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 3gyq_1_A DATA FIRST_RESID 8 DATA SEQUENCE ANPSDPAVQR IIDVTKPSRS NIKTTLIEDV EPLMHSIAAG VEFIEVYGSD DATA SEQUENCE SSPFPSELLD LCGRQNIPVR LIDSSIVNQL FKGERKAKTF GIARVPRPAR DATA SEQUENCE FGDIASRRGD VVVLDGVKIV GNIGAIVRTS LALGASGIIL VDSDITSIAD DATA SEQUENCE RRLQRASRGY VFSLPVVLSG REEAIAFIRD SGMQLMTLKA DGDISVKELG DATA SEQUENCE DNPDRLALLF GSEKGGPSDL FEEASSASVS IPMMSQTESL NVSVSLGIAL DATA SEQUENCE HERIDRNLAA N 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.594 177.584 0.016 0.000 1.274 8 A CA 0.000 52.042 52.037 0.009 0.000 0.836 8 A CB 0.000 19.000 19.000 0.000 0.000 0.831 9 N N 2.324 121.039 118.700 0.025 0.000 2.558 9 N HA 0.516 5.257 4.740 0.000 0.000 0.285 9 N C -3.095 172.424 175.510 0.016 0.000 1.112 9 N CA -1.656 51.407 53.050 0.022 0.000 0.857 9 N CB 1.813 40.319 38.487 0.033 0.000 1.376 9 N HN 0.118 nan 8.380 nan 0.000 0.526 10 P HA 0.197 nan 4.420 nan 0.000 0.254 10 P C -0.362 176.943 177.300 0.008 0.000 1.620 10 P CA 0.028 63.134 63.100 0.010 0.000 1.050 10 P CB 0.424 32.129 31.700 0.008 0.000 1.539 11 S N 0.336 116.041 115.700 0.010 0.000 2.608 11 S HA 0.513 4.983 4.470 0.000 0.000 0.291 11 S C -0.905 173.701 174.600 0.009 0.000 1.146 11 S CA -0.491 57.715 58.200 0.009 0.000 1.043 11 S CB 0.648 63.854 63.200 0.011 0.000 1.037 11 S HN -0.157 nan 8.310 nan 0.000 0.520 12 D N 2.622 123.026 120.400 0.008 0.000 2.646 12 D HA 0.423 5.063 4.640 0.000 0.000 0.245 12 D C -1.646 174.659 176.300 0.008 0.000 1.099 12 D CA -1.127 52.877 54.000 0.007 0.000 0.849 12 D CB 1.627 42.430 40.800 0.005 0.000 1.448 12 D HN 0.305 nan 8.370 nan 0.000 0.489 13 P HA 0.182 nan 4.420 nan 0.000 0.231 13 P C 0.512 177.821 177.300 0.015 0.000 1.168 13 P CA 0.413 63.520 63.100 0.011 0.000 0.779 13 P CB 0.329 32.037 31.700 0.013 0.000 0.844 14 A N -1.396 121.434 122.820 0.017 0.000 3.052 14 A HA -0.279 4.042 4.320 0.000 0.000 0.271 14 A C 1.411 179.016 177.584 0.035 0.000 1.246 14 A CA 1.062 53.114 52.037 0.024 0.000 0.966 14 A CB -2.193 16.822 19.000 0.023 0.000 1.024 14 A HN 0.175 nan 8.150 nan 0.000 0.736 15 V N -2.949 116.985 119.914 0.033 0.000 0.922 15 V HA -0.472 3.648 4.120 0.000 0.000 0.044 15 V C 2.064 178.195 176.094 0.062 0.000 2.417 15 V CA 3.221 65.546 62.300 0.042 0.000 3.362 15 V CB -2.112 29.736 31.823 0.042 0.000 1.327 15 V HN 1.698 nan 8.190 nan 0.000 1.064 16 Q N 1.092 120.932 119.800 0.068 0.000 2.541 16 Q HA -0.151 4.190 4.340 0.000 0.000 0.215 16 Q C 1.639 177.665 176.000 0.044 0.000 0.977 16 Q CA 1.177 57.036 55.803 0.092 0.000 0.934 16 Q CB -0.448 28.326 28.738 0.059 0.000 0.988 16 Q HN 0.695 nan 8.270 nan 0.000 0.521 17 R N 1.066 121.586 120.500 0.033 0.000 2.395 17 R HA 0.021 4.361 4.340 0.000 0.000 0.202 17 R C 1.747 178.070 176.300 0.038 0.000 1.088 17 R CA 0.279 56.392 56.100 0.022 0.000 1.090 17 R CB -0.653 29.657 30.300 0.018 0.000 0.876 17 R HN 0.507 nan 8.270 nan 0.000 0.477 18 I N 0.250 120.860 120.570 0.067 0.000 2.226 18 I HA -0.283 3.887 4.170 0.000 0.000 0.245 18 I C 2.316 178.484 176.117 0.085 0.000 1.100 18 I CA 1.192 62.541 61.300 0.080 0.000 1.374 18 I CB -0.606 37.464 38.000 0.117 0.000 1.057 18 I HN 0.092 nan 8.210 nan 0.000 0.413 19 I N -0.186 120.444 120.570 0.101 0.000 2.335 19 I HA -0.233 3.938 4.170 0.000 0.000 0.251 19 I C 1.495 177.641 176.117 0.050 0.000 1.129 19 I CA 1.829 63.194 61.300 0.108 0.000 1.402 19 I CB -0.631 37.433 38.000 0.106 0.000 1.069 19 I HN 0.127 nan 8.210 nan 0.000 0.424 20 D N 0.213 120.628 120.400 0.026 0.000 2.336 20 D HA 0.144 4.785 4.640 0.000 0.000 0.228 20 D C 1.057 177.360 176.300 0.006 0.000 1.120 20 D CA 0.264 54.267 54.000 0.006 0.000 0.839 20 D CB 0.397 41.197 40.800 0.000 0.000 0.932 20 D HN 0.274 nan 8.370 nan 0.000 0.509 21 V N -0.868 119.056 119.914 0.016 0.000 3.392 21 V HA 0.056 4.176 4.120 0.000 0.000 0.285 21 V C 1.884 177.986 176.094 0.014 0.000 1.582 21 V CA 0.932 63.239 62.300 0.012 0.000 1.034 21 V CB 0.799 32.631 31.823 0.016 0.000 0.846 21 V HN 0.333 nan 8.190 nan 0.000 0.431 22 T N -3.442 111.126 114.554 0.025 0.000 3.056 22 T HA 0.088 4.438 4.350 0.000 0.000 0.241 22 T C 1.829 176.539 174.700 0.016 0.000 1.006 22 T CA 0.472 62.587 62.100 0.026 0.000 1.115 22 T CB 0.145 69.041 68.868 0.047 0.000 0.939 22 T HN 0.044 nan 8.240 nan 0.000 0.462 23 K N 2.240 122.648 120.400 0.015 0.000 2.026 23 K HA 0.128 4.449 4.320 0.000 0.000 0.208 23 K C -1.492 175.081 176.600 -0.045 0.000 1.048 23 K CA 0.594 56.868 56.287 -0.021 0.000 0.929 23 K CB -1.399 31.069 32.500 -0.053 0.000 0.713 23 K HN 0.358 nan 8.250 nan 0.000 0.439 24 P HA 0.015 nan 4.420 nan 0.000 0.272 24 P C -0.883 176.400 177.300 -0.028 0.000 1.230 24 P CA 0.080 63.155 63.100 -0.042 0.000 0.788 24 P CB 0.532 32.213 31.700 -0.033 0.000 0.949 25 S N 2.561 118.244 115.700 -0.030 0.000 2.423 25 S HA 0.240 4.711 4.470 0.000 0.000 0.302 25 S C 0.421 175.012 174.600 -0.015 0.000 1.143 25 S CA -0.476 57.712 58.200 -0.021 0.000 1.080 25 S CB -0.041 63.145 63.200 -0.023 0.000 1.081 25 S HN 0.188 nan 8.310 nan 0.000 0.522 26 R N 3.034 123.527 120.500 -0.011 0.000 2.328 26 R HA 0.491 4.831 4.340 0.000 0.000 0.114 26 R C 1.869 178.165 176.300 -0.006 0.000 1.543 26 R CA 0.180 56.276 56.100 -0.008 0.000 1.352 26 R CB -1.257 29.040 30.300 -0.005 0.000 1.142 26 R HN 0.669 nan 8.270 nan 0.000 0.443 27 S N 1.130 116.828 115.700 -0.004 0.000 2.541 27 S HA 0.058 4.528 4.470 0.000 0.000 0.219 27 S C 0.742 175.339 174.600 -0.004 0.000 1.025 27 S CA -0.184 58.014 58.200 -0.004 0.000 0.917 27 S CB -0.628 62.570 63.200 -0.003 0.000 0.859 27 S HN 0.530 nan 8.310 nan 0.000 0.584 28 N N 1.325 120.022 118.700 -0.004 0.000 2.495 28 N HA 0.321 5.062 4.740 0.000 0.000 0.280 28 N C 0.034 175.540 175.510 -0.006 0.000 1.168 28 N CA -0.799 52.248 53.050 -0.006 0.000 0.978 28 N CB 1.384 39.867 38.487 -0.007 0.000 1.191 28 N HN 0.380 nan 8.380 nan 0.000 0.497 29 I N -0.443 120.123 120.570 -0.006 0.000 3.956 29 I HA 0.051 4.221 4.170 0.000 0.000 0.333 29 I C 1.366 177.475 176.117 -0.014 0.000 1.302 29 I CA -0.180 61.118 61.300 -0.003 0.000 1.122 29 I CB 0.086 38.087 38.000 0.003 0.000 1.013 29 I HN 0.495 nan 8.210 nan 0.000 0.405 30 K N 0.622 121.007 120.400 -0.024 0.000 1.992 30 K HA -0.101 4.219 4.320 0.000 0.000 0.225 30 K C 1.102 177.662 176.600 -0.067 0.000 1.020 30 K CA 1.901 58.162 56.287 -0.045 0.000 1.042 30 K CB -0.635 31.841 32.500 -0.041 0.000 0.772 30 K HN 0.377 nan 8.250 nan 0.000 0.444 31 T N -1.240 113.276 114.554 -0.062 0.000 2.640 31 T HA 0.149 4.499 4.350 0.000 0.000 0.316 31 T C 0.449 175.117 174.700 -0.054 0.000 1.036 31 T CA -0.457 61.595 62.100 -0.080 0.000 1.009 31 T CB 1.339 70.177 68.868 -0.050 0.000 1.017 31 T HN 0.388 nan 8.240 nan 0.000 0.530 32 T N -0.981 113.542 114.554 -0.053 0.000 2.733 32 T HA 0.491 4.841 4.350 0.000 0.000 0.312 32 T C -2.198 172.528 174.700 0.043 0.000 1.590 32 T CA -0.839 61.263 62.100 0.002 0.000 1.005 32 T CB 1.302 70.185 68.868 0.025 0.000 1.528 32 T HN 0.714 nan 8.240 nan 0.000 0.496 33 L N 2.640 123.918 121.223 0.091 0.000 2.322 33 L HA 0.748 5.088 4.340 0.000 0.000 0.281 33 L C -0.929 176.054 176.870 0.188 0.000 1.014 33 L CA -0.543 54.399 54.840 0.170 0.000 0.815 33 L CB 1.152 43.308 42.059 0.162 0.000 1.247 33 L HN 0.604 nan 8.230 nan 0.000 0.421 34 I N 4.195 124.935 120.570 0.283 0.000 2.378 34 I HA 0.339 4.509 4.170 0.000 0.000 0.291 34 I C -0.072 176.225 176.117 0.301 0.000 0.992 34 I CA -0.545 60.919 61.300 0.273 0.000 1.154 34 I CB 1.560 39.771 38.000 0.352 0.000 1.315 34 I HN 0.633 nan 8.210 nan 0.000 0.448 35 E N 4.623 124.947 120.200 0.205 0.000 2.267 35 E HA 0.356 4.707 4.350 0.000 0.000 0.258 35 E C -1.242 175.443 176.600 0.142 0.000 1.074 35 E CA -0.753 55.788 56.400 0.234 0.000 0.915 35 E CB 0.848 30.659 29.700 0.186 0.000 1.186 35 E HN 0.440 nan 8.360 nan 0.000 0.439 36 D N -0.346 120.141 120.400 0.145 0.000 10.770 36 D HA -0.181 4.460 4.640 0.000 0.000 0.340 36 D C 0.199 176.515 176.300 0.025 0.000 3.132 36 D CA 0.533 54.570 54.000 0.062 0.000 2.696 36 D CB -0.260 40.550 40.800 0.016 0.000 1.209 36 D HN 0.325 nan 8.370 nan 0.000 0.941 37 V N 1.244 121.151 119.914 -0.012 0.000 2.358 37 V HA -0.210 3.910 4.120 0.000 0.000 0.246 37 V C 2.013 178.087 176.094 -0.033 0.000 1.047 37 V CA 2.131 64.393 62.300 -0.062 0.000 1.035 37 V CB -0.060 31.703 31.823 -0.100 0.000 0.658 37 V HN 0.534 nan 8.190 nan 0.000 0.452 38 E N 0.222 120.440 120.200 0.029 0.000 2.031 38 E HA -0.116 4.234 4.350 0.000 0.000 0.193 38 E C 0.407 177.122 176.600 0.192 0.000 0.994 38 E CA 2.049 58.524 56.400 0.125 0.000 0.800 38 E CB -1.732 28.134 29.700 0.276 0.000 0.752 38 E HN 0.548 nan 8.360 nan 0.000 0.447 39 P HA -0.146 nan 4.420 nan 0.000 0.217 39 P C 1.619 179.002 177.300 0.137 0.000 1.148 39 P CA 1.087 64.155 63.100 -0.053 0.000 0.828 39 P CB -0.138 31.399 31.700 -0.273 0.000 0.783 40 L N -2.282 118.973 121.223 0.054 0.000 2.017 40 L HA -0.173 4.168 4.340 0.000 0.000 0.208 40 L C 2.582 179.411 176.870 -0.067 0.000 1.073 40 L CA 1.379 56.188 54.840 -0.051 0.000 0.745 40 L CB -0.924 41.009 42.059 -0.210 0.000 0.894 40 L HN -0.017 nan 8.230 nan 0.000 0.432 41 M N -0.453 119.099 119.600 -0.079 0.000 2.082 41 M HA -0.269 4.211 4.480 0.000 0.000 0.258 41 M C 2.300 178.563 176.300 -0.062 0.000 1.071 41 M CA 2.078 57.297 55.300 -0.134 0.000 1.103 41 M CB -1.427 31.028 32.600 -0.242 0.000 1.307 41 M HN 0.316 nan 8.290 nan 0.000 0.409 42 H N -0.805 118.350 119.070 0.143 0.000 2.457 42 H HA -0.005 4.551 4.556 0.000 0.000 0.294 42 H C 2.305 177.752 175.328 0.198 0.000 1.064 42 H CA 1.309 57.456 56.048 0.165 0.000 1.330 42 H CB 0.077 29.963 29.762 0.207 0.000 1.395 42 H HN 0.328 nan 8.280 nan 0.000 0.541 43 S N 0.198 116.108 115.700 0.350 0.000 2.355 43 S HA -0.105 4.365 4.470 0.000 0.000 0.222 43 S C 2.079 176.889 174.600 0.349 0.000 1.031 43 S CA 1.113 59.548 58.200 0.391 0.000 0.993 43 S CB -0.069 63.466 63.200 0.558 0.000 0.859 43 S HN 0.335 nan 8.310 nan 0.000 0.453 44 I N 1.521 122.262 120.570 0.286 0.000 2.546 44 I HA -0.052 4.118 4.170 0.000 0.000 0.255 44 I C 2.083 178.279 176.117 0.132 0.000 1.163 44 I CA 0.738 62.160 61.300 0.202 0.000 1.457 44 I CB -0.361 37.668 38.000 0.048 0.000 1.092 44 I HN 0.199 nan 8.210 nan 0.000 0.434 45 A N 0.450 123.345 122.820 0.126 0.000 2.265 45 A HA 0.456 4.777 4.320 0.000 0.000 0.213 45 A C 1.846 179.510 177.584 0.133 0.000 1.255 45 A CA 1.028 53.131 52.037 0.111 0.000 0.862 45 A CB -0.470 18.594 19.000 0.107 0.000 0.852 45 A HN 0.436 nan 8.150 nan 0.000 0.484 46 A N -2.307 120.599 122.820 0.143 0.000 1.921 46 A HA 0.545 4.866 4.320 0.000 0.000 0.202 46 A C 1.415 179.057 177.584 0.098 0.000 1.721 46 A CA 1.099 53.212 52.037 0.127 0.000 1.025 46 A CB 0.096 19.189 19.000 0.156 0.000 1.060 46 A HN 1.451 nan 8.150 nan 0.000 0.535 47 G N -1.038 107.822 108.800 0.101 0.000 4.251 47 G HA2 0.234 4.194 3.960 0.000 0.000 0.221 47 G HA3 0.234 4.194 3.960 0.000 0.000 0.221 47 G C -0.144 174.784 174.900 0.047 0.000 0.836 47 G CA 0.182 45.322 45.100 0.067 0.000 1.033 47 G HN 0.579 nan 8.290 nan 0.000 0.759 48 V N 1.247 121.204 119.914 0.071 0.000 2.881 48 V HA 0.415 4.536 4.120 0.000 0.000 0.303 48 V C 0.255 176.358 176.094 0.014 0.000 1.070 48 V CA -0.033 62.255 62.300 -0.021 0.000 1.074 48 V CB 1.462 33.257 31.823 -0.047 0.000 1.012 48 V HN 0.348 nan 8.190 nan 0.000 0.482 49 E N 2.847 122.971 120.200 -0.126 0.000 2.145 49 E HA 0.452 4.802 4.350 0.000 0.000 0.270 49 E C -1.570 174.933 176.600 -0.162 0.000 0.906 49 E CA -0.372 55.999 56.400 -0.047 0.000 0.761 49 E CB 1.591 31.258 29.700 -0.055 0.000 1.116 49 E HN 0.468 nan 8.360 nan 0.000 0.408 50 F N 2.541 122.472 119.950 -0.031 0.000 2.404 50 F HA 0.298 4.825 4.527 0.000 0.000 0.354 50 F C 1.410 177.188 175.800 -0.038 0.000 1.122 50 F CA -0.550 57.432 58.000 -0.030 0.000 1.080 50 F CB 0.720 39.703 39.000 -0.028 0.000 1.131 50 F HN 0.498 nan 8.300 nan 0.000 0.471 51 I N 0.822 121.443 120.570 0.085 0.000 2.163 51 I HA -0.163 4.008 4.170 0.000 0.000 0.243 51 I C 0.597 176.732 176.117 0.029 0.000 1.085 51 I CA 1.531 62.860 61.300 0.048 0.000 1.347 51 I CB -0.003 38.023 38.000 0.044 0.000 1.044 51 I HN 0.593 nan 8.210 nan 0.000 0.408 52 E N -0.775 119.438 120.200 0.021 0.000 2.431 52 E HA 0.325 4.675 4.350 0.000 0.000 0.287 52 E C -1.689 174.732 176.600 -0.299 0.000 1.032 52 E CA -0.381 55.913 56.400 -0.176 0.000 0.839 52 E CB 1.964 31.483 29.700 -0.301 0.000 1.218 52 E HN -0.218 nan 8.360 nan 0.000 0.424 53 V N 4.042 123.717 119.914 -0.398 0.000 2.483 53 V HA 0.494 4.614 4.120 0.000 0.000 0.295 53 V C -0.854 174.885 176.094 -0.592 0.000 1.035 53 V CA -0.308 61.762 62.300 -0.383 0.000 0.896 53 V CB 0.915 32.604 31.823 -0.223 0.000 0.986 53 V HN 0.573 nan 8.190 nan 0.000 0.447 54 Y N 1.706 121.770 120.300 -0.393 0.000 2.699 54 Y HA 0.904 5.454 4.550 0.001 0.000 0.326 54 Y C 0.740 176.438 175.900 -0.336 0.000 1.141 54 Y CA -0.560 57.280 58.100 -0.432 0.000 1.246 54 Y CB 2.056 40.140 38.460 -0.628 0.000 1.426 54 Y HN 0.735 nan 8.280 nan 0.000 0.559 55 G N -0.470 108.375 108.800 0.076 0.000 2.702 55 G HA2 0.364 4.324 3.960 0.000 0.000 0.296 55 G HA3 0.364 4.324 3.960 0.000 0.000 0.296 55 G C -1.726 173.294 174.900 0.200 0.000 1.463 55 G CA -0.861 44.378 45.100 0.232 0.000 0.890 55 G HN 0.470 nan 8.290 nan 0.000 0.534 56 S N -0.138 115.656 115.700 0.155 0.000 2.549 56 S HA 0.275 4.745 4.470 0.000 0.000 0.279 56 S C 1.517 176.178 174.600 0.102 0.000 1.321 56 S CA 0.381 58.640 58.200 0.098 0.000 1.054 56 S CB 0.680 63.900 63.200 0.034 0.000 0.899 56 S HN 0.677 nan 8.310 nan 0.000 0.497 57 D N 3.659 124.101 120.400 0.069 0.000 2.077 57 D HA -0.126 4.514 4.640 0.000 0.000 0.197 57 D C 1.192 177.520 176.300 0.047 0.000 0.983 57 D CA 1.502 55.535 54.000 0.055 0.000 0.841 57 D CB -1.315 39.505 40.800 0.033 0.000 0.992 57 D HN 0.533 nan 8.370 nan 0.000 0.450 58 S N -0.806 114.912 115.700 0.030 0.000 3.870 58 S HA 0.325 4.795 4.470 0.000 0.000 0.198 58 S C 0.127 174.741 174.600 0.023 0.000 1.336 58 S CA -0.345 57.868 58.200 0.023 0.000 1.049 58 S CB -1.072 62.136 63.200 0.014 0.000 1.412 58 S HN 0.394 nan 8.310 nan 0.000 0.448 59 S N 1.516 117.238 115.700 0.036 0.000 2.388 59 S HA 0.363 4.833 4.470 0.000 0.000 0.279 59 S C -3.092 171.539 174.600 0.051 0.000 0.987 59 S CA -0.976 57.242 58.200 0.029 0.000 0.993 59 S CB 0.340 63.549 63.200 0.015 0.000 1.207 59 S HN 0.288 nan 8.310 nan 0.000 0.425 60 P HA 0.047 nan 4.420 nan 0.000 0.263 60 P C -0.831 176.520 177.300 0.084 0.000 1.162 60 P CA 0.311 63.450 63.100 0.065 0.000 0.758 60 P CB 0.037 31.756 31.700 0.032 0.000 0.773 61 F N 5.041 124.977 119.950 -0.023 0.000 2.396 61 F HA 0.346 4.873 4.527 0.000 0.000 0.343 61 F C -1.420 174.360 175.800 -0.033 0.000 1.104 61 F CA -2.244 55.737 58.000 -0.032 0.000 1.161 61 F CB 0.756 39.732 39.000 -0.040 0.000 1.146 61 F HN 0.263 nan 8.300 nan 0.000 0.522 62 P HA 0.075 nan 4.420 nan 0.000 0.271 62 P C -0.887 176.393 177.300 -0.033 0.000 1.380 62 P CA -0.254 62.726 63.100 -0.200 0.000 0.992 62 P CB 0.109 31.617 31.700 -0.320 0.000 1.230 63 S N 1.690 117.424 115.700 0.057 0.000 2.537 63 S HA 0.123 4.593 4.470 0.000 0.000 0.286 63 S C 0.764 175.376 174.600 0.019 0.000 1.299 63 S CA 0.200 58.444 58.200 0.074 0.000 1.067 63 S CB 1.214 64.446 63.200 0.055 0.000 0.864 63 S HN 0.712 nan 8.310 nan 0.000 0.494 64 E N 1.451 121.663 120.200 0.020 0.000 3.458 64 E HA -0.208 4.143 4.350 0.000 0.000 0.130 64 E C 0.866 177.454 176.600 -0.019 0.000 0.641 64 E CA 0.578 56.972 56.400 -0.009 0.000 3.025 64 E CB -1.480 28.203 29.700 -0.028 0.000 1.223 64 E HN 0.568 nan 8.360 nan 0.000 0.766 65 L N 1.939 123.148 121.223 -0.024 0.000 2.127 65 L HA -0.124 4.216 4.340 0.000 0.000 0.211 65 L C 2.388 179.264 176.870 0.010 0.000 1.089 65 L CA 1.757 56.574 54.840 -0.038 0.000 0.757 65 L CB -0.228 41.788 42.059 -0.071 0.000 0.899 65 L HN 0.371 nan 8.230 nan 0.000 0.434 66 L N -0.727 120.534 121.223 0.063 0.000 2.072 66 L HA -0.222 4.119 4.340 0.000 0.000 0.205 66 L C 2.067 178.934 176.870 -0.005 0.000 1.079 66 L CA 1.369 56.230 54.840 0.035 0.000 0.752 66 L CB -0.634 41.448 42.059 0.039 0.000 0.906 66 L HN 0.215 nan 8.230 nan 0.000 0.436 67 D N 0.320 120.717 120.400 -0.005 0.000 2.097 67 D HA -0.157 4.483 4.640 0.000 0.000 0.195 67 D C 1.850 178.138 176.300 -0.020 0.000 0.989 67 D CA 1.201 55.193 54.000 -0.013 0.000 0.827 67 D CB -0.187 40.606 40.800 -0.011 0.000 0.966 67 D HN 0.118 nan 8.370 nan 0.000 0.456 68 L N -0.303 120.903 121.223 -0.029 0.000 2.627 68 L HA 0.073 4.414 4.340 0.000 0.000 0.233 68 L C 1.159 178.002 176.870 -0.045 0.000 1.144 68 L CA 0.553 55.372 54.840 -0.035 0.000 0.892 68 L CB 0.155 42.185 42.059 -0.048 0.000 1.039 68 L HN 0.160 nan 8.230 nan 0.000 0.442 69 C N -1.786 117.488 119.300 -0.045 0.000 3.392 69 C HA 0.377 4.837 4.460 0.000 0.000 0.301 69 C C 2.291 177.258 174.990 -0.038 0.000 1.354 69 C CA 0.078 59.065 59.018 -0.052 0.000 1.732 69 C CB -0.321 27.376 27.740 -0.071 0.000 2.269 69 C HN 0.614 nan 8.230 nan 0.000 0.673 70 G N 0.285 109.068 108.800 -0.030 0.000 2.608 70 G HA2 0.006 3.966 3.960 0.000 0.000 0.210 70 G HA3 0.006 3.966 3.960 0.000 0.000 0.210 70 G C 1.631 176.520 174.900 -0.017 0.000 1.139 70 G CA -0.012 45.072 45.100 -0.026 0.000 0.812 70 G HN 0.478 nan 8.290 nan 0.000 0.529 71 R N 0.109 120.601 120.500 -0.013 0.000 2.297 71 R HA 0.116 4.456 4.340 0.000 0.000 0.197 71 R C 1.114 177.413 176.300 -0.001 0.000 0.943 71 R CA 0.498 56.594 56.100 -0.007 0.000 1.038 71 R CB 0.291 30.588 30.300 -0.005 0.000 0.957 71 R HN 0.247 nan 8.270 nan 0.000 0.484 72 Q N -0.073 119.726 119.800 -0.002 0.000 2.139 72 Q HA 0.142 4.483 4.340 0.000 0.000 0.219 72 Q C -0.589 175.415 176.000 0.007 0.000 0.805 72 Q CA -0.269 55.539 55.803 0.009 0.000 1.024 72 Q CB 0.376 29.126 28.738 0.019 0.000 1.163 72 Q HN 0.072 nan 8.270 nan 0.000 0.485 73 N N 1.294 119.991 118.700 -0.004 0.000 2.667 73 N HA -0.181 4.559 4.740 0.000 0.000 0.263 73 N C -1.298 174.207 175.510 -0.008 0.000 1.038 73 N CA 0.568 53.613 53.050 -0.009 0.000 0.749 73 N CB -1.030 37.454 38.487 -0.005 0.000 0.892 73 N HN 0.376 nan 8.380 nan 0.000 0.546 74 I N 0.787 121.346 120.570 -0.019 0.000 2.382 74 I HA 0.366 4.537 4.170 0.000 0.000 0.286 74 I C -1.991 174.088 176.117 -0.064 0.000 1.002 74 I CA -1.962 59.323 61.300 -0.024 0.000 1.135 74 I CB 1.781 39.769 38.000 -0.021 0.000 1.288 74 I HN -0.047 nan 8.210 nan 0.000 0.448 75 P HA 0.169 nan 4.420 nan 0.000 0.274 75 P C -0.873 176.317 177.300 -0.182 0.000 1.231 75 P CA -0.240 62.790 63.100 -0.117 0.000 0.790 75 P CB 2.162 33.798 31.700 -0.107 0.000 0.951 76 V N 3.309 123.104 119.914 -0.198 0.000 2.686 76 V HA 0.605 4.725 4.120 0.000 0.000 0.306 76 V C -1.078 174.857 176.094 -0.265 0.000 1.065 76 V CA -0.725 61.422 62.300 -0.255 0.000 0.894 76 V CB 1.840 33.527 31.823 -0.226 0.000 1.004 76 V HN 0.525 nan 8.190 nan 0.000 0.424 77 R N 5.457 125.807 120.500 -0.250 0.000 2.673 77 R HA 0.627 4.967 4.340 0.000 0.000 0.281 77 R C -1.383 174.901 176.300 -0.027 0.000 0.991 77 R CA -0.815 55.214 56.100 -0.118 0.000 0.896 77 R CB 2.421 32.724 30.300 0.004 0.000 1.201 77 R HN 0.688 nan 8.270 nan 0.000 0.457 78 L N 3.943 125.136 121.223 -0.051 0.000 2.305 78 L HA 0.393 4.733 4.340 0.000 0.000 0.281 78 L C -0.000 176.910 176.870 0.067 0.000 1.085 78 L CA -0.533 54.309 54.840 0.004 0.000 0.813 78 L CB 0.610 42.643 42.059 -0.043 0.000 1.157 78 L HN 0.358 nan 8.230 nan 0.000 0.436 79 I N 1.540 122.167 120.570 0.096 0.000 2.676 79 I HA 0.269 4.439 4.170 0.000 0.000 0.309 79 I C -0.269 175.882 176.117 0.057 0.000 0.990 79 I CA -0.764 60.583 61.300 0.078 0.000 1.168 79 I CB 1.618 39.678 38.000 0.100 0.000 1.343 79 I HN 0.519 nan 8.210 nan 0.000 0.482 80 D N 1.705 122.128 120.400 0.038 0.000 2.255 80 D HA 0.144 4.784 4.640 0.000 0.000 0.249 80 D C 0.593 176.905 176.300 0.020 0.000 1.078 80 D CA -0.524 53.492 54.000 0.026 0.000 0.896 80 D CB 1.209 42.020 40.800 0.018 0.000 1.194 80 D HN 0.302 nan 8.370 nan 0.000 0.429 81 S N 0.366 116.074 115.700 0.013 0.000 2.500 81 S HA -0.154 4.317 4.470 0.000 0.000 0.239 81 S C 1.753 176.353 174.600 -0.001 0.000 0.989 81 S CA 1.064 59.264 58.200 0.000 0.000 0.951 81 S CB -0.283 62.917 63.200 0.000 0.000 0.759 81 S HN 0.672 nan 8.310 nan 0.000 0.523 82 S N 0.470 116.173 115.700 0.006 0.000 2.446 82 S HA 0.117 4.588 4.470 0.000 0.000 0.225 82 S C 1.440 176.047 174.600 0.012 0.000 1.016 82 S CA 0.368 58.573 58.200 0.008 0.000 0.943 82 S CB -0.198 63.007 63.200 0.009 0.000 0.786 82 S HN 0.348 nan 8.310 nan 0.000 0.508 83 I N 1.015 121.593 120.570 0.013 0.000 3.339 83 I HA 0.186 4.356 4.170 0.000 0.000 0.285 83 I C 2.198 178.329 176.117 0.023 0.000 1.201 83 I CA 0.127 61.438 61.300 0.019 0.000 1.434 83 I CB -0.279 37.732 38.000 0.017 0.000 1.152 83 I HN 0.081 nan 8.210 nan 0.000 0.443 84 V N 1.093 121.009 119.914 0.003 0.000 2.392 84 V HA -0.293 3.827 4.120 0.000 0.000 0.249 84 V C 1.565 177.585 176.094 -0.122 0.000 1.059 84 V CA 2.212 64.469 62.300 -0.071 0.000 1.051 84 V CB -0.956 30.819 31.823 -0.079 0.000 0.658 84 V HN 0.524 nan 8.190 nan 0.000 0.455 85 N N -0.703 117.980 118.700 -0.028 0.000 2.299 85 N HA -0.047 4.693 4.740 0.000 0.000 0.187 85 N C 1.627 177.184 175.510 0.078 0.000 1.099 85 N CA 0.041 53.115 53.050 0.039 0.000 0.867 85 N CB 0.110 38.607 38.487 0.016 0.000 0.974 85 N HN 0.404 nan 8.380 nan 0.000 0.477 86 Q N 0.731 120.567 119.800 0.059 0.000 2.437 86 Q HA 0.034 4.374 4.340 0.000 0.000 0.210 86 Q C 0.748 176.786 176.000 0.062 0.000 0.972 86 Q CA 1.123 56.954 55.803 0.048 0.000 0.903 86 Q CB 0.274 29.030 28.738 0.030 0.000 0.967 86 Q HN 0.208 nan 8.270 nan 0.000 0.486 87 L N -0.614 120.690 121.223 0.135 0.000 3.184 87 L HA 0.399 4.740 4.340 0.000 0.000 0.283 87 L C -0.651 176.273 176.870 0.089 0.000 1.218 87 L CA 0.224 55.130 54.840 0.109 0.000 1.028 87 L CB -0.176 41.951 42.059 0.114 0.000 1.400 87 L HN 0.101 nan 8.230 nan 0.000 0.591 88 F N 0.867 120.760 119.950 -0.095 0.000 2.691 88 F HA 0.641 5.168 4.527 0.000 0.000 0.334 88 F C -0.084 175.680 175.800 -0.061 0.000 1.107 88 F CA -0.838 57.105 58.000 -0.096 0.000 0.991 88 F CB 1.802 40.735 39.000 -0.111 0.000 1.400 88 F HN -0.200 nan 8.300 nan 0.000 0.503 89 K N 0.853 121.331 120.400 0.131 0.000 2.575 89 K HA 0.630 4.951 4.320 0.000 0.000 0.271 89 K C -1.019 175.617 176.600 0.061 0.000 1.013 89 K CA -0.142 56.183 56.287 0.064 0.000 0.939 89 K CB 1.130 33.633 32.500 0.005 0.000 1.328 89 K HN 0.850 nan 8.250 nan 0.000 0.450 90 G N 2.760 111.598 108.800 0.063 0.000 2.483 90 G HA2 0.129 4.090 3.960 0.000 0.000 0.090 90 G HA3 0.129 4.090 3.960 0.000 0.000 0.090 90 G C -1.426 173.498 174.900 0.039 0.000 0.984 90 G CA 0.430 45.560 45.100 0.050 0.000 1.325 90 G HN 0.967 nan 8.290 nan 0.000 0.561 91 E N 0.389 120.614 120.200 0.041 0.000 1.757 91 E HA -0.155 4.195 4.350 0.000 0.000 0.182 91 E C 0.712 177.383 176.600 0.118 0.000 1.337 91 E CA 1.667 58.102 56.400 0.059 0.000 0.563 91 E CB -0.887 28.842 29.700 0.048 0.000 1.024 91 E HN 1.421 nan 8.360 nan 0.000 0.278 92 R N 2.051 122.648 120.500 0.162 0.000 1.656 92 R HA -0.357 3.984 4.340 0.000 0.000 0.093 92 R C 0.571 176.864 176.300 -0.011 0.000 0.929 92 R CA 2.724 58.863 56.100 0.066 0.000 1.941 92 R CB -1.600 28.725 30.300 0.042 0.000 0.482 92 R HN 0.845 nan 8.270 nan 0.000 0.706 93 K N -0.453 119.951 120.400 0.007 0.000 2.699 93 K HA 0.663 4.984 4.320 0.000 0.000 0.210 93 K C 1.101 177.698 176.600 -0.006 0.000 1.076 93 K CA 0.529 56.804 56.287 -0.020 0.000 1.109 93 K CB 0.841 33.337 32.500 -0.007 0.000 0.862 93 K HN 0.312 nan 8.250 nan 0.000 0.470 94 A N 1.696 124.527 122.820 0.017 0.000 1.986 94 A HA -0.247 4.074 4.320 0.000 0.000 0.220 94 A C 1.242 178.848 177.584 0.036 0.000 1.171 94 A CA 1.904 53.985 52.037 0.074 0.000 0.640 94 A CB -0.464 18.683 19.000 0.246 0.000 0.811 94 A HN 0.526 nan 8.150 nan 0.000 0.451 95 K N -3.097 117.277 120.400 -0.043 0.000 11.046 95 K HA -0.175 4.145 4.320 0.000 0.000 0.528 95 K C 0.295 176.957 176.600 0.104 0.000 0.384 95 K CA 2.487 58.770 56.287 -0.007 0.000 1.939 95 K CB -1.996 30.481 32.500 -0.038 0.000 0.775 95 K HN 0.518 nan 8.250 nan 0.000 1.232 96 T N 1.336 115.931 114.554 0.069 0.000 2.756 96 T HA 0.614 4.964 4.350 0.000 0.000 0.290 96 T C -0.159 174.661 174.700 0.200 0.000 0.985 96 T CA -0.190 61.915 62.100 0.008 0.000 0.955 96 T CB 0.165 68.916 68.868 -0.194 0.000 0.930 96 T HN 0.290 nan 8.240 nan 0.000 0.451 97 F N -0.122 119.874 119.950 0.075 0.000 2.824 97 F HA 0.989 5.516 4.527 0.001 0.000 0.330 97 F C -0.070 175.854 175.800 0.207 0.000 1.175 97 F CA -1.650 56.447 58.000 0.162 0.000 0.974 97 F CB 1.126 40.280 39.000 0.256 0.000 1.430 97 F HN 0.792 nan 8.300 nan 0.000 0.507 98 G N 0.580 109.629 108.800 0.416 0.000 2.443 98 G HA2 0.433 4.393 3.960 0.000 0.000 0.303 98 G HA3 0.433 4.393 3.960 0.000 0.000 0.303 98 G C -1.688 173.514 174.900 0.504 0.000 1.613 98 G CA -1.003 44.301 45.100 0.341 0.000 0.879 98 G HN 0.865 nan 8.290 nan 0.000 0.632 99 I N 0.972 121.779 120.570 0.396 0.000 2.634 99 I HA 0.475 4.645 4.170 0.000 0.000 0.284 99 I C 0.904 177.058 176.117 0.062 0.000 1.124 99 I CA 0.093 61.535 61.300 0.236 0.000 1.417 99 I CB 1.260 39.377 38.000 0.195 0.000 1.396 99 I HN 0.765 nan 8.210 nan 0.000 0.571 100 A N 6.250 128.938 122.820 -0.220 0.000 2.527 100 A HA 0.744 5.064 4.320 0.000 0.000 0.293 100 A C -0.753 176.591 177.584 -0.400 0.000 1.117 100 A CA -0.907 50.746 52.037 -0.639 0.000 0.723 100 A CB 1.516 19.697 19.000 -1.365 0.000 1.313 100 A HN 0.705 nan 8.150 nan 0.000 0.411 101 R N 0.609 120.862 120.500 -0.412 0.000 2.255 101 R HA 0.455 4.795 4.340 0.000 0.000 0.326 101 R C -1.014 175.055 176.300 -0.384 0.000 0.986 101 R CA -0.653 55.270 56.100 -0.295 0.000 0.847 101 R CB 1.599 31.781 30.300 -0.197 0.000 1.111 101 R HN 0.433 nan 8.270 nan 0.000 0.452 102 V N 6.258 125.950 119.914 -0.371 0.000 2.475 102 V HA 0.003 4.123 4.120 0.000 0.000 0.292 102 V C -1.594 174.312 176.094 -0.312 0.000 1.003 102 V CA -0.715 61.302 62.300 -0.473 0.000 1.120 102 V CB 0.095 31.751 31.823 -0.278 0.000 0.937 102 V HN 0.631 nan 8.190 nan 0.000 0.476 103 P HA 0.238 nan 4.420 nan 0.000 0.272 103 P C -0.237 177.017 177.300 -0.077 0.000 1.240 103 P CA -0.693 62.313 63.100 -0.156 0.000 0.791 103 P CB 0.421 32.055 31.700 -0.110 0.000 0.978 104 R N 0.798 121.271 120.500 -0.045 0.000 2.811 104 R HA 0.231 4.571 4.340 0.000 0.000 0.265 104 R C -2.074 174.223 176.300 -0.007 0.000 1.026 104 R CA -1.082 55.003 56.100 -0.025 0.000 1.142 104 R CB -1.717 28.570 30.300 -0.022 0.000 1.027 104 R HN 0.292 nan 8.270 nan 0.000 0.465 105 P HA -0.008 nan 4.420 nan 0.000 0.265 105 P C -0.695 176.584 177.300 -0.035 0.000 1.187 105 P CA 0.215 63.307 63.100 -0.013 0.000 0.766 105 P CB 0.560 32.241 31.700 -0.032 0.000 0.820 106 A N 4.168 126.962 122.820 -0.045 0.000 2.425 106 A HA 0.287 4.607 4.320 0.000 0.000 0.242 106 A C 0.387 177.878 177.584 -0.155 0.000 1.077 106 A CA 0.063 52.056 52.037 -0.075 0.000 0.781 106 A CB 0.108 19.065 19.000 -0.071 0.000 1.020 106 A HN 0.507 nan 8.150 nan 0.000 0.494 107 R N 0.400 120.810 120.500 -0.150 0.000 2.854 107 R HA 0.436 4.776 4.340 0.000 0.000 0.271 107 R C -0.288 175.866 176.300 -0.242 0.000 0.996 107 R CA -0.781 55.194 56.100 -0.209 0.000 0.961 107 R CB 0.735 30.983 30.300 -0.087 0.000 1.182 107 R HN 0.640 nan 8.270 nan 0.000 0.479 108 F N 0.854 120.636 119.950 -0.279 0.000 2.192 108 F HA -0.127 4.401 4.527 0.000 0.000 0.301 108 F C 2.303 177.923 175.800 -0.300 0.000 1.079 108 F CA 2.017 59.652 58.000 -0.609 0.000 1.303 108 F CB -0.555 37.824 39.000 -1.035 0.000 1.024 108 F HN 0.859 nan 8.300 nan 0.000 0.494 109 G N -0.375 108.473 108.800 0.080 0.000 2.422 109 G HA2 -0.239 3.722 3.960 0.000 0.000 0.218 109 G HA3 -0.239 3.722 3.960 0.000 0.000 0.218 109 G C 1.381 176.345 174.900 0.106 0.000 1.146 109 G CA 1.058 46.237 45.100 0.132 0.000 0.769 109 G HN 0.237 nan 8.290 nan 0.000 0.547 110 D N 0.929 121.360 120.400 0.051 0.000 2.116 110 D HA -0.133 4.508 4.640 0.000 0.000 0.193 110 D C 2.509 178.857 176.300 0.080 0.000 0.998 110 D CA 0.809 54.838 54.000 0.049 0.000 0.836 110 D CB -0.310 40.499 40.800 0.015 0.000 0.951 110 D HN 0.419 nan 8.370 nan 0.000 0.449 111 I N 0.929 121.556 120.570 0.096 0.000 2.252 111 I HA -0.185 3.985 4.170 0.000 0.000 0.245 111 I C 2.387 178.636 176.117 0.220 0.000 1.102 111 I CA 0.981 62.373 61.300 0.153 0.000 1.385 111 I CB -0.342 37.773 38.000 0.192 0.000 1.064 111 I HN -0.081 nan 8.210 nan 0.000 0.414 112 A N 0.782 123.790 122.820 0.314 0.000 2.125 112 A HA -0.163 4.157 4.320 0.000 0.000 0.219 112 A C 2.428 180.112 177.584 0.167 0.000 1.156 112 A CA 1.957 54.182 52.037 0.312 0.000 0.671 112 A CB -0.557 18.701 19.000 0.430 0.000 0.794 112 A HN 0.563 nan 8.150 nan 0.000 0.459 113 S N -0.926 114.854 115.700 0.134 0.000 2.441 113 S HA 0.165 4.635 4.470 0.000 0.000 0.224 113 S C 1.134 175.779 174.600 0.076 0.000 1.043 113 S CA -0.326 57.928 58.200 0.091 0.000 0.948 113 S CB -0.097 63.150 63.200 0.078 0.000 0.810 113 S HN 0.520 nan 8.310 nan 0.000 0.504 114 R N 1.187 121.735 120.500 0.081 0.000 2.726 114 R HA 0.461 4.801 4.340 0.000 0.000 0.272 114 R C 0.074 176.413 176.300 0.065 0.000 1.097 114 R CA -0.129 56.011 56.100 0.067 0.000 1.198 114 R CB 0.428 30.767 30.300 0.065 0.000 1.114 114 R HN 0.326 nan 8.270 nan 0.000 0.550 115 R N -0.410 120.121 120.500 0.050 0.000 2.828 115 R HA 0.612 4.953 4.340 0.000 0.000 0.264 115 R C -0.425 175.899 176.300 0.040 0.000 1.022 115 R CA -0.434 55.692 56.100 0.043 0.000 1.021 115 R CB 1.938 32.257 30.300 0.032 0.000 1.163 115 R HN 0.841 nan 8.270 nan 0.000 0.494 116 G N 1.239 110.061 108.800 0.036 0.000 2.587 116 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 116 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 116 G C -1.306 173.620 174.900 0.043 0.000 1.236 116 G CA -1.052 44.068 45.100 0.033 0.000 0.820 116 G HN 0.537 nan 8.290 nan 0.000 0.645 117 D N -0.730 119.694 120.400 0.040 0.000 2.419 117 D HA 0.328 4.968 4.640 0.000 0.000 0.236 117 D C 0.865 177.209 176.300 0.073 0.000 1.165 117 D CA 0.355 54.385 54.000 0.050 0.000 0.882 117 D CB 1.350 42.179 40.800 0.048 0.000 1.201 117 D HN 0.472 nan 8.370 nan 0.000 0.443 118 V N 1.730 121.698 119.914 0.090 0.000 2.472 118 V HA 0.256 4.376 4.120 0.000 0.000 0.290 118 V C 0.426 176.598 176.094 0.130 0.000 1.037 118 V CA -0.860 61.514 62.300 0.123 0.000 0.908 118 V CB 1.916 33.843 31.823 0.173 0.000 0.985 118 V HN 0.217 nan 8.190 nan 0.000 0.454 119 V N 5.150 125.144 119.914 0.133 0.000 2.427 119 V HA 0.476 4.597 4.120 0.000 0.000 0.286 119 V C -0.211 175.975 176.094 0.153 0.000 1.034 119 V CA -0.397 62.002 62.300 0.165 0.000 0.893 119 V CB 1.807 33.700 31.823 0.117 0.000 0.982 119 V HN 0.631 nan 8.190 nan 0.000 0.452 120 V N 6.663 126.679 119.914 0.170 0.000 2.443 120 V HA 0.477 4.597 4.120 0.000 0.000 0.293 120 V C -0.334 175.818 176.094 0.096 0.000 1.021 120 V CA -0.472 61.892 62.300 0.107 0.000 0.848 120 V CB 1.664 33.514 31.823 0.044 0.000 0.998 120 V HN 0.627 nan 8.190 nan 0.000 0.424 121 L N 3.822 125.089 121.223 0.073 0.000 2.309 121 L HA 0.652 4.992 4.340 0.000 0.000 0.282 121 L C -0.678 176.204 176.870 0.020 0.000 1.036 121 L CA -0.392 54.483 54.840 0.058 0.000 0.806 121 L CB 1.785 43.866 42.059 0.037 0.000 1.220 121 L HN 0.567 nan 8.230 nan 0.000 0.429 122 D N 1.857 122.255 120.400 -0.003 0.000 2.462 122 D HA 0.480 5.120 4.640 0.000 0.000 0.245 122 D C 0.741 177.069 176.300 0.047 0.000 1.122 122 D CA 0.418 54.428 54.000 0.018 0.000 0.864 122 D CB 1.455 42.215 40.800 -0.066 0.000 1.098 122 D HN 0.718 nan 8.370 nan 0.000 0.541 123 G N 2.496 111.332 108.800 0.060 0.000 2.176 123 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 123 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 123 G C 0.318 175.237 174.900 0.032 0.000 0.979 123 G CA 0.151 45.280 45.100 0.049 0.000 0.641 123 G HN 0.609 nan 8.290 nan 0.000 0.530 124 V N 1.139 121.069 119.914 0.026 0.000 2.425 124 V HA 0.252 4.372 4.120 0.000 0.000 0.276 124 V C 1.352 177.450 176.094 0.006 0.000 1.017 124 V CA 1.453 63.760 62.300 0.012 0.000 1.062 124 V CB 0.970 32.794 31.823 0.003 0.000 0.997 124 V HN 0.490 nan 8.190 nan 0.000 0.476 125 K N 3.911 124.313 120.400 0.004 0.000 2.367 125 K HA 0.365 4.685 4.320 0.000 0.000 0.198 125 K C 0.492 177.088 176.600 -0.007 0.000 1.132 125 K CA 0.010 56.298 56.287 0.001 0.000 0.941 125 K CB 0.410 32.913 32.500 0.005 0.000 1.052 125 K HN 0.499 nan 8.250 nan 0.000 0.507 126 I N 3.735 124.300 120.570 -0.008 0.000 2.769 126 I HA -0.138 4.032 4.170 0.000 0.000 0.285 126 I C 1.731 177.837 176.117 -0.019 0.000 1.173 126 I CA -0.234 61.058 61.300 -0.013 0.000 1.389 126 I CB 0.665 38.657 38.000 -0.013 0.000 1.404 126 I HN 0.006 nan 8.210 nan 0.000 0.544 127 V N 3.947 123.849 119.914 -0.021 0.000 2.594 127 V HA -0.133 3.987 4.120 0.000 0.000 0.253 127 V C 2.204 178.281 176.094 -0.029 0.000 1.069 127 V CA 1.790 64.074 62.300 -0.027 0.000 1.082 127 V CB -1.402 30.405 31.823 -0.027 0.000 0.680 127 V HN 0.915 nan 8.190 nan 0.000 0.469 128 G N 0.889 109.674 108.800 -0.025 0.000 2.476 128 G HA2 -0.320 3.641 3.960 0.000 0.000 0.218 128 G HA3 -0.320 3.641 3.960 0.000 0.000 0.218 128 G C 1.366 176.248 174.900 -0.030 0.000 1.164 128 G CA 1.387 46.472 45.100 -0.025 0.000 0.768 128 G HN 0.665 nan 8.290 nan 0.000 0.560 129 N N 0.144 118.824 118.700 -0.034 0.000 2.109 129 N HA 0.010 4.750 4.740 0.000 0.000 0.188 129 N C 2.231 177.708 175.510 -0.055 0.000 1.034 129 N CA 0.794 53.816 53.050 -0.046 0.000 0.846 129 N CB -0.149 38.310 38.487 -0.046 0.000 1.010 129 N HN 0.267 nan 8.380 nan 0.000 0.425 130 I N 1.147 121.689 120.570 -0.048 0.000 2.151 130 I HA -0.253 3.918 4.170 0.000 0.000 0.243 130 I C 2.577 178.663 176.117 -0.052 0.000 1.080 130 I CA 1.388 62.657 61.300 -0.051 0.000 1.339 130 I CB -0.841 37.133 38.000 -0.042 0.000 1.039 130 I HN 0.269 nan 8.210 nan 0.000 0.409 131 G N 0.466 109.240 108.800 -0.043 0.000 2.459 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 131 G C 1.861 176.747 174.900 -0.023 0.000 1.183 131 G CA 0.896 45.975 45.100 -0.034 0.000 0.776 131 G HN 0.510 nan 8.290 nan 0.000 0.552 132 A N 0.543 123.346 122.820 -0.030 0.000 1.933 132 A HA 0.072 4.392 4.320 0.000 0.000 0.218 132 A C 2.393 179.943 177.584 -0.056 0.000 1.175 132 A CA 1.207 53.225 52.037 -0.032 0.000 0.628 132 A CB -0.341 18.636 19.000 -0.038 0.000 0.814 132 A HN 0.394 nan 8.150 nan 0.000 0.444 133 I N -0.505 120.019 120.570 -0.076 0.000 2.361 133 I HA -0.203 3.968 4.170 0.000 0.000 0.251 133 I C 2.263 178.329 176.117 -0.086 0.000 1.133 133 I CA 0.824 62.060 61.300 -0.106 0.000 1.413 133 I CB -0.186 37.737 38.000 -0.128 0.000 1.073 133 I HN 0.164 nan 8.210 nan 0.000 0.424 134 V N 0.740 120.617 119.914 -0.062 0.000 2.270 134 V HA -0.268 3.852 4.120 0.000 0.000 0.245 134 V C 2.542 178.597 176.094 -0.065 0.000 1.043 134 V CA 1.803 64.072 62.300 -0.052 0.000 1.014 134 V CB -0.705 31.098 31.823 -0.033 0.000 0.645 134 V HN 0.361 nan 8.190 nan 0.000 0.447 135 R N -0.195 120.278 120.500 -0.046 0.000 2.096 135 R HA -0.186 4.154 4.340 0.000 0.000 0.240 135 R C 2.394 178.609 176.300 -0.141 0.000 1.139 135 R CA 2.153 58.190 56.100 -0.105 0.000 0.952 135 R CB -0.865 29.420 30.300 -0.024 0.000 0.854 135 R HN 0.530 nan 8.270 nan 0.000 0.436 136 T N 0.418 114.913 114.554 -0.099 0.000 2.708 136 T HA -0.117 4.233 4.350 0.000 0.000 0.266 136 T C 2.038 176.684 174.700 -0.090 0.000 1.037 136 T CA 1.696 63.741 62.100 -0.092 0.000 1.146 136 T CB -0.179 68.635 68.868 -0.089 0.000 0.865 136 T HN 0.231 nan 8.240 nan 0.000 0.435 137 S N 1.432 117.079 115.700 -0.087 0.000 2.359 137 S HA -0.066 4.404 4.470 0.000 0.000 0.224 137 S C 1.970 176.521 174.600 -0.083 0.000 1.035 137 S CA 0.938 59.098 58.200 -0.067 0.000 1.018 137 S CB -0.571 62.597 63.200 -0.052 0.000 0.876 137 S HN 0.316 nan 8.310 nan 0.000 0.448 138 L N 1.998 123.145 121.223 -0.126 0.000 1.989 138 L HA -0.061 4.279 4.340 0.000 0.000 0.211 138 L C 2.367 179.115 176.870 -0.203 0.000 1.071 138 L CA 2.132 56.861 54.840 -0.185 0.000 0.749 138 L CB -0.998 40.889 42.059 -0.287 0.000 0.890 138 L HN 0.246 nan 8.230 nan 0.000 0.431 139 A N -0.819 121.874 122.820 -0.211 0.000 1.972 139 A HA -0.080 4.241 4.320 0.000 0.000 0.219 139 A C 2.040 179.570 177.584 -0.091 0.000 1.169 139 A CA 1.759 53.694 52.037 -0.170 0.000 0.635 139 A CB -0.786 18.122 19.000 -0.153 0.000 0.810 139 A HN 0.511 nan 8.150 nan 0.000 0.446 140 L N -0.934 120.249 121.223 -0.068 0.000 2.700 140 L HA 0.281 4.621 4.340 0.000 0.000 0.234 140 L C 1.143 178.000 176.870 -0.023 0.000 1.156 140 L CA 0.275 55.098 54.840 -0.028 0.000 0.946 140 L CB -0.270 41.786 42.059 -0.006 0.000 1.216 140 L HN 0.522 nan 8.230 nan 0.000 0.493 141 G N 1.377 110.154 108.800 -0.038 0.000 2.368 141 G HA2 -0.168 3.792 3.960 0.000 0.000 0.290 141 G HA3 -0.168 3.792 3.960 0.000 0.000 0.290 141 G C 0.108 175.005 174.900 -0.006 0.000 1.098 141 G CA 0.136 45.223 45.100 -0.023 0.000 1.073 141 G HN 0.478 nan 8.290 nan 0.000 0.511 142 A N 0.221 123.036 122.820 -0.009 0.000 2.301 142 A HA 0.858 5.178 4.320 0.000 0.000 0.312 142 A C 1.575 179.172 177.584 0.022 0.000 1.182 142 A CA 0.792 52.837 52.037 0.014 0.000 0.826 142 A CB 0.828 19.836 19.000 0.014 0.000 1.134 142 A HN 1.753 nan 8.150 nan 0.000 0.501 143 S N 2.050 117.777 115.700 0.044 0.000 2.382 143 S HA 0.317 4.787 4.470 0.000 0.000 0.228 143 S C 0.959 175.594 174.600 0.059 0.000 1.027 143 S CA 0.923 59.157 58.200 0.057 0.000 0.991 143 S CB -0.355 62.894 63.200 0.081 0.000 0.823 143 S HN 2.193 nan 8.310 nan 0.000 0.469 144 G N -0.325 108.513 108.800 0.065 0.000 2.356 144 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 144 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 144 G C -1.882 173.055 174.900 0.061 0.000 1.423 144 G CA -1.024 44.109 45.100 0.054 0.000 0.806 144 G HN 0.274 nan 8.290 nan 0.000 0.527 145 I N 0.375 120.967 120.570 0.037 0.000 2.509 145 I HA 0.471 4.642 4.170 0.000 0.000 0.293 145 I C -0.473 175.666 176.117 0.036 0.000 1.020 145 I CA -0.853 60.471 61.300 0.040 0.000 1.088 145 I CB 2.223 40.227 38.000 0.006 0.000 1.267 145 I HN 0.237 nan 8.210 nan 0.000 0.430 146 I N 6.790 127.407 120.570 0.078 0.000 2.328 146 I HA 0.297 4.467 4.170 0.000 0.000 0.287 146 I C -0.462 175.697 176.117 0.070 0.000 1.012 146 I CA -0.457 60.894 61.300 0.085 0.000 1.195 146 I CB 1.069 39.199 38.000 0.217 0.000 1.350 146 I HN 0.304 nan 8.210 nan 0.000 0.464 147 L N 7.529 128.769 121.223 0.028 0.000 2.302 147 L HA 0.355 4.695 4.340 0.000 0.000 0.285 147 L C -0.326 176.575 176.870 0.052 0.000 1.090 147 L CA -0.551 54.305 54.840 0.028 0.000 0.866 147 L CB 0.727 42.785 42.059 -0.003 0.000 1.244 147 L HN 0.323 nan 8.230 nan 0.000 0.435 148 V N 2.685 122.653 119.914 0.089 0.000 2.432 148 V HA 0.099 4.220 4.120 0.000 0.000 0.275 148 V C 0.308 176.459 176.094 0.095 0.000 1.043 148 V CA -0.221 62.153 62.300 0.124 0.000 0.925 148 V CB 1.224 33.179 31.823 0.220 0.000 0.985 148 V HN 0.851 nan 8.190 nan 0.000 0.466 149 D N 4.112 124.559 120.400 0.078 0.000 2.812 149 D HA -0.181 4.460 4.640 0.000 0.000 0.237 149 D C 1.027 177.352 176.300 0.043 0.000 1.162 149 D CA 1.058 55.094 54.000 0.060 0.000 0.740 149 D CB -0.610 40.235 40.800 0.075 0.000 1.000 149 D HN 0.819 nan 8.370 nan 0.000 0.416 150 S N 0.063 115.780 115.700 0.029 0.000 2.559 150 S HA 0.173 4.644 4.470 0.000 0.000 0.226 150 S C 0.715 175.320 174.600 0.008 0.000 1.000 150 S CA 0.280 58.489 58.200 0.016 0.000 0.948 150 S CB 0.541 63.745 63.200 0.007 0.000 0.870 150 S HN 0.212 nan 8.310 nan 0.000 0.497 151 D N 0.820 121.226 120.400 0.011 0.000 3.012 151 D HA -0.109 4.532 4.640 0.000 0.000 0.222 151 D C -0.732 175.568 176.300 0.000 0.000 1.167 151 D CA 0.671 54.675 54.000 0.006 0.000 0.854 151 D CB -1.368 39.435 40.800 0.006 0.000 1.107 151 D HN 0.406 nan 8.370 nan 0.000 0.421 152 I N 1.409 121.977 120.570 -0.003 0.000 2.304 152 I HA 0.092 4.263 4.170 0.000 0.000 0.291 152 I C 2.130 178.242 176.117 -0.008 0.000 1.018 152 I CA 0.212 61.507 61.300 -0.009 0.000 1.260 152 I CB 1.080 39.070 38.000 -0.017 0.000 1.390 152 I HN -0.024 nan 8.210 nan 0.000 0.475 153 T N 1.396 115.946 114.554 -0.005 0.000 3.023 153 T HA 0.025 4.375 4.350 0.000 0.000 0.266 153 T C 0.773 175.472 174.700 -0.003 0.000 1.093 153 T CA 0.194 62.292 62.100 -0.003 0.000 1.129 153 T CB 0.221 69.088 68.868 -0.001 0.000 0.899 153 T HN 0.482 nan 8.240 nan 0.000 0.491 154 S N -1.202 114.497 115.700 -0.001 0.000 2.563 154 S HA 0.451 4.921 4.470 0.000 0.000 0.279 154 S C 0.192 174.798 174.600 0.009 0.000 1.155 154 S CA -0.790 57.415 58.200 0.008 0.000 0.928 154 S CB 0.850 64.062 63.200 0.020 0.000 1.107 154 S HN 0.037 nan 8.310 nan 0.000 0.462 155 I N 3.996 124.575 120.570 0.014 0.000 2.315 155 I HA -0.097 4.073 4.170 0.000 0.000 0.251 155 I C 2.615 178.736 176.117 0.006 0.000 1.125 155 I CA 2.055 63.345 61.300 -0.017 0.000 1.392 155 I CB -0.578 37.418 38.000 -0.007 0.000 1.065 155 I HN 0.831 nan 8.210 nan 0.000 0.424 156 A N -0.659 122.240 122.820 0.132 0.000 1.972 156 A HA -0.211 4.109 4.320 0.000 0.000 0.219 156 A C 1.259 178.901 177.584 0.098 0.000 1.169 156 A CA 0.798 52.965 52.037 0.216 0.000 0.635 156 A CB -0.714 18.386 19.000 0.166 0.000 0.810 156 A HN 0.432 nan 8.150 nan 0.000 0.446 157 D N 0.264 120.687 120.400 0.038 0.000 3.264 157 D HA -0.139 4.502 4.640 0.000 0.000 0.213 157 D C 1.390 177.692 176.300 0.003 0.000 1.112 157 D CA 0.740 54.746 54.000 0.011 0.000 0.777 157 D CB 0.307 41.103 40.800 -0.007 0.000 1.156 157 D HN 0.580 nan 8.370 nan 0.000 0.556 158 R N 3.727 124.231 120.500 0.007 0.000 2.200 158 R HA -0.126 4.215 4.340 0.000 0.000 0.234 158 R C 1.785 178.074 176.300 -0.019 0.000 1.127 158 R CA 1.165 57.265 56.100 0.000 0.000 0.989 158 R CB -0.134 30.163 30.300 -0.006 0.000 0.869 158 R HN 0.355 nan 8.270 nan 0.000 0.459 159 R N -0.084 120.402 120.500 -0.023 0.000 2.173 159 R HA 0.072 4.412 4.340 0.000 0.000 0.208 159 R C 1.807 178.084 176.300 -0.039 0.000 1.035 159 R CA 0.494 56.576 56.100 -0.030 0.000 1.004 159 R CB -0.180 30.105 30.300 -0.025 0.000 0.917 159 R HN 0.162 nan 8.270 nan 0.000 0.462 160 L N 1.344 122.539 121.223 -0.047 0.000 2.179 160 L HA -0.048 4.292 4.340 0.000 0.000 0.208 160 L C 1.892 178.704 176.870 -0.097 0.000 1.096 160 L CA 1.606 56.404 54.840 -0.070 0.000 0.779 160 L CB -0.177 41.834 42.059 -0.080 0.000 0.922 160 L HN 0.069 nan 8.230 nan 0.000 0.443 161 Q N -0.761 118.983 119.800 -0.093 0.000 2.016 161 Q HA -0.217 4.124 4.340 0.000 0.000 0.200 161 Q C 2.359 178.319 176.000 -0.068 0.000 0.978 161 Q CA 1.776 57.519 55.803 -0.101 0.000 0.833 161 Q CB -0.275 28.444 28.738 -0.030 0.000 0.895 161 Q HN 0.404 nan 8.270 nan 0.000 0.427 162 R N 0.260 120.731 120.500 -0.047 0.000 2.096 162 R HA -0.106 4.235 4.340 0.000 0.000 0.235 162 R C 2.045 178.322 176.300 -0.038 0.000 1.127 162 R CA 1.184 57.259 56.100 -0.042 0.000 0.968 162 R CB -0.168 30.108 30.300 -0.040 0.000 0.861 162 R HN 0.251 nan 8.270 nan 0.000 0.440 163 A N -0.779 122.018 122.820 -0.039 0.000 2.066 163 A HA -0.006 4.315 4.320 0.000 0.000 0.218 163 A C 1.687 179.259 177.584 -0.020 0.000 1.157 163 A CA 1.222 53.242 52.037 -0.029 0.000 0.670 163 A CB 0.131 19.111 19.000 -0.032 0.000 0.804 163 A HN 0.283 nan 8.150 nan 0.000 0.453 164 S N -1.129 114.551 115.700 -0.032 0.000 2.557 164 S HA 0.190 4.661 4.470 0.000 0.000 0.223 164 S C 0.818 175.421 174.600 0.006 0.000 0.969 164 S CA -0.244 57.956 58.200 0.000 0.000 0.927 164 S CB 0.091 63.266 63.200 -0.042 0.000 0.806 164 S HN 0.506 nan 8.310 nan 0.000 0.489 165 R N -0.241 120.229 120.500 -0.050 0.000 3.977 165 R HA -0.213 4.127 4.340 0.000 0.000 0.428 165 R C 1.035 177.179 176.300 -0.260 0.000 1.079 165 R CA 1.067 57.087 56.100 -0.132 0.000 1.269 165 R CB -2.059 28.170 30.300 -0.119 0.000 1.856 165 R HN 0.740 nan 8.270 nan 0.000 0.551 166 G N -1.341 107.339 108.800 -0.201 0.000 2.168 166 G HA2 -0.294 3.666 3.960 0.000 0.000 0.197 166 G HA3 -0.294 3.666 3.960 0.000 0.000 0.197 166 G C 0.164 174.987 174.900 -0.129 0.000 0.997 166 G CA 0.189 45.203 45.100 -0.144 0.000 0.658 166 G HN 0.272 nan 8.290 nan 0.000 0.513 167 Y N -0.014 120.290 120.300 0.007 0.000 2.490 167 Y HA 0.356 4.907 4.550 0.000 0.000 0.281 167 Y C 2.386 178.239 175.900 -0.080 0.000 1.174 167 Y CA 0.447 58.551 58.100 0.007 0.000 1.295 167 Y CB 0.083 38.535 38.460 -0.012 0.000 1.062 167 Y HN 0.221 nan 8.280 nan 0.000 0.522 168 V N -0.431 119.409 119.914 -0.124 0.000 2.720 168 V HA -0.248 3.873 4.120 0.000 0.000 0.256 168 V C 0.858 176.713 176.094 -0.398 0.000 1.082 168 V CA 1.743 63.833 62.300 -0.350 0.000 1.101 168 V CB -0.463 30.992 31.823 -0.614 0.000 0.693 168 V HN 0.285 nan 8.190 nan 0.000 0.479 169 F N -0.539 119.459 119.950 0.080 0.000 2.750 169 F HA 0.353 4.880 4.527 0.001 0.000 0.297 169 F C 1.800 177.659 175.800 0.100 0.000 1.138 169 F CA 0.089 58.128 58.000 0.066 0.000 1.346 169 F CB -0.017 39.009 39.000 0.044 0.000 0.965 169 F HN 0.008 nan 8.300 nan 0.000 0.514 170 S N 0.439 116.267 115.700 0.214 0.000 2.511 170 S HA 0.370 4.840 4.470 0.000 0.000 0.214 170 S C 0.196 174.856 174.600 0.100 0.000 0.997 170 S CA -0.112 58.200 58.200 0.187 0.000 0.908 170 S CB 0.159 63.474 63.200 0.190 0.000 0.803 170 S HN 0.356 nan 8.310 nan 0.000 0.504 171 L N -2.095 119.173 121.223 0.075 0.000 2.582 171 L HA 0.657 4.997 4.340 0.000 0.000 0.257 171 L C -3.460 173.433 176.870 0.038 0.000 0.974 171 L CA -2.536 52.330 54.840 0.044 0.000 0.851 171 L CB 1.152 43.216 42.059 0.009 0.000 1.424 171 L HN -0.346 nan 8.230 nan 0.000 0.412 172 P HA 0.127 nan 4.420 nan 0.000 0.259 172 P C -0.693 176.600 177.300 -0.011 0.000 1.211 172 P CA 0.111 63.218 63.100 0.012 0.000 0.810 172 P CB 0.629 32.336 31.700 0.012 0.000 0.815 173 V N 5.912 125.811 119.914 -0.025 0.000 2.294 173 V HA 0.150 4.271 4.120 0.000 0.000 0.272 173 V C 0.288 176.334 176.094 -0.079 0.000 1.027 173 V CA -0.547 61.725 62.300 -0.047 0.000 0.823 173 V CB 1.578 33.367 31.823 -0.058 0.000 1.030 173 V HN 0.182 nan 8.190 nan 0.000 0.457 174 V N 6.858 126.701 119.914 -0.119 0.000 2.350 174 V HA 0.394 4.514 4.120 0.000 0.000 0.276 174 V C 0.178 176.168 176.094 -0.174 0.000 1.028 174 V CA -0.482 61.687 62.300 -0.219 0.000 0.860 174 V CB 1.493 33.050 31.823 -0.443 0.000 0.990 174 V HN 0.635 nan 8.190 nan 0.000 0.453 175 L N 4.401 125.537 121.223 -0.145 0.000 2.380 175 L HA 0.602 4.942 4.340 0.000 0.000 0.273 175 L C 0.433 177.235 176.870 -0.114 0.000 1.138 175 L CA 0.611 55.397 54.840 -0.090 0.000 0.832 175 L CB 1.214 43.238 42.059 -0.059 0.000 1.124 175 L HN 0.746 nan 8.230 nan 0.000 0.454 176 S N 1.063 116.746 115.700 -0.029 0.000 2.587 176 S HA 0.674 5.144 4.470 0.000 0.000 0.269 176 S C -0.487 174.172 174.600 0.098 0.000 1.154 176 S CA -0.273 57.945 58.200 0.030 0.000 0.824 176 S CB 1.561 64.819 63.200 0.096 0.000 1.118 176 S HN 0.769 nan 8.310 nan 0.000 0.462 177 G N 1.036 109.906 108.800 0.116 0.000 2.537 177 G HA2 0.400 4.361 3.960 0.000 0.000 0.273 177 G HA3 0.400 4.361 3.960 0.000 0.000 0.273 177 G C 0.483 175.463 174.900 0.134 0.000 1.189 177 G CA -0.446 44.716 45.100 0.104 0.000 0.881 177 G HN 0.876 nan 8.290 nan 0.000 0.535 178 R N -0.256 120.299 120.500 0.093 0.000 2.081 178 R HA -0.111 4.230 4.340 0.000 0.000 0.235 178 R C 2.332 178.589 176.300 -0.071 0.000 1.131 178 R CA 2.130 58.256 56.100 0.044 0.000 0.960 178 R CB -0.121 30.162 30.300 -0.029 0.000 0.856 178 R HN 0.682 nan 8.270 nan 0.000 0.436 179 E N 0.452 120.622 120.200 -0.049 0.000 2.106 179 E HA -0.170 4.180 4.350 0.000 0.000 0.192 179 E C 1.750 178.346 176.600 -0.005 0.000 0.984 179 E CA 1.598 57.961 56.400 -0.062 0.000 0.806 179 E CB -0.153 29.525 29.700 -0.036 0.000 0.750 179 E HN 0.521 nan 8.360 nan 0.000 0.458 180 E N 1.037 121.278 120.200 0.069 0.000 2.077 180 E HA -0.184 4.166 4.350 0.000 0.000 0.193 180 E C 2.127 178.782 176.600 0.093 0.000 0.989 180 E CA 1.168 57.647 56.400 0.133 0.000 0.800 180 E CB -0.251 29.605 29.700 0.259 0.000 0.746 180 E HN 0.334 nan 8.360 nan 0.000 0.452 181 A N 1.259 124.201 122.820 0.204 0.000 1.897 181 A HA -0.111 4.210 4.320 0.000 0.000 0.215 181 A C 2.208 179.874 177.584 0.136 0.000 1.181 181 A CA 0.846 53.025 52.037 0.237 0.000 0.620 181 A CB -0.505 18.750 19.000 0.426 0.000 0.821 181 A HN 0.122 nan 8.150 nan 0.000 0.443 182 I N -0.205 120.398 120.570 0.055 0.000 2.286 182 I HA -0.283 3.887 4.170 0.000 0.000 0.248 182 I C 2.901 178.995 176.117 -0.039 0.000 1.115 182 I CA 1.061 62.349 61.300 -0.021 0.000 1.392 182 I CB -0.289 37.585 38.000 -0.209 0.000 1.065 182 I HN 0.377 nan 8.210 nan 0.000 0.418 183 A N 0.555 123.344 122.820 -0.051 0.000 1.929 183 A HA -0.226 4.094 4.320 0.000 0.000 0.216 183 A C 2.185 179.717 177.584 -0.087 0.000 1.176 183 A CA 1.114 53.114 52.037 -0.061 0.000 0.628 183 A CB -0.834 18.140 19.000 -0.042 0.000 0.816 183 A HN 0.467 nan 8.150 nan 0.000 0.444 184 F N 0.658 120.414 119.950 -0.323 0.000 2.234 184 F HA -0.057 4.470 4.527 0.000 0.000 0.299 184 F C 1.744 177.401 175.800 -0.238 0.000 1.087 184 F CA 1.297 59.039 58.000 -0.431 0.000 1.340 184 F CB -0.113 38.245 39.000 -1.071 0.000 1.031 184 F HN 0.173 nan 8.300 nan 0.000 0.500 185 I N -0.293 120.096 120.570 -0.302 0.000 2.500 185 I HA -0.166 4.004 4.170 0.000 0.000 0.252 185 I C 2.459 178.428 176.117 -0.246 0.000 1.142 185 I CA 0.775 61.894 61.300 -0.303 0.000 1.451 185 I CB -0.425 37.544 38.000 -0.053 0.000 1.093 185 I HN 0.037 nan 8.210 nan 0.000 0.430 186 R N 0.804 121.202 120.500 -0.170 0.000 2.066 186 R HA -0.130 4.210 4.340 0.000 0.000 0.232 186 R C 1.501 177.711 176.300 -0.150 0.000 1.131 186 R CA 1.394 57.418 56.100 -0.127 0.000 0.955 186 R CB -0.135 30.114 30.300 -0.085 0.000 0.851 186 R HN 0.280 nan 8.270 nan 0.000 0.432 187 D N -0.647 119.645 120.400 -0.180 0.000 2.363 187 D HA -0.055 4.586 4.640 0.000 0.000 0.220 187 D C 1.273 177.453 176.300 -0.201 0.000 0.994 187 D CA 0.803 54.711 54.000 -0.153 0.000 0.890 187 D CB 0.270 41.004 40.800 -0.111 0.000 0.906 187 D HN 0.047 nan 8.370 nan 0.000 0.530 188 S N -1.187 114.323 115.700 -0.317 0.000 2.511 188 S HA 0.267 4.737 4.470 0.000 0.000 0.214 188 S C 1.608 176.089 174.600 -0.198 0.000 0.997 188 S CA 0.847 58.851 58.200 -0.327 0.000 0.908 188 S CB 0.140 62.968 63.200 -0.620 0.000 0.803 188 S HN 0.336 nan 8.310 nan 0.000 0.504 189 G N 1.239 109.941 108.800 -0.163 0.000 2.205 189 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 189 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 189 G C 0.173 175.017 174.900 -0.093 0.000 0.980 189 G CA 0.445 45.482 45.100 -0.105 0.000 0.632 189 G HN 0.499 nan 8.290 nan 0.000 0.533 190 M N 0.750 120.278 119.600 -0.120 0.000 2.249 190 M HA 0.186 4.667 4.480 0.000 0.000 0.340 190 M C 0.779 177.042 176.300 -0.062 0.000 1.166 190 M CA 0.371 55.620 55.300 -0.084 0.000 1.115 190 M CB 0.672 33.217 32.600 -0.093 0.000 1.606 190 M HN 0.337 nan 8.290 nan 0.000 0.448 191 Q N 3.049 122.824 119.800 -0.042 0.000 2.314 191 Q HA 0.292 4.633 4.340 0.000 0.000 0.257 191 Q C -1.359 174.624 176.000 -0.028 0.000 0.975 191 Q CA -0.665 55.118 55.803 -0.033 0.000 0.933 191 Q CB 0.860 29.582 28.738 -0.028 0.000 1.195 191 Q HN 0.533 nan 8.270 nan 0.000 0.426 192 L N 5.383 126.592 121.223 -0.023 0.000 2.319 192 L HA 0.334 4.674 4.340 0.000 0.000 0.280 192 L C -1.122 175.725 176.870 -0.038 0.000 1.099 192 L CA 0.312 55.141 54.840 -0.018 0.000 0.828 192 L CB 1.013 43.081 42.059 0.014 0.000 1.150 192 L HN 0.709 nan 8.230 nan 0.000 0.442 193 M N 4.566 124.125 119.600 -0.070 0.000 2.181 193 M HA 0.320 4.800 4.480 0.000 0.000 0.323 193 M C -0.326 175.869 176.300 -0.174 0.000 1.004 193 M CA -0.287 54.953 55.300 -0.101 0.000 0.941 193 M CB 1.131 33.673 32.600 -0.096 0.000 1.579 193 M HN 0.487 nan 8.290 nan 0.000 0.427 194 T N 4.514 118.975 114.554 -0.154 0.000 2.738 194 T HA 0.543 4.893 4.350 0.000 0.000 0.298 194 T C 0.059 174.626 174.700 -0.221 0.000 0.962 194 T CA -0.436 61.541 62.100 -0.205 0.000 0.972 194 T CB 0.348 69.145 68.868 -0.119 0.000 0.928 194 T HN 0.345 nan 8.240 nan 0.000 0.474 195 L N 4.581 125.589 121.223 -0.359 0.000 2.319 195 L HA 0.570 4.910 4.340 0.000 0.000 0.280 195 L C 0.407 177.193 176.870 -0.140 0.000 1.099 195 L CA 0.247 54.925 54.840 -0.270 0.000 0.828 195 L CB 0.417 42.230 42.059 -0.410 0.000 1.150 195 L HN 0.280 nan 8.230 nan 0.000 0.442 196 K N 1.332 121.692 120.400 -0.065 0.000 2.562 196 K HA 0.516 4.837 4.320 0.000 0.000 0.267 196 K C 0.277 176.874 176.600 -0.006 0.000 0.938 196 K CA -0.095 56.177 56.287 -0.025 0.000 0.840 196 K CB 1.991 34.474 32.500 -0.028 0.000 1.390 196 K HN 0.377 nan 8.250 nan 0.000 0.428 197 A N 1.357 124.181 122.820 0.008 0.000 1.986 197 A HA -0.169 4.152 4.320 0.000 0.000 0.220 197 A C 0.671 178.258 177.584 0.005 0.000 1.171 197 A CA 2.360 54.404 52.037 0.011 0.000 0.640 197 A CB -0.441 18.567 19.000 0.014 0.000 0.811 197 A HN 0.657 nan 8.150 nan 0.000 0.451 198 D N -0.675 119.725 120.400 0.001 0.000 2.738 198 D HA 0.323 4.964 4.640 0.000 0.000 0.246 198 D C 0.575 176.872 176.300 -0.006 0.000 1.270 198 D CA 0.230 54.229 54.000 -0.001 0.000 0.833 198 D CB -0.760 40.041 40.800 0.001 0.000 1.040 198 D HN 0.224 nan 8.370 nan 0.000 0.487 199 G N 0.009 108.803 108.800 -0.010 0.000 2.606 199 G HA2 0.074 4.034 3.960 0.000 0.000 0.252 199 G HA3 0.074 4.034 3.960 0.000 0.000 0.252 199 G C 0.481 175.374 174.900 -0.012 0.000 1.206 199 G CA -0.420 44.670 45.100 -0.017 0.000 0.861 199 G HN -0.030 nan 8.290 nan 0.000 0.561 200 D N -0.643 119.748 120.400 -0.014 0.000 2.162 200 D HA -0.036 4.604 4.640 0.000 0.000 0.205 200 D C 1.169 177.463 176.300 -0.010 0.000 0.964 200 D CA 0.752 54.745 54.000 -0.010 0.000 0.847 200 D CB 0.226 41.020 40.800 -0.011 0.000 0.988 200 D HN 0.106 nan 8.370 nan 0.000 0.480 201 I N 0.970 121.531 120.570 -0.014 0.000 2.440 201 I HA 0.107 4.277 4.170 0.000 0.000 0.294 201 I C 0.872 176.983 176.117 -0.009 0.000 0.995 201 I CA -0.578 60.714 61.300 -0.012 0.000 1.306 201 I CB 1.253 39.244 38.000 -0.016 0.000 1.407 201 I HN -0.212 nan 8.210 nan 0.000 0.501 202 S N 3.299 118.996 115.700 -0.004 0.000 2.580 202 S HA 0.159 4.629 4.470 0.000 0.000 0.274 202 S C 1.069 175.671 174.600 0.004 0.000 1.329 202 S CA -0.446 57.755 58.200 0.002 0.000 1.036 202 S CB 1.225 64.427 63.200 0.005 0.000 0.919 202 S HN 0.483 nan 8.310 nan 0.000 0.515 203 V N 4.457 124.379 119.914 0.013 0.000 2.759 203 V HA -0.027 4.094 4.120 0.000 0.000 0.256 203 V C 2.181 178.288 176.094 0.022 0.000 1.080 203 V CA 2.078 64.390 62.300 0.021 0.000 1.101 203 V CB -0.571 31.277 31.823 0.042 0.000 0.698 203 V HN 0.922 nan 8.190 nan 0.000 0.477 204 K N 0.574 120.986 120.400 0.020 0.000 2.283 204 K HA -0.088 4.232 4.320 0.000 0.000 0.202 204 K C 1.847 178.449 176.600 0.003 0.000 1.048 204 K CA 1.423 57.719 56.287 0.015 0.000 0.948 204 K CB -0.162 32.347 32.500 0.017 0.000 0.742 204 K HN 0.633 nan 8.250 nan 0.000 0.458 205 E N -0.248 119.953 120.200 0.001 0.000 2.489 205 E HA 0.009 4.360 4.350 0.000 0.000 0.193 205 E C 1.261 177.856 176.600 -0.008 0.000 1.057 205 E CA -0.018 56.379 56.400 -0.004 0.000 0.866 205 E CB 0.131 29.828 29.700 -0.005 0.000 0.916 205 E HN 0.252 nan 8.360 nan 0.000 0.500 206 L N -0.023 121.196 121.223 -0.006 0.000 2.093 206 L HA -0.062 4.278 4.340 0.000 0.000 0.208 206 L C 2.487 179.350 176.870 -0.012 0.000 1.085 206 L CA 1.160 55.995 54.840 -0.008 0.000 0.755 206 L CB -0.593 41.465 42.059 -0.001 0.000 0.904 206 L HN 0.244 nan 8.230 nan 0.000 0.435 207 G N -0.402 108.388 108.800 -0.017 0.000 2.479 207 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 207 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 207 G C 1.071 175.960 174.900 -0.019 0.000 1.115 207 G CA 0.686 45.771 45.100 -0.024 0.000 0.757 207 G HN 0.321 nan 8.290 nan 0.000 0.560 208 D N 0.132 120.523 120.400 -0.015 0.000 2.234 208 D HA -0.045 4.595 4.640 0.000 0.000 0.205 208 D C 1.033 177.326 176.300 -0.012 0.000 0.962 208 D CA 0.143 54.135 54.000 -0.013 0.000 0.855 208 D CB -0.152 40.642 40.800 -0.011 0.000 0.951 208 D HN 0.143 nan 8.370 nan 0.000 0.500 209 N N 1.443 120.136 118.700 -0.012 0.000 2.438 209 N HA -0.004 4.736 4.740 0.000 0.000 0.267 209 N C -1.853 173.651 175.510 -0.011 0.000 1.222 209 N CA -1.121 51.922 53.050 -0.012 0.000 0.930 209 N CB 1.665 40.144 38.487 -0.013 0.000 1.083 209 N HN -0.113 nan 8.380 nan 0.000 0.476 210 P HA 0.036 nan 4.420 nan 0.000 0.222 210 P C -0.424 176.871 177.300 -0.009 0.000 1.153 210 P CA 0.701 63.795 63.100 -0.010 0.000 0.798 210 P CB 0.264 31.958 31.700 -0.009 0.000 0.796 211 D N 0.479 120.873 120.400 -0.011 0.000 2.362 211 D HA 0.040 4.680 4.640 0.000 0.000 0.242 211 D C 0.485 176.779 176.300 -0.010 0.000 1.132 211 D CA -0.140 53.853 54.000 -0.012 0.000 0.907 211 D CB 0.917 41.707 40.800 -0.017 0.000 1.195 211 D HN -0.041 nan 8.370 nan 0.000 0.429 212 R N 1.445 121.940 120.500 -0.008 0.000 2.489 212 R HA 0.131 4.471 4.340 0.000 0.000 0.287 212 R C -0.908 175.389 176.300 -0.005 0.000 1.053 212 R CA -0.298 55.801 56.100 -0.002 0.000 1.036 212 R CB 0.254 30.555 30.300 0.001 0.000 0.966 212 R HN 0.182 nan 8.270 nan 0.000 0.432 213 L N 2.974 124.199 121.223 0.004 0.000 2.334 213 L HA 0.536 4.876 4.340 0.000 0.000 0.272 213 L C -0.451 176.428 176.870 0.016 0.000 1.020 213 L CA -0.347 54.494 54.840 0.001 0.000 0.812 213 L CB 1.837 43.896 42.059 -0.001 0.000 1.264 213 L HN 0.815 nan 8.230 nan 0.000 0.439 214 A N 3.811 126.634 122.820 0.006 0.000 2.293 214 A HA 0.673 4.993 4.320 0.000 0.000 0.312 214 A C -0.889 176.689 177.584 -0.011 0.000 1.309 214 A CA -0.461 51.591 52.037 0.025 0.000 0.839 214 A CB -0.112 18.907 19.000 0.030 0.000 1.155 214 A HN 0.596 nan 8.150 nan 0.000 0.501 215 L N 3.022 124.250 121.223 0.010 0.000 2.281 215 L HA 0.450 4.790 4.340 0.000 0.000 0.285 215 L C -0.348 176.419 176.870 -0.172 0.000 1.074 215 L CA -0.629 54.157 54.840 -0.090 0.000 0.817 215 L CB 1.017 43.119 42.059 0.072 0.000 1.168 215 L HN 0.627 nan 8.230 nan 0.000 0.434 216 L N 4.466 125.430 121.223 -0.432 0.000 2.307 216 L HA 0.633 4.974 4.340 0.000 0.000 0.284 216 L C -1.158 175.308 176.870 -0.673 0.000 1.023 216 L CA 0.198 54.793 54.840 -0.409 0.000 0.810 216 L CB 1.090 42.914 42.059 -0.391 0.000 1.231 216 L HN 0.234 nan 8.230 nan 0.000 0.423 217 F N 3.271 123.138 119.950 -0.139 0.000 2.547 217 F HA 0.725 5.252 4.527 0.000 0.000 0.316 217 F C 0.837 176.573 175.800 -0.107 0.000 1.121 217 F CA -0.498 57.444 58.000 -0.097 0.000 0.911 217 F CB 1.930 40.893 39.000 -0.061 0.000 1.179 217 F HN 0.644 nan 8.300 nan 0.000 0.443 218 G N 0.186 109.029 108.800 0.071 0.000 2.525 218 G HA2 0.414 4.374 3.960 0.000 0.000 0.287 218 G HA3 0.414 4.374 3.960 0.000 0.000 0.287 218 G C 0.501 175.436 174.900 0.059 0.000 1.350 218 G CA -0.061 45.060 45.100 0.035 0.000 1.039 218 G HN 0.695 nan 8.290 nan 0.000 0.513 219 S N -1.783 113.942 115.700 0.041 0.000 2.506 219 S HA 0.233 4.703 4.470 0.000 0.000 0.219 219 S C 0.510 175.128 174.600 0.029 0.000 1.031 219 S CA -0.014 58.206 58.200 0.033 0.000 0.911 219 S CB 0.235 63.451 63.200 0.028 0.000 0.812 219 S HN 0.465 nan 8.310 nan 0.000 0.497 220 E N 1.349 121.567 120.200 0.031 0.000 2.232 220 E HA 0.348 4.698 4.350 0.000 0.000 0.265 220 E C 0.080 176.696 176.600 0.026 0.000 1.001 220 E CA -0.513 55.903 56.400 0.026 0.000 0.870 220 E CB 1.352 31.068 29.700 0.026 0.000 1.175 220 E HN 0.168 nan 8.360 nan 0.000 0.407 221 K N 0.543 120.956 120.400 0.022 0.000 2.288 221 K HA -0.013 4.307 4.320 0.000 0.000 0.201 221 K C 1.345 177.956 176.600 0.018 0.000 1.048 221 K CA 1.079 57.378 56.287 0.020 0.000 0.956 221 K CB -0.118 32.392 32.500 0.017 0.000 0.746 221 K HN 0.542 nan 8.250 nan 0.000 0.461 222 G N -0.235 108.577 108.800 0.019 0.000 3.189 222 G HA2 0.172 4.132 3.960 0.000 0.000 0.225 222 G HA3 0.172 4.132 3.960 0.000 0.000 0.225 222 G C 0.328 175.242 174.900 0.024 0.000 1.159 222 G CA -0.041 45.070 45.100 0.019 0.000 0.763 222 G HN 0.327 nan 8.290 nan 0.000 0.549 223 G N 0.086 108.901 108.800 0.025 0.000 2.531 223 G HA2 0.616 4.576 3.960 0.000 0.000 0.313 223 G HA3 0.616 4.576 3.960 0.000 0.000 0.313 223 G C -2.600 172.308 174.900 0.012 0.000 1.238 223 G CA -1.157 43.960 45.100 0.028 0.000 0.994 223 G HN 0.042 nan 8.290 nan 0.000 0.493 224 P HA 0.244 nan 4.420 nan 0.000 0.279 224 P C 0.139 177.487 177.300 0.081 0.000 1.282 224 P CA -0.571 62.536 63.100 0.011 0.000 0.788 224 P CB 0.576 32.218 31.700 -0.096 0.000 1.139 225 S N 0.722 116.513 115.700 0.152 0.000 2.673 225 S HA -0.064 4.406 4.470 0.000 0.000 0.308 225 S C 0.818 175.542 174.600 0.206 0.000 1.246 225 S CA -0.099 58.214 58.200 0.189 0.000 1.077 225 S CB -0.743 62.605 63.200 0.246 0.000 0.814 225 S HN 0.426 nan 8.310 nan 0.000 0.503 226 D N 4.777 125.246 120.400 0.115 0.000 2.403 226 D HA -0.129 4.512 4.640 0.000 0.000 0.227 226 D C 1.339 177.685 176.300 0.077 0.000 0.995 226 D CA 0.668 54.721 54.000 0.089 0.000 0.928 226 D CB -0.315 40.515 40.800 0.050 0.000 0.887 226 D HN 0.628 nan 8.370 nan 0.000 0.529 227 L N -1.273 119.990 121.223 0.067 0.000 2.552 227 L HA 0.094 4.434 4.340 0.000 0.000 0.227 227 L C 1.231 178.036 176.870 -0.109 0.000 1.146 227 L CA 0.260 55.077 54.840 -0.037 0.000 0.858 227 L CB -0.332 41.670 42.059 -0.095 0.000 0.969 227 L HN -0.063 nan 8.230 nan 0.000 0.451 228 F N -0.278 119.673 119.950 0.002 0.000 2.765 228 F HA 0.020 4.547 4.527 0.000 0.000 0.302 228 F C 2.270 178.063 175.800 -0.012 0.000 1.111 228 F CA 0.125 58.123 58.000 -0.002 0.000 1.359 228 F CB 0.170 39.169 39.000 -0.001 0.000 1.097 228 F HN 0.015 nan 8.300 nan 0.000 0.577 229 E N 0.732 121.009 120.200 0.128 0.000 2.017 229 E HA -0.218 4.133 4.350 0.000 0.000 0.193 229 E C 2.060 178.684 176.600 0.042 0.000 0.997 229 E CA 1.225 57.668 56.400 0.072 0.000 0.804 229 E CB -0.371 29.355 29.700 0.044 0.000 0.757 229 E HN 0.482 nan 8.360 nan 0.000 0.448 230 E N 0.417 120.627 120.200 0.017 0.000 2.065 230 E HA -0.232 4.118 4.350 0.000 0.000 0.201 230 E C 1.996 178.600 176.600 0.006 0.000 1.016 230 E CA 1.323 57.723 56.400 0.001 0.000 0.818 230 E CB -0.135 29.555 29.700 -0.017 0.000 0.749 230 E HN 0.202 nan 8.360 nan 0.000 0.453 231 A N 1.011 123.840 122.820 0.016 0.000 1.933 231 A HA -0.097 4.223 4.320 0.000 0.000 0.218 231 A C 1.659 179.267 177.584 0.040 0.000 1.175 231 A CA 0.743 52.796 52.037 0.026 0.000 0.628 231 A CB -0.264 18.766 19.000 0.049 0.000 0.814 231 A HN 0.184 nan 8.150 nan 0.000 0.444 232 S N 0.470 116.208 115.700 0.064 0.000 2.515 232 S HA 0.211 4.681 4.470 0.000 0.000 0.285 232 S C 1.180 175.785 174.600 0.009 0.000 1.265 232 S CA 0.284 58.506 58.200 0.037 0.000 1.079 232 S CB 0.332 63.557 63.200 0.041 0.000 0.877 232 S HN 0.675 nan 8.310 nan 0.000 0.493 233 S N 3.432 119.129 115.700 -0.005 0.000 2.540 233 S HA 0.625 5.095 4.470 0.000 0.000 0.218 233 S C 0.253 174.844 174.600 -0.016 0.000 0.977 233 S CA 0.009 58.202 58.200 -0.011 0.000 0.918 233 S CB 0.047 63.238 63.200 -0.015 0.000 0.806 233 S HN 1.210 nan 8.310 nan 0.000 0.496 234 A N 1.092 123.899 122.820 -0.022 0.000 2.590 234 A HA 0.644 4.964 4.320 0.000 0.000 0.294 234 A C -0.729 176.831 177.584 -0.040 0.000 1.046 234 A CA -0.465 51.555 52.037 -0.027 0.000 0.684 234 A CB 0.576 19.558 19.000 -0.029 0.000 1.279 234 A HN 0.758 nan 8.150 nan 0.000 0.415 235 S N 0.345 116.023 115.700 -0.037 0.000 2.454 235 S HA 0.774 5.244 4.470 0.000 0.000 0.306 235 S C -0.616 173.955 174.600 -0.048 0.000 1.100 235 S CA -0.658 57.513 58.200 -0.048 0.000 1.087 235 S CB 1.401 64.580 63.200 -0.034 0.000 1.019 235 S HN 1.337 nan 8.310 nan 0.000 0.480 236 V N 2.427 122.302 119.914 -0.066 0.000 2.495 236 V HA 0.732 4.853 4.120 0.000 0.000 0.298 236 V C 0.027 176.099 176.094 -0.037 0.000 1.031 236 V CA -0.585 61.684 62.300 -0.051 0.000 0.871 236 V CB 1.639 33.424 31.823 -0.064 0.000 0.988 236 V HN 0.999 nan 8.190 nan 0.000 0.432 237 S N 5.081 120.772 115.700 -0.015 0.000 2.502 237 S HA 0.696 5.167 4.470 0.000 0.000 0.304 237 S C -0.723 173.885 174.600 0.013 0.000 1.097 237 S CA -0.609 57.590 58.200 -0.001 0.000 1.045 237 S CB 0.907 64.106 63.200 -0.001 0.000 1.019 237 S HN 0.543 nan 8.310 nan 0.000 0.481 238 I N 5.609 126.194 120.570 0.025 0.000 2.325 238 I HA 0.315 4.485 4.170 0.000 0.000 0.291 238 I C -2.105 174.026 176.117 0.023 0.000 1.019 238 I CA -2.338 58.981 61.300 0.032 0.000 1.302 238 I CB 1.297 39.325 38.000 0.047 0.000 1.401 238 I HN 0.460 nan 8.210 nan 0.000 0.485 239 P HA 0.181 nan 4.420 nan 0.000 0.265 239 P C -0.672 176.637 177.300 0.014 0.000 1.193 239 P CA 0.318 63.427 63.100 0.015 0.000 0.765 239 P CB 0.577 32.286 31.700 0.015 0.000 0.823 240 M N 1.543 121.150 119.600 0.011 0.000 2.744 240 M HA 0.357 4.838 4.480 0.000 0.000 0.283 240 M C 1.044 177.348 176.300 0.007 0.000 1.275 240 M CA -0.987 54.318 55.300 0.009 0.000 0.796 240 M CB 1.115 33.721 32.600 0.010 0.000 1.739 240 M HN 0.087 nan 8.290 nan 0.000 0.454 241 M N 0.435 120.038 119.600 0.005 0.000 2.346 241 M HA -0.018 4.462 4.480 0.000 0.000 0.263 241 M C 0.197 176.500 176.300 0.004 0.000 1.064 241 M CA 1.014 56.316 55.300 0.004 0.000 1.083 241 M CB -1.400 31.202 32.600 0.003 0.000 1.399 241 M HN 0.772 nan 8.290 nan 0.000 0.435 242 S N -1.137 114.566 115.700 0.005 0.000 2.583 242 S HA 0.299 4.770 4.470 0.000 0.000 0.294 242 S C -0.039 174.564 174.600 0.006 0.000 1.121 242 S CA -0.955 57.248 58.200 0.005 0.000 0.910 242 S CB 1.059 64.261 63.200 0.004 0.000 1.102 242 S HN 0.199 nan 8.310 nan 0.000 0.451 243 Q N 1.347 121.151 119.800 0.006 0.000 2.557 243 Q HA -0.003 4.337 4.340 0.000 0.000 0.217 243 Q C 1.486 177.491 176.000 0.007 0.000 0.978 243 Q CA 1.038 56.846 55.803 0.007 0.000 0.950 243 Q CB -0.637 28.105 28.738 0.006 0.000 0.991 243 Q HN 0.864 nan 8.270 nan 0.000 0.533 244 T N 0.558 115.116 114.554 0.006 0.000 3.035 244 T HA -0.093 4.257 4.350 0.000 0.000 0.268 244 T C 0.763 175.467 174.700 0.007 0.000 1.109 244 T CA 0.714 62.818 62.100 0.006 0.000 1.119 244 T CB 0.312 69.183 68.868 0.005 0.000 0.900 244 T HN 0.578 nan 8.240 nan 0.000 0.503 245 E N -0.442 119.762 120.200 0.007 0.000 2.950 245 E HA 0.670 5.021 4.350 0.000 0.000 0.234 245 E C -0.659 175.948 176.600 0.011 0.000 0.936 245 E CA -0.955 55.450 56.400 0.008 0.000 1.114 245 E CB 1.150 30.854 29.700 0.007 0.000 1.555 245 E HN 0.041 nan 8.360 nan 0.000 0.488 246 S N -0.902 114.805 115.700 0.012 0.000 2.565 246 S HA 0.407 4.877 4.470 0.000 0.000 0.274 246 S C -1.804 172.805 174.600 0.016 0.000 1.144 246 S CA -0.733 57.477 58.200 0.017 0.000 0.849 246 S CB 0.968 64.179 63.200 0.019 0.000 1.103 246 S HN 0.352 nan 8.310 nan 0.000 0.455 247 L N 3.461 124.697 121.223 0.022 0.000 2.399 247 L HA 0.515 4.856 4.340 0.000 0.000 0.265 247 L C 0.978 177.856 176.870 0.013 0.000 1.089 247 L CA -0.283 54.566 54.840 0.016 0.000 0.802 247 L CB 0.841 42.912 42.059 0.022 0.000 1.180 247 L HN 0.784 nan 8.230 nan 0.000 0.454 248 N N 0.678 119.377 118.700 -0.001 0.000 2.441 248 N HA -0.073 4.668 4.740 0.000 0.000 0.251 248 N C 1.030 176.526 175.510 -0.023 0.000 1.242 248 N CA 0.246 53.289 53.050 -0.012 0.000 0.898 248 N CB 1.168 39.642 38.487 -0.022 0.000 1.100 248 N HN 0.498 nan 8.380 nan 0.000 0.443 249 V N 3.285 123.179 119.914 -0.033 0.000 2.332 249 V HA -0.252 3.868 4.120 0.000 0.000 0.248 249 V C 2.393 178.383 176.094 -0.173 0.000 1.055 249 V CA 2.919 65.177 62.300 -0.070 0.000 1.038 249 V CB -0.762 31.025 31.823 -0.059 0.000 0.651 249 V HN 0.891 nan 8.190 nan 0.000 0.450 250 S N -0.925 114.692 115.700 -0.138 0.000 2.383 250 S HA -0.133 4.337 4.470 0.000 0.000 0.227 250 S C 1.898 176.416 174.600 -0.137 0.000 1.026 250 S CA 1.654 59.759 58.200 -0.159 0.000 0.981 250 S CB -0.455 62.682 63.200 -0.105 0.000 0.818 250 S HN 0.413 nan 8.310 nan 0.000 0.472 251 V N 2.168 122.028 119.914 -0.089 0.000 2.358 251 V HA -0.127 3.993 4.120 0.000 0.000 0.246 251 V C 2.888 178.952 176.094 -0.049 0.000 1.047 251 V CA 2.046 64.309 62.300 -0.061 0.000 1.035 251 V CB -1.145 30.656 31.823 -0.037 0.000 0.658 251 V HN 0.553 nan 8.190 nan 0.000 0.452 252 S N 0.203 115.880 115.700 -0.038 0.000 2.370 252 S HA -0.207 4.263 4.470 0.000 0.000 0.226 252 S C 1.889 176.498 174.600 0.015 0.000 1.033 252 S CA 1.920 60.144 58.200 0.039 0.000 1.011 252 S CB -0.439 62.837 63.200 0.126 0.000 0.852 252 S HN 0.486 nan 8.310 nan 0.000 0.457 253 L N 2.082 123.137 121.223 -0.280 0.000 1.994 253 L HA 0.023 4.363 4.340 0.000 0.000 0.208 253 L C 2.304 179.105 176.870 -0.114 0.000 1.071 253 L CA 2.125 56.702 54.840 -0.438 0.000 0.745 253 L CB -1.318 40.340 42.059 -0.669 0.000 0.892 253 L HN 0.286 nan 8.230 nan 0.000 0.431 254 G N 0.058 108.800 108.800 -0.097 0.000 2.476 254 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 254 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 254 G C 1.618 176.538 174.900 0.034 0.000 1.164 254 G CA 1.429 46.507 45.100 -0.036 0.000 0.768 254 G HN 0.508 nan 8.290 nan 0.000 0.560 255 I N 1.312 121.905 120.570 0.037 0.000 2.226 255 I HA -0.167 4.003 4.170 0.000 0.000 0.245 255 I C 3.313 179.518 176.117 0.146 0.000 1.100 255 I CA 0.904 62.258 61.300 0.090 0.000 1.374 255 I CB -0.307 37.731 38.000 0.063 0.000 1.057 255 I HN 0.262 nan 8.210 nan 0.000 0.413 256 A N 1.145 124.054 122.820 0.148 0.000 1.865 256 A HA -0.173 4.147 4.320 0.000 0.000 0.217 256 A C 2.308 179.972 177.584 0.133 0.000 1.191 256 A CA 1.495 53.636 52.037 0.174 0.000 0.623 256 A CB -0.886 18.313 19.000 0.332 0.000 0.826 256 A HN 0.377 nan 8.150 nan 0.000 0.444 257 L N -1.580 119.715 121.223 0.121 0.000 2.141 257 L HA -0.173 4.167 4.340 0.000 0.000 0.209 257 L C 2.618 179.534 176.870 0.077 0.000 1.094 257 L CA 1.617 56.507 54.840 0.082 0.000 0.763 257 L CB -0.658 41.434 42.059 0.054 0.000 0.908 257 L HN 0.690 nan 8.230 nan 0.000 0.437 258 H N 0.526 119.604 119.070 0.013 0.000 2.352 258 H HA -0.182 4.374 4.556 0.000 0.000 0.299 258 H C 2.018 177.352 175.328 0.010 0.000 1.097 258 H CA 1.644 57.696 56.048 0.006 0.000 1.311 258 H CB 0.193 29.956 29.762 0.003 0.000 1.377 258 H HN 0.171 nan 8.280 nan 0.000 0.504 259 E N 0.018 120.182 120.200 -0.059 0.000 2.418 259 E HA -0.039 4.311 4.350 0.000 0.000 0.197 259 E C 1.263 177.811 176.600 -0.087 0.000 1.026 259 E CA 0.370 56.706 56.400 -0.107 0.000 0.862 259 E CB 0.234 29.934 29.700 0.001 0.000 0.799 259 E HN 0.473 nan 8.360 nan 0.000 0.518 260 R N 0.138 120.606 120.500 -0.053 0.000 2.432 260 R HA 0.136 4.476 4.340 0.000 0.000 0.260 260 R C 1.786 178.060 176.300 -0.042 0.000 0.935 260 R CA -0.259 55.822 56.100 -0.032 0.000 1.080 260 R CB -0.171 30.131 30.300 0.004 0.000 1.155 260 R HN 0.102 nan 8.270 nan 0.000 0.531 261 I N 1.916 122.439 120.570 -0.079 0.000 2.335 261 I HA -0.264 3.906 4.170 0.000 0.000 0.251 261 I C 1.216 177.305 176.117 -0.047 0.000 1.129 261 I CA 1.737 63.000 61.300 -0.062 0.000 1.402 261 I CB 0.021 37.965 38.000 -0.092 0.000 1.069 261 I HN -0.007 nan 8.210 nan 0.000 0.424 262 D N -0.040 120.325 120.400 -0.057 0.000 2.183 262 D HA -0.089 4.552 4.640 0.000 0.000 0.203 262 D C 2.186 178.472 176.300 -0.024 0.000 0.969 262 D CA 0.682 54.659 54.000 -0.038 0.000 0.842 262 D CB -0.121 40.654 40.800 -0.042 0.000 0.957 262 D HN 0.287 nan 8.370 nan 0.000 0.484 263 R N 0.504 120.991 120.500 -0.022 0.000 2.119 263 R HA 0.092 4.432 4.340 0.000 0.000 0.222 263 R C 1.621 177.918 176.300 -0.005 0.000 1.088 263 R CA 0.412 56.505 56.100 -0.012 0.000 0.984 263 R CB -0.740 29.554 30.300 -0.010 0.000 0.884 263 R HN 0.385 nan 8.270 nan 0.000 0.447 264 N N 0.284 118.980 118.700 -0.006 0.000 2.395 264 N HA 0.058 4.798 4.740 0.000 0.000 0.175 264 N C 1.631 177.141 175.510 -0.000 0.000 1.029 264 N CA 0.112 53.163 53.050 0.001 0.000 0.897 264 N CB 0.138 38.626 38.487 0.002 0.000 0.991 264 N HN 0.030 nan 8.380 nan 0.000 0.441 265 L N 0.630 121.850 121.223 -0.005 0.000 2.291 265 L HA 0.019 4.359 4.340 0.000 0.000 0.214 265 L C 2.204 179.074 176.870 0.000 0.000 1.120 265 L CA 0.332 55.171 54.840 -0.002 0.000 0.799 265 L CB -0.184 41.871 42.059 -0.006 0.000 0.925 265 L HN 0.213 nan 8.230 nan 0.000 0.446 266 A N -0.571 122.248 122.820 -0.001 0.000 2.169 266 A HA 0.196 4.517 4.320 0.000 0.000 0.212 266 A C 2.079 179.666 177.584 0.005 0.000 1.153 266 A CA 1.045 53.082 52.037 0.001 0.000 0.756 266 A CB -0.212 18.787 19.000 -0.002 0.000 0.813 266 A HN 0.327 nan 8.150 nan 0.000 0.471 267 A N -0.679 122.146 122.820 0.008 0.000 2.390 267 A HA 0.289 4.609 4.320 0.000 0.000 0.232 267 A C 0.662 178.256 177.584 0.016 0.000 1.233 267 A CA -0.326 51.718 52.037 0.013 0.000 0.907 267 A CB -0.044 18.965 19.000 0.015 0.000 0.967 267 A HN 0.542 nan 8.150 nan 0.000 0.512 268 N N 0.000 118.708 118.700 0.014 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.060 53.050 0.017 0.000 0.885 268 N CB 0.000 38.496 38.487 0.015 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667