000 1.084 17 A CA 0.430 52.461 52.037 -0.010 0.000 0.781 17 A CB 0.009 19.005 19.000 -0.007 0.000 1.019 17 A HN 2.080 nan 8.150 nan 0.000 0.490 18 G N 0.272 109.073 108.800 0.001 0.000 2.168 18 G HA2 0.125 4.085 3.960 0.000 0.000 0.257 18 G HA3 0.125 4.085 3.960 0.000 0.000 0.257 18 G C 0.567 175.475 174.900 0.014 0.000 0.997 18 G CA 0.671 45.776 45.100 0.009 0.000 0.708 18 G HN 2.081 nan 8.290 nan 0.000 0.520 19 A N -0.019 122.806 122.820 0.008 0.000 2.332 19 A HA 0.736 5.056 4.320 0.000 0.000 0.258 19 A C -1.148 176.435 177.584 -0.002 0.000 1.087 19 A CA -0.857 51.186 52.037 0.010 0.000 0.802 19 A CB 0.269 19.271 19.000 0.003 0.000 1.042 19 A HN 0.220 nan 8.150 nan 0.000 0.489 20 P HA 0.109 nan 4.420 nan 0.000 0.267 20 P C 0.425 177.714 177.300 -0.019 0.000 1.200 20 P CA -0.034 63.042 63.100 -0.039 0.000 0.772 20 P CB 0.446 32.076 31.700 -0.117 0.000 0.855 21 Q N 0.352 120.147 119.800 -0.008 0.000 2.096 21 Q HA -0.099 4.241 4.340 0.000 0.000 0.208 21 Q C 0.004 176.016 176.000 0.020 0.000 0.993 21 Q CA 1.150 56.956 55.803 0.005 0.000 0.862 21 Q CB -0.118 28.620 28.738 0.000 0.000 0.915 21 Q HN 0.243 nan 8.270 nan 0.000 0.416 22 V N 0.994 120.914 119.914 0.010 0.000 2.488 22 V HA 0.321 4.442 4.120 0.000 0.000 0.293 22 V C -0.968 175.125 176.094 -0.002 0.000 1.027 22 V CA -0.404 61.916 62.300 0.033 0.000 0.862 22 V CB 1.752 33.595 31.823 0.034 0.000 1.008 22 V HN 0.168 nan 8.190 nan 0.000 0.428 23 L N 4.175 125.411 121.223 0.023 0.000 2.322 23 L HA 0.675 5.015 4.340 0.000 0.000 0.281 23 L C -0.228 176.635 176.870 -0.012 0.000 1.014 23 L CA -0.217 54.552 54.840 -0.119 0.000 0.815 23 L CB 1.921 43.858 42.059 -0.202 0.000 1.247 23 L HN 0.748 nan 8.230 nan 0.000 0.421 24 E N 3.869 123.997 120.200 -0.120 0.000 2.199 24 E HA 0.407 4.757 4.350 0.000 0.000 0.269 24 E C -1.807 174.755 176.600 -0.063 0.000 0.899 24 E CA -0.631 55.792 56.400 0.038 0.000 0.772 24 E CB 1.650 31.415 29.700 0.108 0.000 1.155 24 E HN 0.369 nan 8.360 nan 0.000 0.408 25 F N 4.602 124.679 119.950 0.211 0.000 2.469 25 F HA 0.525 5.052 4.527 -0.000 0.000 0.332 25 F C -0.131 175.741 175.800 0.120 0.000 1.103 25 F CA -0.528 57.575 58.000 0.171 0.000 0.979 25 F CB 1.063 40.162 39.000 0.164 0.000 1.137 25 F HN 0.437 nan 8.300 nan 0.000 0.463 26 F N -0.043 119.870 119.950 -0.061 0.000 2.985 26 F HA 0.808 5.335 4.527 0.000 0.000 0.322 26 F C -1.192 174.311 175.800 -0.495 0.000 1.187 26 F CA -1.355 56.505 58.000 -0.233 0.000 0.910 26 F CB 1.516 40.371 39.000 -0.242 0.000 1.411 26 F HN 0.330 nan 8.300 nan 0.000 0.492 27 S N -0.196 115.171 115.700 -0.554 0.000 2.533 27 S HA 0.512 4.983 4.470 0.000 0.000 0.271 27 S C -0.627 173.881 174.600 -0.154 0.000 1.143 27 S CA -0.592 57.118 58.200 -0.816 0.000 0.891 27 S CB 0.718 63.583 63.200 -0.559 0.000 1.105 27 S HN 0.607 nan 8.310 nan 0.000 0.468 28 F N 2.038 122.067 119.950 0.132 0.000 2.604 28 F HA 0.299 4.826 4.527 0.000 0.000 0.298 28 F C 0.970 176.856 175.800 0.145 0.000 1.131 28 F CA 0.389 58.365 58.000 -0.040 0.000 1.457 28 F CB -0.014 38.888 39.000 -0.164 0.000 1.095 28 F HN 0.576 nan 8.300 nan 0.000 0.574 29 F N 0.008 120.114 119.950 0.260 0.000 2.986 29 F HA 0.276 4.803 4.527 0.000 0.000 0.297 29 F C 0.170 176.066 175.800 0.161 0.000 1.210 29 F CA -0.960 57.157 58.000 0.196 0.000 1.346 29 F CB 0.444 39.526 39.000 0.136 0.000 1.007 29 F HN -0.128 nan 8.300 nan 0.000 0.512 30 C N 1.456 120.967 119.300 0.351 0.000 2.571 30 C HA 0.423 4.884 4.460 0.000 0.000 0.343 30 C C -1.592 173.592 174.990 0.324 0.000 1.082 30 C CA -2.095 57.103 59.018 0.299 0.000 1.339 30 C CB 0.553 28.422 27.740 0.216 0.000 1.893 30 C HN 0.245 nan 8.230 nan 0.000 0.445 31 P HA -0.180 nan 4.420 nan 0.000 0.216 31 P C 1.378 178.762 177.300 0.140 0.000 1.157 31 P CA 1.871 65.067 63.100 0.160 0.000 0.880 31 P CB -0.098 31.660 31.700 0.096 0.000 0.791 32 H N -1.938 117.215 119.070 0.138 0.000 2.457 32 H HA -0.047 4.509 4.556 0.000 0.000 0.294 32 H C 1.900 177.315 175.328 0.146 0.000 1.064 32 H CA 1.027 57.152 56.048 0.129 0.000 1.330 32 H CB -0.605 29.219 29.762 0.103 0.000 1.395 32 H HN 0.229 nan 8.280 nan 0.000 0.541 33 C N 0.324 119.783 119.300 0.266 0.000 2.457 33 C HA -0.128 4.332 4.460 0.000 0.000 0.278 33 C C 2.615 177.645 174.990 0.067 0.000 1.309 33 C CA 0.252 59.400 59.018 0.217 0.000 1.735 33 C CB -1.243 26.700 27.740 0.339 0.000 1.992 33 C HN 0.554 nan 8.230 nan 0.000 0.493 34 Y N 1.898 122.132 120.300 -0.110 0.000 2.114 34 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 34 Y C 2.665 178.342 175.900 -0.372 0.000 1.143 34 Y CA 1.885 59.668 58.100 -0.529 0.000 1.135 34 Y CB -0.568 37.758 38.460 -0.224 0.000 0.980 34 Y HN 0.371 nan 8.280 nan 0.000 0.499 35 Q N -0.958 118.864 119.800 0.035 0.000 2.061 35 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 35 Q C 2.247 178.179 176.000 -0.114 0.000 0.984 35 Q CA 1.982 57.762 55.803 -0.038 0.000 0.846 35 Q CB -0.612 28.136 28.738 0.017 0.000 0.902 35 Q HN 0.575 nan 8.270 nan 0.000 0.421 36 F N 1.657 121.507 119.950 -0.167 0.000 2.120 36 F HA -0.275 4.252 4.527 0.000 0.000 0.300 36 F C 2.147 177.780 175.800 -0.278 0.000 1.095 36 F CA 1.528 59.428 58.000 -0.167 0.000 1.249 36 F CB 0.212 39.164 39.000 -0.081 0.000 0.995 36 F HN 0.035 nan 8.300 nan 0.000 0.480 37 E N -0.101 119.992 120.200 -0.178 0.000 2.035 37 E HA -0.081 4.270 4.350 0.000 0.000 0.191 37 E C 2.203 178.512 176.600 -0.485 0.000 0.966 37 E CA 0.910 57.126 56.400 -0.308 0.000 0.823 37 E CB -0.609 28.871 29.700 -0.366 0.000 0.791 37 E HN 0.382 nan 8.360 nan 0.000 0.459 38 E N 0.831 120.570 120.200 -0.769 0.000 2.152 38 E HA -0.057 4.293 4.350 0.000 0.000 0.192 38 E C 2.283 178.372 176.600 -0.850 0.000 0.983 38 E CA 0.551 56.474 56.400 -0.794 0.000 0.818 38 E CB -0.056 28.909 29.700 -1.226 0.000 0.758 38 E HN 0.047 nan 8.360 nan 0.000 0.467 39 V N 0.615 120.105 119.914 -0.708 0.000 2.398 39 V HA -0.116 4.004 4.120 0.000 0.000 0.236 39 V C 2.240 177.985 176.094 -0.581 0.000 1.054 39 V CA 0.781 62.784 62.300 -0.495 0.000 1.060 39 V CB -0.486 31.210 31.823 -0.211 0.000 0.707 39 V HN 0.083 nan 8.190 nan 0.000 0.480 40 L N -0.417 120.555 121.223 -0.419 0.000 2.291 40 L HA 0.066 4.406 4.340 0.000 0.000 0.214 40 L C 1.041 177.736 176.870 -0.291 0.000 1.120 40 L CA 1.147 55.812 54.840 -0.292 0.000 0.799 40 L CB -1.010 40.928 42.059 -0.202 0.000 0.925 40 L HN 0.470 nan 8.230 nan 0.000 0.446 41 H N -1.696 117.211 119.070 -0.272 0.000 2.770 41 H HA -0.162 4.394 4.556 0.000 0.000 0.309 41 H C 1.520 176.636 175.328 -0.354 0.000 1.206 41 H CA 0.599 56.485 56.048 -0.270 0.000 1.147 41 H CB -1.362 28.289 29.762 -0.184 0.000 1.422 41 H HN 0.189 nan 8.280 nan 0.000 0.420 42 I N -0.393 119.859 120.570 -0.531 0.000 2.163 42 I HA -0.245 3.925 4.170 0.000 0.000 0.243 42 I C 2.329 178.160 176.117 -0.477 0.000 1.085 42 I CA 1.461 62.305 61.300 -0.760 0.000 1.347 42 I CB -0.931 36.022 38.000 -1.746 0.000 1.044 42 I HN 0.189 nan 8.210 nan 0.000 0.408 43 S N 0.932 116.428 115.700 -0.340 0.000 2.351 43 S HA -0.206 4.264 4.470 0.000 0.000 0.220 43 S C 1.632 176.184 174.600 -0.080 0.000 1.035 43 S CA 1.660 59.792 58.200 -0.113 0.000 1.031 43 S CB -0.393 62.790 63.200 -0.029 0.000 0.928 43 S HN 0.465 nan 8.310 nan 0.000 0.433 44 D N 1.365 121.720 120.400 -0.075 0.000 2.123 44 D HA -0.097 4.543 4.640 0.000 0.000 0.196 44 D C 1.758 178.016 176.300 -0.070 0.000 0.992 44 D CA 0.843 54.805 54.000 -0.065 0.000 0.833 44 D CB -0.541 40.207 40.800 -0.087 0.000 0.954 44 D HN 0.353 nan 8.370 nan 0.000 0.455 45 N N 0.510 119.154 118.700 -0.093 0.000 2.188 45 N HA -0.098 4.642 4.740 0.000 0.000 0.184 45 N C 2.084 177.557 175.510 -0.062 0.000 1.018 45 N CA 0.519 53.519 53.050 -0.084 0.000 0.858 45 N CB 0.033 38.453 38.487 -0.111 0.000 0.989 45 N HN 0.068 nan 8.380 nan 0.000 0.426 46 V N 1.883 121.758 119.914 -0.065 0.000 2.307 46 V HA -0.202 3.918 4.120 0.000 0.000 0.245 46 V C 2.287 178.376 176.094 -0.009 0.000 1.045 46 V CA 1.511 63.803 62.300 -0.014 0.000 1.024 46 V CB -0.362 31.476 31.823 0.024 0.000 0.651 46 V HN 0.251 nan 8.190 nan 0.000 0.449 47 K N 0.418 120.810 120.400 -0.014 0.000 2.063 47 K HA -0.235 4.085 4.320 0.000 0.000 0.208 47 K C 2.480 179.072 176.600 -0.014 0.000 1.048 47 K CA 2.126 58.408 56.287 -0.009 0.000 0.928 47 K CB -0.375 32.121 32.500 -0.008 0.000 0.713 47 K HN 0.531 nan 8.250 nan 0.000 0.442 48 K N 1.789 122.175 120.400 -0.023 0.000 2.211 48 K HA -0.158 4.162 4.320 0.000 0.000 0.204 48 K C 1.668 178.257 176.600 -0.017 0.000 1.047 48 K CA 1.753 58.026 56.287 -0.023 0.000 0.935 48 K CB -0.373 32.109 32.500 -0.031 0.000 0.728 48 K HN 0.241 nan 8.250 nan 0.000 0.452 49 K N -0.503 119.887 120.400 -0.016 0.000 2.358 49 K HA 0.302 4.622 4.320 0.000 0.000 0.197 49 K C -0.078 176.513 176.600 -0.013 0.000 1.025 49 K CA -0.373 55.906 56.287 -0.012 0.000 1.104 49 K CB 0.138 32.633 32.500 -0.010 0.000 0.855 49 K HN 0.257 nan 8.250 nan 0.000 0.531 50 L N 2.930 124.146 121.223 -0.013 0.000 2.485 50 L HA 0.069 4.409 4.340 0.000 0.000 0.275 50 L C -2.008 174.853 176.870 -0.016 0.000 1.207 50 L CA -1.654 53.177 54.840 -0.015 0.000 0.855 50 L CB -0.152 41.901 42.059 -0.009 0.000 1.114 50 L HN -0.127 nan 8.230 nan 0.000 0.485 51 P HA 0.045 nan 4.420 nan 0.000 0.271 51 P C -0.813 176.478 177.300 -0.015 0.000 1.244 51 P CA -0.469 62.619 63.100 -0.020 0.000 0.793 51 P CB 0.394 32.077 31.700 -0.029 0.000 0.984 52 E N 0.277 120.469 120.200 -0.012 0.000 2.414 52 E HA 0.243 4.593 4.350 0.000 0.000 0.263 52 E C 1.074 177.668 176.600 -0.009 0.000 1.000 52 E CA 0.766 57.161 56.400 -0.009 0.000 0.914 52 E CB -0.292 29.404 29.700 -0.007 0.000 0.948 52 E HN 0.776 nan 8.360 nan 0.000 0.444 53 G N 1.906 110.703 108.800 -0.006 0.000 2.179 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 53 G C 0.163 175.060 174.900 -0.005 0.000 0.977 53 G CA 0.106 45.203 45.100 -0.005 0.000 0.641 53 G HN 0.403 nan 8.290 nan 0.000 0.533 54 V N 1.970 121.880 119.914 -0.007 0.000 2.370 54 V HA 0.563 4.683 4.120 0.000 0.000 0.279 54 V C 0.196 176.288 176.094 -0.002 0.000 1.029 54 V CA -0.761 61.535 62.300 -0.007 0.000 0.870 54 V CB 1.616 33.432 31.823 -0.013 0.000 0.984 54 V HN 0.202 nan 8.190 nan 0.000 0.451 55 K N 4.548 124.948 120.400 0.000 0.000 2.156 55 K HA 0.627 4.947 4.320 0.000 0.000 0.250 55 K C -0.612 175.991 176.600 0.004 0.000 0.955 55 K CA -0.708 55.581 56.287 0.004 0.000 0.855 55 K CB 2.589 35.093 32.500 0.006 0.000 1.101 55 K HN 0.639 nan 8.250 nan 0.000 0.434 56 M N 0.902 120.509 119.600 0.011 0.000 2.404 56 M HA 0.310 4.790 4.480 0.000 0.000 0.338 56 M C -0.967 175.338 176.300 0.009 0.000 1.150 56 M CA -0.136 55.171 55.300 0.012 0.000 1.016 56 M CB 1.654 34.271 32.600 0.028 0.000 1.672 56 M HN 0.446 nan 8.290 nan 0.000 0.448 57 T N 4.280 118.814 114.554 -0.033 0.000 2.876 57 T HA 0.519 4.869 4.350 0.000 0.000 0.289 57 T C -1.192 173.462 174.700 -0.075 0.000 1.014 57 T CA -0.866 61.198 62.100 -0.061 0.000 0.986 57 T CB 1.589 70.333 68.868 -0.206 0.000 1.021 57 T HN 0.563 nan 8.240 nan 0.000 0.458 58 K N 2.258 122.738 120.400 0.132 0.000 2.413 58 K HA 0.500 4.820 4.320 0.000 0.000 0.257 58 K C -1.461 175.521 176.600 0.637 0.000 0.946 58 K CA -0.898 55.562 56.287 0.288 0.000 0.823 58 K CB 1.661 34.394 32.500 0.389 0.000 1.109 58 K HN 0.439 nan 8.250 nan 0.000 0.427 59 Y N 1.080 121.474 120.300 0.157 0.000 2.409 59 Y HA 0.244 4.794 4.550 0.000 0.000 0.339 59 Y C 0.359 176.178 175.900 -0.136 0.000 1.033 59 Y CA -1.159 57.006 58.100 0.108 0.000 1.094 59 Y CB 1.178 39.560 38.460 -0.131 0.000 1.210 59 Y HN 0.495 nan 8.280 nan 0.000 0.456 60 H N 2.898 121.839 119.070 -0.215 0.000 2.473 60 H HA 0.527 5.083 4.556 0.000 0.000 0.327 60 H C -0.831 174.315 175.328 -0.303 0.000 1.105 60 H CA -0.514 55.094 56.048 -0.732 0.000 1.280 60 H CB 1.699 31.000 29.762 -0.769 0.000 1.450 60 H HN 0.549 nan 8.280 nan 0.000 0.492 61 V N 3.061 122.538 119.914 -0.729 0.000 2.743 61 V HA 0.218 4.338 4.120 0.000 0.000 0.301 61 V C 0.593 176.371 176.094 -0.528 0.000 1.057 61 V CA -0.694 61.260 62.300 -0.576 0.000 1.006 61 V CB 1.504 32.752 31.823 -0.958 0.000 1.024 61 V HN 0.897 nan 8.190 nan 0.000 0.473 62 N N 1.805 120.308 118.700 -0.329 0.000 2.205 62 N HA 0.081 4.821 4.740 0.000 0.000 0.201 62 N C 0.594 176.046 175.510 -0.096 0.000 1.128 62 N CA 0.248 53.221 53.050 -0.127 0.000 0.867 62 N CB -0.315 38.169 38.487 -0.004 0.000 0.996 62 N HN 0.802 nan 8.380 nan 0.000 0.503 63 F N -0.856 119.063 119.950 -0.052 0.000 2.773 63 F HA 0.535 5.062 4.527 -0.000 0.000 0.304 63 F C 0.214 175.975 175.800 -0.064 0.000 1.129 63 F CA -0.835 57.132 58.000 -0.056 0.000 1.378 63 F CB -0.290 38.675 39.000 -0.059 0.000 1.095 63 F HN -0.155 nan 8.300 nan 0.000 0.565 64 M N 0.356 119.895 119.600 -0.102 0.000 2.464 64 M HA 0.565 5.045 4.480 0.000 0.000 0.308 64 M C 0.785 176.962 176.300 -0.206 0.000 1.127 64 M CA -0.293 54.961 55.300 -0.077 0.000 0.913 64 M CB 2.191 34.749 32.600 -0.069 0.000 1.689 64 M HN 0.203 nan 8.290 nan 0.000 0.445 65 G N 1.355 109.897 108.800 -0.431 0.000 2.143 65 G HA2 -0.029 3.931 3.960 0.000 0.000 0.249 65 G HA3 -0.029 3.931 3.960 0.000 0.000 0.249 65 G C 0.513 175.083 174.900 -0.550 0.000 0.981 65 G CA 0.297 44.764 45.100 -1.053 0.000 0.665 65 G HN 1.505 nan 8.290 nan 0.000 0.528 66 G N 0.099 108.742 108.800 -0.261 0.000 2.582 66 G HA2 -0.293 3.668 3.960 0.000 0.000 0.288 66 G HA3 -0.293 3.668 3.960 0.000 0.000 0.288 66 G C 0.748 175.604 174.900 -0.072 0.000 1.247 66 G CA 1.061 46.083 45.100 -0.130 0.000 0.972 66 G HN 0.713 nan 8.290 nan 0.000 0.557 67 D N -0.078 120.303 120.400 -0.032 0.000 2.144 67 D HA -0.028 4.612 4.640 0.000 0.000 0.199 67 D C 2.536 178.863 176.300 0.044 0.000 0.984 67 D CA 1.068 55.076 54.000 0.014 0.000 0.834 67 D CB -0.193 40.624 40.800 0.028 0.000 0.955 67 D HN 0.306 nan 8.370 nan 0.000 0.465 68 L N 0.386 121.633 121.223 0.039 0.000 2.131 68 L HA -0.093 4.247 4.340 0.000 0.000 0.210 68 L C 2.188 179.146 176.870 0.146 0.000 1.092 68 L CA 1.399 56.311 54.840 0.121 0.000 0.759 68 L CB -0.563 41.618 42.059 0.204 0.000 0.903 68 L HN 0.101 nan 8.230 nan 0.000 0.435 69 G N -0.409 108.423 108.800 0.053 0.000 2.422 69 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 69 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 69 G C 1.600 176.580 174.900 0.133 0.000 1.146 69 G CA 0.559 45.727 45.100 0.113 0.000 0.769 69 G HN 0.219 nan 8.290 nan 0.000 0.547 70 K N 0.673 121.121 120.400 0.081 0.000 2.025 70 K HA -0.007 4.313 4.320 0.000 0.000 0.207 70 K C 2.216 178.874 176.600 0.095 0.000 1.049 70 K CA 1.248 57.577 56.287 0.069 0.000 0.933 70 K CB -0.254 32.277 32.500 0.051 0.000 0.714 70 K HN 0.121 nan 8.250 nan 0.000 0.438 71 D N 0.227 120.719 120.400 0.154 0.000 2.144 71 D HA -0.142 4.498 4.640 0.000 0.000 0.199 71 D C 1.833 178.282 176.300 0.248 0.000 0.984 71 D CA 0.964 55.126 54.000 0.270 0.000 0.834 71 D CB -0.057 40.915 40.800 0.286 0.000 0.955 71 D HN 0.138 nan 8.370 nan 0.000 0.465 72 L N 0.575 121.895 121.223 0.162 0.000 2.201 72 L HA -0.119 4.221 4.340 0.000 0.000 0.212 72 L C 2.426 179.213 176.870 -0.138 0.000 1.105 72 L CA 0.924 55.796 54.840 0.053 0.000 0.775 72 L CB -0.376 41.715 42.059 0.054 0.000 0.913 72 L HN 0.004 nan 8.230 nan 0.000 0.440 73 T N -1.378 113.138 114.554 -0.064 0.000 2.812 73 T HA -0.240 4.110 4.350 0.000 0.000 0.264 73 T C 1.831 176.545 174.700 0.024 0.000 1.042 73 T CA 1.222 63.335 62.100 0.023 0.000 1.140 73 T CB -0.039 68.905 68.868 0.128 0.000 0.870 73 T HN 0.332 nan 8.240 nan 0.000 0.445 74 Q N 0.509 120.266 119.800 -0.071 0.000 2.123 74 Q HA 0.037 4.377 4.340 0.000 0.000 0.199 74 Q C 2.449 178.343 176.000 -0.176 0.000 0.966 74 Q CA 1.155 56.780 55.803 -0.296 0.000 0.845 74 Q CB -0.251 28.056 28.738 -0.718 0.000 0.907 74 Q HN 0.515 nan 8.270 nan 0.000 0.439 75 A N 0.598 123.497 122.820 0.133 0.000 1.972 75 A HA -0.196 4.124 4.320 0.000 0.000 0.219 75 A C 1.803 179.599 177.584 0.353 0.000 1.169 75 A CA 1.088 53.305 52.037 0.299 0.000 0.635 75 A CB -1.226 18.037 19.000 0.439 0.000 0.810 75 A HN 0.812 nan 8.150 nan 0.000 0.446 76 W N 0.527 121.914 121.300 0.146 0.000 2.436 76 W HA -0.084 4.576 4.660 0.000 0.000 0.284 76 W C 2.208 178.812 176.519 0.142 0.000 1.225 76 W CA 1.245 58.722 57.345 0.220 0.000 1.271 76 W CB -0.049 29.501 29.460 0.150 0.000 1.114 76 W HN 0.435 nan 8.180 nan 0.000 0.559 77 A N 0.351 123.181 122.820 0.016 0.000 1.902 77 A HA -0.177 4.143 4.320 0.000 0.000 0.217 77 A C 2.024 179.507 177.584 -0.168 0.000 1.181 77 A CA 2.036 53.989 52.037 -0.139 0.000 0.623 77 A CB -1.143 17.749 19.000 -0.179 0.000 0.818 77 A HN 0.111 nan 8.150 nan 0.000 0.443 78 V N -0.069 119.760 119.914 -0.141 0.000 2.287 78 V HA -0.278 3.842 4.120 0.000 0.000 0.248 78 V C 3.075 179.163 176.094 -0.011 0.000 1.053 78 V CA 2.001 64.218 62.300 -0.139 0.000 1.027 78 V CB -1.260 30.390 31.823 -0.289 0.000 0.646 78 V HN 0.626 nan 8.190 nan 0.000 0.447 79 A N -0.653 122.224 122.820 0.096 0.000 1.908 79 A HA -0.265 4.055 4.320 0.000 0.000 0.218 79 A C 2.243 179.718 177.584 -0.181 0.000 1.181 79 A CA 2.400 54.486 52.037 0.081 0.000 0.627 79 A CB -0.468 18.511 19.000 -0.035 0.000 0.818 79 A HN 0.516 nan 8.150 nan 0.000 0.445 80 M N -0.864 118.531 119.600 -0.342 0.000 2.123 80 M HA -0.084 4.396 4.480 0.000 0.000 0.263 80 M C 2.597 178.824 176.300 -0.122 0.000 1.069 80 M CA 1.288 56.429 55.300 -0.266 0.000 1.133 80 M CB -0.463 31.975 32.600 -0.270 0.000 1.356 80 M HN 0.470 nan 8.290 nan 0.000 0.415 81 A N 0.599 123.355 122.820 -0.106 0.000 1.908 81 A HA -0.129 4.191 4.320 0.000 0.000 0.218 81 A C 1.970 179.537 177.584 -0.029 0.000 1.181 81 A CA 1.476 53.474 52.037 -0.064 0.000 0.627 81 A CB -0.878 18.075 19.000 -0.079 0.000 0.818 81 A HN 0.504 nan 8.150 nan 0.000 0.445 82 L N -1.263 119.955 121.223 -0.009 0.000 2.592 82 L HA 0.216 4.556 4.340 0.000 0.000 0.227 82 L C 1.525 178.408 176.870 0.022 0.000 1.127 82 L CA 0.378 55.235 54.840 0.028 0.000 0.884 82 L CB -0.345 41.764 42.059 0.083 0.000 1.065 82 L HN 0.574 nan 8.230 nan 0.000 0.457 83 G N 1.237 110.031 108.800 -0.009 0.000 2.221 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 83 G C 0.542 175.440 174.900 -0.004 0.000 1.041 83 G CA 0.449 45.540 45.100 -0.014 0.000 0.807 83 G HN 0.365 nan 8.290 nan 0.000 0.502 84 V N -3.545 116.367 119.914 -0.002 0.000 3.043 84 V HA 0.456 4.576 4.120 0.000 0.000 0.357 84 V C 1.496 177.572 176.094 -0.030 0.000 1.372 84 V CA 0.793 63.095 62.300 0.004 0.000 1.214 84 V CB 0.120 31.971 31.823 0.045 0.000 1.224 84 V HN 0.392 nan 8.190 nan 0.000 0.507 85 E N 0.833 120.996 120.200 -0.061 0.000 2.049 85 E HA -0.218 4.132 4.350 0.000 0.000 0.198 85 E C 1.222 177.901 176.600 0.133 0.000 1.007 85 E CA 1.916 58.295 56.400 -0.036 0.000 0.809 85 E CB -0.074 29.598 29.700 -0.046 0.000 0.749 85 E HN 0.633 nan 8.360 nan 0.000 0.450 86 D N 0.030 120.484 120.400 0.090 0.000 2.378 86 D HA -0.046 4.594 4.640 0.000 0.000 0.227 86 D C 1.138 177.471 176.300 0.055 0.000 1.012 86 D CA 0.708 54.763 54.000 0.092 0.000 0.905 86 D CB 0.158 40.996 40.800 0.063 0.000 0.895 86 D HN 0.167 nan 8.370 nan 0.000 0.532 87 K N -0.169 120.243 120.400 0.019 0.000 2.348 87 K HA 0.031 4.352 4.320 0.000 0.000 0.194 87 K C 1.859 178.418 176.600 -0.068 0.000 1.052 87 K CA 0.207 56.480 56.287 -0.023 0.000 1.004 87 K CB 1.038 33.513 32.500 -0.042 0.000 0.873 87 K HN 0.031 nan 8.250 nan 0.000 0.523 88 V N -3.097 116.766 119.914 -0.084 0.000 3.635 88 V HA 0.083 4.203 4.120 0.000 0.000 0.266 88 V C 1.668 177.774 176.094 0.019 0.000 1.316 88 V CA 0.319 62.514 62.300 -0.175 0.000 1.060 88 V CB 0.204 31.693 31.823 -0.557 0.000 0.820 88 V HN -0.034 nan 8.190 nan 0.000 0.447 89 T N 1.882 116.572 114.554 0.225 0.000 2.635 89 T HA -0.189 4.161 4.350 0.000 0.000 0.267 89 T C 1.952 176.864 174.700 0.353 0.000 1.040 89 T CA 2.379 64.719 62.100 0.399 0.000 1.156 89 T CB -0.340 68.775 68.868 0.412 0.000 0.863 89 T HN 0.375 nan 8.240 nan 0.000 0.430 90 V N 2.826 122.879 119.914 0.231 0.000 2.237 90 V HA -0.121 3.999 4.120 0.000 0.000 0.245 90 V C -0.226 175.965 176.094 0.162 0.000 1.046 90 V CA 1.872 64.295 62.300 0.205 0.000 1.007 90 V CB -1.627 30.265 31.823 0.116 0.000 0.638 90 V HN 0.427 nan 8.190 nan 0.000 0.445 91 P HA -0.148 nan 4.420 nan 0.000 0.218 91 P C 1.904 179.187 177.300 -0.029 0.000 1.149 91 P CA 1.521 64.628 63.100 0.012 0.000 0.817 91 P CB 0.012 31.686 31.700 -0.044 0.000 0.785 92 L N -2.230 118.914 121.223 -0.132 0.000 2.027 92 L HA -0.125 4.215 4.340 0.000 0.000 0.206 92 L C 2.752 179.507 176.870 -0.192 0.000 1.074 92 L CA 1.316 55.926 54.840 -0.384 0.000 0.745 92 L CB -0.940 40.498 42.059 -1.036 0.000 0.898 92 L HN -0.152 nan 8.230 nan 0.000 0.433 93 F N 0.703 120.712 119.950 0.099 0.000 2.075 93 F HA -0.215 4.313 4.527 0.000 0.000 0.297 93 F C 2.743 178.700 175.800 0.261 0.000 1.113 93 F CA 1.354 59.562 58.000 0.347 0.000 1.218 93 F CB -0.396 38.832 39.000 0.379 0.000 0.984 93 F HN 0.061 nan 8.300 nan 0.000 0.472 94 E N -0.195 120.249 120.200 0.407 0.000 2.051 94 E HA -0.155 4.195 4.350 0.000 0.000 0.192 94 E C 2.615 179.284 176.600 0.115 0.000 0.991 94 E CA 1.291 57.844 56.400 0.256 0.000 0.799 94 E CB -1.275 28.532 29.700 0.178 0.000 0.748 94 E HN 0.429 nan 8.360 nan 0.000 0.449 95 G N 0.960 109.798 108.800 0.063 0.000 2.422 95 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 95 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 95 G C 1.827 176.710 174.900 -0.028 0.000 1.146 95 G CA 1.014 46.116 45.100 0.003 0.000 0.769 95 G HN 0.184 nan 8.290 nan 0.000 0.547 96 V N 0.018 119.908 119.914 -0.039 0.000 2.331 96 V HA -0.105 4.015 4.120 0.000 0.000 0.242 96 V C 2.733 178.724 176.094 -0.173 0.000 1.034 96 V CA 1.930 64.143 62.300 -0.145 0.000 1.027 96 V CB -0.328 31.382 31.823 -0.188 0.000 0.667 96 V HN 0.384 nan 8.190 nan 0.000 0.457 97 Q N -0.209 119.557 119.800 -0.056 0.000 2.349 97 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 97 Q C 2.339 178.254 176.000 -0.143 0.000 0.920 97 Q CA 1.219 56.955 55.803 -0.112 0.000 0.901 97 Q CB -0.015 28.668 28.738 -0.092 0.000 1.021 97 Q HN 0.682 nan 8.270 nan 0.000 0.519 98 K N 1.113 121.456 120.400 -0.096 0.000 2.056 98 K HA -0.024 4.296 4.320 0.000 0.000 0.205 98 K C 2.012 178.586 176.600 -0.044 0.000 1.035 98 K CA 1.561 57.794 56.287 -0.091 0.000 0.955 98 K CB -1.342 31.135 32.500 -0.038 0.000 0.769 98 K HN 0.326 nan 8.250 nan 0.000 0.447 99 T N -1.733 112.812 114.554 -0.015 0.000 3.067 99 T HA 0.057 4.408 4.350 0.000 0.000 0.261 99 T C 0.695 175.386 174.700 -0.015 0.000 1.110 99 T CA 0.800 62.894 62.100 -0.010 0.000 1.113 99 T CB -0.147 68.723 68.868 0.003 0.000 0.917 99 T HN 0.541 nan 8.240 nan 0.000 0.499 100 Q N 0.893 120.678 119.800 -0.026 0.000 2.468 100 Q HA -0.186 4.154 4.340 0.000 0.000 0.289 100 Q C 0.937 176.930 176.000 -0.010 0.000 1.299 100 Q CA 0.873 56.660 55.803 -0.026 0.000 0.838 100 Q CB -2.360 26.368 28.738 -0.016 0.000 1.195 100 Q HN 0.892 nan 8.270 nan 0.000 0.456 101 T N -3.377 111.170 114.554 -0.012 0.000 3.051 101 T HA 0.220 4.570 4.350 0.000 0.000 0.255 101 T C 0.791 175.488 174.700 -0.005 0.000 1.085 101 T CA 0.111 62.207 62.100 -0.006 0.000 1.109 101 T CB 0.269 69.133 68.868 -0.008 0.000 0.921 101 T HN 0.338 nan 8.240 nan 0.000 0.488 102 I N 2.266 122.831 120.570 -0.009 0.000 2.291 102 I HA 0.399 4.570 4.170 0.000 0.000 0.290 102 I C 0.967 177.106 176.117 0.037 0.000 1.050 102 I CA -0.599 60.702 61.300 0.002 0.000 1.245 102 I CB 0.951 38.940 38.000 -0.018 0.000 1.405 102 I HN 0.079 nan 8.210 nan 0.000 0.478 103 R N 3.264 123.793 120.500 0.049 0.000 2.509 103 R HA 0.211 4.551 4.340 0.000 0.000 0.297 103 R C 0.078 176.427 176.300 0.081 0.000 0.951 103 R CA -0.049 56.100 56.100 0.081 0.000 1.103 103 R CB 0.733 31.070 30.300 0.061 0.000 1.283 103 R HN 0.701 nan 8.270 nan 0.000 0.534 104 S N -1.731 114.003 115.700 0.057 0.000 2.656 104 S HA 0.554 5.024 4.470 0.000 0.000 0.273 104 S C 0.606 175.221 174.600 0.026 0.000 1.168 104 S CA -0.403 57.824 58.200 0.045 0.000 0.817 104 S CB 1.448 64.660 63.200 0.019 0.000 1.146 104 S HN -0.042 nan 8.310 nan 0.000 0.475 105 A N 1.565 124.389 122.820 0.007 0.000 1.940 105 A HA -0.019 4.301 4.320 0.000 0.000 0.219 105 A C 2.357 179.866 177.584 -0.126 0.000 1.176 105 A CA 2.464 54.471 52.037 -0.049 0.000 0.631 105 A CB -1.618 17.326 19.000 -0.094 0.000 0.814 105 A HN 1.630 nan 8.150 nan 0.000 0.446 106 S N -0.023 115.611 115.700 -0.110 0.000 2.402 106 S HA -0.160 4.310 4.470 0.000 0.000 0.229 106 S C 1.365 175.902 174.600 -0.106 0.000 1.021 106 S CA 1.358 59.481 58.200 -0.129 0.000 0.974 106 S CB -0.459 62.682 63.200 -0.098 0.000 0.800 106 S HN 0.497 nan 8.310 nan 0.000 0.484 107 D N 1.955 122.319 120.400 -0.060 0.000 2.144 107 D HA 0.038 4.678 4.640 0.000 0.000 0.200 107 D C 1.906 178.181 176.300 -0.041 0.000 0.978 107 D CA 1.056 55.031 54.000 -0.042 0.000 0.833 107 D CB -0.379 40.413 40.800 -0.013 0.000 0.961 107 D HN 0.483 nan 8.370 nan 0.000 0.470 108 I N 0.496 121.051 120.570 -0.025 0.000 2.226 108 I HA -0.227 3.943 4.170 0.000 0.000 0.245 108 I C 2.608 178.709 176.117 -0.026 0.000 1.100 108 I CA 0.784 62.106 61.300 0.036 0.000 1.374 108 I CB -0.213 37.847 38.000 0.101 0.000 1.057 108 I HN -0.074 nan 8.210 nan 0.000 0.413 109 R N 1.175 121.526 120.500 -0.249 0.000 2.083 109 R HA -0.206 4.134 4.340 0.000 0.000 0.237 109 R C 1.906 178.001 176.300 -0.341 0.000 1.137 109 R CA 2.022 57.758 56.100 -0.607 0.000 0.951 109 R CB -0.187 29.800 30.300 -0.522 0.000 0.851 109 R HN 0.310 nan 8.270 nan 0.000 0.434 110 D N -0.109 120.184 120.400 -0.177 0.000 2.149 110 D HA -0.150 4.490 4.640 0.000 0.000 0.198 110 D C 1.936 178.198 176.300 -0.064 0.000 0.990 110 D CA 1.280 55.216 54.000 -0.106 0.000 0.839 110 D CB -0.178 40.579 40.800 -0.072 0.000 0.948 110 D HN 0.126 nan 8.370 nan 0.000 0.460 111 V N 0.660 120.554 119.914 -0.032 0.000 2.295 111 V HA -0.245 3.875 4.120 0.000 0.000 0.246 111 V C 2.221 178.295 176.094 -0.033 0.000 1.049 111 V CA 1.370 63.653 62.300 -0.028 0.000 1.024 111 V CB -0.577 31.228 31.823 -0.030 0.000 0.648 111 V HN 0.051 nan 8.190 nan 0.000 0.447 112 F N -0.281 119.564 119.950 -0.175 0.000 2.134 112 F HA -0.109 4.418 4.527 0.000 0.000 0.299 112 F C 2.189 177.921 175.800 -0.113 0.000 1.097 112 F CA 1.556 59.478 58.000 -0.129 0.000 1.264 112 F CB -0.545 38.338 39.000 -0.195 0.000 1.001 112 F HN 0.054 nan 8.300 nan 0.000 0.479 113 I N -0.074 120.506 120.570 0.018 0.000 2.163 113 I HA -0.350 3.820 4.170 0.000 0.000 0.243 113 I C 2.209 178.323 176.117 -0.005 0.000 1.085 113 I CA 1.828 63.123 61.300 -0.009 0.000 1.347 113 I CB -0.580 37.386 38.000 -0.058 0.000 1.044 113 I HN 0.164 nan 8.210 nan 0.000 0.408 114 N N 1.270 119.957 118.700 -0.021 0.000 2.223 114 N HA -0.139 4.601 4.740 0.000 0.000 0.185 114 N C 1.640 177.137 175.510 -0.021 0.000 1.016 114 N CA 1.337 54.374 53.050 -0.022 0.000 0.863 114 N CB -0.036 38.433 38.487 -0.029 0.000 0.983 114 N HN 0.321 nan 8.380 nan 0.000 0.429 115 A N -1.247 121.554 122.820 -0.032 0.000 2.206 115 A HA 0.346 4.667 4.320 0.000 0.000 0.211 115 A C 1.599 179.178 177.584 -0.008 0.000 1.158 115 A CA 0.929 52.942 52.037 -0.041 0.000 0.761 115 A CB -0.541 18.396 19.000 -0.106 0.000 0.801 115 A HN 0.535 nan 8.150 nan 0.000 0.473 116 G N -1.411 107.397 108.800 0.013 0.000 2.229 116 G HA2 -0.148 3.812 3.960 0.000 0.000 0.189 116 G HA3 -0.148 3.812 3.960 0.000 0.000 0.189 116 G C 0.107 175.040 174.900 0.054 0.000 1.000 116 G CA -0.092 45.024 45.100 0.027 0.000 0.663 116 G HN 0.366 nan 8.290 nan 0.000 0.493 117 I N 2.342 122.967 120.570 0.091 0.000 2.396 117 I HA 0.495 4.665 4.170 0.000 0.000 0.289 117 I C 1.197 177.379 176.117 0.109 0.000 1.056 117 I CA 0.031 61.414 61.300 0.139 0.000 1.365 117 I CB 0.949 39.112 38.000 0.272 0.000 1.407 117 I HN 0.308 nan 8.210 nan 0.000 0.509 118 K N 4.612 125.067 120.400 0.091 0.000 2.436 118 K HA 0.202 4.522 4.320 0.000 0.000 0.275 118 K C 1.273 177.925 176.600 0.086 0.000 0.999 118 K CA 0.370 56.698 56.287 0.068 0.000 0.980 118 K CB -0.059 32.475 32.500 0.055 0.000 0.919 118 K HN 0.884 nan 8.250 nan 0.000 0.484 119 G N 0.703 109.533 108.800 0.051 0.000 2.476 119 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 119 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 119 G C 1.829 176.783 174.900 0.090 0.000 1.164 119 G CA 1.735 46.866 45.100 0.051 0.000 0.768 119 G HN 1.084 nan 8.290 nan 0.000 0.560 120 E N 0.634 120.871 120.200 0.063 0.000 2.085 120 E HA -0.184 4.166 4.350 0.000 0.000 0.194 120 E C 2.162 178.806 176.600 0.073 0.000 0.994 120 E CA 1.798 58.232 56.400 0.057 0.000 0.801 120 E CB -0.722 29.001 29.700 0.039 0.000 0.743 120 E HN 0.732 nan 8.360 nan 0.000 0.453 121 E N -1.619 118.632 120.200 0.085 0.000 2.077 121 E HA -0.170 4.180 4.350 0.000 0.000 0.193 121 E C 2.026 178.690 176.600 0.107 0.000 0.989 121 E CA 1.234 57.687 56.400 0.087 0.000 0.800 121 E CB -0.311 29.445 29.700 0.092 0.000 0.746 121 E HN 0.707 nan 8.360 nan 0.000 0.452 122 Y N 1.594 121.900 120.300 0.010 0.000 2.163 122 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 122 Y C 1.832 177.736 175.900 0.008 0.000 1.136 122 Y CA 2.047 60.135 58.100 -0.021 0.000 1.147 122 Y CB -0.070 38.346 38.460 -0.073 0.000 0.987 122 Y HN 0.066 nan 8.280 nan 0.000 0.509 123 D N 0.146 120.621 120.400 0.125 0.000 2.144 123 D HA -0.173 4.467 4.640 0.000 0.000 0.199 123 D C 2.233 178.563 176.300 0.049 0.000 0.984 123 D CA 1.357 55.391 54.000 0.057 0.000 0.834 123 D CB -0.516 40.319 40.800 0.058 0.000 0.955 123 D HN 0.500 nan 8.370 nan 0.000 0.465 124 A N 1.231 124.073 122.820 0.037 0.000 1.855 124 A HA -0.035 4.285 4.320 0.000 0.000 0.215 124 A C 2.358 179.946 177.584 0.007 0.000 1.191 124 A CA 2.259 54.314 52.037 0.029 0.000 0.613 124 A CB -0.825 18.191 19.000 0.027 0.000 0.829 124 A HN 0.230 nan 8.150 nan 0.000 0.442 125 A N -1.331 121.470 122.820 -0.031 0.000 1.908 125 A HA -0.213 4.107 4.320 0.000 0.000 0.218 125 A C 2.105 179.620 177.584 -0.115 0.000 1.181 125 A CA 1.444 53.432 52.037 -0.080 0.000 0.627 125 A CB -1.003 17.929 19.000 -0.113 0.000 0.818 125 A HN 0.855 nan 8.150 nan 0.000 0.445 126 W N 1.244 122.324 121.300 -0.367 0.000 2.321 126 W HA -0.163 4.497 4.660 0.000 0.000 0.306 126 W C 0.788 177.189 176.519 -0.196 0.000 1.217 126 W CA 1.927 59.055 57.345 -0.363 0.000 1.257 126 W CB -0.253 28.957 29.460 -0.416 0.000 1.145 126 W HN 0.422 nan 8.180 nan 0.000 0.509 127 N N 0.850 119.576 118.700 0.042 0.000 2.270 127 N HA -0.052 4.688 4.740 0.000 0.000 0.198 127 N C 0.539 176.030 175.510 -0.032 0.000 1.117 127 N CA 0.593 53.642 53.050 -0.001 0.000 0.845 127 N CB 0.306 38.846 38.487 0.089 0.000 0.980 127 N HN -0.037 nan 8.380 nan 0.000 0.486 128 S N -0.110 115.557 115.700 -0.054 0.000 2.600 128 S HA 0.107 4.577 4.470 0.000 0.000 0.265 128 S C 1.088 175.685 174.600 -0.004 0.000 1.325 128 S CA -0.711 57.485 58.200 -0.008 0.000 1.002 128 S CB 0.777 63.971 63.200 -0.009 0.000 0.921 128 S HN 0.181 nan 8.310 nan 0.000 0.554 129 F N 1.758 121.665 119.950 -0.072 0.000 2.146 129 F HA -0.016 4.512 4.527 0.000 0.000 0.298 129 F C 2.009 177.761 175.800 -0.080 0.000 1.096 129 F CA 1.462 59.420 58.000 -0.070 0.000 1.275 129 F CB -0.630 38.341 39.000 -0.049 0.000 1.008 129 F HN 0.417 nan 8.300 nan 0.000 0.480 130 V N -0.237 119.671 119.914 -0.010 0.000 2.332 130 V HA -0.312 3.808 4.120 0.000 0.000 0.248 130 V C 2.380 178.343 176.094 -0.218 0.000 1.055 130 V CA 1.779 64.016 62.300 -0.105 0.000 1.038 130 V CB -0.804 31.015 31.823 -0.006 0.000 0.651 130 V HN 0.298 nan 8.190 nan 0.000 0.450 131 V N 0.061 119.849 119.914 -0.210 0.000 2.358 131 V HA -0.215 3.905 4.120 0.000 0.000 0.246 131 V C 2.923 178.827 176.094 -0.317 0.000 1.047 131 V CA 2.367 64.510 62.300 -0.263 0.000 1.035 131 V CB -1.020 30.626 31.823 -0.296 0.000 0.658 131 V HN 0.672 nan 8.190 nan 0.000 0.452 132 K N -0.493 119.705 120.400 -0.337 0.000 2.063 132 K HA -0.249 4.071 4.320 0.000 0.000 0.208 132 K C 2.410 178.793 176.600 -0.361 0.000 1.048 132 K CA 2.102 58.187 56.287 -0.338 0.000 0.928 132 K CB -1.271 31.044 32.500 -0.309 0.000 0.713 132 K HN 0.439 nan 8.250 nan 0.000 0.442 133 S N -0.110 115.304 115.700 -0.478 0.000 2.356 133 S HA -0.078 4.392 4.470 0.000 0.000 0.223 133 S C 2.025 176.456 174.600 -0.281 0.000 1.032 133 S CA 1.228 59.171 58.200 -0.428 0.000 1.005 133 S CB -0.267 62.614 63.200 -0.531 0.000 0.867 133 S HN 0.387 nan 8.310 nan 0.000 0.449 134 L N 1.600 122.665 121.223 -0.263 0.000 2.042 134 L HA -0.034 4.306 4.340 0.000 0.000 0.210 134 L C 2.445 179.167 176.870 -0.247 0.000 1.076 134 L CA 1.381 56.081 54.840 -0.233 0.000 0.749 134 L CB -1.157 40.781 42.059 -0.203 0.000 0.893 134 L HN 0.188 nan 8.230 nan 0.000 0.432 135 V N -0.468 119.306 119.914 -0.233 0.000 2.287 135 V HA -0.321 3.799 4.120 0.000 0.000 0.248 135 V C 2.694 178.686 176.094 -0.170 0.000 1.053 135 V CA 1.695 63.877 62.300 -0.197 0.000 1.027 135 V CB -1.206 30.489 31.823 -0.214 0.000 0.646 135 V HN 0.525 nan 8.190 nan 0.000 0.447 136 A N -1.230 121.486 122.820 -0.174 0.000 1.902 136 A HA -0.288 4.032 4.320 0.000 0.000 0.217 136 A C 2.198 179.711 177.584 -0.119 0.000 1.181 136 A CA 1.977 53.935 52.037 -0.132 0.000 0.623 136 A CB -0.509 18.410 19.000 -0.135 0.000 0.818 136 A HN 0.599 nan 8.150 nan 0.000 0.443 137 Q N -0.754 118.950 119.800 -0.159 0.000 2.084 137 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 137 Q C 2.367 178.250 176.000 -0.196 0.000 0.978 137 Q CA 1.838 57.553 55.803 -0.146 0.000 0.844 137 Q CB -0.159 28.473 28.738 -0.177 0.000 0.898 137 Q HN 0.785 nan 8.270 nan 0.000 0.426 138 Q N 0.061 119.643 119.800 -0.364 0.000 2.050 138 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 138 Q C 1.956 177.972 176.000 0.025 0.000 0.980 138 Q CA 1.475 57.065 55.803 -0.355 0.000 0.840 138 Q CB -0.089 28.462 28.738 -0.311 0.000 0.898 138 Q HN 0.394 nan 8.270 nan 0.000 0.424 139 E N 0.714 120.910 120.200 -0.008 0.000 2.072 139 E HA -0.181 4.169 4.350 0.000 0.000 0.191 139 E C 2.053 178.681 176.600 0.046 0.000 0.985 139 E CA 0.662 57.084 56.400 0.037 0.000 0.801 139 E CB 0.187 29.890 29.700 0.005 0.000 0.750 139 E HN 0.027 nan 8.360 nan 0.000 0.452 140 K N 0.454 120.870 120.400 0.026 0.000 2.057 140 K HA -0.129 4.191 4.320 0.000 0.000 0.207 140 K C 1.983 178.627 176.600 0.073 0.000 1.049 140 K CA 1.170 57.475 56.287 0.030 0.000 0.931 140 K CB -0.263 32.244 32.500 0.013 0.000 0.714 140 K HN 0.183 nan 8.250 nan 0.000 0.440 141 A N 0.980 123.902 122.820 0.170 0.000 1.902 141 A HA -0.113 4.207 4.320 0.000 0.000 0.217 141 A C 2.354 180.062 177.584 0.207 0.000 1.181 141 A CA 2.091 54.299 52.037 0.285 0.000 0.623 141 A CB -0.624 18.727 19.000 0.584 0.000 0.818 141 A HN 0.407 nan 8.150 nan 0.000 0.443 142 A N -0.141 122.764 122.820 0.142 0.000 1.902 142 A HA 0.144 4.464 4.320 0.000 0.000 0.217 142 A C 2.503 179.977 177.584 -0.183 0.000 1.181 142 A CA 2.141 54.027 52.037 -0.252 0.000 0.623 142 A CB -1.003 17.918 19.000 -0.132 0.000 0.818 142 A HN 1.071 nan 8.150 nan 0.000 0.443 143 A N -0.124 122.654 122.820 -0.069 0.000 1.930 143 A HA -0.155 4.165 4.320 0.000 0.000 0.217 143 A C 1.728 179.265 177.584 -0.078 0.000 1.175 143 A CA 1.807 53.803 52.037 -0.068 0.000 0.627 143 A CB -0.546 18.433 19.000 -0.035 0.000 0.815 143 A HN 0.446 nan 8.150 nan 0.000 0.443 144 D N -0.337 120.025 120.400 -0.063 0.000 2.178 144 D HA -0.107 4.533 4.640 0.000 0.000 0.201 144 D C 1.833 178.062 176.300 -0.118 0.000 0.980 144 D CA 1.818 55.779 54.000 -0.066 0.000 0.842 144 D CB -0.193 40.587 40.800 -0.032 0.000 0.948 144 D HN 0.491 nan 8.370 nan 0.000 0.472 145 V N -3.749 116.036 119.914 -0.215 0.000 3.596 145 V HA 0.370 4.490 4.120 0.000 0.000 0.289 145 V C 0.922 176.905 176.094 -0.185 0.000 1.336 145 V CA 0.780 62.890 62.300 -0.316 0.000 1.137 145 V CB -0.754 30.547 31.823 -0.871 0.000 0.966 145 V HN 0.210 nan 8.190 nan 0.000 0.428 146 Q N -0.649 119.067 119.800 -0.140 0.000 2.451 146 Q HA -0.242 4.098 4.340 0.000 0.000 0.305 146 Q C -0.030 175.916 176.000 -0.090 0.000 1.345 146 Q CA 1.464 57.211 55.803 -0.094 0.000 0.854 146 Q CB -2.951 25.759 28.738 -0.046 0.000 1.162 146 Q HN 1.175 nan 8.270 nan 0.000 0.440 147 L N -0.275 120.854 121.223 -0.157 0.000 2.455 147 L HA 0.419 4.759 4.340 0.000 0.000 0.272 147 L C 1.331 178.117 176.870 -0.140 0.000 1.174 147 L CA 0.916 55.681 54.840 -0.126 0.000 0.869 147 L CB 0.794 42.666 42.059 -0.310 0.000 1.130 147 L HN 0.487 nan 8.230 nan 0.000 0.474 148 R N 2.922 123.364 120.500 -0.096 0.000 2.521 148 R HA 0.396 4.736 4.340 0.000 0.000 0.289 148 R C 0.002 176.237 176.300 -0.109 0.000 0.936 148 R CA 0.148 56.126 56.100 -0.204 0.000 1.089 148 R CB 1.055 31.268 30.300 -0.145 0.000 1.348 148 R HN 0.787 nan 8.270 nan 0.000 0.536 149 G N 0.513 109.347 108.800 0.057 0.000 2.720 149 G HA2 0.462 4.422 3.960 0.000 0.000 0.295 149 G HA3 0.462 4.422 3.960 0.000 0.000 0.295 149 G C -1.302 173.685 174.900 0.145 0.000 1.437 149 G CA -0.463 44.714 45.100 0.128 0.000 0.886 149 G HN -0.016 nan 8.290 nan 0.000 0.509 150 V N -1.248 118.741 119.914 0.125 0.000 3.001 150 V HA 0.923 5.043 4.120 0.000 0.000 0.314 150 V C -2.365 173.736 176.094 0.012 0.000 1.099 150 V CA -2.332 60.008 62.300 0.067 0.000 0.989 150 V CB 2.003 33.848 31.823 0.037 0.000 1.040 150 V HN 0.739 nan 8.190 nan 0.000 0.434 151 P HA 0.653 nan 4.420 nan 0.000 0.274 151 P C -0.625 176.599 177.300 -0.127 0.000 1.231 151 P CA -0.020 62.945 63.100 -0.225 0.000 0.790 151 P CB 1.587 32.809 31.700 -0.798 0.000 0.951 152 A N 1.975 124.785 122.820 -0.016 0.000 2.594 152 A HA 0.746 5.066 4.320 0.000 0.000 0.295 152 A C -1.256 176.409 177.584 0.134 0.000 1.071 152 A CA -0.700 51.375 52.037 0.064 0.000 0.685 152 A CB 1.813 20.927 19.000 0.189 0.000 1.285 152 A HN 0.601 nan 8.150 nan 0.000 0.405 153 M N 1.270 120.830 119.600 -0.066 0.000 2.378 153 M HA 0.753 5.233 4.480 0.000 0.000 0.289 153 M C -2.237 173.898 176.300 -0.275 0.000 1.136 153 M CA -0.347 54.982 55.300 0.048 0.000 0.917 153 M CB 1.534 34.278 32.600 0.239 0.000 1.669 153 M HN 0.637 nan 8.290 nan 0.000 0.461 154 F N 2.951 123.005 119.950 0.173 0.000 2.551 154 F HA 0.726 5.253 4.527 0.000 0.000 0.316 154 F C -0.615 175.241 175.800 0.094 0.000 1.089 154 F CA -0.864 57.224 58.000 0.146 0.000 0.915 154 F CB 2.035 41.137 39.000 0.170 0.000 1.186 154 F HN 0.153 nan 8.300 nan 0.000 0.456 155 V N 2.651 122.719 119.914 0.258 0.000 2.495 155 V HA 0.312 4.432 4.120 0.000 0.000 0.298 155 V C -0.140 176.041 176.094 0.144 0.000 1.031 155 V CA -1.198 61.204 62.300 0.170 0.000 0.871 155 V CB 1.501 33.403 31.823 0.131 0.000 0.988 155 V HN 0.851 nan 8.190 nan 0.000 0.432 156 N N 3.281 122.028 118.700 0.078 0.000 2.693 156 N HA -0.221 4.519 4.740 0.000 0.000 0.249 156 N C 1.248 176.749 175.510 -0.014 0.000 1.119 156 N CA 1.453 54.517 53.050 0.023 0.000 0.717 156 N CB -1.065 37.434 38.487 0.020 0.000 1.071 156 N HN 1.580 nan 8.380 nan 0.000 0.555 157 G N -0.347 108.473 108.800 0.033 0.000 2.269 157 G HA2 -0.389 3.571 3.960 0.000 0.000 0.277 157 G HA3 -0.389 3.571 3.960 0.000 0.000 0.277 157 G C 0.736 175.610 174.900 -0.043 0.000 1.008 157 G CA 1.429 46.537 45.100 0.013 0.000 0.774 157 G HN 0.664 nan 8.290 nan 0.000 0.511 158 K N -1.824 118.500 120.400 -0.127 0.000 2.504 158 K HA 0.278 4.598 4.320 0.000 0.000 0.203 158 K C -0.226 176.150 176.600 -0.373 0.000 1.350 158 K CA -0.130 55.946 56.287 -0.352 0.000 0.953 158 K CB 0.686 32.782 32.500 -0.674 0.000 1.243 158 K HN 0.269 nan 8.250 nan 0.000 0.534 159 Y N 1.437 121.834 120.300 0.161 0.000 2.409 159 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 159 Y C -0.476 175.529 175.900 0.175 0.000 1.033 159 Y CA -0.897 57.308 58.100 0.175 0.000 1.094 159 Y CB 1.739 40.221 38.460 0.037 0.000 1.210 159 Y HN -0.065 nan 8.280 nan 0.000 0.456 160 Q N 3.079 123.051 119.800 0.287 0.000 2.322 160 Q HA 0.407 4.747 4.340 0.000 0.000 0.265 160 Q C -1.373 174.610 176.000 -0.028 0.000 0.985 160 Q CA -0.851 54.911 55.803 -0.068 0.000 0.849 160 Q CB 1.049 29.748 28.738 -0.064 0.000 1.274 160 Q HN 0.614 nan 8.270 nan 0.000 0.449 161 L N 3.633 124.760 121.223 -0.160 0.000 2.490 161 L HA 0.099 4.439 4.340 0.000 0.000 0.274 161 L C 0.075 176.895 176.870 -0.083 0.000 1.201 161 L CA 0.604 55.360 54.840 -0.139 0.000 0.869 161 L CB 0.173 42.050 42.059 -0.304 0.000 1.123 161 L HN 0.713 nan 8.230 nan 0.000 0.484 162 N N 5.730 124.413 118.700 -0.028 0.000 2.800 162 N HA 0.277 5.017 4.740 0.000 0.000 0.240 162 N C -1.623 173.929 175.510 0.071 0.000 1.096 162 N CA -1.824 51.241 53.050 0.025 0.000 0.877 162 N CB 1.283 39.785 38.487 0.026 0.000 1.138 162 N HN 0.227 nan 8.380 nan 0.000 0.509 163 P HA -0.199 nan 4.420 nan 0.000 0.218 163 P C 0.741 178.227 177.300 0.309 0.000 1.148 163 P CA 1.225 64.550 63.100 0.376 0.000 0.822 163 P CB 0.505 32.561 31.700 0.594 0.000 0.784 164 Q N -0.586 119.315 119.800 0.169 0.000 2.291 164 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 164 Q C 2.075 178.127 176.000 0.087 0.000 0.976 164 Q CA 1.443 57.306 55.803 0.101 0.000 0.875 164 Q CB -0.574 28.200 28.738 0.059 0.000 0.927 164 Q HN 0.330 nan 8.270 nan 0.000 0.450 165 G N -0.650 108.205 108.800 0.091 0.000 3.189 165 G HA2 0.229 4.189 3.960 0.000 0.000 0.225 165 G HA3 0.229 4.189 3.960 0.000 0.000 0.225 165 G C 0.271 175.223 174.900 0.087 0.000 1.159 165 G CA -0.284 44.853 45.100 0.062 0.000 0.763 165 G HN 0.061 nan 8.290 nan 0.000 0.549 166 M N 0.213 119.909 119.600 0.160 0.000 2.471 166 M HA 0.271 4.751 4.480 0.000 0.000 0.309 166 M C -0.600 175.822 176.300 0.203 0.000 1.186 166 M CA -0.852 54.565 55.300 0.195 0.000 1.008 166 M CB 1.446 34.219 32.600 0.288 0.000 1.551 166 M HN -0.136 nan 8.290 nan 0.000 0.477 167 D N 1.265 121.767 120.400 0.171 0.000 2.342 167 D HA 0.034 4.674 4.640 0.000 0.000 0.260 167 D C 0.336 176.761 176.300 0.208 0.000 1.278 167 D CA 0.231 54.312 54.000 0.136 0.000 0.910 167 D CB 0.549 41.399 40.800 0.084 0.000 1.079 167 D HN 0.621 nan 8.370 nan 0.000 0.496 168 T N -0.378 114.252 114.554 0.127 0.000 3.251 168 T HA 0.056 4.406 4.350 0.000 0.000 0.259 168 T C 1.448 176.161 174.700 0.020 0.000 0.998 168 T CA -0.046 62.084 62.100 0.050 0.000 0.905 168 T CB -0.289 68.513 68.868 -0.110 0.000 1.067 168 T HN 0.207 nan 8.240 nan 0.000 0.569 169 S N 0.755 116.482 115.700 0.046 0.000 2.515 169 S HA 0.048 4.518 4.470 0.000 0.000 0.231 169 S C 0.657 175.274 174.600 0.027 0.000 0.987 169 S CA -0.133 58.083 58.200 0.026 0.000 0.936 169 S CB -0.429 62.786 63.200 0.025 0.000 0.766 169 S HN 0.606 nan 8.310 nan 0.000 0.528 170 N N -0.770 117.960 118.700 0.049 0.000 2.555 170 N HA 0.277 5.017 4.740 0.000 0.000 0.265 170 N C 0.398 175.959 175.510 0.085 0.000 1.135 170 N CA -0.591 52.488 53.050 0.048 0.000 0.925 170 N CB 0.723 39.237 38.487 0.045 0.000 1.662 170 N HN -0.148 nan 8.380 nan 0.000 0.489 171 M N 0.743 120.383 119.600 0.066 0.000 2.108 171 M HA -0.125 4.355 4.480 0.000 0.000 0.261 171 M C 0.506 176.887 176.300 0.134 0.000 1.066 171 M CA 1.689 57.047 55.300 0.098 0.000 1.107 171 M CB -0.651 31.978 32.600 0.049 0.000 1.356 171 M HN 0.590 nan 8.290 nan 0.000 0.406 172 D N -0.087 120.362 120.400 0.082 0.000 2.144 172 D HA -0.080 4.560 4.640 0.000 0.000 0.200 172 D C 2.182 178.525 176.300 0.072 0.000 0.978 172 D CA 1.077 55.114 54.000 0.061 0.000 0.833 172 D CB -0.151 40.670 40.800 0.035 0.000 0.961 172 D HN 0.219 nan 8.370 nan 0.000 0.470 173 V N 1.319 121.288 119.914 0.092 0.000 2.427 173 V HA -0.222 3.898 4.120 0.000 0.000 0.248 173 V C 2.178 178.355 176.094 0.137 0.000 1.051 173 V CA 1.144 63.500 62.300 0.093 0.000 1.048 173 V CB -0.611 31.264 31.823 0.087 0.000 0.666 173 V HN 0.047 nan 8.190 nan 0.000 0.456 174 F N 1.042 121.016 119.950 0.040 0.000 2.075 174 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 174 F C 2.264 178.117 175.800 0.088 0.000 1.113 174 F CA 1.919 59.961 58.000 0.070 0.000 1.218 174 F CB -0.630 38.406 39.000 0.061 0.000 0.984 174 F HN -0.039 nan 8.300 nan 0.000 0.472 175 V N 0.320 120.190 119.914 -0.073 0.000 2.252 175 V HA -0.360 3.760 4.120 0.000 0.000 0.249 175 V C 2.427 178.436 176.094 -0.141 0.000 1.056 175 V CA 2.340 64.514 62.300 -0.211 0.000 1.022 175 V CB -0.951 30.815 31.823 -0.095 0.000 0.641 175 V HN 0.354 nan 8.190 nan 0.000 0.445 176 Q N -0.284 119.485 119.800 -0.052 0.000 2.124 176 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 176 Q C 2.262 178.264 176.000 0.002 0.000 0.977 176 Q CA 2.116 57.909 55.803 -0.018 0.000 0.850 176 Q CB -0.378 28.363 28.738 0.006 0.000 0.901 176 Q HN 0.743 nan 8.270 nan 0.000 0.429 177 Q N -1.641 118.160 119.800 0.001 0.000 2.167 177 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 177 Q C 1.606 177.617 176.000 0.018 0.000 0.970 177 Q CA 1.222 57.049 55.803 0.040 0.000 0.855 177 Q CB -0.217 28.553 28.738 0.053 0.000 0.911 177 Q HN 0.508 nan 8.270 nan 0.000 0.438 178 Y N 0.205 120.362 120.300 -0.237 0.000 2.114 178 Y HA -0.210 4.341 4.550 0.000 0.000 0.284 178 Y C 2.148 177.960 175.900 -0.147 0.000 1.143 178 Y CA 1.733 59.681 58.100 -0.254 0.000 1.135 178 Y CB -0.664 37.514 38.460 -0.470 0.000 0.980 178 Y HN 0.232 nan 8.280 nan 0.000 0.499 179 A N -0.045 122.851 122.820 0.126 0.000 1.908 179 A HA -0.218 4.102 4.320 0.000 0.000 0.218 179 A C 1.963 179.553 177.584 0.010 0.000 1.181 179 A CA 2.110 54.184 52.037 0.062 0.000 0.627 179 A CB -0.861 18.140 19.000 0.002 0.000 0.818 179 A HN 0.540 nan 8.150 nan 0.000 0.445 180 D N -0.686 119.721 120.400 0.011 0.000 2.144 180 D HA -0.080 4.560 4.640 0.000 0.000 0.200 180 D C 1.995 178.199 176.300 -0.161 0.000 0.978 180 D CA 1.775 55.774 54.000 -0.001 0.000 0.833 180 D CB -0.566 40.306 40.800 0.121 0.000 0.961 180 D HN 0.426 nan 8.370 nan 0.000 0.470 181 T N 0.534 114.985 114.554 -0.172 0.000 2.777 181 T HA -0.071 4.279 4.350 0.000 0.000 0.266 181 T C 2.299 176.833 174.700 -0.277 0.000 1.040 181 T CA 0.645 62.534 62.100 -0.351 0.000 1.141 181 T CB -0.259 68.503 68.868 -0.178 0.000 0.868 181 T HN -0.027 nan 8.240 nan 0.000 0.444 182 V N 1.904 121.716 119.914 -0.169 0.000 2.295 182 V HA -0.172 3.948 4.120 0.000 0.000 0.246 182 V C 3.075 179.094 176.094 -0.125 0.000 1.049 182 V CA 2.291 64.521 62.300 -0.116 0.000 1.024 182 V CB -1.236 30.584 31.823 -0.005 0.000 0.648 182 V HN 0.625 nan 8.190 nan 0.000 0.447 183 K N -0.308 120.031 120.400 -0.102 0.000 2.032 183 K HA -0.284 4.036 4.320 0.000 0.000 0.209 183 K C 2.071 178.591 176.600 -0.133 0.000 1.048 183 K CA 2.117 58.351 56.287 -0.089 0.000 0.927 183 K CB -1.342 31.127 32.500 -0.051 0.000 0.712 183 K HN 0.678 nan 8.250 nan 0.000 0.441 184 Y N 1.044 121.140 120.300 -0.341 0.000 2.128 184 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 184 Y C 2.068 177.743 175.900 -0.375 0.000 1.154 184 Y CA 1.873 59.725 58.100 -0.412 0.000 1.149 184 Y CB -0.213 37.763 38.460 -0.807 0.000 0.976 184 Y HN 0.137 nan 8.280 nan 0.000 0.505 185 L N -0.110 120.788 121.223 -0.542 0.000 2.093 185 L HA -0.192 4.148 4.340 0.000 0.000 0.208 185 L C 2.554 179.215 176.870 -0.349 0.000 1.085 185 L CA 1.554 56.024 54.840 -0.617 0.000 0.755 185 L CB -0.778 40.971 42.059 -0.516 0.000 0.904 185 L HN 0.362 nan 8.230 nan 0.000 0.435 186 S N -1.132 114.435 115.700 -0.222 0.000 2.481 186 S HA -0.114 4.356 4.470 0.000 0.000 0.231 186 S C 1.448 175.969 174.600 -0.132 0.000 0.996 186 S CA 0.517 58.644 58.200 -0.121 0.000 0.942 186 S CB -0.259 62.898 63.200 -0.072 0.000 0.768 186 S HN 0.479 nan 8.310 nan 0.000 0.520 187 E N 0.886 120.964 120.200 -0.204 0.000 2.502 187 E HA 0.149 4.499 4.350 0.000 0.000 0.194 187 E C 0.436 176.925 176.600 -0.184 0.000 1.062 187 E CA 0.162 56.459 56.400 -0.171 0.000 0.867 187 E CB 0.210 29.808 29.700 -0.171 0.000 0.888 187 E HN 0.561 nan 8.360 nan 0.000 0.510 188 K N 0.000 120.270 120.400 -0.217 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 188 K CB 0.000 32.385 32.500 -0.191 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543