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 3kxf_1_M DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEDEDVTL DcVYETRDTT YYLFWYKQPP SGELVFLIRR DATA SEQUENCE NSFDEQNEIS GRYSWNFQKS TSSFNFTITA SQVVDSAVYF cALSGFYNTD DATA SEQUENCE KLIFGTGTRL QVFPNIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPEDT DATA SEQUENCE FFPS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 K N 0.590 120.990 120.400 0.001 0.000 2.625 2 K HA 0.665 4.985 4.320 -0.000 0.000 0.284 2 K C -1.750 174.870 176.600 0.033 0.000 0.984 2 K CA -0.657 55.638 56.287 0.015 0.000 0.865 2 K CB 2.279 34.791 32.500 0.020 0.000 1.468 2 K HN 0.136 nan 8.250 nan 0.000 0.407 3 V N 2.021 121.958 119.914 0.040 0.000 2.482 3 V HA 0.387 4.506 4.120 -0.000 0.000 0.295 3 V C -0.968 175.167 176.094 0.069 0.000 1.026 3 V CA -0.702 61.634 62.300 0.059 0.000 0.856 3 V CB 1.830 33.665 31.823 0.020 0.000 1.001 3 V HN 0.831 nan 8.190 nan 0.000 0.424 4 T N 4.305 118.907 114.554 0.080 0.000 2.758 4 T HA 0.523 4.872 4.350 -0.000 0.000 0.285 4 T C -0.363 174.393 174.700 0.094 0.000 0.981 4 T CA -0.519 61.627 62.100 0.077 0.000 0.965 4 T CB 1.331 70.237 68.868 0.063 0.000 0.927 4 T HN 0.629 nan 8.240 nan 0.000 0.448 5 Q N 1.565 121.419 119.800 0.091 0.000 2.508 5 Q HA 0.514 4.854 4.340 -0.000 0.000 0.247 5 Q C 1.124 177.176 176.000 0.088 0.000 1.047 5 Q CA -0.578 55.286 55.803 0.102 0.000 0.783 5 Q CB 1.144 29.939 28.738 0.094 0.000 1.172 5 Q HN 0.891 nan 8.270 nan 0.000 0.515 6 A N 2.921 125.792 122.820 0.084 0.000 1.892 6 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 6 A C 0.686 178.307 177.584 0.062 0.000 1.188 6 A CA 1.250 53.326 52.037 0.066 0.000 0.631 6 A CB -0.102 18.934 19.000 0.059 0.000 0.822 6 A HN 0.675 nan 8.150 nan 0.000 0.447 7 Q N -0.372 119.469 119.800 0.070 0.000 2.313 7 Q HA 0.334 4.673 4.340 -0.000 0.000 0.266 7 Q C 0.659 176.695 176.000 0.061 0.000 0.989 7 Q CA 0.442 56.281 55.803 0.061 0.000 0.890 7 Q CB 0.800 29.576 28.738 0.064 0.000 1.200 7 Q HN 0.407 nan 8.270 nan 0.000 0.396 8 T N 0.764 115.349 114.554 0.051 0.000 3.004 8 T HA 0.004 4.354 4.350 -0.000 0.000 0.243 8 T C 0.056 174.783 174.700 0.045 0.000 1.020 8 T CA 0.371 62.499 62.100 0.047 0.000 1.145 8 T CB 0.355 69.250 68.868 0.046 0.000 0.876 8 T HN 0.570 nan 8.240 nan 0.000 0.449 9 E N 0.883 121.113 120.200 0.049 0.000 2.404 9 E HA 0.264 4.614 4.350 -0.000 0.000 0.298 9 E C -1.619 175.014 176.600 0.055 0.000 0.908 9 E CA -0.304 56.128 56.400 0.054 0.000 0.808 9 E CB 1.040 30.775 29.700 0.059 0.000 1.380 9 E HN 0.061 nan 8.360 nan 0.000 0.392 10 I N 1.943 122.541 120.570 0.047 0.000 2.488 10 I HA 0.378 4.548 4.170 -0.000 0.000 0.299 10 I C 0.322 176.464 176.117 0.042 0.000 0.984 10 I CA -0.423 60.899 61.300 0.036 0.000 1.250 10 I CB 1.709 39.714 38.000 0.007 0.000 1.389 10 I HN 0.372 nan 8.210 nan 0.000 0.488 11 S N 3.790 119.530 115.700 0.066 0.000 2.536 11 S HA 0.834 5.304 4.470 -0.000 0.000 0.287 11 S C -0.489 174.168 174.600 0.094 0.000 1.101 11 S CA -0.504 57.765 58.200 0.114 0.000 0.950 11 S CB 2.382 65.751 63.200 0.280 0.000 1.056 11 S HN 0.482 nan 8.310 nan 0.000 0.481 12 V N 0.115 120.082 119.914 0.088 0.000 3.130 12 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 12 V C -1.106 175.054 176.094 0.111 0.000 1.413 12 V CA -0.840 61.503 62.300 0.072 0.000 1.053 12 V CB 1.184 33.002 31.823 -0.008 0.000 1.075 12 V HN 0.547 nan 8.190 nan 0.000 0.465 13 V N -0.462 119.495 119.914 0.072 0.000 2.994 13 V HA 0.499 4.619 4.120 -0.000 0.000 0.318 13 V C 0.268 176.373 176.094 0.019 0.000 1.085 13 V CA -0.772 61.572 62.300 0.073 0.000 0.998 13 V CB 1.464 33.325 31.823 0.063 0.000 1.063 13 V HN 1.011 nan 8.190 nan 0.000 0.447 14 E N 1.245 121.455 120.200 0.016 0.000 2.508 14 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 14 E C 0.021 176.611 176.600 -0.017 0.000 1.010 14 E CA 0.920 57.317 56.400 -0.006 0.000 0.955 14 E CB -0.000 29.696 29.700 -0.006 0.000 0.946 14 E HN 0.776 nan 8.360 nan 0.000 0.454 15 D N 0.160 120.544 120.400 -0.027 0.000 2.978 15 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 15 D C -0.012 176.260 176.300 -0.046 0.000 1.093 15 D CA 1.439 55.418 54.000 -0.034 0.000 1.006 15 D CB -0.913 39.871 40.800 -0.027 0.000 1.116 15 D HN 0.537 nan 8.370 nan 0.000 0.419 16 E N 0.413 120.584 120.200 -0.048 0.000 2.345 16 E HA 0.258 4.608 4.350 -0.000 0.000 0.259 16 E C -0.604 175.939 176.600 -0.095 0.000 1.117 16 E CA -0.435 55.929 56.400 -0.059 0.000 0.913 16 E CB 0.638 30.312 29.700 -0.043 0.000 1.057 16 E HN -0.069 nan 8.360 nan 0.000 0.432 17 D N 1.290 121.625 120.400 -0.108 0.000 2.278 17 D HA 0.319 4.958 4.640 -0.000 0.000 0.245 17 D C -0.752 175.441 176.300 -0.179 0.000 1.052 17 D CA -0.384 53.522 54.000 -0.157 0.000 0.834 17 D CB 1.694 42.407 40.800 -0.145 0.000 1.194 17 D HN 0.187 nan 8.370 nan 0.000 0.481 18 V N -0.636 119.123 119.914 -0.258 0.000 3.113 18 V HA 0.878 4.998 4.120 -0.000 0.000 0.316 18 V C -0.067 175.816 176.094 -0.352 0.000 1.125 18 V CA -0.731 61.406 62.300 -0.272 0.000 1.026 18 V CB 2.205 33.858 31.823 -0.284 0.000 1.080 18 V HN 0.490 nan 8.190 nan 0.000 0.444 19 T N 2.750 117.133 114.554 -0.284 0.000 3.143 19 T HA 0.542 4.892 4.350 -0.000 0.000 0.312 19 T C -0.806 173.788 174.700 -0.177 0.000 0.986 19 T CA -0.260 61.670 62.100 -0.284 0.000 1.024 19 T CB 0.924 69.675 68.868 -0.195 0.000 1.030 19 T HN 0.625 nan 8.240 nan 0.000 0.448 20 L N 3.514 124.629 121.223 -0.179 0.000 2.262 20 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 20 L C -0.258 176.741 176.870 0.215 0.000 1.035 20 L CA -1.006 53.873 54.840 0.065 0.000 0.820 20 L CB 0.756 42.940 42.059 0.208 0.000 1.204 20 L HN 0.519 nan 8.230 nan 0.000 0.424 21 D N 1.803 122.327 120.400 0.207 0.000 2.339 21 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 21 D C -0.471 176.047 176.300 0.362 0.000 1.115 21 D CA -0.066 54.082 54.000 0.247 0.000 0.917 21 D CB 1.654 42.543 40.800 0.149 0.000 1.192 21 D HN 0.385 nan 8.370 nan 0.000 0.428 22 c N 2.514 121.358 118.600 0.406 0.000 2.620 22 c HA 0.456 5.026 4.570 -0.000 0.000 0.356 22 c C -1.101 173.190 174.090 0.334 0.000 1.082 22 c CA -0.434 56.115 56.329 0.367 0.000 1.293 22 c CB -0.379 42.402 42.510 0.453 0.000 1.836 22 c HN 0.370 nan 8.230 nan 0.000 0.453 23 V N 7.012 127.054 119.914 0.213 0.000 2.539 23 V HA 0.574 4.694 4.120 -0.000 0.000 0.292 23 V C -0.328 175.861 176.094 0.158 0.000 1.045 23 V CA -0.372 62.010 62.300 0.138 0.000 0.945 23 V CB 1.205 33.060 31.823 0.053 0.000 0.993 23 V HN 0.830 nan 8.190 nan 0.000 0.464 24 Y N 0.766 121.108 120.300 0.070 0.000 2.562 24 Y HA 0.853 5.403 4.550 -0.000 0.000 0.343 24 Y C -0.524 175.359 175.900 -0.029 0.000 1.025 24 Y CA -1.396 56.706 58.100 0.003 0.000 1.082 24 Y CB 1.731 40.174 38.460 -0.028 0.000 1.264 24 Y HN 0.602 nan 8.280 nan 0.000 0.478 25 E N 1.845 122.118 120.200 0.122 0.000 2.241 25 E HA 0.561 4.911 4.350 -0.000 0.000 0.263 25 E C -1.497 175.126 176.600 0.039 0.000 0.882 25 E CA -0.893 55.526 56.400 0.032 0.000 0.769 25 E CB 2.282 31.982 29.700 -0.000 0.000 1.185 25 E HN 0.849 nan 8.360 nan 0.000 0.415 26 T N 0.417 114.977 114.554 0.010 0.000 2.923 26 T HA 0.301 4.651 4.350 -0.000 0.000 0.311 26 T C 0.354 175.041 174.700 -0.021 0.000 1.183 26 T CA -1.045 61.017 62.100 -0.065 0.000 1.020 26 T CB 1.523 70.225 68.868 -0.277 0.000 1.165 26 T HN 0.527 nan 8.240 nan 0.000 0.482 27 R N 0.064 120.565 120.500 0.002 0.000 2.282 27 R HA 0.293 4.633 4.340 -0.000 0.000 0.195 27 R C 0.265 176.610 176.300 0.076 0.000 0.909 27 R CA -0.286 55.837 56.100 0.039 0.000 1.039 27 R CB 0.175 30.495 30.300 0.033 0.000 1.015 27 R HN 0.506 nan 8.270 nan 0.000 0.513 28 D N 1.640 122.089 120.400 0.082 0.000 2.345 28 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 28 D C 0.772 177.234 176.300 0.269 0.000 1.108 28 D CA 0.418 54.510 54.000 0.152 0.000 0.894 28 D CB 1.698 42.593 40.800 0.159 0.000 1.203 28 D HN 0.245 nan 8.370 nan 0.000 0.430 29 T N 0.223 114.927 114.554 0.249 0.000 2.833 29 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 29 T C 1.129 176.021 174.700 0.320 0.000 1.054 29 T CA 0.792 63.052 62.100 0.266 0.000 1.135 29 T CB 0.011 68.982 68.868 0.170 0.000 0.869 29 T HN 0.314 nan 8.240 nan 0.000 0.466 30 T N 1.510 116.269 114.554 0.342 0.000 2.841 30 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 30 T C -1.664 173.284 174.700 0.414 0.000 0.991 30 T CA -0.978 61.274 62.100 0.253 0.000 0.966 30 T CB 0.851 69.828 68.868 0.181 0.000 0.962 30 T HN 0.533 nan 8.240 nan 0.000 0.438 31 Y N 2.100 122.570 120.300 0.282 0.000 2.750 31 Y HA 0.733 5.283 4.550 -0.000 0.000 0.335 31 Y C -1.875 174.053 175.900 0.046 0.000 1.252 31 Y CA -1.831 56.360 58.100 0.152 0.000 1.064 31 Y CB 0.779 39.181 38.460 -0.097 0.000 1.321 31 Y HN 0.720 nan 8.280 nan 0.000 0.451 32 Y N -0.122 120.010 120.300 -0.280 0.000 2.597 32 Y HA 0.876 5.426 4.550 -0.000 0.000 0.340 32 Y C -2.376 173.163 175.900 -0.601 0.000 1.097 32 Y CA -1.929 55.809 58.100 -0.603 0.000 1.037 32 Y CB 1.685 39.594 38.460 -0.918 0.000 1.305 32 Y HN 0.726 nan 8.280 nan 0.000 0.463 33 L N 2.942 123.795 121.223 -0.616 0.000 2.362 33 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 33 L C -1.162 175.405 176.870 -0.505 0.000 1.002 33 L CA -0.540 53.910 54.840 -0.649 0.000 0.818 33 L CB 2.028 43.618 42.059 -0.782 0.000 1.298 33 L HN 0.710 nan 8.230 nan 0.000 0.420 34 F N 0.187 119.992 119.950 -0.242 0.000 2.483 34 F HA 0.516 5.043 4.527 -0.000 0.000 0.329 34 F C -0.800 175.002 175.800 0.004 0.000 1.064 34 F CA -0.337 57.636 58.000 -0.044 0.000 0.986 34 F CB 1.856 40.858 39.000 0.004 0.000 1.218 34 F HN 0.324 nan 8.300 nan 0.000 0.484 35 W N 1.852 123.286 121.300 0.224 0.000 2.957 35 W HA 0.488 5.148 4.660 -0.000 0.000 0.336 35 W C -1.731 174.824 176.519 0.060 0.000 1.087 35 W CA -0.631 56.810 57.345 0.161 0.000 1.235 35 W CB 1.434 30.938 29.460 0.073 0.000 1.399 35 W HN 0.233 nan 8.180 nan 0.000 0.480 36 Y N 2.502 123.023 120.300 0.368 0.000 2.425 36 Y HA 0.360 4.910 4.550 -0.000 0.000 0.344 36 Y C -0.074 176.033 175.900 0.345 0.000 0.969 36 Y CA -1.346 56.941 58.100 0.312 0.000 1.052 36 Y CB 2.247 40.878 38.460 0.284 0.000 1.215 36 Y HN 0.198 nan 8.280 nan 0.000 0.451 37 K N 3.280 123.875 120.400 0.325 0.000 2.183 37 K HA 0.332 4.652 4.320 -0.000 0.000 0.274 37 K C -1.008 175.645 176.600 0.088 0.000 1.009 37 K CA -0.581 55.748 56.287 0.069 0.000 0.888 37 K CB 0.982 33.526 32.500 0.075 0.000 1.078 37 K HN 0.762 nan 8.250 nan 0.000 0.459 38 Q N 6.670 126.443 119.800 -0.044 0.000 2.413 38 Q HA 0.325 4.665 4.340 -0.000 0.000 0.258 38 Q C -2.368 173.591 176.000 -0.069 0.000 1.037 38 Q CA -2.430 53.397 55.803 0.040 0.000 0.764 38 Q CB 1.429 30.284 28.738 0.195 0.000 1.217 38 Q HN 0.454 nan 8.270 nan 0.000 0.490 39 P HA 0.102 nan 4.420 nan 0.000 0.269 39 P C -2.325 174.978 177.300 0.005 0.000 1.215 39 P CA -1.141 61.947 63.100 -0.020 0.000 0.780 39 P CB 0.481 32.192 31.700 0.018 0.000 0.898 40 P HA -0.093 nan 4.420 nan 0.000 0.229 40 P C 1.590 178.908 177.300 0.030 0.000 1.150 40 P CA 1.178 64.292 63.100 0.023 0.000 0.765 40 P CB -0.210 31.507 31.700 0.028 0.000 0.783 41 S N -1.538 114.180 115.700 0.030 0.000 2.507 41 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 41 S C 1.671 176.288 174.600 0.029 0.000 0.988 41 S CA 1.313 59.531 58.200 0.031 0.000 0.944 41 S CB -0.855 62.364 63.200 0.033 0.000 0.762 41 S HN 0.315 nan 8.310 nan 0.000 0.526 42 G N 0.814 109.633 108.800 0.031 0.000 2.307 42 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.210 42 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.210 42 G C -0.074 174.843 174.900 0.027 0.000 1.005 42 G CA 0.124 45.240 45.100 0.027 0.000 0.634 42 G HN 0.677 nan 8.290 nan 0.000 0.496 43 E N 1.542 121.765 120.200 0.037 0.000 2.345 43 E HA 0.618 4.968 4.350 -0.000 0.000 0.259 43 E C -0.387 176.261 176.600 0.080 0.000 1.117 43 E CA -0.553 55.874 56.400 0.046 0.000 0.913 43 E CB 1.410 31.142 29.700 0.053 0.000 1.057 43 E HN 0.401 nan 8.360 nan 0.000 0.432 44 L N 0.928 122.210 121.223 0.098 0.000 2.317 44 L HA 0.443 4.782 4.340 -0.000 0.000 0.281 44 L C -0.648 176.431 176.870 0.349 0.000 1.024 44 L CA -0.993 53.971 54.840 0.206 0.000 0.810 44 L CB 1.890 43.994 42.059 0.075 0.000 1.240 44 L HN 0.320 nan 8.230 nan 0.000 0.427 45 V N 2.587 122.766 119.914 0.441 0.000 2.638 45 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 45 V C -0.551 175.570 176.094 0.046 0.000 1.052 45 V CA -0.701 61.775 62.300 0.293 0.000 0.885 45 V CB 1.975 33.906 31.823 0.180 0.000 0.999 45 V HN 0.441 nan 8.190 nan 0.000 0.424 46 F N 4.064 123.831 119.950 -0.305 0.000 2.538 46 F HA 0.353 4.880 4.527 -0.000 0.000 0.371 46 F C 0.727 176.371 175.800 -0.261 0.000 1.087 46 F CA 0.281 57.864 58.000 -0.694 0.000 1.250 46 F CB 0.514 39.304 39.000 -0.350 0.000 1.110 46 F HN 0.433 nan 8.300 nan 0.000 0.570 47 L N 5.567 126.226 121.223 -0.940 0.000 2.416 47 L HA 0.368 4.708 4.340 -0.000 0.000 0.188 47 L C 0.299 176.580 176.870 -0.981 0.000 1.145 47 L CA 0.130 54.643 54.840 -0.544 0.000 0.826 47 L CB 0.070 42.053 42.059 -0.127 0.000 1.064 47 L HN 0.592 nan 8.230 nan 0.000 0.490 48 I N -1.607 118.204 120.570 -1.265 0.000 3.279 48 I HA 0.388 4.558 4.170 -0.000 0.000 0.315 48 I C -1.507 174.239 176.117 -0.619 0.000 1.225 48 I CA -0.776 59.904 61.300 -1.033 0.000 0.947 48 I CB 2.618 39.863 38.000 -1.258 0.000 1.293 48 I HN 0.012 nan 8.210 nan 0.000 0.468 49 R N 3.588 123.974 120.500 -0.191 0.000 2.535 49 R HA 0.559 4.899 4.340 -0.000 0.000 0.274 49 R C -2.035 174.088 176.300 -0.295 0.000 1.090 49 R CA -0.683 55.305 56.100 -0.187 0.000 0.930 49 R CB 2.060 32.337 30.300 -0.038 0.000 1.223 49 R HN 0.721 nan 8.270 nan 0.000 0.441 50 R N 2.989 123.221 120.500 -0.447 0.000 2.538 50 R HA 0.401 4.741 4.340 -0.000 0.000 0.292 50 R C -1.077 174.849 176.300 -0.624 0.000 1.008 50 R CA -0.554 55.243 56.100 -0.504 0.000 0.896 50 R CB 1.024 30.972 30.300 -0.586 0.000 1.187 50 R HN 0.653 nan 8.270 nan 0.000 0.440 51 N N 1.040 119.380 118.700 -0.601 0.000 2.467 51 N HA -0.004 4.735 4.740 -0.000 0.000 0.262 51 N C 0.674 175.626 175.510 -0.930 0.000 1.234 51 N CA 0.425 53.015 53.050 -0.766 0.000 0.952 51 N CB 1.472 39.234 38.487 -1.209 0.000 1.158 51 N HN 0.781 nan 8.380 nan 0.000 0.463 52 S N 0.336 115.491 115.700 -0.909 0.000 2.402 52 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 52 S C 1.528 175.987 174.600 -0.235 0.000 1.021 52 S CA 0.925 58.704 58.200 -0.702 0.000 0.974 52 S CB -0.583 61.888 63.200 -1.216 0.000 0.800 52 S HN 0.595 nan 8.310 nan 0.000 0.484 53 F N 1.000 120.905 119.950 -0.074 0.000 2.615 53 F HA 0.434 4.961 4.527 -0.000 0.000 0.297 53 F C -0.008 175.825 175.800 0.054 0.000 1.124 53 F CA -0.952 57.051 58.000 0.006 0.000 1.451 53 F CB -1.065 37.910 39.000 -0.041 0.000 1.103 53 F HN -0.034 nan 8.300 nan 0.000 0.569 54 D N 2.418 122.771 120.400 -0.079 0.000 2.385 54 D HA 0.056 4.696 4.640 -0.000 0.000 0.260 54 D C 0.671 177.083 176.300 0.187 0.000 1.326 54 D CA 0.274 54.301 54.000 0.044 0.000 1.023 54 D CB 0.305 41.027 40.800 -0.130 0.000 1.083 54 D HN 0.553 nan 8.370 nan 0.000 0.517 55 E N 0.535 120.870 120.200 0.225 0.000 2.403 55 E HA 0.014 4.364 4.350 -0.000 0.000 0.188 55 E C 0.173 176.892 176.600 0.199 0.000 1.056 55 E CA -0.382 56.166 56.400 0.246 0.000 0.892 55 E CB 0.063 29.872 29.700 0.182 0.000 1.049 55 E HN 0.058 nan 8.360 nan 0.000 0.465 56 Q N 1.678 121.588 119.800 0.183 0.000 2.303 56 Q HA 0.235 4.575 4.340 -0.000 0.000 0.257 56 Q C -0.781 175.318 176.000 0.165 0.000 0.941 56 Q CA -0.317 55.573 55.803 0.146 0.000 0.931 56 Q CB 0.639 29.444 28.738 0.113 0.000 1.215 56 Q HN 0.223 nan 8.270 nan 0.000 0.437 57 N N 2.865 121.652 118.700 0.143 0.000 2.453 57 N HA 0.045 4.785 4.740 -0.000 0.000 0.253 57 N C -0.721 174.863 175.510 0.124 0.000 1.252 57 N CA 0.219 53.353 53.050 0.140 0.000 0.917 57 N CB 0.617 39.164 38.487 0.101 0.000 1.117 57 N HN 0.541 nan 8.380 nan 0.000 0.442 58 E N 2.129 122.408 120.200 0.131 0.000 2.186 58 E HA 0.281 4.631 4.350 -0.000 0.000 0.255 58 E C -0.757 175.899 176.600 0.093 0.000 0.881 58 E CA -0.282 56.198 56.400 0.134 0.000 0.752 58 E CB 1.146 30.973 29.700 0.212 0.000 1.176 58 E HN 0.448 nan 8.360 nan 0.000 0.421 59 I N 1.732 122.343 120.570 0.069 0.000 2.778 59 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 59 I C 0.059 176.203 176.117 0.044 0.000 1.236 59 I CA -0.180 61.143 61.300 0.037 0.000 1.089 59 I CB 0.792 38.803 38.000 0.018 0.000 1.601 59 I HN 0.108 nan 8.210 nan 0.000 0.573 60 S N 3.338 119.078 115.700 0.066 0.000 2.312 60 S HA 0.683 5.152 4.470 -0.000 0.000 0.211 60 S C 0.731 175.363 174.600 0.054 0.000 1.315 60 S CA -0.035 58.206 58.200 0.068 0.000 1.267 60 S CB 0.806 64.068 63.200 0.102 0.000 1.072 60 S HN 1.003 nan 8.310 nan 0.000 0.490 61 G N 2.456 111.269 108.800 0.021 0.000 2.516 61 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 61 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 61 G C 0.452 175.344 174.900 -0.013 0.000 1.165 61 G CA -0.180 44.921 45.100 0.002 0.000 1.013 61 G HN 0.415 nan 8.290 nan 0.000 0.590 62 R N -1.076 119.421 120.500 -0.005 0.000 2.055 62 R HA 0.110 4.450 4.340 -0.000 0.000 0.228 62 R C 0.724 177.059 176.300 0.058 0.000 1.143 62 R CA 1.281 57.392 56.100 0.020 0.000 0.945 62 R CB -0.333 29.996 30.300 0.047 0.000 0.841 62 R HN 0.408 nan 8.270 nan 0.000 0.429 63 Y N 0.712 120.900 120.300 -0.187 0.000 2.377 63 Y HA 0.171 4.720 4.550 -0.000 0.000 0.330 63 Y C 0.334 175.971 175.900 -0.438 0.000 1.108 63 Y CA -1.076 56.813 58.100 -0.351 0.000 1.308 63 Y CB 1.100 39.527 38.460 -0.056 0.000 1.216 63 Y HN 0.070 nan 8.280 nan 0.000 0.518 64 S N 3.442 118.741 115.700 -0.669 0.000 2.541 64 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 64 S C -1.453 172.698 174.600 -0.748 0.000 1.133 64 S CA -1.066 56.865 58.200 -0.448 0.000 0.876 64 S CB 1.682 64.748 63.200 -0.224 0.000 1.105 64 S HN 0.609 nan 8.310 nan 0.000 0.470 65 W N 1.235 122.407 121.300 -0.214 0.000 2.820 65 W HA 0.545 5.205 4.660 -0.000 0.000 0.350 65 W C -0.252 176.105 176.519 -0.269 0.000 1.116 65 W CA -0.759 56.329 57.345 -0.428 0.000 1.146 65 W CB 2.111 31.105 29.460 -0.777 0.000 1.433 65 W HN 0.773 nan 8.180 nan 0.000 0.561 66 N N 2.059 120.723 118.700 -0.060 0.000 2.571 66 N HA 0.163 4.903 4.740 -0.000 0.000 0.286 66 N C -2.119 173.577 175.510 0.309 0.000 1.138 66 N CA -0.286 52.827 53.050 0.105 0.000 0.859 66 N CB 1.208 39.713 38.487 0.031 0.000 1.414 66 N HN 0.261 nan 8.380 nan 0.000 0.529 67 F N 3.585 123.719 119.950 0.306 0.000 2.332 67 F HA 0.385 4.912 4.527 -0.000 0.000 0.368 67 F C -0.503 175.468 175.800 0.284 0.000 1.110 67 F CA -0.370 57.912 58.000 0.471 0.000 1.087 67 F CB 0.858 40.215 39.000 0.596 0.000 1.235 67 F HN 0.272 nan 8.300 nan 0.000 0.470 68 Q N 6.558 126.230 119.800 -0.213 0.000 2.506 68 Q HA 0.112 4.451 4.340 -0.000 0.000 0.242 68 Q C 1.164 176.877 176.000 -0.478 0.000 1.060 68 Q CA -0.182 55.427 55.803 -0.325 0.000 0.826 68 Q CB 1.599 30.279 28.738 -0.097 0.000 1.169 68 Q HN 0.872 nan 8.270 nan 0.000 0.521 69 K N 1.052 120.962 120.400 -0.818 0.000 2.074 69 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 69 K C 1.578 178.112 176.600 -0.111 0.000 1.048 69 K CA 1.980 58.024 56.287 -0.406 0.000 0.926 69 K CB 0.282 32.671 32.500 -0.185 0.000 0.713 69 K HN 0.519 nan 8.250 nan 0.000 0.444 70 S N -0.514 115.119 115.700 -0.111 0.000 2.420 70 S HA -0.151 4.319 4.470 -0.000 0.000 0.237 70 S C 1.520 176.085 174.600 -0.059 0.000 1.023 70 S CA 1.754 59.923 58.200 -0.051 0.000 0.991 70 S CB -0.519 62.656 63.200 -0.041 0.000 0.792 70 S HN 0.481 nan 8.310 nan 0.000 0.488 71 T N -2.679 111.822 114.554 -0.088 0.000 3.231 71 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 71 T C 0.151 174.760 174.700 -0.152 0.000 1.001 71 T CA 0.034 62.080 62.100 -0.091 0.000 0.920 71 T CB -0.099 68.737 68.868 -0.053 0.000 1.140 71 T HN 0.222 nan 8.240 nan 0.000 0.525 72 S N 1.471 117.031 115.700 -0.234 0.000 3.484 72 S HA -0.106 4.364 4.470 -0.000 0.000 0.384 72 S C 0.338 174.796 174.600 -0.235 0.000 0.932 72 S CA 0.618 58.462 58.200 -0.595 0.000 1.293 72 S CB -2.020 60.510 63.200 -1.117 0.000 0.919 72 S HN 1.349 nan 8.310 nan 0.000 0.540 73 S N 0.415 116.214 115.700 0.165 0.000 2.549 73 S HA 0.863 5.333 4.470 -0.000 0.000 0.280 73 S C -1.179 173.819 174.600 0.664 0.000 1.109 73 S CA -0.855 57.553 58.200 0.346 0.000 0.905 73 S CB 2.002 65.315 63.200 0.189 0.000 1.081 73 S HN 0.460 nan 8.310 nan 0.000 0.477 74 F N 2.580 122.825 119.950 0.493 0.000 2.902 74 F HA 0.487 5.014 4.527 -0.000 0.000 0.368 74 F C -1.206 174.929 175.800 0.559 0.000 1.202 74 F CA -0.797 57.557 58.000 0.590 0.000 1.109 74 F CB 1.247 40.660 39.000 0.688 0.000 1.418 74 F HN 0.655 nan 8.300 nan 0.000 0.527 75 N N 4.731 123.518 118.700 0.146 0.000 2.419 75 N HA 0.170 4.909 4.740 -0.000 0.000 0.264 75 N C -0.944 174.349 175.510 -0.362 0.000 1.031 75 N CA -0.248 52.796 53.050 -0.010 0.000 0.951 75 N CB 0.812 39.272 38.487 -0.045 0.000 1.101 75 N HN 0.403 nan 8.380 nan 0.000 0.488 76 F N 2.795 122.287 119.950 -0.763 0.000 2.451 76 F HA 0.256 4.783 4.527 -0.000 0.000 0.356 76 F C -0.062 175.159 175.800 -0.966 0.000 1.178 76 F CA -0.698 56.469 58.000 -1.387 0.000 1.210 76 F CB -0.466 37.381 39.000 -1.922 0.000 1.504 76 F HN 0.154 nan 8.300 nan 0.000 0.598 77 T N 6.960 120.914 114.554 -1.000 0.000 2.832 77 T HA 0.459 4.808 4.350 -0.000 0.000 0.296 77 T C 0.191 174.269 174.700 -1.038 0.000 0.968 77 T CA -0.066 61.544 62.100 -0.816 0.000 1.107 77 T CB 0.716 69.287 68.868 -0.494 0.000 0.916 77 T HN 0.345 nan 8.240 nan 0.000 0.517 78 I N 3.562 123.580 120.570 -0.920 0.000 2.389 78 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 78 I C 0.710 176.577 176.117 -0.417 0.000 0.999 78 I CA -0.857 59.989 61.300 -0.756 0.000 1.129 78 I CB 1.707 39.188 38.000 -0.865 0.000 1.288 78 I HN 0.634 nan 8.210 nan 0.000 0.444 79 T N 2.469 116.853 114.554 -0.284 0.000 2.867 79 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 79 T C 0.536 175.162 174.700 -0.123 0.000 1.000 79 T CA -0.305 61.686 62.100 -0.182 0.000 1.042 79 T CB 1.747 70.529 68.868 -0.144 0.000 0.973 79 T HN 1.033 nan 8.240 nan 0.000 0.465 80 A N 2.021 124.782 122.820 -0.099 0.000 2.519 80 A HA 0.009 4.329 4.320 -0.000 0.000 0.297 80 A C 0.712 178.263 177.584 -0.055 0.000 1.472 80 A CA 0.336 52.334 52.037 -0.066 0.000 0.739 80 A CB -2.577 16.394 19.000 -0.048 0.000 1.096 80 A HN 2.080 nan 8.150 nan 0.000 0.414 81 S N 0.105 115.759 115.700 -0.076 0.000 2.549 81 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 81 S C 0.093 174.677 174.600 -0.026 0.000 1.320 81 S CA 0.118 58.279 58.200 -0.065 0.000 1.058 81 S CB 0.886 64.020 63.200 -0.110 0.000 0.882 81 S HN 0.763 nan 8.310 nan 0.000 0.498 82 Q N 1.046 120.849 119.800 0.006 0.000 2.240 82 Q HA 0.438 4.778 4.340 -0.000 0.000 0.260 82 Q C 1.519 177.527 176.000 0.013 0.000 1.018 82 Q CA -0.903 54.908 55.803 0.013 0.000 0.898 82 Q CB 1.180 29.937 28.738 0.031 0.000 1.301 82 Q HN 0.622 nan 8.270 nan 0.000 0.469 83 V N -1.457 118.462 119.914 0.008 0.000 2.490 83 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 83 V C 1.943 178.051 176.094 0.024 0.000 1.061 83 V CA 1.852 64.151 62.300 -0.002 0.000 1.064 83 V CB -1.441 30.383 31.823 0.002 0.000 0.670 83 V HN 0.729 nan 8.190 nan 0.000 0.461 84 V N -0.905 119.040 119.914 0.052 0.000 2.720 84 V HA -0.193 3.927 4.120 -0.000 0.000 0.256 84 V C 2.083 178.260 176.094 0.138 0.000 1.082 84 V CA 2.189 64.539 62.300 0.082 0.000 1.101 84 V CB -1.245 30.628 31.823 0.083 0.000 0.693 84 V HN 0.497 nan 8.190 nan 0.000 0.479 85 D N 0.679 121.176 120.400 0.162 0.000 2.350 85 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 85 D C 1.196 177.643 176.300 0.244 0.000 0.968 85 D CA 0.861 55.017 54.000 0.261 0.000 0.894 85 D CB -0.246 40.649 40.800 0.158 0.000 0.909 85 D HN 0.516 nan 8.370 nan 0.000 0.520 86 S N 0.792 116.551 115.700 0.100 0.000 2.780 86 S HA 0.308 4.778 4.470 -0.000 0.000 0.339 86 S C 0.297 174.918 174.600 0.034 0.000 1.183 86 S CA -0.144 58.078 58.200 0.036 0.000 1.358 86 S CB -0.066 63.109 63.200 -0.041 0.000 1.167 86 S HN 0.333 nan 8.310 nan 0.000 0.556 87 A N 3.396 126.239 122.820 0.039 0.000 2.581 87 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 87 A C -0.948 176.524 177.584 -0.187 0.000 1.119 87 A CA -0.764 51.171 52.037 -0.169 0.000 0.670 87 A CB 0.928 19.648 19.000 -0.466 0.000 1.280 87 A HN 0.413 nan 8.150 nan 0.000 0.425 88 V N 0.567 120.326 119.914 -0.258 0.000 2.439 88 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 88 V C -1.222 174.618 176.094 -0.425 0.000 1.039 88 V CA -0.048 62.098 62.300 -0.257 0.000 0.913 88 V CB 0.555 32.239 31.823 -0.232 0.000 0.983 88 V HN 0.655 nan 8.190 nan 0.000 0.460 89 Y N 3.983 124.175 120.300 -0.181 0.000 2.331 89 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 89 Y C -0.351 175.441 175.900 -0.179 0.000 0.960 89 Y CA -0.549 57.574 58.100 0.038 0.000 1.130 89 Y CB 1.527 40.213 38.460 0.377 0.000 1.164 89 Y HN 0.499 nan 8.280 nan 0.000 0.458 90 F N 2.060 122.167 119.950 0.262 0.000 2.458 90 F HA 0.590 5.117 4.527 -0.000 0.000 0.330 90 F C -0.008 175.594 175.800 -0.329 0.000 1.082 90 F CA -1.042 56.990 58.000 0.054 0.000 0.995 90 F CB 1.329 40.462 39.000 0.222 0.000 1.170 90 F HN 0.423 nan 8.300 nan 0.000 0.478 91 c N 3.012 121.386 118.600 -0.376 0.000 2.369 91 c HA 0.936 5.506 4.570 -0.000 0.000 0.322 91 c C -0.572 173.301 174.090 -0.361 0.000 1.258 91 c CA -0.265 55.574 56.329 -0.817 0.000 1.487 91 c CB -0.647 41.166 42.510 -1.162 0.000 2.165 91 c HN 0.968 nan 8.230 nan 0.000 0.483 92 A N 5.292 127.893 122.820 -0.365 0.000 2.401 92 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 92 A C -1.344 176.034 177.584 -0.344 0.000 1.075 92 A CA -0.584 51.175 52.037 -0.464 0.000 0.746 92 A CB 1.433 19.833 19.000 -0.999 0.000 1.277 92 A HN 1.539 nan 8.150 nan 0.000 0.425 93 L N 1.096 122.094 121.223 -0.375 0.000 2.386 93 L HA 0.892 5.232 4.340 -0.000 0.000 0.271 93 L C -0.466 176.131 176.870 -0.455 0.000 0.993 93 L CA 0.092 54.669 54.840 -0.438 0.000 0.819 93 L CB 2.064 43.890 42.059 -0.388 0.000 1.294 93 L HN 0.712 nan 8.230 nan 0.000 0.414 94 S N 2.185 117.484 115.700 -0.668 0.000 2.541 94 S HA 0.829 5.299 4.470 -0.000 0.000 0.271 94 S C -0.199 174.029 174.600 -0.620 0.000 1.133 94 S CA -0.124 57.717 58.200 -0.600 0.000 0.876 94 S CB 1.233 64.080 63.200 -0.588 0.000 1.105 94 S HN 1.204 nan 8.310 nan 0.000 0.470 95 G N 1.204 109.858 108.800 -0.244 0.000 2.653 95 G HA2 0.401 4.361 3.960 -0.000 0.000 0.265 95 G HA3 0.401 4.361 3.960 -0.000 0.000 0.265 95 G C 0.008 174.874 174.900 -0.056 0.000 1.237 95 G CA -0.206 44.877 45.100 -0.027 0.000 0.946 95 G HN 0.645 nan 8.290 nan 0.000 0.522 96 F N -1.179 118.673 119.950 -0.165 0.000 2.743 96 F HA 0.265 4.792 4.527 -0.000 0.000 0.297 96 F C 0.491 176.037 175.800 -0.422 0.000 1.131 96 F CA 0.192 57.986 58.000 -0.342 0.000 1.426 96 F CB -0.027 38.563 39.000 -0.683 0.000 1.116 96 F HN 0.210 nan 8.300 nan 0.000 0.583 97 Y N 0.141 120.590 120.300 0.249 0.000 2.534 97 Y HA 0.171 4.721 4.550 -0.000 0.000 0.329 97 Y C 1.585 177.551 175.900 0.109 0.000 1.154 97 Y CA -1.289 56.909 58.100 0.163 0.000 1.192 97 Y CB 0.296 38.836 38.460 0.133 0.000 1.275 97 Y HN -0.163 nan 8.280 nan 0.000 0.491 98 N N -0.668 118.187 118.700 0.257 0.000 2.223 98 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 98 N C 1.271 176.855 175.510 0.123 0.000 1.016 98 N CA 1.991 55.131 53.050 0.150 0.000 0.863 98 N CB -1.142 37.416 38.487 0.117 0.000 0.983 98 N HN 0.828 nan 8.380 nan 0.000 0.429 99 T N -3.117 111.522 114.554 0.143 0.000 3.023 99 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 99 T C 0.106 174.866 174.700 0.100 0.000 1.093 99 T CA 0.080 62.240 62.100 0.099 0.000 1.129 99 T CB -0.323 68.593 68.868 0.081 0.000 0.899 99 T HN -0.044 nan 8.240 nan 0.000 0.491 100 D N 2.475 122.960 120.400 0.141 0.000 2.390 100 D HA 0.289 4.929 4.640 -0.000 0.000 0.249 100 D C 0.049 176.382 176.300 0.056 0.000 1.144 100 D CA 0.046 54.112 54.000 0.110 0.000 0.880 100 D CB 0.902 41.790 40.800 0.146 0.000 1.182 100 D HN 0.426 nan 8.370 nan 0.000 0.451 101 K N 0.945 121.362 120.400 0.029 0.000 2.168 101 K HA 0.364 4.684 4.320 -0.000 0.000 0.258 101 K C -0.231 176.352 176.600 -0.027 0.000 1.010 101 K CA -0.805 55.487 56.287 0.008 0.000 0.929 101 K CB 0.881 33.384 32.500 0.006 0.000 0.998 101 K HN 0.232 nan 8.250 nan 0.000 0.479 102 L N 3.128 124.335 121.223 -0.027 0.000 2.305 102 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 102 L C -1.224 175.606 176.870 -0.068 0.000 1.013 102 L CA -0.378 54.413 54.840 -0.082 0.000 0.819 102 L CB 0.897 42.923 42.059 -0.054 0.000 1.227 102 L HN 0.416 nan 8.230 nan 0.000 0.417 103 I N 5.835 126.314 120.570 -0.151 0.000 2.330 103 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 103 I C -0.074 175.945 176.117 -0.163 0.000 1.001 103 I CA -0.142 61.107 61.300 -0.086 0.000 1.193 103 I CB 0.721 38.669 38.000 -0.085 0.000 1.345 103 I HN 0.490 nan 8.210 nan 0.000 0.461 104 F N 3.318 123.211 119.950 -0.096 0.000 2.375 104 F HA 0.632 5.159 4.527 -0.000 0.000 0.317 104 F C 1.352 177.131 175.800 -0.036 0.000 1.124 104 F CA 0.186 58.130 58.000 -0.093 0.000 1.050 104 F CB 1.093 39.993 39.000 -0.167 0.000 1.314 104 F HN 0.493 nan 8.300 nan 0.000 0.511 105 G N -0.702 108.244 108.800 0.244 0.000 2.695 105 G HA2 0.411 4.371 3.960 -0.000 0.000 0.213 105 G HA3 0.411 4.371 3.960 -0.000 0.000 0.213 105 G C 0.316 175.377 174.900 0.269 0.000 1.406 105 G CA 0.160 45.374 45.100 0.190 0.000 1.049 105 G HN 0.616 nan 8.290 nan 0.000 0.573 106 T N -3.322 111.375 114.554 0.237 0.000 2.971 106 T HA 0.482 4.832 4.350 -0.000 0.000 0.252 106 T C 1.124 175.978 174.700 0.257 0.000 1.022 106 T CA 0.991 63.236 62.100 0.242 0.000 0.980 106 T CB 0.137 69.087 68.868 0.136 0.000 1.044 106 T HN 2.234 nan 8.240 nan 0.000 0.501 107 G N 0.821 109.696 108.800 0.124 0.000 2.705 107 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 107 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 107 G C -0.638 174.192 174.900 -0.116 0.000 1.285 107 G CA -0.590 44.363 45.100 -0.245 0.000 0.800 107 G HN 0.546 nan 8.290 nan 0.000 0.611 108 T N 1.051 115.553 114.554 -0.088 0.000 2.841 108 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 108 T C 0.428 175.146 174.700 0.031 0.000 1.000 108 T CA -0.706 61.409 62.100 0.025 0.000 0.977 108 T CB 1.905 70.843 68.868 0.115 0.000 0.979 108 T HN 0.703 nan 8.240 nan 0.000 0.446 109 R N 2.840 123.359 120.500 0.031 0.000 2.296 109 R HA 0.358 4.697 4.340 -0.000 0.000 0.327 109 R C -0.711 175.632 176.300 0.071 0.000 1.137 109 R CA -0.669 55.456 56.100 0.041 0.000 1.020 109 R CB -0.051 30.263 30.300 0.024 0.000 1.110 109 R HN 0.469 nan 8.270 nan 0.000 0.499 110 L N 3.883 125.189 121.223 0.138 0.000 2.360 110 L HA 0.146 4.486 4.340 -0.000 0.000 0.276 110 L C -0.700 176.169 176.870 -0.001 0.000 1.121 110 L CA 0.638 55.532 54.840 0.089 0.000 0.845 110 L CB 1.142 43.297 42.059 0.160 0.000 1.143 110 L HN 0.572 nan 8.230 nan 0.000 0.452 111 Q N 4.017 123.754 119.800 -0.104 0.000 2.325 111 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 111 Q C -1.345 174.402 176.000 -0.421 0.000 1.020 111 Q CA -0.634 54.963 55.803 -0.344 0.000 0.785 111 Q CB 2.407 30.858 28.738 -0.478 0.000 1.259 111 Q HN 0.480 nan 8.270 nan 0.000 0.452 112 V N 4.438 124.111 119.914 -0.401 0.000 2.293 112 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 112 V C -0.679 175.232 176.094 -0.306 0.000 1.021 112 V CA -0.548 61.594 62.300 -0.262 0.000 0.815 112 V CB -0.018 31.739 31.823 -0.110 0.000 1.025 112 V HN 0.610 nan 8.190 nan 0.000 0.448 113 F N 6.872 126.833 119.950 0.019 0.000 2.375 113 F HA 0.493 5.020 4.527 -0.000 0.000 0.333 113 F C -1.421 174.373 175.800 -0.010 0.000 1.104 113 F CA -2.306 55.702 58.000 0.013 0.000 1.149 113 F CB 0.733 39.750 39.000 0.028 0.000 1.190 113 F HN 0.294 nan 8.300 nan 0.000 0.533 114 P HA -0.043 nan 4.420 nan 0.000 0.274 114 P C -1.123 176.193 177.300 0.026 0.000 1.260 114 P CA -0.408 62.719 63.100 0.045 0.000 0.793 114 P CB 0.718 32.414 31.700 -0.006 0.000 1.048 115 N N 1.021 119.711 118.700 -0.018 0.000 2.558 115 N HA 0.187 4.927 4.740 -0.000 0.000 0.242 115 N C -0.685 174.781 175.510 -0.073 0.000 0.979 115 N CA -0.479 52.553 53.050 -0.030 0.000 0.931 115 N CB 0.341 38.815 38.487 -0.021 0.000 1.122 115 N HN 0.178 nan 8.380 nan 0.000 0.508 116 I N 3.696 124.212 120.570 -0.090 0.000 2.347 116 I HA 0.055 4.225 4.170 -0.000 0.000 0.294 116 I C 1.513 177.571 176.117 -0.098 0.000 1.090 116 I CA -0.006 61.213 61.300 -0.136 0.000 1.314 116 I CB 1.018 38.919 38.000 -0.164 0.000 1.423 116 I HN 0.447 nan 8.210 nan 0.000 0.503 117 Q N 4.186 123.923 119.800 -0.104 0.000 2.331 117 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 117 Q C -0.107 175.861 176.000 -0.053 0.000 0.944 117 Q CA 0.880 56.644 55.803 -0.066 0.000 0.892 117 Q CB 0.024 28.726 28.738 -0.060 0.000 0.983 117 Q HN 0.625 nan 8.270 nan 0.000 0.482 118 N N 1.557 120.213 118.700 -0.073 0.000 3.012 118 N HA 0.219 4.959 4.740 -0.000 0.000 0.270 118 N C -2.701 172.794 175.510 -0.025 0.000 1.469 118 N CA -1.206 51.824 53.050 -0.033 0.000 0.928 118 N CB 0.929 39.408 38.487 -0.014 0.000 1.219 118 N HN -0.056 nan 8.380 nan 0.000 0.492 119 P HA 0.114 nan 4.420 nan 0.000 0.274 119 P C -0.618 176.701 177.300 0.032 0.000 1.291 119 P CA 0.055 63.151 63.100 -0.006 0.000 0.815 119 P CB 0.564 32.266 31.700 0.004 0.000 0.897 120 D N 4.396 124.823 120.400 0.045 0.000 2.634 120 D HA 0.236 4.876 4.640 -0.000 0.000 0.318 120 D C -2.468 173.888 176.300 0.093 0.000 1.226 120 D CA -2.329 51.726 54.000 0.092 0.000 0.899 120 D CB 0.322 41.194 40.800 0.120 0.000 1.025 120 D HN 0.139 nan 8.370 nan 0.000 0.501 121 P HA 0.484 nan 4.420 nan 0.000 0.281 121 P C -1.063 176.283 177.300 0.076 0.000 1.252 121 P CA -0.385 62.740 63.100 0.043 0.000 0.778 121 P CB 1.618 33.362 31.700 0.074 0.000 0.895 122 A N 2.501 125.316 122.820 -0.009 0.000 2.610 122 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 122 A C -1.565 175.882 177.584 -0.229 0.000 1.086 122 A CA -0.566 51.417 52.037 -0.090 0.000 0.677 122 A CB 1.238 20.099 19.000 -0.232 0.000 1.278 122 A HN 0.246 nan 8.150 nan 0.000 0.414 123 V N 1.459 121.252 119.914 -0.201 0.000 2.444 123 V HA 0.586 4.706 4.120 -0.000 0.000 0.294 123 V C -1.434 174.530 176.094 -0.216 0.000 1.022 123 V CA -0.362 61.866 62.300 -0.120 0.000 0.850 123 V CB 0.694 32.530 31.823 0.021 0.000 0.992 123 V HN 0.730 nan 8.190 nan 0.000 0.426 124 Y N 1.734 122.171 120.300 0.229 0.000 2.485 124 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 124 Y C 0.163 176.161 175.900 0.163 0.000 0.998 124 Y CA -0.865 57.342 58.100 0.178 0.000 1.059 124 Y CB 1.459 40.005 38.460 0.143 0.000 1.234 124 Y HN 0.531 nan 8.280 nan 0.000 0.461 125 Q N 1.880 121.852 119.800 0.286 0.000 2.235 125 Q HA 0.505 4.845 4.340 -0.000 0.000 0.250 125 Q C -1.804 174.304 176.000 0.180 0.000 0.909 125 Q CA -0.840 55.083 55.803 0.200 0.000 0.910 125 Q CB 1.111 29.932 28.738 0.139 0.000 1.223 125 Q HN 0.753 nan 8.270 nan 0.000 0.432 126 L N 4.274 125.595 121.223 0.163 0.000 2.295 126 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 126 L C 0.347 177.276 176.870 0.098 0.000 1.018 126 L CA -0.265 54.648 54.840 0.121 0.000 0.841 126 L CB 1.144 43.275 42.059 0.118 0.000 1.218 126 L HN 0.542 nan 8.230 nan 0.000 0.424 127 R N 1.413 121.959 120.500 0.076 0.000 2.740 127 R HA -0.078 4.261 4.340 -0.000 0.000 0.263 127 R C -0.671 175.663 176.300 0.056 0.000 0.997 127 R CA -0.075 56.063 56.100 0.064 0.000 1.108 127 R CB 0.415 30.744 30.300 0.048 0.000 0.969 127 R HN 0.549 nan 8.270 nan 0.000 0.431 128 D N 1.465 121.898 120.400 0.054 0.000 2.422 128 D HA -0.070 4.570 4.640 -0.000 0.000 0.283 128 D C 0.025 176.343 176.300 0.029 0.000 1.428 128 D CA 0.753 54.779 54.000 0.044 0.000 1.117 128 D CB 0.143 40.969 40.800 0.044 0.000 1.120 128 D HN 0.294 nan 8.370 nan 0.000 0.543 129 S N 2.290 118.003 115.700 0.022 0.000 2.533 129 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 129 S C 1.466 176.071 174.600 0.007 0.000 1.304 129 S CA -0.702 57.505 58.200 0.011 0.000 1.063 129 S CB 0.566 63.768 63.200 0.003 0.000 0.881 129 S HN 0.177 nan 8.310 nan 0.000 0.493 130 K N 3.528 123.931 120.400 0.006 0.000 2.077 130 K HA -0.101 4.219 4.320 -0.000 0.000 0.213 130 K C 2.150 178.751 176.600 0.003 0.000 1.051 130 K CA 1.852 58.143 56.287 0.006 0.000 0.929 130 K CB -1.172 31.330 32.500 0.004 0.000 0.715 130 K HN 0.582 nan 8.250 nan 0.000 0.451 131 S N 0.912 116.610 115.700 -0.004 0.000 2.489 131 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 131 S C 0.746 175.339 174.600 -0.012 0.000 0.995 131 S CA 0.311 58.506 58.200 -0.008 0.000 0.934 131 S CB -0.053 63.139 63.200 -0.014 0.000 0.771 131 S HN 0.475 nan 8.310 nan 0.000 0.522 132 S N 1.069 116.762 115.700 -0.012 0.000 2.562 132 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 132 S C 0.639 175.241 174.600 0.004 0.000 1.281 132 S CA -0.796 57.394 58.200 -0.018 0.000 1.045 132 S CB 1.203 64.386 63.200 -0.027 0.000 0.962 132 S HN 0.175 nan 8.310 nan 0.000 0.503 133 D N 1.327 121.730 120.400 0.006 0.000 2.077 133 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 133 D C 1.044 177.376 176.300 0.053 0.000 0.989 133 D CA 1.476 55.493 54.000 0.030 0.000 0.831 133 D CB 0.185 41.007 40.800 0.036 0.000 0.979 133 D HN 0.576 nan 8.370 nan 0.000 0.449 134 K N -0.873 119.573 120.400 0.077 0.000 4.144 134 K HA 0.175 4.495 4.320 -0.000 0.000 0.297 134 K C -0.912 175.763 176.600 0.125 0.000 1.142 134 K CA -0.086 56.266 56.287 0.109 0.000 1.670 134 K CB 0.694 33.282 32.500 0.146 0.000 3.147 134 K HN 0.062 nan 8.250 nan 0.000 0.874 135 S N -0.021 115.794 115.700 0.191 0.000 2.540 135 S HA 0.651 5.121 4.470 -0.000 0.000 0.275 135 S C -1.225 173.559 174.600 0.306 0.000 1.123 135 S CA -0.942 57.382 58.200 0.207 0.000 0.907 135 S CB 1.828 65.140 63.200 0.186 0.000 1.081 135 S HN 0.057 nan 8.310 nan 0.000 0.476 136 V N 1.601 121.667 119.914 0.254 0.000 2.435 136 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 136 V C -0.314 175.973 176.094 0.322 0.000 1.030 136 V CA -0.572 61.920 62.300 0.320 0.000 0.881 136 V CB 1.171 33.115 31.823 0.201 0.000 0.983 136 V HN 1.158 nan 8.190 nan 0.000 0.445 137 c N 6.485 125.325 118.600 0.399 0.000 2.273 137 c HA 0.566 5.136 4.570 -0.000 0.000 0.328 137 c C 0.176 174.548 174.090 0.469 0.000 1.275 137 c CA -0.680 55.865 56.329 0.360 0.000 1.704 137 c CB 0.305 42.974 42.510 0.265 0.000 2.326 137 c HN 0.723 nan 8.230 nan 0.000 0.517 138 L N 3.113 124.586 121.223 0.416 0.000 2.399 138 L HA 0.663 5.003 4.340 -0.000 0.000 0.265 138 L C -0.568 176.542 176.870 0.400 0.000 1.089 138 L CA -0.031 55.061 54.840 0.421 0.000 0.802 138 L CB 0.922 43.212 42.059 0.386 0.000 1.180 138 L HN 0.634 nan 8.230 nan 0.000 0.454 139 F N 2.711 122.721 119.950 0.101 0.000 3.090 139 F HA 0.436 4.963 4.527 -0.000 0.000 0.381 139 F C -0.734 175.137 175.800 0.118 0.000 1.231 139 F CA -0.259 57.661 58.000 -0.134 0.000 1.177 139 F CB 0.914 39.412 39.000 -0.838 0.000 1.598 139 F HN 0.452 nan 8.300 nan 0.000 0.589 140 T N 2.546 117.021 114.554 -0.132 0.000 2.916 140 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 140 T C -0.694 173.898 174.700 -0.179 0.000 1.055 140 T CA -0.120 61.910 62.100 -0.117 0.000 1.009 140 T CB 1.130 70.052 68.868 0.088 0.000 1.118 140 T HN 0.478 nan 8.240 nan 0.000 0.497 141 D N 0.644 120.874 120.400 -0.284 0.000 2.947 141 D HA -0.129 4.511 4.640 -0.000 0.000 0.224 141 D C -0.328 175.842 176.300 -0.217 0.000 1.132 141 D CA 1.046 54.926 54.000 -0.201 0.000 0.801 141 D CB -2.213 38.602 40.800 0.025 0.000 1.097 141 D HN 0.502 nan 8.370 nan 0.000 0.431 142 F N 0.372 120.159 119.950 -0.271 0.000 2.371 142 F HA 0.527 5.054 4.527 -0.000 0.000 0.329 142 F C 0.781 176.494 175.800 -0.146 0.000 1.107 142 F CA -1.627 56.232 58.000 -0.236 0.000 1.137 142 F CB 0.489 39.275 39.000 -0.357 0.000 1.214 142 F HN -0.205 nan 8.300 nan 0.000 0.536 143 D N 0.004 120.467 120.400 0.103 0.000 2.382 143 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 143 D C 0.551 176.928 176.300 0.128 0.000 1.120 143 D CA -0.519 53.506 54.000 0.042 0.000 0.890 143 D CB 1.201 42.016 40.800 0.024 0.000 1.201 143 D HN 0.546 nan 8.370 nan 0.000 0.433 144 S N 0.876 116.599 115.700 0.038 0.000 2.571 144 S HA -0.147 4.323 4.470 -0.000 0.000 0.245 144 S C 1.450 176.036 174.600 -0.022 0.000 0.976 144 S CA 0.432 58.646 58.200 0.024 0.000 0.954 144 S CB -0.220 62.985 63.200 0.008 0.000 0.756 144 S HN 0.471 nan 8.310 nan 0.000 0.535 145 Q N 0.795 120.605 119.800 0.016 0.000 2.245 145 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 145 Q C 0.627 176.603 176.000 -0.038 0.000 0.955 145 Q CA 0.661 56.453 55.803 -0.018 0.000 0.870 145 Q CB -0.765 27.973 28.738 -0.001 0.000 0.945 145 Q HN 0.349 nan 8.270 nan 0.000 0.461 146 T N 3.035 117.581 114.554 -0.013 0.000 2.779 146 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 146 T C 0.336 174.940 174.700 -0.160 0.000 0.938 146 T CA -0.385 61.657 62.100 -0.096 0.000 1.119 146 T CB 0.330 69.105 68.868 -0.156 0.000 0.891 146 T HN 0.076 nan 8.240 nan 0.000 0.526 147 N N 1.814 120.434 118.700 -0.133 0.000 2.408 147 N HA 0.382 5.122 4.740 -0.000 0.000 0.260 147 N C -0.591 174.849 175.510 -0.118 0.000 1.242 147 N CA -0.613 52.367 53.050 -0.115 0.000 0.959 147 N CB 0.818 39.263 38.487 -0.070 0.000 1.201 147 N HN 0.259 nan 8.380 nan 0.000 0.511 148 V N 0.708 120.591 119.914 -0.051 0.000 2.325 148 V HA 0.246 4.366 4.120 -0.000 0.000 0.280 148 V C 0.341 176.449 176.094 0.022 0.000 1.016 148 V CA -0.728 61.571 62.300 -0.003 0.000 0.818 148 V CB 0.890 32.764 31.823 0.086 0.000 1.019 148 V HN 0.542 nan 8.190 nan 0.000 0.434 149 S N 3.679 119.378 115.700 -0.002 0.000 2.596 149 S HA 0.233 4.703 4.470 -0.000 0.000 0.260 149 S C 0.597 175.188 174.600 -0.014 0.000 1.336 149 S CA -0.594 57.598 58.200 -0.013 0.000 0.993 149 S CB 0.589 63.767 63.200 -0.036 0.000 0.923 149 S HN 0.787 nan 8.310 nan 0.000 0.567 150 Q N 0.931 120.710 119.800 -0.034 0.000 2.418 150 Q HA 0.266 4.606 4.340 -0.000 0.000 0.178 150 Q C 0.012 175.947 176.000 -0.109 0.000 1.141 150 Q CA -0.299 55.470 55.803 -0.058 0.000 1.190 150 Q CB -0.319 28.386 28.738 -0.056 0.000 1.658 150 Q HN 0.718 nan 8.270 nan 0.000 0.626 151 S N -0.980 114.630 115.700 -0.150 0.000 2.552 151 S HA 0.295 4.765 4.470 -0.000 0.000 0.314 151 S C 0.442 174.933 174.600 -0.182 0.000 1.099 151 S CA -0.916 57.163 58.200 -0.202 0.000 1.070 151 S CB 2.081 65.099 63.200 -0.303 0.000 0.998 151 S HN 0.488 nan 8.310 nan 0.000 0.474 152 K N 1.702 122.009 120.400 -0.154 0.000 2.097 152 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 152 K C 0.382 176.894 176.600 -0.146 0.000 1.050 152 K CA 1.102 57.313 56.287 -0.127 0.000 0.938 152 K CB -0.388 32.052 32.500 -0.101 0.000 0.718 152 K HN 0.864 nan 8.250 nan 0.000 0.442 153 D N -0.585 119.707 120.400 -0.180 0.000 2.378 153 D HA 0.006 4.646 4.640 -0.000 0.000 0.238 153 D C 0.813 176.970 176.300 -0.239 0.000 1.180 153 D CA 0.410 54.295 54.000 -0.192 0.000 0.895 153 D CB 1.094 41.771 40.800 -0.205 0.000 1.192 153 D HN -0.120 nan 8.370 nan 0.000 0.438 154 S N 0.535 116.114 115.700 -0.202 0.000 2.368 154 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 154 S C 0.277 174.678 174.600 -0.331 0.000 1.030 154 S CA 1.179 59.258 58.200 -0.201 0.000 0.999 154 S CB -0.100 63.027 63.200 -0.123 0.000 0.844 154 S HN 0.546 nan 8.310 nan 0.000 0.459 155 D N 0.583 120.754 120.400 -0.381 0.000 3.010 155 D HA 0.362 5.002 4.640 -0.000 0.000 0.347 155 D C -1.396 174.469 176.300 -0.725 0.000 1.340 155 D CA 0.027 53.700 54.000 -0.545 0.000 0.858 155 D CB 0.929 41.611 40.800 -0.197 0.000 1.111 155 D HN -0.007 nan 8.370 nan 0.000 0.482 156 V N 1.231 120.604 119.914 -0.902 0.000 2.540 156 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 156 V C -0.948 174.501 176.094 -1.075 0.000 1.035 156 V CA -0.888 60.882 62.300 -0.884 0.000 0.873 156 V CB 1.323 32.816 31.823 -0.550 0.000 0.992 156 V HN 0.092 nan 8.190 nan 0.000 0.428 157 Y N 4.681 124.492 120.300 -0.814 0.000 2.376 157 Y HA 0.676 5.226 4.550 -0.000 0.000 0.326 157 Y C -0.067 175.329 175.900 -0.840 0.000 0.970 157 Y CA -0.598 56.966 58.100 -0.893 0.000 1.248 157 Y CB 1.287 38.975 38.460 -1.287 0.000 1.117 157 Y HN 0.446 nan 8.280 nan 0.000 0.476 158 I N 3.428 123.803 120.570 -0.325 0.000 2.433 158 I HA 0.400 4.569 4.170 -0.000 0.000 0.292 158 I C 0.172 176.305 176.117 0.026 0.000 1.001 158 I CA -0.834 60.385 61.300 -0.134 0.000 1.119 158 I CB 2.118 40.031 38.000 -0.145 0.000 1.289 158 I HN 0.558 nan 8.210 nan 0.000 0.438 159 T N 0.258 114.913 114.554 0.168 0.000 2.902 159 T HA 0.322 4.672 4.350 -0.000 0.000 0.280 159 T C -0.266 174.566 174.700 0.221 0.000 0.992 159 T CA -0.750 61.476 62.100 0.210 0.000 1.015 159 T CB 1.884 70.923 68.868 0.284 0.000 1.044 159 T HN 0.524 nan 8.240 nan 0.000 0.520 160 D N -0.002 120.517 120.400 0.198 0.000 2.393 160 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 160 D C 0.241 176.695 176.300 0.257 0.000 1.275 160 D CA -0.570 53.552 54.000 0.204 0.000 0.979 160 D CB 0.612 41.520 40.800 0.181 0.000 1.101 160 D HN 0.721 nan 8.370 nan 0.000 0.505 161 K N -0.178 120.388 120.400 0.277 0.000 2.382 161 K HA 0.268 4.588 4.320 -0.000 0.000 0.275 161 K C -0.876 175.892 176.600 0.279 0.000 1.009 161 K CA -0.662 55.830 56.287 0.341 0.000 0.970 161 K CB 0.764 33.517 32.500 0.422 0.000 0.934 161 K HN 0.239 nan 8.250 nan 0.000 0.479 162 C N 3.070 122.506 119.300 0.227 0.000 2.498 162 C HA 0.412 4.871 4.460 -0.000 0.000 0.316 162 C C -0.639 174.421 174.990 0.117 0.000 1.209 162 C CA -0.611 58.511 59.018 0.173 0.000 1.518 162 C CB 1.109 28.945 27.740 0.160 0.000 2.147 162 C HN 0.694 nan 8.230 nan 0.000 0.483 163 V N 7.396 127.376 119.914 0.109 0.000 2.348 163 V HA 0.273 4.393 4.120 -0.000 0.000 0.270 163 V C 0.352 176.481 176.094 0.059 0.000 1.037 163 V CA -0.351 61.991 62.300 0.069 0.000 0.872 163 V CB 0.815 32.685 31.823 0.079 0.000 1.002 163 V HN 0.739 nan 8.190 nan 0.000 0.464 164 L N 4.042 125.296 121.223 0.053 0.000 2.466 164 L HA 0.535 4.875 4.340 -0.000 0.000 0.257 164 L C -0.302 176.615 176.870 0.078 0.000 1.189 164 L CA 0.446 55.329 54.840 0.072 0.000 0.813 164 L CB 1.562 43.677 42.059 0.094 0.000 1.118 164 L HN 0.875 nan 8.230 nan 0.000 0.471 165 D N 2.601 123.052 120.400 0.085 0.000 2.354 165 D HA 0.237 4.877 4.640 -0.000 0.000 0.230 165 D C -1.027 175.327 176.300 0.089 0.000 1.361 165 D CA -0.217 53.836 54.000 0.088 0.000 0.992 165 D CB 0.687 41.520 40.800 0.056 0.000 1.409 165 D HN 0.361 nan 8.370 nan 0.000 0.573 166 M N 3.580 123.258 119.600 0.129 0.000 2.094 166 M HA 0.357 4.837 4.480 -0.000 0.000 0.348 166 M C 1.468 177.819 176.300 0.086 0.000 1.267 166 M CA -0.248 55.107 55.300 0.091 0.000 1.125 166 M CB 1.223 33.868 32.600 0.074 0.000 1.527 166 M HN 0.298 nan 8.290 nan 0.000 0.447 167 R N 0.336 120.869 120.500 0.055 0.000 2.115 167 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 167 R C 2.163 178.486 176.300 0.039 0.000 1.100 167 R CA 1.659 57.786 56.100 0.045 0.000 0.980 167 R CB -0.001 30.318 30.300 0.032 0.000 0.875 167 R HN 0.779 nan 8.270 nan 0.000 0.445 168 S N -0.360 115.359 115.700 0.031 0.000 2.453 168 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 168 S C 1.729 176.345 174.600 0.027 0.000 1.005 168 S CA 0.799 59.012 58.200 0.022 0.000 0.949 168 S CB 0.167 63.374 63.200 0.010 0.000 0.774 168 S HN 0.108 nan 8.310 nan 0.000 0.510 169 M N 0.770 120.396 119.600 0.043 0.000 2.367 169 M HA 0.270 4.750 4.480 -0.000 0.000 0.256 169 M C 0.016 176.379 176.300 0.105 0.000 1.091 169 M CA 0.297 55.631 55.300 0.057 0.000 1.049 169 M CB -0.778 31.840 32.600 0.030 0.000 1.406 169 M HN 0.224 nan 8.290 nan 0.000 0.498 170 D N 1.248 121.711 120.400 0.105 0.000 2.990 170 D HA -0.223 4.417 4.640 -0.000 0.000 0.245 170 D C -1.355 175.036 176.300 0.153 0.000 1.120 170 D CA 0.466 54.524 54.000 0.096 0.000 0.838 170 D CB -1.076 39.760 40.800 0.059 0.000 1.000 170 D HN 0.276 nan 8.370 nan 0.000 0.420 171 F N 1.213 121.158 119.950 -0.008 0.000 2.574 171 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 171 F C -0.689 175.101 175.800 -0.016 0.000 1.130 171 F CA -0.673 57.319 58.000 -0.013 0.000 0.936 171 F CB 1.206 40.198 39.000 -0.014 0.000 1.219 171 F HN -0.175 nan 8.300 nan 0.000 0.445 172 K N 4.122 124.295 120.400 -0.378 0.000 2.378 172 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 172 K C -1.326 175.076 176.600 -0.330 0.000 0.931 172 K CA -0.862 55.303 56.287 -0.204 0.000 0.794 172 K CB 2.218 34.627 32.500 -0.152 0.000 1.181 172 K HN 0.648 nan 8.250 nan 0.000 0.425 173 S N 1.504 117.149 115.700 -0.091 0.000 2.556 173 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 173 S C -0.849 173.660 174.600 -0.153 0.000 1.135 173 S CA -1.114 57.022 58.200 -0.107 0.000 0.858 173 S CB 1.438 64.726 63.200 0.147 0.000 1.114 173 S HN 0.517 nan 8.310 nan 0.000 0.468 174 N N 1.153 119.626 118.700 -0.378 0.000 2.482 174 N HA 0.731 5.471 4.740 -0.000 0.000 0.279 174 N C -0.793 174.484 175.510 -0.388 0.000 1.182 174 N CA -0.477 52.278 53.050 -0.491 0.000 0.969 174 N CB 1.716 39.530 38.487 -1.121 0.000 1.201 174 N HN 0.948 nan 8.380 nan 0.000 0.523 175 S N -1.510 114.141 115.700 -0.082 0.000 2.542 175 S HA 0.717 5.187 4.470 -0.000 0.000 0.276 175 S C -1.542 173.240 174.600 0.304 0.000 1.148 175 S CA -1.069 57.207 58.200 0.126 0.000 0.886 175 S CB 1.473 64.741 63.200 0.114 0.000 1.109 175 S HN 0.764 nan 8.310 nan 0.000 0.458 176 A N 1.720 124.776 122.820 0.395 0.000 2.398 176 A HA 0.800 5.120 4.320 -0.000 0.000 0.301 176 A C -1.048 176.863 177.584 0.545 0.000 1.041 176 A CA -0.808 51.505 52.037 0.460 0.000 0.711 176 A CB 1.617 20.930 19.000 0.521 0.000 1.240 176 A HN 1.160 nan 8.150 nan 0.000 0.420 177 V N 1.372 121.593 119.914 0.512 0.000 2.435 177 V HA 0.770 4.890 4.120 -0.000 0.000 0.290 177 V C 0.388 176.818 176.094 0.561 0.000 1.030 177 V CA -0.040 62.593 62.300 0.555 0.000 0.881 177 V CB 1.421 33.531 31.823 0.478 0.000 0.983 177 V HN 1.353 nan 8.190 nan 0.000 0.445 178 A N 5.216 128.350 122.820 0.525 0.000 2.374 178 A HA 0.931 5.251 4.320 -0.000 0.000 0.305 178 A C -1.230 176.648 177.584 0.491 0.000 1.053 178 A CA -0.587 51.596 52.037 0.244 0.000 0.726 178 A CB 1.165 20.032 19.000 -0.222 0.000 1.229 178 A HN 1.191 nan 8.150 nan 0.000 0.431 179 W N 1.250 122.574 121.300 0.040 0.000 3.047 179 W HA 0.856 5.516 4.660 -0.000 0.000 0.341 179 W C -0.455 175.721 176.519 -0.573 0.000 1.225 179 W CA -0.521 56.768 57.345 -0.094 0.000 1.150 179 W CB 0.993 30.484 29.460 0.052 0.000 1.470 179 W HN 0.896 nan 8.180 nan 0.000 0.578 180 S N -0.486 114.949 115.700 -0.441 0.000 2.757 180 S HA 0.370 4.840 4.470 -0.000 0.000 0.285 180 S C -0.861 173.745 174.600 0.010 0.000 1.196 180 S CA -0.275 57.688 58.200 -0.396 0.000 0.856 180 S CB 0.777 63.428 63.200 -0.916 0.000 1.212 180 S HN 0.748 nan 8.310 nan 0.000 0.516 181 N N 0.473 119.185 118.700 0.020 0.000 2.241 181 N HA 0.223 4.963 4.740 -0.000 0.000 0.238 181 N C -0.585 174.966 175.510 0.069 0.000 1.244 181 N CA -0.529 52.569 53.050 0.081 0.000 0.880 181 N CB 0.102 38.642 38.487 0.088 0.000 1.179 181 N HN 0.530 nan 8.380 nan 0.000 0.513 182 K N -0.864 119.574 120.400 0.063 0.000 2.123 182 K HA 0.516 4.836 4.320 -0.000 0.000 0.248 182 K C -0.107 176.574 176.600 0.135 0.000 0.969 182 K CA -0.696 55.639 56.287 0.079 0.000 0.882 182 K CB 1.565 34.094 32.500 0.049 0.000 1.080 182 K HN -0.167 nan 8.250 nan 0.000 0.441 183 S N 1.241 117.000 115.700 0.098 0.000 2.387 183 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 183 S C 1.245 175.901 174.600 0.092 0.000 1.026 183 S CA 1.672 59.927 58.200 0.092 0.000 0.972 183 S CB -0.440 62.796 63.200 0.060 0.000 0.814 183 S HN 0.872 nan 8.310 nan 0.000 0.477 184 D N 1.161 121.613 120.400 0.085 0.000 2.178 184 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 184 D C 0.649 176.996 176.300 0.077 0.000 0.980 184 D CA 0.285 54.323 54.000 0.063 0.000 0.842 184 D CB -0.615 40.213 40.800 0.047 0.000 0.948 184 D HN 0.420 nan 8.370 nan 0.000 0.472 185 F N 1.366 121.303 119.950 -0.021 0.000 2.557 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.384 185 F C 0.057 175.848 175.800 -0.015 0.000 1.057 185 F CA -0.467 57.511 58.000 -0.037 0.000 1.169 185 F CB 0.194 39.172 39.000 -0.038 0.000 1.070 185 F HN 0.111 nan 8.300 nan 0.000 0.554 186 A N 4.932 127.354 122.820 -0.664 0.000 2.486 186 A HA 0.472 4.792 4.320 -0.000 0.000 0.289 186 A C 0.146 177.329 177.584 -0.668 0.000 1.176 186 A CA -0.566 51.140 52.037 -0.551 0.000 0.757 186 A CB 0.741 19.605 19.000 -0.226 0.000 1.337 186 A HN 0.892 nan 8.150 nan 0.000 0.423 187 c N -0.006 118.371 118.600 -0.372 0.000 2.539 187 c HA 0.291 4.861 4.570 -0.000 0.000 0.268 187 c C 2.643 176.565 174.090 -0.280 0.000 1.395 187 c CA 0.843 57.020 56.329 -0.253 0.000 1.757 187 c CB -1.419 41.059 42.510 -0.055 0.000 1.851 187 c HN 0.861 nan 8.230 nan 0.000 0.545 188 A N 2.332 125.015 122.820 -0.229 0.000 2.016 188 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 188 A C 1.751 179.154 177.584 -0.301 0.000 1.162 188 A CA 1.524 53.421 52.037 -0.232 0.000 0.662 188 A CB -0.287 18.730 19.000 0.030 0.000 0.812 188 A HN 0.710 nan 8.150 nan 0.000 0.450 189 N N -1.046 117.491 118.700 -0.273 0.000 2.197 189 N HA 0.321 5.061 4.740 -0.000 0.000 0.228 189 N C 1.001 176.358 175.510 -0.254 0.000 1.212 189 N CA 0.708 53.624 53.050 -0.224 0.000 0.883 189 N CB 0.025 38.425 38.487 -0.145 0.000 1.107 189 N HN 0.175 nan 8.380 nan 0.000 0.519 190 A N 0.703 123.319 122.820 -0.340 0.000 1.854 190 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 190 A C 0.816 178.087 177.584 -0.521 0.000 1.192 190 A CA 0.782 52.568 52.037 -0.418 0.000 0.611 190 A CB -0.664 18.013 19.000 -0.537 0.000 0.832 190 A HN 0.188 nan 8.150 nan 0.000 0.442 191 F N 0.589 120.346 119.950 -0.321 0.000 2.730 191 F HA 0.209 4.736 4.527 -0.000 0.000 0.295 191 F C 1.613 177.223 175.800 -0.316 0.000 1.143 191 F CA -0.615 57.163 58.000 -0.370 0.000 1.367 191 F CB -0.276 38.331 39.000 -0.656 0.000 0.970 191 F HN 0.170 nan 8.300 nan 0.000 0.514 192 N N 1.013 119.627 118.700 -0.142 0.000 2.061 192 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 192 N C 1.775 177.227 175.510 -0.095 0.000 1.030 192 N CA 1.604 54.584 53.050 -0.117 0.000 0.856 192 N CB -0.332 38.089 38.487 -0.110 0.000 1.023 192 N HN 0.423 nan 8.380 nan 0.000 0.424 193 N N 0.122 118.762 118.700 -0.099 0.000 2.149 193 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 193 N C -0.136 175.331 175.510 -0.071 0.000 1.019 193 N CA 0.568 53.568 53.050 -0.083 0.000 0.857 193 N CB 0.181 38.614 38.487 -0.091 0.000 0.997 193 N HN 0.064 nan 8.380 nan 0.000 0.426 194 S N 0.083 115.738 115.700 -0.074 0.000 2.585 194 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 194 S C 0.172 174.718 174.600 -0.091 0.000 1.339 194 S CA -0.394 57.758 58.200 -0.080 0.000 1.028 194 S CB 1.008 64.149 63.200 -0.097 0.000 0.906 194 S HN 0.151 nan 8.310 nan 0.000 0.528 195 I N 3.390 123.912 120.570 -0.081 0.000 2.294 195 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 195 I C 0.035 176.105 176.117 -0.077 0.000 1.098 195 I CA -0.056 61.203 61.300 -0.068 0.000 1.277 195 I CB -0.303 37.667 38.000 -0.050 0.000 1.434 195 I HN 0.486 nan 8.210 nan 0.000 0.498 196 I N 5.137 125.663 120.570 -0.072 0.000 2.460 196 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 196 I C -2.313 173.812 176.117 0.013 0.000 0.989 196 I CA -2.563 58.712 61.300 -0.042 0.000 1.173 196 I CB 0.682 38.611 38.000 -0.119 0.000 1.338 196 I HN 0.219 nan 8.210 nan 0.000 0.456 197 P HA -0.110 nan 4.420 nan 0.000 0.262 197 P C 0.595 177.908 177.300 0.021 0.000 1.151 197 P CA 0.503 63.628 63.100 0.042 0.000 0.757 197 P CB 0.559 32.304 31.700 0.074 0.000 0.754 198 E N 2.314 122.512 120.200 -0.003 0.000 2.086 198 E HA -0.261 4.089 4.350 -0.000 0.000 0.205 198 E C 0.421 176.985 176.600 -0.060 0.000 1.027 198 E CA 1.903 58.288 56.400 -0.026 0.000 0.830 198 E CB -0.240 29.444 29.700 -0.028 0.000 0.751 198 E HN 0.605 nan 8.360 nan 0.000 0.456 199 D N -0.778 119.582 120.400 -0.066 0.000 2.317 199 D HA 0.185 4.825 4.640 -0.000 0.000 0.234 199 D C -1.507 174.744 176.300 -0.082 0.000 1.112 199 D CA -0.210 53.704 54.000 -0.143 0.000 0.840 199 D CB 1.077 41.808 40.800 -0.115 0.000 1.078 199 D HN -0.088 nan 8.370 nan 0.000 0.486 200 T N 4.368 118.843 114.554 -0.131 0.000 3.187 200 T HA 0.202 4.552 4.350 -0.000 0.000 0.328 200 T C -0.582 174.092 174.700 -0.044 0.000 0.951 200 T CA -0.475 61.659 62.100 0.057 0.000 1.049 200 T CB -0.147 68.884 68.868 0.271 0.000 1.015 200 T HN 0.251 nan 8.240 nan 0.000 0.461 201 F N 4.381 124.336 119.950 0.008 0.000 2.439 201 F HA 0.327 4.854 4.527 -0.000 0.000 0.356 201 F C 0.937 176.711 175.800 -0.044 0.000 1.161 201 F CA -0.559 57.378 58.000 -0.105 0.000 1.151 201 F CB 0.128 39.102 39.000 -0.043 0.000 1.222 201 F HN 0.731 nan 8.300 nan 0.000 0.558 202 F N 1.174 121.232 119.950 0.181 0.000 2.658 202 F HA 0.464 4.991 4.527 -0.000 0.000 0.293 202 F C -1.553 174.311 175.800 0.105 0.000 0.986 202 F CA -0.709 57.337 58.000 0.076 0.000 1.182 202 F CB -2.063 36.947 39.000 0.018 0.000 0.965 202 F HN 0.061 nan 8.300 nan 0.000 0.659 203 P HA -0.173 nan 4.420 nan 0.000 0.286 203 P C 0.612 178.001 177.300 0.148 0.000 1.688 203 P CA 0.583 63.716 63.100 0.055 0.000 1.390 203 P CB 0.077 31.721 31.700 -0.094 0.000 0.829 204 S N 0.000 115.762 115.700 0.104 0.000 2.498 204 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 204 S CA 0.000 58.254 58.200 0.089 0.000 1.107 204 S CB 0.000 63.237 63.200 0.062 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517