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_C 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 0.000 175.312 175.328 -0.027 0.000 0.993 3 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 3 H CB 0.000 29.762 29.762 0.001 0.000 1.292 4 M N 1.226 120.735 119.600 -0.152 0.000 2.219 4 M HA 0.152 4.631 4.480 -0.002 0.000 0.307 4 M C 0.479 176.632 176.300 -0.245 0.000 1.116 4 M CA 0.907 56.096 55.300 -0.186 0.000 1.181 4 M CB 0.801 33.267 32.600 -0.224 0.000 1.410 4 M HN 0.543 nan 8.290 nan 0.000 0.454 5 S N 0.148 115.714 115.700 -0.222 0.000 2.627 5 S HA 0.734 5.203 4.470 -0.002 0.000 0.283 5 S C -1.448 173.022 174.600 -0.217 0.000 1.127 5 S CA -0.833 57.297 58.200 -0.117 0.000 0.863 5 S CB 1.011 64.216 63.200 0.009 0.000 1.121 5 S HN 0.400 nan 8.310 nan 0.000 0.479 6 F N 1.602 121.561 119.950 0.015 0.000 2.425 6 F HA 0.669 5.195 4.527 -0.002 0.000 0.331 6 F C 0.769 176.611 175.800 0.069 0.000 1.085 6 F CA -0.204 57.816 58.000 0.032 0.000 1.028 6 F CB 2.189 41.205 39.000 0.025 0.000 1.177 6 F HN 0.456 nan 8.300 nan 0.000 0.487 7 S N -0.048 115.805 115.700 0.254 0.000 2.568 7 S HA 0.601 5.069 4.470 -0.002 0.000 0.293 7 S C -1.415 173.354 174.600 0.282 0.000 1.089 7 S CA -0.834 57.495 58.200 0.216 0.000 0.945 7 S CB 1.689 64.946 63.200 0.096 0.000 1.077 7 S HN 0.743 nan 8.310 nan 0.000 0.485 8 H N -2.068 117.054 119.070 0.087 0.000 2.851 8 H HA 0.767 5.321 4.556 -0.002 0.000 0.372 8 H C -1.450 173.914 175.328 0.060 0.000 1.158 8 H CA -1.143 54.950 56.048 0.076 0.000 1.159 8 H CB 0.584 30.388 29.762 0.070 0.000 1.757 8 H HN 0.304 nan 8.280 nan 0.000 0.546 9 V N 2.814 122.749 119.914 0.034 0.000 2.432 9 V HA 0.078 4.197 4.120 -0.002 0.000 0.271 9 V C 0.397 176.497 176.094 0.011 0.000 1.046 9 V CA -0.604 61.672 62.300 -0.039 0.000 0.945 9 V CB 0.403 32.247 31.823 0.035 0.000 0.992 9 V HN 0.923 nan 8.190 nan 0.000 0.471 10 C N 5.631 124.885 119.300 -0.077 0.000 2.657 10 C HA 0.214 4.672 4.460 -0.002 0.000 0.420 10 C C 0.569 175.622 174.990 0.104 0.000 1.323 10 C CA -0.580 58.467 59.018 0.049 0.000 1.894 10 C CB -0.381 27.365 27.740 0.010 0.000 2.681 10 C HN 0.748 nan 8.230 nan 0.000 0.613 11 Q N 1.037 120.918 119.800 0.134 0.000 2.297 11 Q HA 0.421 4.760 4.340 -0.002 0.000 0.268 11 Q C -0.133 175.936 176.000 0.116 0.000 1.045 11 Q CA -0.648 55.238 55.803 0.138 0.000 0.861 11 Q CB 1.659 30.484 28.738 0.145 0.000 1.344 11 Q HN 0.635 nan 8.270 nan 0.000 0.452 12 V N 1.112 121.097 119.914 0.118 0.000 2.617 12 V HA 0.286 4.405 4.120 -0.002 0.000 0.304 12 V C 1.053 177.180 176.094 0.055 0.000 1.040 12 V CA 2.455 64.802 62.300 0.077 0.000 1.149 12 V CB -0.030 31.827 31.823 0.057 0.000 0.914 12 V HN 1.048 nan 8.190 nan 0.000 0.487 13 G N 4.465 113.288 108.800 0.037 0.000 2.541 13 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.201 13 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.201 13 G C 0.172 175.094 174.900 0.036 0.000 1.026 13 G CA 0.121 45.239 45.100 0.029 0.000 0.687 13 G HN 0.870 nan 8.290 nan 0.000 0.492 14 D N 2.664 123.096 120.400 0.053 0.000 2.371 14 D HA 0.346 4.985 4.640 -0.002 0.000 0.256 14 D C -0.334 175.992 176.300 0.044 0.000 1.193 14 D CA -1.277 52.756 54.000 0.055 0.000 0.881 14 D CB 1.760 42.604 40.800 0.074 0.000 1.143 14 D HN 0.200 nan 8.370 nan 0.000 0.473 15 P HA -0.126 nan 4.420 nan 0.000 0.226 15 P C 1.542 178.861 177.300 0.031 0.000 1.153 15 P CA 0.151 63.267 63.100 0.027 0.000 0.777 15 P CB 0.401 32.114 31.700 0.021 0.000 0.794 16 V N 0.033 119.969 119.914 0.037 0.000 2.594 16 V HA -0.169 3.950 4.120 -0.002 0.000 0.253 16 V C 2.192 178.313 176.094 0.045 0.000 1.069 16 V CA 1.418 63.739 62.300 0.036 0.000 1.082 16 V CB -0.931 30.912 31.823 0.033 0.000 0.680 16 V HN 0.014 nan 8.190 nan 0.000 0.469 17 L N -0.889 120.368 121.223 0.056 0.000 2.554 17 L HA 0.110 4.449 4.340 -0.002 0.000 0.226 17 L C 2.186 179.098 176.870 0.069 0.000 1.137 17 L CA 0.441 55.334 54.840 0.088 0.000 0.863 17 L CB -0.212 41.911 42.059 0.107 0.000 0.985 17 L HN 0.165 nan 8.230 nan 0.000 0.451 18 R N -0.303 120.220 120.500 0.038 0.000 2.437 18 R HA 0.244 4.583 4.340 -0.002 0.000 0.257 18 R C 0.747 177.055 176.300 0.013 0.000 0.927 18 R CA -0.089 56.020 56.100 0.016 0.000 1.078 18 R CB 0.349 30.650 30.300 0.002 0.000 1.161 18 R HN 0.145 nan 8.270 nan 0.000 0.529 19 G N -0.710 108.103 108.800 0.022 0.000 2.580 19 G HA2 0.337 4.296 3.960 -0.002 0.000 0.278 19 G HA3 0.337 4.296 3.960 -0.002 0.000 0.278 19 G C -0.833 174.080 174.900 0.021 0.000 1.212 19 G CA -0.396 44.715 45.100 0.018 0.000 0.939 19 G HN -0.011 nan 8.290 nan 0.000 0.513 20 V N 1.181 121.106 119.914 0.018 0.000 2.348 20 V HA 0.506 4.624 4.120 -0.002 0.000 0.270 20 V C 0.948 177.056 176.094 0.024 0.000 1.037 20 V CA -0.670 61.641 62.300 0.019 0.000 0.872 20 V CB 0.519 32.349 31.823 0.013 0.000 1.002 20 V HN 1.003 nan 8.190 nan 0.000 0.464 21 A N 4.758 127.597 122.820 0.031 0.000 2.498 21 A HA 0.619 4.938 4.320 -0.002 0.000 0.239 21 A C 0.783 178.384 177.584 0.028 0.000 1.068 21 A CA 0.399 52.456 52.037 0.032 0.000 0.766 21 A CB 0.234 19.258 19.000 0.041 0.000 1.003 21 A HN 1.294 nan 8.150 nan 0.000 0.497 22 A N 3.891 126.727 122.820 0.026 0.000 2.351 22 A HA 0.629 4.948 4.320 -0.002 0.000 0.257 22 A C -2.074 175.527 177.584 0.028 0.000 1.087 22 A CA -1.436 50.615 52.037 0.024 0.000 0.798 22 A CB -0.240 18.773 19.000 0.021 0.000 1.033 22 A HN 0.705 nan 8.150 nan 0.000 0.488 23 P HA 0.198 nan 4.420 nan 0.000 0.272 23 P C -0.418 176.899 177.300 0.028 0.000 1.223 23 P CA -0.120 62.998 63.100 0.030 0.000 0.784 23 P CB 0.605 32.321 31.700 0.027 0.000 0.923 24 V N 2.789 122.722 119.914 0.032 0.000 2.614 24 V HA 0.071 4.190 4.120 -0.002 0.000 0.291 24 V C 1.051 177.160 176.094 0.024 0.000 1.049 24 V CA -0.049 62.268 62.300 0.028 0.000 1.038 24 V CB 0.203 32.044 31.823 0.030 0.000 0.980 24 V HN 0.504 nan 8.190 nan 0.000 0.481 25 E N 4.207 124.418 120.200 0.019 0.000 2.343 25 E HA 0.259 4.608 4.350 -0.002 0.000 0.269 25 E C 0.971 177.580 176.600 0.015 0.000 1.047 25 E CA -0.557 55.853 56.400 0.017 0.000 0.874 25 E CB 0.958 30.667 29.700 0.014 0.000 1.033 25 E HN 0.426 nan 8.360 nan 0.000 0.409 26 R N 1.359 121.867 120.500 0.014 0.000 2.119 26 R HA -0.212 4.126 4.340 -0.002 0.000 0.246 26 R C 1.825 178.130 176.300 0.010 0.000 1.146 26 R CA 1.697 57.804 56.100 0.012 0.000 0.962 26 R CB -0.663 29.643 30.300 0.011 0.000 0.863 26 R HN 0.549 nan 8.270 nan 0.000 0.442 27 A N 0.978 123.803 122.820 0.009 0.000 2.172 27 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 27 A C 1.817 179.406 177.584 0.007 0.000 1.154 27 A CA 0.991 53.032 52.037 0.007 0.000 0.701 27 A CB -0.051 18.953 19.000 0.007 0.000 0.789 27 A HN 0.202 nan 8.150 nan 0.000 0.465 28 Q N -0.577 119.228 119.800 0.009 0.000 2.402 28 Q HA 0.232 4.571 4.340 -0.002 0.000 0.206 28 Q C 0.271 176.276 176.000 0.007 0.000 0.919 28 Q CA 0.146 55.955 55.803 0.009 0.000 0.923 28 Q CB -0.226 28.520 28.738 0.012 0.000 1.048 28 Q HN 0.627 nan 8.270 nan 0.000 0.515 29 L N 0.611 121.838 121.223 0.007 0.000 2.499 29 L HA 0.116 4.455 4.340 -0.002 0.000 0.273 29 L C 1.330 178.200 176.870 -0.000 0.000 1.195 29 L CA 0.764 55.607 54.840 0.004 0.000 0.882 29 L CB 0.168 42.229 42.059 0.005 0.000 1.133 29 L HN 0.440 nan 8.230 nan 0.000 0.483 30 G N 2.265 111.063 108.800 -0.004 0.000 2.184 30 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.264 30 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.264 30 G C 0.586 175.484 174.900 -0.004 0.000 0.975 30 G CA 0.036 45.132 45.100 -0.007 0.000 0.642 30 G HN 1.001 nan 8.290 nan 0.000 0.536 31 G N 0.003 108.803 108.800 -0.000 0.000 2.572 31 G HA2 0.542 4.501 3.960 -0.002 0.000 0.261 31 G HA3 0.542 4.501 3.960 -0.002 0.000 0.261 31 G C -0.473 174.429 174.900 0.002 0.000 1.197 31 G CA -0.204 44.897 45.100 0.001 0.000 0.870 31 G HN 0.099 nan 8.290 nan 0.000 0.548 32 P HA -0.121 nan 4.420 nan 0.000 0.215 32 P C 1.549 178.852 177.300 0.006 0.000 1.157 32 P CA 1.356 64.458 63.100 0.003 0.000 0.868 32 P CB 0.234 31.937 31.700 0.004 0.000 0.788 33 E N -0.650 119.554 120.200 0.008 0.000 2.077 33 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 33 E C 1.881 178.487 176.600 0.011 0.000 0.989 33 E CA 0.821 57.228 56.400 0.011 0.000 0.800 33 E CB -0.517 29.191 29.700 0.012 0.000 0.746 33 E HN 0.005 nan 8.360 nan 0.000 0.452 34 L N 1.227 122.456 121.223 0.009 0.000 2.093 34 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 34 L C 2.263 179.137 176.870 0.006 0.000 1.085 34 L CA 1.680 56.526 54.840 0.010 0.000 0.755 34 L CB -0.371 41.693 42.059 0.009 0.000 0.904 34 L HN 0.149 nan 8.230 nan 0.000 0.435 35 Q N -0.743 119.058 119.800 0.003 0.000 2.096 35 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 35 Q C 2.313 178.314 176.000 0.003 0.000 0.982 35 Q CA 1.830 57.633 55.803 -0.000 0.000 0.850 35 Q CB -0.119 28.617 28.738 -0.002 0.000 0.901 35 Q HN 0.525 nan 8.270 nan 0.000 0.422 36 R N 0.016 120.520 120.500 0.006 0.000 2.096 36 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 36 R C 2.303 178.609 176.300 0.011 0.000 1.127 36 R CA 0.952 57.057 56.100 0.009 0.000 0.968 36 R CB -0.340 29.968 30.300 0.014 0.000 0.861 36 R HN 0.191 nan 8.270 nan 0.000 0.440 37 L N 1.069 122.299 121.223 0.012 0.000 2.027 37 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 37 L C 2.351 179.228 176.870 0.012 0.000 1.074 37 L CA 2.339 57.187 54.840 0.013 0.000 0.745 37 L CB -0.938 41.130 42.059 0.015 0.000 0.898 37 L HN 0.239 nan 8.230 nan 0.000 0.433 38 T N -2.768 111.792 114.554 0.010 0.000 2.788 38 T HA -0.286 4.063 4.350 -0.002 0.000 0.268 38 T C 1.837 176.541 174.700 0.005 0.000 1.044 38 T CA 1.535 63.640 62.100 0.009 0.000 1.139 38 T CB -0.666 68.204 68.868 0.002 0.000 0.867 38 T HN 0.608 nan 8.240 nan 0.000 0.454 39 Q N 0.596 120.398 119.800 0.002 0.000 2.084 39 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 39 Q C 2.581 178.582 176.000 0.002 0.000 0.978 39 Q CA 1.339 57.142 55.803 -0.000 0.000 0.844 39 Q CB -0.126 28.611 28.738 -0.001 0.000 0.898 39 Q HN 0.403 nan 8.270 nan 0.000 0.426 40 R N 0.440 120.944 120.500 0.006 0.000 2.075 40 R HA -0.028 4.311 4.340 -0.002 0.000 0.232 40 R C 2.181 178.485 176.300 0.006 0.000 1.126 40 R CA 1.361 57.465 56.100 0.006 0.000 0.963 40 R CB -0.693 29.613 30.300 0.011 0.000 0.858 40 R HN 0.390 nan 8.270 nan 0.000 0.435 41 L N -0.450 120.777 121.223 0.008 0.000 2.012 41 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 41 L C 2.241 179.120 176.870 0.015 0.000 1.073 41 L CA 1.499 56.346 54.840 0.011 0.000 0.748 41 L CB -0.488 41.584 42.059 0.021 0.000 0.891 41 L HN 0.070 nan 8.230 nan 0.000 0.431 42 V N -0.606 119.317 119.914 0.014 0.000 2.407 42 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 42 V C 2.379 178.477 176.094 0.005 0.000 1.055 42 V CA 1.915 64.222 62.300 0.012 0.000 1.049 42 V CB -0.513 31.314 31.823 0.006 0.000 0.662 42 V HN 0.540 nan 8.190 nan 0.000 0.455 43 Q N -0.251 119.550 119.800 0.002 0.000 2.079 43 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 43 Q C 2.211 178.211 176.000 -0.000 0.000 0.974 43 Q CA 1.880 57.681 55.803 -0.003 0.000 0.840 43 Q CB -0.016 28.718 28.738 -0.007 0.000 0.898 43 Q HN 0.513 nan 8.270 nan 0.000 0.430 44 V N 1.093 121.009 119.914 0.005 0.000 2.358 44 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 44 V C 2.372 178.473 176.094 0.012 0.000 1.047 44 V CA 1.934 64.240 62.300 0.009 0.000 1.035 44 V CB -0.602 31.227 31.823 0.010 0.000 0.658 44 V HN 0.533 nan 8.190 nan 0.000 0.452 45 M N -0.056 119.553 119.600 0.013 0.000 2.065 45 M HA -0.245 4.234 4.480 -0.002 0.000 0.259 45 M C 2.481 178.787 176.300 0.010 0.000 1.069 45 M CA 2.025 57.336 55.300 0.018 0.000 1.110 45 M CB -0.193 32.424 32.600 0.030 0.000 1.328 45 M HN 0.166 nan 8.290 nan 0.000 0.405 46 R N -0.560 119.942 120.500 0.004 0.000 2.092 46 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 46 R C 2.272 178.569 176.300 -0.006 0.000 1.119 46 R CA 1.436 57.533 56.100 -0.005 0.000 0.970 46 R CB -0.303 29.992 30.300 -0.009 0.000 0.864 46 R HN 0.463 nan 8.270 nan 0.000 0.440 47 R N 0.159 120.657 120.500 -0.003 0.000 2.096 47 R HA -0.031 4.307 4.340 -0.002 0.000 0.235 47 R C 1.870 178.172 176.300 0.003 0.000 1.127 47 R CA 1.029 57.128 56.100 -0.002 0.000 0.968 47 R CB -0.012 30.287 30.300 -0.001 0.000 0.861 47 R HN 0.070 nan 8.270 nan 0.000 0.440 48 R N 0.591 121.096 120.500 0.009 0.000 2.310 48 R HA 0.100 4.439 4.340 -0.002 0.000 0.202 48 R C 0.095 176.399 176.300 0.007 0.000 0.933 48 R CA 0.066 56.174 56.100 0.014 0.000 1.054 48 R CB 0.152 30.466 30.300 0.024 0.000 0.985 48 R HN 0.161 nan 8.270 nan 0.000 0.489 49 R N -0.444 120.056 120.500 0.000 0.000 3.531 49 R HA -0.146 4.192 4.340 -0.002 0.000 0.280 49 R C 0.366 176.665 176.300 -0.003 0.000 1.130 49 R CA 1.022 57.117 56.100 -0.007 0.000 0.757 49 R CB -3.331 26.962 30.300 -0.012 0.000 1.218 49 R HN 0.480 nan 8.270 nan 0.000 0.454 50 C N -2.824 116.479 119.300 0.006 0.000 2.423 50 C HA 0.805 5.264 4.460 -0.002 0.000 0.378 50 C C 2.118 177.120 174.990 0.020 0.000 1.244 50 C CA -0.239 58.787 59.018 0.013 0.000 1.978 50 C CB 1.898 29.648 27.740 0.016 0.000 2.252 50 C HN 0.286 nan 8.230 nan 0.000 0.526 51 V N -1.496 118.440 119.914 0.037 0.000 3.477 51 V HA 0.674 4.793 4.120 -0.002 0.000 0.297 51 V C 0.519 176.692 176.094 0.132 0.000 1.433 51 V CA 0.706 63.044 62.300 0.064 0.000 1.052 51 V CB -0.573 31.308 31.823 0.096 0.000 0.895 51 V HN 1.590 nan 8.190 nan 0.000 0.438 52 G N 0.026 108.887 108.800 0.102 0.000 2.673 52 G HA2 0.666 4.625 3.960 -0.002 0.000 0.292 52 G HA3 0.666 4.625 3.960 -0.002 0.000 0.292 52 G C -2.313 172.651 174.900 0.107 0.000 1.450 52 G CA -0.591 44.595 45.100 0.144 0.000 0.837 52 G HN 0.338 nan 8.290 nan 0.000 0.505 53 L N 0.538 121.825 121.223 0.106 0.000 2.582 53 L HA 0.830 5.169 4.340 -0.002 0.000 0.257 53 L C -0.195 176.699 176.870 0.041 0.000 0.974 53 L CA -0.410 54.459 54.840 0.048 0.000 0.851 53 L CB 2.317 44.389 42.059 0.023 0.000 1.424 53 L HN 1.102 nan 8.230 nan 0.000 0.412 54 S N 1.778 117.452 115.700 -0.042 0.000 2.599 54 S HA 0.810 5.279 4.470 -0.002 0.000 0.294 54 S C 0.781 175.358 174.600 -0.038 0.000 1.094 54 S CA -0.147 58.045 58.200 -0.013 0.000 0.931 54 S CB 1.663 64.862 63.200 -0.002 0.000 1.093 54 S HN 1.081 nan 8.310 nan 0.000 0.488 55 A N 1.363 124.183 122.820 0.001 0.000 1.940 55 A HA 0.102 4.421 4.320 -0.002 0.000 0.219 55 A C -0.677 176.894 177.584 -0.023 0.000 1.176 55 A CA 1.648 53.682 52.037 -0.005 0.000 0.631 55 A CB -2.129 16.881 19.000 0.016 0.000 0.814 55 A HN 0.717 nan 8.150 nan 0.000 0.446 56 P HA -0.154 nan 4.420 nan 0.000 0.219 56 P C 1.215 178.486 177.300 -0.049 0.000 1.146 56 P CA 1.269 64.361 63.100 -0.013 0.000 0.808 56 P CB -0.089 31.625 31.700 0.024 0.000 0.779 57 Q N -1.201 118.535 119.800 -0.106 0.000 2.378 57 Q HA 0.050 4.388 4.340 -0.002 0.000 0.205 57 Q C 1.337 177.259 176.000 -0.131 0.000 0.954 57 Q CA 0.629 56.357 55.803 -0.126 0.000 0.901 57 Q CB -0.233 28.384 28.738 -0.200 0.000 0.981 57 Q HN 0.332 nan 8.270 nan 0.000 0.483 58 L N -0.708 120.446 121.223 -0.115 0.000 2.653 58 L HA 0.254 4.593 4.340 -0.002 0.000 0.231 58 L C 0.800 177.587 176.870 -0.138 0.000 1.153 58 L CA 0.171 54.920 54.840 -0.151 0.000 0.933 58 L CB 0.194 42.204 42.059 -0.082 0.000 1.175 58 L HN 0.339 nan 8.230 nan 0.000 0.473 59 G N 0.304 109.047 108.800 -0.095 0.000 2.141 59 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 59 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 59 G C 0.022 174.920 174.900 -0.004 0.000 0.982 59 G CA -0.066 45.012 45.100 -0.036 0.000 0.662 59 G HN 0.125 nan 8.290 nan 0.000 0.527 60 V N 2.295 122.204 119.914 -0.008 0.000 2.326 60 V HA 0.446 4.564 4.120 -0.002 0.000 0.281 60 V C -1.694 174.408 176.094 0.013 0.000 1.015 60 V CA -1.277 61.027 62.300 0.007 0.000 0.823 60 V CB 1.945 33.772 31.823 0.007 0.000 1.009 60 V HN 0.177 nan 8.190 nan 0.000 0.436 61 P HA 0.318 nan 4.420 nan 0.000 0.220 61 P C -0.255 177.061 177.300 0.026 0.000 1.806 61 P CA -0.114 63.000 63.100 0.023 0.000 0.976 61 P CB 0.091 31.805 31.700 0.024 0.000 1.952 62 R N 0.575 121.092 120.500 0.028 0.000 2.795 62 R HA 0.340 4.679 4.340 -0.002 0.000 0.275 62 R C 0.068 176.393 176.300 0.041 0.000 0.981 62 R CA -0.823 55.296 56.100 0.032 0.000 0.917 62 R CB 1.766 32.083 30.300 0.029 0.000 1.202 62 R HN 0.175 nan 8.270 nan 0.000 0.469 63 Q N 1.634 121.462 119.800 0.046 0.000 2.641 63 Q HA 0.217 4.556 4.340 -0.002 0.000 0.225 63 Q C -0.913 175.131 176.000 0.073 0.000 1.309 63 Q CA -0.021 55.818 55.803 0.059 0.000 0.935 63 Q CB 0.489 29.260 28.738 0.056 0.000 1.557 63 Q HN 0.177 nan 8.270 nan 0.000 0.563 64 V N 3.416 123.374 119.914 0.075 0.000 2.808 64 V HA 0.564 4.683 4.120 -0.002 0.000 0.308 64 V C -0.832 175.322 176.094 0.101 0.000 1.099 64 V CA -1.007 61.346 62.300 0.089 0.000 0.920 64 V CB 1.760 33.620 31.823 0.061 0.000 1.014 64 V HN 0.499 nan 8.190 nan 0.000 0.425 65 L N 2.154 123.465 121.223 0.146 0.000 2.469 65 L HA 1.140 5.479 4.340 -0.002 0.000 0.256 65 L C -0.526 176.457 176.870 0.188 0.000 1.006 65 L CA -0.926 54.004 54.840 0.150 0.000 0.832 65 L CB 1.867 44.022 42.059 0.161 0.000 1.421 65 L HN 0.781 nan 8.230 nan 0.000 0.410 66 A N 1.732 124.650 122.820 0.164 0.000 2.401 66 A HA 0.993 5.312 4.320 -0.002 0.000 0.310 66 A C -1.281 176.427 177.584 0.207 0.000 1.075 66 A CA -0.600 51.537 52.037 0.167 0.000 0.746 66 A CB 1.544 20.603 19.000 0.099 0.000 1.277 66 A HN 0.777 nan 8.150 nan 0.000 0.425 67 L N 0.821 122.194 121.223 0.251 0.000 2.464 67 L HA 0.746 5.085 4.340 -0.002 0.000 0.266 67 L C -0.525 176.586 176.870 0.402 0.000 0.965 67 L CA -0.278 54.784 54.840 0.369 0.000 0.833 67 L CB 2.284 44.624 42.059 0.468 0.000 1.296 67 L HN 0.917 nan 8.230 nan 0.000 0.405 68 E N 3.024 123.418 120.200 0.324 0.000 2.381 68 E HA 0.478 4.827 4.350 -0.002 0.000 0.286 68 E C -2.141 174.237 176.600 -0.370 0.000 0.960 68 E CA -0.751 55.676 56.400 0.045 0.000 0.793 68 E CB 2.894 32.600 29.700 0.011 0.000 1.225 68 E HN 0.442 nan 8.360 nan 0.000 0.420 69 L N 5.546 126.212 121.223 -0.928 0.000 2.442 69 L HA 0.546 4.885 4.340 -0.002 0.000 0.261 69 L C -2.819 173.800 176.870 -0.419 0.000 1.000 69 L CA -1.928 52.475 54.840 -0.728 0.000 0.882 69 L CB 1.224 42.635 42.059 -1.080 0.000 1.207 69 L HN 0.330 nan 8.230 nan 0.000 0.443 70 P HA 0.157 nan 4.420 nan 0.000 0.274 70 P C 0.423 177.654 177.300 -0.115 0.000 1.231 70 P CA -0.102 62.914 63.100 -0.139 0.000 0.790 70 P CB 0.805 32.449 31.700 -0.094 0.000 0.951 71 E N 2.105 122.257 120.200 -0.079 0.000 2.160 71 E HA -0.249 4.099 4.350 -0.002 0.000 0.195 71 E C 1.706 178.269 176.600 -0.063 0.000 0.991 71 E CA 1.409 57.772 56.400 -0.062 0.000 0.810 71 E CB -0.369 29.308 29.700 -0.039 0.000 0.742 71 E HN 0.463 nan 8.360 nan 0.000 0.466 72 A N 0.893 123.678 122.820 -0.059 0.000 1.917 72 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 72 A C 2.094 179.639 177.584 -0.066 0.000 1.182 72 A CA 1.319 53.323 52.037 -0.056 0.000 0.633 72 A CB -0.620 18.351 19.000 -0.048 0.000 0.819 72 A HN 0.345 nan 8.150 nan 0.000 0.448 73 L N -0.434 120.744 121.223 -0.076 0.000 2.093 73 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 73 L C 2.622 179.428 176.870 -0.106 0.000 1.085 73 L CA 1.559 56.349 54.840 -0.083 0.000 0.755 73 L CB -0.948 41.063 42.059 -0.080 0.000 0.904 73 L HN 0.549 nan 8.230 nan 0.000 0.435 74 C N -0.983 118.252 119.300 -0.109 0.000 2.425 74 C HA -0.137 4.322 4.460 -0.002 0.000 0.277 74 C C 2.700 177.619 174.990 -0.118 0.000 1.280 74 C CA 0.457 59.398 59.018 -0.128 0.000 1.744 74 C CB -1.008 26.674 27.740 -0.097 0.000 1.989 74 C HN 0.451 nan 8.230 nan 0.000 0.491 75 R N 0.703 121.150 120.500 -0.088 0.000 2.193 75 R HA -0.055 4.284 4.340 -0.002 0.000 0.213 75 R C 1.958 178.212 176.300 -0.077 0.000 1.055 75 R CA 0.686 56.741 56.100 -0.075 0.000 0.995 75 R CB -0.254 30.012 30.300 -0.056 0.000 0.893 75 R HN 0.669 nan 8.270 nan 0.000 0.459 76 E N 0.271 120.422 120.200 -0.083 0.000 2.110 76 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 76 E C 0.428 176.970 176.600 -0.097 0.000 0.988 76 E CA 0.490 56.842 56.400 -0.080 0.000 0.804 76 E CB 0.016 29.669 29.700 -0.077 0.000 0.745 76 E HN 0.147 nan 8.360 nan 0.000 0.458 77 C N 2.730 121.951 119.300 -0.130 0.000 2.629 77 C HA 0.165 4.623 4.460 -0.002 0.000 0.410 77 C C -2.205 172.707 174.990 -0.130 0.000 1.339 77 C CA -2.194 56.728 59.018 -0.160 0.000 1.810 77 C CB -0.335 27.258 27.740 -0.244 0.000 2.549 77 C HN 0.101 nan 8.230 nan 0.000 0.589 78 P HA 0.081 nan 4.420 nan 0.000 0.263 78 P C -2.015 175.229 177.300 -0.092 0.000 1.175 78 P CA -0.694 62.355 63.100 -0.085 0.000 0.761 78 P CB -0.006 31.651 31.700 -0.071 0.000 0.794 79 P HA -0.209 nan 4.420 nan 0.000 0.216 79 P C 1.571 178.831 177.300 -0.066 0.000 1.153 79 P CA 1.424 64.484 63.100 -0.066 0.000 0.858 79 P CB 0.020 31.693 31.700 -0.045 0.000 0.789 80 R N 0.475 120.943 120.500 -0.054 0.000 2.081 80 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 80 R C 2.182 178.444 176.300 -0.063 0.000 1.131 80 R CA 1.804 57.879 56.100 -0.041 0.000 0.960 80 R CB -1.496 28.790 30.300 -0.024 0.000 0.856 80 R HN 0.255 nan 8.270 nan 0.000 0.436 81 Q N -0.400 119.343 119.800 -0.096 0.000 2.079 81 Q HA -0.095 4.244 4.340 -0.002 0.000 0.200 81 Q C 2.214 178.064 176.000 -0.249 0.000 0.974 81 Q CA 1.350 57.061 55.803 -0.154 0.000 0.840 81 Q CB -0.209 28.428 28.738 -0.168 0.000 0.898 81 Q HN 0.299 nan 8.270 nan 0.000 0.430 82 R N 0.478 120.843 120.500 -0.224 0.000 2.096 82 R HA -0.185 4.153 4.340 -0.002 0.000 0.240 82 R C 2.088 178.279 176.300 -0.181 0.000 1.139 82 R CA 1.472 57.424 56.100 -0.246 0.000 0.952 82 R CB -0.217 29.975 30.300 -0.180 0.000 0.854 82 R HN 0.232 nan 8.270 nan 0.000 0.436 83 A N 0.799 123.554 122.820 -0.108 0.000 1.930 83 A HA -0.075 4.243 4.320 -0.002 0.000 0.217 83 A C 2.212 179.778 177.584 -0.029 0.000 1.175 83 A CA 0.872 52.878 52.037 -0.052 0.000 0.627 83 A CB -0.395 18.590 19.000 -0.024 0.000 0.815 83 A HN 0.330 nan 8.150 nan 0.000 0.443 84 L N -0.997 120.203 121.223 -0.038 0.000 2.017 84 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 84 L C 2.655 179.532 176.870 0.011 0.000 1.073 84 L CA 1.478 56.351 54.840 0.054 0.000 0.745 84 L CB -0.339 41.783 42.059 0.104 0.000 0.894 84 L HN 0.334 nan 8.230 nan 0.000 0.432 85 R N -0.222 120.079 120.500 -0.333 0.000 2.299 85 R HA 0.003 4.342 4.340 -0.002 0.000 0.197 85 R C 0.011 176.267 176.300 -0.073 0.000 0.971 85 R CA -0.003 55.782 56.100 -0.526 0.000 1.030 85 R CB 0.015 29.694 30.300 -1.034 0.000 0.932 85 R HN 0.362 nan 8.270 nan 0.000 0.477 86 Q N 0.315 120.100 119.800 -0.025 0.000 2.452 86 Q HA -0.196 4.142 4.340 -0.002 0.000 0.318 86 Q C -0.716 175.339 176.000 0.092 0.000 1.386 86 Q CA 0.481 56.320 55.803 0.061 0.000 0.872 86 Q CB -1.215 27.601 28.738 0.129 0.000 1.151 86 Q HN 0.410 nan 8.270 nan 0.000 0.417 87 M N 1.375 120.958 119.600 -0.029 0.000 2.113 87 M HA 0.217 4.696 4.480 -0.002 0.000 0.352 87 M C -0.550 175.768 176.300 0.030 0.000 1.170 87 M CA 0.099 55.384 55.300 -0.026 0.000 1.053 87 M CB 0.704 33.077 32.600 -0.379 0.000 1.601 87 M HN 0.050 nan 8.290 nan 0.000 0.459 88 E N 6.179 126.466 120.200 0.144 0.000 2.340 88 E HA 0.569 4.917 4.350 -0.002 0.000 0.273 88 E C -2.664 174.046 176.600 0.183 0.000 0.891 88 E CA -1.605 54.877 56.400 0.136 0.000 0.757 88 E CB 1.972 31.772 29.700 0.167 0.000 1.231 88 E HN 0.478 nan 8.360 nan 0.000 0.439 89 P HA 0.327 nan 4.420 nan 0.000 0.274 89 P C -0.627 176.781 177.300 0.180 0.000 1.246 89 P CA -0.169 62.940 63.100 0.015 0.000 0.795 89 P CB 0.280 31.966 31.700 -0.023 0.000 1.006 90 F N -2.155 117.869 119.950 0.124 0.000 2.641 90 F HA 0.635 5.161 4.527 -0.002 0.000 0.308 90 F C -3.017 172.793 175.800 0.018 0.000 1.105 90 F CA -2.863 55.205 58.000 0.114 0.000 0.964 90 F CB 0.892 40.052 39.000 0.267 0.000 1.294 90 F HN 0.086 nan 8.300 nan 0.000 0.442 91 P HA 0.197 nan 4.420 nan 0.000 0.274 91 P C -0.695 176.646 177.300 0.069 0.000 1.246 91 P CA -0.351 62.782 63.100 0.056 0.000 0.795 91 P CB 1.491 33.189 31.700 -0.004 0.000 1.006 92 L N 1.967 123.195 121.223 0.009 0.000 2.490 92 L HA 0.153 4.492 4.340 -0.002 0.000 0.274 92 L C 0.142 176.975 176.870 -0.063 0.000 1.201 92 L CA 0.934 55.781 54.840 0.013 0.000 0.869 92 L CB -0.276 41.776 42.059 -0.011 0.000 1.123 92 L HN 0.329 nan 8.230 nan 0.000 0.484 93 R N 3.744 124.212 120.500 -0.053 0.000 2.604 93 R HA 0.678 5.017 4.340 -0.002 0.000 0.281 93 R C -1.677 174.588 176.300 -0.058 0.000 1.020 93 R CA -0.973 55.025 56.100 -0.170 0.000 0.899 93 R CB 2.258 32.381 30.300 -0.295 0.000 1.205 93 R HN 0.490 nan 8.270 nan 0.000 0.450 94 V N 3.660 123.458 119.914 -0.194 0.000 2.448 94 V HA 0.529 4.648 4.120 -0.002 0.000 0.295 94 V C -0.925 175.035 176.094 -0.222 0.000 1.025 94 V CA -0.604 61.656 62.300 -0.067 0.000 0.859 94 V CB 1.434 33.226 31.823 -0.053 0.000 0.988 94 V HN 0.528 nan 8.190 nan 0.000 0.431 95 F N 3.068 123.037 119.950 0.032 0.000 2.495 95 F HA 0.703 5.229 4.527 -0.002 0.000 0.327 95 F C -0.017 175.805 175.800 0.036 0.000 1.103 95 F CA -0.757 57.266 58.000 0.038 0.000 0.949 95 F CB 2.210 41.247 39.000 0.063 0.000 1.142 95 F HN 0.167 nan 8.300 nan 0.000 0.457 96 V N 3.114 123.147 119.914 0.199 0.000 2.555 96 V HA 0.303 4.422 4.120 -0.002 0.000 0.302 96 V C -0.514 175.663 176.094 0.138 0.000 1.038 96 V CA -1.290 61.088 62.300 0.129 0.000 0.887 96 V CB 1.569 33.429 31.823 0.063 0.000 0.991 96 V HN 0.817 nan 8.190 nan 0.000 0.434 97 N N 2.338 121.102 118.700 0.106 0.000 2.705 97 N HA -0.126 4.612 4.740 -0.002 0.000 0.255 97 N C -2.298 173.271 175.510 0.098 0.000 1.008 97 N CA 0.554 53.655 53.050 0.086 0.000 0.742 97 N CB -1.159 37.368 38.487 0.066 0.000 0.906 97 N HN 0.532 nan 8.380 nan 0.000 0.541 98 P HA 0.304 nan 4.420 nan 0.000 0.279 98 P C -0.216 177.095 177.300 0.019 0.000 1.252 98 P CA -0.265 62.879 63.100 0.073 0.000 0.811 98 P CB 1.188 32.889 31.700 0.003 0.000 1.035 99 S N 0.883 116.580 115.700 -0.005 0.000 2.568 99 S HA 0.693 5.162 4.470 -0.002 0.000 0.293 99 S C -0.863 173.702 174.600 -0.058 0.000 1.089 99 S CA -0.872 57.315 58.200 -0.022 0.000 0.945 99 S CB 1.300 64.497 63.200 -0.006 0.000 1.077 99 S HN 0.434 nan 8.310 nan 0.000 0.485 100 L N 1.553 122.741 121.223 -0.058 0.000 2.334 100 L HA 0.721 5.060 4.340 -0.002 0.000 0.276 100 L C -0.381 176.441 176.870 -0.080 0.000 1.014 100 L CA -0.702 54.090 54.840 -0.080 0.000 0.815 100 L CB 1.649 43.669 42.059 -0.065 0.000 1.268 100 L HN 0.926 nan 8.230 nan 0.000 0.428 101 R N 3.666 124.106 120.500 -0.100 0.000 2.513 101 R HA 0.574 4.913 4.340 -0.002 0.000 0.301 101 R C -1.657 174.548 176.300 -0.159 0.000 0.968 101 R CA -0.685 55.346 56.100 -0.116 0.000 0.872 101 R CB 1.843 32.089 30.300 -0.091 0.000 1.177 101 R HN 0.514 nan 8.270 nan 0.000 0.444 102 V N 6.872 126.647 119.914 -0.232 0.000 2.508 102 V HA 0.092 4.210 4.120 -0.002 0.000 0.281 102 V C 1.067 177.015 176.094 -0.244 0.000 1.041 102 V CA 0.124 62.222 62.300 -0.337 0.000 1.016 102 V CB 1.329 32.746 31.823 -0.676 0.000 0.984 102 V HN 0.829 nan 8.190 nan 0.000 0.478 103 L N 2.272 123.384 121.223 -0.184 0.000 2.470 103 L HA 0.386 4.725 4.340 -0.002 0.000 0.219 103 L C 0.441 177.249 176.870 -0.103 0.000 1.071 103 L CA 0.476 55.241 54.840 -0.126 0.000 0.850 103 L CB 0.380 42.379 42.059 -0.101 0.000 1.040 103 L HN 0.595 nan 8.230 nan 0.000 0.475 104 D N -0.427 119.918 120.400 -0.092 0.000 2.575 104 D HA 0.130 4.769 4.640 -0.002 0.000 0.250 104 D C 0.429 176.721 176.300 -0.012 0.000 1.279 104 D CA -0.074 53.901 54.000 -0.042 0.000 0.925 104 D CB 1.689 42.487 40.800 -0.003 0.000 1.261 104 D HN -0.038 nan 8.370 nan 0.000 0.567 105 S N 2.961 118.644 115.700 -0.029 0.000 2.631 105 S HA 0.062 4.530 4.470 -0.002 0.000 0.217 105 S C 1.038 175.787 174.600 0.247 0.000 0.958 105 S CA -0.496 57.741 58.200 0.062 0.000 0.920 105 S CB 0.047 63.189 63.200 -0.096 0.000 0.776 105 S HN 0.457 nan 8.310 nan 0.000 0.517 106 R N 1.354 121.938 120.500 0.139 0.000 2.585 106 R HA 0.229 4.568 4.340 -0.002 0.000 0.275 106 R C -0.744 175.635 176.300 0.132 0.000 1.018 106 R CA -0.074 56.091 56.100 0.109 0.000 1.072 106 R CB 0.205 30.545 30.300 0.066 0.000 0.953 106 R HN 0.383 nan 8.270 nan 0.000 0.419 107 L N 5.360 126.621 121.223 0.063 0.000 2.307 107 L HA 0.415 4.754 4.340 -0.002 0.000 0.282 107 L C -0.468 176.379 176.870 -0.039 0.000 1.051 107 L CA -0.986 53.843 54.840 -0.017 0.000 0.804 107 L CB 1.750 43.768 42.059 -0.068 0.000 1.197 107 L HN 0.496 nan 8.230 nan 0.000 0.431 108 V N -0.572 119.309 119.914 -0.055 0.000 2.588 108 V HA 0.631 4.750 4.120 -0.002 0.000 0.304 108 V C -0.275 175.718 176.094 -0.167 0.000 1.042 108 V CA -0.363 61.883 62.300 -0.091 0.000 0.877 108 V CB 1.623 33.473 31.823 0.044 0.000 0.996 108 V HN 0.687 nan 8.190 nan 0.000 0.425 109 T N 5.689 120.030 114.554 -0.356 0.000 2.792 109 T HA 0.833 5.182 4.350 -0.002 0.000 0.280 109 T C -1.068 173.295 174.700 -0.563 0.000 0.990 109 T CA 0.064 61.986 62.100 -0.297 0.000 0.960 109 T CB 0.728 69.472 68.868 -0.207 0.000 0.939 109 T HN 0.571 nan 8.240 nan 0.000 0.439 110 F N 2.319 122.334 119.950 0.109 0.000 2.662 110 F HA 0.517 5.043 4.527 -0.001 0.000 0.312 110 F C -2.507 173.386 175.800 0.156 0.000 1.113 110 F CA -2.423 55.683 58.000 0.176 0.000 0.951 110 F CB 1.541 40.761 39.000 0.366 0.000 1.344 110 F HN 0.280 nan 8.300 nan 0.000 0.462 111 P HA 0.260 nan 4.420 nan 0.000 0.275 111 P C -1.425 176.013 177.300 0.230 0.000 1.227 111 P CA -0.175 63.074 63.100 0.247 0.000 0.781 111 P CB 0.612 32.426 31.700 0.190 0.000 0.906 112 E N 0.996 121.232 120.200 0.060 0.000 2.429 112 E HA 0.801 5.150 4.350 -0.002 0.000 0.276 112 E C -0.940 175.426 176.600 -0.390 0.000 0.953 112 E CA -1.276 55.065 56.400 -0.098 0.000 0.787 112 E CB 1.622 31.228 29.700 -0.155 0.000 1.307 112 E HN 0.390 nan 8.360 nan 0.000 0.458 113 G N -0.572 107.979 108.800 -0.415 0.000 2.730 113 G HA2 0.570 4.528 3.960 -0.002 0.000 0.289 113 G HA3 0.570 4.528 3.960 -0.002 0.000 0.289 113 G C -1.578 173.107 174.900 -0.358 0.000 1.341 113 G CA -0.737 44.059 45.100 -0.508 0.000 0.932 113 G HN 0.640 nan 8.290 nan 0.000 0.481 114 C N -0.116 119.151 119.300 -0.055 0.000 2.609 114 C HA 0.595 5.053 4.460 -0.002 0.000 0.313 114 C C 1.160 176.305 174.990 0.259 0.000 1.175 114 C CA -0.584 58.597 59.018 0.271 0.000 1.434 114 C CB 1.433 29.549 27.740 0.628 0.000 2.005 114 C HN 0.831 nan 8.230 nan 0.000 0.471 115 E N 1.590 121.916 120.200 0.210 0.000 2.333 115 E HA -0.085 4.264 4.350 -0.002 0.000 0.198 115 E C 1.641 178.354 176.600 0.188 0.000 1.007 115 E CA 1.030 57.526 56.400 0.160 0.000 0.845 115 E CB 0.141 29.902 29.700 0.102 0.000 0.766 115 E HN 0.716 nan 8.360 nan 0.000 0.507 116 S N 0.016 115.867 115.700 0.253 0.000 2.575 116 S HA 0.078 4.546 4.470 -0.002 0.000 0.215 116 S C 0.681 175.447 174.600 0.277 0.000 0.966 116 S CA -0.047 58.296 58.200 0.239 0.000 0.911 116 S CB 0.653 64.000 63.200 0.245 0.000 0.780 116 S HN -0.063 nan 8.310 nan 0.000 0.514 117 V N 2.006 122.134 119.914 0.357 0.000 2.468 117 V HA 0.435 4.554 4.120 -0.002 0.000 0.256 117 V C 0.225 176.599 176.094 0.467 0.000 0.998 117 V CA -1.004 61.543 62.300 0.411 0.000 1.114 117 V CB 0.050 32.181 31.823 0.515 0.000 1.378 117 V HN 0.366 nan 8.190 nan 0.000 0.573 118 A N 1.142 124.163 122.820 0.336 0.000 2.566 118 A HA 0.484 4.803 4.320 -0.002 0.000 0.245 118 A C 1.559 179.261 177.584 0.197 0.000 1.056 118 A CA 1.198 53.374 52.037 0.232 0.000 0.757 118 A CB -0.260 18.840 19.000 0.168 0.000 0.979 118 A HN 2.011 nan 8.150 nan 0.000 0.508 119 G N 0.669 109.496 108.800 0.045 0.000 2.159 119 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.227 119 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.227 119 G C -0.180 174.363 174.900 -0.594 0.000 0.986 119 G CA 0.233 45.176 45.100 -0.262 0.000 0.651 119 G HN 0.806 nan 8.290 nan 0.000 0.523 120 F N -0.506 119.429 119.950 -0.024 0.000 2.603 120 F HA 0.848 5.374 4.527 -0.002 0.000 0.317 120 F C 0.338 176.081 175.800 -0.095 0.000 1.066 120 F CA -1.078 56.812 58.000 -0.183 0.000 0.941 120 F CB 1.837 40.658 39.000 -0.297 0.000 1.291 120 F HN 0.003 nan 8.300 nan 0.000 0.472 121 L N 1.439 122.674 121.223 0.021 0.000 2.350 121 L HA 0.982 5.321 4.340 -0.002 0.000 0.260 121 L C -0.868 176.113 176.870 0.184 0.000 1.015 121 L CA -1.030 53.840 54.840 0.050 0.000 0.821 121 L CB 2.213 44.276 42.059 0.007 0.000 1.370 121 L HN 0.775 nan 8.230 nan 0.000 0.416 122 A N 0.213 123.217 122.820 0.306 0.000 2.612 122 A HA 0.605 4.924 4.320 -0.002 0.000 0.293 122 A C -1.359 176.386 177.584 0.268 0.000 1.075 122 A CA -0.469 51.785 52.037 0.361 0.000 0.680 122 A CB 1.264 20.628 19.000 0.606 0.000 1.279 122 A HN 0.646 nan 8.150 nan 0.000 0.411 123 C N 0.861 120.285 119.300 0.206 0.000 2.637 123 C HA 0.570 5.028 4.460 -0.002 0.000 0.418 123 C C 0.236 175.315 174.990 0.147 0.000 1.319 123 C CA 0.011 59.123 59.018 0.156 0.000 1.949 123 C CB -0.294 27.505 27.740 0.097 0.000 2.639 123 C HN 0.550 nan 8.230 nan 0.000 0.594 124 V N 5.851 125.834 119.914 0.115 0.000 2.623 124 V HA 0.384 4.503 4.120 -0.002 0.000 0.304 124 V C -2.357 173.733 176.094 -0.008 0.000 1.054 124 V CA -1.297 61.048 62.300 0.075 0.000 0.882 124 V CB 2.030 33.927 31.823 0.124 0.000 1.002 124 V HN 0.688 nan 8.190 nan 0.000 0.424 125 P HA 0.475 nan 4.420 nan 0.000 0.276 125 P C -0.845 176.326 177.300 -0.215 0.000 1.230 125 P CA -0.370 62.651 63.100 -0.133 0.000 0.776 125 P CB 0.798 32.410 31.700 -0.147 0.000 0.888 126 R N 2.031 122.395 120.500 -0.226 0.000 2.740 126 R HA 0.456 4.795 4.340 -0.002 0.000 0.273 126 R C -0.160 175.977 176.300 -0.272 0.000 0.998 126 R CA -0.946 54.967 56.100 -0.312 0.000 0.900 126 R CB 0.968 31.177 30.300 -0.152 0.000 1.223 126 R HN 0.383 nan 8.270 nan 0.000 0.466 127 F N 1.194 121.125 119.950 -0.032 0.000 2.506 127 F HA -0.043 4.483 4.527 -0.002 0.000 0.351 127 F C 2.162 177.946 175.800 -0.027 0.000 1.136 127 F CA -0.039 57.941 58.000 -0.033 0.000 1.298 127 F CB 0.678 39.649 39.000 -0.049 0.000 1.145 127 F HN 0.487 nan 8.300 nan 0.000 0.593 128 Q N 2.479 122.393 119.800 0.189 0.000 2.124 128 Q HA 0.050 4.388 4.340 -0.002 0.000 0.202 128 Q C -0.364 175.674 176.000 0.062 0.000 0.977 128 Q CA 1.421 57.289 55.803 0.108 0.000 0.850 128 Q CB 0.134 28.927 28.738 0.091 0.000 0.901 128 Q HN 0.666 nan 8.270 nan 0.000 0.429 129 A N -0.698 122.148 122.820 0.044 0.000 2.520 129 A HA 0.660 4.979 4.320 -0.002 0.000 0.298 129 A C -1.207 176.333 177.584 -0.072 0.000 1.051 129 A CA -0.194 51.822 52.037 -0.036 0.000 0.690 129 A CB 1.541 20.513 19.000 -0.047 0.000 1.281 129 A HN 0.447 nan 8.150 nan 0.000 0.402 130 V N -0.424 119.409 119.914 -0.134 0.000 3.206 130 V HA 0.913 5.032 4.120 -0.002 0.000 0.305 130 V C -1.098 174.869 176.094 -0.212 0.000 1.257 130 V CA -0.839 61.368 62.300 -0.155 0.000 1.057 130 V CB 1.597 33.348 31.823 -0.120 0.000 1.075 130 V HN 1.328 nan 8.190 nan 0.000 0.443 131 Q N 1.756 121.447 119.800 -0.182 0.000 2.375 131 Q HA 0.799 5.138 4.340 -0.002 0.000 0.271 131 Q C -1.194 174.705 176.000 -0.167 0.000 1.074 131 Q CA -0.718 54.975 55.803 -0.183 0.000 0.808 131 Q CB 3.017 31.690 28.738 -0.109 0.000 1.327 131 Q HN 0.982 nan 8.270 nan 0.000 0.441 132 I N 1.559 122.017 120.570 -0.187 0.000 2.404 132 I HA 0.528 4.697 4.170 -0.002 0.000 0.293 132 I C -1.292 174.751 176.117 -0.124 0.000 0.992 132 I CA -0.522 60.631 61.300 -0.244 0.000 1.149 132 I CB 1.828 39.528 38.000 -0.499 0.000 1.315 132 I HN 0.785 nan 8.210 nan 0.000 0.446 133 S N 4.694 120.367 115.700 -0.045 0.000 2.526 133 S HA 0.967 5.436 4.470 -0.002 0.000 0.293 133 S C -0.199 174.512 174.600 0.186 0.000 1.092 133 S CA -0.484 57.791 58.200 0.126 0.000 0.980 133 S CB 1.843 65.089 63.200 0.076 0.000 1.048 133 S HN 1.032 nan 8.310 nan 0.000 0.483 134 G N 1.007 110.014 108.800 0.346 0.000 2.427 134 G HA2 0.472 4.431 3.960 -0.002 0.000 0.306 134 G HA3 0.472 4.431 3.960 -0.002 0.000 0.306 134 G C -2.088 172.957 174.900 0.242 0.000 1.280 134 G CA -0.858 44.428 45.100 0.309 0.000 0.837 134 G HN 0.599 nan 8.290 nan 0.000 0.482 135 L N 1.180 122.495 121.223 0.155 0.000 2.344 135 L HA 0.412 4.751 4.340 -0.002 0.000 0.272 135 L C -0.187 176.652 176.870 -0.053 0.000 1.035 135 L CA -1.140 53.725 54.840 0.042 0.000 0.807 135 L CB 1.366 43.446 42.059 0.035 0.000 1.237 135 L HN 0.519 nan 8.230 nan 0.000 0.442 136 D N 1.632 121.963 120.400 -0.116 0.000 2.377 136 D HA 0.121 4.759 4.640 -0.002 0.000 0.245 136 D C -1.850 174.404 176.300 -0.078 0.000 1.196 136 D CA -1.395 52.511 54.000 -0.157 0.000 0.962 136 D CB 0.482 41.182 40.800 -0.166 0.000 1.127 136 D HN 0.271 nan 8.370 nan 0.000 0.471 137 P HA -0.066 nan 4.420 nan 0.000 0.222 137 P C 0.837 178.119 177.300 -0.030 0.000 1.147 137 P CA 0.756 63.835 63.100 -0.035 0.000 0.790 137 P CB 0.251 31.932 31.700 -0.032 0.000 0.780 138 N N -0.737 117.938 118.700 -0.042 0.000 2.331 138 N HA -0.033 4.706 4.740 -0.002 0.000 0.180 138 N C 1.526 177.022 175.510 -0.022 0.000 1.019 138 N CA 1.718 54.750 53.050 -0.030 0.000 0.881 138 N CB -0.339 38.128 38.487 -0.034 0.000 0.972 138 N HN 0.239 nan 8.380 nan 0.000 0.435 139 G N 0.170 108.955 108.800 -0.025 0.000 2.183 139 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.168 139 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.168 139 G C -0.267 174.627 174.900 -0.011 0.000 1.008 139 G CA -0.489 44.604 45.100 -0.012 0.000 0.677 139 G HN 0.280 nan 8.290 nan 0.000 0.498 140 E N 0.455 120.640 120.200 -0.024 0.000 2.313 140 E HA 0.421 4.770 4.350 -0.002 0.000 0.276 140 E C 0.480 177.072 176.600 -0.013 0.000 1.031 140 E CA -0.517 55.871 56.400 -0.019 0.000 0.857 140 E CB 0.823 30.506 29.700 -0.029 0.000 1.040 140 E HN 0.283 nan 8.360 nan 0.000 0.408 141 Q N 2.191 121.996 119.800 0.009 0.000 2.364 141 Q HA 0.237 4.576 4.340 -0.002 0.000 0.267 141 Q C -1.292 174.731 176.000 0.038 0.000 0.999 141 Q CA 0.098 55.922 55.803 0.035 0.000 0.886 141 Q CB 1.084 29.847 28.738 0.041 0.000 1.243 141 Q HN 0.289 nan 8.270 nan 0.000 0.415 142 V N 4.217 124.184 119.914 0.088 0.000 3.012 142 V HA 0.655 4.774 4.120 -0.002 0.000 0.307 142 V C -1.676 174.572 176.094 0.257 0.000 1.166 142 V CA -0.735 61.637 62.300 0.121 0.000 0.974 142 V CB 2.580 34.422 31.823 0.031 0.000 1.040 142 V HN 0.597 nan 8.190 nan 0.000 0.428 143 V N 5.665 125.716 119.914 0.229 0.000 2.417 143 V HA 0.528 4.647 4.120 -0.002 0.000 0.291 143 V C -1.023 175.271 176.094 0.333 0.000 1.024 143 V CA -0.438 62.006 62.300 0.240 0.000 0.861 143 V CB 1.644 33.546 31.823 0.131 0.000 0.985 143 V HN 0.927 nan 8.190 nan 0.000 0.436 144 W N 5.069 126.447 121.300 0.131 0.000 2.471 144 W HA 0.615 5.273 4.660 -0.003 0.000 0.318 144 W C -0.498 176.014 176.519 -0.013 0.000 1.034 144 W CA -0.889 56.509 57.345 0.087 0.000 1.224 144 W CB 1.411 30.984 29.460 0.189 0.000 1.335 144 W HN 0.562 nan 8.180 nan 0.000 0.452 145 Q N 4.236 123.910 119.800 -0.211 0.000 2.312 145 Q HA 0.825 5.163 4.340 -0.002 0.000 0.263 145 Q C -0.582 175.063 176.000 -0.592 0.000 0.995 145 Q CA -0.683 54.919 55.803 -0.335 0.000 0.853 145 Q CB 2.154 30.816 28.738 -0.127 0.000 1.300 145 Q HN 0.516 nan 8.270 nan 0.000 0.448 146 A N 1.285 123.744 122.820 -0.603 0.000 2.602 146 A HA 0.846 5.165 4.320 -0.002 0.000 0.290 146 A C -1.113 176.288 177.584 -0.305 0.000 1.114 146 A CA -0.589 51.120 52.037 -0.546 0.000 0.683 146 A CB 1.652 20.024 19.000 -1.046 0.000 1.281 146 A HN 0.715 nan 8.150 nan 0.000 0.416 147 S N -0.936 114.663 115.700 -0.169 0.000 2.704 147 S HA 0.915 5.384 4.470 -0.002 0.000 0.296 147 S C 0.685 175.292 174.600 0.012 0.000 1.138 147 S CA 0.310 58.473 58.200 -0.062 0.000 0.875 147 S CB 0.856 64.047 63.200 -0.015 0.000 1.151 147 S HN 2.831 nan 8.310 nan 0.000 0.500 148 G N 1.005 109.849 108.800 0.073 0.000 2.566 148 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.280 148 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.280 148 G C 0.643 175.661 174.900 0.197 0.000 1.225 148 G CA 0.422 45.624 45.100 0.170 0.000 0.966 148 G HN 0.965 nan 8.290 nan 0.000 0.560 149 W N 1.461 122.791 121.300 0.050 0.000 2.363 149 W HA -0.006 4.654 4.660 0.000 0.000 0.296 149 W C 2.871 179.456 176.519 0.109 0.000 1.212 149 W CA 2.731 60.111 57.345 0.058 0.000 1.260 149 W CB -0.614 28.862 29.460 0.026 0.000 1.131 149 W HN 0.820 nan 8.180 nan 0.000 0.530 150 A N 0.763 123.736 122.820 0.255 0.000 1.908 150 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 150 A C 2.094 179.573 177.584 -0.175 0.000 1.181 150 A CA 2.663 54.762 52.037 0.104 0.000 0.627 150 A CB -1.311 17.644 19.000 -0.075 0.000 0.818 150 A HN 0.274 nan 8.150 nan 0.000 0.445 151 A N -0.283 122.428 122.820 -0.180 0.000 1.933 151 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 151 A C 2.240 179.734 177.584 -0.149 0.000 1.175 151 A CA 1.842 53.764 52.037 -0.192 0.000 0.628 151 A CB -0.515 18.416 19.000 -0.115 0.000 0.814 151 A HN 0.612 nan 8.150 nan 0.000 0.444 152 R N -0.122 120.264 120.500 -0.189 0.000 2.081 152 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 152 R C 1.898 178.050 176.300 -0.247 0.000 1.131 152 R CA 1.865 57.800 56.100 -0.275 0.000 0.960 152 R CB -0.444 29.522 30.300 -0.557 0.000 0.856 152 R HN 0.526 nan 8.270 nan 0.000 0.436 153 I N 0.705 121.118 120.570 -0.261 0.000 2.179 153 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 153 I C 2.324 178.458 176.117 0.028 0.000 1.088 153 I CA 1.335 62.585 61.300 -0.083 0.000 1.357 153 I CB -0.261 37.796 38.000 0.095 0.000 1.051 153 I HN 0.224 nan 8.210 nan 0.000 0.409 154 I N 0.353 120.906 120.570 -0.029 0.000 2.208 154 I HA -0.353 3.816 4.170 -0.002 0.000 0.245 154 I C 2.635 178.746 176.117 -0.010 0.000 1.097 154 I CA 1.643 62.920 61.300 -0.038 0.000 1.363 154 I CB -0.408 37.487 38.000 -0.175 0.000 1.051 154 I HN 0.326 nan 8.210 nan 0.000 0.413 155 Q N -0.583 119.206 119.800 -0.019 0.000 2.079 155 Q HA -0.269 4.069 4.340 -0.002 0.000 0.200 155 Q C 2.153 178.170 176.000 0.028 0.000 0.974 155 Q CA 1.842 57.648 55.803 0.006 0.000 0.840 155 Q CB -0.304 28.433 28.738 -0.001 0.000 0.898 155 Q HN 0.576 nan 8.270 nan 0.000 0.430 156 H N 0.342 119.379 119.070 -0.055 0.000 2.319 156 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 156 H C 1.846 177.194 175.328 0.034 0.000 1.092 156 H CA 1.676 57.701 56.048 -0.038 0.000 1.302 156 H CB 0.336 30.074 29.762 -0.039 0.000 1.373 156 H HN 0.067 nan 8.280 nan 0.000 0.497 157 E N -0.268 120.110 120.200 0.296 0.000 2.107 157 E HA -0.100 4.248 4.350 -0.002 0.000 0.191 157 E C 2.117 178.823 176.600 0.177 0.000 0.982 157 E CA 0.884 57.473 56.400 0.316 0.000 0.809 157 E CB -0.068 29.785 29.700 0.254 0.000 0.756 157 E HN 0.475 nan 8.360 nan 0.000 0.459 158 M N 0.662 120.310 119.600 0.079 0.000 2.159 158 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 158 M C 1.311 177.622 176.300 0.018 0.000 1.063 158 M CA 1.277 56.598 55.300 0.035 0.000 1.110 158 M CB -0.833 31.764 32.600 -0.006 0.000 1.374 158 M HN 0.038 nan 8.290 nan 0.000 0.411 159 D N -0.574 119.804 120.400 -0.037 0.000 2.149 159 D HA -0.161 4.477 4.640 -0.002 0.000 0.198 159 D C 1.970 178.214 176.300 -0.094 0.000 0.990 159 D CA 1.060 54.998 54.000 -0.103 0.000 0.839 159 D CB -0.350 40.322 40.800 -0.213 0.000 0.948 159 D HN 0.388 nan 8.370 nan 0.000 0.460 160 H N -0.038 119.003 119.070 -0.049 0.000 2.421 160 H HA -0.009 4.546 4.556 -0.002 0.000 0.298 160 H C 2.096 177.424 175.328 0.000 0.000 1.087 160 H CA 0.657 56.692 56.048 -0.022 0.000 1.330 160 H CB -0.033 29.738 29.762 0.015 0.000 1.388 160 H HN 0.225 nan 8.280 nan 0.000 0.526 161 L N 0.367 121.668 121.223 0.130 0.000 2.478 161 L HA -0.085 4.253 4.340 -0.002 0.000 0.223 161 L C 1.482 178.380 176.870 0.048 0.000 1.140 161 L CA 0.566 55.456 54.840 0.082 0.000 0.842 161 L CB -0.036 42.064 42.059 0.068 0.000 0.953 161 L HN 0.128 nan 8.230 nan 0.000 0.452 162 Q N 0.072 119.889 119.800 0.029 0.000 2.246 162 Q HA 0.177 4.516 4.340 -0.002 0.000 0.202 162 Q C 1.321 177.323 176.000 0.002 0.000 0.883 162 Q CA 0.635 56.444 55.803 0.010 0.000 0.952 162 Q CB 0.927 29.662 28.738 -0.004 0.000 1.078 162 Q HN 0.503 nan 8.270 nan 0.000 0.493 163 G N 0.966 109.776 108.800 0.016 0.000 2.136 163 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 163 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 163 G C 0.109 174.991 174.900 -0.029 0.000 0.989 163 G CA 0.273 45.379 45.100 0.011 0.000 0.682 163 G HN 0.432 nan 8.290 nan 0.000 0.522 164 C N 0.877 120.133 119.300 -0.074 0.000 2.355 164 C HA 0.871 5.330 4.460 -0.002 0.000 0.332 164 C C 0.642 175.487 174.990 -0.241 0.000 1.255 164 C CA -0.847 58.094 59.018 -0.127 0.000 1.792 164 C CB 0.172 27.840 27.740 -0.120 0.000 2.300 164 C HN 0.435 nan 8.230 nan 0.000 0.515 165 L N 5.023 126.118 121.223 -0.214 0.000 2.286 165 L HA 0.528 4.867 4.340 -0.002 0.000 0.265 165 L C 0.851 177.602 176.870 -0.199 0.000 1.012 165 L CA -0.743 53.945 54.840 -0.252 0.000 0.818 165 L CB 1.444 43.416 42.059 -0.144 0.000 1.337 165 L HN 0.865 nan 8.230 nan 0.000 0.438 166 F N 0.336 120.163 119.950 -0.205 0.000 2.325 166 F HA -0.048 4.479 4.527 -0.001 0.000 0.299 166 F C 1.952 177.727 175.800 -0.043 0.000 1.090 166 F CA 0.666 58.604 58.000 -0.103 0.000 1.392 166 F CB -0.633 38.387 39.000 0.033 0.000 1.053 166 F HN 0.391 nan 8.300 nan 0.000 0.521 167 I N -0.928 119.073 120.570 -0.947 0.000 2.800 167 I HA -0.182 3.987 4.170 -0.002 0.000 0.266 167 I C 0.891 176.787 176.117 -0.367 0.000 1.249 167 I CA 1.385 62.262 61.300 -0.706 0.000 1.458 167 I CB -0.748 36.826 38.000 -0.710 0.000 1.093 167 I HN 0.031 nan 8.210 nan 0.000 0.466 168 D N 1.593 121.834 120.400 -0.265 0.000 2.348 168 D HA 0.008 4.647 4.640 -0.002 0.000 0.211 168 D C 1.575 177.796 176.300 -0.132 0.000 0.998 168 D CA 0.802 54.695 54.000 -0.179 0.000 0.873 168 D CB 0.189 40.901 40.800 -0.146 0.000 0.925 168 D HN 0.546 nan 8.370 nan 0.000 0.524 169 K N -0.114 120.220 120.400 -0.110 0.000 2.477 169 K HA 0.195 4.514 4.320 -0.002 0.000 0.208 169 K C 0.816 177.395 176.600 -0.035 0.000 1.117 169 K CA -0.157 56.088 56.287 -0.071 0.000 1.039 169 K CB 0.975 33.437 32.500 -0.063 0.000 0.937 169 K HN 0.151 nan 8.250 nan 0.000 0.570 170 M N 0.371 119.959 119.600 -0.020 0.000 2.198 170 M HA 0.202 4.681 4.480 -0.002 0.000 0.315 170 M C -0.074 176.235 176.300 0.015 0.000 1.134 170 M CA 0.124 55.456 55.300 0.052 0.000 1.171 170 M CB 0.438 33.106 32.600 0.113 0.000 1.413 170 M HN -0.237 nan 8.290 nan 0.000 0.467 171 D N 1.350 121.778 120.400 0.047 0.000 2.374 171 D HA 0.123 4.762 4.640 -0.002 0.000 0.240 171 D C 0.913 177.243 176.300 0.051 0.000 1.229 171 D CA -0.011 54.006 54.000 0.028 0.000 0.895 171 D CB 0.866 41.685 40.800 0.030 0.000 1.046 171 D HN 0.752 nan 8.370 nan 0.000 0.498 172 S N 3.875 119.577 115.700 0.003 0.000 2.474 172 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 172 S C 1.562 176.191 174.600 0.047 0.000 0.997 172 S CA 0.380 58.574 58.200 -0.010 0.000 0.949 172 S CB -0.069 63.071 63.200 -0.099 0.000 0.766 172 S HN 0.499 nan 8.310 nan 0.000 0.517 173 R N 1.265 121.786 120.500 0.036 0.000 2.323 173 R HA 0.050 4.389 4.340 -0.002 0.000 0.198 173 R C 1.556 177.898 176.300 0.070 0.000 0.988 173 R CA 1.242 57.366 56.100 0.040 0.000 1.041 173 R CB -0.337 29.971 30.300 0.013 0.000 0.926 173 R HN 0.762 nan 8.270 nan 0.000 0.476 174 T N -3.052 111.568 114.554 0.111 0.000 3.054 174 T HA 0.105 4.454 4.350 -0.002 0.000 0.255 174 T C 0.239 175.057 174.700 0.197 0.000 1.035 174 T CA -0.519 61.656 62.100 0.126 0.000 0.941 174 T CB -0.118 68.818 68.868 0.114 0.000 1.026 174 T HN -0.007 nan 8.240 nan 0.000 0.533 175 F N 3.058 123.048 119.950 0.068 0.000 2.529 175 F HA 0.487 5.013 4.527 -0.002 0.000 0.365 175 F C 0.334 176.210 175.800 0.126 0.000 1.102 175 F CA 0.494 58.563 58.000 0.115 0.000 1.271 175 F CB 0.809 39.833 39.000 0.040 0.000 1.120 175 F HN 0.122 nan 8.300 nan 0.000 0.579 176 T N 6.146 120.540 114.554 -0.266 0.000 2.982 176 T HA 0.256 4.605 4.350 -0.002 0.000 0.321 176 T C -0.835 173.742 174.700 -0.205 0.000 1.229 176 T CA -1.007 61.014 62.100 -0.131 0.000 1.044 176 T CB 0.576 69.425 68.868 -0.031 0.000 1.184 176 T HN 0.645 nan 8.240 nan 0.000 0.477 177 N N 1.859 120.420 118.700 -0.232 0.000 2.395 177 N HA 0.017 4.756 4.740 -0.002 0.000 0.246 177 N C 1.939 177.146 175.510 -0.505 0.000 1.246 177 N CA 0.441 53.088 53.050 -0.672 0.000 0.879 177 N CB 1.490 39.316 38.487 -1.103 0.000 1.098 177 N HN 0.622 nan 8.380 nan 0.000 0.444 178 V N 1.120 120.757 119.914 -0.462 0.000 2.913 178 V HA -0.194 3.924 4.120 -0.002 0.000 0.260 178 V C 1.478 177.491 176.094 -0.134 0.000 1.098 178 V CA 1.238 63.408 62.300 -0.217 0.000 1.121 178 V CB -1.312 30.423 31.823 -0.146 0.000 0.714 178 V HN 0.729 nan 8.190 nan 0.000 0.487 179 Y N -2.677 117.570 120.300 -0.088 0.000 2.529 179 Y HA 0.436 4.984 4.550 -0.002 0.000 0.290 179 Y C 0.846 176.612 175.900 -0.222 0.000 1.177 179 Y CA -1.998 56.014 58.100 -0.147 0.000 1.305 179 Y CB -0.960 37.389 38.460 -0.184 0.000 1.047 179 Y HN 0.321 nan 8.280 nan 0.000 0.522 180 W N 3.202 124.431 121.300 -0.119 0.000 2.573 180 W HA 0.633 5.292 4.660 -0.002 0.000 0.326 180 W C -0.286 176.208 176.519 -0.041 0.000 1.049 180 W CA -1.098 56.230 57.345 -0.028 0.000 1.220 180 W CB 1.580 30.995 29.460 -0.076 0.000 1.373 180 W HN -0.082 nan 8.180 nan 0.000 0.507 181 M N 1.294 121.052 119.600 0.263 0.000 2.520 181 M HA 0.542 5.021 4.480 -0.002 0.000 0.280 181 M C -1.524 174.875 176.300 0.165 0.000 1.232 181 M CA -1.139 54.255 55.300 0.158 0.000 0.892 181 M CB 2.110 34.754 32.600 0.072 0.000 1.728 181 M HN 0.246 nan 8.290 nan 0.000 0.475 182 K N 1.861 122.333 120.400 0.119 0.000 2.218 182 K HA 0.648 4.967 4.320 -0.002 0.000 0.276 182 K C -0.490 176.153 176.600 0.071 0.000 1.022 182 K CA -0.570 55.777 56.287 0.099 0.000 0.946 182 K CB 1.695 34.242 32.500 0.079 0.000 1.000 182 K HN 0.606 nan 8.250 nan 0.000 0.468 183 V N -0.819 119.133 119.914 0.063 0.000 3.078 183 V HA 0.405 4.524 4.120 -0.002 0.000 0.311 183 V C -0.602 175.514 176.094 0.036 0.000 1.138 183 V CA -1.391 60.934 62.300 0.042 0.000 1.007 183 V CB 1.892 33.736 31.823 0.034 0.000 1.045 183 V HN 0.592 nan 8.190 nan 0.000 0.432 184 N N 2.351 121.065 118.700 0.025 0.000 2.497 184 N HA 0.245 4.984 4.740 -0.002 0.000 0.271 184 N C -0.287 175.235 175.510 0.020 0.000 1.142 184 N CA 0.003 53.066 53.050 0.021 0.000 0.965 184 N CB 0.742 39.237 38.487 0.014 0.000 1.077 184 N HN 0.816 nan 8.380 nan 0.000 0.462 185 D N 0.000 120.413 120.400 0.021 0.000 6.856 185 D HA 0.000 4.639 4.640 -0.002 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 0.021 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683