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 3ek6_1_E DATA FIRST_RESID 3 DATA SEQUENCE ELSYRRILLK LSGEALMGDG DYGIDPKVIN RLAHEVIEAQ QAGAQVALVI DATA SEQUENCE GGGNIFRGAG LAASGMDRVT GDHMGMLATV INALAMQDAL EKLGAKVRVM DATA SEQUENCE SAIKINDVCE DFIRRRAIRH LEKGRIAIFA AGTGNPFFTT DSGAALRAIE DATA SEQUENCE IGADLLLKAT KVDGVYDKDP KKHSDAVRYD SLTYDEVIMQ GLEVMDTAAF DATA SEQUENCE ALARDSDLPL RIFGMSEPGV LLRILHGAQI GTLVQGRS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.646 176.600 0.077 0.000 1.382 3 E CA 0.000 56.441 56.400 0.068 0.000 0.976 3 E CB 0.000 29.713 29.700 0.022 0.000 0.812 4 L N 0.953 122.174 121.223 -0.003 0.000 2.482 4 L HA 0.495 4.835 4.340 0.000 0.000 0.263 4 L C 0.125 176.919 176.870 -0.127 0.000 0.957 4 L CA -0.343 54.455 54.840 -0.070 0.000 0.836 4 L CB 2.281 44.299 42.059 -0.069 0.000 1.324 4 L HN 0.182 nan 8.230 nan 0.000 0.406 5 S N 0.903 116.474 115.700 -0.215 0.000 2.458 5 S HA 0.151 4.621 4.470 0.000 0.000 0.223 5 S C -0.551 173.596 174.600 -0.755 0.000 1.019 5 S CA 0.757 58.668 58.200 -0.481 0.000 0.937 5 S CB 0.073 62.925 63.200 -0.580 0.000 0.788 5 S HN 0.386 nan 8.310 nan 0.000 0.511 6 Y N 0.797 121.070 120.300 -0.046 0.000 2.346 6 Y HA 0.492 5.042 4.550 0.000 0.000 0.332 6 Y C 0.898 176.775 175.900 -0.039 0.000 0.985 6 Y CA -1.182 56.895 58.100 -0.038 0.000 1.112 6 Y CB 1.037 39.470 38.460 -0.045 0.000 1.170 6 Y HN -0.211 nan 8.280 nan 0.000 0.447 7 R N 1.342 121.903 120.500 0.102 0.000 2.066 7 R HA 0.099 4.439 4.340 0.000 0.000 0.224 7 R C 0.351 176.688 176.300 0.062 0.000 1.122 7 R CA 0.557 56.690 56.100 0.054 0.000 0.974 7 R CB 0.190 30.512 30.300 0.037 0.000 0.871 7 R HN 0.549 nan 8.270 nan 0.000 0.435 8 R N 1.373 121.922 120.500 0.081 0.000 2.451 8 R HA 0.390 4.730 4.340 0.000 0.000 0.307 8 R C -0.830 175.510 176.300 0.068 0.000 0.965 8 R CA -0.332 55.810 56.100 0.069 0.000 0.865 8 R CB 0.966 31.308 30.300 0.070 0.000 1.174 8 R HN 0.123 nan 8.270 nan 0.000 0.455 9 I N 1.556 122.155 120.570 0.048 0.000 2.846 9 I HA 0.587 4.758 4.170 0.000 0.000 0.307 9 I C -1.688 174.454 176.117 0.041 0.000 1.053 9 I CA -1.306 60.005 61.300 0.018 0.000 1.050 9 I CB 2.294 40.277 38.000 -0.029 0.000 1.239 9 I HN 0.590 nan 8.210 nan 0.000 0.439 10 L N 5.228 126.475 121.223 0.040 0.000 2.349 10 L HA 0.613 4.953 4.340 0.000 0.000 0.278 10 L C -1.580 175.326 176.870 0.059 0.000 0.996 10 L CA -0.801 54.085 54.840 0.076 0.000 0.825 10 L CB 1.718 43.846 42.059 0.115 0.000 1.243 10 L HN 0.741 nan 8.230 nan 0.000 0.412 11 L N 5.378 126.643 121.223 0.069 0.000 2.313 11 L HA 0.566 4.906 4.340 0.000 0.000 0.283 11 L C -0.780 176.147 176.870 0.095 0.000 1.013 11 L CA -0.154 54.742 54.840 0.094 0.000 0.816 11 L CB 1.338 43.459 42.059 0.103 0.000 1.236 11 L HN 0.681 nan 8.230 nan 0.000 0.419 12 K N 5.649 126.111 120.400 0.103 0.000 2.274 12 K HA 0.726 5.046 4.320 0.000 0.000 0.262 12 K C -1.648 174.987 176.600 0.058 0.000 0.961 12 K CA -0.550 55.784 56.287 0.078 0.000 0.833 12 K CB 1.339 33.883 32.500 0.074 0.000 1.102 12 K HN 0.644 nan 8.250 nan 0.000 0.436 13 L N 2.189 123.436 121.223 0.039 0.000 2.334 13 L HA 0.360 4.700 4.340 0.000 0.000 0.270 13 L C 1.167 178.044 176.870 0.012 0.000 1.018 13 L CA -0.947 53.902 54.840 0.014 0.000 0.811 13 L CB 1.800 43.865 42.059 0.009 0.000 1.271 13 L HN 0.899 nan 8.230 nan 0.000 0.443 14 S N 0.145 115.845 115.700 -0.001 0.000 2.414 14 S HA 0.080 4.550 4.470 0.000 0.000 0.227 14 S C 1.230 175.835 174.600 0.009 0.000 1.022 14 S CA 1.261 59.464 58.200 0.005 0.000 0.958 14 S CB -0.016 63.181 63.200 -0.005 0.000 0.797 14 S HN 1.057 nan 8.310 nan 0.000 0.493 15 G N 1.123 109.924 108.800 0.001 0.000 2.493 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 15 G C 0.737 175.630 174.900 -0.011 0.000 1.109 15 G CA 0.383 45.483 45.100 -0.001 0.000 0.689 15 G HN 0.529 nan 8.290 nan 0.000 0.516 16 E N 1.801 121.998 120.200 -0.006 0.000 2.265 16 E HA 0.103 4.453 4.350 0.000 0.000 0.196 16 E C 2.485 179.076 176.600 -0.014 0.000 0.996 16 E CA 1.459 57.853 56.400 -0.010 0.000 0.832 16 E CB -0.620 29.079 29.700 -0.002 0.000 0.756 16 E HN 1.067 nan 8.360 nan 0.000 0.491 17 A N 1.364 124.174 122.820 -0.016 0.000 2.024 17 A HA -0.131 4.190 4.320 0.000 0.000 0.220 17 A C 2.129 179.704 177.584 -0.015 0.000 1.164 17 A CA 1.001 53.026 52.037 -0.019 0.000 0.643 17 A CB -0.366 18.619 19.000 -0.025 0.000 0.806 17 A HN 0.157 nan 8.150 nan 0.000 0.451 18 L N -1.604 119.608 121.223 -0.018 0.000 2.395 18 L HA 0.125 4.466 4.340 0.000 0.000 0.218 18 L C 2.384 179.237 176.870 -0.027 0.000 1.130 18 L CA 1.326 56.154 54.840 -0.021 0.000 0.826 18 L CB -0.619 41.423 42.059 -0.029 0.000 0.941 18 L HN 0.468 nan 8.230 nan 0.000 0.451 19 M N -1.672 117.911 119.600 -0.027 0.000 2.200 19 M HA 0.115 4.595 4.480 0.000 0.000 0.265 19 M C 1.431 177.724 176.300 -0.012 0.000 1.066 19 M CA 1.117 56.400 55.300 -0.029 0.000 1.127 19 M CB -0.118 32.468 32.600 -0.022 0.000 1.379 19 M HN 0.370 nan 8.290 nan 0.000 0.420 20 G N 0.296 109.092 108.800 -0.007 0.000 2.527 20 G HA2 -0.377 3.583 3.960 0.000 0.000 0.268 20 G HA3 -0.377 3.583 3.960 0.000 0.000 0.268 20 G C 0.218 175.121 174.900 0.005 0.000 1.175 20 G CA 0.337 45.437 45.100 -0.000 0.000 0.962 20 G HN 0.437 nan 8.290 nan 0.000 0.560 21 D N 1.569 121.973 120.400 0.008 0.000 2.317 21 D HA 0.243 4.883 4.640 0.000 0.000 0.211 21 D C 1.741 178.052 176.300 0.017 0.000 0.966 21 D CA 1.492 55.499 54.000 0.011 0.000 0.876 21 D CB -0.822 39.984 40.800 0.010 0.000 0.927 21 D HN 0.806 nan 8.370 nan 0.000 0.519 22 G N 0.055 108.867 108.800 0.021 0.000 2.636 22 G HA2 0.041 4.001 3.960 0.000 0.000 0.246 22 G HA3 0.041 4.001 3.960 0.000 0.000 0.246 22 G C 0.240 175.168 174.900 0.048 0.000 1.216 22 G CA -0.218 44.904 45.100 0.036 0.000 0.854 22 G HN 0.092 nan 8.290 nan 0.000 0.572 23 D N -1.893 118.555 120.400 0.079 0.000 2.402 23 D HA 0.194 4.835 4.640 0.000 0.000 0.216 23 D C -0.773 175.648 176.300 0.202 0.000 1.128 23 D CA -0.226 53.830 54.000 0.095 0.000 0.833 23 D CB 0.009 40.847 40.800 0.065 0.000 0.971 23 D HN 0.213 nan 8.370 nan 0.000 0.503 24 Y N -1.306 118.992 120.300 -0.005 0.000 2.641 24 Y HA 0.431 4.981 4.550 0.000 0.000 0.333 24 Y C 0.793 176.695 175.900 0.004 0.000 1.174 24 Y CA -0.105 57.994 58.100 -0.002 0.000 1.057 24 Y CB 1.000 39.457 38.460 -0.004 0.000 1.322 24 Y HN 0.039 nan 8.280 nan 0.000 0.457 25 G N 3.298 111.501 108.800 -0.995 0.000 2.634 25 G HA2 -0.292 3.668 3.960 0.000 0.000 0.309 25 G HA3 -0.292 3.668 3.960 0.000 0.000 0.309 25 G C -0.759 173.983 174.900 -0.262 0.000 1.265 25 G CA 0.536 45.241 45.100 -0.658 0.000 0.998 25 G HN 0.835 nan 8.290 nan 0.000 0.551 26 I N 0.752 121.232 120.570 -0.150 0.000 2.689 26 I HA 0.372 4.542 4.170 0.000 0.000 0.299 26 I C -1.086 175.006 176.117 -0.041 0.000 1.059 26 I CA -0.667 60.585 61.300 -0.080 0.000 1.055 26 I CB 2.170 40.132 38.000 -0.064 0.000 1.243 26 I HN 0.519 nan 8.210 nan 0.000 0.425 27 D N 7.341 127.726 120.400 -0.026 0.000 2.329 27 D HA 0.269 4.909 4.640 0.000 0.000 0.232 27 D C -1.809 174.486 176.300 -0.009 0.000 1.088 27 D CA -2.151 51.842 54.000 -0.011 0.000 0.835 27 D CB 2.282 43.079 40.800 -0.005 0.000 1.078 27 D HN 0.168 nan 8.370 nan 0.000 0.495 28 P HA -0.156 nan 4.420 nan 0.000 0.216 28 P C 1.210 178.507 177.300 -0.005 0.000 1.150 28 P CA 1.027 64.123 63.100 -0.007 0.000 0.837 28 P CB 0.590 32.287 31.700 -0.005 0.000 0.786 29 K N 0.215 120.613 120.400 -0.004 0.000 2.155 29 K HA -0.058 4.262 4.320 0.000 0.000 0.203 29 K C 1.933 178.534 176.600 0.002 0.000 1.052 29 K CA 1.041 57.326 56.287 -0.003 0.000 0.948 29 K CB -0.256 32.242 32.500 -0.002 0.000 0.728 29 K HN 0.042 nan 8.250 nan 0.000 0.448 30 V N -1.064 118.852 119.914 0.003 0.000 3.129 30 V HA 0.028 4.148 4.120 0.000 0.000 0.259 30 V C 1.588 177.689 176.094 0.011 0.000 1.116 30 V CA 0.895 63.200 62.300 0.008 0.000 1.127 30 V CB -0.155 31.671 31.823 0.004 0.000 0.742 30 V HN 0.288 nan 8.190 nan 0.000 0.474 31 I N 0.521 121.094 120.570 0.006 0.000 2.703 31 I HA 0.004 4.174 4.170 0.000 0.000 0.259 31 I C 2.180 178.307 176.117 0.017 0.000 1.151 31 I CA 0.853 62.158 61.300 0.008 0.000 1.470 31 I CB -0.028 37.971 38.000 -0.002 0.000 1.112 31 I HN 0.301 nan 8.210 nan 0.000 0.437 32 N N 1.546 120.253 118.700 0.012 0.000 2.120 32 N HA -0.158 4.583 4.740 0.000 0.000 0.188 32 N C 1.793 177.329 175.510 0.043 0.000 1.024 32 N CA 1.225 54.282 53.050 0.012 0.000 0.852 32 N CB -0.388 38.090 38.487 -0.015 0.000 1.003 32 N HN 0.383 nan 8.380 nan 0.000 0.424 33 R N 0.311 120.839 120.500 0.047 0.000 2.075 33 R HA -0.001 4.339 4.340 0.000 0.000 0.232 33 R C 1.997 178.365 176.300 0.113 0.000 1.126 33 R CA 0.497 56.653 56.100 0.094 0.000 0.963 33 R CB -0.456 29.883 30.300 0.065 0.000 0.858 33 R HN 0.171 nan 8.270 nan 0.000 0.435 34 L N 0.935 122.199 121.223 0.068 0.000 2.017 34 L HA -0.110 4.230 4.340 0.000 0.000 0.208 34 L C 2.242 179.151 176.870 0.063 0.000 1.073 34 L CA 2.024 56.898 54.840 0.056 0.000 0.745 34 L CB -1.117 40.962 42.059 0.033 0.000 0.894 34 L HN 0.161 nan 8.230 nan 0.000 0.432 35 A N -1.762 121.098 122.820 0.066 0.000 2.015 35 A HA -0.259 4.061 4.320 0.000 0.000 0.219 35 A C 2.073 179.721 177.584 0.108 0.000 1.163 35 A CA 1.435 53.509 52.037 0.063 0.000 0.646 35 A CB -0.742 18.285 19.000 0.046 0.000 0.806 35 A HN 0.638 nan 8.150 nan 0.000 0.448 36 H N 0.028 119.104 119.070 0.010 0.000 2.395 36 H HA 0.006 4.562 4.556 0.000 0.000 0.299 36 H C 1.839 177.178 175.328 0.019 0.000 1.070 36 H CA 1.620 57.676 56.048 0.013 0.000 1.356 36 H CB 0.124 29.895 29.762 0.014 0.000 1.401 36 H HN 0.388 nan 8.280 nan 0.000 0.524 37 E N -0.181 120.017 120.200 -0.003 0.000 2.107 37 E HA -0.083 4.268 4.350 0.000 0.000 0.191 37 E C 2.523 179.100 176.600 -0.039 0.000 0.982 37 E CA 0.852 57.219 56.400 -0.054 0.000 0.809 37 E CB -0.294 29.417 29.700 0.018 0.000 0.756 37 E HN 0.326 nan 8.360 nan 0.000 0.459 38 V N 1.466 121.378 119.914 -0.003 0.000 2.307 38 V HA -0.214 3.906 4.120 0.000 0.000 0.245 38 V C 2.436 178.521 176.094 -0.014 0.000 1.045 38 V CA 1.309 63.608 62.300 -0.002 0.000 1.024 38 V CB -0.377 31.450 31.823 0.007 0.000 0.651 38 V HN 0.149 nan 8.190 nan 0.000 0.449 39 I N 0.081 120.646 120.570 -0.009 0.000 2.226 39 I HA -0.234 3.936 4.170 0.000 0.000 0.245 39 I C 2.413 178.511 176.117 -0.031 0.000 1.100 39 I CA 1.796 63.092 61.300 -0.006 0.000 1.374 39 I CB -0.377 37.640 38.000 0.030 0.000 1.057 39 I HN 0.372 nan 8.210 nan 0.000 0.413 40 E N 0.265 120.417 120.200 -0.080 0.000 2.086 40 E HA -0.318 4.032 4.350 0.000 0.000 0.200 40 E C 2.188 178.758 176.600 -0.049 0.000 1.012 40 E CA 1.598 57.943 56.400 -0.093 0.000 0.812 40 E CB -0.275 29.330 29.700 -0.159 0.000 0.743 40 E HN 0.646 nan 8.360 nan 0.000 0.453 41 A N 0.866 123.658 122.820 -0.046 0.000 1.898 41 A HA -0.256 4.065 4.320 0.000 0.000 0.216 41 A C 2.062 179.625 177.584 -0.035 0.000 1.181 41 A CA 1.881 53.891 52.037 -0.044 0.000 0.620 41 A CB -0.613 18.364 19.000 -0.038 0.000 0.819 41 A HN 0.361 nan 8.150 nan 0.000 0.442 42 Q N 0.045 119.832 119.800 -0.023 0.000 2.079 42 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 42 Q C 1.846 177.841 176.000 -0.009 0.000 0.974 42 Q CA 2.179 57.974 55.803 -0.013 0.000 0.840 42 Q CB -0.742 27.990 28.738 -0.009 0.000 0.898 42 Q HN 0.683 nan 8.270 nan 0.000 0.430 43 Q N -0.198 119.597 119.800 -0.007 0.000 2.368 43 Q HA -0.025 4.315 4.340 0.000 0.000 0.210 43 Q C 1.412 177.415 176.000 0.006 0.000 0.982 43 Q CA 1.074 56.878 55.803 0.001 0.000 0.884 43 Q CB -0.169 28.571 28.738 0.003 0.000 0.933 43 Q HN 0.617 nan 8.270 nan 0.000 0.460 44 A N -0.280 122.538 122.820 -0.003 0.000 2.278 44 A HA 0.335 4.656 4.320 0.000 0.000 0.212 44 A C 1.349 178.927 177.584 -0.009 0.000 1.213 44 A CA 0.680 52.718 52.037 0.003 0.000 0.840 44 A CB -0.146 18.838 19.000 -0.026 0.000 0.866 44 A HN 0.425 nan 8.150 nan 0.000 0.489 45 G N -2.160 106.636 108.800 -0.006 0.000 2.157 45 G HA2 0.106 4.066 3.960 0.000 0.000 0.239 45 G HA3 0.106 4.066 3.960 0.000 0.000 0.239 45 G C 0.409 175.305 174.900 -0.007 0.000 0.982 45 G CA 0.199 45.297 45.100 -0.003 0.000 0.650 45 G HN 1.543 nan 8.290 nan 0.000 0.527 46 A N -0.324 122.486 122.820 -0.016 0.000 2.322 46 A HA 0.752 5.072 4.320 0.000 0.000 0.269 46 A C 0.341 177.928 177.584 0.005 0.000 1.094 46 A CA -0.007 52.026 52.037 -0.007 0.000 0.807 46 A CB 0.498 19.486 19.000 -0.020 0.000 1.047 46 A HN 0.466 nan 8.150 nan 0.000 0.487 47 Q N 0.490 120.301 119.800 0.018 0.000 2.325 47 Q HA 0.532 4.872 4.340 0.000 0.000 0.262 47 Q C -1.266 174.750 176.000 0.027 0.000 0.968 47 Q CA -0.498 55.321 55.803 0.026 0.000 0.877 47 Q CB 2.031 30.793 28.738 0.040 0.000 1.253 47 Q HN 0.464 nan 8.270 nan 0.000 0.448 48 V N 1.489 121.412 119.914 0.014 0.000 2.555 48 V HA 0.806 4.926 4.120 0.000 0.000 0.302 48 V C -0.538 175.550 176.094 -0.010 0.000 1.038 48 V CA -0.706 61.598 62.300 0.006 0.000 0.887 48 V CB 1.674 33.493 31.823 -0.007 0.000 0.991 48 V HN 0.832 nan 8.190 nan 0.000 0.434 49 A N 5.486 128.311 122.820 0.009 0.000 2.365 49 A HA 0.947 5.267 4.320 0.000 0.000 0.318 49 A C -1.167 176.409 177.584 -0.013 0.000 1.091 49 A CA -0.569 51.447 52.037 -0.034 0.000 0.763 49 A CB 1.235 20.322 19.000 0.145 0.000 1.248 49 A HN 0.771 nan 8.150 nan 0.000 0.442 50 L N 2.024 123.193 121.223 -0.090 0.000 2.362 50 L HA 0.650 4.990 4.340 0.000 0.000 0.275 50 L C -1.028 175.863 176.870 0.035 0.000 0.998 50 L CA -0.995 53.837 54.840 -0.014 0.000 0.820 50 L CB 2.097 44.136 42.059 -0.035 0.000 1.270 50 L HN 0.400 nan 8.230 nan 0.000 0.415 51 V N 4.527 124.490 119.914 0.082 0.000 2.407 51 V HA 0.479 4.599 4.120 0.000 0.000 0.291 51 V C -0.060 176.069 176.094 0.058 0.000 1.018 51 V CA -0.264 62.094 62.300 0.095 0.000 0.842 51 V CB 1.910 33.803 31.823 0.117 0.000 0.996 51 V HN 0.512 nan 8.190 nan 0.000 0.426 52 I N 3.640 124.236 120.570 0.042 0.000 2.441 52 I HA 0.582 4.752 4.170 0.000 0.000 0.295 52 I C 1.046 177.179 176.117 0.027 0.000 0.994 52 I CA -0.458 60.859 61.300 0.028 0.000 1.144 52 I CB 1.945 39.954 38.000 0.015 0.000 1.314 52 I HN 0.674 nan 8.210 nan 0.000 0.445 53 G N 2.815 111.630 108.800 0.026 0.000 2.651 53 G HA2 0.370 4.331 3.960 0.000 0.000 0.260 53 G HA3 0.370 4.331 3.960 0.000 0.000 0.260 53 G C 0.677 175.594 174.900 0.029 0.000 1.216 53 G CA -0.248 44.870 45.100 0.029 0.000 0.913 53 G HN 0.864 nan 8.290 nan 0.000 0.535 54 G N -1.297 107.530 108.800 0.045 0.000 3.690 54 G HA2 0.366 4.326 3.960 0.000 0.000 0.283 54 G HA3 0.366 4.326 3.960 0.000 0.000 0.283 54 G C 1.145 176.112 174.900 0.112 0.000 1.057 54 G CA 0.826 45.962 45.100 0.061 0.000 0.821 54 G HN 0.908 nan 8.290 nan 0.000 0.526 55 G N 1.418 110.274 108.800 0.093 0.000 2.484 55 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 55 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 55 G C 1.450 176.383 174.900 0.055 0.000 1.130 55 G CA 0.938 46.099 45.100 0.101 0.000 0.784 55 G HN 0.665 nan 8.290 nan 0.000 0.543 56 N N -0.266 118.440 118.700 0.010 0.000 2.309 56 N HA 0.047 4.787 4.740 0.000 0.000 0.182 56 N C 1.873 177.301 175.510 -0.136 0.000 1.018 56 N CA 0.677 53.693 53.050 -0.058 0.000 0.876 56 N CB -0.134 38.297 38.487 -0.094 0.000 0.972 56 N HN 0.398 nan 8.380 nan 0.000 0.434 57 I N -0.959 119.582 120.570 -0.049 0.000 3.194 57 I HA 0.088 4.258 4.170 0.000 0.000 0.271 57 I C 0.192 176.422 176.117 0.188 0.000 1.150 57 I CA -0.254 61.029 61.300 -0.027 0.000 1.440 57 I CB 0.198 38.189 38.000 -0.015 0.000 1.276 57 I HN 0.018 nan 8.210 nan 0.000 0.457 58 F N 4.823 124.797 119.950 0.041 0.000 2.685 58 F HA 0.251 4.779 4.527 0.000 0.000 0.349 58 F C 0.430 176.271 175.800 0.069 0.000 1.294 58 F CA 0.086 58.119 58.000 0.055 0.000 1.201 58 F CB -0.348 38.669 39.000 0.028 0.000 1.615 58 F HN -0.078 nan 8.300 nan 0.000 0.674 59 R N 3.115 123.538 120.500 -0.129 0.000 2.673 59 R HA 0.672 5.013 4.340 0.000 0.000 0.281 59 R C -0.314 175.903 176.300 -0.138 0.000 0.991 59 R CA -0.624 55.408 56.100 -0.114 0.000 0.896 59 R CB 1.993 32.364 30.300 0.119 0.000 1.201 59 R HN 0.723 nan 8.270 nan 0.000 0.457 60 G N 0.380 109.085 108.800 -0.158 0.000 2.663 60 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 60 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 60 G C 0.397 175.215 174.900 -0.136 0.000 1.288 60 G CA -0.318 44.708 45.100 -0.123 0.000 0.836 60 G HN 0.687 nan 8.290 nan 0.000 0.584 61 A N -0.335 122.427 122.820 -0.097 0.000 1.978 61 A HA 0.230 4.550 4.320 0.000 0.000 0.220 61 A C 2.750 180.290 177.584 -0.073 0.000 1.170 61 A CA 2.906 54.896 52.037 -0.079 0.000 0.636 61 A CB -0.825 18.141 19.000 -0.056 0.000 0.810 61 A HN 2.342 nan 8.150 nan 0.000 0.448 62 G N -0.708 108.049 108.800 -0.072 0.000 2.395 62 G HA2 0.064 4.024 3.960 0.000 0.000 0.214 62 G HA3 0.064 4.024 3.960 0.000 0.000 0.214 62 G C 1.365 176.240 174.900 -0.041 0.000 1.177 62 G CA 0.878 45.950 45.100 -0.047 0.000 0.794 62 G HN 0.300 nan 8.290 nan 0.000 0.532 63 L N 1.204 122.379 121.223 -0.081 0.000 2.013 63 L HA 0.312 4.652 4.340 0.000 0.000 0.204 63 L C 2.193 178.914 176.870 -0.247 0.000 1.081 63 L CA 1.153 55.943 54.840 -0.082 0.000 0.751 63 L CB -1.369 40.634 42.059 -0.093 0.000 0.901 63 L HN 0.213 nan 8.230 nan 0.000 0.440 64 A N -0.029 122.454 122.820 -0.563 0.000 2.923 64 A HA 0.627 4.947 4.320 0.000 0.000 0.306 64 A C 0.344 177.796 177.584 -0.221 0.000 1.542 64 A CA 0.005 51.656 52.037 -0.643 0.000 1.225 64 A CB -0.718 17.756 19.000 -0.876 0.000 1.147 64 A HN 0.288 nan 8.150 nan 0.000 0.542 65 A N 0.800 123.572 122.820 -0.081 0.000 2.263 65 A HA 0.730 5.050 4.320 0.000 0.000 0.318 65 A C 1.145 178.734 177.584 0.007 0.000 1.111 65 A CA 0.216 52.234 52.037 -0.031 0.000 0.901 65 A CB 0.965 19.959 19.000 -0.010 0.000 1.280 65 A HN 0.689 nan 8.150 nan 0.000 0.503 66 S N -1.373 114.332 115.700 0.007 0.000 2.520 66 S HA 0.178 4.648 4.470 0.000 0.000 0.219 66 S C 1.253 175.867 174.600 0.023 0.000 1.028 66 S CA 0.649 58.861 58.200 0.020 0.000 0.921 66 S CB -0.024 63.183 63.200 0.011 0.000 0.844 66 S HN 1.146 nan 8.310 nan 0.000 0.495 67 G N 1.953 110.764 108.800 0.018 0.000 3.530 67 G HA2 0.355 4.315 3.960 0.000 0.000 0.269 67 G HA3 0.355 4.315 3.960 0.000 0.000 0.269 67 G C -0.235 174.681 174.900 0.028 0.000 1.314 67 G CA -0.168 44.943 45.100 0.020 0.000 1.441 67 G HN 0.439 nan 8.290 nan 0.000 0.595 68 M N 0.532 120.155 119.600 0.038 0.000 2.327 68 M HA 0.289 4.769 4.480 0.000 0.000 0.298 68 M C -1.169 175.157 176.300 0.044 0.000 1.065 68 M CA -0.911 54.418 55.300 0.048 0.000 0.916 68 M CB 1.964 34.608 32.600 0.074 0.000 1.630 68 M HN 0.009 nan 8.290 nan 0.000 0.442 69 D N 4.055 124.476 120.400 0.034 0.000 2.662 69 D HA -0.107 4.533 4.640 0.000 0.000 0.237 69 D C 0.890 177.185 176.300 -0.008 0.000 1.154 69 D CA 0.558 54.571 54.000 0.022 0.000 0.861 69 D CB 0.763 41.572 40.800 0.016 0.000 1.146 69 D HN 0.644 nan 8.370 nan 0.000 0.518 70 R N 3.554 124.052 120.500 -0.004 0.000 2.105 70 R HA -0.118 4.222 4.340 0.000 0.000 0.239 70 R C 1.843 177.974 176.300 -0.281 0.000 1.135 70 R CA 0.832 56.890 56.100 -0.071 0.000 0.967 70 R CB -0.649 29.679 30.300 0.048 0.000 0.861 70 R HN 0.444 nan 8.270 nan 0.000 0.442 71 V N 0.561 120.287 119.914 -0.314 0.000 2.295 71 V HA -0.258 3.862 4.120 0.000 0.000 0.246 71 V C 2.505 178.300 176.094 -0.499 0.000 1.049 71 V CA 2.366 64.365 62.300 -0.502 0.000 1.024 71 V CB -0.916 30.723 31.823 -0.307 0.000 0.648 71 V HN 0.564 nan 8.190 nan 0.000 0.447 72 T N -1.670 112.744 114.554 -0.234 0.000 2.867 72 T HA -0.064 4.286 4.350 0.000 0.000 0.268 72 T C 1.964 176.584 174.700 -0.134 0.000 1.057 72 T CA 1.363 63.395 62.100 -0.113 0.000 1.136 72 T CB -0.727 68.141 68.868 0.000 0.000 0.874 72 T HN 0.466 nan 8.240 nan 0.000 0.466 73 G N 1.211 109.927 108.800 -0.140 0.000 2.432 73 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 73 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 73 G C 1.393 175.976 174.900 -0.529 0.000 1.135 73 G CA 0.811 45.799 45.100 -0.187 0.000 0.767 73 G HN 0.426 nan 8.290 nan 0.000 0.550 74 D N -0.107 120.038 120.400 -0.426 0.000 2.123 74 D HA -0.049 4.591 4.640 0.000 0.000 0.200 74 D C 2.218 178.327 176.300 -0.319 0.000 0.976 74 D CA 0.656 54.401 54.000 -0.424 0.000 0.831 74 D CB -0.225 40.285 40.800 -0.484 0.000 0.974 74 D HN 0.237 nan 8.370 nan 0.000 0.469 75 H N 0.234 119.155 119.070 -0.248 0.000 2.353 75 H HA -0.006 4.550 4.556 0.000 0.000 0.300 75 H C 2.267 177.467 175.328 -0.214 0.000 1.090 75 H CA 0.807 56.745 56.048 -0.183 0.000 1.327 75 H CB -0.411 29.278 29.762 -0.122 0.000 1.383 75 H HN 0.208 nan 8.280 nan 0.000 0.508 76 M N -0.412 119.089 119.600 -0.166 0.000 2.108 76 M HA -0.106 4.375 4.480 0.000 0.000 0.261 76 M C 2.601 178.699 176.300 -0.335 0.000 1.066 76 M CA 1.618 56.793 55.300 -0.209 0.000 1.107 76 M CB -0.462 32.032 32.600 -0.176 0.000 1.356 76 M HN 0.308 nan 8.290 nan 0.000 0.406 77 G N 0.297 108.720 108.800 -0.629 0.000 2.433 77 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 77 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 77 G C 1.501 176.310 174.900 -0.152 0.000 1.186 77 G CA 0.845 45.695 45.100 -0.417 0.000 0.779 77 G HN 0.336 nan 8.290 nan 0.000 0.543 78 M N -0.349 119.185 119.600 -0.111 0.000 2.082 78 M HA -0.089 4.391 4.480 0.000 0.000 0.258 78 M C 2.512 178.796 176.300 -0.027 0.000 1.071 78 M CA 1.098 56.375 55.300 -0.038 0.000 1.103 78 M CB -0.556 32.046 32.600 0.003 0.000 1.307 78 M HN 0.128 nan 8.290 nan 0.000 0.409 79 L N 0.378 121.583 121.223 -0.032 0.000 2.021 79 L HA -0.221 4.119 4.340 0.000 0.000 0.215 79 L C 2.726 179.594 176.870 -0.003 0.000 1.074 79 L CA 2.372 57.203 54.840 -0.016 0.000 0.760 79 L CB -1.566 40.486 42.059 -0.011 0.000 0.889 79 L HN 0.340 nan 8.230 nan 0.000 0.433 80 A N -1.502 121.316 122.820 -0.002 0.000 2.066 80 A HA -0.143 4.177 4.320 0.000 0.000 0.218 80 A C 2.273 179.864 177.584 0.013 0.000 1.157 80 A CA 1.672 53.723 52.037 0.023 0.000 0.670 80 A CB -0.817 18.224 19.000 0.068 0.000 0.804 80 A HN 0.567 nan 8.150 nan 0.000 0.453 81 T N -2.907 111.650 114.554 0.004 0.000 2.951 81 T HA -0.042 4.308 4.350 0.000 0.000 0.268 81 T C 1.608 176.314 174.700 0.010 0.000 1.073 81 T CA 1.325 63.431 62.100 0.009 0.000 1.134 81 T CB -0.492 68.383 68.868 0.012 0.000 0.884 81 T HN 0.070 nan 8.240 nan 0.000 0.479 82 V N 1.381 121.300 119.914 0.008 0.000 2.453 82 V HA -0.001 4.119 4.120 0.000 0.000 0.247 82 V C 2.640 178.737 176.094 0.004 0.000 1.048 82 V CA 1.146 63.452 62.300 0.010 0.000 1.049 82 V CB -0.664 31.164 31.823 0.008 0.000 0.672 82 V HN 0.477 nan 8.190 nan 0.000 0.457 83 I N 0.760 121.331 120.570 0.003 0.000 2.127 83 I HA -0.295 3.875 4.170 0.000 0.000 0.241 83 I C 2.314 178.425 176.117 -0.009 0.000 1.075 83 I CA 2.199 63.498 61.300 -0.002 0.000 1.334 83 I CB -0.710 37.289 38.000 -0.002 0.000 1.040 83 I HN 0.395 nan 8.210 nan 0.000 0.405 84 N N 0.756 119.450 118.700 -0.011 0.000 2.061 84 N HA -0.226 4.515 4.740 0.000 0.000 0.193 84 N C 1.979 177.482 175.510 -0.012 0.000 1.030 84 N CA 1.354 54.395 53.050 -0.015 0.000 0.856 84 N CB -0.245 38.235 38.487 -0.011 0.000 1.023 84 N HN 0.375 nan 8.380 nan 0.000 0.424 85 A N 1.085 123.901 122.820 -0.006 0.000 1.908 85 A HA -0.144 4.176 4.320 0.000 0.000 0.218 85 A C 1.972 179.546 177.584 -0.016 0.000 1.181 85 A CA 1.199 53.229 52.037 -0.011 0.000 0.627 85 A CB -0.569 18.430 19.000 -0.002 0.000 0.818 85 A HN 0.136 nan 8.150 nan 0.000 0.445 86 L N -0.742 120.474 121.223 -0.011 0.000 2.093 86 L HA -0.098 4.242 4.340 0.000 0.000 0.208 86 L C 2.940 179.802 176.870 -0.015 0.000 1.085 86 L CA 1.798 56.631 54.840 -0.013 0.000 0.755 86 L CB -1.668 40.386 42.059 -0.008 0.000 0.904 86 L HN 0.448 nan 8.230 nan 0.000 0.435 87 A N -0.973 121.838 122.820 -0.015 0.000 1.855 87 A HA -0.256 4.064 4.320 0.000 0.000 0.215 87 A C 2.315 179.890 177.584 -0.015 0.000 1.191 87 A CA 1.895 53.923 52.037 -0.015 0.000 0.613 87 A CB -0.520 18.468 19.000 -0.019 0.000 0.829 87 A HN 0.329 nan 8.150 nan 0.000 0.442 88 M N -0.032 119.559 119.600 -0.016 0.000 2.082 88 M HA -0.252 4.228 4.480 0.000 0.000 0.258 88 M C 2.266 178.554 176.300 -0.020 0.000 1.069 88 M CA 2.520 57.810 55.300 -0.016 0.000 1.102 88 M CB -0.706 31.884 32.600 -0.018 0.000 1.336 88 M HN 0.617 nan 8.290 nan 0.000 0.404 89 Q N -0.478 119.306 119.800 -0.027 0.000 2.045 89 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 89 Q C 1.931 177.916 176.000 -0.025 0.000 0.991 89 Q CA 2.376 58.159 55.803 -0.033 0.000 0.851 89 Q CB -0.546 28.170 28.738 -0.037 0.000 0.911 89 Q HN 0.639 nan 8.270 nan 0.000 0.418 90 D N -0.686 119.703 120.400 -0.019 0.000 2.123 90 D HA -0.164 4.476 4.640 0.000 0.000 0.196 90 D C 1.710 178.003 176.300 -0.012 0.000 0.992 90 D CA 1.417 55.408 54.000 -0.015 0.000 0.833 90 D CB -0.015 40.778 40.800 -0.012 0.000 0.954 90 D HN 0.431 nan 8.370 nan 0.000 0.455 91 A N 0.528 123.342 122.820 -0.010 0.000 1.930 91 A HA -0.093 4.228 4.320 0.000 0.000 0.217 91 A C 2.513 180.096 177.584 -0.001 0.000 1.175 91 A CA 0.752 52.786 52.037 -0.005 0.000 0.627 91 A CB -0.642 18.357 19.000 -0.002 0.000 0.815 91 A HN 0.292 nan 8.150 nan 0.000 0.443 92 L N -1.291 119.929 121.223 -0.004 0.000 2.156 92 L HA -0.106 4.235 4.340 0.000 0.000 0.208 92 L C 2.528 179.396 176.870 -0.004 0.000 1.095 92 L CA 1.341 56.180 54.840 -0.001 0.000 0.770 92 L CB -0.288 41.764 42.059 -0.012 0.000 0.914 92 L HN 0.460 nan 8.230 nan 0.000 0.439 93 E N 0.050 120.243 120.200 -0.012 0.000 2.152 93 E HA -0.173 4.177 4.350 0.000 0.000 0.192 93 E C 1.977 178.573 176.600 -0.007 0.000 0.983 93 E CA 0.623 57.016 56.400 -0.013 0.000 0.818 93 E CB 0.244 29.933 29.700 -0.018 0.000 0.758 93 E HN 0.285 nan 8.360 nan 0.000 0.467 94 K N -0.039 120.358 120.400 -0.006 0.000 2.360 94 K HA -0.077 4.243 4.320 0.000 0.000 0.201 94 K C 1.265 177.864 176.600 -0.001 0.000 1.046 94 K CA 0.620 56.904 56.287 -0.005 0.000 0.945 94 K CB 0.149 32.645 32.500 -0.007 0.000 0.750 94 K HN 0.167 nan 8.250 nan 0.000 0.464 95 L N -0.616 120.610 121.223 0.004 0.000 2.667 95 L HA 0.187 4.527 4.340 0.000 0.000 0.232 95 L C 0.836 177.715 176.870 0.014 0.000 1.138 95 L CA -0.010 54.838 54.840 0.014 0.000 0.921 95 L CB 0.596 42.673 42.059 0.032 0.000 1.180 95 L HN 0.269 nan 8.230 nan 0.000 0.487 96 G N 0.487 109.291 108.800 0.006 0.000 2.147 96 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 96 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 96 G C 0.259 175.160 174.900 0.002 0.000 1.005 96 G CA 0.080 45.182 45.100 0.003 0.000 0.713 96 G HN 0.481 nan 8.290 nan 0.000 0.515 97 A N -0.237 122.583 122.820 -0.000 0.000 2.310 97 A HA 0.730 5.050 4.320 0.000 0.000 0.299 97 A C 0.481 178.053 177.584 -0.020 0.000 1.147 97 A CA -0.236 51.797 52.037 -0.007 0.000 0.818 97 A CB 0.671 19.669 19.000 -0.004 0.000 1.096 97 A HN 0.351 nan 8.150 nan 0.000 0.495 98 K N 1.025 121.409 120.400 -0.027 0.000 2.234 98 K HA 0.555 4.875 4.320 0.000 0.000 0.282 98 K C -1.156 175.403 176.600 -0.068 0.000 1.039 98 K CA -0.196 56.065 56.287 -0.044 0.000 0.928 98 K CB 1.393 33.871 32.500 -0.038 0.000 1.039 98 K HN 0.440 nan 8.250 nan 0.000 0.470 99 V N 3.660 123.519 119.914 -0.092 0.000 2.841 99 V HA 0.462 4.582 4.120 0.000 0.000 0.310 99 V C -0.745 175.249 176.094 -0.165 0.000 1.090 99 V CA -1.075 61.155 62.300 -0.116 0.000 0.930 99 V CB 2.056 33.829 31.823 -0.084 0.000 1.014 99 V HN 0.666 nan 8.190 nan 0.000 0.425 100 R N 2.470 122.843 120.500 -0.213 0.000 2.483 100 R HA 0.531 4.872 4.340 0.000 0.000 0.303 100 R C -0.898 175.306 176.300 -0.161 0.000 0.987 100 R CA -0.507 55.447 56.100 -0.244 0.000 0.881 100 R CB 1.889 31.882 30.300 -0.512 0.000 1.177 100 R HN 0.724 nan 8.270 nan 0.000 0.451 101 V N 1.676 121.536 119.914 -0.089 0.000 2.407 101 V HA 0.629 4.749 4.120 0.000 0.000 0.278 101 V C 0.142 176.264 176.094 0.047 0.000 1.037 101 V CA -0.547 61.726 62.300 -0.045 0.000 0.900 101 V CB 1.229 33.036 31.823 -0.026 0.000 0.983 101 V HN 0.604 nan 8.190 nan 0.000 0.459 102 M N 4.756 124.440 119.600 0.141 0.000 2.528 102 M HA 0.612 5.092 4.480 0.000 0.000 0.321 102 M C -0.295 176.202 176.300 0.328 0.000 1.153 102 M CA -0.344 55.142 55.300 0.310 0.000 0.951 102 M CB 2.337 35.286 32.600 0.582 0.000 1.705 102 M HN 0.807 nan 8.290 nan 0.000 0.451 103 S N 0.115 115.966 115.700 0.252 0.000 2.536 103 S HA 0.675 5.145 4.470 0.000 0.000 0.287 103 S C 0.488 175.163 174.600 0.125 0.000 1.101 103 S CA -0.222 58.073 58.200 0.160 0.000 0.950 103 S CB 1.839 65.096 63.200 0.095 0.000 1.056 103 S HN 0.786 nan 8.310 nan 0.000 0.481 104 A N 3.614 126.460 122.820 0.043 0.000 1.940 104 A HA 0.114 4.434 4.320 0.000 0.000 0.219 104 A C 1.023 178.619 177.584 0.019 0.000 1.176 104 A CA 1.326 53.362 52.037 -0.003 0.000 0.631 104 A CB -0.776 18.188 19.000 -0.060 0.000 0.814 104 A HN 0.970 nan 8.150 nan 0.000 0.446 105 I N -2.831 117.749 120.570 0.016 0.000 2.362 105 I HA 0.461 4.631 4.170 0.000 0.000 0.289 105 I C -0.399 175.729 176.117 0.018 0.000 0.994 105 I CA -0.839 60.463 61.300 0.004 0.000 1.158 105 I CB 1.511 39.492 38.000 -0.030 0.000 1.315 105 I HN -0.026 nan 8.210 nan 0.000 0.451 106 K N 7.135 127.548 120.400 0.021 0.000 2.298 106 K HA 0.547 4.867 4.320 0.000 0.000 0.280 106 K C -1.237 175.370 176.600 0.012 0.000 1.032 106 K CA -0.364 55.940 56.287 0.029 0.000 0.958 106 K CB 1.006 33.524 32.500 0.030 0.000 0.978 106 K HN 0.779 nan 8.250 nan 0.000 0.472 107 I N 3.498 124.078 120.570 0.016 0.000 2.500 107 I HA 0.137 4.307 4.170 0.000 0.000 0.286 107 I C -0.459 175.665 176.117 0.011 0.000 1.063 107 I CA -0.705 60.599 61.300 0.007 0.000 1.062 107 I CB 1.874 39.876 38.000 0.003 0.000 1.223 107 I HN 0.646 nan 8.210 nan 0.000 0.435 108 N N 4.664 123.369 118.700 0.008 0.000 2.411 108 N HA -0.055 4.685 4.740 0.000 0.000 0.261 108 N C 0.322 175.837 175.510 0.008 0.000 1.248 108 N CA 0.488 53.543 53.050 0.009 0.000 0.885 108 N CB 0.184 38.675 38.487 0.006 0.000 1.062 108 N HN 0.654 nan 8.380 nan 0.000 0.471 109 D N 0.891 121.297 120.400 0.010 0.000 3.039 109 D HA -0.180 4.461 4.640 0.000 0.000 0.222 109 D C 0.536 176.840 176.300 0.006 0.000 1.179 109 D CA 1.254 55.259 54.000 0.008 0.000 0.880 109 D CB -0.858 39.945 40.800 0.005 0.000 1.115 109 D HN 0.326 nan 8.370 nan 0.000 0.416 110 V N -2.560 117.359 119.914 0.009 0.000 2.996 110 V HA 0.355 4.475 4.120 0.000 0.000 0.235 110 V C 0.863 176.964 176.094 0.011 0.000 1.205 110 V CA 1.145 63.450 62.300 0.007 0.000 1.225 110 V CB 0.734 32.561 31.823 0.006 0.000 0.995 110 V HN 0.782 nan 8.190 nan 0.000 0.484 111 C N -0.143 119.170 119.300 0.020 0.000 2.888 111 C HA 0.732 5.192 4.460 0.000 0.000 0.308 111 C C -0.209 174.811 174.990 0.050 0.000 1.213 111 C CA -0.807 58.231 59.018 0.034 0.000 1.461 111 C CB 0.757 28.522 27.740 0.042 0.000 1.934 111 C HN 0.681 nan 8.230 nan 0.000 0.474 112 E N 1.113 121.354 120.200 0.067 0.000 2.404 112 E HA 0.176 4.526 4.350 0.000 0.000 0.261 112 E C -0.084 176.583 176.600 0.111 0.000 1.074 112 E CA -0.005 56.447 56.400 0.086 0.000 0.917 112 E CB 0.566 30.332 29.700 0.111 0.000 0.965 112 E HN 0.733 nan 8.360 nan 0.000 0.433 113 D N 1.437 121.894 120.400 0.095 0.000 2.362 113 D HA 0.019 4.659 4.640 0.000 0.000 0.242 113 D C -0.957 175.441 176.300 0.164 0.000 1.132 113 D CA -0.045 54.021 54.000 0.111 0.000 0.907 113 D CB 0.384 41.222 40.800 0.064 0.000 1.195 113 D HN 0.213 nan 8.370 nan 0.000 0.429 114 F N 3.007 122.988 119.950 0.051 0.000 2.424 114 F HA 0.378 4.905 4.527 0.000 0.000 0.356 114 F C -0.394 175.415 175.800 0.015 0.000 1.110 114 F CA -0.365 57.666 58.000 0.052 0.000 1.161 114 F CB 0.186 39.177 39.000 -0.015 0.000 1.115 114 F HN 0.129 nan 8.300 nan 0.000 0.507 115 I N 8.228 128.327 120.570 -0.785 0.000 2.500 115 I HA 0.244 4.414 4.170 0.000 0.000 0.286 115 I C 0.828 176.424 176.117 -0.869 0.000 1.063 115 I CA -0.784 60.124 61.300 -0.653 0.000 1.062 115 I CB 1.904 39.732 38.000 -0.287 0.000 1.223 115 I HN 0.713 nan 8.210 nan 0.000 0.435 116 R N 5.391 125.411 120.500 -0.801 0.000 2.122 116 R HA -0.195 4.145 4.340 0.000 0.000 0.236 116 R C 1.734 177.871 176.300 -0.271 0.000 1.129 116 R CA 2.192 58.000 56.100 -0.488 0.000 0.925 116 R CB 0.009 30.212 30.300 -0.161 0.000 0.850 116 R HN 0.562 nan 8.270 nan 0.000 0.431 117 R N -0.422 119.955 120.500 -0.205 0.000 2.105 117 R HA -0.162 4.178 4.340 0.000 0.000 0.239 117 R C 2.537 178.732 176.300 -0.176 0.000 1.135 117 R CA 1.940 57.953 56.100 -0.145 0.000 0.967 117 R CB -0.282 29.948 30.300 -0.117 0.000 0.861 117 R HN 0.179 nan 8.270 nan 0.000 0.442 118 R N 0.610 120.967 120.500 -0.239 0.000 2.073 118 R HA 0.030 4.371 4.340 0.000 0.000 0.229 118 R C 1.949 178.038 176.300 -0.352 0.000 1.120 118 R CA 1.688 57.600 56.100 -0.314 0.000 0.967 118 R CB -0.621 29.507 30.300 -0.288 0.000 0.862 118 R HN 0.195 nan 8.270 nan 0.000 0.436 119 A N 0.707 123.405 122.820 -0.203 0.000 1.908 119 A HA -0.138 4.182 4.320 0.000 0.000 0.218 119 A C 2.290 179.928 177.584 0.090 0.000 1.181 119 A CA 1.841 53.918 52.037 0.068 0.000 0.627 119 A CB -0.683 18.446 19.000 0.215 0.000 0.818 119 A HN 0.392 nan 8.150 nan 0.000 0.445 120 I N -0.200 120.379 120.570 0.014 0.000 2.252 120 I HA -0.276 3.894 4.170 0.000 0.000 0.245 120 I C 2.706 178.828 176.117 0.008 0.000 1.102 120 I CA 1.697 63.019 61.300 0.036 0.000 1.385 120 I CB -0.345 37.663 38.000 0.013 0.000 1.064 120 I HN 0.502 nan 8.210 nan 0.000 0.414 121 R N 0.541 121.001 120.500 -0.066 0.000 2.152 121 R HA -0.173 4.167 4.340 0.000 0.000 0.232 121 R C 1.915 178.207 176.300 -0.014 0.000 1.117 121 R CA 1.592 57.651 56.100 -0.068 0.000 0.981 121 R CB -0.876 29.354 30.300 -0.118 0.000 0.870 121 R HN 0.444 nan 8.270 nan 0.000 0.451 122 H N 0.428 119.503 119.070 0.008 0.000 2.293 122 H HA -0.067 4.490 4.556 0.000 0.000 0.300 122 H C 1.960 177.293 175.328 0.009 0.000 1.082 122 H CA 1.202 57.254 56.048 0.007 0.000 1.308 122 H CB 0.152 29.919 29.762 0.008 0.000 1.375 122 H HN 0.021 nan 8.280 nan 0.000 0.495 123 L N 1.379 122.697 121.223 0.159 0.000 1.990 123 L HA -0.224 4.116 4.340 0.000 0.000 0.213 123 L C 2.139 179.048 176.870 0.065 0.000 1.072 123 L CA 1.762 56.659 54.840 0.094 0.000 0.755 123 L CB -1.139 40.977 42.059 0.096 0.000 0.889 123 L HN 0.494 nan 8.230 nan 0.000 0.432 124 E N -0.296 119.937 120.200 0.056 0.000 2.204 124 E HA -0.219 4.131 4.350 0.000 0.000 0.195 124 E C 1.550 178.171 176.600 0.036 0.000 0.990 124 E CA 0.755 57.177 56.400 0.037 0.000 0.821 124 E CB -0.187 29.527 29.700 0.024 0.000 0.750 124 E HN 0.507 nan 8.360 nan 0.000 0.477 125 K N -0.046 120.384 120.400 0.050 0.000 2.476 125 K HA 0.092 4.412 4.320 0.000 0.000 0.196 125 K C 0.823 177.444 176.600 0.036 0.000 1.025 125 K CA 0.378 56.693 56.287 0.046 0.000 1.138 125 K CB 0.530 33.070 32.500 0.066 0.000 0.860 125 K HN 0.240 nan 8.250 nan 0.000 0.515 126 G N 2.037 110.856 108.800 0.032 0.000 2.148 126 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 126 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 126 G C -0.186 174.718 174.900 0.007 0.000 0.981 126 G CA -0.005 45.106 45.100 0.018 0.000 0.670 126 G HN 0.298 nan 8.290 nan 0.000 0.528 127 R N -0.149 120.358 120.500 0.012 0.000 2.410 127 R HA 0.543 4.884 4.340 0.000 0.000 0.288 127 R C 0.887 177.164 176.300 -0.039 0.000 1.051 127 R CA -0.735 55.348 56.100 -0.028 0.000 1.021 127 R CB 0.809 31.072 30.300 -0.062 0.000 1.032 127 R HN 0.197 nan 8.270 nan 0.000 0.481 128 I N 2.042 122.570 120.570 -0.070 0.000 2.441 128 I HA 0.229 4.399 4.170 0.000 0.000 0.287 128 I C 0.367 176.394 176.117 -0.150 0.000 1.049 128 I CA -0.255 60.993 61.300 -0.086 0.000 1.381 128 I CB 1.077 39.032 38.000 -0.075 0.000 1.409 128 I HN 0.636 nan 8.210 nan 0.000 0.523 129 A N 8.147 130.844 122.820 -0.205 0.000 2.273 129 A HA 0.742 5.062 4.320 0.000 0.000 0.315 129 A C -0.385 176.836 177.584 -0.606 0.000 1.256 129 A CA -0.512 51.285 52.037 -0.401 0.000 0.851 129 A CB 0.536 19.288 19.000 -0.414 0.000 1.172 129 A HN 0.660 nan 8.150 nan 0.000 0.508 130 I N 2.647 122.910 120.570 -0.511 0.000 2.354 130 I HA 0.410 4.580 4.170 0.000 0.000 0.292 130 I C -1.151 174.756 176.117 -0.350 0.000 0.989 130 I CA -0.343 60.730 61.300 -0.378 0.000 1.188 130 I CB 1.330 39.233 38.000 -0.162 0.000 1.342 130 I HN 0.485 nan 8.210 nan 0.000 0.457 131 F N 4.633 124.597 119.950 0.024 0.000 2.469 131 F HA 0.767 5.294 4.527 0.000 0.000 0.332 131 F C 0.443 176.235 175.800 -0.013 0.000 1.103 131 F CA -0.728 57.276 58.000 0.006 0.000 0.979 131 F CB 1.775 40.751 39.000 -0.040 0.000 1.137 131 F HN 0.415 nan 8.300 nan 0.000 0.463 132 A N 1.552 124.482 122.820 0.183 0.000 2.479 132 A HA 0.807 5.127 4.320 0.000 0.000 0.296 132 A C 0.230 177.843 177.584 0.048 0.000 1.121 132 A CA -0.353 51.735 52.037 0.086 0.000 0.743 132 A CB 1.203 20.239 19.000 0.060 0.000 1.323 132 A HN 1.844 nan 8.150 nan 0.000 0.415 133 A N -0.585 122.248 122.820 0.020 0.000 3.021 133 A HA 0.224 4.544 4.320 0.000 0.000 0.257 133 A C 2.224 179.796 177.584 -0.019 0.000 1.277 133 A CA 1.834 53.872 52.037 0.001 0.000 1.012 133 A CB -2.087 16.915 19.000 0.004 0.000 1.147 133 A HN 3.185 nan 8.150 nan 0.000 0.861 134 G N -1.895 106.890 108.800 -0.026 0.000 2.690 134 G HA2 -0.378 3.582 3.960 0.000 0.000 0.334 134 G HA3 -0.378 3.582 3.960 0.000 0.000 0.334 134 G C 1.273 176.095 174.900 -0.129 0.000 1.250 134 G CA 1.682 46.745 45.100 -0.061 0.000 0.994 134 G HN 1.582 nan 8.290 nan 0.000 0.549 135 T N 1.390 115.871 114.554 -0.121 0.000 3.054 135 T HA 0.368 4.718 4.350 0.000 0.000 0.259 135 T C 2.122 176.735 174.700 -0.145 0.000 1.092 135 T CA 2.039 64.021 62.100 -0.197 0.000 1.121 135 T CB -0.480 68.221 68.868 -0.280 0.000 0.912 135 T HN 2.340 nan 8.240 nan 0.000 0.489 136 G N 1.718 110.478 108.800 -0.066 0.000 2.179 136 G HA2 -0.215 3.746 3.960 0.000 0.000 0.260 136 G HA3 -0.215 3.746 3.960 0.000 0.000 0.260 136 G C 0.020 174.940 174.900 0.033 0.000 0.977 136 G CA -0.217 44.873 45.100 -0.017 0.000 0.641 136 G HN 0.483 nan 8.290 nan 0.000 0.533 137 N N 1.418 120.136 118.700 0.030 0.000 2.361 137 N HA 0.539 5.279 4.740 0.000 0.000 0.302 137 N C -2.428 173.170 175.510 0.147 0.000 1.074 137 N CA -1.157 51.968 53.050 0.125 0.000 0.850 137 N CB 2.543 41.132 38.487 0.171 0.000 1.228 137 N HN 0.148 nan 8.380 nan 0.000 0.491 138 P HA 0.211 nan 4.420 nan 0.000 0.275 138 P C -0.219 177.000 177.300 -0.134 0.000 1.266 138 P CA -0.090 62.819 63.100 -0.319 0.000 0.793 138 P CB 0.487 31.721 31.700 -0.777 0.000 1.074 139 F N -5.042 114.878 119.950 -0.051 0.000 2.973 139 F HA -0.212 4.315 4.527 0.000 0.000 0.299 139 F C 0.053 175.644 175.800 -0.348 0.000 0.737 139 F CA 0.785 58.675 58.000 -0.184 0.000 1.151 139 F CB -2.852 36.001 39.000 -0.246 0.000 1.440 139 F HN 0.068 nan 8.300 nan 0.000 0.367 140 F N -0.627 119.356 119.950 0.055 0.000 2.520 140 F HA 0.557 5.084 4.527 0.000 0.000 0.322 140 F C 0.705 176.507 175.800 0.003 0.000 1.103 140 F CA -0.974 57.049 58.000 0.037 0.000 0.926 140 F CB 1.732 40.745 39.000 0.022 0.000 1.154 140 F HN -0.174 nan 8.300 nan 0.000 0.453 141 T N 0.284 114.952 114.554 0.191 0.000 2.788 141 T HA 0.154 4.504 4.350 0.000 0.000 0.280 141 T C 1.284 176.040 174.700 0.094 0.000 0.984 141 T CA -0.153 62.010 62.100 0.106 0.000 0.972 141 T CB 1.045 69.963 68.868 0.083 0.000 1.039 141 T HN 0.717 nan 8.240 nan 0.000 0.530 142 T N 1.900 116.490 114.554 0.060 0.000 2.821 142 T HA -0.078 4.273 4.350 0.000 0.000 0.267 142 T C 1.438 176.168 174.700 0.051 0.000 1.046 142 T CA 1.188 63.315 62.100 0.046 0.000 1.139 142 T CB -0.370 68.522 68.868 0.039 0.000 0.871 142 T HN 0.594 nan 8.240 nan 0.000 0.454 143 D N 1.358 121.796 120.400 0.064 0.000 2.106 143 D HA -0.078 4.562 4.640 0.000 0.000 0.191 143 D C 2.468 178.814 176.300 0.075 0.000 0.997 143 D CA 1.233 55.278 54.000 0.075 0.000 0.834 143 D CB -0.486 40.367 40.800 0.088 0.000 0.956 143 D HN 0.262 nan 8.370 nan 0.000 0.448 144 S N 0.122 115.881 115.700 0.098 0.000 2.365 144 S HA -0.146 4.324 4.470 0.000 0.000 0.225 144 S C 2.147 176.750 174.600 0.005 0.000 1.039 144 S CA 1.401 59.657 58.200 0.094 0.000 1.033 144 S CB -0.816 62.513 63.200 0.215 0.000 0.887 144 S HN 0.443 nan 8.310 nan 0.000 0.447 145 G N 1.315 110.110 108.800 -0.007 0.000 2.440 145 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 145 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 145 G C 1.551 176.396 174.900 -0.093 0.000 1.154 145 G CA 1.062 46.113 45.100 -0.081 0.000 0.767 145 G HN 0.604 nan 8.290 nan 0.000 0.552 146 A N 1.045 123.851 122.820 -0.024 0.000 1.898 146 A HA 0.345 4.665 4.320 0.000 0.000 0.216 146 A C 2.830 180.403 177.584 -0.018 0.000 1.181 146 A CA 2.145 54.181 52.037 -0.001 0.000 0.620 146 A CB -0.788 18.238 19.000 0.043 0.000 0.819 146 A HN 0.785 nan 8.150 nan 0.000 0.442 147 A N -0.238 122.577 122.820 -0.008 0.000 1.877 147 A HA -0.074 4.246 4.320 0.000 0.000 0.216 147 A C 2.208 179.756 177.584 -0.059 0.000 1.186 147 A CA 1.485 53.516 52.037 -0.011 0.000 0.620 147 A CB -0.662 18.346 19.000 0.012 0.000 0.822 147 A HN 0.513 nan 8.150 nan 0.000 0.443 148 L N -0.997 120.165 121.223 -0.101 0.000 1.989 148 L HA -0.214 4.126 4.340 0.000 0.000 0.211 148 L C 2.805 179.554 176.870 -0.202 0.000 1.071 148 L CA 1.713 56.459 54.840 -0.156 0.000 0.749 148 L CB -0.399 41.530 42.059 -0.217 0.000 0.890 148 L HN 0.333 nan 8.230 nan 0.000 0.431 149 R N -0.102 120.223 120.500 -0.291 0.000 2.081 149 R HA -0.112 4.228 4.340 0.000 0.000 0.235 149 R C 2.157 178.362 176.300 -0.158 0.000 1.131 149 R CA 1.413 57.258 56.100 -0.425 0.000 0.960 149 R CB -1.048 28.866 30.300 -0.643 0.000 0.856 149 R HN 0.479 nan 8.270 nan 0.000 0.436 150 A N 1.098 123.882 122.820 -0.060 0.000 1.902 150 A HA -0.110 4.210 4.320 0.000 0.000 0.217 150 A C 2.338 179.926 177.584 0.007 0.000 1.181 150 A CA 1.183 53.229 52.037 0.015 0.000 0.623 150 A CB -0.496 18.518 19.000 0.024 0.000 0.818 150 A HN 0.203 nan 8.150 nan 0.000 0.443 151 I N -0.560 119.996 120.570 -0.023 0.000 2.179 151 I HA -0.274 3.896 4.170 0.000 0.000 0.242 151 I C 2.518 178.634 176.117 -0.001 0.000 1.088 151 I CA 1.699 62.987 61.300 -0.019 0.000 1.357 151 I CB -0.445 37.530 38.000 -0.042 0.000 1.051 151 I HN 0.414 nan 8.210 nan 0.000 0.409 152 E N 0.886 121.081 120.200 -0.008 0.000 2.077 152 E HA -0.207 4.143 4.350 0.000 0.000 0.193 152 E C 1.990 178.644 176.600 0.088 0.000 0.989 152 E CA 1.504 57.935 56.400 0.050 0.000 0.800 152 E CB -0.130 29.628 29.700 0.097 0.000 0.746 152 E HN 0.642 nan 8.360 nan 0.000 0.452 153 I N -2.927 117.704 120.570 0.102 0.000 3.735 153 I HA 0.292 4.462 4.170 0.000 0.000 0.310 153 I C 0.918 177.086 176.117 0.084 0.000 1.270 153 I CA 0.404 61.779 61.300 0.125 0.000 1.207 153 I CB -0.275 37.849 38.000 0.206 0.000 1.013 153 I HN 0.079 nan 8.210 nan 0.000 0.452 154 G N 2.150 110.985 108.800 0.058 0.000 2.305 154 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 154 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 154 G C 0.482 175.415 174.900 0.056 0.000 1.036 154 G CA 0.233 45.361 45.100 0.045 0.000 0.887 154 G HN 0.998 nan 8.290 nan 0.000 0.505 155 A N -0.582 122.275 122.820 0.061 0.000 2.520 155 A HA 0.434 4.754 4.320 0.000 0.000 0.235 155 A C 1.294 178.913 177.584 0.059 0.000 1.065 155 A CA 0.858 52.933 52.037 0.063 0.000 0.764 155 A CB 0.350 19.384 19.000 0.057 0.000 1.002 155 A HN 0.339 nan 8.150 nan 0.000 0.502 156 D N -0.635 119.811 120.400 0.077 0.000 2.333 156 D HA 0.182 4.823 4.640 0.000 0.000 0.208 156 D C -0.268 176.076 176.300 0.073 0.000 0.984 156 D CA 0.894 54.969 54.000 0.125 0.000 0.873 156 D CB 0.305 41.239 40.800 0.223 0.000 0.935 156 D HN 0.314 nan 8.370 nan 0.000 0.521 157 L N 0.635 121.833 121.223 -0.042 0.000 2.565 157 L HA 0.339 4.679 4.340 0.000 0.000 0.261 157 L C -1.983 174.814 176.870 -0.122 0.000 0.932 157 L CA -0.529 54.188 54.840 -0.205 0.000 0.878 157 L CB 2.313 43.984 42.059 -0.646 0.000 1.333 157 L HN -0.224 nan 8.230 nan 0.000 0.409 158 L N 5.450 126.627 121.223 -0.078 0.000 2.272 158 L HA 0.585 4.925 4.340 0.000 0.000 0.289 158 L C -1.218 175.636 176.870 -0.026 0.000 1.032 158 L CA -0.512 54.316 54.840 -0.021 0.000 0.810 158 L CB 0.998 43.072 42.059 0.025 0.000 1.205 158 L HN 0.667 nan 8.230 nan 0.000 0.422 159 L N 5.646 126.870 121.223 0.001 0.000 2.309 159 L HA 0.461 4.801 4.340 0.000 0.000 0.282 159 L C -0.267 176.736 176.870 0.221 0.000 1.036 159 L CA -0.384 54.501 54.840 0.075 0.000 0.806 159 L CB 1.529 43.591 42.059 0.005 0.000 1.220 159 L HN 0.521 nan 8.230 nan 0.000 0.429 160 K N 3.463 124.051 120.400 0.313 0.000 2.575 160 K HA 0.570 4.891 4.320 0.000 0.000 0.236 160 K C -0.706 175.951 176.600 0.095 0.000 0.976 160 K CA -0.507 55.897 56.287 0.194 0.000 0.985 160 K CB 1.358 33.935 32.500 0.128 0.000 1.198 160 K HN 0.661 nan 8.250 nan 0.000 0.464 161 A N 3.015 125.791 122.820 -0.073 0.000 2.488 161 A HA 0.371 4.691 4.320 0.000 0.000 0.249 161 A C -0.363 177.070 177.584 -0.252 0.000 1.083 161 A CA 0.271 52.015 52.037 -0.489 0.000 0.768 161 A CB 0.353 19.094 19.000 -0.431 0.000 1.017 161 A HN 0.723 nan 8.150 nan 0.000 0.496 162 T N 1.747 116.139 114.554 -0.269 0.000 2.865 162 T HA 0.362 4.712 4.350 0.000 0.000 0.294 162 T C 0.842 175.478 174.700 -0.107 0.000 1.119 162 T CA -0.932 61.093 62.100 -0.124 0.000 1.007 162 T CB 1.562 70.396 68.868 -0.056 0.000 1.225 162 T HN 0.570 nan 8.240 nan 0.000 0.515 163 K N 0.410 120.782 120.400 -0.047 0.000 2.032 163 K HA 0.017 4.337 4.320 0.000 0.000 0.209 163 K C 0.815 177.416 176.600 0.003 0.000 1.048 163 K CA 1.011 57.285 56.287 -0.022 0.000 0.927 163 K CB -0.350 32.151 32.500 0.003 0.000 0.712 163 K HN 0.351 nan 8.250 nan 0.000 0.441 164 V N 3.363 123.309 119.914 0.053 0.000 2.383 164 V HA 0.036 4.156 4.120 0.000 0.000 0.275 164 V C -0.139 176.013 176.094 0.097 0.000 1.036 164 V CA -1.038 61.332 62.300 0.116 0.000 0.889 164 V CB 1.301 33.312 31.823 0.313 0.000 0.985 164 V HN 0.138 nan 8.190 nan 0.000 0.459 165 D N 4.635 125.073 120.400 0.063 0.000 2.344 165 D HA 0.485 5.125 4.640 0.000 0.000 0.253 165 D C 0.436 176.805 176.300 0.116 0.000 1.255 165 D CA 1.531 55.575 54.000 0.074 0.000 0.894 165 D CB 0.556 41.396 40.800 0.066 0.000 1.067 165 D HN 0.990 nan 8.370 nan 0.000 0.492 166 G N 1.726 110.620 108.800 0.156 0.000 2.612 166 G HA2 -0.094 3.867 3.960 0.000 0.000 0.686 166 G HA3 -0.094 3.867 3.960 0.000 0.000 0.686 166 G C -0.868 174.174 174.900 0.236 0.000 1.274 166 G CA -0.443 44.763 45.100 0.175 0.000 0.849 166 G HN 0.486 nan 8.290 nan 0.000 0.595 167 V N 1.291 121.355 119.914 0.251 0.000 2.546 167 V HA 0.413 4.533 4.120 0.000 0.000 0.284 167 V C 0.673 177.032 176.094 0.441 0.000 1.050 167 V CA -0.476 62.014 62.300 0.317 0.000 0.981 167 V CB 1.024 32.977 31.823 0.217 0.000 0.990 167 V HN 0.599 nan 8.190 nan 0.000 0.474 168 Y N 2.298 122.683 120.300 0.142 0.000 2.597 168 Y HA -0.029 4.522 4.550 0.000 0.000 0.336 168 Y C 1.355 177.378 175.900 0.204 0.000 1.216 168 Y CA 0.351 58.525 58.100 0.122 0.000 1.463 168 Y CB 0.774 39.274 38.460 0.068 0.000 1.303 168 Y HN 0.865 nan 8.280 nan 0.000 0.576 169 D N 0.655 121.139 120.400 0.140 0.000 2.324 169 D HA 0.030 4.670 4.640 0.000 0.000 0.212 169 D C 0.999 177.373 176.300 0.123 0.000 0.984 169 D CA 0.827 54.859 54.000 0.053 0.000 0.885 169 D CB 0.438 41.101 40.800 -0.228 0.000 0.996 169 D HN 0.445 nan 8.370 nan 0.000 0.505 170 K N -1.140 119.332 120.400 0.120 0.000 3.668 170 K HA 0.322 4.642 4.320 0.000 0.000 0.305 170 K C -1.177 175.526 176.600 0.171 0.000 1.158 170 K CA -0.329 56.045 56.287 0.145 0.000 1.442 170 K CB 0.888 33.492 32.500 0.174 0.000 3.241 170 K HN -0.188 nan 8.250 nan 0.000 0.985 171 D N 1.121 121.496 120.400 -0.041 0.000 2.846 171 D HA 0.269 4.910 4.640 0.000 0.000 0.279 171 D C -2.645 173.005 176.300 -1.083 0.000 1.222 171 D CA -1.238 52.623 54.000 -0.231 0.000 0.769 171 D CB 1.309 42.037 40.800 -0.120 0.000 1.299 171 D HN 0.040 nan 8.370 nan 0.000 0.537 172 P HA -0.144 nan 4.420 nan 0.000 0.148 172 P C 0.397 177.564 177.300 -0.222 0.000 0.756 172 P CA 1.049 63.960 63.100 -0.315 0.000 1.236 172 P CB -0.393 30.979 31.700 -0.546 0.000 1.438 173 K N 0.498 120.753 120.400 -0.242 0.000 1.603 173 K HA 0.035 4.355 4.320 0.000 0.000 0.100 173 K C -0.232 176.359 176.600 -0.015 0.000 2.121 173 K CA -0.505 55.761 56.287 -0.035 0.000 0.922 173 K CB -0.553 31.932 32.500 -0.026 0.000 2.417 173 K HN 0.171 nan 8.250 nan 0.000 0.361 174 K N 0.687 121.097 120.400 0.017 0.000 2.173 174 K HA 0.031 4.351 4.320 0.000 0.000 0.323 174 K C -0.877 175.873 176.600 0.249 0.000 1.727 174 K CA 0.204 56.576 56.287 0.141 0.000 0.943 174 K CB -0.313 32.199 32.500 0.020 0.000 1.403 174 K HN 0.477 nan 8.250 nan 0.000 0.432 175 H N -1.033 118.027 119.070 -0.017 0.000 1.802 175 H HA -0.028 4.528 4.556 0.000 0.000 0.116 175 H C 0.619 175.927 175.328 -0.032 0.000 0.933 175 H CA 0.756 56.791 56.048 -0.021 0.000 0.417 175 H CB -0.964 28.781 29.762 -0.027 0.000 0.318 175 H HN 0.515 nan 8.280 nan 0.000 0.213 176 S N 1.036 116.446 115.700 -0.484 0.000 4.155 176 S HA -0.311 4.160 4.470 0.000 0.000 0.346 176 S C 0.324 174.599 174.600 -0.541 0.000 1.863 176 S CA 2.396 60.339 58.200 -0.429 0.000 4.245 176 S CB -2.055 61.043 63.200 -0.170 0.000 0.217 176 S HN 0.932 nan 8.310 nan 0.000 0.454 177 D N 2.807 123.008 120.400 -0.331 0.000 2.383 177 D HA 0.570 5.210 4.640 0.000 0.000 0.245 177 D C -0.317 175.842 176.300 -0.235 0.000 1.263 177 D CA 0.894 54.753 54.000 -0.234 0.000 0.936 177 D CB 0.474 41.196 40.800 -0.129 0.000 1.053 177 D HN 0.854 nan 8.370 nan 0.000 0.507 178 A N 3.037 125.707 122.820 -0.251 0.000 2.469 178 A HA 0.700 5.020 4.320 0.000 0.000 0.299 178 A C -1.323 176.168 177.584 -0.155 0.000 1.098 178 A CA -0.868 51.072 52.037 -0.161 0.000 0.737 178 A CB 2.236 21.168 19.000 -0.113 0.000 1.312 178 A HN 0.581 nan 8.150 nan 0.000 0.414 179 V N 2.087 121.897 119.914 -0.173 0.000 2.482 179 V HA 0.509 4.630 4.120 0.000 0.000 0.295 179 V C -0.410 175.519 176.094 -0.273 0.000 1.026 179 V CA -0.669 61.511 62.300 -0.200 0.000 0.856 179 V CB 1.338 33.042 31.823 -0.198 0.000 1.001 179 V HN 0.940 nan 8.190 nan 0.000 0.424 180 R N 5.326 125.726 120.500 -0.168 0.000 2.442 180 R HA 0.310 4.650 4.340 0.000 0.000 0.291 180 R C -1.007 175.222 176.300 -0.119 0.000 1.069 180 R CA -0.044 55.995 56.100 -0.102 0.000 1.022 180 R CB 0.502 30.802 30.300 -0.000 0.000 0.976 180 R HN 0.719 nan 8.270 nan 0.000 0.443 181 Y N 1.788 122.111 120.300 0.038 0.000 2.511 181 Y HA -0.124 4.426 4.550 0.000 0.000 0.332 181 Y C 1.456 177.377 175.900 0.035 0.000 1.177 181 Y CA 0.055 58.175 58.100 0.034 0.000 1.422 181 Y CB 0.378 38.860 38.460 0.036 0.000 1.271 181 Y HN 0.608 nan 8.280 nan 0.000 0.550 182 D N 0.680 121.181 120.400 0.169 0.000 2.075 182 D HA -0.091 4.549 4.640 0.000 0.000 0.196 182 D C 0.556 176.924 176.300 0.113 0.000 0.985 182 D CA 1.547 55.615 54.000 0.113 0.000 0.834 182 D CB 0.030 40.879 40.800 0.081 0.000 0.987 182 D HN 0.523 nan 8.370 nan 0.000 0.452 183 S N -0.946 114.819 115.700 0.108 0.000 2.632 183 S HA 0.741 5.211 4.470 0.000 0.000 0.289 183 S C -0.644 173.981 174.600 0.041 0.000 1.115 183 S CA -0.892 57.347 58.200 0.066 0.000 0.889 183 S CB 2.528 65.758 63.200 0.050 0.000 1.116 183 S HN 0.100 nan 8.310 nan 0.000 0.486 184 L N 0.162 121.375 121.223 -0.018 0.000 2.479 184 L HA 0.598 4.938 4.340 0.000 0.000 0.255 184 L C -0.522 176.301 176.870 -0.079 0.000 1.026 184 L CA -0.727 54.067 54.840 -0.077 0.000 0.842 184 L CB 2.605 44.577 42.059 -0.145 0.000 1.444 184 L HN 0.743 nan 8.230 nan 0.000 0.409 185 T N -0.953 113.563 114.554 -0.062 0.000 2.902 185 T HA 0.292 4.643 4.350 0.000 0.000 0.283 185 T C 0.609 175.315 174.700 0.009 0.000 1.009 185 T CA -0.052 62.039 62.100 -0.014 0.000 1.051 185 T CB 0.922 69.808 68.868 0.031 0.000 0.999 185 T HN 0.341 nan 8.240 nan 0.000 0.474 186 Y N 1.027 121.362 120.300 0.058 0.000 2.207 186 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 186 Y C 2.433 178.435 175.900 0.170 0.000 1.156 186 Y CA 1.395 59.563 58.100 0.113 0.000 1.182 186 Y CB 0.140 38.554 38.460 -0.077 0.000 0.979 186 Y HN 0.655 nan 8.280 nan 0.000 0.521 187 D N -0.503 120.034 120.400 0.228 0.000 2.277 187 D HA -0.101 4.539 4.640 0.000 0.000 0.208 187 D C 1.637 177.989 176.300 0.086 0.000 0.962 187 D CA 0.805 54.893 54.000 0.146 0.000 0.865 187 D CB -0.025 40.833 40.800 0.097 0.000 0.939 187 D HN 0.542 nan 8.370 nan 0.000 0.510 188 E N 0.337 120.568 120.200 0.052 0.000 2.107 188 E HA -0.079 4.271 4.350 0.000 0.000 0.191 188 E C 2.261 178.832 176.600 -0.048 0.000 0.982 188 E CA 0.320 56.711 56.400 -0.016 0.000 0.809 188 E CB 0.322 29.985 29.700 -0.062 0.000 0.756 188 E HN 0.009 nan 8.360 nan 0.000 0.459 189 V N 1.254 121.156 119.914 -0.019 0.000 2.427 189 V HA -0.239 3.881 4.120 0.000 0.000 0.248 189 V C 2.122 178.181 176.094 -0.059 0.000 1.051 189 V CA 1.436 63.695 62.300 -0.069 0.000 1.048 189 V CB -0.279 31.522 31.823 -0.036 0.000 0.666 189 V HN 0.271 nan 8.190 nan 0.000 0.456 190 I N -0.944 119.654 120.570 0.046 0.000 2.353 190 I HA -0.246 3.925 4.170 0.000 0.000 0.248 190 I C 2.375 178.499 176.117 0.013 0.000 1.119 190 I CA 1.621 62.948 61.300 0.045 0.000 1.417 190 I CB -0.205 37.880 38.000 0.142 0.000 1.078 190 I HN 0.322 nan 8.210 nan 0.000 0.421 191 M N 0.606 120.215 119.600 0.016 0.000 2.062 191 M HA -0.256 4.224 4.480 0.000 0.000 0.259 191 M C 2.100 178.395 176.300 -0.008 0.000 1.076 191 M CA 1.923 57.227 55.300 0.006 0.000 1.122 191 M CB -0.112 32.494 32.600 0.010 0.000 1.312 191 M HN 0.087 nan 8.290 nan 0.000 0.412 192 Q N 0.231 120.017 119.800 -0.023 0.000 2.541 192 Q HA 0.069 4.409 4.340 0.000 0.000 0.215 192 Q C 0.849 176.834 176.000 -0.025 0.000 0.977 192 Q CA 0.565 56.356 55.803 -0.020 0.000 0.934 192 Q CB -0.285 28.431 28.738 -0.037 0.000 0.988 192 Q HN 0.881 nan 8.270 nan 0.000 0.521 193 G N 1.131 109.906 108.800 -0.042 0.000 2.249 193 G HA2 -0.287 3.674 3.960 0.000 0.000 0.273 193 G HA3 -0.287 3.674 3.960 0.000 0.000 0.273 193 G C -0.032 174.823 174.900 -0.076 0.000 1.036 193 G CA -0.037 45.030 45.100 -0.056 0.000 0.824 193 G HN 0.272 nan 8.290 nan 0.000 0.504 194 L N -0.719 120.445 121.223 -0.098 0.000 2.452 194 L HA 0.407 4.747 4.340 0.000 0.000 0.267 194 L C 0.778 177.542 176.870 -0.176 0.000 1.188 194 L CA -0.206 54.573 54.840 -0.101 0.000 0.821 194 L CB 0.574 42.577 42.059 -0.093 0.000 1.102 194 L HN 0.212 nan 8.230 nan 0.000 0.470 195 E N 0.898 120.996 120.200 -0.170 0.000 2.146 195 E HA 0.269 4.619 4.350 0.000 0.000 0.282 195 E C -0.081 176.396 176.600 -0.206 0.000 0.989 195 E CA -0.323 55.952 56.400 -0.209 0.000 0.799 195 E CB 1.962 31.547 29.700 -0.191 0.000 1.088 195 E HN 0.380 nan 8.360 nan 0.000 0.397 196 V N 3.242 123.005 119.914 -0.251 0.000 3.264 196 V HA 0.243 4.364 4.120 0.000 0.000 0.217 196 V C 0.381 176.439 176.094 -0.059 0.000 1.236 196 V CA 0.370 62.578 62.300 -0.154 0.000 1.287 196 V CB 0.232 31.944 31.823 -0.187 0.000 1.241 196 V HN 0.574 nan 8.190 nan 0.000 0.518 197 M N 0.327 119.896 119.600 -0.052 0.000 2.788 197 M HA 0.407 4.888 4.480 0.000 0.000 0.291 197 M C -1.244 175.057 176.300 0.002 0.000 1.213 197 M CA -0.802 54.529 55.300 0.051 0.000 0.768 197 M CB 1.549 34.273 32.600 0.207 0.000 1.766 197 M HN 0.398 nan 8.290 nan 0.000 0.460 198 D N -0.011 120.419 120.400 0.050 0.000 2.344 198 D HA 0.115 4.755 4.640 0.000 0.000 0.244 198 D C 0.262 176.611 176.300 0.082 0.000 1.134 198 D CA -0.171 53.847 54.000 0.031 0.000 0.930 198 D CB 1.074 41.894 40.800 0.033 0.000 1.175 198 D HN 0.588 nan 8.370 nan 0.000 0.437 199 T N 1.511 116.096 114.554 0.052 0.000 2.592 199 T HA -0.258 4.093 4.350 0.000 0.000 0.267 199 T C 1.974 176.762 174.700 0.147 0.000 1.060 199 T CA 2.474 64.631 62.100 0.095 0.000 1.167 199 T CB -0.637 68.258 68.868 0.045 0.000 0.863 199 T HN 0.685 nan 8.240 nan 0.000 0.431 200 A N 1.681 124.564 122.820 0.105 0.000 1.883 200 A HA 0.080 4.400 4.320 0.000 0.000 0.217 200 A C 2.733 180.413 177.584 0.159 0.000 1.186 200 A CA 2.244 54.356 52.037 0.126 0.000 0.624 200 A CB -1.324 17.747 19.000 0.118 0.000 0.822 200 A HN 0.586 nan 8.150 nan 0.000 0.444 201 A N -1.743 121.182 122.820 0.174 0.000 1.933 201 A HA -0.050 4.270 4.320 0.000 0.000 0.218 201 A C 2.057 179.752 177.584 0.186 0.000 1.175 201 A CA 1.676 53.813 52.037 0.167 0.000 0.628 201 A CB -0.648 18.450 19.000 0.163 0.000 0.814 201 A HN 0.625 nan 8.150 nan 0.000 0.444 202 F N 0.550 120.544 119.950 0.072 0.000 2.206 202 F HA 0.091 4.619 4.527 0.000 0.000 0.298 202 F C 2.505 178.343 175.800 0.064 0.000 1.090 202 F CA 0.789 58.852 58.000 0.104 0.000 1.323 202 F CB -0.311 38.753 39.000 0.107 0.000 1.028 202 F HN 0.240 nan 8.300 nan 0.000 0.492 203 A N 0.066 122.947 122.820 0.102 0.000 1.930 203 A HA -0.151 4.169 4.320 0.000 0.000 0.217 203 A C 2.081 179.591 177.584 -0.122 0.000 1.175 203 A CA 1.635 53.652 52.037 -0.033 0.000 0.627 203 A CB -1.172 17.852 19.000 0.039 0.000 0.815 203 A HN 0.455 nan 8.150 nan 0.000 0.443 204 L N -0.195 120.995 121.223 -0.055 0.000 2.017 204 L HA -0.053 4.287 4.340 0.000 0.000 0.208 204 L C 2.629 179.415 176.870 -0.140 0.000 1.073 204 L CA 2.238 57.037 54.840 -0.069 0.000 0.745 204 L CB -0.824 41.227 42.059 -0.013 0.000 0.894 204 L HN 0.330 nan 8.230 nan 0.000 0.432 205 A N -0.250 122.473 122.820 -0.161 0.000 1.858 205 A HA -0.239 4.082 4.320 0.000 0.000 0.216 205 A C 2.559 179.842 177.584 -0.501 0.000 1.190 205 A CA 1.802 53.715 52.037 -0.208 0.000 0.617 205 A CB -0.771 18.183 19.000 -0.077 0.000 0.827 205 A HN 0.498 nan 8.150 nan 0.000 0.443 206 R N -0.109 119.851 120.500 -0.899 0.000 2.096 206 R HA -0.209 4.132 4.340 0.000 0.000 0.240 206 R C 1.323 177.231 176.300 -0.654 0.000 1.139 206 R CA 2.213 57.491 56.100 -1.370 0.000 0.952 206 R CB -0.649 28.978 30.300 -1.122 0.000 0.854 206 R HN 0.464 nan 8.270 nan 0.000 0.436 207 D N -0.305 119.862 120.400 -0.388 0.000 2.265 207 D HA -0.071 4.569 4.640 0.000 0.000 0.208 207 D C 0.976 177.166 176.300 -0.184 0.000 0.977 207 D CA 1.117 54.980 54.000 -0.228 0.000 0.871 207 D CB 0.066 40.777 40.800 -0.149 0.000 0.925 207 D HN 0.116 nan 8.370 nan 0.000 0.485 208 S N -0.015 115.565 115.700 -0.199 0.000 2.602 208 S HA 0.035 4.505 4.470 0.000 0.000 0.240 208 S C -0.410 174.116 174.600 -0.124 0.000 0.992 208 S CA -0.397 57.725 58.200 -0.130 0.000 0.971 208 S CB 0.407 63.551 63.200 -0.094 0.000 0.855 208 S HN 0.024 nan 8.310 nan 0.000 0.481 209 D N 1.656 121.936 120.400 -0.199 0.000 2.704 209 D HA -0.173 4.467 4.640 0.000 0.000 0.232 209 D C -0.402 175.895 176.300 -0.005 0.000 1.183 209 D CA 0.423 54.355 54.000 -0.113 0.000 0.647 209 D CB -1.125 39.650 40.800 -0.042 0.000 1.013 209 D HN 0.430 nan 8.370 nan 0.000 0.415 210 L N 0.863 122.076 121.223 -0.017 0.000 2.369 210 L HA 0.245 4.585 4.340 0.000 0.000 0.279 210 L C -1.783 175.167 176.870 0.133 0.000 1.108 210 L CA -1.373 53.494 54.840 0.045 0.000 0.852 210 L CB 0.667 42.736 42.059 0.017 0.000 1.169 210 L HN -0.134 nan 8.230 nan 0.000 0.452 211 P HA 0.123 nan 4.420 nan 0.000 0.271 211 P C -1.258 176.050 177.300 0.012 0.000 1.226 211 P CA -0.165 62.976 63.100 0.070 0.000 0.765 211 P CB 0.802 32.539 31.700 0.061 0.000 0.835 212 L N 1.521 122.745 121.223 0.002 0.000 2.356 212 L HA 0.705 5.045 4.340 0.000 0.000 0.277 212 L C -0.125 176.732 176.870 -0.023 0.000 0.996 212 L CA -0.981 53.856 54.840 -0.005 0.000 0.822 212 L CB 2.259 44.353 42.059 0.059 0.000 1.256 212 L HN 0.161 nan 8.230 nan 0.000 0.413 213 R N 3.977 124.455 120.500 -0.037 0.000 2.246 213 R HA 0.660 5.001 4.340 0.000 0.000 0.332 213 R C -1.167 175.215 176.300 0.138 0.000 0.974 213 R CA -0.462 55.631 56.100 -0.012 0.000 0.837 213 R CB 0.780 30.990 30.300 -0.150 0.000 1.145 213 R HN 0.867 nan 8.270 nan 0.000 0.467 214 I N 7.092 127.766 120.570 0.173 0.000 2.395 214 I HA 0.358 4.528 4.170 0.000 0.000 0.289 214 I C -0.142 176.186 176.117 0.351 0.000 1.023 214 I CA -0.201 61.247 61.300 0.246 0.000 1.350 214 I CB 0.578 38.668 38.000 0.150 0.000 1.409 214 I HN 0.632 nan 8.210 nan 0.000 0.507 215 F N 3.530 123.505 119.950 0.041 0.000 3.052 215 F HA 0.828 5.355 4.527 0.000 0.000 0.323 215 F C -0.698 175.128 175.800 0.043 0.000 1.178 215 F CA -1.013 57.012 58.000 0.042 0.000 0.892 215 F CB 1.340 40.358 39.000 0.030 0.000 1.416 215 F HN 0.354 nan 8.300 nan 0.000 0.488 216 G N 1.399 110.045 108.800 -0.257 0.000 2.609 216 G HA2 0.555 4.516 3.960 0.000 0.000 0.308 216 G HA3 0.555 4.516 3.960 0.000 0.000 0.308 216 G C -1.480 173.268 174.900 -0.253 0.000 1.369 216 G CA -1.027 43.849 45.100 -0.375 0.000 0.958 216 G HN 0.668 nan 8.290 nan 0.000 0.499 217 M N 3.442 122.834 119.600 -0.347 0.000 2.497 217 M HA 0.150 4.630 4.480 0.000 0.000 0.336 217 M C 1.346 177.642 176.300 -0.007 0.000 1.378 217 M CA -0.449 54.832 55.300 -0.033 0.000 1.375 217 M CB 0.855 33.449 32.600 -0.011 0.000 1.337 217 M HN 0.655 nan 8.290 nan 0.000 0.461 218 S N 1.709 117.430 115.700 0.034 0.000 2.541 218 S HA 0.092 4.562 4.470 0.000 0.000 0.219 218 S C 0.565 175.190 174.600 0.042 0.000 1.025 218 S CA -0.277 57.939 58.200 0.027 0.000 0.917 218 S CB -0.032 63.183 63.200 0.026 0.000 0.859 218 S HN 0.712 nan 8.310 nan 0.000 0.584 219 E N 3.464 123.697 120.200 0.056 0.000 2.242 219 E HA 0.405 4.755 4.350 0.000 0.000 0.275 219 E C -2.876 173.762 176.600 0.063 0.000 1.002 219 E CA -2.582 53.850 56.400 0.054 0.000 0.841 219 E CB 0.818 30.547 29.700 0.048 0.000 1.109 219 E HN 0.142 nan 8.360 nan 0.000 0.394 220 P HA 0.057 nan 4.420 nan 0.000 0.264 220 P C 0.486 177.813 177.300 0.044 0.000 1.229 220 P CA 0.841 63.975 63.100 0.056 0.000 0.780 220 P CB 0.544 32.286 31.700 0.071 0.000 0.808 221 G N 1.847 110.670 108.800 0.040 0.000 2.624 221 G HA2 -0.242 3.718 3.960 0.000 0.000 0.190 221 G HA3 -0.242 3.718 3.960 0.000 0.000 0.190 221 G C 0.876 175.808 174.900 0.054 0.000 1.008 221 G CA 0.048 45.171 45.100 0.038 0.000 0.731 221 G HN 0.305 nan 8.290 nan 0.000 0.478 222 V N 1.858 121.817 119.914 0.076 0.000 2.278 222 V HA -0.209 3.911 4.120 0.000 0.000 0.251 222 V C 2.713 178.835 176.094 0.048 0.000 1.062 222 V CA 2.209 64.566 62.300 0.095 0.000 1.038 222 V CB -0.572 31.360 31.823 0.181 0.000 0.646 222 V HN 0.398 nan 8.190 nan 0.000 0.447 223 L N -0.640 120.613 121.223 0.051 0.000 1.989 223 L HA -0.153 4.188 4.340 0.000 0.000 0.211 223 L C 2.384 179.231 176.870 -0.038 0.000 1.071 223 L CA 1.993 56.821 54.840 -0.020 0.000 0.749 223 L CB -1.177 40.895 42.059 0.021 0.000 0.890 223 L HN 0.302 nan 8.230 nan 0.000 0.431 224 L N -0.150 121.069 121.223 -0.006 0.000 2.012 224 L HA -0.257 4.084 4.340 0.000 0.000 0.210 224 L C 2.771 179.673 176.870 0.053 0.000 1.073 224 L CA 1.614 56.453 54.840 -0.003 0.000 0.748 224 L CB -0.523 41.562 42.059 0.043 0.000 0.891 224 L HN 0.372 nan 8.230 nan 0.000 0.431 225 R N -0.177 120.377 120.500 0.090 0.000 2.083 225 R HA -0.204 4.136 4.340 0.000 0.000 0.237 225 R C 2.224 178.570 176.300 0.077 0.000 1.137 225 R CA 1.795 57.966 56.100 0.117 0.000 0.951 225 R CB -0.462 29.883 30.300 0.075 0.000 0.851 225 R HN 0.407 nan 8.270 nan 0.000 0.434 226 I N 1.200 121.777 120.570 0.010 0.000 2.248 226 I HA -0.314 3.856 4.170 0.000 0.000 0.248 226 I C 2.245 178.402 176.117 0.067 0.000 1.107 226 I CA 1.427 62.725 61.300 -0.004 0.000 1.373 226 I CB -0.369 37.540 38.000 -0.151 0.000 1.055 226 I HN 0.192 nan 8.210 nan 0.000 0.418 227 L N -0.455 120.765 121.223 -0.004 0.000 2.141 227 L HA -0.179 4.161 4.340 0.000 0.000 0.209 227 L C 2.247 179.039 176.870 -0.129 0.000 1.094 227 L CA 0.984 55.804 54.840 -0.034 0.000 0.763 227 L CB -0.886 41.071 42.059 -0.170 0.000 0.908 227 L HN 0.355 nan 8.230 nan 0.000 0.437 228 H N 0.579 119.658 119.070 0.015 0.000 2.556 228 H HA 0.173 4.729 4.556 0.000 0.000 0.268 228 H C 0.852 176.167 175.328 -0.022 0.000 0.996 228 H CA 0.743 56.785 56.048 -0.011 0.000 1.157 228 H CB -0.169 29.589 29.762 -0.007 0.000 1.355 228 H HN 0.352 nan 8.280 nan 0.000 0.597 229 G N 0.226 109.068 108.800 0.071 0.000 3.402 229 G HA2 0.124 4.085 3.960 0.000 0.000 0.686 229 G HA3 0.124 4.085 3.960 0.000 0.000 0.686 229 G C -0.352 174.587 174.900 0.066 0.000 0.983 229 G CA -0.097 45.027 45.100 0.041 0.000 0.821 229 G HN 0.658 nan 8.290 nan 0.000 0.500 230 A N 2.134 124.996 122.820 0.071 0.000 3.065 230 A HA 0.966 5.286 4.320 0.000 0.000 0.293 230 A C -0.169 177.447 177.584 0.054 0.000 1.213 230 A CA -0.078 51.992 52.037 0.055 0.000 0.667 230 A CB 1.205 20.234 19.000 0.049 0.000 1.412 230 A HN 1.055 nan 8.150 nan 0.000 0.601 231 Q N 0.694 120.522 119.800 0.047 0.000 3.316 231 Q HA 0.340 4.680 4.340 0.000 0.000 0.295 231 Q C -1.468 174.563 176.000 0.052 0.000 0.805 231 Q CA 0.240 56.072 55.803 0.049 0.000 0.914 231 Q CB 0.606 29.373 28.738 0.048 0.000 1.514 231 Q HN 0.621 nan 8.270 nan 0.000 0.387 232 I N -0.006 120.591 120.570 0.046 0.000 2.365 232 I HA 0.496 4.666 4.170 0.000 0.000 0.291 232 I C 1.284 177.467 176.117 0.110 0.000 1.004 232 I CA 0.179 61.524 61.300 0.076 0.000 1.311 232 I CB 1.043 39.091 38.000 0.080 0.000 1.401 232 I HN 0.518 nan 8.210 nan 0.000 0.491 233 G N 5.495 114.380 108.800 0.141 0.000 2.550 233 G HA2 -0.215 3.745 3.960 0.000 0.000 0.277 233 G HA3 -0.215 3.745 3.960 0.000 0.000 0.277 233 G C -0.168 174.812 174.900 0.133 0.000 1.190 233 G CA -0.103 45.098 45.100 0.168 0.000 0.971 233 G HN 0.626 nan 8.290 nan 0.000 0.559 234 T N 0.658 115.297 114.554 0.142 0.000 2.876 234 T HA 0.627 4.977 4.350 0.000 0.000 0.289 234 T C -0.389 174.357 174.700 0.077 0.000 1.014 234 T CA -0.439 61.733 62.100 0.119 0.000 0.986 234 T CB 2.002 70.958 68.868 0.147 0.000 1.021 234 T HN 0.812 nan 8.240 nan 0.000 0.458 235 L N 3.505 124.759 121.223 0.052 0.000 2.298 235 L HA 0.658 4.998 4.340 0.000 0.000 0.284 235 L C -1.206 175.650 176.870 -0.023 0.000 1.013 235 L CA -0.747 54.103 54.840 0.016 0.000 0.824 235 L CB 0.884 42.964 42.059 0.035 0.000 1.221 235 L HN 0.428 nan 8.230 nan 0.000 0.418 236 V N 5.486 125.352 119.914 -0.081 0.000 2.435 236 V HA 0.575 4.696 4.120 0.000 0.000 0.290 236 V C -0.206 175.710 176.094 -0.298 0.000 1.030 236 V CA -0.300 61.864 62.300 -0.226 0.000 0.881 236 V CB 1.533 33.181 31.823 -0.292 0.000 0.983 236 V HN 0.884 nan 8.190 nan 0.000 0.445 237 Q N 2.936 122.574 119.800 -0.269 0.000 2.900 237 Q HA 0.521 4.861 4.340 0.000 0.000 0.297 237 Q C -0.424 175.638 176.000 0.103 0.000 0.889 237 Q CA 0.002 55.804 55.803 -0.001 0.000 0.777 237 Q CB 2.011 30.776 28.738 0.045 0.000 1.518 237 Q HN 1.485 nan 8.270 nan 0.000 0.430 238 G N 1.620 110.529 108.800 0.182 0.000 2.728 238 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 238 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 238 G C -0.889 174.105 174.900 0.155 0.000 1.337 238 G CA 0.026 45.203 45.100 0.129 0.000 0.861 238 G HN 0.667 nan 8.290 nan 0.000 0.597 239 R N 0.801 121.354 120.500 0.089 0.000 2.710 239 R HA 0.519 4.859 4.340 0.000 0.000 0.301 239 R C 0.857 177.204 176.300 0.078 0.000 1.331 239 R CA 1.934 58.074 56.100 0.067 0.000 0.996 239 R CB -1.124 29.195 30.300 0.032 0.000 1.075 239 R HN 2.134 nan 8.270 nan 0.000 0.500 240 S N 0.000 115.769 115.700 0.115 0.000 2.498 240 S HA 0.000 4.470 4.470 0.000 0.000 0.327 240 S CA 0.000 nan 58.200 nan 0.000 1.107 240 S CB 0.000 nan 63.200 nan 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517