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 3g5k_1_D DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.308 175.328 -0.033 0.000 0.993 3 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 M N 2.613 122.233 119.600 0.032 0.000 2.383 4 M HA 0.476 4.956 4.480 0.000 0.000 0.325 4 M C -0.078 176.188 176.300 -0.057 0.000 1.092 4 M CA -0.576 54.699 55.300 -0.042 0.000 0.961 4 M CB 2.391 34.917 32.600 -0.125 0.000 1.672 4 M HN 0.677 nan 8.290 nan 0.000 0.438 5 S N 1.265 116.912 115.700 -0.088 0.000 2.810 5 S HA 0.816 5.286 4.470 0.000 0.000 0.315 5 S C -1.042 173.448 174.600 -0.183 0.000 1.138 5 S CA -0.799 57.383 58.200 -0.031 0.000 0.889 5 S CB 1.478 64.718 63.200 0.065 0.000 1.236 5 S HN 0.466 nan 8.310 nan 0.000 0.548 6 F N 0.674 120.652 119.950 0.046 0.000 2.480 6 F HA 0.713 5.241 4.527 0.000 0.000 0.329 6 F C 0.603 176.452 175.800 0.082 0.000 1.091 6 F CA -0.292 57.740 58.000 0.054 0.000 0.972 6 F CB 2.408 41.431 39.000 0.039 0.000 1.150 6 F HN 0.562 nan 8.300 nan 0.000 0.467 7 S N 0.209 116.060 115.700 0.252 0.000 2.568 7 S HA 0.606 5.076 4.470 0.000 0.000 0.293 7 S C -1.427 173.353 174.600 0.300 0.000 1.089 7 S CA -0.784 57.554 58.200 0.230 0.000 0.945 7 S CB 1.595 64.864 63.200 0.114 0.000 1.077 7 S HN 0.754 nan 8.310 nan 0.000 0.485 8 H N -2.062 117.064 119.070 0.093 0.000 2.930 8 H HA 0.749 5.305 4.556 0.000 0.000 0.371 8 H C -1.523 173.843 175.328 0.064 0.000 1.169 8 H CA -1.166 54.932 56.048 0.084 0.000 1.157 8 H CB 0.551 30.361 29.762 0.080 0.000 1.789 8 H HN 0.299 nan 8.280 nan 0.000 0.547 9 V N 2.693 122.607 119.914 0.001 0.000 2.406 9 V HA 0.084 4.204 4.120 0.000 0.000 0.272 9 V C 0.447 176.508 176.094 -0.055 0.000 1.043 9 V CA -0.650 61.606 62.300 -0.073 0.000 0.915 9 V CB 0.449 32.281 31.823 0.016 0.000 0.988 9 V HN 0.910 nan 8.190 nan 0.000 0.466 10 C N 5.679 124.892 119.300 -0.146 0.000 2.634 10 C HA 0.190 4.650 4.460 0.000 0.000 0.417 10 C C 0.613 175.646 174.990 0.071 0.000 1.334 10 C CA -0.556 58.449 59.018 -0.021 0.000 1.829 10 C CB -0.492 27.228 27.740 -0.033 0.000 2.665 10 C HN 0.754 nan 8.230 nan 0.000 0.614 11 Q N 1.208 121.077 119.800 0.115 0.000 2.248 11 Q HA 0.416 4.757 4.340 0.000 0.000 0.263 11 Q C -0.095 175.972 176.000 0.113 0.000 1.007 11 Q CA -0.637 55.245 55.803 0.131 0.000 0.877 11 Q CB 1.620 30.445 28.738 0.144 0.000 1.315 11 Q HN 0.637 nan 8.270 nan 0.000 0.454 12 V N 1.139 121.124 119.914 0.119 0.000 2.617 12 V HA 0.299 4.419 4.120 0.000 0.000 0.304 12 V C 1.040 177.168 176.094 0.056 0.000 1.040 12 V CA 2.392 64.740 62.300 0.081 0.000 1.149 12 V CB -0.058 31.806 31.823 0.067 0.000 0.914 12 V HN 1.054 nan 8.190 nan 0.000 0.487 13 G N 4.491 113.314 108.800 0.039 0.000 2.481 13 G HA2 -0.180 3.780 3.960 0.000 0.000 0.200 13 G HA3 -0.180 3.780 3.960 0.000 0.000 0.200 13 G C 0.167 175.090 174.900 0.037 0.000 1.012 13 G CA 0.113 45.231 45.100 0.031 0.000 0.676 13 G HN 0.872 nan 8.290 nan 0.000 0.488 14 D N 2.704 123.135 120.400 0.052 0.000 2.371 14 D HA 0.343 4.984 4.640 0.000 0.000 0.256 14 D C -0.179 176.146 176.300 0.042 0.000 1.193 14 D CA -1.310 52.722 54.000 0.053 0.000 0.881 14 D CB 1.736 42.577 40.800 0.068 0.000 1.143 14 D HN 0.206 nan 8.370 nan 0.000 0.473 15 P HA -0.152 nan 4.420 nan 0.000 0.222 15 P C 1.582 178.899 177.300 0.029 0.000 1.147 15 P CA 0.220 63.335 63.100 0.025 0.000 0.790 15 P CB 0.394 32.106 31.700 0.020 0.000 0.780 16 V N 0.073 120.008 119.914 0.034 0.000 2.568 16 V HA -0.187 3.933 4.120 0.000 0.000 0.253 16 V C 2.277 178.395 176.094 0.041 0.000 1.072 16 V CA 1.483 63.803 62.300 0.033 0.000 1.084 16 V CB -0.940 30.901 31.823 0.029 0.000 0.676 16 V HN 0.022 nan 8.190 nan 0.000 0.469 17 L N -0.906 120.348 121.223 0.051 0.000 2.554 17 L HA 0.088 4.428 4.340 0.000 0.000 0.226 17 L C 2.205 179.115 176.870 0.065 0.000 1.137 17 L CA 0.478 55.367 54.840 0.082 0.000 0.863 17 L CB -0.235 41.886 42.059 0.102 0.000 0.985 17 L HN 0.169 nan 8.230 nan 0.000 0.451 18 R N -0.311 120.211 120.500 0.036 0.000 2.404 18 R HA 0.240 4.580 4.340 0.000 0.000 0.237 18 R C 0.777 177.084 176.300 0.012 0.000 0.907 18 R CA -0.080 56.029 56.100 0.015 0.000 1.063 18 R CB 0.346 30.646 30.300 0.001 0.000 1.134 18 R HN 0.146 nan 8.270 nan 0.000 0.529 19 G N -0.551 108.261 108.800 0.020 0.000 2.599 19 G HA2 0.331 4.291 3.960 0.000 0.000 0.264 19 G HA3 0.331 4.291 3.960 0.000 0.000 0.264 19 G C -0.760 174.151 174.900 0.018 0.000 1.200 19 G CA -0.400 44.710 45.100 0.016 0.000 0.896 19 G HN -0.011 nan 8.290 nan 0.000 0.536 20 V N 1.194 121.117 119.914 0.014 0.000 2.364 20 V HA 0.493 4.613 4.120 0.000 0.000 0.272 20 V C 0.962 177.068 176.094 0.021 0.000 1.036 20 V CA -0.658 61.651 62.300 0.016 0.000 0.880 20 V CB 0.587 32.416 31.823 0.010 0.000 0.991 20 V HN 0.994 nan 8.190 nan 0.000 0.460 21 A N 4.763 127.599 122.820 0.027 0.000 2.498 21 A HA 0.644 4.964 4.320 0.000 0.000 0.239 21 A C 0.733 178.332 177.584 0.026 0.000 1.068 21 A CA 0.320 52.374 52.037 0.030 0.000 0.766 21 A CB 0.244 19.267 19.000 0.038 0.000 1.003 21 A HN 1.281 nan 8.150 nan 0.000 0.497 22 A N 4.075 126.910 122.820 0.024 0.000 2.351 22 A HA 0.653 4.973 4.320 0.000 0.000 0.257 22 A C -2.224 175.376 177.584 0.026 0.000 1.087 22 A CA -1.538 50.513 52.037 0.022 0.000 0.798 22 A CB -0.270 18.741 19.000 0.020 0.000 1.033 22 A HN 0.674 nan 8.150 nan 0.000 0.488 23 P HA 0.158 nan 4.420 nan 0.000 0.269 23 P C -0.392 176.925 177.300 0.027 0.000 1.215 23 P CA -0.108 63.009 63.100 0.029 0.000 0.780 23 P CB 0.386 32.101 31.700 0.026 0.000 0.898 24 V N 2.893 122.826 119.914 0.031 0.000 2.508 24 V HA 0.009 4.129 4.120 0.000 0.000 0.281 24 V C 1.037 177.145 176.094 0.023 0.000 1.041 24 V CA 0.124 62.441 62.300 0.028 0.000 1.016 24 V CB -0.418 31.424 31.823 0.031 0.000 0.984 24 V HN 0.504 nan 8.190 nan 0.000 0.478 25 E N 4.550 124.761 120.200 0.019 0.000 2.383 25 E HA 0.194 4.544 4.350 0.000 0.000 0.264 25 E C 0.798 177.407 176.600 0.015 0.000 1.050 25 E CA -0.470 55.939 56.400 0.016 0.000 0.896 25 E CB 0.968 30.676 29.700 0.014 0.000 0.982 25 E HN 0.443 nan 8.360 nan 0.000 0.424 26 R N 1.620 122.128 120.500 0.014 0.000 2.120 26 R HA -0.175 4.165 4.340 0.000 0.000 0.234 26 R C 2.071 178.377 176.300 0.009 0.000 1.123 26 R CA 1.142 57.249 56.100 0.012 0.000 0.975 26 R CB -0.356 29.950 30.300 0.011 0.000 0.866 26 R HN 0.583 nan 8.270 nan 0.000 0.446 27 A N 1.184 124.010 122.820 0.009 0.000 2.032 27 A HA -0.204 4.116 4.320 0.000 0.000 0.221 27 A C 1.907 179.495 177.584 0.007 0.000 1.165 27 A CA 1.328 53.369 52.037 0.007 0.000 0.645 27 A CB -0.214 18.790 19.000 0.007 0.000 0.807 27 A HN 0.282 nan 8.150 nan 0.000 0.453 28 Q N -0.796 119.009 119.800 0.009 0.000 2.424 28 Q HA 0.193 4.533 4.340 0.000 0.000 0.204 28 Q C 0.052 176.056 176.000 0.007 0.000 0.933 28 Q CA -0.028 55.780 55.803 0.008 0.000 0.929 28 Q CB -0.041 28.704 28.738 0.011 0.000 1.037 28 Q HN 0.641 nan 8.270 nan 0.000 0.511 29 L N 0.520 121.747 121.223 0.007 0.000 2.499 29 L HA 0.044 4.384 4.340 0.000 0.000 0.273 29 L C 1.344 178.214 176.870 -0.000 0.000 1.195 29 L CA 0.769 55.611 54.840 0.004 0.000 0.882 29 L CB 0.071 42.133 42.059 0.005 0.000 1.133 29 L HN 0.382 nan 8.230 nan 0.000 0.483 30 G N 2.142 110.940 108.800 -0.003 0.000 2.189 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 30 G C 0.568 175.465 174.900 -0.005 0.000 0.975 30 G CA 0.043 45.139 45.100 -0.006 0.000 0.644 30 G HN 1.025 nan 8.290 nan 0.000 0.537 31 G N 0.076 108.874 108.800 -0.002 0.000 2.537 31 G HA2 0.594 4.554 3.960 0.000 0.000 0.273 31 G HA3 0.594 4.554 3.960 0.000 0.000 0.273 31 G C -0.323 174.576 174.900 -0.003 0.000 1.189 31 G CA -0.188 44.911 45.100 -0.002 0.000 0.881 31 G HN 0.116 nan 8.290 nan 0.000 0.535 32 P HA -0.092 nan 4.420 nan 0.000 0.218 32 P C 1.246 178.545 177.300 -0.002 0.000 1.149 32 P CA 1.084 64.181 63.100 -0.005 0.000 0.817 32 P CB 0.373 32.069 31.700 -0.007 0.000 0.785 33 E N -0.493 119.708 120.200 0.001 0.000 2.047 33 E HA -0.149 4.201 4.350 0.000 0.000 0.191 33 E C 1.997 178.601 176.600 0.007 0.000 0.987 33 E CA 0.523 56.926 56.400 0.005 0.000 0.799 33 E CB -0.452 29.253 29.700 0.008 0.000 0.752 33 E HN -0.040 nan 8.360 nan 0.000 0.449 34 L N 1.538 122.765 121.223 0.007 0.000 2.079 34 L HA -0.218 4.122 4.340 0.000 0.000 0.210 34 L C 2.396 179.269 176.870 0.006 0.000 1.081 34 L CA 1.956 56.802 54.840 0.009 0.000 0.752 34 L CB -0.597 41.467 42.059 0.008 0.000 0.896 34 L HN 0.221 nan 8.230 nan 0.000 0.433 35 Q N -0.725 119.075 119.800 0.001 0.000 2.119 35 Q HA -0.252 4.088 4.340 0.000 0.000 0.201 35 Q C 2.438 178.437 176.000 -0.002 0.000 0.972 35 Q CA 1.522 57.323 55.803 -0.003 0.000 0.847 35 Q CB -0.172 28.561 28.738 -0.008 0.000 0.903 35 Q HN 0.539 nan 8.270 nan 0.000 0.433 36 R N 0.023 120.523 120.500 -0.001 0.000 2.092 36 R HA -0.149 4.191 4.340 0.000 0.000 0.231 36 R C 2.314 178.618 176.300 0.008 0.000 1.119 36 R CA 1.144 57.245 56.100 0.001 0.000 0.970 36 R CB -0.219 30.082 30.300 0.001 0.000 0.864 36 R HN 0.358 nan 8.270 nan 0.000 0.440 37 L N 0.981 122.211 121.223 0.011 0.000 2.027 37 L HA -0.137 4.203 4.340 0.000 0.000 0.206 37 L C 2.369 179.249 176.870 0.016 0.000 1.074 37 L CA 2.606 57.455 54.840 0.015 0.000 0.745 37 L CB -0.912 41.157 42.059 0.017 0.000 0.898 37 L HN 0.369 nan 8.230 nan 0.000 0.433 38 T N -2.896 111.667 114.554 0.014 0.000 2.821 38 T HA -0.270 4.080 4.350 0.000 0.000 0.267 38 T C 1.829 176.538 174.700 0.014 0.000 1.046 38 T CA 1.473 63.583 62.100 0.017 0.000 1.139 38 T CB -0.614 68.261 68.868 0.012 0.000 0.871 38 T HN 0.624 nan 8.240 nan 0.000 0.454 39 Q N 0.553 120.358 119.800 0.008 0.000 2.119 39 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 39 Q C 2.588 178.594 176.000 0.010 0.000 0.972 39 Q CA 1.282 57.088 55.803 0.006 0.000 0.847 39 Q CB -0.145 28.594 28.738 0.000 0.000 0.903 39 Q HN 0.417 nan 8.270 nan 0.000 0.433 40 R N 0.478 120.985 120.500 0.012 0.000 2.075 40 R HA -0.034 4.306 4.340 0.000 0.000 0.232 40 R C 2.183 178.492 176.300 0.016 0.000 1.126 40 R CA 1.341 57.450 56.100 0.015 0.000 0.963 40 R CB -0.591 29.720 30.300 0.018 0.000 0.858 40 R HN 0.389 nan 8.270 nan 0.000 0.435 41 L N -0.631 120.603 121.223 0.018 0.000 2.046 41 L HA -0.161 4.179 4.340 0.000 0.000 0.208 41 L C 2.232 179.117 176.870 0.026 0.000 1.077 41 L CA 1.135 55.988 54.840 0.021 0.000 0.747 41 L CB -0.410 41.667 42.059 0.031 0.000 0.896 41 L HN 0.048 nan 8.230 nan 0.000 0.432 42 V N -0.447 119.483 119.914 0.026 0.000 2.407 42 V HA -0.330 3.790 4.120 0.000 0.000 0.248 42 V C 2.425 178.530 176.094 0.017 0.000 1.055 42 V CA 1.905 64.220 62.300 0.025 0.000 1.049 42 V CB -0.467 31.368 31.823 0.020 0.000 0.662 42 V HN 0.532 nan 8.190 nan 0.000 0.455 43 Q N -0.280 119.528 119.800 0.014 0.000 2.084 43 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 43 Q C 2.185 178.192 176.000 0.011 0.000 0.978 43 Q CA 2.197 58.006 55.803 0.010 0.000 0.844 43 Q CB -0.072 28.672 28.738 0.009 0.000 0.898 43 Q HN 0.504 nan 8.270 nan 0.000 0.426 44 V N 0.876 120.799 119.914 0.015 0.000 2.453 44 V HA -0.256 3.864 4.120 0.000 0.000 0.247 44 V C 2.325 178.430 176.094 0.018 0.000 1.048 44 V CA 1.787 64.098 62.300 0.018 0.000 1.049 44 V CB -0.539 31.295 31.823 0.018 0.000 0.672 44 V HN 0.527 nan 8.190 nan 0.000 0.457 45 M N -0.039 119.574 119.600 0.020 0.000 2.080 45 M HA -0.243 4.237 4.480 0.000 0.000 0.260 45 M C 2.467 178.776 176.300 0.015 0.000 1.068 45 M CA 2.015 57.329 55.300 0.023 0.000 1.109 45 M CB -0.182 32.439 32.600 0.036 0.000 1.342 45 M HN 0.170 nan 8.290 nan 0.000 0.405 46 R N -0.520 119.987 120.500 0.010 0.000 2.092 46 R HA -0.069 4.271 4.340 0.000 0.000 0.231 46 R C 2.247 178.547 176.300 0.001 0.000 1.119 46 R CA 1.466 57.567 56.100 0.002 0.000 0.970 46 R CB -0.335 29.964 30.300 -0.002 0.000 0.864 46 R HN 0.472 nan 8.270 nan 0.000 0.440 47 R N 0.215 120.717 120.500 0.004 0.000 2.091 47 R HA -0.052 4.288 4.340 0.000 0.000 0.238 47 R C 1.818 178.122 176.300 0.008 0.000 1.136 47 R CA 1.040 57.142 56.100 0.005 0.000 0.959 47 R CB -0.088 30.216 30.300 0.007 0.000 0.856 47 R HN 0.064 nan 8.270 nan 0.000 0.437 48 R N 0.702 121.210 120.500 0.013 0.000 2.310 48 R HA 0.110 4.450 4.340 0.000 0.000 0.202 48 R C 0.071 176.377 176.300 0.009 0.000 0.933 48 R CA 0.022 56.131 56.100 0.016 0.000 1.054 48 R CB 0.099 30.414 30.300 0.025 0.000 0.985 48 R HN 0.191 nan 8.270 nan 0.000 0.489 49 R N -0.458 120.043 120.500 0.003 0.000 3.525 49 R HA -0.152 4.188 4.340 0.000 0.000 0.276 49 R C 0.318 176.618 176.300 -0.001 0.000 1.116 49 R CA 1.045 57.142 56.100 -0.005 0.000 0.745 49 R CB -3.266 27.029 30.300 -0.009 0.000 1.185 49 R HN 0.468 nan 8.270 nan 0.000 0.454 50 C N -2.900 116.404 119.300 0.006 0.000 2.531 50 C HA 0.819 5.279 4.460 0.000 0.000 0.369 50 C C 2.023 177.024 174.990 0.018 0.000 1.258 50 C CA -0.224 58.801 59.018 0.011 0.000 1.876 50 C CB 2.031 29.778 27.740 0.012 0.000 2.256 50 C HN 0.291 nan 8.230 nan 0.000 0.510 51 V N -1.568 118.365 119.914 0.032 0.000 3.477 51 V HA 0.692 4.812 4.120 0.000 0.000 0.297 51 V C 0.465 176.634 176.094 0.125 0.000 1.433 51 V CA 0.697 63.032 62.300 0.059 0.000 1.052 51 V CB -0.465 31.410 31.823 0.086 0.000 0.895 51 V HN 1.638 nan 8.190 nan 0.000 0.438 52 G N 0.105 108.962 108.800 0.096 0.000 2.667 52 G HA2 0.661 4.621 3.960 0.000 0.000 0.294 52 G HA3 0.661 4.621 3.960 0.000 0.000 0.294 52 G C -2.322 172.641 174.900 0.105 0.000 1.467 52 G CA -0.577 44.608 45.100 0.142 0.000 0.852 52 G HN 0.376 nan 8.290 nan 0.000 0.521 53 L N 0.672 121.959 121.223 0.105 0.000 2.556 53 L HA 0.819 5.159 4.340 0.000 0.000 0.257 53 L C -0.176 176.716 176.870 0.037 0.000 0.955 53 L CA -0.382 54.485 54.840 0.044 0.000 0.850 53 L CB 2.331 44.404 42.059 0.024 0.000 1.398 53 L HN 1.105 nan 8.230 nan 0.000 0.412 54 S N 1.934 117.608 115.700 -0.043 0.000 2.600 54 S HA 0.812 5.282 4.470 0.000 0.000 0.300 54 S C 0.732 175.309 174.600 -0.038 0.000 1.087 54 S CA -0.134 58.057 58.200 -0.015 0.000 0.965 54 S CB 1.721 64.913 63.200 -0.013 0.000 1.089 54 S HN 1.046 nan 8.310 nan 0.000 0.496 55 A N 1.083 123.904 122.820 0.002 0.000 2.019 55 A HA 0.178 4.498 4.320 0.000 0.000 0.219 55 A C -0.809 176.762 177.584 -0.021 0.000 1.164 55 A CA 1.192 53.226 52.037 -0.005 0.000 0.644 55 A CB -1.928 17.083 19.000 0.018 0.000 0.805 55 A HN 0.709 nan 8.150 nan 0.000 0.449 56 P HA -0.137 nan 4.420 nan 0.000 0.222 56 P C 1.276 178.545 177.300 -0.052 0.000 1.147 56 P CA 1.114 64.205 63.100 -0.015 0.000 0.790 56 P CB -0.035 31.675 31.700 0.017 0.000 0.780 57 Q N -1.079 118.656 119.800 -0.108 0.000 2.369 57 Q HA 0.026 4.366 4.340 0.000 0.000 0.206 57 Q C 1.203 177.124 176.000 -0.132 0.000 0.963 57 Q CA 0.718 56.442 55.803 -0.132 0.000 0.894 57 Q CB -0.244 28.370 28.738 -0.207 0.000 0.965 57 Q HN 0.332 nan 8.270 nan 0.000 0.475 58 L N -0.671 120.486 121.223 -0.109 0.000 2.728 58 L HA 0.278 4.618 4.340 0.000 0.000 0.235 58 L C 0.793 177.594 176.870 -0.114 0.000 1.197 58 L CA 0.156 54.915 54.840 -0.135 0.000 0.992 58 L CB 0.068 42.087 42.059 -0.067 0.000 1.263 58 L HN 0.314 nan 8.230 nan 0.000 0.484 59 G N 0.239 108.988 108.800 -0.085 0.000 2.141 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 59 G C 0.027 174.928 174.900 0.002 0.000 0.982 59 G CA -0.076 45.007 45.100 -0.029 0.000 0.662 59 G HN 0.142 nan 8.290 nan 0.000 0.527 60 V N 2.284 122.197 119.914 -0.002 0.000 2.326 60 V HA 0.456 4.576 4.120 0.000 0.000 0.281 60 V C -1.681 174.422 176.094 0.014 0.000 1.015 60 V CA -1.275 61.031 62.300 0.011 0.000 0.823 60 V CB 2.005 33.835 31.823 0.011 0.000 1.009 60 V HN 0.174 nan 8.190 nan 0.000 0.436 61 P HA 0.295 nan 4.420 nan 0.000 0.220 61 P C -0.304 177.011 177.300 0.025 0.000 1.806 61 P CA -0.186 62.928 63.100 0.023 0.000 0.976 61 P CB 0.235 31.948 31.700 0.023 0.000 1.952 62 R N 0.938 121.455 120.500 0.027 0.000 2.837 62 R HA 0.326 4.666 4.340 0.000 0.000 0.271 62 R C 0.210 176.534 176.300 0.040 0.000 0.993 62 R CA -0.883 55.236 56.100 0.031 0.000 0.931 62 R CB 1.406 31.724 30.300 0.029 0.000 1.206 62 R HN 0.271 nan 8.270 nan 0.000 0.474 63 Q N 1.277 121.104 119.800 0.045 0.000 2.837 63 Q HA 0.301 4.641 4.340 0.000 0.000 0.235 63 Q C -0.648 175.396 176.000 0.073 0.000 1.348 63 Q CA -0.097 55.741 55.803 0.057 0.000 0.990 63 Q CB 0.545 29.316 28.738 0.054 0.000 1.570 63 Q HN 0.144 nan 8.270 nan 0.000 0.575 64 V N 2.991 122.950 119.914 0.075 0.000 2.841 64 V HA 0.591 4.711 4.120 0.000 0.000 0.310 64 V C -0.815 175.341 176.094 0.104 0.000 1.090 64 V CA -1.021 61.334 62.300 0.092 0.000 0.930 64 V CB 1.918 33.781 31.823 0.065 0.000 1.014 64 V HN 0.501 nan 8.190 nan 0.000 0.425 65 L N 1.956 123.269 121.223 0.149 0.000 2.469 65 L HA 1.136 5.476 4.340 0.000 0.000 0.256 65 L C -0.588 176.402 176.870 0.200 0.000 1.006 65 L CA -0.798 54.136 54.840 0.157 0.000 0.832 65 L CB 1.896 44.051 42.059 0.160 0.000 1.421 65 L HN 0.808 nan 8.230 nan 0.000 0.410 66 A N 1.880 124.806 122.820 0.178 0.000 2.413 66 A HA 0.991 5.311 4.320 0.000 0.000 0.307 66 A C -1.301 176.428 177.584 0.240 0.000 1.087 66 A CA -0.629 51.527 52.037 0.198 0.000 0.750 66 A CB 1.590 20.664 19.000 0.124 0.000 1.296 66 A HN 0.785 nan 8.150 nan 0.000 0.423 67 L N 0.656 122.064 121.223 0.309 0.000 2.431 67 L HA 0.762 5.102 4.340 0.000 0.000 0.266 67 L C -0.521 176.624 176.870 0.458 0.000 0.978 67 L CA -0.303 54.798 54.840 0.435 0.000 0.822 67 L CB 2.326 44.745 42.059 0.600 0.000 1.310 67 L HN 0.906 nan 8.230 nan 0.000 0.409 68 E N 2.966 123.367 120.200 0.335 0.000 2.388 68 E HA 0.414 4.764 4.350 0.000 0.000 0.289 68 E C -2.138 174.219 176.600 -0.404 0.000 0.944 68 E CA -0.707 55.689 56.400 -0.006 0.000 0.792 68 E CB 2.688 32.393 29.700 0.009 0.000 1.239 68 E HN 0.440 nan 8.360 nan 0.000 0.412 69 L N 5.938 126.578 121.223 -0.973 0.000 2.442 69 L HA 0.566 4.906 4.340 0.000 0.000 0.261 69 L C -2.850 173.774 176.870 -0.410 0.000 1.000 69 L CA -1.860 52.554 54.840 -0.711 0.000 0.882 69 L CB 1.250 42.696 42.059 -1.022 0.000 1.207 69 L HN 0.324 nan 8.230 nan 0.000 0.443 70 P HA 0.212 nan 4.420 nan 0.000 0.274 70 P C 0.311 177.545 177.300 -0.110 0.000 1.231 70 P CA -0.185 62.832 63.100 -0.139 0.000 0.790 70 P CB 0.916 32.560 31.700 -0.093 0.000 0.951 71 E N 2.688 122.842 120.200 -0.077 0.000 2.130 71 E HA -0.260 4.090 4.350 0.000 0.000 0.196 71 E C 1.800 178.365 176.600 -0.059 0.000 0.998 71 E CA 2.199 58.564 56.400 -0.058 0.000 0.806 71 E CB -0.868 28.809 29.700 -0.040 0.000 0.738 71 E HN 0.450 nan 8.360 nan 0.000 0.459 72 A N 0.347 123.133 122.820 -0.057 0.000 1.902 72 A HA -0.137 4.183 4.320 0.000 0.000 0.217 72 A C 2.299 179.847 177.584 -0.060 0.000 1.181 72 A CA 1.408 53.414 52.037 -0.052 0.000 0.623 72 A CB -0.722 18.252 19.000 -0.044 0.000 0.818 72 A HN 0.355 nan 8.150 nan 0.000 0.443 73 L N -0.734 120.449 121.223 -0.067 0.000 2.079 73 L HA -0.276 4.064 4.340 0.000 0.000 0.210 73 L C 2.698 179.513 176.870 -0.091 0.000 1.081 73 L CA 1.413 56.210 54.840 -0.072 0.000 0.752 73 L CB -0.683 41.336 42.059 -0.066 0.000 0.896 73 L HN 0.512 nan 8.230 nan 0.000 0.433 74 C N -0.686 118.557 119.300 -0.095 0.000 2.440 74 C HA -0.103 4.358 4.460 0.000 0.000 0.278 74 C C 2.841 177.768 174.990 -0.105 0.000 1.295 74 C CA 0.370 59.320 59.018 -0.113 0.000 1.738 74 C CB -0.963 26.726 27.740 -0.086 0.000 1.987 74 C HN 0.418 nan 8.230 nan 0.000 0.492 75 R N 0.596 121.049 120.500 -0.079 0.000 2.148 75 R HA -0.082 4.258 4.340 0.000 0.000 0.227 75 R C 1.980 178.237 176.300 -0.071 0.000 1.103 75 R CA 0.737 56.796 56.100 -0.068 0.000 0.983 75 R CB -0.221 30.048 30.300 -0.052 0.000 0.874 75 R HN 0.503 nan 8.270 nan 0.000 0.451 76 E N 0.247 120.401 120.200 -0.076 0.000 2.268 76 E HA -0.100 4.250 4.350 0.000 0.000 0.195 76 E C 0.192 176.737 176.600 -0.092 0.000 0.995 76 E CA 0.270 56.626 56.400 -0.074 0.000 0.836 76 E CB -0.224 29.436 29.700 -0.066 0.000 0.763 76 E HN 0.143 nan 8.360 nan 0.000 0.491 77 C N 2.942 122.168 119.300 -0.122 0.000 2.576 77 C HA 0.246 4.706 4.460 0.000 0.000 0.401 77 C C -2.156 172.760 174.990 -0.123 0.000 1.314 77 C CA -1.902 57.024 59.018 -0.153 0.000 1.855 77 C CB -0.184 27.415 27.740 -0.234 0.000 2.537 77 C HN 0.069 nan 8.230 nan 0.000 0.578 78 P HA 0.117 nan 4.420 nan 0.000 0.267 78 P C -1.868 175.380 177.300 -0.087 0.000 1.200 78 P CA -0.971 62.081 63.100 -0.080 0.000 0.772 78 P CB 0.129 31.790 31.700 -0.065 0.000 0.855 79 P HA -0.090 nan 4.420 nan 0.000 0.217 79 P C 1.287 178.550 177.300 -0.062 0.000 1.150 79 P CA 1.558 64.620 63.100 -0.063 0.000 0.832 79 P CB 0.235 31.909 31.700 -0.042 0.000 0.787 80 R N -0.083 120.387 120.500 -0.049 0.000 2.090 80 R HA -0.089 4.251 4.340 0.000 0.000 0.228 80 R C 2.699 178.966 176.300 -0.055 0.000 1.110 80 R CA 1.137 57.215 56.100 -0.037 0.000 0.973 80 R CB -0.511 29.778 30.300 -0.018 0.000 0.869 80 R HN 0.272 nan 8.270 nan 0.000 0.440 81 Q N 0.900 120.650 119.800 -0.084 0.000 2.119 81 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 81 Q C 2.140 177.997 176.000 -0.238 0.000 0.972 81 Q CA 1.312 57.031 55.803 -0.141 0.000 0.847 81 Q CB 0.043 28.690 28.738 -0.152 0.000 0.903 81 Q HN 0.177 nan 8.270 nan 0.000 0.433 82 R N -0.393 119.981 120.500 -0.210 0.000 2.096 82 R HA -0.114 4.226 4.340 0.000 0.000 0.235 82 R C 2.021 178.214 176.300 -0.179 0.000 1.127 82 R CA 1.255 57.210 56.100 -0.242 0.000 0.968 82 R CB -0.218 29.979 30.300 -0.173 0.000 0.861 82 R HN 0.333 nan 8.270 nan 0.000 0.440 83 A N 0.650 123.406 122.820 -0.105 0.000 1.930 83 A HA -0.025 4.295 4.320 0.000 0.000 0.215 83 A C 2.112 179.679 177.584 -0.028 0.000 1.176 83 A CA 0.670 52.677 52.037 -0.051 0.000 0.632 83 A CB -0.292 18.695 19.000 -0.022 0.000 0.819 83 A HN 0.301 nan 8.150 nan 0.000 0.445 84 L N -0.985 120.216 121.223 -0.036 0.000 2.093 84 L HA -0.132 4.208 4.340 0.000 0.000 0.208 84 L C 2.630 179.520 176.870 0.033 0.000 1.085 84 L CA 1.214 56.091 54.840 0.062 0.000 0.755 84 L CB -0.324 41.812 42.059 0.128 0.000 0.904 84 L HN 0.322 nan 8.230 nan 0.000 0.435 85 R N -0.308 120.013 120.500 -0.299 0.000 2.275 85 R HA 0.020 4.360 4.340 0.000 0.000 0.199 85 R C 0.096 176.351 176.300 -0.075 0.000 0.989 85 R CA 0.005 55.788 56.100 -0.528 0.000 1.016 85 R CB 0.062 29.700 30.300 -1.103 0.000 0.918 85 R HN 0.330 nan 8.270 nan 0.000 0.473 86 Q N 0.330 120.112 119.800 -0.030 0.000 2.460 86 Q HA -0.192 4.148 4.340 0.000 0.000 0.311 86 Q C -0.696 175.359 176.000 0.092 0.000 1.396 86 Q CA 0.537 56.377 55.803 0.062 0.000 0.838 86 Q CB -1.248 27.571 28.738 0.135 0.000 1.140 86 Q HN 0.409 nan 8.270 nan 0.000 0.415 87 M N 1.393 120.968 119.600 -0.042 0.000 2.063 87 M HA 0.209 4.689 4.480 0.000 0.000 0.348 87 M C -0.660 175.654 176.300 0.024 0.000 1.180 87 M CA 0.044 55.319 55.300 -0.041 0.000 1.059 87 M CB 0.641 32.983 32.600 -0.429 0.000 1.544 87 M HN -0.005 nan 8.290 nan 0.000 0.447 88 E N 6.404 126.696 120.200 0.152 0.000 2.293 88 E HA 0.590 4.941 4.350 0.000 0.000 0.270 88 E C -2.620 174.100 176.600 0.200 0.000 0.879 88 E CA -1.771 54.715 56.400 0.144 0.000 0.756 88 E CB 1.844 31.649 29.700 0.174 0.000 1.208 88 E HN 0.473 nan 8.360 nan 0.000 0.428 89 P HA 0.250 nan 4.420 nan 0.000 0.272 89 P C -0.622 176.774 177.300 0.159 0.000 1.223 89 P CA -0.076 63.033 63.100 0.015 0.000 0.784 89 P CB 0.183 31.872 31.700 -0.020 0.000 0.923 90 F N -0.591 119.413 119.950 0.090 0.000 2.631 90 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 90 F C -2.949 172.840 175.800 -0.019 0.000 1.097 90 F CA -2.934 55.091 58.000 0.042 0.000 0.952 90 F CB 1.019 40.083 39.000 0.107 0.000 1.307 90 F HN 0.100 nan 8.300 nan 0.000 0.450 91 P HA 0.238 nan 4.420 nan 0.000 0.278 91 P C -0.843 176.516 177.300 0.099 0.000 1.266 91 P CA -0.427 62.698 63.100 0.042 0.000 0.807 91 P CB 1.710 33.401 31.700 -0.015 0.000 1.094 92 L N 1.634 122.881 121.223 0.040 0.000 2.559 92 L HA 0.059 4.399 4.340 0.000 0.000 0.274 92 L C 0.227 177.111 176.870 0.024 0.000 1.205 92 L CA 1.056 55.934 54.840 0.062 0.000 0.907 92 L CB -0.499 41.572 42.059 0.021 0.000 1.153 92 L HN 0.308 nan 8.230 nan 0.000 0.490 93 R N 3.776 124.324 120.500 0.080 0.000 2.686 93 R HA 0.716 5.056 4.340 0.000 0.000 0.286 93 R C -1.512 174.814 176.300 0.043 0.000 0.969 93 R CA -1.004 55.084 56.100 -0.018 0.000 0.898 93 R CB 2.234 32.525 30.300 -0.015 0.000 1.183 93 R HN 0.473 nan 8.270 nan 0.000 0.456 94 V N 3.841 123.685 119.914 -0.116 0.000 2.448 94 V HA 0.500 4.620 4.120 0.000 0.000 0.295 94 V C -0.986 175.007 176.094 -0.168 0.000 1.025 94 V CA -0.608 61.681 62.300 -0.018 0.000 0.859 94 V CB 1.447 33.258 31.823 -0.020 0.000 0.988 94 V HN 0.538 nan 8.190 nan 0.000 0.431 95 F N 3.281 123.270 119.950 0.065 0.000 2.495 95 F HA 0.697 5.224 4.527 0.000 0.000 0.327 95 F C -0.024 175.806 175.800 0.049 0.000 1.103 95 F CA -0.754 57.283 58.000 0.062 0.000 0.949 95 F CB 2.175 41.224 39.000 0.081 0.000 1.142 95 F HN 0.161 nan 8.300 nan 0.000 0.457 96 V N 3.292 123.324 119.914 0.195 0.000 2.495 96 V HA 0.304 4.424 4.120 0.000 0.000 0.298 96 V C -0.478 175.697 176.094 0.135 0.000 1.031 96 V CA -1.290 61.086 62.300 0.127 0.000 0.871 96 V CB 1.612 33.474 31.823 0.065 0.000 0.988 96 V HN 0.820 nan 8.190 nan 0.000 0.432 97 N N 2.248 121.011 118.700 0.105 0.000 2.714 97 N HA -0.127 4.613 4.740 0.000 0.000 0.252 97 N C -2.249 173.321 175.510 0.100 0.000 1.014 97 N CA 0.587 53.688 53.050 0.085 0.000 0.735 97 N CB -1.203 37.323 38.487 0.065 0.000 0.924 97 N HN 0.537 nan 8.380 nan 0.000 0.540 98 P HA 0.304 nan 4.420 nan 0.000 0.276 98 P C -0.202 177.109 177.300 0.018 0.000 1.244 98 P CA -0.203 62.947 63.100 0.085 0.000 0.801 98 P CB 1.166 32.878 31.700 0.020 0.000 1.006 99 S N 0.751 116.446 115.700 -0.009 0.000 2.570 99 S HA 0.734 5.204 4.470 0.000 0.000 0.286 99 S C -0.971 173.590 174.600 -0.065 0.000 1.099 99 S CA -0.876 57.309 58.200 -0.025 0.000 0.913 99 S CB 1.417 64.613 63.200 -0.006 0.000 1.085 99 S HN 0.487 nan 8.310 nan 0.000 0.480 100 L N 1.231 122.413 121.223 -0.068 0.000 2.386 100 L HA 0.724 5.064 4.340 0.000 0.000 0.271 100 L C -0.926 175.891 176.870 -0.089 0.000 0.993 100 L CA -0.667 54.117 54.840 -0.095 0.000 0.819 100 L CB 1.702 43.709 42.059 -0.086 0.000 1.294 100 L HN 0.823 nan 8.230 nan 0.000 0.414 101 R N 3.376 123.810 120.500 -0.111 0.000 2.621 101 R HA 0.564 4.904 4.340 0.000 0.000 0.292 101 R C -1.378 174.816 176.300 -0.176 0.000 0.969 101 R CA -0.909 55.116 56.100 -0.126 0.000 0.887 101 R CB 2.467 32.707 30.300 -0.100 0.000 1.180 101 R HN 0.393 nan 8.270 nan 0.000 0.450 102 V N 4.871 124.632 119.914 -0.254 0.000 2.530 102 V HA 0.097 4.218 4.120 0.000 0.000 0.282 102 V C 1.275 177.212 176.094 -0.262 0.000 1.048 102 V CA 0.151 62.230 62.300 -0.369 0.000 0.997 102 V CB 1.213 32.592 31.823 -0.740 0.000 0.987 102 V HN 0.729 nan 8.190 nan 0.000 0.477 103 L N 1.960 123.060 121.223 -0.206 0.000 2.388 103 L HA 0.352 4.692 4.340 0.000 0.000 0.209 103 L C 0.503 177.302 176.870 -0.118 0.000 1.061 103 L CA 0.596 55.354 54.840 -0.137 0.000 0.834 103 L CB 0.320 42.316 42.059 -0.105 0.000 1.029 103 L HN 0.612 nan 8.230 nan 0.000 0.473 104 D N -0.475 119.858 120.400 -0.112 0.000 2.575 104 D HA 0.122 4.762 4.640 0.000 0.000 0.250 104 D C 0.407 176.686 176.300 -0.036 0.000 1.279 104 D CA -0.083 53.884 54.000 -0.055 0.000 0.925 104 D CB 1.653 42.448 40.800 -0.008 0.000 1.261 104 D HN -0.029 nan 8.370 nan 0.000 0.567 105 S N 2.905 118.575 115.700 -0.050 0.000 2.631 105 S HA 0.065 4.535 4.470 0.000 0.000 0.217 105 S C 1.002 175.750 174.600 0.247 0.000 0.958 105 S CA -0.477 57.736 58.200 0.020 0.000 0.920 105 S CB 0.062 63.210 63.200 -0.087 0.000 0.776 105 S HN 0.362 nan 8.310 nan 0.000 0.517 106 R N 1.792 122.379 120.500 0.146 0.000 2.623 106 R HA 0.316 4.656 4.340 0.000 0.000 0.271 106 R C -0.611 175.775 176.300 0.144 0.000 1.043 106 R CA -0.012 56.158 56.100 0.116 0.000 1.083 106 R CB -0.004 30.340 30.300 0.073 0.000 0.974 106 R HN 0.408 nan 8.270 nan 0.000 0.436 107 L N 4.295 125.561 121.223 0.072 0.000 2.325 107 L HA 0.520 4.860 4.340 0.000 0.000 0.279 107 L C -0.658 176.196 176.870 -0.027 0.000 1.054 107 L CA -1.095 53.740 54.840 -0.009 0.000 0.804 107 L CB 1.846 43.865 42.059 -0.067 0.000 1.200 107 L HN 0.394 nan 8.230 nan 0.000 0.436 108 V N 1.465 121.352 119.914 -0.045 0.000 2.638 108 V HA 0.440 4.560 4.120 0.000 0.000 0.306 108 V C -0.274 175.731 176.094 -0.147 0.000 1.052 108 V CA -0.456 61.798 62.300 -0.076 0.000 0.885 108 V CB 2.336 34.204 31.823 0.074 0.000 0.999 108 V HN 0.757 nan 8.190 nan 0.000 0.424 109 T N 5.349 119.704 114.554 -0.332 0.000 2.792 109 T HA 0.800 5.150 4.350 0.000 0.000 0.280 109 T C -1.083 173.283 174.700 -0.557 0.000 0.990 109 T CA -0.113 61.815 62.100 -0.286 0.000 0.960 109 T CB 0.716 69.465 68.868 -0.198 0.000 0.939 109 T HN 0.338 nan 8.240 nan 0.000 0.439 110 F N 2.199 122.221 119.950 0.120 0.000 2.685 110 F HA 0.516 5.043 4.527 -0.000 0.000 0.315 110 F C -2.519 173.379 175.800 0.164 0.000 1.126 110 F CA -2.413 55.699 58.000 0.186 0.000 0.950 110 F CB 1.512 40.747 39.000 0.392 0.000 1.360 110 F HN 0.284 nan 8.300 nan 0.000 0.469 111 P HA 0.280 nan 4.420 nan 0.000 0.275 111 P C -1.299 176.145 177.300 0.239 0.000 1.227 111 P CA -0.111 63.144 63.100 0.258 0.000 0.781 111 P CB 0.774 32.595 31.700 0.202 0.000 0.906 112 E N 0.418 120.667 120.200 0.081 0.000 2.369 112 E HA 0.710 5.060 4.350 0.000 0.000 0.270 112 E C -0.479 175.909 176.600 -0.354 0.000 0.909 112 E CA -1.001 55.337 56.400 -0.104 0.000 0.775 112 E CB 2.263 31.855 29.700 -0.180 0.000 1.270 112 E HN 0.503 nan 8.360 nan 0.000 0.445 113 G N -0.248 108.308 108.800 -0.407 0.000 2.730 113 G HA2 0.559 4.519 3.960 0.000 0.000 0.289 113 G HA3 0.559 4.519 3.960 0.000 0.000 0.289 113 G C -1.542 173.108 174.900 -0.417 0.000 1.341 113 G CA -0.426 44.368 45.100 -0.510 0.000 0.932 113 G HN 0.544 nan 8.290 nan 0.000 0.481 114 C N -0.065 119.160 119.300 -0.126 0.000 2.609 114 C HA 0.595 5.055 4.460 0.000 0.000 0.313 114 C C 1.219 176.345 174.990 0.226 0.000 1.175 114 C CA -0.583 58.549 59.018 0.191 0.000 1.434 114 C CB 1.415 29.470 27.740 0.524 0.000 2.005 114 C HN 0.838 nan 8.230 nan 0.000 0.471 115 E N 1.601 121.913 120.200 0.187 0.000 2.265 115 E HA -0.095 4.255 4.350 0.000 0.000 0.196 115 E C 1.643 178.349 176.600 0.177 0.000 0.996 115 E CA 1.116 57.602 56.400 0.144 0.000 0.832 115 E CB 0.108 29.862 29.700 0.090 0.000 0.756 115 E HN 0.708 nan 8.360 nan 0.000 0.491 116 S N 0.037 115.881 115.700 0.240 0.000 2.575 116 S HA 0.085 4.555 4.470 0.000 0.000 0.215 116 S C 0.603 175.366 174.600 0.273 0.000 0.966 116 S CA -0.077 58.259 58.200 0.225 0.000 0.911 116 S CB 0.682 64.026 63.200 0.241 0.000 0.780 116 S HN -0.071 nan 8.310 nan 0.000 0.514 117 V N 2.236 122.363 119.914 0.355 0.000 2.405 117 V HA 0.457 4.577 4.120 0.000 0.000 0.253 117 V C 0.216 176.584 176.094 0.458 0.000 0.963 117 V CA -1.008 61.541 62.300 0.414 0.000 1.003 117 V CB 0.112 32.255 31.823 0.532 0.000 1.251 117 V HN 0.362 nan 8.190 nan 0.000 0.520 118 A N 1.403 124.420 122.820 0.328 0.000 2.546 118 A HA 0.508 4.828 4.320 0.000 0.000 0.243 118 A C 1.525 179.215 177.584 0.176 0.000 1.063 118 A CA 1.066 53.238 52.037 0.225 0.000 0.757 118 A CB -0.173 18.924 19.000 0.162 0.000 0.991 118 A HN 2.018 nan 8.150 nan 0.000 0.503 119 G N 0.537 109.345 108.800 0.013 0.000 2.141 119 G HA2 -0.168 3.792 3.960 0.000 0.000 0.231 119 G HA3 -0.168 3.792 3.960 0.000 0.000 0.231 119 G C -0.196 174.319 174.900 -0.642 0.000 0.984 119 G CA 0.289 45.215 45.100 -0.290 0.000 0.660 119 G HN 0.791 nan 8.290 nan 0.000 0.525 120 F N -0.732 119.199 119.950 -0.033 0.000 2.603 120 F HA 0.856 5.383 4.527 0.000 0.000 0.317 120 F C 0.340 176.078 175.800 -0.103 0.000 1.066 120 F CA -1.121 56.757 58.000 -0.204 0.000 0.941 120 F CB 1.837 40.610 39.000 -0.378 0.000 1.291 120 F HN 0.002 nan 8.300 nan 0.000 0.472 121 L N 1.365 122.602 121.223 0.023 0.000 2.393 121 L HA 0.960 5.300 4.340 0.000 0.000 0.260 121 L C -0.967 176.018 176.870 0.191 0.000 1.002 121 L CA -0.985 53.901 54.840 0.077 0.000 0.818 121 L CB 2.237 44.311 42.059 0.024 0.000 1.369 121 L HN 0.780 nan 8.230 nan 0.000 0.412 122 A N 0.460 123.491 122.820 0.351 0.000 2.612 122 A HA 0.619 4.940 4.320 0.000 0.000 0.293 122 A C -1.344 176.415 177.584 0.293 0.000 1.075 122 A CA -0.458 51.804 52.037 0.377 0.000 0.680 122 A CB 1.358 20.706 19.000 0.578 0.000 1.279 122 A HN 0.649 nan 8.150 nan 0.000 0.411 123 C N 0.953 120.382 119.300 0.214 0.000 2.637 123 C HA 0.572 5.032 4.460 0.000 0.000 0.418 123 C C 0.260 175.341 174.990 0.151 0.000 1.319 123 C CA 0.005 59.120 59.018 0.162 0.000 1.949 123 C CB -0.307 27.491 27.740 0.098 0.000 2.639 123 C HN 0.547 nan 8.230 nan 0.000 0.594 124 V N 6.104 126.092 119.914 0.123 0.000 2.623 124 V HA 0.396 4.516 4.120 0.000 0.000 0.304 124 V C -2.293 173.803 176.094 0.003 0.000 1.054 124 V CA -1.334 61.016 62.300 0.083 0.000 0.882 124 V CB 2.111 34.013 31.823 0.132 0.000 1.002 124 V HN 0.699 nan 8.190 nan 0.000 0.424 125 P HA 0.412 nan 4.420 nan 0.000 0.276 125 P C -0.846 176.338 177.300 -0.192 0.000 1.230 125 P CA -0.284 62.741 63.100 -0.126 0.000 0.776 125 P CB 0.765 32.376 31.700 -0.148 0.000 0.888 126 R N 2.089 122.473 120.500 -0.193 0.000 2.808 126 R HA 0.463 4.803 4.340 0.000 0.000 0.272 126 R C -0.024 176.137 176.300 -0.231 0.000 0.995 126 R CA -0.983 54.961 56.100 -0.260 0.000 0.917 126 R CB 0.963 31.192 30.300 -0.118 0.000 1.217 126 R HN 0.382 nan 8.270 nan 0.000 0.471 127 F N 1.071 120.998 119.950 -0.038 0.000 2.496 127 F HA -0.050 4.477 4.527 0.000 0.000 0.344 127 F C 2.157 177.938 175.800 -0.030 0.000 1.155 127 F CA -0.021 57.956 58.000 -0.037 0.000 1.302 127 F CB 0.648 39.615 39.000 -0.055 0.000 1.159 127 F HN 0.482 nan 8.300 nan 0.000 0.595 128 Q N 2.287 122.208 119.800 0.202 0.000 2.119 128 Q HA 0.098 4.438 4.340 0.000 0.000 0.201 128 Q C -0.373 175.664 176.000 0.062 0.000 0.972 128 Q CA 1.339 57.211 55.803 0.116 0.000 0.847 128 Q CB 0.155 28.952 28.738 0.097 0.000 0.903 128 Q HN 0.661 nan 8.270 nan 0.000 0.433 129 A N -0.627 122.213 122.820 0.034 0.000 2.520 129 A HA 0.674 4.994 4.320 0.000 0.000 0.298 129 A C -1.212 176.316 177.584 -0.093 0.000 1.051 129 A CA -0.199 51.811 52.037 -0.046 0.000 0.690 129 A CB 1.600 20.570 19.000 -0.049 0.000 1.281 129 A HN 0.432 nan 8.150 nan 0.000 0.402 130 V N -0.952 118.866 119.914 -0.160 0.000 3.159 130 V HA 0.834 4.954 4.120 0.000 0.000 0.308 130 V C -0.835 175.118 176.094 -0.235 0.000 1.190 130 V CA -0.704 61.485 62.300 -0.185 0.000 1.037 130 V CB 1.655 33.383 31.823 -0.158 0.000 1.060 130 V HN 1.110 nan 8.190 nan 0.000 0.437 131 Q N 1.381 121.063 119.800 -0.196 0.000 2.330 131 Q HA 0.692 5.032 4.340 0.000 0.000 0.269 131 Q C -1.675 174.218 176.000 -0.179 0.000 1.022 131 Q CA -0.709 54.988 55.803 -0.176 0.000 0.796 131 Q CB 2.378 31.058 28.738 -0.097 0.000 1.271 131 Q HN 0.972 nan 8.270 nan 0.000 0.450 132 I N 2.379 122.820 120.570 -0.215 0.000 2.404 132 I HA 0.494 4.664 4.170 0.000 0.000 0.293 132 I C -1.265 174.792 176.117 -0.100 0.000 0.992 132 I CA -0.271 60.867 61.300 -0.271 0.000 1.149 132 I CB 1.767 39.414 38.000 -0.588 0.000 1.315 132 I HN 0.587 nan 8.210 nan 0.000 0.446 133 S N 4.560 120.245 115.700 -0.025 0.000 2.526 133 S HA 0.962 5.432 4.470 0.000 0.000 0.293 133 S C -0.154 174.574 174.600 0.214 0.000 1.092 133 S CA -0.390 57.900 58.200 0.150 0.000 0.980 133 S CB 1.875 65.126 63.200 0.084 0.000 1.048 133 S HN 1.024 nan 8.310 nan 0.000 0.483 134 G N 0.998 110.009 108.800 0.351 0.000 2.450 134 G HA2 0.479 4.439 3.960 0.000 0.000 0.273 134 G HA3 0.479 4.439 3.960 0.000 0.000 0.273 134 G C -2.158 172.859 174.900 0.196 0.000 1.221 134 G CA -0.758 44.517 45.100 0.291 0.000 0.900 134 G HN 0.595 nan 8.290 nan 0.000 0.483 135 L N 1.611 122.916 121.223 0.136 0.000 2.334 135 L HA 0.434 4.774 4.340 0.000 0.000 0.276 135 L C -0.220 176.624 176.870 -0.043 0.000 1.014 135 L CA -1.036 53.826 54.840 0.037 0.000 0.815 135 L CB 1.805 43.886 42.059 0.036 0.000 1.268 135 L HN 0.813 nan 8.230 nan 0.000 0.428 136 D N 2.104 122.442 120.400 -0.103 0.000 2.371 136 D HA 0.109 4.749 4.640 0.000 0.000 0.242 136 D C -2.104 174.157 176.300 -0.065 0.000 1.218 136 D CA -1.869 52.049 54.000 -0.137 0.000 0.945 136 D CB 0.437 41.144 40.800 -0.155 0.000 1.137 136 D HN 0.155 nan 8.370 nan 0.000 0.464 137 P HA -0.082 nan 4.420 nan 0.000 0.223 137 P C 0.391 177.679 177.300 -0.020 0.000 1.144 137 P CA 0.898 63.983 63.100 -0.025 0.000 0.783 137 P CB 0.090 31.776 31.700 -0.023 0.000 0.771 138 N N -1.702 116.981 118.700 -0.028 0.000 2.336 138 N HA 0.092 4.832 4.740 0.000 0.000 0.189 138 N C 1.298 176.798 175.510 -0.016 0.000 1.113 138 N CA 1.010 54.048 53.050 -0.021 0.000 0.858 138 N CB 0.090 38.561 38.487 -0.026 0.000 0.970 138 N HN 0.110 nan 8.380 nan 0.000 0.471 139 G N 0.738 109.529 108.800 -0.015 0.000 2.159 139 G HA2 -0.227 3.733 3.960 0.000 0.000 0.227 139 G HA3 -0.227 3.733 3.960 0.000 0.000 0.227 139 G C -0.276 174.620 174.900 -0.007 0.000 0.986 139 G CA -0.321 44.776 45.100 -0.005 0.000 0.651 139 G HN 0.395 nan 8.290 nan 0.000 0.523 140 E N 0.932 121.120 120.200 -0.019 0.000 2.331 140 E HA 0.398 4.748 4.350 0.000 0.000 0.272 140 E C 0.110 176.701 176.600 -0.014 0.000 1.036 140 E CA -0.598 55.791 56.400 -0.018 0.000 0.864 140 E CB 0.761 30.444 29.700 -0.029 0.000 1.035 140 E HN 0.219 nan 8.360 nan 0.000 0.408 141 Q N 1.312 121.114 119.800 0.003 0.000 2.332 141 Q HA 0.211 4.551 4.340 0.000 0.000 0.263 141 Q C -0.531 175.481 176.000 0.020 0.000 0.979 141 Q CA 0.126 55.944 55.803 0.025 0.000 0.885 141 Q CB 1.455 30.214 28.738 0.035 0.000 1.218 141 Q HN 0.267 nan 8.270 nan 0.000 0.405 142 V N 2.464 122.410 119.914 0.054 0.000 2.760 142 V HA 0.502 4.622 4.120 0.000 0.000 0.309 142 V C -0.515 175.720 176.094 0.235 0.000 1.077 142 V CA -0.739 61.598 62.300 0.061 0.000 0.910 142 V CB 2.504 34.245 31.823 -0.138 0.000 1.008 142 V HN 0.492 nan 8.190 nan 0.000 0.424 143 V N 3.256 123.307 119.914 0.229 0.000 2.638 143 V HA 0.575 4.695 4.120 0.000 0.000 0.306 143 V C -1.543 174.769 176.094 0.362 0.000 1.052 143 V CA -0.542 61.920 62.300 0.271 0.000 0.885 143 V CB 2.219 34.135 31.823 0.155 0.000 0.999 143 V HN 0.903 nan 8.190 nan 0.000 0.424 144 W N 4.667 126.046 121.300 0.131 0.000 2.756 144 W HA 0.553 5.213 4.660 0.000 0.000 0.333 144 W C -0.762 175.752 176.519 -0.008 0.000 1.025 144 W CA -0.964 56.428 57.345 0.078 0.000 1.246 144 W CB 1.513 31.062 29.460 0.148 0.000 1.358 144 W HN 0.587 nan 8.180 nan 0.000 0.444 145 Q N 4.269 124.141 119.800 0.120 0.000 2.274 145 Q HA 0.721 5.061 4.340 0.000 0.000 0.256 145 Q C -0.328 175.475 176.000 -0.328 0.000 0.927 145 Q CA -0.289 55.433 55.803 -0.135 0.000 0.939 145 Q CB 1.811 30.543 28.738 -0.010 0.000 1.201 145 Q HN 0.480 nan 8.270 nan 0.000 0.426 146 A N 1.808 124.309 122.820 -0.532 0.000 2.515 146 A HA 0.814 5.134 4.320 0.000 0.000 0.296 146 A C -0.804 176.603 177.584 -0.295 0.000 1.094 146 A CA -0.587 51.114 52.037 -0.560 0.000 0.718 146 A CB 1.817 20.090 19.000 -1.212 0.000 1.307 146 A HN 0.717 nan 8.150 nan 0.000 0.408 147 S N -0.243 115.370 115.700 -0.145 0.000 2.667 147 S HA 0.915 5.385 4.470 0.000 0.000 0.292 147 S C 0.588 175.200 174.600 0.020 0.000 1.126 147 S CA 0.285 58.454 58.200 -0.051 0.000 0.881 147 S CB 0.982 64.184 63.200 0.004 0.000 1.132 147 S HN 2.808 nan 8.310 nan 0.000 0.492 148 G N 1.208 110.053 108.800 0.076 0.000 2.550 148 G HA2 -0.330 3.630 3.960 0.000 0.000 0.277 148 G HA3 -0.330 3.630 3.960 0.000 0.000 0.277 148 G C 0.628 175.653 174.900 0.208 0.000 1.190 148 G CA 0.350 45.554 45.100 0.173 0.000 0.971 148 G HN 0.990 nan 8.290 nan 0.000 0.559 149 W N 1.647 122.974 121.300 0.046 0.000 2.388 149 W HA 0.095 4.755 4.660 0.000 0.000 0.294 149 W C 2.828 179.401 176.519 0.090 0.000 1.212 149 W CA 2.487 59.861 57.345 0.048 0.000 1.271 149 W CB -0.550 28.922 29.460 0.020 0.000 1.126 149 W HN 0.830 nan 8.180 nan 0.000 0.535 150 A N 0.887 123.848 122.820 0.236 0.000 1.908 150 A HA -0.160 4.160 4.320 0.000 0.000 0.218 150 A C 2.095 179.517 177.584 -0.271 0.000 1.181 150 A CA 2.608 54.660 52.037 0.026 0.000 0.627 150 A CB -1.242 17.694 19.000 -0.106 0.000 0.818 150 A HN 0.264 nan 8.150 nan 0.000 0.445 151 A N -0.333 122.347 122.820 -0.234 0.000 1.930 151 A HA -0.145 4.175 4.320 0.000 0.000 0.217 151 A C 2.227 179.691 177.584 -0.200 0.000 1.175 151 A CA 1.712 53.594 52.037 -0.258 0.000 0.627 151 A CB -0.484 18.427 19.000 -0.149 0.000 0.815 151 A HN 0.605 nan 8.150 nan 0.000 0.443 152 R N -0.060 120.310 120.500 -0.217 0.000 2.081 152 R HA -0.092 4.248 4.340 0.000 0.000 0.235 152 R C 1.861 177.994 176.300 -0.279 0.000 1.131 152 R CA 1.813 57.738 56.100 -0.291 0.000 0.960 152 R CB -0.453 29.518 30.300 -0.547 0.000 0.856 152 R HN 0.516 nan 8.270 nan 0.000 0.436 153 I N 0.680 121.067 120.570 -0.305 0.000 2.163 153 I HA -0.311 3.860 4.170 0.000 0.000 0.243 153 I C 2.321 178.419 176.117 -0.032 0.000 1.085 153 I CA 1.389 62.610 61.300 -0.132 0.000 1.347 153 I CB -0.256 37.761 38.000 0.029 0.000 1.044 153 I HN 0.232 nan 8.210 nan 0.000 0.408 154 I N 0.297 120.793 120.570 -0.123 0.000 2.163 154 I HA -0.340 3.830 4.170 0.000 0.000 0.243 154 I C 2.653 178.723 176.117 -0.078 0.000 1.085 154 I CA 1.597 62.812 61.300 -0.143 0.000 1.347 154 I CB -0.367 37.439 38.000 -0.323 0.000 1.044 154 I HN 0.311 nan 8.210 nan 0.000 0.408 155 Q N -0.562 119.193 119.800 -0.075 0.000 2.050 155 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 155 Q C 2.149 178.144 176.000 -0.008 0.000 0.980 155 Q CA 1.990 57.772 55.803 -0.036 0.000 0.840 155 Q CB -0.344 28.376 28.738 -0.029 0.000 0.898 155 Q HN 0.580 nan 8.270 nan 0.000 0.424 156 H N 0.521 119.540 119.070 -0.086 0.000 2.319 156 H HA -0.125 4.431 4.556 0.000 0.000 0.299 156 H C 1.823 177.159 175.328 0.014 0.000 1.092 156 H CA 1.608 57.618 56.048 -0.064 0.000 1.302 156 H CB 0.364 30.084 29.762 -0.070 0.000 1.373 156 H HN 0.119 nan 8.280 nan 0.000 0.497 157 E N 0.097 120.453 120.200 0.261 0.000 2.072 157 E HA -0.136 4.214 4.350 0.000 0.000 0.191 157 E C 2.262 178.953 176.600 0.150 0.000 0.985 157 E CA 0.722 57.290 56.400 0.279 0.000 0.801 157 E CB -0.165 29.667 29.700 0.219 0.000 0.750 157 E HN 0.566 nan 8.360 nan 0.000 0.452 158 M N 0.986 120.615 119.600 0.049 0.000 2.159 158 M HA -0.132 4.348 4.480 0.000 0.000 0.263 158 M C 1.412 177.711 176.300 -0.001 0.000 1.063 158 M CA 1.179 56.484 55.300 0.009 0.000 1.110 158 M CB -0.846 31.732 32.600 -0.037 0.000 1.374 158 M HN -0.042 nan 8.290 nan 0.000 0.411 159 D N -0.651 119.716 120.400 -0.056 0.000 2.144 159 D HA -0.155 4.485 4.640 0.000 0.000 0.199 159 D C 1.964 178.206 176.300 -0.098 0.000 0.984 159 D CA 1.021 54.954 54.000 -0.111 0.000 0.834 159 D CB -0.341 40.325 40.800 -0.223 0.000 0.955 159 D HN 0.387 nan 8.370 nan 0.000 0.465 160 H N 0.022 119.053 119.070 -0.065 0.000 2.422 160 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 160 H C 2.085 177.407 175.328 -0.009 0.000 1.098 160 H CA 0.709 56.736 56.048 -0.033 0.000 1.315 160 H CB -0.060 29.704 29.762 0.002 0.000 1.382 160 H HN 0.226 nan 8.280 nan 0.000 0.523 161 L N 0.486 121.782 121.223 0.122 0.000 2.478 161 L HA -0.087 4.253 4.340 0.000 0.000 0.223 161 L C 1.604 178.499 176.870 0.041 0.000 1.140 161 L CA 0.506 55.390 54.840 0.074 0.000 0.842 161 L CB -0.042 42.054 42.059 0.061 0.000 0.953 161 L HN 0.141 nan 8.230 nan 0.000 0.452 162 Q N 0.109 119.922 119.800 0.022 0.000 2.319 162 Q HA 0.163 4.503 4.340 0.000 0.000 0.202 162 Q C 1.326 177.325 176.000 -0.002 0.000 0.896 162 Q CA 0.692 56.497 55.803 0.004 0.000 0.942 162 Q CB 0.878 29.608 28.738 -0.012 0.000 1.083 162 Q HN 0.505 nan 8.270 nan 0.000 0.510 163 G N 1.117 109.923 108.800 0.011 0.000 2.137 163 G HA2 -0.262 3.698 3.960 0.000 0.000 0.237 163 G HA3 -0.262 3.698 3.960 0.000 0.000 0.237 163 G C -0.027 174.855 174.900 -0.030 0.000 1.002 163 G CA 0.210 45.315 45.100 0.008 0.000 0.702 163 G HN 0.403 nan 8.290 nan 0.000 0.515 164 C N 1.057 120.314 119.300 -0.072 0.000 2.351 164 C HA 0.849 5.310 4.460 0.000 0.000 0.326 164 C C 0.632 175.483 174.990 -0.232 0.000 1.272 164 C CA -0.911 58.032 59.018 -0.126 0.000 1.650 164 C CB 0.028 27.696 27.740 -0.120 0.000 2.257 164 C HN 0.437 nan 8.230 nan 0.000 0.505 165 L N 5.448 126.550 121.223 -0.202 0.000 2.313 165 L HA 0.510 4.850 4.340 0.000 0.000 0.268 165 L C 0.989 177.754 176.870 -0.175 0.000 1.010 165 L CA -0.734 53.970 54.840 -0.227 0.000 0.814 165 L CB 1.361 43.353 42.059 -0.112 0.000 1.304 165 L HN 0.866 nan 8.230 nan 0.000 0.441 166 F N 0.613 120.436 119.950 -0.211 0.000 2.365 166 F HA -0.088 4.439 4.527 0.000 0.000 0.300 166 F C 1.913 177.689 175.800 -0.040 0.000 1.090 166 F CA 0.779 58.717 58.000 -0.103 0.000 1.408 166 F CB -0.597 38.423 39.000 0.033 0.000 1.060 166 F HN 0.398 nan 8.300 nan 0.000 0.534 167 I N -1.115 118.936 120.570 -0.865 0.000 2.850 167 I HA -0.142 4.028 4.170 0.000 0.000 0.266 167 I C 0.894 176.798 176.117 -0.355 0.000 1.257 167 I CA 1.215 62.102 61.300 -0.689 0.000 1.465 167 I CB -0.746 36.851 38.000 -0.671 0.000 1.091 167 I HN 0.008 nan 8.210 nan 0.000 0.467 168 D N 1.734 121.982 120.400 -0.253 0.000 2.347 168 D HA -0.009 4.631 4.640 0.000 0.000 0.213 168 D C 1.622 177.840 176.300 -0.137 0.000 0.985 168 D CA 0.848 54.742 54.000 -0.177 0.000 0.879 168 D CB 0.197 40.911 40.800 -0.144 0.000 0.919 168 D HN 0.547 nan 8.370 nan 0.000 0.526 169 K N -0.281 120.048 120.400 -0.119 0.000 2.481 169 K HA 0.191 4.511 4.320 0.000 0.000 0.210 169 K C 0.849 177.420 176.600 -0.048 0.000 1.161 169 K CA -0.150 56.088 56.287 -0.082 0.000 1.023 169 K CB 0.903 33.360 32.500 -0.072 0.000 0.971 169 K HN 0.135 nan 8.250 nan 0.000 0.577 170 M N 0.547 120.123 119.600 -0.040 0.000 2.207 170 M HA 0.175 4.655 4.480 0.000 0.000 0.311 170 M C -0.032 176.270 176.300 0.003 0.000 1.127 170 M CA 0.181 55.502 55.300 0.035 0.000 1.181 170 M CB 0.367 33.007 32.600 0.068 0.000 1.409 170 M HN -0.231 nan 8.290 nan 0.000 0.461 171 D N 1.498 121.922 120.400 0.039 0.000 2.402 171 D HA 0.102 4.742 4.640 0.000 0.000 0.235 171 D C 0.986 177.311 176.300 0.041 0.000 1.226 171 D CA 0.036 54.048 54.000 0.021 0.000 0.918 171 D CB 0.768 41.585 40.800 0.028 0.000 1.043 171 D HN 0.763 nan 8.370 nan 0.000 0.506 172 S N 3.839 119.534 115.700 -0.007 0.000 2.469 172 S HA -0.158 4.312 4.470 0.000 0.000 0.238 172 S C 1.552 176.174 174.600 0.036 0.000 0.998 172 S CA 0.513 58.700 58.200 -0.022 0.000 0.957 172 S CB -0.092 63.039 63.200 -0.114 0.000 0.764 172 S HN 0.503 nan 8.310 nan 0.000 0.514 173 R N 1.157 121.675 120.500 0.030 0.000 2.323 173 R HA 0.054 4.394 4.340 0.000 0.000 0.198 173 R C 1.599 177.940 176.300 0.067 0.000 0.988 173 R CA 1.235 57.356 56.100 0.036 0.000 1.041 173 R CB -0.347 29.959 30.300 0.009 0.000 0.926 173 R HN 0.766 nan 8.270 nan 0.000 0.476 174 T N -2.906 111.712 114.554 0.106 0.000 3.054 174 T HA 0.103 4.453 4.350 0.000 0.000 0.255 174 T C 0.246 175.061 174.700 0.192 0.000 1.035 174 T CA -0.495 61.678 62.100 0.121 0.000 0.941 174 T CB -0.138 68.799 68.868 0.114 0.000 1.026 174 T HN -0.014 nan 8.240 nan 0.000 0.533 175 F N 3.102 123.086 119.950 0.056 0.000 2.538 175 F HA 0.479 5.006 4.527 0.000 0.000 0.371 175 F C 0.376 176.250 175.800 0.123 0.000 1.087 175 F CA 0.446 58.505 58.000 0.099 0.000 1.250 175 F CB 0.718 39.727 39.000 0.016 0.000 1.110 175 F HN 0.104 nan 8.300 nan 0.000 0.570 176 T N 6.170 120.571 114.554 -0.255 0.000 2.923 176 T HA 0.275 4.626 4.350 0.000 0.000 0.311 176 T C -0.744 173.836 174.700 -0.199 0.000 1.183 176 T CA -0.999 61.026 62.100 -0.125 0.000 1.020 176 T CB 0.657 69.508 68.868 -0.028 0.000 1.165 176 T HN 0.625 nan 8.240 nan 0.000 0.482 177 N N 1.753 120.314 118.700 -0.233 0.000 2.441 177 N HA 0.035 4.775 4.740 0.000 0.000 0.251 177 N C 1.871 177.078 175.510 -0.506 0.000 1.242 177 N CA 0.340 52.987 53.050 -0.671 0.000 0.898 177 N CB 1.527 39.362 38.487 -1.087 0.000 1.100 177 N HN 0.602 nan 8.380 nan 0.000 0.443 178 V N 0.986 120.616 119.914 -0.473 0.000 2.913 178 V HA -0.169 3.951 4.120 0.000 0.000 0.260 178 V C 1.424 177.447 176.094 -0.118 0.000 1.098 178 V CA 1.151 63.323 62.300 -0.213 0.000 1.121 178 V CB -1.379 30.360 31.823 -0.140 0.000 0.714 178 V HN 0.742 nan 8.190 nan 0.000 0.487 179 Y N -3.080 117.167 120.300 -0.087 0.000 2.529 179 Y HA 0.469 5.019 4.550 -0.000 0.000 0.290 179 Y C 0.880 176.642 175.900 -0.230 0.000 1.177 179 Y CA -1.450 56.563 58.100 -0.146 0.000 1.305 179 Y CB -0.633 37.720 38.460 -0.179 0.000 1.047 179 Y HN 0.298 nan 8.280 nan 0.000 0.522 180 W N 3.277 124.509 121.300 -0.113 0.000 2.606 180 W HA 0.632 5.292 4.660 -0.000 0.000 0.332 180 W C -0.251 176.247 176.519 -0.034 0.000 1.052 180 W CA -1.132 56.198 57.345 -0.024 0.000 1.223 180 W CB 1.722 31.135 29.460 -0.079 0.000 1.383 180 W HN -0.051 nan 8.180 nan 0.000 0.524 181 M N 1.161 120.927 119.600 0.276 0.000 2.603 181 M HA 0.525 5.005 4.480 0.000 0.000 0.275 181 M C -1.707 174.696 176.300 0.172 0.000 1.226 181 M CA -1.138 54.260 55.300 0.164 0.000 0.870 181 M CB 2.139 34.784 32.600 0.074 0.000 1.716 181 M HN 0.296 nan 8.290 nan 0.000 0.482 182 K N 1.690 122.161 120.400 0.119 0.000 2.174 182 K HA 0.698 5.019 4.320 0.000 0.000 0.275 182 K C -0.798 175.845 176.600 0.073 0.000 1.015 182 K CA -0.520 55.827 56.287 0.100 0.000 0.933 182 K CB 1.453 34.001 32.500 0.080 0.000 1.025 182 K HN 0.603 nan 8.250 nan 0.000 0.463 183 V N -0.199 119.755 119.914 0.066 0.000 3.102 183 V HA 0.499 4.619 4.120 0.000 0.000 0.312 183 V C -0.826 175.291 176.094 0.039 0.000 1.135 183 V CA -1.309 61.018 62.300 0.045 0.000 1.022 183 V CB 1.921 33.768 31.823 0.039 0.000 1.056 183 V HN 0.651 nan 8.190 nan 0.000 0.436 184 N N 1.903 120.619 118.700 0.027 0.000 2.479 184 N HA 0.399 5.139 4.740 0.000 0.000 0.285 184 N C -0.774 174.749 175.510 0.021 0.000 1.075 184 N CA -0.310 52.754 53.050 0.023 0.000 0.967 184 N CB 1.139 39.636 38.487 0.016 0.000 1.137 184 N HN 0.793 nan 8.380 nan 0.000 0.472 185 D N 0.000 120.413 120.400 0.022 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.012 54.000 0.020 0.000 0.868 185 D CB 0.000 40.813 40.800 0.022 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683