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 1fvk_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 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 Q N -0.763 118.964 119.800 -0.122 0.000 2.123 2 Q HA 0.123 4.463 4.340 0.000 0.000 0.196 2 Q C -0.485 175.268 176.000 -0.412 0.000 0.958 2 Q CA 1.165 56.790 55.803 -0.298 0.000 0.841 2 Q CB 0.005 28.502 28.738 -0.402 0.000 0.915 2 Q HN 0.683 nan 8.270 nan 0.000 0.455 3 Y N 0.762 120.963 120.300 -0.165 0.000 2.334 3 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 3 Y C -0.125 175.820 175.900 0.075 0.000 0.960 3 Y CA -0.623 57.409 58.100 -0.113 0.000 1.164 3 Y CB 1.308 39.480 38.460 -0.481 0.000 1.155 3 Y HN -0.126 nan 8.280 nan 0.000 0.478 4 E N 1.474 121.773 120.200 0.164 0.000 2.256 4 E HA 0.161 4.511 4.350 0.000 0.000 0.267 4 E C -1.381 175.010 176.600 -0.348 0.000 0.892 4 E CA -1.213 55.190 56.400 0.005 0.000 0.775 4 E CB 1.987 31.666 29.700 -0.034 0.000 1.207 4 E HN 0.464 nan 8.360 nan 0.000 0.420 5 D N 0.421 120.574 120.400 -0.412 0.000 2.455 5 D HA 0.086 4.726 4.640 0.000 0.000 0.241 5 D C 0.985 177.074 176.300 -0.351 0.000 1.138 5 D CA 1.704 55.325 54.000 -0.631 0.000 0.877 5 D CB 0.936 41.605 40.800 -0.217 0.000 1.187 5 D HN 0.691 nan 8.370 nan 0.000 0.451 6 G N 3.223 111.825 108.800 -0.330 0.000 2.225 6 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 6 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 6 G C 1.034 175.859 174.900 -0.125 0.000 0.988 6 G CA 0.998 46.003 45.100 -0.158 0.000 0.625 6 G HN 0.630 nan 8.290 nan 0.000 0.527 7 K N 0.425 120.725 120.400 -0.167 0.000 2.878 7 K HA 0.246 4.566 4.320 0.000 0.000 0.204 7 K C 2.421 179.013 176.600 -0.013 0.000 1.093 7 K CA 1.149 57.394 56.287 -0.071 0.000 1.250 7 K CB -0.462 32.006 32.500 -0.054 0.000 1.692 7 K HN 0.209 nan 8.250 nan 0.000 0.470 8 Q N 0.213 120.048 119.800 0.059 0.000 2.444 8 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 8 Q C -0.538 175.594 176.000 0.219 0.000 0.948 8 Q CA 0.139 56.032 55.803 0.150 0.000 0.946 8 Q CB -0.036 28.826 28.738 0.207 0.000 1.027 8 Q HN 0.507 nan 8.270 nan 0.000 0.513 9 Y N -2.123 118.199 120.300 0.036 0.000 2.677 9 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 9 Y C -1.173 174.766 175.900 0.066 0.000 1.196 9 Y CA -0.990 57.129 58.100 0.031 0.000 1.059 9 Y CB 0.667 39.140 38.460 0.021 0.000 1.315 9 Y HN -0.034 nan 8.280 nan 0.000 0.455 10 T N -0.923 113.732 114.554 0.168 0.000 2.907 10 T HA 0.705 5.055 4.350 0.000 0.000 0.292 10 T C -0.891 173.990 174.700 0.301 0.000 1.043 10 T CA -0.855 61.295 62.100 0.084 0.000 1.003 10 T CB 1.719 70.623 68.868 0.060 0.000 1.084 10 T HN 0.768 nan 8.240 nan 0.000 0.483 11 T N 2.804 117.506 114.554 0.247 0.000 2.829 11 T HA 0.483 4.833 4.350 0.000 0.000 0.282 11 T C 0.300 175.093 174.700 0.155 0.000 0.990 11 T CA -0.707 61.568 62.100 0.291 0.000 1.028 11 T CB 0.482 69.532 68.868 0.303 0.000 0.951 11 T HN 0.496 nan 8.240 nan 0.000 0.460 12 L N 2.936 124.228 121.223 0.114 0.000 2.455 12 L HA 0.266 4.606 4.340 0.000 0.000 0.272 12 L C 2.076 178.977 176.870 0.051 0.000 1.174 12 L CA -0.238 54.656 54.840 0.089 0.000 0.869 12 L CB 0.136 42.242 42.059 0.079 0.000 1.130 12 L HN 0.990 nan 8.230 nan 0.000 0.474 13 E N 2.785 123.013 120.200 0.047 0.000 2.110 13 E HA -0.095 4.255 4.350 0.000 0.000 0.193 13 E C 1.111 177.721 176.600 0.016 0.000 0.988 13 E CA 1.867 58.285 56.400 0.030 0.000 0.804 13 E CB -0.305 29.410 29.700 0.026 0.000 0.745 13 E HN 0.617 nan 8.360 nan 0.000 0.458 14 K N 2.008 122.414 120.400 0.011 0.000 2.579 14 K HA 0.510 4.830 4.320 0.000 0.000 0.225 14 K C -2.711 173.880 176.600 -0.014 0.000 0.992 14 K CA -1.380 54.905 56.287 -0.003 0.000 1.018 14 K CB 0.526 33.022 32.500 -0.005 0.000 1.249 14 K HN 0.292 nan 8.250 nan 0.000 0.489 15 P HA 0.136 nan 4.420 nan 0.000 0.266 15 P C -0.317 176.958 177.300 -0.042 0.000 1.195 15 P CA -0.202 62.869 63.100 -0.047 0.000 0.768 15 P CB 1.051 32.711 31.700 -0.067 0.000 0.838 16 V N 2.778 122.663 119.914 -0.049 0.000 2.348 16 V HA 0.379 4.499 4.120 0.000 0.000 0.270 16 V C 0.853 176.929 176.094 -0.031 0.000 1.037 16 V CA -0.648 61.628 62.300 -0.040 0.000 0.872 16 V CB 0.539 32.331 31.823 -0.052 0.000 1.002 16 V HN 0.752 nan 8.190 nan 0.000 0.464 17 A N 3.938 126.745 122.820 -0.021 0.000 2.363 17 A HA 0.637 4.957 4.320 0.000 0.000 0.270 17 A C 1.383 178.964 177.584 -0.005 0.000 1.121 17 A CA 0.443 52.471 52.037 -0.015 0.000 0.800 17 A CB 0.268 19.262 19.000 -0.011 0.000 1.052 17 A HN 2.000 nan 8.150 nan 0.000 0.493 18 G N 0.425 109.224 108.800 -0.003 0.000 2.179 18 G HA2 0.125 4.085 3.960 0.000 0.000 0.260 18 G HA3 0.125 4.085 3.960 0.000 0.000 0.260 18 G C 0.626 175.533 174.900 0.012 0.000 0.977 18 G CA 0.459 45.562 45.100 0.006 0.000 0.641 18 G HN 2.127 nan 8.290 nan 0.000 0.533 19 A N 0.555 123.379 122.820 0.007 0.000 2.407 19 A HA 0.665 4.985 4.320 0.000 0.000 0.248 19 A C -0.975 176.613 177.584 0.006 0.000 1.082 19 A CA -0.419 51.626 52.037 0.012 0.000 0.785 19 A CB 0.036 19.037 19.000 0.001 0.000 1.020 19 A HN 0.241 nan 8.150 nan 0.000 0.489 20 P HA 0.095 nan 4.420 nan 0.000 0.268 20 P C 0.532 177.827 177.300 -0.008 0.000 1.208 20 P CA -0.118 62.970 63.100 -0.021 0.000 0.777 20 P CB 0.424 32.078 31.700 -0.076 0.000 0.875 21 Q N -0.073 119.723 119.800 -0.007 0.000 2.045 21 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 21 Q C 0.001 176.012 176.000 0.020 0.000 0.991 21 Q CA 1.177 56.983 55.803 0.004 0.000 0.851 21 Q CB -0.137 28.599 28.738 -0.003 0.000 0.911 21 Q HN 0.231 nan 8.270 nan 0.000 0.418 22 V N 1.087 121.005 119.914 0.008 0.000 2.443 22 V HA 0.329 4.449 4.120 0.000 0.000 0.293 22 V C -0.908 175.184 176.094 -0.002 0.000 1.021 22 V CA -0.441 61.877 62.300 0.029 0.000 0.848 22 V CB 1.794 33.631 31.823 0.023 0.000 0.998 22 V HN 0.195 nan 8.190 nan 0.000 0.424 23 L N 4.493 125.741 121.223 0.042 0.000 2.319 23 L HA 0.639 4.979 4.340 0.000 0.000 0.281 23 L C -0.236 176.641 176.870 0.011 0.000 1.005 23 L CA -0.232 54.562 54.840 -0.077 0.000 0.828 23 L CB 1.797 43.809 42.059 -0.079 0.000 1.227 23 L HN 0.783 nan 8.230 nan 0.000 0.415 24 E N 3.946 124.083 120.200 -0.104 0.000 2.179 24 E HA 0.461 4.811 4.350 0.000 0.000 0.275 24 E C -1.736 174.848 176.600 -0.026 0.000 0.945 24 E CA -0.573 55.860 56.400 0.055 0.000 0.792 24 E CB 1.526 31.279 29.700 0.089 0.000 1.125 24 E HN 0.382 nan 8.360 nan 0.000 0.397 25 F N 4.282 124.409 119.950 0.296 0.000 2.508 25 F HA 0.567 5.094 4.527 -0.000 0.000 0.325 25 F C -0.309 175.646 175.800 0.257 0.000 1.090 25 F CA -0.586 57.580 58.000 0.276 0.000 0.945 25 F CB 1.272 40.428 39.000 0.260 0.000 1.156 25 F HN 0.456 nan 8.300 nan 0.000 0.463 26 F N -0.242 119.729 119.950 0.035 0.000 2.779 26 F HA 0.781 5.308 4.527 0.000 0.000 0.316 26 F C -1.281 174.243 175.800 -0.461 0.000 1.164 26 F CA -1.396 56.509 58.000 -0.159 0.000 0.924 26 F CB 1.414 40.305 39.000 -0.182 0.000 1.348 26 F HN 0.349 nan 8.300 nan 0.000 0.467 27 S N 0.185 115.516 115.700 -0.614 0.000 2.536 27 S HA 0.547 5.017 4.470 0.000 0.000 0.271 27 S C -0.506 173.938 174.600 -0.259 0.000 1.134 27 S CA -0.547 57.132 58.200 -0.869 0.000 0.897 27 S CB 0.784 63.697 63.200 -0.478 0.000 1.094 27 S HN 0.602 nan 8.310 nan 0.000 0.473 28 F N 2.297 122.238 119.950 -0.016 0.000 2.604 28 F HA 0.234 4.762 4.527 0.000 0.000 0.298 28 F C 1.129 176.935 175.800 0.010 0.000 1.131 28 F CA 0.536 58.439 58.000 -0.162 0.000 1.457 28 F CB -0.187 38.639 39.000 -0.291 0.000 1.095 28 F HN 0.601 nan 8.300 nan 0.000 0.574 29 F N -1.235 118.859 119.950 0.240 0.000 2.776 29 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 29 F C 1.381 177.283 175.800 0.170 0.000 1.116 29 F CA -0.492 57.622 58.000 0.190 0.000 1.375 29 F CB -0.225 38.840 39.000 0.109 0.000 1.109 29 F HN -0.150 nan 8.300 nan 0.000 0.585 30 C N 3.138 122.642 119.300 0.340 0.000 2.373 30 C HA 0.268 4.728 4.460 0.000 0.000 0.354 30 C C -0.927 174.211 174.990 0.246 0.000 1.249 30 C CA -2.002 57.167 59.018 0.252 0.000 1.784 30 C CB 0.357 28.206 27.740 0.181 0.000 2.408 30 C HN 0.149 nan 8.230 nan 0.000 0.542 31 P HA -0.126 nan 4.420 nan 0.000 0.215 31 P C 0.919 178.181 177.300 -0.063 0.000 1.157 31 P CA 1.835 64.930 63.100 -0.009 0.000 0.868 31 P CB -0.052 31.568 31.700 -0.133 0.000 0.788 32 H N -2.099 116.984 119.070 0.022 0.000 2.457 32 H HA -0.061 4.495 4.556 0.000 0.000 0.294 32 H C 1.896 177.160 175.328 -0.107 0.000 1.064 32 H CA 1.087 57.102 56.048 -0.056 0.000 1.330 32 H CB -0.811 28.857 29.762 -0.157 0.000 1.395 32 H HN 0.153 nan 8.280 nan 0.000 0.541 33 C N -0.219 119.118 119.300 0.061 0.000 2.440 33 C HA -0.146 4.314 4.460 0.000 0.000 0.278 33 C C 2.424 177.351 174.990 -0.106 0.000 1.295 33 C CA 0.607 59.671 59.018 0.078 0.000 1.738 33 C CB -0.962 26.974 27.740 0.326 0.000 1.987 33 C HN 0.608 nan 8.230 nan 0.000 0.492 34 Y N 1.885 122.004 120.300 -0.302 0.000 2.145 34 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 34 Y C 2.638 178.289 175.900 -0.414 0.000 1.145 34 Y CA 1.748 59.429 58.100 -0.699 0.000 1.148 34 Y CB -0.495 37.781 38.460 -0.308 0.000 0.981 34 Y HN 0.283 nan 8.280 nan 0.000 0.507 35 Q N -0.564 119.298 119.800 0.104 0.000 2.030 35 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 35 Q C 2.255 178.299 176.000 0.073 0.000 0.986 35 Q CA 1.688 57.557 55.803 0.109 0.000 0.843 35 Q CB -1.081 27.752 28.738 0.159 0.000 0.904 35 Q HN 0.471 nan 8.270 nan 0.000 0.420 36 F N 1.312 121.191 119.950 -0.118 0.000 2.091 36 F HA -0.238 4.289 4.527 0.000 0.000 0.299 36 F C 2.531 178.175 175.800 -0.260 0.000 1.103 36 F CA 1.805 59.719 58.000 -0.142 0.000 1.228 36 F CB -0.539 38.405 39.000 -0.093 0.000 0.984 36 F HN 0.174 nan 8.300 nan 0.000 0.477 37 E N -0.058 120.037 120.200 -0.174 0.000 2.042 37 E HA -0.109 4.241 4.350 0.000 0.000 0.189 37 E C 2.075 178.368 176.600 -0.511 0.000 0.974 37 E CA 1.378 57.584 56.400 -0.324 0.000 0.806 37 E CB -0.178 29.305 29.700 -0.361 0.000 0.769 37 E HN 0.194 nan 8.360 nan 0.000 0.451 38 E N -0.265 119.542 120.200 -0.654 0.000 2.112 38 E HA -0.028 4.322 4.350 0.000 0.000 0.190 38 E C 2.130 178.368 176.600 -0.603 0.000 0.979 38 E CA 0.971 56.995 56.400 -0.627 0.000 0.814 38 E CB 0.127 29.341 29.700 -0.810 0.000 0.762 38 E HN 0.226 nan 8.360 nan 0.000 0.460 39 V N 0.401 120.051 119.914 -0.440 0.000 2.581 39 V HA -0.058 4.062 4.120 0.000 0.000 0.240 39 V C 2.077 178.011 176.094 -0.265 0.000 1.054 39 V CA 0.563 62.710 62.300 -0.255 0.000 1.076 39 V CB -0.177 31.611 31.823 -0.059 0.000 0.748 39 V HN 0.092 nan 8.190 nan 0.000 0.474 40 L N -0.627 120.449 121.223 -0.244 0.000 2.209 40 L HA 0.199 4.539 4.340 0.000 0.000 0.207 40 L C 1.094 177.900 176.870 -0.107 0.000 1.094 40 L CA 1.075 55.835 54.840 -0.133 0.000 0.790 40 L CB -1.116 40.863 42.059 -0.134 0.000 0.932 40 L HN 0.481 nan 8.230 nan 0.000 0.447 41 H N -1.642 117.352 119.070 -0.125 0.000 2.826 41 H HA -0.164 4.392 4.556 -0.000 0.000 0.306 41 H C 1.601 176.830 175.328 -0.166 0.000 1.235 41 H CA 0.486 56.460 56.048 -0.123 0.000 1.150 41 H CB -1.355 28.355 29.762 -0.087 0.000 1.409 41 H HN 0.163 nan 8.280 nan 0.000 0.420 42 I N 0.221 120.665 120.570 -0.211 0.000 2.113 42 I HA -0.287 3.883 4.170 0.000 0.000 0.242 42 I C 2.336 178.352 176.117 -0.170 0.000 1.064 42 I CA 1.858 62.950 61.300 -0.347 0.000 1.320 42 I CB -0.989 36.586 38.000 -0.709 0.000 1.028 42 I HN 0.242 nan 8.210 nan 0.000 0.406 43 S N 0.712 116.356 115.700 -0.092 0.000 2.359 43 S HA -0.211 4.259 4.470 0.000 0.000 0.223 43 S C 1.624 176.218 174.600 -0.010 0.000 1.039 43 S CA 1.615 59.798 58.200 -0.028 0.000 1.042 43 S CB -0.401 62.789 63.200 -0.017 0.000 0.915 43 S HN 0.457 nan 8.310 nan 0.000 0.439 44 D N 1.426 121.827 120.400 0.002 0.000 2.104 44 D HA -0.081 4.559 4.640 0.000 0.000 0.194 44 D C 1.803 178.096 176.300 -0.013 0.000 0.994 44 D CA 0.874 54.876 54.000 0.002 0.000 0.830 44 D CB -0.544 40.259 40.800 0.005 0.000 0.959 44 D HN 0.346 nan 8.370 nan 0.000 0.452 45 N N 0.481 119.167 118.700 -0.023 0.000 2.188 45 N HA -0.095 4.645 4.740 0.000 0.000 0.184 45 N C 2.052 177.551 175.510 -0.020 0.000 1.018 45 N CA 0.478 53.510 53.050 -0.030 0.000 0.858 45 N CB 0.095 38.553 38.487 -0.049 0.000 0.989 45 N HN 0.066 nan 8.380 nan 0.000 0.426 46 V N 2.017 121.924 119.914 -0.012 0.000 2.307 46 V HA -0.202 3.918 4.120 0.000 0.000 0.245 46 V C 2.196 178.295 176.094 0.008 0.000 1.045 46 V CA 1.498 63.809 62.300 0.017 0.000 1.024 46 V CB -0.352 31.504 31.823 0.055 0.000 0.651 46 V HN 0.264 nan 8.190 nan 0.000 0.449 47 K N 0.175 120.578 120.400 0.005 0.000 2.074 47 K HA -0.242 4.078 4.320 0.000 0.000 0.209 47 K C 2.163 178.761 176.600 -0.002 0.000 1.048 47 K CA 1.648 57.936 56.287 0.003 0.000 0.926 47 K CB -0.278 32.224 32.500 0.005 0.000 0.713 47 K HN 0.319 nan 8.250 nan 0.000 0.444 48 K N 0.699 121.095 120.400 -0.007 0.000 2.442 48 K HA -0.109 4.211 4.320 0.000 0.000 0.198 48 K C 1.437 178.032 176.600 -0.008 0.000 1.044 48 K CA 1.064 57.345 56.287 -0.010 0.000 0.948 48 K CB 0.154 32.645 32.500 -0.015 0.000 0.762 48 K HN 0.043 nan 8.250 nan 0.000 0.472 49 K N -0.360 120.036 120.400 -0.007 0.000 2.402 49 K HA 0.201 4.521 4.320 0.000 0.000 0.203 49 K C -0.207 176.388 176.600 -0.009 0.000 1.077 49 K CA -0.215 56.068 56.287 -0.007 0.000 1.051 49 K CB 0.607 33.103 32.500 -0.006 0.000 0.907 49 K HN -0.014 nan 8.250 nan 0.000 0.554 50 L N 2.614 123.832 121.223 -0.009 0.000 2.461 50 L HA 0.119 4.459 4.340 0.000 0.000 0.272 50 L C -1.991 174.871 176.870 -0.013 0.000 1.197 50 L CA -1.719 53.114 54.840 -0.013 0.000 0.836 50 L CB -0.026 42.028 42.059 -0.009 0.000 1.105 50 L HN -0.096 nan 8.230 nan 0.000 0.477 51 P HA 0.140 nan 4.420 nan 0.000 0.274 51 P C -0.515 176.778 177.300 -0.012 0.000 1.260 51 P CA -0.323 62.768 63.100 -0.016 0.000 0.793 51 P CB 0.344 32.032 31.700 -0.021 0.000 1.048 52 E N -0.110 120.084 120.200 -0.010 0.000 2.344 52 E HA 0.430 4.780 4.350 0.000 0.000 0.270 52 E C 1.152 177.747 176.600 -0.008 0.000 1.021 52 E CA -0.076 56.320 56.400 -0.007 0.000 0.887 52 E CB -0.658 29.039 29.700 -0.006 0.000 0.997 52 E HN 0.864 nan 8.360 nan 0.000 0.429 53 G N 0.671 109.467 108.800 -0.006 0.000 2.194 53 G HA2 -0.205 3.755 3.960 0.000 0.000 0.236 53 G HA3 -0.205 3.755 3.960 0.000 0.000 0.236 53 G C 0.407 175.303 174.900 -0.006 0.000 0.987 53 G CA 0.058 45.155 45.100 -0.006 0.000 0.635 53 G HN 1.350 nan 8.290 nan 0.000 0.520 54 V N 1.470 121.379 119.914 -0.008 0.000 2.364 54 V HA 0.723 4.843 4.120 0.000 0.000 0.272 54 V C 0.672 176.762 176.094 -0.006 0.000 1.036 54 V CA 0.249 62.543 62.300 -0.009 0.000 0.880 54 V CB 0.818 32.634 31.823 -0.013 0.000 0.991 54 V HN 0.785 nan 8.190 nan 0.000 0.460 55 K N 5.090 125.487 120.400 -0.006 0.000 2.123 55 K HA 0.814 5.134 4.320 0.000 0.000 0.259 55 K C -0.499 176.095 176.600 -0.011 0.000 0.960 55 K CA -0.684 55.600 56.287 -0.006 0.000 0.872 55 K CB 1.429 33.926 32.500 -0.004 0.000 1.079 55 K HN 0.696 nan 8.250 nan 0.000 0.440 56 M N 2.200 121.795 119.600 -0.008 0.000 2.238 56 M HA 0.334 4.814 4.480 0.000 0.000 0.350 56 M C -0.716 175.564 176.300 -0.034 0.000 1.138 56 M CA -0.574 54.717 55.300 -0.015 0.000 1.040 56 M CB 1.993 34.596 32.600 0.005 0.000 1.639 56 M HN 0.751 nan 8.290 nan 0.000 0.451 57 T N 3.467 117.963 114.554 -0.097 0.000 2.807 57 T HA 0.399 4.749 4.350 0.000 0.000 0.279 57 T C -0.710 173.854 174.700 -0.227 0.000 0.993 57 T CA -0.744 61.241 62.100 -0.192 0.000 0.970 57 T CB 1.615 70.257 68.868 -0.377 0.000 0.950 57 T HN 0.511 nan 8.240 nan 0.000 0.441 58 K N 2.852 123.227 120.400 -0.042 0.000 2.413 58 K HA 0.522 4.842 4.320 0.000 0.000 0.257 58 K C -1.610 175.291 176.600 0.501 0.000 0.946 58 K CA -0.667 55.703 56.287 0.138 0.000 0.823 58 K CB 0.876 33.527 32.500 0.251 0.000 1.109 58 K HN 0.432 nan 8.250 nan 0.000 0.427 59 Y N 1.487 121.924 120.300 0.228 0.000 2.524 59 Y HA 0.300 4.850 4.550 0.000 0.000 0.344 59 Y C 0.247 176.181 175.900 0.057 0.000 1.012 59 Y CA -1.227 57.018 58.100 0.240 0.000 1.068 59 Y CB 1.264 39.735 38.460 0.019 0.000 1.249 59 Y HN 0.552 nan 8.280 nan 0.000 0.468 60 H N 1.753 120.790 119.070 -0.056 0.000 2.496 60 H HA 0.666 5.222 4.556 0.000 0.000 0.342 60 H C -0.964 174.238 175.328 -0.210 0.000 1.170 60 H CA -0.520 55.166 56.048 -0.604 0.000 1.274 60 H CB 1.921 31.313 29.762 -0.617 0.000 1.538 60 H HN 0.542 nan 8.280 nan 0.000 0.542 61 V N 1.542 121.064 119.914 -0.654 0.000 2.919 61 V HA 0.323 4.443 4.120 0.000 0.000 0.316 61 V C 0.243 176.072 176.094 -0.442 0.000 1.077 61 V CA -0.972 61.042 62.300 -0.477 0.000 0.977 61 V CB 1.958 33.286 31.823 -0.825 0.000 1.039 61 V HN 0.728 nan 8.190 nan 0.000 0.441 62 N N 1.277 119.806 118.700 -0.285 0.000 2.405 62 N HA 0.069 4.809 4.740 0.000 0.000 0.175 62 N C 1.182 176.611 175.510 -0.134 0.000 1.051 62 N CA 1.213 54.188 53.050 -0.124 0.000 0.899 62 N CB -0.295 38.189 38.487 -0.005 0.000 1.000 62 N HN 0.941 nan 8.380 nan 0.000 0.451 63 F N -0.204 119.714 119.950 -0.053 0.000 2.773 63 F HA 0.294 4.821 4.527 -0.000 0.000 0.299 63 F C 0.312 176.068 175.800 -0.075 0.000 1.204 63 F CA -0.020 57.944 58.000 -0.060 0.000 1.454 63 F CB -0.679 38.285 39.000 -0.061 0.000 1.117 63 F HN -0.193 nan 8.300 nan 0.000 0.590 64 M N 0.201 119.723 119.600 -0.131 0.000 2.457 64 M HA 0.512 4.992 4.480 0.000 0.000 0.300 64 M C 0.802 176.909 176.300 -0.322 0.000 1.141 64 M CA -0.214 55.009 55.300 -0.129 0.000 0.901 64 M CB 2.301 34.851 32.600 -0.083 0.000 1.687 64 M HN 0.178 nan 8.290 nan 0.000 0.449 65 G N 1.394 109.845 108.800 -0.582 0.000 2.159 65 G HA2 -0.121 3.840 3.960 0.000 0.000 0.256 65 G HA3 -0.121 3.840 3.960 0.000 0.000 0.256 65 G C 0.598 175.232 174.900 -0.444 0.000 0.977 65 G CA 0.369 44.826 45.100 -1.070 0.000 0.652 65 G HN 1.477 nan 8.290 nan 0.000 0.531 66 G N 0.266 108.934 108.800 -0.221 0.000 2.660 66 G HA2 -0.448 3.512 3.960 0.000 0.000 0.321 66 G HA3 -0.448 3.512 3.960 0.000 0.000 0.321 66 G C 1.009 175.886 174.900 -0.039 0.000 1.246 66 G CA 1.269 46.312 45.100 -0.095 0.000 1.000 66 G HN 0.705 nan 8.290 nan 0.000 0.550 67 D N 0.052 120.446 120.400 -0.009 0.000 2.087 67 D HA -0.056 4.584 4.640 0.000 0.000 0.192 67 D C 2.711 179.060 176.300 0.082 0.000 0.993 67 D CA 1.524 55.546 54.000 0.037 0.000 0.828 67 D CB -0.264 40.562 40.800 0.044 0.000 0.968 67 D HN 0.294 nan 8.370 nan 0.000 0.448 68 L N 0.524 121.812 121.223 0.107 0.000 2.187 68 L HA -0.130 4.210 4.340 0.000 0.000 0.213 68 L C 2.400 179.441 176.870 0.286 0.000 1.100 68 L CA 1.250 56.222 54.840 0.221 0.000 0.765 68 L CB -0.502 41.765 42.059 0.347 0.000 0.904 68 L HN 0.088 nan 8.230 nan 0.000 0.437 69 G N -0.263 108.643 108.800 0.176 0.000 2.421 69 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 69 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 69 G C 1.650 176.670 174.900 0.201 0.000 1.171 69 G CA 0.513 45.740 45.100 0.211 0.000 0.775 69 G HN 0.306 nan 8.290 nan 0.000 0.543 70 K N 0.196 120.666 120.400 0.117 0.000 2.097 70 K HA -0.050 4.270 4.320 0.000 0.000 0.205 70 K C 2.075 178.739 176.600 0.106 0.000 1.050 70 K CA 1.074 57.414 56.287 0.088 0.000 0.938 70 K CB -0.111 32.418 32.500 0.048 0.000 0.718 70 K HN 0.142 nan 8.250 nan 0.000 0.442 71 D N 1.271 121.772 120.400 0.167 0.000 2.117 71 D HA -0.125 4.515 4.640 0.000 0.000 0.197 71 D C 1.931 178.383 176.300 0.255 0.000 0.987 71 D CA 0.988 55.150 54.000 0.269 0.000 0.829 71 D CB -0.089 40.886 40.800 0.292 0.000 0.961 71 D HN 0.113 nan 8.370 nan 0.000 0.460 72 L N 0.453 121.780 121.223 0.173 0.000 2.141 72 L HA -0.128 4.212 4.340 0.000 0.000 0.209 72 L C 2.453 179.229 176.870 -0.156 0.000 1.094 72 L CA 0.945 55.801 54.840 0.027 0.000 0.763 72 L CB -0.359 41.698 42.059 -0.003 0.000 0.908 72 L HN -0.001 nan 8.230 nan 0.000 0.437 73 T N -1.343 113.174 114.554 -0.061 0.000 2.821 73 T HA -0.251 4.099 4.350 0.000 0.000 0.267 73 T C 1.835 176.567 174.700 0.055 0.000 1.046 73 T CA 1.264 63.393 62.100 0.048 0.000 1.139 73 T CB -0.055 68.896 68.868 0.139 0.000 0.871 73 T HN 0.343 nan 8.240 nan 0.000 0.454 74 Q N 0.424 120.206 119.800 -0.030 0.000 2.119 74 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 74 Q C 2.437 178.385 176.000 -0.088 0.000 0.972 74 Q CA 1.234 56.904 55.803 -0.222 0.000 0.847 74 Q CB -0.233 28.150 28.738 -0.592 0.000 0.903 74 Q HN 0.528 nan 8.270 nan 0.000 0.433 75 A N 0.520 123.461 122.820 0.201 0.000 1.930 75 A HA -0.189 4.131 4.320 0.000 0.000 0.217 75 A C 1.812 179.636 177.584 0.399 0.000 1.175 75 A CA 1.019 53.270 52.037 0.357 0.000 0.627 75 A CB -1.244 18.042 19.000 0.475 0.000 0.815 75 A HN 0.803 nan 8.150 nan 0.000 0.443 76 W N 0.639 122.045 121.300 0.177 0.000 2.388 76 W HA -0.132 4.528 4.660 -0.000 0.000 0.294 76 W C 2.233 178.856 176.519 0.173 0.000 1.212 76 W CA 1.366 58.856 57.345 0.242 0.000 1.271 76 W CB -0.053 29.524 29.460 0.195 0.000 1.126 76 W HN 0.437 nan 8.180 nan 0.000 0.535 77 A N 0.190 123.052 122.820 0.070 0.000 1.933 77 A HA -0.176 4.144 4.320 0.000 0.000 0.218 77 A C 1.998 179.510 177.584 -0.119 0.000 1.175 77 A CA 2.012 54.002 52.037 -0.079 0.000 0.628 77 A CB -1.074 17.859 19.000 -0.112 0.000 0.814 77 A HN 0.128 nan 8.150 nan 0.000 0.444 78 V N -0.236 119.625 119.914 -0.089 0.000 2.358 78 V HA -0.221 3.899 4.120 0.000 0.000 0.246 78 V C 3.043 179.140 176.094 0.005 0.000 1.047 78 V CA 1.832 64.067 62.300 -0.108 0.000 1.035 78 V CB -1.181 30.489 31.823 -0.255 0.000 0.658 78 V HN 0.609 nan 8.190 nan 0.000 0.452 79 A N -0.670 122.210 122.820 0.099 0.000 1.933 79 A HA -0.229 4.091 4.320 0.000 0.000 0.218 79 A C 2.254 179.725 177.584 -0.188 0.000 1.175 79 A CA 2.165 54.235 52.037 0.056 0.000 0.628 79 A CB -0.447 18.512 19.000 -0.068 0.000 0.814 79 A HN 0.488 nan 8.150 nan 0.000 0.444 80 M N -0.841 118.562 119.600 -0.329 0.000 2.132 80 M HA -0.106 4.374 4.480 0.000 0.000 0.263 80 M C 2.588 178.818 176.300 -0.117 0.000 1.065 80 M CA 1.341 56.484 55.300 -0.262 0.000 1.122 80 M CB -0.412 32.035 32.600 -0.255 0.000 1.365 80 M HN 0.487 nan 8.290 nan 0.000 0.411 81 A N 0.451 123.215 122.820 -0.093 0.000 1.902 81 A HA -0.117 4.203 4.320 0.000 0.000 0.217 81 A C 1.975 179.541 177.584 -0.031 0.000 1.181 81 A CA 1.384 53.386 52.037 -0.057 0.000 0.623 81 A CB -0.849 18.110 19.000 -0.068 0.000 0.818 81 A HN 0.489 nan 8.150 nan 0.000 0.443 82 L N -1.348 119.867 121.223 -0.015 0.000 2.492 82 L HA 0.176 4.516 4.340 0.000 0.000 0.223 82 L C 1.585 178.465 176.870 0.016 0.000 1.132 82 L CA 0.475 55.326 54.840 0.019 0.000 0.850 82 L CB -0.429 41.673 42.059 0.072 0.000 0.966 82 L HN 0.591 nan 8.230 nan 0.000 0.454 83 G N 1.009 109.802 108.800 -0.013 0.000 2.198 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 83 G C 0.533 175.429 174.900 -0.006 0.000 1.042 83 G CA 0.369 45.458 45.100 -0.018 0.000 0.791 83 G HN 0.344 nan 8.290 nan 0.000 0.502 84 V N -3.343 116.571 119.914 -0.000 0.000 3.121 84 V HA 0.501 4.621 4.120 0.000 0.000 0.344 84 V C 1.599 177.681 176.094 -0.020 0.000 1.390 84 V CA 0.848 63.155 62.300 0.011 0.000 1.177 84 V CB 0.318 32.178 31.823 0.062 0.000 1.163 84 V HN 0.252 nan 8.190 nan 0.000 0.484 85 E N 1.138 121.302 120.200 -0.059 0.000 2.070 85 E HA -0.203 4.147 4.350 0.000 0.000 0.197 85 E C 1.535 178.206 176.600 0.118 0.000 1.004 85 E CA 2.053 58.436 56.400 -0.029 0.000 0.805 85 E CB -0.213 29.446 29.700 -0.068 0.000 0.744 85 E HN 0.624 nan 8.360 nan 0.000 0.451 86 D N 0.023 120.469 120.400 0.075 0.000 2.378 86 D HA -0.084 4.556 4.640 0.000 0.000 0.222 86 D C 1.311 177.641 176.300 0.049 0.000 0.980 86 D CA 0.682 54.728 54.000 0.077 0.000 0.907 86 D CB 0.123 40.954 40.800 0.051 0.000 0.899 86 D HN 0.176 nan 8.370 nan 0.000 0.527 87 K N 0.213 120.623 120.400 0.017 0.000 2.276 87 K HA 0.041 4.361 4.320 0.000 0.000 0.198 87 K C 1.984 178.542 176.600 -0.070 0.000 1.052 87 K CA 0.384 56.657 56.287 -0.024 0.000 0.984 87 K CB 0.835 33.310 32.500 -0.041 0.000 0.836 87 K HN 0.129 nan 8.250 nan 0.000 0.490 88 V N -1.965 117.892 119.914 -0.095 0.000 3.644 88 V HA 0.074 4.194 4.120 0.000 0.000 0.267 88 V C 1.778 177.872 176.094 0.000 0.000 1.277 88 V CA 0.471 62.654 62.300 -0.197 0.000 1.096 88 V CB -0.039 31.416 31.823 -0.614 0.000 0.828 88 V HN -0.032 nan 8.190 nan 0.000 0.446 89 T N 1.780 116.461 114.554 0.212 0.000 2.622 89 T HA -0.167 4.183 4.350 0.000 0.000 0.266 89 T C 1.979 176.859 174.700 0.300 0.000 1.047 89 T CA 2.296 64.622 62.100 0.376 0.000 1.159 89 T CB -0.339 68.758 68.868 0.382 0.000 0.863 89 T HN 0.375 nan 8.240 nan 0.000 0.422 90 V N 2.970 122.996 119.914 0.187 0.000 2.255 90 V HA -0.132 3.988 4.120 0.000 0.000 0.247 90 V C -0.268 175.884 176.094 0.097 0.000 1.051 90 V CA 1.892 64.278 62.300 0.142 0.000 1.018 90 V CB -1.714 30.153 31.823 0.073 0.000 0.641 90 V HN 0.434 nan 8.190 nan 0.000 0.445 91 P HA -0.130 nan 4.420 nan 0.000 0.220 91 P C 1.872 179.119 177.300 -0.089 0.000 1.148 91 P CA 1.431 64.511 63.100 -0.032 0.000 0.803 91 P CB 0.044 31.698 31.700 -0.076 0.000 0.782 92 L N -2.253 118.849 121.223 -0.201 0.000 2.044 92 L HA -0.084 4.256 4.340 0.000 0.000 0.205 92 L C 2.678 179.354 176.870 -0.323 0.000 1.075 92 L CA 1.152 55.694 54.840 -0.497 0.000 0.747 92 L CB -0.844 40.514 42.059 -1.169 0.000 0.903 92 L HN -0.159 nan 8.230 nan 0.000 0.435 93 F N 0.847 120.793 119.950 -0.006 0.000 2.102 93 F HA -0.221 4.306 4.527 0.000 0.000 0.298 93 F C 2.610 178.547 175.800 0.228 0.000 1.105 93 F CA 1.483 59.630 58.000 0.246 0.000 1.239 93 F CB -0.349 38.725 39.000 0.123 0.000 0.991 93 F HN 0.105 nan 8.300 nan 0.000 0.474 94 E N -0.718 119.691 120.200 0.348 0.000 2.106 94 E HA -0.126 4.224 4.350 0.000 0.000 0.192 94 E C 2.568 179.249 176.600 0.136 0.000 0.984 94 E CA 0.943 57.508 56.400 0.276 0.000 0.806 94 E CB -0.681 29.124 29.700 0.174 0.000 0.750 94 E HN 0.466 nan 8.360 nan 0.000 0.458 95 G N 1.084 109.912 108.800 0.047 0.000 2.422 95 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 95 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 95 G C 1.726 176.606 174.900 -0.033 0.000 1.146 95 G CA 0.695 45.786 45.100 -0.016 0.000 0.769 95 G HN 0.109 nan 8.290 nan 0.000 0.547 96 V N -0.090 119.792 119.914 -0.052 0.000 2.379 96 V HA -0.083 4.037 4.120 0.000 0.000 0.243 96 V C 2.676 178.743 176.094 -0.046 0.000 1.035 96 V CA 1.878 64.095 62.300 -0.138 0.000 1.035 96 V CB -0.237 31.384 31.823 -0.336 0.000 0.673 96 V HN 0.381 nan 8.190 nan 0.000 0.457 97 Q N -0.649 119.194 119.800 0.073 0.000 2.394 97 Q HA 0.026 4.366 4.340 0.000 0.000 0.218 97 Q C 2.099 178.080 176.000 -0.032 0.000 0.907 97 Q CA 0.498 56.319 55.803 0.030 0.000 0.919 97 Q CB 0.349 29.107 28.738 0.033 0.000 1.051 97 Q HN 0.529 nan 8.270 nan 0.000 0.538 98 K N 0.724 121.146 120.400 0.036 0.000 2.056 98 K HA -0.057 4.263 4.320 0.000 0.000 0.205 98 K C 2.129 178.737 176.600 0.013 0.000 1.035 98 K CA 1.709 58.002 56.287 0.011 0.000 0.955 98 K CB 0.119 32.676 32.500 0.096 0.000 0.769 98 K HN 0.165 nan 8.250 nan 0.000 0.447 99 T N -1.598 112.973 114.554 0.029 0.000 3.054 99 T HA 0.032 4.382 4.350 0.000 0.000 0.259 99 T C 0.365 175.070 174.700 0.009 0.000 1.092 99 T CA 0.169 62.278 62.100 0.015 0.000 1.121 99 T CB -0.023 68.854 68.868 0.015 0.000 0.912 99 T HN 0.372 nan 8.240 nan 0.000 0.489 100 Q N 1.006 120.811 119.800 0.008 0.000 2.457 100 Q HA -0.181 4.159 4.340 0.000 0.000 0.283 100 Q C 0.687 176.691 176.000 0.007 0.000 1.234 100 Q CA 0.958 56.766 55.803 0.008 0.000 0.877 100 Q CB -2.357 26.392 28.738 0.018 0.000 1.250 100 Q HN 0.900 nan 8.270 nan 0.000 0.481 101 T N -3.499 111.054 114.554 -0.003 0.000 3.060 101 T HA 0.278 4.628 4.350 0.000 0.000 0.249 101 T C 0.780 175.473 174.700 -0.012 0.000 1.079 101 T CA -0.175 61.921 62.100 -0.006 0.000 1.013 101 T CB 0.314 69.175 68.868 -0.010 0.000 0.975 101 T HN 0.311 nan 8.240 nan 0.000 0.518 102 I N 2.488 123.044 120.570 -0.022 0.000 2.294 102 I HA 0.356 4.526 4.170 0.000 0.000 0.295 102 I C 1.008 177.133 176.117 0.013 0.000 1.098 102 I CA -0.427 60.857 61.300 -0.027 0.000 1.277 102 I CB 0.762 38.719 38.000 -0.072 0.000 1.434 102 I HN 0.112 nan 8.210 nan 0.000 0.498 103 R N 3.102 123.618 120.500 0.026 0.000 2.487 103 R HA 0.178 4.518 4.340 0.000 0.000 0.272 103 R C 0.077 176.413 176.300 0.059 0.000 0.928 103 R CA -0.005 56.129 56.100 0.057 0.000 1.077 103 R CB 0.741 31.066 30.300 0.041 0.000 1.265 103 R HN 0.709 nan 8.270 nan 0.000 0.537 104 S N -1.989 113.732 115.700 0.035 0.000 2.643 104 S HA 0.513 4.983 4.470 0.000 0.000 0.270 104 S C 0.513 175.113 174.600 0.001 0.000 1.166 104 S CA -0.417 57.800 58.200 0.029 0.000 0.815 104 S CB 1.329 64.533 63.200 0.007 0.000 1.139 104 S HN -0.045 nan 8.310 nan 0.000 0.472 105 A N 1.095 123.908 122.820 -0.012 0.000 2.019 105 A HA 0.029 4.349 4.320 0.000 0.000 0.219 105 A C 2.272 179.744 177.584 -0.186 0.000 1.164 105 A CA 2.224 54.206 52.037 -0.091 0.000 0.644 105 A CB -1.351 17.582 19.000 -0.112 0.000 0.805 105 A HN 1.079 nan 8.150 nan 0.000 0.449 106 S N -0.253 115.362 115.700 -0.142 0.000 2.368 106 S HA -0.168 4.302 4.470 0.000 0.000 0.225 106 S C 1.607 176.121 174.600 -0.144 0.000 1.030 106 S CA 1.563 59.667 58.200 -0.159 0.000 0.999 106 S CB -0.466 62.669 63.200 -0.108 0.000 0.844 106 S HN 0.603 nan 8.310 nan 0.000 0.459 107 D N 1.171 121.515 120.400 -0.093 0.000 2.178 107 D HA -0.025 4.615 4.640 0.000 0.000 0.202 107 D C 1.883 178.137 176.300 -0.077 0.000 0.974 107 D CA 0.969 54.924 54.000 -0.074 0.000 0.841 107 D CB -0.304 40.469 40.800 -0.043 0.000 0.953 107 D HN 0.472 nan 8.370 nan 0.000 0.478 108 I N 0.671 121.199 120.570 -0.070 0.000 2.252 108 I HA -0.217 3.953 4.170 0.000 0.000 0.245 108 I C 2.677 178.774 176.117 -0.033 0.000 1.102 108 I CA 0.737 62.035 61.300 -0.004 0.000 1.385 108 I CB -0.198 37.830 38.000 0.048 0.000 1.064 108 I HN -0.095 nan 8.210 nan 0.000 0.414 109 R N 1.157 121.482 120.500 -0.290 0.000 2.091 109 R HA -0.214 4.126 4.340 0.000 0.000 0.238 109 R C 1.873 177.946 176.300 -0.379 0.000 1.136 109 R CA 2.073 57.767 56.100 -0.677 0.000 0.959 109 R CB -0.202 29.692 30.300 -0.675 0.000 0.856 109 R HN 0.286 nan 8.270 nan 0.000 0.437 110 D N -0.091 120.182 120.400 -0.212 0.000 2.158 110 D HA -0.149 4.491 4.640 0.000 0.000 0.197 110 D C 1.913 178.163 176.300 -0.083 0.000 0.995 110 D CA 1.263 55.184 54.000 -0.133 0.000 0.846 110 D CB -0.167 40.575 40.800 -0.097 0.000 0.941 110 D HN 0.120 nan 8.370 nan 0.000 0.456 111 V N 0.494 120.378 119.914 -0.050 0.000 2.343 111 V HA -0.238 3.882 4.120 0.000 0.000 0.247 111 V C 2.157 178.211 176.094 -0.066 0.000 1.051 111 V CA 1.320 63.584 62.300 -0.061 0.000 1.036 111 V CB -0.562 31.207 31.823 -0.090 0.000 0.654 111 V HN 0.067 nan 8.190 nan 0.000 0.451 112 F N -0.298 119.546 119.950 -0.176 0.000 2.146 112 F HA -0.082 4.445 4.527 0.000 0.000 0.298 112 F C 2.203 177.935 175.800 -0.113 0.000 1.096 112 F CA 1.475 59.403 58.000 -0.119 0.000 1.275 112 F CB -0.546 38.371 39.000 -0.138 0.000 1.008 112 F HN 0.048 nan 8.300 nan 0.000 0.480 113 I N -0.202 120.375 120.570 0.011 0.000 2.226 113 I HA -0.325 3.845 4.170 0.000 0.000 0.245 113 I C 2.422 178.531 176.117 -0.013 0.000 1.100 113 I CA 1.351 62.640 61.300 -0.019 0.000 1.374 113 I CB -0.543 37.411 38.000 -0.076 0.000 1.057 113 I HN 0.221 nan 8.210 nan 0.000 0.413 114 N N 1.345 120.026 118.700 -0.030 0.000 2.309 114 N HA -0.107 4.633 4.740 0.000 0.000 0.182 114 N C 1.699 177.193 175.510 -0.028 0.000 1.018 114 N CA 1.315 54.346 53.050 -0.031 0.000 0.876 114 N CB 0.162 38.625 38.487 -0.040 0.000 0.972 114 N HN 0.328 nan 8.380 nan 0.000 0.434 115 A N -0.378 122.421 122.820 -0.036 0.000 2.206 115 A HA 0.286 4.606 4.320 0.000 0.000 0.211 115 A C 1.459 179.039 177.584 -0.007 0.000 1.158 115 A CA 1.141 53.154 52.037 -0.041 0.000 0.761 115 A CB -0.252 18.688 19.000 -0.100 0.000 0.801 115 A HN 0.421 nan 8.150 nan 0.000 0.473 116 G N -1.807 107.000 108.800 0.012 0.000 2.192 116 G HA2 -0.144 3.816 3.960 0.000 0.000 0.193 116 G HA3 -0.144 3.816 3.960 0.000 0.000 0.193 116 G C -0.077 174.854 174.900 0.053 0.000 0.999 116 G CA -0.045 45.070 45.100 0.025 0.000 0.659 116 G HN 0.285 nan 8.290 nan 0.000 0.503 117 I N 2.184 122.807 120.570 0.090 0.000 2.441 117 I HA 0.348 4.518 4.170 0.000 0.000 0.287 117 I C 0.761 176.940 176.117 0.103 0.000 1.049 117 I CA -0.685 60.696 61.300 0.136 0.000 1.381 117 I CB 0.958 39.121 38.000 0.272 0.000 1.409 117 I HN -0.108 nan 8.210 nan 0.000 0.523 118 K N 4.510 124.964 120.400 0.090 0.000 2.382 118 K HA 0.149 4.469 4.320 0.000 0.000 0.275 118 K C 1.279 177.928 176.600 0.081 0.000 1.009 118 K CA 0.272 56.598 56.287 0.065 0.000 0.970 118 K CB 0.614 33.146 32.500 0.053 0.000 0.934 118 K HN 0.849 nan 8.250 nan 0.000 0.479 119 G N 2.693 111.520 108.800 0.045 0.000 2.476 119 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 119 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 119 G C 1.170 176.119 174.900 0.082 0.000 1.164 119 G CA 0.896 46.020 45.100 0.041 0.000 0.768 119 G HN 0.786 nan 8.290 nan 0.000 0.560 120 E N 0.671 120.907 120.200 0.059 0.000 2.150 120 E HA -0.125 4.226 4.350 0.000 0.000 0.193 120 E C 2.049 178.688 176.600 0.066 0.000 0.985 120 E CA 1.317 57.751 56.400 0.056 0.000 0.814 120 E CB -0.397 29.326 29.700 0.037 0.000 0.752 120 E HN 0.637 nan 8.360 nan 0.000 0.466 121 E N -0.008 120.239 120.200 0.079 0.000 2.072 121 E HA -0.181 4.169 4.350 0.000 0.000 0.190 121 E C 1.955 178.606 176.600 0.085 0.000 0.982 121 E CA 0.730 57.174 56.400 0.074 0.000 0.803 121 E CB -0.189 29.560 29.700 0.082 0.000 0.755 121 E HN 0.354 nan 8.360 nan 0.000 0.453 122 Y N 1.784 122.082 120.300 -0.004 0.000 2.133 122 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 122 Y C 1.842 177.733 175.900 -0.014 0.000 1.134 122 Y CA 2.039 60.114 58.100 -0.041 0.000 1.133 122 Y CB -0.094 38.309 38.460 -0.096 0.000 0.987 122 Y HN 0.045 nan 8.280 nan 0.000 0.502 123 D N 0.264 120.754 120.400 0.150 0.000 2.149 123 D HA -0.200 4.440 4.640 0.000 0.000 0.198 123 D C 2.234 178.561 176.300 0.045 0.000 0.990 123 D CA 1.427 55.479 54.000 0.088 0.000 0.839 123 D CB -0.569 40.283 40.800 0.086 0.000 0.948 123 D HN 0.511 nan 8.370 nan 0.000 0.460 124 A N 1.108 123.942 122.820 0.023 0.000 1.873 124 A HA -0.026 4.294 4.320 0.000 0.000 0.215 124 A C 2.345 179.911 177.584 -0.029 0.000 1.186 124 A CA 2.256 54.299 52.037 0.010 0.000 0.616 124 A CB -0.766 18.243 19.000 0.015 0.000 0.823 124 A HN 0.238 nan 8.150 nan 0.000 0.442 125 A N -1.283 121.492 122.820 -0.075 0.000 1.877 125 A HA -0.190 4.130 4.320 0.000 0.000 0.216 125 A C 2.117 179.594 177.584 -0.178 0.000 1.186 125 A CA 1.395 53.355 52.037 -0.128 0.000 0.620 125 A CB -1.014 17.891 19.000 -0.158 0.000 0.822 125 A HN 0.856 nan 8.150 nan 0.000 0.443 126 W N 1.225 122.257 121.300 -0.447 0.000 2.321 126 W HA -0.177 4.483 4.660 0.000 0.000 0.306 126 W C 0.922 177.277 176.519 -0.273 0.000 1.217 126 W CA 1.986 59.066 57.345 -0.442 0.000 1.257 126 W CB -0.252 28.897 29.460 -0.518 0.000 1.145 126 W HN 0.403 nan 8.180 nan 0.000 0.509 127 N N 0.730 119.387 118.700 -0.072 0.000 2.280 127 N HA -0.062 4.678 4.740 0.000 0.000 0.192 127 N C 0.590 175.968 175.510 -0.221 0.000 1.109 127 N CA 0.719 53.682 53.050 -0.145 0.000 0.855 127 N CB 0.172 38.664 38.487 0.009 0.000 0.974 127 N HN -0.033 nan 8.380 nan 0.000 0.482 128 S N -0.279 115.312 115.700 -0.182 0.000 2.585 128 S HA 0.177 4.647 4.470 0.000 0.000 0.273 128 S C 0.962 175.434 174.600 -0.215 0.000 1.339 128 S CA -0.463 57.669 58.200 -0.113 0.000 1.028 128 S CB 0.418 63.585 63.200 -0.056 0.000 0.906 128 S HN 0.019 nan 8.310 nan 0.000 0.528 129 F N 1.197 121.097 119.950 -0.083 0.000 2.456 129 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 129 F C 2.310 178.061 175.800 -0.082 0.000 1.104 129 F CA 0.382 58.333 58.000 -0.081 0.000 1.435 129 F CB -0.390 38.575 39.000 -0.058 0.000 1.078 129 F HN 0.440 nan 8.300 nan 0.000 0.546 130 V N -0.958 118.991 119.914 0.059 0.000 2.343 130 V HA -0.248 3.872 4.120 0.000 0.000 0.247 130 V C 2.253 178.310 176.094 -0.062 0.000 1.051 130 V CA 1.472 63.775 62.300 0.005 0.000 1.036 130 V CB -0.501 31.319 31.823 -0.004 0.000 0.654 130 V HN 0.131 nan 8.190 nan 0.000 0.451 131 V N -0.545 119.294 119.914 -0.125 0.000 2.427 131 V HA -0.243 3.877 4.120 0.000 0.000 0.248 131 V C 2.413 178.378 176.094 -0.216 0.000 1.051 131 V CA 1.905 64.091 62.300 -0.191 0.000 1.048 131 V CB -0.565 31.095 31.823 -0.271 0.000 0.666 131 V HN 0.523 nan 8.190 nan 0.000 0.456 132 K N -0.313 119.939 120.400 -0.246 0.000 2.103 132 K HA -0.179 4.142 4.320 0.000 0.000 0.207 132 K C 2.479 179.003 176.600 -0.127 0.000 1.048 132 K CA 1.666 57.810 56.287 -0.237 0.000 0.930 132 K CB -0.325 31.989 32.500 -0.310 0.000 0.716 132 K HN 0.390 nan 8.250 nan 0.000 0.444 133 S N 0.490 116.149 115.700 -0.069 0.000 2.383 133 S HA -0.069 4.401 4.470 0.000 0.000 0.227 133 S C 1.771 176.333 174.600 -0.063 0.000 1.026 133 S CA 0.688 58.866 58.200 -0.036 0.000 0.981 133 S CB -0.041 63.159 63.200 -0.000 0.000 0.818 133 S HN 0.092 nan 8.310 nan 0.000 0.472 134 L N 1.446 122.619 121.223 -0.084 0.000 2.141 134 L HA 0.048 4.388 4.340 0.000 0.000 0.209 134 L C 2.380 179.166 176.870 -0.139 0.000 1.094 134 L CA 1.180 55.960 54.840 -0.099 0.000 0.763 134 L CB -1.067 40.936 42.059 -0.093 0.000 0.908 134 L HN 0.200 nan 8.230 nan 0.000 0.437 135 V N -0.623 119.209 119.914 -0.136 0.000 2.307 135 V HA -0.229 3.891 4.120 0.000 0.000 0.245 135 V C 2.675 178.702 176.094 -0.113 0.000 1.045 135 V CA 1.418 63.641 62.300 -0.129 0.000 1.024 135 V CB -0.988 30.745 31.823 -0.150 0.000 0.651 135 V HN 0.474 nan 8.190 nan 0.000 0.449 136 A N -0.793 121.971 122.820 -0.094 0.000 1.908 136 A HA -0.329 3.991 4.320 0.000 0.000 0.218 136 A C 2.231 179.776 177.584 -0.065 0.000 1.181 136 A CA 2.260 54.260 52.037 -0.063 0.000 0.627 136 A CB -0.565 18.410 19.000 -0.042 0.000 0.818 136 A HN 0.606 nan 8.150 nan 0.000 0.445 137 Q N -0.701 119.044 119.800 -0.093 0.000 2.050 137 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 137 Q C 2.280 178.155 176.000 -0.208 0.000 0.980 137 Q CA 1.924 57.668 55.803 -0.099 0.000 0.840 137 Q CB -0.171 28.509 28.738 -0.097 0.000 0.898 137 Q HN 0.800 nan 8.270 nan 0.000 0.424 138 Q N -0.040 119.520 119.800 -0.400 0.000 2.050 138 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 138 Q C 1.983 177.952 176.000 -0.051 0.000 0.980 138 Q CA 1.620 57.123 55.803 -0.501 0.000 0.840 138 Q CB -0.009 28.500 28.738 -0.383 0.000 0.898 138 Q HN 0.474 nan 8.270 nan 0.000 0.424 139 E N 0.692 120.871 120.200 -0.034 0.000 2.077 139 E HA -0.181 4.169 4.350 0.000 0.000 0.193 139 E C 1.999 178.628 176.600 0.048 0.000 0.989 139 E CA 0.695 57.109 56.400 0.024 0.000 0.800 139 E CB -0.035 29.664 29.700 -0.001 0.000 0.746 139 E HN 0.169 nan 8.360 nan 0.000 0.452 140 K N 0.804 121.225 120.400 0.034 0.000 2.026 140 K HA -0.149 4.171 4.320 0.000 0.000 0.208 140 K C 2.194 178.852 176.600 0.098 0.000 1.048 140 K CA 1.172 57.488 56.287 0.048 0.000 0.929 140 K CB -0.143 32.379 32.500 0.036 0.000 0.713 140 K HN 0.065 nan 8.250 nan 0.000 0.439 141 A N 1.010 123.943 122.820 0.188 0.000 1.940 141 A HA -0.144 4.176 4.320 0.000 0.000 0.219 141 A C 2.278 180.054 177.584 0.320 0.000 1.176 141 A CA 2.046 54.277 52.037 0.324 0.000 0.631 141 A CB -0.599 18.745 19.000 0.573 0.000 0.814 141 A HN 0.476 nan 8.150 nan 0.000 0.446 142 A N -0.339 122.625 122.820 0.240 0.000 1.929 142 A HA 0.245 4.565 4.320 0.000 0.000 0.216 142 A C 2.484 180.011 177.584 -0.095 0.000 1.176 142 A CA 1.813 53.779 52.037 -0.117 0.000 0.628 142 A CB -0.916 18.037 19.000 -0.077 0.000 0.816 142 A HN 1.008 nan 8.150 nan 0.000 0.444 143 A N 0.248 123.061 122.820 -0.013 0.000 1.902 143 A HA -0.182 4.138 4.320 0.000 0.000 0.217 143 A C 1.727 179.286 177.584 -0.041 0.000 1.181 143 A CA 1.872 53.894 52.037 -0.025 0.000 0.623 143 A CB -0.634 18.364 19.000 -0.002 0.000 0.818 143 A HN 0.427 nan 8.150 nan 0.000 0.443 144 D N -0.403 119.982 120.400 -0.026 0.000 2.182 144 D HA -0.125 4.515 4.640 0.000 0.000 0.201 144 D C 1.778 178.022 176.300 -0.093 0.000 0.986 144 D CA 1.901 55.876 54.000 -0.041 0.000 0.847 144 D CB -0.216 40.575 40.800 -0.016 0.000 0.942 144 D HN 0.511 nan 8.370 nan 0.000 0.467 145 V N -2.887 116.929 119.914 -0.164 0.000 3.483 145 V HA 0.198 4.318 4.120 0.000 0.000 0.301 145 V C 0.262 176.277 176.094 -0.132 0.000 1.389 145 V CA -0.278 61.881 62.300 -0.235 0.000 1.101 145 V CB -0.467 30.970 31.823 -0.645 0.000 0.971 145 V HN 0.052 nan 8.190 nan 0.000 0.434 146 Q N 0.052 119.789 119.800 -0.106 0.000 2.451 146 Q HA -0.217 4.123 4.340 0.000 0.000 0.305 146 Q C -0.066 175.877 176.000 -0.095 0.000 1.345 146 Q CA 0.631 56.385 55.803 -0.083 0.000 0.854 146 Q CB -1.223 27.486 28.738 -0.049 0.000 1.162 146 Q HN 0.695 nan 8.270 nan 0.000 0.440 147 L N -0.283 120.853 121.223 -0.145 0.000 2.462 147 L HA 0.207 4.547 4.340 0.000 0.000 0.272 147 L C 1.270 177.999 176.870 -0.236 0.000 1.166 147 L CA 1.962 56.718 54.840 -0.141 0.000 0.880 147 L CB 0.631 42.522 42.059 -0.280 0.000 1.142 147 L HN 0.311 nan 8.230 nan 0.000 0.473 148 R N 3.400 123.748 120.500 -0.254 0.000 2.531 148 R HA 0.637 4.977 4.340 0.000 0.000 0.316 148 R C 0.385 176.410 176.300 -0.459 0.000 0.955 148 R CA 0.355 56.162 56.100 -0.487 0.000 1.120 148 R CB -0.014 30.118 30.300 -0.280 0.000 1.361 148 R HN 0.887 nan 8.270 nan 0.000 0.534 149 G N -0.500 108.223 108.800 -0.128 0.000 2.673 149 G HA2 0.581 4.541 3.960 0.000 0.000 0.292 149 G HA3 0.581 4.541 3.960 0.000 0.000 0.292 149 G C -1.199 173.844 174.900 0.238 0.000 1.450 149 G CA 0.253 45.408 45.100 0.093 0.000 0.837 149 G HN 1.024 nan 8.290 nan 0.000 0.505 150 V N -1.662 118.391 119.914 0.232 0.000 3.078 150 V HA 0.916 5.036 4.120 0.000 0.000 0.311 150 V C -2.449 173.674 176.094 0.048 0.000 1.138 150 V CA -2.222 60.173 62.300 0.158 0.000 1.007 150 V CB 1.952 33.855 31.823 0.133 0.000 1.045 150 V HN 0.776 nan 8.190 nan 0.000 0.432 151 P HA 0.664 nan 4.420 nan 0.000 0.274 151 P C -0.669 176.673 177.300 0.070 0.000 1.231 151 P CA -0.041 63.037 63.100 -0.037 0.000 0.790 151 P CB 1.608 33.067 31.700 -0.401 0.000 0.951 152 A N 2.162 125.117 122.820 0.225 0.000 2.549 152 A HA 0.724 5.044 4.320 0.000 0.000 0.297 152 A C -1.162 176.583 177.584 0.267 0.000 1.061 152 A CA -0.695 51.468 52.037 0.210 0.000 0.690 152 A CB 1.752 20.917 19.000 0.276 0.000 1.287 152 A HN 0.610 nan 8.150 nan 0.000 0.402 153 M N 1.907 121.529 119.600 0.036 0.000 2.326 153 M HA 0.734 5.214 4.480 0.000 0.000 0.292 153 M C -2.222 173.952 176.300 -0.209 0.000 1.081 153 M CA -0.351 55.005 55.300 0.094 0.000 0.919 153 M CB 1.302 34.039 32.600 0.228 0.000 1.634 153 M HN 0.631 nan 8.290 nan 0.000 0.451 154 F N 3.264 123.321 119.950 0.179 0.000 2.508 154 F HA 0.735 5.262 4.527 0.000 0.000 0.325 154 F C -0.500 175.351 175.800 0.086 0.000 1.090 154 F CA -0.808 57.278 58.000 0.143 0.000 0.945 154 F CB 2.039 41.137 39.000 0.163 0.000 1.156 154 F HN 0.169 nan 8.300 nan 0.000 0.463 155 V N 2.664 122.725 119.914 0.244 0.000 2.495 155 V HA 0.295 4.415 4.120 0.000 0.000 0.298 155 V C -0.183 175.987 176.094 0.127 0.000 1.031 155 V CA -1.227 61.168 62.300 0.158 0.000 0.871 155 V CB 1.503 33.401 31.823 0.125 0.000 0.988 155 V HN 0.851 nan 8.190 nan 0.000 0.432 156 N N 3.364 122.105 118.700 0.069 0.000 2.661 156 N HA -0.236 4.504 4.740 0.000 0.000 0.249 156 N C 1.269 176.762 175.510 -0.029 0.000 1.142 156 N CA 1.598 54.657 53.050 0.015 0.000 0.727 156 N CB -1.104 37.394 38.487 0.017 0.000 1.099 156 N HN 1.605 nan 8.380 nan 0.000 0.558 157 G N -0.984 107.826 108.800 0.016 0.000 2.180 157 G HA2 -0.402 3.558 3.960 0.000 0.000 0.263 157 G HA3 -0.402 3.558 3.960 0.000 0.000 0.263 157 G C 0.900 175.756 174.900 -0.075 0.000 0.989 157 G CA 1.315 46.410 45.100 -0.009 0.000 0.692 157 G HN 0.597 nan 8.290 nan 0.000 0.526 158 K N -1.822 118.453 120.400 -0.207 0.000 2.403 158 K HA 0.266 4.586 4.320 0.000 0.000 0.199 158 K C 0.173 176.498 176.600 -0.458 0.000 1.199 158 K CA 0.388 56.387 56.287 -0.480 0.000 0.924 158 K CB 0.701 32.596 32.500 -1.009 0.000 1.137 158 K HN 0.381 nan 8.250 nan 0.000 0.510 159 Y N 1.358 121.745 120.300 0.145 0.000 2.446 159 Y HA 0.407 4.958 4.550 0.001 0.000 0.338 159 Y C -0.320 175.656 175.900 0.127 0.000 1.055 159 Y CA -1.160 57.029 58.100 0.149 0.000 1.101 159 Y CB 1.379 39.842 38.460 0.005 0.000 1.221 159 Y HN -0.131 nan 8.280 nan 0.000 0.460 160 Q N 2.877 122.809 119.800 0.221 0.000 2.330 160 Q HA 0.397 4.737 4.340 0.000 0.000 0.269 160 Q C -1.394 174.597 176.000 -0.016 0.000 1.022 160 Q CA -0.820 54.911 55.803 -0.121 0.000 0.796 160 Q CB 1.185 29.781 28.738 -0.237 0.000 1.271 160 Q HN 0.655 nan 8.270 nan 0.000 0.450 161 L N 3.303 124.468 121.223 -0.097 0.000 2.506 161 L HA 0.078 4.418 4.340 0.000 0.000 0.281 161 L C 0.145 177.021 176.870 0.010 0.000 1.228 161 L CA 0.716 55.513 54.840 -0.072 0.000 0.850 161 L CB 0.127 42.035 42.059 -0.250 0.000 1.110 161 L HN 0.749 nan 8.230 nan 0.000 0.496 162 N N 4.430 123.162 118.700 0.053 0.000 2.746 162 N HA 0.270 5.010 4.740 0.000 0.000 0.250 162 N C -1.695 173.906 175.510 0.151 0.000 1.146 162 N CA -1.616 51.490 53.050 0.093 0.000 0.828 162 N CB 1.211 39.737 38.487 0.066 0.000 1.158 162 N HN 0.216 nan 8.380 nan 0.000 0.519 163 P HA -0.147 nan 4.420 nan 0.000 0.225 163 P C 1.170 178.660 177.300 0.317 0.000 1.148 163 P CA 1.135 64.506 63.100 0.451 0.000 0.779 163 P CB 0.238 32.375 31.700 0.730 0.000 0.780 164 Q N 0.664 120.570 119.800 0.177 0.000 2.291 164 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 164 Q C 2.052 178.109 176.000 0.094 0.000 0.976 164 Q CA 1.650 57.513 55.803 0.099 0.000 0.875 164 Q CB -1.729 27.041 28.738 0.053 0.000 0.927 164 Q HN 0.420 nan 8.270 nan 0.000 0.450 165 G N 0.702 109.568 108.800 0.111 0.000 3.709 165 G HA2 0.492 4.452 3.960 0.000 0.000 0.272 165 G HA3 0.492 4.452 3.960 0.000 0.000 0.272 165 G C 0.122 175.092 174.900 0.117 0.000 1.259 165 G CA 0.034 45.185 45.100 0.086 0.000 1.512 165 G HN 0.538 nan 8.290 nan 0.000 0.625 166 M N -0.824 118.873 119.600 0.161 0.000 2.534 166 M HA 0.338 4.818 4.480 0.000 0.000 0.280 166 M C -1.968 174.441 176.300 0.183 0.000 1.217 166 M CA -1.123 54.302 55.300 0.208 0.000 0.893 166 M CB 1.705 34.508 32.600 0.338 0.000 1.730 166 M HN -0.052 nan 8.290 nan 0.000 0.483 167 D N 1.540 122.036 120.400 0.160 0.000 2.389 167 D HA 0.278 4.918 4.640 0.000 0.000 0.247 167 D C 0.563 176.917 176.300 0.089 0.000 1.128 167 D CA 0.449 54.507 54.000 0.097 0.000 0.884 167 D CB 1.238 42.083 40.800 0.075 0.000 1.194 167 D HN 0.758 nan 8.370 nan 0.000 0.441 168 T N -0.686 113.851 114.554 -0.028 0.000 3.182 168 T HA 0.093 4.443 4.350 0.000 0.000 0.277 168 T C 1.401 176.074 174.700 -0.045 0.000 1.013 168 T CA 0.220 62.248 62.100 -0.121 0.000 0.900 168 T CB -0.319 68.391 68.868 -0.263 0.000 1.098 168 T HN 0.248 nan 8.240 nan 0.000 0.543 169 S N 1.226 116.925 115.700 -0.001 0.000 2.387 169 S HA 0.029 4.499 4.470 0.000 0.000 0.226 169 S C 0.912 175.523 174.600 0.018 0.000 1.026 169 S CA 0.125 58.328 58.200 0.005 0.000 0.972 169 S CB -0.415 62.791 63.200 0.010 0.000 0.814 169 S HN 0.530 nan 8.310 nan 0.000 0.477 170 N N 0.398 119.123 118.700 0.040 0.000 2.407 170 N HA 0.368 5.108 4.740 0.000 0.000 0.277 170 N C 0.555 176.119 175.510 0.089 0.000 0.995 170 N CA -0.335 52.746 53.050 0.052 0.000 0.903 170 N CB 1.432 39.949 38.487 0.049 0.000 1.218 170 N HN 0.233 nan 8.380 nan 0.000 0.487 171 M N 1.240 120.887 119.600 0.080 0.000 2.117 171 M HA -0.120 4.360 4.480 0.000 0.000 0.262 171 M C 0.648 177.031 176.300 0.137 0.000 1.065 171 M CA 1.345 56.717 55.300 0.121 0.000 1.114 171 M CB -0.178 32.468 32.600 0.077 0.000 1.361 171 M HN 0.393 nan 8.290 nan 0.000 0.408 172 D N 0.682 121.131 120.400 0.082 0.000 2.123 172 D HA -0.115 4.525 4.640 0.000 0.000 0.196 172 D C 2.212 178.543 176.300 0.052 0.000 0.992 172 D CA 1.291 55.323 54.000 0.053 0.000 0.833 172 D CB -0.440 40.381 40.800 0.034 0.000 0.954 172 D HN 0.194 nan 8.370 nan 0.000 0.455 173 V N 0.942 120.900 119.914 0.073 0.000 2.427 173 V HA -0.198 3.922 4.120 0.000 0.000 0.248 173 V C 2.135 178.286 176.094 0.096 0.000 1.051 173 V CA 1.080 63.421 62.300 0.068 0.000 1.048 173 V CB -0.572 31.291 31.823 0.067 0.000 0.666 173 V HN 0.068 nan 8.190 nan 0.000 0.456 174 F N 1.045 121.002 119.950 0.013 0.000 2.102 174 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 174 F C 2.220 178.036 175.800 0.027 0.000 1.105 174 F CA 1.860 59.875 58.000 0.025 0.000 1.239 174 F CB -0.591 38.416 39.000 0.012 0.000 0.991 174 F HN -0.034 nan 8.300 nan 0.000 0.474 175 V N 0.995 120.795 119.914 -0.191 0.000 2.287 175 V HA -0.376 3.744 4.120 0.000 0.000 0.248 175 V C 2.538 178.513 176.094 -0.197 0.000 1.053 175 V CA 2.435 64.552 62.300 -0.305 0.000 1.027 175 V CB -1.040 30.708 31.823 -0.125 0.000 0.646 175 V HN 0.555 nan 8.190 nan 0.000 0.447 176 Q N -0.512 119.232 119.800 -0.093 0.000 2.170 176 Q HA -0.289 4.051 4.340 0.000 0.000 0.203 176 Q C 2.321 178.295 176.000 -0.043 0.000 0.976 176 Q CA 2.007 57.781 55.803 -0.049 0.000 0.858 176 Q CB -0.077 28.650 28.738 -0.018 0.000 0.907 176 Q HN 0.746 nan 8.270 nan 0.000 0.433 177 Q N -0.901 118.860 119.800 -0.065 0.000 2.123 177 Q HA -0.198 4.142 4.340 0.000 0.000 0.199 177 Q C 1.688 177.656 176.000 -0.053 0.000 0.966 177 Q CA 1.320 57.103 55.803 -0.034 0.000 0.845 177 Q CB -0.133 28.599 28.738 -0.009 0.000 0.907 177 Q HN 0.504 nan 8.270 nan 0.000 0.439 178 Y N 0.098 120.198 120.300 -0.334 0.000 2.163 178 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 178 Y C 2.061 177.849 175.900 -0.187 0.000 1.136 178 Y CA 1.603 59.503 58.100 -0.333 0.000 1.147 178 Y CB -0.437 37.648 38.460 -0.625 0.000 0.987 178 Y HN 0.212 nan 8.280 nan 0.000 0.509 179 A N -0.040 122.821 122.820 0.070 0.000 1.902 179 A HA -0.196 4.124 4.320 0.000 0.000 0.217 179 A C 1.921 179.502 177.584 -0.006 0.000 1.181 179 A CA 2.035 54.096 52.037 0.040 0.000 0.623 179 A CB -0.837 18.167 19.000 0.006 0.000 0.818 179 A HN 0.507 nan 8.150 nan 0.000 0.443 180 D N -0.569 119.830 120.400 -0.001 0.000 2.144 180 D HA -0.083 4.557 4.640 0.000 0.000 0.199 180 D C 2.012 178.298 176.300 -0.023 0.000 0.984 180 D CA 1.789 55.800 54.000 0.019 0.000 0.834 180 D CB -0.604 40.239 40.800 0.072 0.000 0.955 180 D HN 0.419 nan 8.370 nan 0.000 0.465 181 T N 0.378 114.901 114.554 -0.050 0.000 2.777 181 T HA -0.080 4.270 4.350 0.000 0.000 0.266 181 T C 2.267 176.844 174.700 -0.204 0.000 1.040 181 T CA 0.687 62.685 62.100 -0.169 0.000 1.141 181 T CB -0.290 68.512 68.868 -0.110 0.000 0.868 181 T HN -0.022 nan 8.240 nan 0.000 0.444 182 V N 1.684 121.492 119.914 -0.175 0.000 2.295 182 V HA -0.199 3.921 4.120 0.000 0.000 0.246 182 V C 2.514 178.532 176.094 -0.127 0.000 1.049 182 V CA 1.755 63.968 62.300 -0.145 0.000 1.024 182 V CB -0.573 31.211 31.823 -0.066 0.000 0.648 182 V HN 0.447 nan 8.190 nan 0.000 0.447 183 K N -0.561 119.785 120.400 -0.089 0.000 2.032 183 K HA -0.271 4.049 4.320 0.000 0.000 0.209 183 K C 2.307 178.836 176.600 -0.118 0.000 1.048 183 K CA 2.218 58.460 56.287 -0.076 0.000 0.927 183 K CB -0.465 32.014 32.500 -0.036 0.000 0.712 183 K HN 0.523 nan 8.250 nan 0.000 0.441 184 Y N 1.612 121.731 120.300 -0.303 0.000 2.081 184 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 184 Y C 1.717 177.363 175.900 -0.424 0.000 1.163 184 Y CA 1.858 59.707 58.100 -0.419 0.000 1.135 184 Y CB -0.447 37.525 38.460 -0.813 0.000 0.970 184 Y HN 0.041 nan 8.280 nan 0.000 0.498 185 L N 0.243 121.063 121.223 -0.672 0.000 2.131 185 L HA -0.197 4.143 4.340 0.000 0.000 0.210 185 L C 2.738 179.355 176.870 -0.420 0.000 1.092 185 L CA 1.549 55.920 54.840 -0.781 0.000 0.759 185 L CB -0.880 40.824 42.059 -0.593 0.000 0.903 185 L HN 0.455 nan 8.230 nan 0.000 0.435 186 S N -0.560 114.986 115.700 -0.257 0.000 2.428 186 S HA -0.148 4.322 4.470 0.000 0.000 0.230 186 S C 1.449 175.966 174.600 -0.139 0.000 1.014 186 S CA 0.747 58.866 58.200 -0.135 0.000 0.957 186 S CB -0.211 62.938 63.200 -0.085 0.000 0.784 186 S HN 0.524 nan 8.310 nan 0.000 0.499 187 E N 0.680 120.761 120.200 -0.198 0.000 2.444 187 E HA 0.255 4.605 4.350 0.000 0.000 0.191 187 E C 0.399 176.875 176.600 -0.208 0.000 1.041 187 E CA -0.198 56.107 56.400 -0.158 0.000 0.883 187 E CB 0.359 29.987 29.700 -0.119 0.000 1.024 187 E HN 0.468 nan 8.360 nan 0.000 0.470 188 K N 0.000 120.214 120.400 -0.310 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.085 56.287 -0.336 0.000 0.838 188 K CB 0.000 32.067 32.500 -0.722 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543