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 3c2b_1_B DATA FIRST_RESID 11 DATA SEQUENCE FSPRQNAVLD QALRLLVEGG EKALTTSGLA RAANCSKESL YKWFGDRDGL DATA SEQUENCE LAAXITFQQS KVXXXXXXXD RVSAPQLADH LEVFAHDLLD VLAGDVSLAL DATA SEQUENCE NRLAIGQASR DGSKLGDLLL ERGRRQIDRR ARGLIEAGRR SGYLRFDDAE DATA SEQUENCE EAYRSFYGLI VSDLHVRXLL GEAPDXDFSA RAKKAVVAFL TLYGTEKVHS DATA SEQUENCE EL 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.758 175.800 -0.069 0.000 0.967 11 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 11 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 12 S N 0.857 116.595 115.700 0.063 0.000 2.589 12 S HA 0.373 4.843 4.470 -0.000 0.000 0.265 12 S C -2.153 172.445 174.600 -0.004 0.000 1.342 12 S CA -0.706 57.483 58.200 -0.019 0.000 1.005 12 S CB 1.263 64.396 63.200 -0.112 0.000 0.909 12 S HN 0.409 nan 8.310 nan 0.000 0.555 13 P HA -0.085 nan 4.420 nan 0.000 0.217 13 P C 1.591 178.866 177.300 -0.041 0.000 1.148 13 P CA 1.061 64.163 63.100 0.004 0.000 0.828 13 P CB 0.043 31.748 31.700 0.009 0.000 0.783 14 R N -0.124 120.328 120.500 -0.080 0.000 2.093 14 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 14 R C 2.246 178.423 176.300 -0.204 0.000 1.101 14 R CA 1.536 57.577 56.100 -0.100 0.000 0.979 14 R CB -1.150 29.111 30.300 -0.064 0.000 0.877 14 R HN 0.145 nan 8.270 nan 0.000 0.441 15 Q N -0.105 119.483 119.800 -0.353 0.000 2.084 15 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 15 Q C 1.554 177.343 176.000 -0.351 0.000 0.978 15 Q CA 1.591 57.106 55.803 -0.479 0.000 0.844 15 Q CB -0.142 28.289 28.738 -0.512 0.000 0.898 15 Q HN 0.330 nan 8.270 nan 0.000 0.426 16 N N 0.458 119.000 118.700 -0.264 0.000 2.104 16 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 16 N C 1.561 176.777 175.510 -0.490 0.000 1.024 16 N CA 1.377 54.204 53.050 -0.372 0.000 0.853 16 N CB -0.384 38.119 38.487 0.026 0.000 1.008 16 N HN 0.259 nan 8.380 nan 0.000 0.424 17 A N 0.426 123.110 122.820 -0.228 0.000 1.908 17 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 17 A C 2.486 179.960 177.584 -0.184 0.000 1.181 17 A CA 1.506 53.453 52.037 -0.150 0.000 0.627 17 A CB -0.792 18.171 19.000 -0.061 0.000 0.818 17 A HN 0.123 nan 8.150 nan 0.000 0.445 18 V N -0.014 119.797 119.914 -0.172 0.000 2.307 18 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 18 V C 2.553 178.497 176.094 -0.249 0.000 1.045 18 V CA 1.909 64.151 62.300 -0.097 0.000 1.024 18 V CB -0.773 31.118 31.823 0.113 0.000 0.651 18 V HN 0.571 nan 8.190 nan 0.000 0.449 19 L N 0.145 121.064 121.223 -0.507 0.000 2.083 19 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 19 L C 2.355 178.907 176.870 -0.529 0.000 1.083 19 L CA 2.013 56.445 54.840 -0.679 0.000 0.752 19 L CB -0.671 40.742 42.059 -1.076 0.000 0.899 19 L HN 0.416 nan 8.230 nan 0.000 0.433 20 D N -0.756 119.291 120.400 -0.588 0.000 2.117 20 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 20 D C 2.270 178.534 176.300 -0.060 0.000 0.987 20 D CA 1.080 54.996 54.000 -0.140 0.000 0.829 20 D CB 0.154 40.939 40.800 -0.025 0.000 0.961 20 D HN 0.180 nan 8.370 nan 0.000 0.460 21 Q N 0.102 119.843 119.800 -0.098 0.000 2.061 21 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 21 Q C 2.337 178.303 176.000 -0.057 0.000 0.984 21 Q CA 1.488 57.257 55.803 -0.057 0.000 0.846 21 Q CB -0.665 28.043 28.738 -0.049 0.000 0.902 21 Q HN 0.416 nan 8.270 nan 0.000 0.421 22 A N 1.100 123.862 122.820 -0.097 0.000 1.883 22 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 22 A C 2.299 179.849 177.584 -0.057 0.000 1.186 22 A CA 1.335 53.316 52.037 -0.094 0.000 0.624 22 A CB -0.846 18.055 19.000 -0.164 0.000 0.822 22 A HN 0.305 nan 8.150 nan 0.000 0.444 23 L N -0.852 120.349 121.223 -0.037 0.000 2.017 23 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 23 L C 2.834 179.712 176.870 0.013 0.000 1.073 23 L CA 1.972 56.820 54.840 0.013 0.000 0.745 23 L CB -0.500 41.609 42.059 0.083 0.000 0.894 23 L HN 0.590 nan 8.230 nan 0.000 0.432 24 R N 0.640 121.147 120.500 0.013 0.000 2.096 24 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 24 R C 2.239 178.539 176.300 0.001 0.000 1.127 24 R CA 1.395 57.502 56.100 0.011 0.000 0.968 24 R CB -0.417 29.890 30.300 0.012 0.000 0.861 24 R HN 0.295 nan 8.270 nan 0.000 0.440 25 L N 0.621 121.839 121.223 -0.009 0.000 2.042 25 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 25 L C 2.616 179.482 176.870 -0.007 0.000 1.076 25 L CA 1.256 56.090 54.840 -0.010 0.000 0.749 25 L CB -0.402 41.645 42.059 -0.019 0.000 0.893 25 L HN 0.383 nan 8.230 nan 0.000 0.432 26 L N -0.797 120.422 121.223 -0.007 0.000 2.044 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 26 L C 2.513 179.385 176.870 0.003 0.000 1.075 26 L CA 1.154 55.992 54.840 -0.003 0.000 0.747 26 L CB -0.039 42.017 42.059 -0.005 0.000 0.903 26 L HN 0.045 nan 8.230 nan 0.000 0.435 27 V N 0.405 120.323 119.914 0.007 0.000 2.255 27 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 27 V C 2.404 178.503 176.094 0.008 0.000 1.051 27 V CA 2.105 64.412 62.300 0.010 0.000 1.018 27 V CB -0.484 31.347 31.823 0.015 0.000 0.641 27 V HN 0.492 nan 8.190 nan 0.000 0.445 28 E N 0.077 120.280 120.200 0.005 0.000 2.016 28 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 28 E C 2.017 178.618 176.600 0.002 0.000 0.985 28 E CA 1.238 57.640 56.400 0.004 0.000 0.802 28 E CB -0.340 29.362 29.700 0.003 0.000 0.762 28 E HN 0.592 nan 8.360 nan 0.000 0.448 29 G N 0.010 108.810 108.800 0.000 0.000 3.453 29 G HA2 0.405 4.365 3.960 -0.000 0.000 0.263 29 G HA3 0.405 4.365 3.960 -0.000 0.000 0.263 29 G C 0.550 175.450 174.900 -0.001 0.000 1.060 29 G CA 0.159 45.259 45.100 -0.000 0.000 0.793 29 G HN 0.465 nan 8.290 nan 0.000 0.532 30 G N 0.581 109.382 108.800 0.000 0.000 2.692 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 30 G C 0.748 175.647 174.900 -0.002 0.000 1.340 30 G CA 0.324 45.424 45.100 0.000 0.000 0.896 30 G HN 0.310 nan 8.290 nan 0.000 0.570 31 E N -0.096 120.103 120.200 -0.001 0.000 2.118 31 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 31 E C 2.410 179.009 176.600 -0.002 0.000 0.992 31 E CA 1.582 57.980 56.400 -0.002 0.000 0.804 31 E CB -0.195 29.505 29.700 -0.000 0.000 0.741 31 E HN 0.521 nan 8.360 nan 0.000 0.458 32 K N -0.061 120.339 120.400 -0.001 0.000 2.074 32 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 32 K C 1.956 178.555 176.600 -0.002 0.000 1.048 32 K CA 1.420 57.707 56.287 -0.000 0.000 0.926 32 K CB -0.162 32.338 32.500 0.000 0.000 0.713 32 K HN 0.160 nan 8.250 nan 0.000 0.444 33 A N 0.661 123.479 122.820 -0.004 0.000 1.968 33 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 33 A C 1.054 178.632 177.584 -0.011 0.000 1.169 33 A CA 0.357 52.390 52.037 -0.006 0.000 0.638 33 A CB -0.142 18.855 19.000 -0.006 0.000 0.812 33 A HN 0.302 nan 8.150 nan 0.000 0.446 34 L N 2.602 123.817 121.223 -0.012 0.000 2.415 34 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 34 L C 0.380 177.239 176.870 -0.017 0.000 1.244 34 L CA 0.700 55.529 54.840 -0.020 0.000 1.113 34 L CB -0.781 41.265 42.059 -0.021 0.000 1.352 34 L HN 0.400 nan 8.230 nan 0.000 0.433 35 T N -1.595 112.947 114.554 -0.019 0.000 2.916 35 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 35 T C 0.979 175.659 174.700 -0.032 0.000 1.064 35 T CA -0.004 62.086 62.100 -0.015 0.000 1.011 35 T CB 1.438 70.304 68.868 -0.003 0.000 1.152 35 T HN 0.270 nan 8.240 nan 0.000 0.510 36 T N 0.441 114.971 114.554 -0.040 0.000 2.759 36 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 36 T C 1.930 176.589 174.700 -0.067 0.000 1.042 36 T CA 2.303 64.346 62.100 -0.095 0.000 1.140 36 T CB -0.796 67.980 68.868 -0.153 0.000 0.864 36 T HN 0.555 nan 8.240 nan 0.000 0.455 37 S N -0.104 115.582 115.700 -0.024 0.000 2.345 37 S HA 0.141 4.611 4.470 -0.000 0.000 0.219 37 S C 2.297 176.887 174.600 -0.016 0.000 1.031 37 S CA 1.089 59.282 58.200 -0.012 0.000 0.984 37 S CB -1.004 62.199 63.200 0.006 0.000 0.874 37 S HN 0.743 nan 8.310 nan 0.000 0.451 38 G N 1.666 110.457 108.800 -0.015 0.000 2.469 38 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 38 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 38 G C 1.388 176.275 174.900 -0.020 0.000 1.136 38 G CA 1.095 46.186 45.100 -0.015 0.000 0.759 38 G HN 0.415 nan 8.290 nan 0.000 0.562 39 L N 1.249 122.454 121.223 -0.030 0.000 2.044 39 L HA 0.257 4.597 4.340 -0.000 0.000 0.205 39 L C 3.116 179.972 176.870 -0.024 0.000 1.075 39 L CA 1.998 56.819 54.840 -0.031 0.000 0.747 39 L CB -0.908 41.125 42.059 -0.042 0.000 0.903 39 L HN 0.237 nan 8.230 nan 0.000 0.435 40 A N -0.436 122.362 122.820 -0.037 0.000 1.917 40 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 40 A C 2.447 180.019 177.584 -0.019 0.000 1.182 40 A CA 2.139 54.154 52.037 -0.036 0.000 0.633 40 A CB -0.535 18.437 19.000 -0.046 0.000 0.819 40 A HN 0.492 nan 8.150 nan 0.000 0.448 41 R N -0.843 119.648 120.500 -0.015 0.000 2.062 41 R HA 0.065 4.405 4.340 -0.000 0.000 0.229 41 R C 2.543 178.839 176.300 -0.006 0.000 1.128 41 R CA 1.188 57.283 56.100 -0.009 0.000 0.960 41 R CB -0.456 29.839 30.300 -0.008 0.000 0.855 41 R HN 0.489 nan 8.270 nan 0.000 0.432 42 A N 0.717 123.533 122.820 -0.008 0.000 1.933 42 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 42 A C 2.088 179.670 177.584 -0.002 0.000 1.175 42 A CA 1.804 53.837 52.037 -0.006 0.000 0.628 42 A CB -0.459 18.535 19.000 -0.011 0.000 0.814 42 A HN 0.399 nan 8.150 nan 0.000 0.444 43 A N -1.396 121.425 122.820 0.001 0.000 2.308 43 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 43 A C 0.633 178.230 177.584 0.022 0.000 1.216 43 A CA 0.404 52.450 52.037 0.014 0.000 0.864 43 A CB -0.705 18.313 19.000 0.030 0.000 0.902 43 A HN 0.644 nan 8.150 nan 0.000 0.499 44 N N -0.664 118.042 118.700 0.010 0.000 2.714 44 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 44 N C -0.126 175.390 175.510 0.010 0.000 1.014 44 N CA 0.405 53.460 53.050 0.008 0.000 0.735 44 N CB -1.848 36.645 38.487 0.011 0.000 0.924 44 N HN 0.811 nan 8.380 nan 0.000 0.540 45 C N -1.214 118.085 119.300 -0.001 0.000 2.634 45 C HA 0.764 5.224 4.460 -0.000 0.000 0.313 45 C C 0.976 175.916 174.990 -0.083 0.000 1.198 45 C CA -0.881 58.120 59.018 -0.028 0.000 1.605 45 C CB 1.347 29.096 27.740 0.015 0.000 2.196 45 C HN 0.408 nan 8.230 nan 0.000 0.486 46 S N 1.840 117.462 115.700 -0.130 0.000 2.568 46 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 46 S C 0.879 175.394 174.600 -0.141 0.000 1.338 46 S CA -0.044 58.085 58.200 -0.120 0.000 1.045 46 S CB 0.449 63.573 63.200 -0.126 0.000 0.873 46 S HN 0.912 nan 8.310 nan 0.000 0.516 47 K N 1.270 121.627 120.400 -0.071 0.000 2.152 47 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 47 K C 1.932 178.522 176.600 -0.017 0.000 1.048 47 K CA 1.910 58.164 56.287 -0.056 0.000 0.933 47 K CB -0.193 32.361 32.500 0.090 0.000 0.721 47 K HN 0.697 nan 8.250 nan 0.000 0.447 48 E N -0.031 120.169 120.200 0.001 0.000 2.110 48 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 48 E C 1.993 178.481 176.600 -0.187 0.000 0.988 48 E CA 1.659 58.064 56.400 0.008 0.000 0.804 48 E CB -0.002 29.666 29.700 -0.053 0.000 0.745 48 E HN 0.320 nan 8.360 nan 0.000 0.458 49 S N 0.123 115.562 115.700 -0.434 0.000 2.406 49 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 49 S C 2.014 175.967 174.600 -1.078 0.000 1.020 49 S CA 0.560 58.190 58.200 -0.950 0.000 0.965 49 S CB -0.403 62.007 63.200 -1.316 0.000 0.798 49 S HN 0.146 nan 8.310 nan 0.000 0.488 50 L N -0.397 120.453 121.223 -0.622 0.000 2.046 50 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 50 L C 2.540 179.243 176.870 -0.279 0.000 1.077 50 L CA 1.605 56.227 54.840 -0.363 0.000 0.747 50 L CB -0.731 41.176 42.059 -0.253 0.000 0.896 50 L HN 0.285 nan 8.230 nan 0.000 0.432 51 Y N 0.531 120.734 120.300 -0.162 0.000 2.293 51 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 51 Y C 2.659 178.500 175.900 -0.099 0.000 1.137 51 Y CA 1.303 59.355 58.100 -0.080 0.000 1.202 51 Y CB -0.086 38.328 38.460 -0.076 0.000 0.990 51 Y HN 0.240 nan 8.280 nan 0.000 0.537 52 K N -1.412 118.943 120.400 -0.075 0.000 2.262 52 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 52 K C 1.471 178.071 176.600 0.001 0.000 1.049 52 K CA 0.702 56.953 56.287 -0.060 0.000 0.979 52 K CB -0.466 31.965 32.500 -0.115 0.000 0.773 52 K HN 0.165 nan 8.250 nan 0.000 0.474 53 W N 0.698 121.802 121.300 -0.328 0.000 2.418 53 W HA 0.120 4.780 4.660 -0.000 0.000 0.292 53 W C 1.395 177.657 176.519 -0.428 0.000 1.213 53 W CA 0.560 57.557 57.345 -0.581 0.000 1.283 53 W CB -0.456 28.242 29.460 -1.270 0.000 1.119 53 W HN 0.029 nan 8.180 nan 0.000 0.542 54 F N -1.391 118.718 119.950 0.264 0.000 2.784 54 F HA 0.424 4.951 4.527 -0.000 0.000 0.323 54 F C 1.777 177.659 175.800 0.137 0.000 1.085 54 F CA 0.319 58.420 58.000 0.168 0.000 1.196 54 F CB -0.128 38.922 39.000 0.083 0.000 1.053 54 F HN -0.044 nan 8.300 nan 0.000 0.578 55 G N 1.750 110.707 108.800 0.261 0.000 2.528 55 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.262 55 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.262 55 G C -0.404 174.655 174.900 0.265 0.000 1.200 55 G CA 0.052 45.288 45.100 0.226 0.000 0.951 55 G HN 0.363 nan 8.290 nan 0.000 0.566 56 D N -0.060 120.473 120.400 0.221 0.000 2.228 56 D HA 0.411 5.051 4.640 -0.000 0.000 0.259 56 D C 1.699 178.092 176.300 0.155 0.000 1.249 56 D CA 0.447 54.575 54.000 0.214 0.000 0.997 56 D CB 0.017 40.906 40.800 0.148 0.000 1.151 56 D HN 0.704 nan 8.370 nan 0.000 0.536 57 R N -0.435 120.135 120.500 0.117 0.000 2.092 57 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 57 R C 1.271 177.602 176.300 0.051 0.000 1.119 57 R CA 1.663 57.802 56.100 0.065 0.000 0.970 57 R CB -0.669 29.664 30.300 0.056 0.000 0.864 57 R HN 0.388 nan 8.270 nan 0.000 0.440 58 D N -0.637 119.801 120.400 0.064 0.000 2.144 58 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 58 D C 1.724 178.064 176.300 0.067 0.000 0.984 58 D CA 1.629 55.662 54.000 0.056 0.000 0.834 58 D CB -0.616 40.218 40.800 0.058 0.000 0.955 58 D HN 0.508 nan 8.370 nan 0.000 0.465 59 G N 0.631 109.493 108.800 0.103 0.000 2.422 59 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 59 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 59 G C 1.566 176.529 174.900 0.104 0.000 1.140 59 G CA 0.520 45.706 45.100 0.144 0.000 0.775 59 G HN 0.246 nan 8.290 nan 0.000 0.545 60 L N 0.431 121.678 121.223 0.040 0.000 2.023 60 L HA 0.184 4.524 4.340 -0.000 0.000 0.205 60 L C 2.680 179.437 176.870 -0.189 0.000 1.073 60 L CA 1.283 56.019 54.840 -0.173 0.000 0.745 60 L CB -0.581 41.405 42.059 -0.122 0.000 0.900 60 L HN 0.173 nan 8.230 nan 0.000 0.435 61 L N -0.242 120.935 121.223 -0.077 0.000 1.990 61 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 61 L C 2.756 179.612 176.870 -0.023 0.000 1.072 61 L CA 1.478 56.289 54.840 -0.048 0.000 0.755 61 L CB -1.181 40.871 42.059 -0.012 0.000 0.889 61 L HN 0.439 nan 8.230 nan 0.000 0.432 62 A N 0.157 122.985 122.820 0.013 0.000 1.869 62 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 62 A C 1.684 179.308 177.584 0.067 0.000 1.203 62 A CA 1.666 53.734 52.037 0.050 0.000 0.638 62 A CB -1.002 18.047 19.000 0.082 0.000 0.831 62 A HN 0.433 nan 8.150 nan 0.000 0.450 66 T N 0.702 115.341 114.554 0.141 0.000 2.788 66 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 66 T C 1.773 176.607 174.700 0.223 0.000 1.044 66 T CA 1.855 64.059 62.100 0.172 0.000 1.139 66 T CB -0.411 68.577 68.868 0.200 0.000 0.867 66 T HN 0.277 nan 8.240 nan 0.000 0.454 67 F N 2.190 122.216 119.950 0.127 0.000 2.095 67 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 67 F C 2.575 178.397 175.800 0.036 0.000 1.104 67 F CA 2.038 60.090 58.000 0.088 0.000 1.232 67 F CB -0.867 38.117 39.000 -0.027 0.000 0.987 67 F HN 0.217 nan 8.300 nan 0.000 0.475 68 Q N 0.233 119.985 119.800 -0.080 0.000 2.226 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 68 Q C 2.021 177.917 176.000 -0.173 0.000 0.975 68 Q CA 1.449 57.131 55.803 -0.201 0.000 0.866 68 Q CB -0.387 28.326 28.738 -0.041 0.000 0.915 68 Q HN 0.402 nan 8.270 nan 0.000 0.440 69 Q N -0.434 119.316 119.800 -0.084 0.000 2.050 69 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 69 Q C 2.166 178.109 176.000 -0.095 0.000 0.980 69 Q CA 1.671 57.439 55.803 -0.059 0.000 0.840 69 Q CB -0.650 28.084 28.738 -0.007 0.000 0.898 69 Q HN 0.404 nan 8.270 nan 0.000 0.424 70 S N 1.325 116.953 115.700 -0.120 0.000 2.409 70 S HA -0.230 4.240 4.470 -0.000 0.000 0.237 70 S C 1.645 176.150 174.600 -0.158 0.000 1.060 70 S CA 1.763 59.885 58.200 -0.131 0.000 1.052 70 S CB -0.219 62.884 63.200 -0.162 0.000 0.871 70 S HN 0.428 nan 8.310 nan 0.000 0.465 71 K N 0.649 120.916 120.400 -0.221 0.000 2.366 71 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 71 K C 0.721 177.251 176.600 -0.117 0.000 1.044 71 K CA 0.173 56.352 56.287 -0.180 0.000 0.973 71 K CB -0.122 32.248 32.500 -0.216 0.000 0.767 71 K HN 0.179 nan 8.250 nan 0.000 0.475 81 R N 1.323 121.850 120.500 0.045 0.000 2.540 81 R HA 0.641 4.980 4.340 -0.000 0.000 0.287 81 R C -0.166 176.193 176.300 0.098 0.000 0.980 81 R CA -0.641 55.496 56.100 0.061 0.000 0.966 81 R CB 2.420 32.739 30.300 0.031 0.000 1.106 81 R HN 0.012 nan 8.270 nan 0.000 0.480 82 V N -0.872 119.131 119.914 0.149 0.000 2.919 82 V HA 0.632 4.752 4.120 -0.000 0.000 0.316 82 V C 0.174 176.400 176.094 0.220 0.000 1.077 82 V CA -1.000 61.396 62.300 0.160 0.000 0.977 82 V CB 1.798 33.718 31.823 0.161 0.000 1.039 82 V HN 0.905 nan 8.190 nan 0.000 0.441 83 S N 1.714 117.474 115.700 0.100 0.000 2.655 83 S HA 0.677 5.147 4.470 -0.000 0.000 0.265 83 S C 1.313 175.783 174.600 -0.217 0.000 1.240 83 S CA -0.028 58.213 58.200 0.069 0.000 0.986 83 S CB 1.234 64.436 63.200 0.004 0.000 0.985 83 S HN 1.730 nan 8.310 nan 0.000 0.562 84 A N 1.053 123.578 122.820 -0.492 0.000 1.877 84 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 84 A C -0.351 176.999 177.584 -0.389 0.000 1.186 84 A CA 1.429 52.980 52.037 -0.809 0.000 0.620 84 A CB -2.231 16.361 19.000 -0.680 0.000 0.822 84 A HN 0.715 nan 8.150 nan 0.000 0.443 85 P HA -0.188 nan 4.420 nan 0.000 0.216 85 P C 1.480 178.671 177.300 -0.182 0.000 1.153 85 P CA 1.564 64.569 63.100 -0.158 0.000 0.858 85 P CB -0.142 31.495 31.700 -0.105 0.000 0.789 86 Q N -1.186 118.489 119.800 -0.208 0.000 2.084 86 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 86 Q C 2.116 177.902 176.000 -0.356 0.000 0.978 86 Q CA 1.048 56.653 55.803 -0.330 0.000 0.844 86 Q CB -0.850 27.733 28.738 -0.257 0.000 0.898 86 Q HN 0.150 nan 8.270 nan 0.000 0.426 87 L N 0.779 121.878 121.223 -0.206 0.000 1.989 87 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 87 L C 2.183 179.009 176.870 -0.073 0.000 1.071 87 L CA 2.280 57.060 54.840 -0.099 0.000 0.749 87 L CB -0.942 41.037 42.059 -0.133 0.000 0.890 87 L HN 0.140 nan 8.230 nan 0.000 0.431 88 A N -0.842 121.910 122.820 -0.113 0.000 1.883 88 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 88 A C 2.118 179.701 177.584 -0.001 0.000 1.186 88 A CA 2.077 54.088 52.037 -0.044 0.000 0.624 88 A CB -1.156 17.808 19.000 -0.060 0.000 0.822 88 A HN 0.621 nan 8.150 nan 0.000 0.444 89 D N -1.520 118.845 120.400 -0.057 0.000 2.117 89 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 89 D C 1.685 178.020 176.300 0.058 0.000 0.987 89 D CA 1.644 55.626 54.000 -0.030 0.000 0.829 89 D CB -0.274 40.462 40.800 -0.108 0.000 0.961 89 D HN 0.732 nan 8.370 nan 0.000 0.460 90 H N -0.691 118.408 119.070 0.048 0.000 2.353 90 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 90 H C 2.181 177.585 175.328 0.127 0.000 1.090 90 H CA 0.794 56.884 56.048 0.070 0.000 1.327 90 H CB 0.104 29.891 29.762 0.042 0.000 1.383 90 H HN 0.155 nan 8.280 nan 0.000 0.508 91 L N 0.513 121.871 121.223 0.226 0.000 2.046 91 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 91 L C 2.263 179.356 176.870 0.372 0.000 1.077 91 L CA 1.306 56.291 54.840 0.243 0.000 0.747 91 L CB -0.246 41.836 42.059 0.037 0.000 0.896 91 L HN 0.372 nan 8.230 nan 0.000 0.432 92 E N -0.570 119.781 120.200 0.252 0.000 2.106 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 92 E C 2.271 179.001 176.600 0.216 0.000 0.984 92 E CA 1.127 57.661 56.400 0.222 0.000 0.806 92 E CB 0.009 29.802 29.700 0.154 0.000 0.750 92 E HN 0.260 nan 8.360 nan 0.000 0.458 93 V N 1.042 121.083 119.914 0.211 0.000 2.358 93 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 93 V C 1.970 178.156 176.094 0.153 0.000 1.047 93 V CA 1.650 64.049 62.300 0.165 0.000 1.035 93 V CB -0.507 31.405 31.823 0.148 0.000 0.658 93 V HN 0.252 nan 8.190 nan 0.000 0.452 94 F N 1.682 121.680 119.950 0.079 0.000 2.091 94 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 94 F C 2.284 178.062 175.800 -0.037 0.000 1.103 94 F CA 1.953 59.972 58.000 0.031 0.000 1.228 94 F CB -0.518 38.529 39.000 0.078 0.000 0.984 94 F HN 0.084 nan 8.300 nan 0.000 0.477 95 A N -1.065 121.797 122.820 0.070 0.000 1.898 95 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 95 A C 2.118 179.551 177.584 -0.251 0.000 1.181 95 A CA 1.839 53.758 52.037 -0.197 0.000 0.620 95 A CB -1.466 17.462 19.000 -0.120 0.000 0.819 95 A HN 0.708 nan 8.150 nan 0.000 0.442 96 H N -0.630 118.335 119.070 -0.176 0.000 2.321 96 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 96 H C 1.596 176.802 175.328 -0.203 0.000 1.087 96 H CA 1.373 57.339 56.048 -0.137 0.000 1.319 96 H CB 0.115 29.868 29.762 -0.015 0.000 1.379 96 H HN 0.403 nan 8.280 nan 0.000 0.501 97 D N 0.372 120.722 120.400 -0.082 0.000 2.097 97 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 97 D C 2.276 178.384 176.300 -0.320 0.000 0.989 97 D CA 0.744 54.627 54.000 -0.195 0.000 0.827 97 D CB -0.458 40.200 40.800 -0.236 0.000 0.966 97 D HN 0.279 nan 8.370 nan 0.000 0.456 98 L N 0.743 121.629 121.223 -0.562 0.000 1.990 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 98 L C 2.189 178.766 176.870 -0.489 0.000 1.072 98 L CA 1.589 56.071 54.840 -0.597 0.000 0.755 98 L CB -0.724 40.854 42.059 -0.801 0.000 0.889 98 L HN 0.032 nan 8.230 nan 0.000 0.432 99 L N -0.706 120.179 121.223 -0.562 0.000 2.083 99 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 99 L C 2.286 178.854 176.870 -0.503 0.000 1.083 99 L CA 1.322 55.689 54.840 -0.789 0.000 0.752 99 L CB -0.851 40.355 42.059 -1.422 0.000 0.899 99 L HN 0.301 nan 8.230 nan 0.000 0.433 100 D N -0.366 119.936 120.400 -0.164 0.000 2.097 100 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 100 D C 2.348 178.637 176.300 -0.018 0.000 0.989 100 D CA 1.158 55.214 54.000 0.094 0.000 0.827 100 D CB -0.234 40.627 40.800 0.102 0.000 0.966 100 D HN 0.059 nan 8.370 nan 0.000 0.456 101 V N 0.998 120.840 119.914 -0.120 0.000 2.287 101 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 101 V C 2.625 178.639 176.094 -0.134 0.000 1.053 101 V CA 1.267 63.492 62.300 -0.124 0.000 1.027 101 V CB -0.486 31.242 31.823 -0.159 0.000 0.646 101 V HN 0.226 nan 8.190 nan 0.000 0.447 102 L N 0.035 121.120 121.223 -0.231 0.000 2.141 102 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 102 L C 2.507 179.317 176.870 -0.100 0.000 1.094 102 L CA 1.411 56.070 54.840 -0.301 0.000 0.763 102 L CB -0.693 41.046 42.059 -0.533 0.000 0.908 102 L HN 0.367 nan 8.230 nan 0.000 0.437 103 A N 0.143 122.950 122.820 -0.023 0.000 2.206 103 A HA 0.177 4.497 4.320 -0.000 0.000 0.211 103 A C 1.329 178.962 177.584 0.081 0.000 1.158 103 A CA 0.570 52.671 52.037 0.107 0.000 0.761 103 A CB -0.779 18.413 19.000 0.318 0.000 0.801 103 A HN 0.335 nan 8.150 nan 0.000 0.473 104 G N 0.080 108.904 108.800 0.040 0.000 2.503 104 G HA2 0.329 4.289 3.960 -0.000 0.000 0.257 104 G HA3 0.329 4.289 3.960 -0.000 0.000 0.257 104 G C 0.407 175.325 174.900 0.030 0.000 1.214 104 G CA 0.357 45.474 45.100 0.029 0.000 0.839 104 G HN 0.373 nan 8.290 nan 0.000 0.559 105 D N 0.567 120.982 120.400 0.025 0.000 2.224 105 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 105 D C 2.126 178.442 176.300 0.025 0.000 0.965 105 D CA 0.821 54.837 54.000 0.026 0.000 0.852 105 D CB -0.239 40.573 40.800 0.020 0.000 0.947 105 D HN 0.155 nan 8.370 nan 0.000 0.494 106 V N 0.424 120.351 119.914 0.020 0.000 2.307 106 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 106 V C 2.743 178.853 176.094 0.027 0.000 1.045 106 V CA 1.829 64.142 62.300 0.021 0.000 1.024 106 V CB -0.859 30.973 31.823 0.014 0.000 0.651 106 V HN 0.360 nan 8.190 nan 0.000 0.449 107 S N -0.417 115.298 115.700 0.025 0.000 2.368 107 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 107 S C 1.975 176.625 174.600 0.083 0.000 1.030 107 S CA 1.635 59.861 58.200 0.044 0.000 0.999 107 S CB -0.352 62.858 63.200 0.016 0.000 0.844 107 S HN 0.480 nan 8.310 nan 0.000 0.459 108 L N 0.947 122.218 121.223 0.079 0.000 2.046 108 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 108 L C 2.963 179.863 176.870 0.051 0.000 1.077 108 L CA 1.304 56.194 54.840 0.085 0.000 0.747 108 L CB -0.677 41.424 42.059 0.070 0.000 0.896 108 L HN 0.428 nan 8.230 nan 0.000 0.432 109 A N -0.122 122.721 122.820 0.037 0.000 1.898 109 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 109 A C 2.249 179.847 177.584 0.023 0.000 1.181 109 A CA 1.276 53.327 52.037 0.025 0.000 0.620 109 A CB -0.625 18.387 19.000 0.020 0.000 0.819 109 A HN 0.333 nan 8.150 nan 0.000 0.442 110 L N -0.296 120.944 121.223 0.029 0.000 2.046 110 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 110 L C 2.429 179.315 176.870 0.027 0.000 1.077 110 L CA 1.277 56.133 54.840 0.027 0.000 0.747 110 L CB -0.489 41.589 42.059 0.031 0.000 0.896 110 L HN 0.444 nan 8.230 nan 0.000 0.432 111 N N -0.153 118.570 118.700 0.039 0.000 2.207 111 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 111 N C 1.952 177.460 175.510 -0.004 0.000 1.020 111 N CA 0.918 53.984 53.050 0.026 0.000 0.858 111 N CB -0.031 38.486 38.487 0.050 0.000 0.991 111 N HN 0.283 nan 8.380 nan 0.000 0.427 112 R N 0.736 121.236 120.500 -0.000 0.000 2.091 112 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 112 R C 2.179 178.476 176.300 -0.005 0.000 1.136 112 R CA 0.911 57.006 56.100 -0.009 0.000 0.959 112 R CB -0.384 29.916 30.300 -0.001 0.000 0.856 112 R HN 0.124 nan 8.270 nan 0.000 0.437 113 L N 0.537 121.761 121.223 0.001 0.000 2.017 113 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 113 L C 2.182 179.052 176.870 -0.001 0.000 1.073 113 L CA 2.112 56.953 54.840 0.001 0.000 0.745 113 L CB -0.797 41.264 42.059 0.003 0.000 0.894 113 L HN 0.133 nan 8.230 nan 0.000 0.432 114 A N -0.460 122.360 122.820 0.001 0.000 1.898 114 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 114 A C 2.286 179.867 177.584 -0.006 0.000 1.181 114 A CA 1.993 54.030 52.037 0.000 0.000 0.620 114 A CB -0.798 18.204 19.000 0.005 0.000 0.819 114 A HN 0.522 nan 8.150 nan 0.000 0.442 115 I N -0.523 120.039 120.570 -0.013 0.000 2.286 115 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 115 I C 2.640 178.747 176.117 -0.016 0.000 1.104 115 I CA 1.019 62.306 61.300 -0.021 0.000 1.397 115 I CB -0.536 37.441 38.000 -0.038 0.000 1.072 115 I HN 0.393 nan 8.210 nan 0.000 0.417 116 G N 0.711 109.503 108.800 -0.013 0.000 2.470 116 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.220 116 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.220 116 G C 1.464 176.360 174.900 -0.007 0.000 1.121 116 G CA 0.737 45.831 45.100 -0.010 0.000 0.766 116 G HN 0.607 nan 8.290 nan 0.000 0.553 117 Q N -0.491 119.306 119.800 -0.005 0.000 2.319 117 Q HA 0.583 4.923 4.340 -0.000 0.000 0.209 117 Q C 1.147 177.146 176.000 -0.002 0.000 0.884 117 Q CA 0.210 56.012 55.803 -0.002 0.000 0.938 117 Q CB 0.248 28.986 28.738 0.000 0.000 1.098 117 Q HN 0.239 nan 8.270 nan 0.000 0.517 118 A N 1.730 124.547 122.820 -0.004 0.000 2.445 118 A HA 0.405 4.725 4.320 -0.000 0.000 0.242 118 A C 0.341 177.923 177.584 -0.004 0.000 1.075 118 A CA 0.129 52.163 52.037 -0.004 0.000 0.777 118 A CB 0.437 19.433 19.000 -0.007 0.000 1.013 118 A HN 0.538 nan 8.150 nan 0.000 0.493 119 S N 1.001 116.699 115.700 -0.003 0.000 2.786 119 S HA 0.463 4.933 4.470 -0.000 0.000 0.307 119 S C 1.122 175.720 174.600 -0.003 0.000 1.121 119 S CA -0.056 58.142 58.200 -0.003 0.000 0.975 119 S CB 0.767 63.967 63.200 -0.001 0.000 1.220 119 S HN 0.864 nan 8.310 nan 0.000 0.550 120 R N 0.303 120.801 120.500 -0.003 0.000 2.198 120 R HA -0.206 4.134 4.340 -0.000 0.000 0.258 120 R C 0.457 176.756 176.300 -0.002 0.000 1.173 120 R CA 2.257 58.355 56.100 -0.003 0.000 0.991 120 R CB -0.569 29.730 30.300 -0.002 0.000 0.879 120 R HN 0.716 nan 8.270 nan 0.000 0.460 121 D N -0.291 120.109 120.400 -0.001 0.000 2.395 121 D HA 0.158 4.798 4.640 -0.000 0.000 0.226 121 D C 0.547 176.848 176.300 0.001 0.000 1.146 121 D CA 0.872 54.872 54.000 0.000 0.000 0.830 121 D CB 0.574 41.375 40.800 0.002 0.000 0.958 121 D HN 0.520 nan 8.370 nan 0.000 0.501 122 G N 1.034 109.833 108.800 -0.001 0.000 2.553 122 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 122 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 122 G C -0.204 174.696 174.900 0.001 0.000 1.277 122 G CA 0.008 45.107 45.100 -0.001 0.000 0.910 122 G HN 0.581 nan 8.290 nan 0.000 0.576 123 S N -1.738 113.964 115.700 0.003 0.000 2.588 123 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 123 S C 0.498 175.103 174.600 0.008 0.000 1.157 123 S CA 0.450 58.653 58.200 0.005 0.000 0.824 123 S CB 2.062 65.264 63.200 0.004 0.000 1.126 123 S HN 1.386 nan 8.310 nan 0.000 0.464 124 K N 0.178 120.585 120.400 0.011 0.000 2.026 124 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 124 K C 1.850 178.459 176.600 0.015 0.000 1.048 124 K CA 1.826 58.122 56.287 0.015 0.000 0.929 124 K CB -0.829 31.682 32.500 0.018 0.000 0.713 124 K HN 0.540 nan 8.250 nan 0.000 0.439 125 L N 0.556 121.787 121.223 0.013 0.000 2.042 125 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 125 L C 2.106 178.983 176.870 0.013 0.000 1.076 125 L CA 2.395 57.242 54.840 0.013 0.000 0.749 125 L CB -1.225 40.840 42.059 0.010 0.000 0.893 125 L HN 0.356 nan 8.230 nan 0.000 0.432 126 G N -1.068 107.738 108.800 0.009 0.000 2.476 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 126 G C 1.276 176.182 174.900 0.010 0.000 1.164 126 G CA 0.946 46.050 45.100 0.007 0.000 0.768 126 G HN 0.433 nan 8.290 nan 0.000 0.560 127 D N 0.570 120.977 120.400 0.011 0.000 2.104 127 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 127 D C 2.664 178.974 176.300 0.017 0.000 0.994 127 D CA 0.636 54.644 54.000 0.013 0.000 0.830 127 D CB -0.456 40.353 40.800 0.015 0.000 0.959 127 D HN 0.319 nan 8.370 nan 0.000 0.452 128 L N 0.174 121.409 121.223 0.020 0.000 2.012 128 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 128 L C 2.624 179.509 176.870 0.025 0.000 1.073 128 L CA 0.804 55.659 54.840 0.025 0.000 0.748 128 L CB -0.420 41.656 42.059 0.027 0.000 0.891 128 L HN 0.046 nan 8.230 nan 0.000 0.431 129 L N -1.116 120.121 121.223 0.023 0.000 2.093 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 129 L C 2.497 179.380 176.870 0.022 0.000 1.085 129 L CA 0.532 55.388 54.840 0.027 0.000 0.755 129 L CB -0.454 41.623 42.059 0.029 0.000 0.904 129 L HN 0.241 nan 8.230 nan 0.000 0.435 130 L N -0.046 121.185 121.223 0.014 0.000 2.131 130 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 130 L C 2.471 179.347 176.870 0.009 0.000 1.092 130 L CA 1.711 56.555 54.840 0.006 0.000 0.759 130 L CB -0.900 41.159 42.059 0.001 0.000 0.903 130 L HN 0.320 nan 8.230 nan 0.000 0.435 131 E N -0.846 119.363 120.200 0.015 0.000 2.033 131 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 131 E C 1.633 178.247 176.600 0.023 0.000 0.979 131 E CA 0.806 57.217 56.400 0.019 0.000 0.802 131 E CB 0.124 29.837 29.700 0.022 0.000 0.763 131 E HN 0.440 nan 8.360 nan 0.000 0.449 132 R N -0.648 119.869 120.500 0.028 0.000 2.531 132 R HA 0.191 4.531 4.340 -0.000 0.000 0.316 132 R C 1.833 178.153 176.300 0.034 0.000 0.955 132 R CA 0.347 56.466 56.100 0.032 0.000 1.120 132 R CB 0.838 31.160 30.300 0.037 0.000 1.361 132 R HN 0.065 nan 8.270 nan 0.000 0.534 133 G N 1.067 109.887 108.800 0.033 0.000 2.471 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 133 G C 1.320 176.241 174.900 0.036 0.000 1.125 133 G CA 0.207 45.328 45.100 0.035 0.000 0.775 133 G HN 0.108 nan 8.290 nan 0.000 0.548 134 R N -0.601 119.925 120.500 0.044 0.000 2.642 134 R HA 0.289 4.629 4.340 -0.000 0.000 0.435 134 R C 1.800 178.141 176.300 0.069 0.000 1.046 134 R CA -0.375 55.761 56.100 0.060 0.000 1.103 134 R CB 0.152 30.504 30.300 0.088 0.000 1.425 134 R HN 0.238 nan 8.270 nan 0.000 0.586 135 R N 0.312 120.840 120.500 0.047 0.000 2.080 135 R HA -0.146 4.193 4.340 -0.000 0.000 0.236 135 R C 1.350 177.673 176.300 0.038 0.000 1.137 135 R CA 1.657 57.782 56.100 0.042 0.000 0.943 135 R CB 0.229 30.546 30.300 0.028 0.000 0.846 135 R HN 0.148 nan 8.270 nan 0.000 0.431 136 Q N 0.394 120.210 119.800 0.028 0.000 2.079 136 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 136 Q C 2.208 178.238 176.000 0.050 0.000 0.974 136 Q CA 0.977 56.793 55.803 0.021 0.000 0.840 136 Q CB -0.238 28.500 28.738 -0.000 0.000 0.898 136 Q HN 0.391 nan 8.270 nan 0.000 0.430 137 I N 1.827 122.441 120.570 0.074 0.000 2.118 137 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 137 I C 1.634 177.893 176.117 0.237 0.000 1.070 137 I CA 1.559 62.959 61.300 0.166 0.000 1.327 137 I CB -1.120 36.955 38.000 0.124 0.000 1.034 137 I HN 0.178 nan 8.210 nan 0.000 0.405 138 D N 0.297 120.799 120.400 0.170 0.000 2.117 138 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 138 D C 2.362 178.601 176.300 -0.102 0.000 0.987 138 D CA 0.985 55.034 54.000 0.081 0.000 0.829 138 D CB -0.239 40.668 40.800 0.178 0.000 0.961 138 D HN 0.333 nan 8.370 nan 0.000 0.460 139 R N 0.295 120.774 120.500 -0.034 0.000 2.081 139 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 139 R C 2.379 178.624 176.300 -0.093 0.000 1.131 139 R CA 0.994 57.058 56.100 -0.060 0.000 0.960 139 R CB -0.169 30.116 30.300 -0.024 0.000 0.856 139 R HN 0.137 nan 8.270 nan 0.000 0.436 140 R N 0.827 121.304 120.500 -0.038 0.000 2.081 140 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 140 R C 2.168 178.333 176.300 -0.224 0.000 1.131 140 R CA 1.538 57.617 56.100 -0.035 0.000 0.960 140 R CB -0.249 30.123 30.300 0.120 0.000 0.856 140 R HN 0.213 nan 8.270 nan 0.000 0.436 141 A N 1.255 123.796 122.820 -0.465 0.000 1.883 141 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 141 A C 2.187 179.377 177.584 -0.656 0.000 1.186 141 A CA 1.714 53.151 52.037 -0.999 0.000 0.624 141 A CB -0.618 17.403 19.000 -1.631 0.000 0.822 141 A HN 0.385 nan 8.150 nan 0.000 0.444 142 R N -0.118 120.082 120.500 -0.500 0.000 2.083 142 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 142 R C 2.184 178.378 176.300 -0.178 0.000 1.137 142 R CA 2.243 58.171 56.100 -0.286 0.000 0.951 142 R CB -1.313 28.879 30.300 -0.180 0.000 0.851 142 R HN 0.398 nan 8.270 nan 0.000 0.434 143 G N 0.523 109.229 108.800 -0.155 0.000 2.446 143 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 143 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 143 G C 1.276 176.124 174.900 -0.087 0.000 1.168 143 G CA 0.884 45.926 45.100 -0.096 0.000 0.771 143 G HN 0.319 nan 8.290 nan 0.000 0.551 144 L N 0.711 121.849 121.223 -0.141 0.000 2.056 144 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 144 L C 2.732 179.563 176.870 -0.065 0.000 1.078 144 L CA 1.231 56.007 54.840 -0.105 0.000 0.749 144 L CB -0.494 41.456 42.059 -0.181 0.000 0.901 144 L HN 0.270 nan 8.230 nan 0.000 0.433 145 I N -0.942 119.551 120.570 -0.129 0.000 2.353 145 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 145 I C 2.289 178.497 176.117 0.151 0.000 1.119 145 I CA 0.678 61.957 61.300 -0.036 0.000 1.417 145 I CB -0.280 37.593 38.000 -0.212 0.000 1.078 145 I HN 0.273 nan 8.210 nan 0.000 0.421 146 E N 1.078 121.336 120.200 0.097 0.000 2.072 146 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 146 E C 2.378 179.032 176.600 0.091 0.000 0.985 146 E CA 1.384 57.868 56.400 0.141 0.000 0.801 146 E CB -0.314 29.430 29.700 0.074 0.000 0.750 146 E HN 0.469 nan 8.360 nan 0.000 0.452 147 A N 1.527 124.384 122.820 0.061 0.000 1.883 147 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 147 A C 2.517 180.162 177.584 0.101 0.000 1.186 147 A CA 2.163 54.238 52.037 0.064 0.000 0.624 147 A CB -1.266 17.772 19.000 0.064 0.000 0.822 147 A HN 0.345 nan 8.150 nan 0.000 0.444 148 G N -0.637 108.249 108.800 0.143 0.000 2.459 148 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 148 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 148 G C 1.755 176.747 174.900 0.154 0.000 1.183 148 G CA 1.127 46.354 45.100 0.210 0.000 0.776 148 G HN 0.565 nan 8.290 nan 0.000 0.552 149 R N 0.388 120.962 120.500 0.122 0.000 2.083 149 R HA -0.041 4.299 4.340 -0.000 0.000 0.237 149 R C 2.672 178.917 176.300 -0.092 0.000 1.137 149 R CA 1.409 57.479 56.100 -0.051 0.000 0.951 149 R CB -0.362 29.799 30.300 -0.232 0.000 0.851 149 R HN 0.286 nan 8.270 nan 0.000 0.434 150 R N -0.202 120.270 120.500 -0.047 0.000 2.081 150 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 150 R C 2.011 178.248 176.300 -0.105 0.000 1.131 150 R CA 1.753 57.814 56.100 -0.065 0.000 0.960 150 R CB -0.092 30.190 30.300 -0.030 0.000 0.856 150 R HN 0.163 nan 8.270 nan 0.000 0.436 151 S N -0.503 115.129 115.700 -0.113 0.000 2.660 151 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 151 S C 1.036 175.306 174.600 -0.550 0.000 0.966 151 S CA 0.705 58.743 58.200 -0.270 0.000 0.940 151 S CB 0.481 63.586 63.200 -0.158 0.000 0.773 151 S HN 0.687 nan 8.310 nan 0.000 0.535 152 G N 0.393 108.991 108.800 -0.337 0.000 2.166 152 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 152 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 152 G C 0.418 175.157 174.900 -0.268 0.000 0.986 152 G CA 0.605 45.524 45.100 -0.302 0.000 0.683 152 G HN 0.588 nan 8.290 nan 0.000 0.527 153 Y N -0.633 119.643 120.300 -0.040 0.000 2.503 153 Y HA 0.505 5.055 4.550 -0.000 0.000 0.278 153 Y C 1.674 177.547 175.900 -0.046 0.000 1.111 153 Y CA 0.269 58.339 58.100 -0.049 0.000 1.270 153 Y CB 0.377 38.814 38.460 -0.038 0.000 1.063 153 Y HN 0.293 nan 8.280 nan 0.000 0.548 154 L N 0.029 121.320 121.223 0.112 0.000 2.388 154 L HA 0.588 4.928 4.340 -0.000 0.000 0.264 154 L C -0.572 176.294 176.870 -0.006 0.000 0.998 154 L CA -1.057 53.853 54.840 0.117 0.000 0.817 154 L CB 2.858 45.073 42.059 0.260 0.000 1.338 154 L HN -0.214 nan 8.230 nan 0.000 0.414 155 R N 2.656 123.186 120.500 0.050 0.000 2.532 155 R HA 0.764 5.104 4.340 -0.000 0.000 0.297 155 R C -1.802 174.576 176.300 0.130 0.000 0.984 155 R CA -0.363 55.689 56.100 -0.079 0.000 0.884 155 R CB 1.444 31.724 30.300 -0.034 0.000 1.182 155 R HN 0.508 nan 8.270 nan 0.000 0.442 156 F N 0.586 120.598 119.950 0.103 0.000 2.703 156 F HA 0.398 4.925 4.527 -0.000 0.000 0.308 156 F C -0.313 175.533 175.800 0.077 0.000 1.126 156 F CA -1.114 56.975 58.000 0.148 0.000 0.959 156 F CB 1.100 40.160 39.000 0.099 0.000 1.297 156 F HN 0.289 nan 8.300 nan 0.000 0.441 157 D N 0.129 120.709 120.400 0.301 0.000 2.149 157 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 157 D C -0.318 176.138 176.300 0.260 0.000 0.972 157 D CA 1.949 56.063 54.000 0.190 0.000 0.835 157 D CB 0.151 41.037 40.800 0.143 0.000 0.966 157 D HN 0.622 nan 8.370 nan 0.000 0.476 158 D N -1.403 119.217 120.400 0.367 0.000 2.855 158 D HA 0.405 5.045 4.640 -0.000 0.000 0.241 158 D C 0.472 176.850 176.300 0.130 0.000 1.277 158 D CA -0.567 53.584 54.000 0.253 0.000 0.918 158 D CB 1.653 42.532 40.800 0.132 0.000 1.462 158 D HN -0.113 nan 8.370 nan 0.000 0.559 159 A N 3.446 126.324 122.820 0.097 0.000 1.940 159 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 159 A C 1.788 179.244 177.584 -0.212 0.000 1.176 159 A CA 1.708 53.567 52.037 -0.297 0.000 0.631 159 A CB -0.419 18.559 19.000 -0.036 0.000 0.814 159 A HN 0.588 nan 8.150 nan 0.000 0.446 160 E N 0.102 120.273 120.200 -0.048 0.000 2.150 160 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 160 E C 1.853 178.449 176.600 -0.007 0.000 0.985 160 E CA 1.549 57.956 56.400 0.013 0.000 0.814 160 E CB -0.185 29.534 29.700 0.032 0.000 0.752 160 E HN 0.608 nan 8.360 nan 0.000 0.466 161 E N 0.057 120.243 120.200 -0.023 0.000 2.047 161 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 161 E C 1.867 178.448 176.600 -0.031 0.000 0.987 161 E CA 1.536 57.943 56.400 0.012 0.000 0.799 161 E CB -0.594 29.149 29.700 0.071 0.000 0.752 161 E HN 0.250 nan 8.360 nan 0.000 0.449 162 A N -0.133 122.522 122.820 -0.276 0.000 1.908 162 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 162 A C 2.257 179.754 177.584 -0.145 0.000 1.181 162 A CA 1.735 53.385 52.037 -0.645 0.000 0.627 162 A CB -1.031 17.213 19.000 -1.260 0.000 0.818 162 A HN 0.541 nan 8.150 nan 0.000 0.445 163 Y N 0.289 120.456 120.300 -0.221 0.000 2.263 163 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 163 Y C 2.404 178.342 175.900 0.062 0.000 1.130 163 Y CA 1.460 59.517 58.100 -0.071 0.000 1.179 163 Y CB -0.608 37.785 38.460 -0.112 0.000 0.998 163 Y HN 0.335 nan 8.280 nan 0.000 0.532 164 R N -0.225 120.237 120.500 -0.063 0.000 2.096 164 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 164 R C 2.262 178.595 176.300 0.054 0.000 1.139 164 R CA 2.060 58.094 56.100 -0.110 0.000 0.952 164 R CB -0.426 29.841 30.300 -0.056 0.000 0.854 164 R HN 0.345 nan 8.270 nan 0.000 0.436 165 S N 0.445 116.253 115.700 0.179 0.000 2.359 165 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 165 S C 1.512 176.349 174.600 0.395 0.000 1.035 165 S CA 1.339 59.727 58.200 0.313 0.000 1.018 165 S CB -0.500 63.007 63.200 0.512 0.000 0.876 165 S HN 0.354 nan 8.310 nan 0.000 0.448 166 F N 1.402 121.479 119.950 0.212 0.000 2.095 166 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 166 F C 2.117 177.956 175.800 0.065 0.000 1.104 166 F CA 0.931 58.971 58.000 0.066 0.000 1.232 166 F CB -1.134 37.669 39.000 -0.327 0.000 0.987 166 F HN 0.225 nan 8.300 nan 0.000 0.475 167 Y N 0.615 120.850 120.300 -0.109 0.000 2.128 167 Y HA -0.116 4.433 4.550 -0.000 0.000 0.284 167 Y C 2.608 178.414 175.900 -0.157 0.000 1.154 167 Y CA 1.990 59.937 58.100 -0.256 0.000 1.149 167 Y CB -1.013 37.183 38.460 -0.439 0.000 0.976 167 Y HN 0.080 nan 8.280 nan 0.000 0.505 168 G N -0.054 108.845 108.800 0.165 0.000 2.440 168 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 168 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 168 G C 1.692 176.622 174.900 0.050 0.000 1.154 168 G CA 1.244 46.414 45.100 0.117 0.000 0.767 168 G HN 0.450 nan 8.290 nan 0.000 0.552 169 L N -0.055 121.220 121.223 0.088 0.000 2.046 169 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 169 L C 2.837 179.692 176.870 -0.025 0.000 1.077 169 L CA 0.801 55.694 54.840 0.089 0.000 0.747 169 L CB -0.326 41.876 42.059 0.238 0.000 0.896 169 L HN 0.208 nan 8.230 nan 0.000 0.432 170 I N -1.307 119.159 120.570 -0.174 0.000 2.233 170 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 170 I C 2.183 178.124 176.117 -0.293 0.000 1.093 170 I CA 0.959 62.081 61.300 -0.296 0.000 1.380 170 I CB -0.119 37.553 38.000 -0.547 0.000 1.067 170 I HN -0.007 nan 8.210 nan 0.000 0.413 171 V N -1.297 118.420 119.914 -0.328 0.000 2.575 171 V HA -0.052 4.068 4.120 -0.000 0.000 0.242 171 V C 1.549 177.574 176.094 -0.115 0.000 1.045 171 V CA 0.874 63.002 62.300 -0.287 0.000 1.065 171 V CB -0.033 31.550 31.823 -0.401 0.000 0.717 171 V HN 0.539 nan 8.190 nan 0.000 0.467 172 S N 1.526 117.195 115.700 -0.052 0.000 4.050 172 S HA -0.345 4.125 4.470 -0.000 0.000 0.602 172 S C 1.052 175.666 174.600 0.023 0.000 2.030 172 S CA 1.997 60.199 58.200 0.003 0.000 4.208 172 S CB -1.294 61.907 63.200 0.000 0.000 0.290 172 S HN 0.915 nan 8.310 nan 0.000 0.615 173 D N 1.694 122.107 120.400 0.021 0.000 2.358 173 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 173 D C 1.497 177.818 176.300 0.036 0.000 1.123 173 D CA 0.299 54.318 54.000 0.032 0.000 0.833 173 D CB -0.199 40.615 40.800 0.023 0.000 0.946 173 D HN 0.344 nan 8.370 nan 0.000 0.505 174 L N 0.546 121.785 121.223 0.026 0.000 2.083 174 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 174 L C 2.223 179.145 176.870 0.088 0.000 1.083 174 L CA 1.761 56.621 54.840 0.033 0.000 0.752 174 L CB -0.786 41.264 42.059 -0.015 0.000 0.899 174 L HN 0.245 nan 8.230 nan 0.000 0.433 175 H N -1.659 117.392 119.070 -0.031 0.000 2.290 175 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 175 H C 2.127 177.457 175.328 0.004 0.000 1.087 175 H CA 1.765 57.806 56.048 -0.013 0.000 1.291 175 H CB 0.256 30.024 29.762 0.010 0.000 1.369 175 H HN 0.236 nan 8.280 nan 0.000 0.492 176 V N 1.242 121.155 119.914 -0.002 0.000 2.332 176 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 176 V C 1.628 177.707 176.094 -0.025 0.000 1.055 176 V CA 1.403 63.662 62.300 -0.068 0.000 1.038 176 V CB -0.451 31.349 31.823 -0.038 0.000 0.651 176 V HN 0.317 nan 8.190 nan 0.000 0.450 180 L N -0.164 121.050 121.223 -0.015 0.000 2.558 180 L HA 0.430 4.770 4.340 -0.000 0.000 0.225 180 L C 1.347 178.218 176.870 0.001 0.000 1.128 180 L CA 1.099 55.933 54.840 -0.009 0.000 0.868 180 L CB 0.093 42.146 42.059 -0.010 0.000 1.006 180 L HN 0.547 nan 8.230 nan 0.000 0.454 181 G N -0.299 108.506 108.800 0.009 0.000 2.205 181 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.180 181 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.180 181 G C 0.100 175.009 174.900 0.015 0.000 1.004 181 G CA -0.389 44.718 45.100 0.011 0.000 0.670 181 G HN 0.306 nan 8.290 nan 0.000 0.496 182 E N 1.038 121.249 120.200 0.019 0.000 2.360 182 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 182 E C 0.886 177.504 176.600 0.029 0.000 1.022 182 E CA 0.113 56.526 56.400 0.022 0.000 0.887 182 E CB 0.671 30.385 29.700 0.024 0.000 0.990 182 E HN 0.671 nan 8.360 nan 0.000 0.426 183 A N 5.681 128.513 122.820 0.020 0.000 2.440 183 A HA 0.311 4.631 4.320 -0.000 0.000 0.251 183 A C -2.096 175.503 177.584 0.025 0.000 1.089 183 A CA -1.223 50.823 52.037 0.015 0.000 0.779 183 A CB -0.078 18.920 19.000 -0.003 0.000 1.022 183 A HN 0.550 nan 8.150 nan 0.000 0.492 184 P HA 0.101 nan 4.420 nan 0.000 0.269 184 P C -0.283 177.030 177.300 0.022 0.000 1.217 184 P CA -0.146 63.008 63.100 0.091 0.000 0.783 184 P CB 0.395 32.169 31.700 0.124 0.000 0.898 188 F N 0.845 120.651 119.950 -0.240 0.000 2.293 188 F HA -0.057 4.469 4.527 -0.000 0.000 0.300 188 F C 2.572 178.020 175.800 -0.587 0.000 1.086 188 F CA 0.961 58.697 58.000 -0.441 0.000 1.375 188 F CB -0.896 37.766 39.000 -0.564 0.000 1.045 188 F HN 0.348 nan 8.300 nan 0.000 0.516 189 S N 0.174 115.679 115.700 -0.325 0.000 2.356 189 S HA -0.154 4.315 4.470 -0.000 0.000 0.223 189 S C 2.417 176.999 174.600 -0.029 0.000 1.032 189 S CA 1.262 59.382 58.200 -0.134 0.000 1.005 189 S CB -0.540 62.701 63.200 0.068 0.000 0.867 189 S HN 0.266 nan 8.310 nan 0.000 0.449 190 A N 2.161 124.974 122.820 -0.012 0.000 1.892 190 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 190 A C 2.150 179.740 177.584 0.009 0.000 1.188 190 A CA 2.216 54.259 52.037 0.009 0.000 0.631 190 A CB -0.973 18.033 19.000 0.010 0.000 0.822 190 A HN 0.561 nan 8.150 nan 0.000 0.447 191 R N 0.262 120.760 120.500 -0.003 0.000 2.096 191 R HA -0.102 4.238 4.340 -0.000 0.000 0.240 191 R C 2.150 178.433 176.300 -0.028 0.000 1.139 191 R CA 2.239 58.329 56.100 -0.017 0.000 0.952 191 R CB -1.099 29.183 30.300 -0.031 0.000 0.854 191 R HN 0.420 nan 8.270 nan 0.000 0.436 192 A N 0.304 123.093 122.820 -0.052 0.000 1.902 192 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 192 A C 2.103 179.736 177.584 0.083 0.000 1.181 192 A CA 1.896 53.929 52.037 -0.007 0.000 0.623 192 A CB -0.526 18.476 19.000 0.004 0.000 0.818 192 A HN 0.320 nan 8.150 nan 0.000 0.443 193 K N 0.130 120.573 120.400 0.072 0.000 2.020 193 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 193 K C 2.009 178.670 176.600 0.101 0.000 1.050 193 K CA 2.157 58.496 56.287 0.088 0.000 0.929 193 K CB -0.232 32.306 32.500 0.063 0.000 0.714 193 K HN 0.530 nan 8.250 nan 0.000 0.443 194 K N -0.587 119.861 120.400 0.079 0.000 2.057 194 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 194 K C 2.103 178.780 176.600 0.128 0.000 1.049 194 K CA 1.309 57.647 56.287 0.085 0.000 0.931 194 K CB -0.175 32.360 32.500 0.058 0.000 0.714 194 K HN 0.190 nan 8.250 nan 0.000 0.440 195 A N 0.829 123.734 122.820 0.142 0.000 1.930 195 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 195 A C 2.329 180.150 177.584 0.395 0.000 1.175 195 A CA 1.232 53.404 52.037 0.225 0.000 0.627 195 A CB -0.486 18.594 19.000 0.134 0.000 0.815 195 A HN 0.070 nan 8.150 nan 0.000 0.443 196 V N -0.473 119.657 119.914 0.360 0.000 2.453 196 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 196 V C 2.564 178.819 176.094 0.270 0.000 1.048 196 V CA 1.748 64.259 62.300 0.352 0.000 1.049 196 V CB -0.577 31.403 31.823 0.262 0.000 0.672 196 V HN 0.363 nan 8.190 nan 0.000 0.457 197 V N 0.506 120.540 119.914 0.200 0.000 2.287 197 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 197 V C 2.717 178.917 176.094 0.175 0.000 1.053 197 V CA 2.243 64.640 62.300 0.161 0.000 1.027 197 V CB -1.114 30.779 31.823 0.116 0.000 0.646 197 V HN 0.569 nan 8.190 nan 0.000 0.447 198 A N -0.779 122.159 122.820 0.196 0.000 1.930 198 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 198 A C 2.104 179.825 177.584 0.229 0.000 1.175 198 A CA 1.920 54.068 52.037 0.183 0.000 0.627 198 A CB -0.682 18.427 19.000 0.181 0.000 0.815 198 A HN 0.535 nan 8.150 nan 0.000 0.443 199 F N 0.711 120.762 119.950 0.168 0.000 2.134 199 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 199 F C 1.803 177.689 175.800 0.143 0.000 1.097 199 F CA 1.597 59.699 58.000 0.170 0.000 1.264 199 F CB -0.232 38.778 39.000 0.017 0.000 1.001 199 F HN 0.128 nan 8.300 nan 0.000 0.479 200 L N -0.632 120.634 121.223 0.072 0.000 2.275 200 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 200 L C 2.177 179.124 176.870 0.128 0.000 1.119 200 L CA 1.374 56.214 54.840 0.000 0.000 0.790 200 L CB -1.149 40.939 42.059 0.048 0.000 0.919 200 L HN 0.135 nan 8.230 nan 0.000 0.443 201 T N 0.249 114.870 114.554 0.112 0.000 2.777 201 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 201 T C 1.978 176.639 174.700 -0.064 0.000 1.040 201 T CA 1.100 63.227 62.100 0.045 0.000 1.141 201 T CB -0.090 68.781 68.868 0.004 0.000 0.868 201 T HN 0.207 nan 8.240 nan 0.000 0.444 202 L N -1.050 120.068 121.223 -0.176 0.000 2.095 202 L HA 0.039 4.379 4.340 -0.000 0.000 0.204 202 L C 1.788 178.263 176.870 -0.658 0.000 1.080 202 L CA 1.364 55.942 54.840 -0.437 0.000 0.759 202 L CB -0.232 41.490 42.059 -0.561 0.000 0.914 202 L HN 0.298 nan 8.230 nan 0.000 0.439 203 Y N -0.882 119.249 120.300 -0.281 0.000 2.453 203 Y HA 0.313 4.863 4.550 -0.000 0.000 0.247 203 Y C 1.429 177.228 175.900 -0.168 0.000 1.124 203 Y CA -0.653 57.291 58.100 -0.260 0.000 1.243 203 Y CB 0.038 38.201 38.460 -0.494 0.000 1.213 203 Y HN -0.055 nan 8.280 nan 0.000 0.523 204 G N 0.561 109.338 108.800 -0.039 0.000 2.406 204 G HA2 0.289 4.249 3.960 -0.000 0.000 0.251 204 G HA3 0.289 4.249 3.960 -0.000 0.000 0.251 204 G C -0.008 174.923 174.900 0.052 0.000 1.271 204 G CA 0.018 45.087 45.100 -0.052 0.000 0.859 204 G HN 0.002 nan 8.290 nan 0.000 0.540 205 T N 0.210 114.768 114.554 0.007 0.000 2.899 205 T HA 0.114 4.464 4.350 -0.000 0.000 0.284 205 T C 1.617 176.394 174.700 0.128 0.000 1.004 205 T CA -0.139 61.999 62.100 0.064 0.000 1.043 205 T CB 1.263 70.155 68.868 0.040 0.000 1.013 205 T HN 0.763 nan 8.240 nan 0.000 0.518 206 E N 2.255 122.535 120.200 0.133 0.000 2.147 206 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 206 E C 1.918 178.587 176.600 0.114 0.000 1.005 206 E CA 1.636 58.119 56.400 0.139 0.000 0.810 206 E CB -0.038 29.707 29.700 0.075 0.000 0.736 206 E HN 0.583 nan 8.360 nan 0.000 0.460 207 K N 0.268 120.719 120.400 0.086 0.000 2.103 207 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 207 K C 2.126 178.836 176.600 0.184 0.000 1.048 207 K CA 1.379 57.733 56.287 0.110 0.000 0.930 207 K CB -0.136 32.398 32.500 0.057 0.000 0.716 207 K HN 0.163 nan 8.250 nan 0.000 0.444 208 V N 1.056 121.058 119.914 0.147 0.000 2.379 208 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 208 V C 2.110 178.111 176.094 -0.155 0.000 1.044 208 V CA 1.594 63.875 62.300 -0.031 0.000 1.036 208 V CB -0.365 31.346 31.823 -0.186 0.000 0.664 208 V HN 0.434 nan 8.190 nan 0.000 0.453 209 H N 0.276 119.367 119.070 0.036 0.000 2.389 209 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 209 H C 2.586 177.923 175.328 0.015 0.000 1.081 209 H CA 1.783 57.839 56.048 0.013 0.000 1.345 209 H CB -0.458 29.309 29.762 0.009 0.000 1.393 209 H HN 0.661 nan 8.280 nan 0.000 0.520 210 S N 0.334 116.112 115.700 0.131 0.000 2.414 210 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 210 S C 1.979 176.613 174.600 0.058 0.000 1.022 210 S CA 0.956 59.206 58.200 0.084 0.000 0.958 210 S CB 0.023 63.266 63.200 0.071 0.000 0.797 210 S HN 0.437 nan 8.310 nan 0.000 0.493 211 E N 0.514 120.747 120.200 0.055 0.000 2.208 211 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 211 E C 0.591 177.187 176.600 -0.006 0.000 0.988 211 E CA 0.198 56.618 56.400 0.033 0.000 0.828 211 E CB -0.005 29.733 29.700 0.064 0.000 0.763 211 E HN 0.535 nan 8.360 nan 0.000 0.478 212 L N 0.000 121.213 121.223 -0.017 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 212 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 212 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502