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 1qmv_1_D DATA FIRST_RESID 3 DATA SEQUENCE SGNARIGKPA PDFKATAVVD GAFKEVKLSD YKGKYVVLFF YPLDFTFVXP DATA SEQUENCE TEIIAFSNRA EDFRKLGCEV LGVSVDSQFT HLAWINTPRK EGGLGPLNIP DATA SEQUENCE LLADVTRRLS EDYGVLKTDE GIAYRGLFII DGKGVLRQIT VNDLPVGRSV DATA SEQUENCE DEALRLVQAF QYTDEHGEVC PAGWKPGSDT IKPNVDDSKE YFSKHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.574 174.600 -0.043 0.000 1.055 3 S CA 0.000 58.229 58.200 0.048 0.000 1.107 3 S CB 0.000 63.317 63.200 0.196 0.000 0.593 4 G N 5.377 114.149 108.800 -0.048 0.000 2.574 4 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.301 4 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.301 4 G C 0.451 175.282 174.900 -0.116 0.000 1.166 4 G CA 0.630 45.678 45.100 -0.086 0.000 0.971 4 G HN 0.742 nan 8.290 nan 0.000 0.542 5 N N 2.333 120.922 118.700 -0.184 0.000 2.336 5 N HA 0.425 5.165 4.740 -0.000 0.000 0.189 5 N C 0.742 176.100 175.510 -0.254 0.000 1.113 5 N CA 0.915 53.850 53.050 -0.191 0.000 0.858 5 N CB 0.394 38.766 38.487 -0.191 0.000 0.970 5 N HN 0.939 nan 8.380 nan 0.000 0.471 6 A N 1.272 123.904 122.820 -0.313 0.000 2.302 6 A HA 0.457 4.777 4.320 -0.000 0.000 0.295 6 A C 0.131 177.648 177.584 -0.111 0.000 1.235 6 A CA -0.327 51.519 52.037 -0.317 0.000 0.876 6 A CB 0.345 19.066 19.000 -0.464 0.000 1.133 6 A HN 0.074 nan 8.150 nan 0.000 0.533 7 R N 3.113 123.564 120.500 -0.081 0.000 2.513 7 R HA 0.373 4.713 4.340 -0.000 0.000 0.301 7 R C -0.655 175.643 176.300 -0.004 0.000 0.968 7 R CA -0.910 55.174 56.100 -0.026 0.000 0.872 7 R CB 1.596 31.875 30.300 -0.035 0.000 1.177 7 R HN 0.614 nan 8.270 nan 0.000 0.444 8 I N 2.016 122.601 120.570 0.025 0.000 2.775 8 I HA -0.093 4.077 4.170 -0.000 0.000 0.290 8 I C 1.551 177.673 176.117 0.007 0.000 1.203 8 I CA 1.487 62.802 61.300 0.026 0.000 1.433 8 I CB 0.233 38.260 38.000 0.045 0.000 1.354 8 I HN 1.069 nan 8.210 nan 0.000 0.579 9 G N 5.135 113.932 108.800 -0.005 0.000 2.179 9 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 9 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 9 G C 0.320 175.210 174.900 -0.016 0.000 0.977 9 G CA -0.051 45.045 45.100 -0.006 0.000 0.641 9 G HN 0.509 nan 8.290 nan 0.000 0.533 10 K N 0.257 120.642 120.400 -0.025 0.000 2.281 10 K HA 0.563 4.883 4.320 -0.000 0.000 0.242 10 K C -2.729 173.845 176.600 -0.043 0.000 0.971 10 K CA -2.455 53.811 56.287 -0.034 0.000 0.834 10 K CB 1.343 33.820 32.500 -0.039 0.000 1.181 10 K HN -0.087 nan 8.250 nan 0.000 0.435 11 P HA -0.078 nan 4.420 nan 0.000 0.258 11 P C -0.731 176.535 177.300 -0.057 0.000 1.172 11 P CA 0.343 63.414 63.100 -0.048 0.000 0.762 11 P CB 0.223 31.895 31.700 -0.047 0.000 0.764 12 A N 6.425 129.225 122.820 -0.034 0.000 2.498 12 A HA 0.296 4.616 4.320 -0.000 0.000 0.239 12 A C -1.924 175.633 177.584 -0.044 0.000 1.068 12 A CA -0.993 51.031 52.037 -0.021 0.000 0.766 12 A CB -1.130 17.945 19.000 0.124 0.000 1.003 12 A HN 0.404 nan 8.150 nan 0.000 0.497 13 P HA 0.068 nan 4.420 nan 0.000 0.264 13 P C -0.412 176.943 177.300 0.092 0.000 1.193 13 P CA 0.034 63.051 63.100 -0.138 0.000 0.763 13 P CB 0.385 31.842 31.700 -0.405 0.000 0.810 14 D N 2.347 122.765 120.400 0.030 0.000 2.400 14 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 14 D C -0.581 175.799 176.300 0.134 0.000 1.157 14 D CA 0.321 54.315 54.000 -0.010 0.000 0.889 14 D CB 0.083 40.850 40.800 -0.055 0.000 1.199 14 D HN 0.212 nan 8.370 nan 0.000 0.436 15 F N -0.337 119.661 119.950 0.080 0.000 2.626 15 F HA 0.652 5.179 4.527 -0.000 0.000 0.311 15 F C -0.853 174.969 175.800 0.037 0.000 1.088 15 F CA -1.224 56.817 58.000 0.069 0.000 0.949 15 F CB 1.454 40.496 39.000 0.072 0.000 1.322 15 F HN 0.167 nan 8.300 nan 0.000 0.461 16 K N 1.670 122.231 120.400 0.269 0.000 2.565 16 K HA 0.825 5.145 4.320 -0.000 0.000 0.251 16 K C -2.021 174.666 176.600 0.145 0.000 0.956 16 K CA -0.607 55.779 56.287 0.165 0.000 0.809 16 K CB 2.067 34.603 32.500 0.060 0.000 1.267 16 K HN 1.311 nan 8.250 nan 0.000 0.438 17 A N 1.964 124.859 122.820 0.124 0.000 2.606 17 A HA 0.570 4.890 4.320 -0.000 0.000 0.293 17 A C -1.103 176.493 177.584 0.021 0.000 1.082 17 A CA -0.730 51.337 52.037 0.049 0.000 0.685 17 A CB 1.676 20.684 19.000 0.013 0.000 1.284 17 A HN 0.527 nan 8.150 nan 0.000 0.408 18 T N 1.374 115.910 114.554 -0.030 0.000 2.884 18 T HA 0.589 4.939 4.350 -0.000 0.000 0.298 18 T C 0.318 174.990 174.700 -0.048 0.000 0.998 18 T CA 0.745 62.809 62.100 -0.060 0.000 1.124 18 T CB 1.026 69.798 68.868 -0.160 0.000 0.931 18 T HN 1.445 nan 8.240 nan 0.000 0.531 19 A N 2.494 125.316 122.820 0.004 0.000 2.430 19 A HA 0.766 5.086 4.320 -0.000 0.000 0.300 19 A C -0.667 176.994 177.584 0.127 0.000 1.124 19 A CA -0.755 51.312 52.037 0.049 0.000 0.766 19 A CB 1.349 20.375 19.000 0.044 0.000 1.328 19 A HN 0.634 nan 8.150 nan 0.000 0.424 20 V N 1.076 121.086 119.914 0.160 0.000 2.406 20 V HA 0.472 4.591 4.120 -0.000 0.000 0.272 20 V C -0.496 175.650 176.094 0.088 0.000 1.043 20 V CA -0.243 62.174 62.300 0.194 0.000 0.915 20 V CB 0.975 32.920 31.823 0.204 0.000 0.988 20 V HN 0.574 nan 8.190 nan 0.000 0.466 21 V N 4.052 124.009 119.914 0.072 0.000 2.482 21 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 21 V C -0.212 175.892 176.094 0.016 0.000 1.026 21 V CA -0.690 61.633 62.300 0.038 0.000 0.856 21 V CB 1.533 33.385 31.823 0.048 0.000 1.001 21 V HN 0.960 nan 8.190 nan 0.000 0.424 22 D N 4.422 124.825 120.400 0.005 0.000 2.704 22 D HA -0.202 4.438 4.640 -0.000 0.000 0.232 22 D C 1.374 177.661 176.300 -0.022 0.000 1.183 22 D CA 1.737 55.733 54.000 -0.007 0.000 0.647 22 D CB -0.905 39.894 40.800 -0.003 0.000 1.013 22 D HN 1.445 nan 8.370 nan 0.000 0.415 23 G N -1.659 107.127 108.800 -0.023 0.000 2.189 23 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.267 23 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.267 23 G C 0.412 175.237 174.900 -0.125 0.000 0.975 23 G CA 0.864 45.933 45.100 -0.051 0.000 0.644 23 G HN 1.219 nan 8.290 nan 0.000 0.537 24 A N -0.800 121.952 122.820 -0.114 0.000 2.387 24 A HA 0.881 5.200 4.320 -0.000 0.000 0.303 24 A C -0.637 176.891 177.584 -0.093 0.000 1.145 24 A CA -0.827 51.081 52.037 -0.215 0.000 0.801 24 A CB 0.975 19.902 19.000 -0.121 0.000 1.342 24 A HN 0.578 nan 8.150 nan 0.000 0.440 25 F N 0.946 120.867 119.950 -0.047 0.000 2.411 25 F HA 0.626 5.153 4.527 -0.000 0.000 0.350 25 F C 0.573 176.352 175.800 -0.035 0.000 1.114 25 F CA -0.421 57.540 58.000 -0.065 0.000 1.135 25 F CB 1.161 40.094 39.000 -0.113 0.000 1.120 25 F HN 0.563 nan 8.300 nan 0.000 0.495 26 K N 1.622 122.125 120.400 0.173 0.000 2.469 26 K HA 0.412 4.731 4.320 -0.000 0.000 0.254 26 K C -1.197 175.443 176.600 0.067 0.000 0.939 26 K CA -0.811 55.532 56.287 0.094 0.000 0.812 26 K CB 2.102 34.644 32.500 0.069 0.000 1.301 26 K HN 0.517 nan 8.250 nan 0.000 0.433 27 E N 1.318 121.546 120.200 0.047 0.000 2.313 27 E HA 0.264 4.614 4.350 -0.000 0.000 0.276 27 E C -1.411 175.219 176.600 0.051 0.000 1.031 27 E CA -0.324 56.099 56.400 0.038 0.000 0.857 27 E CB 1.354 31.068 29.700 0.023 0.000 1.040 27 E HN 0.254 nan 8.360 nan 0.000 0.408 28 V N 5.261 125.224 119.914 0.082 0.000 2.540 28 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 28 V C -0.605 175.592 176.094 0.172 0.000 1.035 28 V CA -0.738 61.648 62.300 0.143 0.000 0.873 28 V CB 1.605 33.552 31.823 0.208 0.000 0.992 28 V HN 0.701 nan 8.190 nan 0.000 0.428 29 K N 3.658 124.121 120.400 0.106 0.000 2.477 29 K HA 0.544 4.864 4.320 -0.000 0.000 0.255 29 K C 0.284 176.793 176.600 -0.152 0.000 0.952 29 K CA -0.876 55.399 56.287 -0.020 0.000 0.826 29 K CB 2.428 34.886 32.500 -0.068 0.000 1.331 29 K HN 0.321 nan 8.250 nan 0.000 0.437 30 L N 2.200 123.045 121.223 -0.630 0.000 2.081 30 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 30 L C 2.197 178.961 176.870 -0.177 0.000 1.080 30 L CA 2.694 57.166 54.840 -0.613 0.000 0.754 30 L CB -0.720 40.760 42.059 -0.965 0.000 0.893 30 L HN 0.942 nan 8.230 nan 0.000 0.433 31 S N -1.912 113.674 115.700 -0.189 0.000 2.469 31 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 31 S C 1.543 176.047 174.600 -0.160 0.000 0.998 31 S CA 0.968 59.088 58.200 -0.134 0.000 0.957 31 S CB -0.735 62.395 63.200 -0.117 0.000 0.764 31 S HN 0.534 nan 8.310 nan 0.000 0.514 32 D N 0.647 120.886 120.400 -0.268 0.000 2.310 32 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 32 D C 0.410 176.350 176.300 -0.600 0.000 0.965 32 D CA 0.902 54.623 54.000 -0.465 0.000 0.879 32 D CB -0.270 40.095 40.800 -0.725 0.000 0.921 32 D HN 0.637 nan 8.370 nan 0.000 0.510 33 Y N 0.483 120.758 120.300 -0.041 0.000 2.524 33 Y HA 0.224 4.774 4.550 -0.000 0.000 0.266 33 Y C 0.583 176.474 175.900 -0.015 0.000 1.180 33 Y CA -0.501 57.594 58.100 -0.009 0.000 1.244 33 Y CB -0.045 38.422 38.460 0.012 0.000 1.125 33 Y HN -0.344 nan 8.280 nan 0.000 0.524 34 K N 0.357 120.773 120.400 0.027 0.000 2.484 34 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 34 K C 1.239 177.859 176.600 0.034 0.000 1.013 34 K CA 1.336 57.632 56.287 0.015 0.000 1.029 34 K CB 0.019 32.507 32.500 -0.020 0.000 0.902 34 K HN 0.520 nan 8.250 nan 0.000 0.481 35 G N 2.317 111.141 108.800 0.040 0.000 2.199 35 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 35 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 35 G C -0.278 174.687 174.900 0.108 0.000 0.982 35 G CA 0.237 45.373 45.100 0.059 0.000 0.632 35 G HN 0.516 nan 8.290 nan 0.000 0.529 36 K N -0.789 119.693 120.400 0.136 0.000 2.340 36 K HA 0.644 4.964 4.320 -0.000 0.000 0.244 36 K C -0.732 175.993 176.600 0.209 0.000 0.973 36 K CA -1.064 55.348 56.287 0.209 0.000 0.828 36 K CB 1.528 34.172 32.500 0.240 0.000 1.226 36 K HN 0.031 nan 8.250 nan 0.000 0.437 37 Y N 0.495 120.866 120.300 0.118 0.000 2.326 37 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 37 Y C 0.057 176.004 175.900 0.078 0.000 1.240 37 Y CA -0.174 57.991 58.100 0.107 0.000 1.365 37 Y CB 1.067 39.609 38.460 0.137 0.000 1.289 37 Y HN 0.115 nan 8.280 nan 0.000 0.548 38 V N 3.518 123.509 119.914 0.127 0.000 2.577 38 V HA 0.334 4.454 4.120 -0.000 0.000 0.303 38 V C -1.010 175.112 176.094 0.046 0.000 1.042 38 V CA -1.039 61.266 62.300 0.009 0.000 0.872 38 V CB 1.827 33.603 31.823 -0.078 0.000 0.998 38 V HN 0.420 nan 8.190 nan 0.000 0.423 39 V N 6.055 125.952 119.914 -0.029 0.000 2.333 39 V HA 0.402 4.522 4.120 -0.000 0.000 0.274 39 V C -0.317 175.692 176.094 -0.143 0.000 1.028 39 V CA -0.413 61.854 62.300 -0.055 0.000 0.851 39 V CB 1.390 33.117 31.823 -0.160 0.000 1.000 39 V HN 0.643 nan 8.190 nan 0.000 0.456 40 L N 8.170 129.341 121.223 -0.086 0.000 2.265 40 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 40 L C -0.680 176.124 176.870 -0.111 0.000 1.033 40 L CA -0.125 54.568 54.840 -0.244 0.000 0.814 40 L CB 0.818 42.684 42.059 -0.322 0.000 1.203 40 L HN 0.563 nan 8.230 nan 0.000 0.423 41 F N 3.623 123.346 119.950 -0.380 0.000 2.477 41 F HA 0.680 5.207 4.527 -0.000 0.000 0.335 41 F C -1.220 174.479 175.800 -0.168 0.000 1.130 41 F CA -1.325 56.544 58.000 -0.218 0.000 0.948 41 F CB 0.374 39.164 39.000 -0.350 0.000 1.154 41 F HN 0.201 nan 8.300 nan 0.000 0.439 42 F N 4.076 124.038 119.950 0.019 0.000 2.371 42 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 42 F C -0.105 175.801 175.800 0.177 0.000 1.107 42 F CA -0.551 57.428 58.000 -0.036 0.000 1.137 42 F CB 1.030 40.044 39.000 0.023 0.000 1.214 42 F HN 0.640 nan 8.300 nan 0.000 0.536 43 Y N 0.699 121.114 120.300 0.192 0.000 2.597 43 Y HA 0.530 5.080 4.550 -0.000 0.000 0.340 43 Y C -2.607 173.381 175.900 0.147 0.000 1.097 43 Y CA -2.709 55.514 58.100 0.204 0.000 1.037 43 Y CB 0.732 39.331 38.460 0.232 0.000 1.305 43 Y HN 0.219 nan 8.280 nan 0.000 0.463 44 P HA -0.008 nan 4.420 nan 0.000 0.210 44 P C -0.444 176.861 177.300 0.009 0.000 1.191 44 P CA 1.320 64.454 63.100 0.056 0.000 0.917 44 P CB 1.105 32.850 31.700 0.075 0.000 0.778 45 L N -1.101 120.201 121.223 0.130 0.000 2.482 45 L HA 0.363 4.703 4.340 -0.000 0.000 0.263 45 L C -0.614 176.267 176.870 0.018 0.000 0.957 45 L CA -1.094 53.769 54.840 0.039 0.000 0.836 45 L CB 2.239 44.278 42.059 -0.033 0.000 1.324 45 L HN -0.233 nan 8.230 nan 0.000 0.406 46 D N 1.356 121.697 120.400 -0.098 0.000 2.382 46 D HA 0.264 4.904 4.640 -0.000 0.000 0.240 46 D C 0.119 175.838 176.300 -0.970 0.000 1.146 46 D CA 0.567 54.103 54.000 -0.774 0.000 0.897 46 D CB 0.337 40.895 40.800 -0.403 0.000 1.197 46 D HN 0.368 nan 8.370 nan 0.000 0.432 47 F N -1.819 116.900 119.950 -2.053 0.000 3.043 47 F HA -0.270 4.257 4.527 -0.000 0.000 0.290 47 F C 1.055 176.431 175.800 -0.707 0.000 0.844 47 F CA 0.864 58.196 58.000 -1.113 0.000 1.184 47 F CB -2.216 36.375 39.000 -0.682 0.000 1.246 47 F HN 0.374 nan 8.300 nan 0.000 0.536 48 T N -4.219 109.961 114.554 -0.622 0.000 2.644 48 T HA 0.758 5.108 4.350 -0.000 0.000 0.253 48 T C 0.781 174.950 174.700 -0.885 0.000 0.910 48 T CA 0.014 61.490 62.100 -1.040 0.000 1.066 48 T CB 0.899 69.394 68.868 -0.622 0.000 1.484 48 T HN -0.150 nan 8.240 nan 0.000 0.560 49 F N -0.049 119.992 119.950 0.151 0.000 2.482 49 F HA 0.442 4.969 4.527 -0.000 0.000 0.278 49 F C 1.454 177.330 175.800 0.126 0.000 0.969 49 F CA -0.450 57.632 58.000 0.136 0.000 1.223 49 F CB -0.821 38.238 39.000 0.098 0.000 1.140 49 F HN 0.207 nan 8.300 nan 0.000 0.672 53 T N -0.575 113.954 114.554 -0.040 0.000 2.788 53 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 53 T C 1.606 176.257 174.700 -0.081 0.000 1.044 53 T CA 1.861 63.931 62.100 -0.051 0.000 1.139 53 T CB -0.211 68.653 68.868 -0.008 0.000 0.867 53 T HN 0.319 nan 8.240 nan 0.000 0.454 54 E N 0.671 120.837 120.200 -0.056 0.000 2.072 54 E HA 0.069 4.418 4.350 -0.000 0.000 0.190 54 E C 2.226 178.791 176.600 -0.058 0.000 0.982 54 E CA 1.016 57.375 56.400 -0.067 0.000 0.803 54 E CB -0.238 29.475 29.700 0.021 0.000 0.755 54 E HN 0.547 nan 8.360 nan 0.000 0.453 55 I N 1.008 121.540 120.570 -0.064 0.000 2.226 55 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 55 I C 2.306 178.390 176.117 -0.055 0.000 1.100 55 I CA 1.059 62.354 61.300 -0.008 0.000 1.374 55 I CB -0.149 37.702 38.000 -0.247 0.000 1.057 55 I HN 0.080 nan 8.210 nan 0.000 0.413 56 I N 0.605 121.089 120.570 -0.144 0.000 2.202 56 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 56 I C 2.776 178.831 176.117 -0.104 0.000 1.091 56 I CA 1.369 62.589 61.300 -0.133 0.000 1.368 56 I CB -0.461 37.448 38.000 -0.152 0.000 1.058 56 I HN 0.173 nan 8.210 nan 0.000 0.410 57 A N 0.579 123.314 122.820 -0.142 0.000 1.902 57 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 57 A C 2.106 179.545 177.584 -0.243 0.000 1.181 57 A CA 1.614 53.525 52.037 -0.210 0.000 0.623 57 A CB -0.961 17.865 19.000 -0.290 0.000 0.818 57 A HN 0.321 nan 8.150 nan 0.000 0.443 58 F N -0.062 119.770 119.950 -0.196 0.000 2.113 58 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 58 F C 3.005 178.750 175.800 -0.090 0.000 1.103 58 F CA 1.558 59.435 58.000 -0.205 0.000 1.248 58 F CB -0.609 38.135 39.000 -0.427 0.000 0.999 58 F HN 0.253 nan 8.300 nan 0.000 0.475 59 S N 0.214 115.976 115.700 0.103 0.000 2.359 59 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 59 S C 2.041 176.664 174.600 0.038 0.000 1.035 59 S CA 1.770 60.003 58.200 0.055 0.000 1.018 59 S CB -0.432 62.765 63.200 -0.006 0.000 0.876 59 S HN 0.330 nan 8.310 nan 0.000 0.448 60 N N 1.063 119.765 118.700 0.004 0.000 2.272 60 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 60 N C 1.379 176.908 175.510 0.032 0.000 1.014 60 N CA 0.906 53.955 53.050 -0.001 0.000 0.870 60 N CB -0.249 38.218 38.487 -0.034 0.000 0.975 60 N HN 0.468 nan 8.380 nan 0.000 0.433 61 R N -0.172 120.373 120.500 0.074 0.000 2.468 61 R HA 0.336 4.676 4.340 -0.000 0.000 0.280 61 R C 1.374 177.850 176.300 0.294 0.000 0.963 61 R CA -0.002 56.185 56.100 0.146 0.000 1.083 61 R CB 0.360 30.746 30.300 0.144 0.000 1.200 61 R HN 0.093 nan 8.270 nan 0.000 0.541 62 A N 1.478 124.430 122.820 0.221 0.000 1.940 62 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 62 A C 1.733 179.468 177.584 0.251 0.000 1.176 62 A CA 1.306 53.489 52.037 0.243 0.000 0.631 62 A CB -0.052 19.025 19.000 0.129 0.000 0.814 62 A HN 0.134 nan 8.150 nan 0.000 0.446 63 E N 0.383 120.680 120.200 0.162 0.000 2.268 63 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 63 E C 1.238 177.909 176.600 0.117 0.000 0.995 63 E CA 1.003 57.478 56.400 0.125 0.000 0.836 63 E CB -0.383 29.363 29.700 0.075 0.000 0.763 63 E HN 0.582 nan 8.360 nan 0.000 0.491 64 D N -0.025 120.441 120.400 0.109 0.000 2.117 64 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 64 D C 1.762 178.048 176.300 -0.024 0.000 0.987 64 D CA 0.763 54.763 54.000 -0.001 0.000 0.829 64 D CB -0.340 40.404 40.800 -0.094 0.000 0.961 64 D HN 0.194 nan 8.370 nan 0.000 0.460 65 F N 0.930 120.921 119.950 0.069 0.000 2.128 65 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 65 F C 2.544 178.394 175.800 0.082 0.000 1.100 65 F CA 0.808 58.860 58.000 0.086 0.000 1.260 65 F CB -0.212 38.857 39.000 0.115 0.000 1.009 65 F HN -0.197 nan 8.300 nan 0.000 0.476 66 R N 0.200 120.858 120.500 0.264 0.000 2.148 66 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 66 R C 2.087 178.464 176.300 0.129 0.000 1.103 66 R CA 1.002 57.210 56.100 0.181 0.000 0.983 66 R CB -0.296 30.093 30.300 0.148 0.000 0.874 66 R HN 0.219 nan 8.270 nan 0.000 0.451 67 K N 0.741 121.201 120.400 0.100 0.000 2.209 67 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 67 K C 1.487 178.125 176.600 0.064 0.000 1.048 67 K CA 0.937 57.264 56.287 0.065 0.000 0.940 67 K CB 0.108 32.631 32.500 0.039 0.000 0.729 67 K HN 0.170 nan 8.250 nan 0.000 0.451 68 L N -0.567 120.699 121.223 0.071 0.000 2.591 68 L HA 0.143 4.482 4.340 -0.000 0.000 0.228 68 L C 0.872 177.800 176.870 0.097 0.000 1.133 68 L CA 0.331 55.209 54.840 0.064 0.000 0.880 68 L CB 0.118 42.199 42.059 0.038 0.000 1.033 68 L HN 0.372 nan 8.230 nan 0.000 0.450 69 G N 0.301 109.178 108.800 0.128 0.000 2.182 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 69 G C -0.141 174.891 174.900 0.219 0.000 1.042 69 G CA 0.098 45.293 45.100 0.157 0.000 0.775 69 G HN 0.377 nan 8.290 nan 0.000 0.501 70 C N 0.588 120.031 119.300 0.237 0.000 2.408 70 C HA 0.786 5.245 4.460 -0.000 0.000 0.321 70 C C -0.077 175.052 174.990 0.231 0.000 1.245 70 C CA -0.944 58.248 59.018 0.291 0.000 1.523 70 C CB 1.356 29.322 27.740 0.377 0.000 2.178 70 C HN 0.438 nan 8.230 nan 0.000 0.488 71 E N 3.327 123.608 120.200 0.135 0.000 2.204 71 E HA 0.511 4.861 4.350 -0.000 0.000 0.276 71 E C -0.871 175.666 176.600 -0.106 0.000 0.974 71 E CA -0.323 56.094 56.400 0.029 0.000 0.815 71 E CB 2.076 31.763 29.700 -0.023 0.000 1.119 71 E HN 0.560 nan 8.360 nan 0.000 0.393 72 V N 3.832 123.664 119.914 -0.136 0.000 2.417 72 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 72 V C -0.090 175.886 176.094 -0.197 0.000 1.024 72 V CA -0.640 61.520 62.300 -0.234 0.000 0.861 72 V CB 1.153 32.795 31.823 -0.302 0.000 0.985 72 V HN 0.423 nan 8.190 nan 0.000 0.436 73 L N 4.258 125.316 121.223 -0.276 0.000 2.381 73 L HA 0.781 5.121 4.340 -0.000 0.000 0.274 73 L C 0.486 176.948 176.870 -0.680 0.000 0.988 73 L CA -0.426 54.190 54.840 -0.374 0.000 0.824 73 L CB 2.069 43.874 42.059 -0.423 0.000 1.263 73 L HN 0.748 nan 8.230 nan 0.000 0.410 74 G N 1.468 109.777 108.800 -0.818 0.000 2.410 74 G HA2 0.631 4.590 3.960 -0.000 0.000 0.330 74 G HA3 0.631 4.590 3.960 -0.000 0.000 0.330 74 G C -1.453 172.969 174.900 -0.797 0.000 1.142 74 G CA -0.541 43.691 45.100 -1.448 0.000 0.902 74 G HN 0.384 nan 8.290 nan 0.000 0.491 75 V N 0.559 120.013 119.914 -0.768 0.000 2.891 75 V HA 0.845 4.965 4.120 -0.000 0.000 0.304 75 V C -0.486 175.195 176.094 -0.689 0.000 1.171 75 V CA 0.104 62.015 62.300 -0.647 0.000 0.943 75 V CB 1.957 33.230 31.823 -0.917 0.000 1.037 75 V HN 1.556 nan 8.190 nan 0.000 0.427 76 S N 3.837 119.236 115.700 -0.502 0.000 2.685 76 S HA 0.543 5.013 4.470 -0.000 0.000 0.282 76 S C 0.574 175.052 174.600 -0.204 0.000 1.159 76 S CA -0.013 57.851 58.200 -0.559 0.000 0.833 76 S CB 1.265 63.887 63.200 -0.962 0.000 1.151 76 S HN 2.021 nan 8.310 nan 0.000 0.485 77 V N -1.541 118.283 119.914 -0.150 0.000 3.510 77 V HA 0.184 4.304 4.120 -0.000 0.000 0.270 77 V C 0.258 176.283 176.094 -0.116 0.000 1.201 77 V CA 0.420 62.663 62.300 -0.095 0.000 1.166 77 V CB -1.402 30.381 31.823 -0.066 0.000 0.825 77 V HN 0.734 nan 8.190 nan 0.000 0.484 78 D N 2.334 122.651 120.400 -0.138 0.000 2.368 78 D HA 0.210 4.850 4.640 -0.000 0.000 0.240 78 D C 0.713 176.779 176.300 -0.391 0.000 1.169 78 D CA 0.882 54.763 54.000 -0.198 0.000 0.906 78 D CB 1.536 42.256 40.800 -0.134 0.000 1.187 78 D HN 0.604 nan 8.370 nan 0.000 0.435 79 S N 0.414 115.942 115.700 -0.286 0.000 2.624 79 S HA -0.036 4.433 4.470 -0.000 0.000 0.263 79 S C 1.258 175.592 174.600 -0.443 0.000 1.287 79 S CA -0.545 57.500 58.200 -0.259 0.000 0.990 79 S CB 1.350 64.546 63.200 -0.005 0.000 0.950 79 S HN 0.495 nan 8.310 nan 0.000 0.561 80 Q N 0.481 120.022 119.800 -0.432 0.000 2.224 80 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 80 Q C 1.489 177.320 176.000 -0.283 0.000 0.970 80 Q CA 1.429 56.946 55.803 -0.475 0.000 0.865 80 Q CB -0.806 27.341 28.738 -0.986 0.000 0.922 80 Q HN 0.777 nan 8.270 nan 0.000 0.445 81 F N 2.095 122.010 119.950 -0.058 0.000 2.206 81 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 81 F C 2.475 178.376 175.800 0.168 0.000 1.090 81 F CA 1.524 59.614 58.000 0.150 0.000 1.323 81 F CB -0.642 38.409 39.000 0.086 0.000 1.028 81 F HN 0.019 nan 8.300 nan 0.000 0.492 82 T N -1.546 113.159 114.554 0.252 0.000 2.777 82 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 82 T C 1.731 176.657 174.700 0.376 0.000 1.040 82 T CA 1.413 63.679 62.100 0.277 0.000 1.141 82 T CB -0.318 68.639 68.868 0.148 0.000 0.868 82 T HN 0.214 nan 8.240 nan 0.000 0.444 83 H N 0.696 119.907 119.070 0.234 0.000 2.353 83 H HA 0.036 4.592 4.556 -0.000 0.000 0.300 83 H C 2.175 177.648 175.328 0.242 0.000 1.090 83 H CA 0.892 57.086 56.048 0.242 0.000 1.327 83 H CB -0.793 29.065 29.762 0.159 0.000 1.383 83 H HN 0.189 nan 8.280 nan 0.000 0.508 84 L N 0.791 122.241 121.223 0.378 0.000 2.141 84 L HA 0.008 4.347 4.340 -0.000 0.000 0.209 84 L C 2.386 179.424 176.870 0.281 0.000 1.094 84 L CA 1.624 56.636 54.840 0.287 0.000 0.763 84 L CB -0.805 41.425 42.059 0.285 0.000 0.908 84 L HN 0.181 nan 8.230 nan 0.000 0.437 85 A N -1.387 121.649 122.820 0.360 0.000 1.933 85 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 85 A C 2.100 179.977 177.584 0.488 0.000 1.175 85 A CA 1.596 53.876 52.037 0.404 0.000 0.628 85 A CB -1.261 18.008 19.000 0.448 0.000 0.814 85 A HN 0.702 nan 8.150 nan 0.000 0.444 86 W N 0.379 121.760 121.300 0.135 0.000 2.418 86 W HA 0.016 4.676 4.660 -0.000 0.000 0.292 86 W C 1.794 178.251 176.519 -0.103 0.000 1.213 86 W CA 0.759 57.957 57.345 -0.245 0.000 1.283 86 W CB -0.448 28.646 29.460 -0.611 0.000 1.119 86 W HN 0.306 nan 8.180 nan 0.000 0.542 87 I N 0.903 121.525 120.570 0.087 0.000 2.394 87 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 87 I C 1.466 177.587 176.117 0.006 0.000 1.136 87 I CA 1.121 62.398 61.300 -0.039 0.000 1.425 87 I CB -0.506 37.496 38.000 0.003 0.000 1.079 87 I HN -0.145 nan 8.210 nan 0.000 0.425 88 N N 0.365 119.122 118.700 0.095 0.000 2.449 88 N HA 0.015 4.755 4.740 -0.000 0.000 0.191 88 N C -0.092 175.489 175.510 0.118 0.000 1.161 88 N CA 0.445 53.554 53.050 0.098 0.000 0.863 88 N CB 0.056 38.616 38.487 0.122 0.000 0.980 88 N HN 0.184 nan 8.380 nan 0.000 0.458 89 T N 2.487 117.122 114.554 0.134 0.000 2.771 89 T HA 0.337 4.687 4.350 -0.000 0.000 0.281 89 T C -2.552 172.186 174.700 0.063 0.000 0.982 89 T CA -1.492 60.706 62.100 0.163 0.000 0.978 89 T CB 2.222 71.289 68.868 0.332 0.000 0.930 89 T HN -0.058 nan 8.240 nan 0.000 0.447 90 P HA 0.190 nan 4.420 nan 0.000 0.269 90 P C 0.796 178.094 177.300 -0.004 0.000 1.209 90 P CA -0.311 62.799 63.100 0.017 0.000 0.776 90 P CB 0.768 32.487 31.700 0.031 0.000 0.876 91 R N 2.133 122.606 120.500 -0.045 0.000 2.105 91 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 91 R C 1.710 178.005 176.300 -0.008 0.000 1.135 91 R CA 1.577 57.640 56.100 -0.062 0.000 0.967 91 R CB -0.392 29.860 30.300 -0.079 0.000 0.861 91 R HN 0.527 nan 8.270 nan 0.000 0.442 92 K N 0.410 120.816 120.400 0.009 0.000 2.360 92 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 92 K C 0.979 177.613 176.600 0.057 0.000 1.046 92 K CA 0.794 57.099 56.287 0.029 0.000 0.945 92 K CB 0.178 32.694 32.500 0.026 0.000 0.750 92 K HN 0.116 nan 8.250 nan 0.000 0.464 93 E N -0.542 119.704 120.200 0.076 0.000 2.465 93 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 93 E C 0.767 177.467 176.600 0.166 0.000 1.028 93 E CA 0.178 56.647 56.400 0.116 0.000 0.899 93 E CB 0.955 30.731 29.700 0.126 0.000 1.032 93 E HN 0.418 nan 8.360 nan 0.000 0.468 94 G N 0.561 109.447 108.800 0.143 0.000 2.144 94 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 94 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 94 G C 0.628 175.670 174.900 0.236 0.000 0.988 94 G CA -0.084 45.136 45.100 0.200 0.000 0.659 94 G HN 0.517 nan 8.290 nan 0.000 0.522 95 G N -1.135 107.714 108.800 0.082 0.000 2.537 95 G HA2 0.633 4.592 3.960 -0.000 0.000 0.297 95 G HA3 0.633 4.592 3.960 -0.000 0.000 0.297 95 G C 1.080 175.655 174.900 -0.540 0.000 1.310 95 G CA -0.385 44.620 45.100 -0.159 0.000 1.027 95 G HN 0.452 nan 8.290 nan 0.000 0.505 96 L N 0.195 120.945 121.223 -0.789 0.000 2.463 96 L HA 0.263 4.603 4.340 -0.000 0.000 0.219 96 L C 1.767 178.439 176.870 -0.329 0.000 1.088 96 L CA 0.623 55.062 54.840 -0.668 0.000 0.849 96 L CB -0.847 40.721 42.059 -0.818 0.000 1.012 96 L HN 0.931 nan 8.230 nan 0.000 0.468 97 G N 0.806 109.474 108.800 -0.219 0.000 2.740 97 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.250 97 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.250 97 G C -2.561 172.273 174.900 -0.110 0.000 1.358 97 G CA -0.939 44.090 45.100 -0.118 0.000 0.897 97 G HN 0.075 nan 8.290 nan 0.000 0.567 98 P HA 0.380 nan 4.420 nan 0.000 0.265 98 P C 0.115 177.373 177.300 -0.071 0.000 1.193 98 P CA 0.084 63.150 63.100 -0.056 0.000 0.765 98 P CB 0.462 32.140 31.700 -0.036 0.000 0.823 99 L N 3.027 124.212 121.223 -0.063 0.000 2.333 99 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 99 L C 0.906 177.758 176.870 -0.031 0.000 1.010 99 L CA -0.511 54.291 54.840 -0.064 0.000 0.818 99 L CB 2.042 44.051 42.059 -0.084 0.000 1.306 99 L HN 0.244 nan 8.230 nan 0.000 0.430 100 N N 2.194 120.884 118.700 -0.016 0.000 2.282 100 N HA 0.306 5.046 4.740 -0.000 0.000 0.240 100 N C -1.003 174.519 175.510 0.020 0.000 1.182 100 N CA -0.097 52.958 53.050 0.008 0.000 0.874 100 N CB 0.175 38.673 38.487 0.018 0.000 1.126 100 N HN 0.479 nan 8.380 nan 0.000 0.516 101 I N -3.432 117.141 120.570 0.004 0.000 2.722 101 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 101 I C -2.823 173.276 176.117 -0.029 0.000 1.161 101 I CA -2.475 58.826 61.300 0.001 0.000 1.032 101 I CB 2.192 40.202 38.000 0.016 0.000 1.244 101 I HN -0.260 nan 8.210 nan 0.000 0.421 102 P HA 0.204 nan 4.420 nan 0.000 0.266 102 P C -1.072 176.157 177.300 -0.120 0.000 1.195 102 P CA -0.103 62.973 63.100 -0.040 0.000 0.768 102 P CB 0.555 32.250 31.700 -0.007 0.000 0.838 103 L N 4.251 125.404 121.223 -0.116 0.000 2.316 103 L HA 0.332 4.672 4.340 -0.000 0.000 0.280 103 L C -0.993 175.811 176.870 -0.110 0.000 1.006 103 L CA -0.496 54.206 54.840 -0.229 0.000 0.836 103 L CB 0.725 42.574 42.059 -0.350 0.000 1.221 103 L HN 0.164 nan 8.230 nan 0.000 0.418 104 L N 3.917 125.050 121.223 -0.151 0.000 2.350 104 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 104 L C 0.416 177.323 176.870 0.062 0.000 1.099 104 L CA 0.029 54.824 54.840 -0.075 0.000 0.808 104 L CB 1.319 43.241 42.059 -0.228 0.000 1.149 104 L HN 0.697 nan 8.230 nan 0.000 0.442 105 A N 1.286 124.114 122.820 0.013 0.000 2.253 105 A HA 0.414 4.734 4.320 -0.000 0.000 0.316 105 A C -0.243 177.287 177.584 -0.090 0.000 1.327 105 A CA -0.363 51.632 52.037 -0.071 0.000 0.917 105 A CB -0.039 18.841 19.000 -0.199 0.000 1.162 105 A HN 0.669 nan 8.150 nan 0.000 0.535 106 D N 3.123 123.470 120.400 -0.088 0.000 3.139 106 D HA 0.256 4.896 4.640 -0.000 0.000 0.268 106 D C 0.943 177.214 176.300 -0.047 0.000 1.322 106 D CA -0.100 53.867 54.000 -0.056 0.000 0.940 106 D CB 0.119 40.901 40.800 -0.030 0.000 1.050 106 D HN 0.137 nan 8.370 nan 0.000 0.503 107 V N 0.540 120.417 119.914 -0.061 0.000 2.594 107 V HA -0.183 3.936 4.120 -0.000 0.000 0.253 107 V C 2.523 178.599 176.094 -0.031 0.000 1.069 107 V CA 2.139 64.406 62.300 -0.054 0.000 1.082 107 V CB -0.840 30.947 31.823 -0.060 0.000 0.680 107 V HN 0.633 nan 8.190 nan 0.000 0.469 108 T N -3.086 111.456 114.554 -0.019 0.000 3.113 108 T HA -0.008 4.342 4.350 -0.000 0.000 0.256 108 T C 1.246 175.946 174.700 -0.001 0.000 1.131 108 T CA 0.318 62.413 62.100 -0.008 0.000 1.074 108 T CB -0.136 68.733 68.868 0.000 0.000 0.944 108 T HN 0.338 nan 8.240 nan 0.000 0.516 109 R N -0.606 119.896 120.500 0.003 0.000 4.000 109 R HA -0.169 4.171 4.340 -0.000 0.000 0.362 109 R C 1.270 177.590 176.300 0.035 0.000 1.183 109 R CA 0.992 57.101 56.100 0.016 0.000 1.011 109 R CB -2.173 28.127 30.300 0.001 0.000 1.501 109 R HN 0.456 nan 8.270 nan 0.000 0.553 110 R N 0.720 121.245 120.500 0.043 0.000 2.081 110 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 110 R C 1.464 177.829 176.300 0.108 0.000 1.131 110 R CA 1.802 57.937 56.100 0.058 0.000 0.960 110 R CB -0.365 29.969 30.300 0.056 0.000 0.856 110 R HN 0.318 nan 8.270 nan 0.000 0.436 111 L N -0.044 121.268 121.223 0.147 0.000 2.027 111 L HA -0.052 4.287 4.340 -0.000 0.000 0.206 111 L C 2.355 179.411 176.870 0.311 0.000 1.074 111 L CA 1.956 56.960 54.840 0.274 0.000 0.745 111 L CB -0.746 41.428 42.059 0.192 0.000 0.898 111 L HN 0.118 nan 8.230 nan 0.000 0.433 112 S N -0.913 114.909 115.700 0.203 0.000 2.382 112 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 112 S C 1.882 176.438 174.600 -0.074 0.000 1.027 112 S CA 1.155 59.318 58.200 -0.062 0.000 0.991 112 S CB -0.235 62.962 63.200 -0.004 0.000 0.823 112 S HN 0.473 nan 8.310 nan 0.000 0.469 113 E N 0.900 121.098 120.200 -0.002 0.000 2.072 113 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 113 E C 1.510 178.088 176.600 -0.037 0.000 0.982 113 E CA 1.013 57.403 56.400 -0.018 0.000 0.803 113 E CB -0.096 29.602 29.700 -0.004 0.000 0.755 113 E HN 0.318 nan 8.360 nan 0.000 0.453 114 D N -0.074 120.321 120.400 -0.009 0.000 2.178 114 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 114 D C 1.194 177.320 176.300 -0.291 0.000 0.980 114 D CA 1.108 55.051 54.000 -0.095 0.000 0.842 114 D CB -0.070 40.717 40.800 -0.023 0.000 0.948 114 D HN 0.252 nan 8.370 nan 0.000 0.472 115 Y N -0.210 119.941 120.300 -0.249 0.000 2.490 115 Y HA 0.244 4.793 4.550 -0.000 0.000 0.281 115 Y C 1.698 177.427 175.900 -0.284 0.000 1.174 115 Y CA 0.348 58.177 58.100 -0.452 0.000 1.295 115 Y CB 0.330 38.304 38.460 -0.809 0.000 1.062 115 Y HN -0.013 nan 8.280 nan 0.000 0.522 116 G N 0.623 109.363 108.800 -0.100 0.000 2.249 116 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.273 116 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.273 116 G C 0.652 175.562 174.900 0.017 0.000 1.036 116 G CA 0.703 45.784 45.100 -0.031 0.000 0.824 116 G HN 0.576 nan 8.290 nan 0.000 0.504 117 V N -3.217 116.670 119.914 -0.045 0.000 3.427 117 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 117 V C 1.003 177.145 176.094 0.080 0.000 1.412 117 V CA -0.178 62.140 62.300 0.030 0.000 1.086 117 V CB 0.438 32.197 31.823 -0.106 0.000 0.964 117 V HN 0.366 nan 8.190 nan 0.000 0.439 118 L N 2.339 123.573 121.223 0.018 0.000 2.462 118 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 118 L C 0.676 177.563 176.870 0.029 0.000 1.166 118 L CA 0.317 55.155 54.840 -0.003 0.000 0.880 118 L CB 0.585 42.634 42.059 -0.016 0.000 1.142 118 L HN 0.324 nan 8.230 nan 0.000 0.473 119 K N 2.892 123.211 120.400 -0.135 0.000 2.171 119 K HA 0.038 4.358 4.320 -0.000 0.000 0.274 119 K C 1.254 177.808 176.600 -0.077 0.000 1.110 119 K CA 0.496 56.669 56.287 -0.192 0.000 0.952 119 K CB 0.327 32.436 32.500 -0.652 0.000 1.309 119 K HN 0.890 nan 8.250 nan 0.000 0.414 120 T N 0.410 114.963 114.554 -0.001 0.000 2.759 120 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 120 T C 1.343 176.036 174.700 -0.011 0.000 1.042 120 T CA 1.696 63.794 62.100 -0.003 0.000 1.140 120 T CB -0.203 68.674 68.868 0.015 0.000 0.864 120 T HN 0.717 nan 8.240 nan 0.000 0.455 121 D N 1.297 121.693 120.400 -0.007 0.000 2.264 121 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 121 D C 1.632 177.919 176.300 -0.023 0.000 0.966 121 D CA 1.003 54.998 54.000 -0.008 0.000 0.864 121 D CB -0.352 40.451 40.800 0.005 0.000 0.933 121 D HN 0.697 nan 8.370 nan 0.000 0.499 122 E N -0.960 119.213 120.200 -0.046 0.000 2.465 122 E HA 0.277 4.627 4.350 -0.000 0.000 0.209 122 E C 1.108 177.675 176.600 -0.055 0.000 0.951 122 E CA 0.339 56.708 56.400 -0.052 0.000 0.997 122 E CB 0.846 30.504 29.700 -0.069 0.000 1.025 122 E HN 0.345 nan 8.360 nan 0.000 0.500 123 G N 2.452 111.217 108.800 -0.059 0.000 2.143 123 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 123 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 123 G C 0.256 175.118 174.900 -0.062 0.000 0.981 123 G CA 0.635 45.705 45.100 -0.050 0.000 0.665 123 G HN 0.358 nan 8.290 nan 0.000 0.528 124 I N -2.501 118.014 120.570 -0.092 0.000 2.740 124 I HA 0.896 5.066 4.170 -0.000 0.000 0.303 124 I C 0.357 176.402 176.117 -0.121 0.000 1.044 124 I CA -1.145 60.097 61.300 -0.096 0.000 1.064 124 I CB 2.117 40.060 38.000 -0.095 0.000 1.249 124 I HN 0.384 nan 8.210 nan 0.000 0.433 125 A N 3.769 126.551 122.820 -0.064 0.000 2.388 125 A HA 0.451 4.771 4.320 -0.000 0.000 0.257 125 A C -0.713 176.865 177.584 -0.010 0.000 1.095 125 A CA -0.058 51.968 52.037 -0.019 0.000 0.791 125 A CB 0.009 19.070 19.000 0.102 0.000 1.029 125 A HN 0.634 nan 8.150 nan 0.000 0.489 126 Y N 0.450 120.779 120.300 0.047 0.000 2.258 126 Y HA 0.181 4.731 4.550 -0.000 0.000 0.345 126 Y C 1.432 177.407 175.900 0.124 0.000 1.303 126 Y CA 0.461 58.605 58.100 0.074 0.000 1.537 126 Y CB 0.566 39.055 38.460 0.047 0.000 1.383 126 Y HN 0.580 nan 8.280 nan 0.000 0.606 127 R N 1.345 122.059 120.500 0.355 0.000 3.710 127 R HA 0.197 4.537 4.340 -0.000 0.000 0.201 127 R C -0.108 176.312 176.300 0.201 0.000 1.641 127 R CA -0.142 56.130 56.100 0.287 0.000 1.390 127 R CB -0.745 29.703 30.300 0.246 0.000 1.341 127 R HN 0.689 nan 8.270 nan 0.000 0.728 128 G N 1.774 110.700 108.800 0.210 0.000 2.322 128 G HA2 0.419 4.379 3.960 -0.000 0.000 0.309 128 G HA3 0.419 4.379 3.960 -0.000 0.000 0.309 128 G C -0.883 174.004 174.900 -0.021 0.000 1.121 128 G CA -0.532 44.572 45.100 0.007 0.000 0.886 128 G HN 0.370 nan 8.290 nan 0.000 0.447 129 L N 2.185 123.201 121.223 -0.345 0.000 2.362 129 L HA 0.840 5.180 4.340 -0.000 0.000 0.275 129 L C -1.512 175.035 176.870 -0.538 0.000 0.998 129 L CA -0.999 53.718 54.840 -0.205 0.000 0.820 129 L CB 1.468 43.511 42.059 -0.027 0.000 1.270 129 L HN 0.399 nan 8.230 nan 0.000 0.415 130 F N 5.201 125.223 119.950 0.120 0.000 2.529 130 F HA 0.532 5.059 4.527 -0.000 0.000 0.320 130 F C -0.232 175.615 175.800 0.079 0.000 1.118 130 F CA -0.514 57.560 58.000 0.122 0.000 0.915 130 F CB 1.876 40.988 39.000 0.187 0.000 1.161 130 F HN 0.188 nan 8.300 nan 0.000 0.445 131 I N 5.022 125.722 120.570 0.217 0.000 2.330 131 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 131 I C -0.651 175.497 176.117 0.052 0.000 1.001 131 I CA -0.392 60.999 61.300 0.152 0.000 1.193 131 I CB 1.173 39.271 38.000 0.163 0.000 1.345 131 I HN 0.450 nan 8.210 nan 0.000 0.461 132 I N 5.652 126.229 120.570 0.011 0.000 2.404 132 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 132 I C -0.217 175.640 176.117 -0.433 0.000 0.992 132 I CA -0.778 60.456 61.300 -0.110 0.000 1.149 132 I CB 1.652 39.659 38.000 0.012 0.000 1.315 132 I HN 0.566 nan 8.210 nan 0.000 0.446 133 D N 4.325 124.349 120.400 -0.627 0.000 2.478 133 D HA 0.139 4.779 4.640 -0.000 0.000 0.269 133 D C 1.346 177.288 176.300 -0.597 0.000 1.232 133 D CA -0.541 52.705 54.000 -1.257 0.000 1.059 133 D CB 0.612 40.933 40.800 -0.799 0.000 1.104 133 D HN 0.576 nan 8.370 nan 0.000 0.566 134 G N -1.059 107.501 108.800 -0.399 0.000 2.498 134 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 134 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 134 G C 1.093 175.955 174.900 -0.062 0.000 1.119 134 G CA 0.286 45.335 45.100 -0.086 0.000 0.766 134 G HN 0.483 nan 8.290 nan 0.000 0.552 135 K N -0.279 120.068 120.400 -0.089 0.000 2.404 135 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 135 K C 1.498 178.059 176.600 -0.066 0.000 1.023 135 K CA 0.360 56.613 56.287 -0.057 0.000 1.094 135 K CB 0.408 32.881 32.500 -0.045 0.000 0.841 135 K HN 0.267 nan 8.250 nan 0.000 0.523 136 G N 1.218 109.964 108.800 -0.091 0.000 2.132 136 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 136 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 136 G C 0.007 174.865 174.900 -0.071 0.000 0.989 136 G CA -0.177 44.880 45.100 -0.071 0.000 0.676 136 G HN 0.107 nan 8.290 nan 0.000 0.522 137 V N 1.272 121.125 119.914 -0.101 0.000 2.465 137 V HA 0.616 4.736 4.120 -0.000 0.000 0.279 137 V C 0.835 176.870 176.094 -0.098 0.000 1.045 137 V CA -0.790 61.460 62.300 -0.084 0.000 0.938 137 V CB 1.619 33.396 31.823 -0.077 0.000 0.986 137 V HN 0.454 nan 8.190 nan 0.000 0.467 138 L N 6.392 127.584 121.223 -0.051 0.000 2.416 138 L HA 0.374 4.713 4.340 -0.000 0.000 0.272 138 L C 1.074 177.890 176.870 -0.090 0.000 1.161 138 L CA 0.719 55.546 54.840 -0.022 0.000 0.845 138 L CB 0.457 42.542 42.059 0.043 0.000 1.119 138 L HN 0.528 nan 8.230 nan 0.000 0.464 139 R N 2.065 122.455 120.500 -0.184 0.000 2.369 139 R HA 0.334 4.674 4.340 -0.000 0.000 0.210 139 R C -0.316 175.799 176.300 -0.309 0.000 0.881 139 R CA 0.092 55.941 56.100 -0.417 0.000 1.031 139 R CB 0.180 29.860 30.300 -1.033 0.000 1.184 139 R HN 0.633 nan 8.270 nan 0.000 0.581 140 Q N 0.393 120.136 119.800 -0.095 0.000 2.353 140 Q HA 0.460 4.799 4.340 -0.000 0.000 0.275 140 Q C -1.565 174.498 176.000 0.106 0.000 1.029 140 Q CA -0.423 55.412 55.803 0.054 0.000 0.848 140 Q CB 2.546 31.357 28.738 0.122 0.000 1.390 140 Q HN 0.061 nan 8.270 nan 0.000 0.401 141 I N 1.755 122.370 120.570 0.075 0.000 2.466 141 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 141 I C -0.573 175.488 176.117 -0.094 0.000 1.026 141 I CA -0.454 60.824 61.300 -0.037 0.000 1.078 141 I CB 2.499 40.550 38.000 0.085 0.000 1.249 141 I HN 0.384 nan 8.210 nan 0.000 0.429 142 T N 5.486 119.904 114.554 -0.225 0.000 2.890 142 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 142 T C -0.663 173.943 174.700 -0.156 0.000 0.993 142 T CA -0.459 61.570 62.100 -0.118 0.000 0.979 142 T CB 1.576 70.422 68.868 -0.038 0.000 0.967 142 T HN 0.172 nan 8.240 nan 0.000 0.441 143 V N 4.156 124.016 119.914 -0.091 0.000 2.531 143 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 143 V C -0.612 175.462 176.094 -0.033 0.000 1.034 143 V CA -1.073 61.186 62.300 -0.068 0.000 0.865 143 V CB 1.969 33.742 31.823 -0.083 0.000 0.995 143 V HN 0.710 nan 8.190 nan 0.000 0.424 144 N N 2.177 120.891 118.700 0.023 0.000 2.361 144 N HA 0.405 5.145 4.740 -0.000 0.000 0.302 144 N C -0.528 175.027 175.510 0.074 0.000 1.074 144 N CA -0.601 52.474 53.050 0.041 0.000 0.850 144 N CB 1.449 39.985 38.487 0.082 0.000 1.228 144 N HN 0.753 nan 8.380 nan 0.000 0.491 145 D N 0.508 120.933 120.400 0.041 0.000 2.354 145 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 145 D C 1.416 177.853 176.300 0.228 0.000 1.250 145 D CA -0.007 54.078 54.000 0.142 0.000 0.911 145 D CB 0.804 41.657 40.800 0.087 0.000 1.163 145 D HN 0.379 nan 8.370 nan 0.000 0.456 146 L N 1.512 122.909 121.223 0.290 0.000 2.079 146 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 146 L C -0.597 176.374 176.870 0.169 0.000 1.081 146 L CA 0.889 55.860 54.840 0.218 0.000 0.752 146 L CB -1.489 40.673 42.059 0.171 0.000 0.896 146 L HN 0.453 nan 8.230 nan 0.000 0.433 147 P HA 0.022 nan 4.420 nan 0.000 0.241 147 P C -0.112 177.250 177.300 0.104 0.000 1.191 147 P CA 0.758 63.928 63.100 0.117 0.000 0.771 147 P CB 0.284 32.039 31.700 0.092 0.000 0.929 148 V N 0.088 120.064 119.914 0.103 0.000 2.443 148 V HA 0.560 4.680 4.120 -0.000 0.000 0.293 148 V C 0.796 176.942 176.094 0.087 0.000 1.021 148 V CA -0.923 61.426 62.300 0.082 0.000 0.848 148 V CB 1.403 33.264 31.823 0.063 0.000 0.998 148 V HN 0.020 nan 8.190 nan 0.000 0.424 149 G N 4.085 112.929 108.800 0.074 0.000 2.569 149 G HA2 0.430 4.390 3.960 -0.000 0.000 0.249 149 G HA3 0.430 4.390 3.960 -0.000 0.000 0.249 149 G C 0.062 174.991 174.900 0.049 0.000 1.216 149 G CA -0.397 44.745 45.100 0.070 0.000 0.845 149 G HN 0.675 nan 8.290 nan 0.000 0.568 150 R N -0.621 119.912 120.500 0.055 0.000 2.697 150 R HA 0.479 4.818 4.340 -0.000 0.000 0.262 150 R C 0.266 176.555 176.300 -0.017 0.000 1.255 150 R CA -0.244 55.882 56.100 0.044 0.000 1.136 150 R CB 0.447 30.808 30.300 0.102 0.000 1.169 150 R HN 0.475 nan 8.270 nan 0.000 0.594 151 S N -0.463 115.226 115.700 -0.019 0.000 2.596 151 S HA 0.177 4.647 4.470 -0.000 0.000 0.318 151 S C 0.840 175.369 174.600 -0.118 0.000 1.097 151 S CA -0.839 57.318 58.200 -0.072 0.000 1.080 151 S CB 1.381 64.567 63.200 -0.024 0.000 0.991 151 S HN 0.376 nan 8.310 nan 0.000 0.471 152 V N 4.373 124.101 119.914 -0.310 0.000 2.343 152 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 152 V C 2.100 178.155 176.094 -0.064 0.000 1.051 152 V CA 1.910 63.976 62.300 -0.391 0.000 1.036 152 V CB -0.576 30.872 31.823 -0.624 0.000 0.654 152 V HN 0.769 nan 8.190 nan 0.000 0.451 153 D N -0.080 120.273 120.400 -0.080 0.000 2.123 153 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 153 D C 2.198 178.505 176.300 0.011 0.000 0.992 153 D CA 1.754 55.728 54.000 -0.044 0.000 0.833 153 D CB -0.094 40.673 40.800 -0.054 0.000 0.954 153 D HN 0.555 nan 8.370 nan 0.000 0.455 154 E N 0.852 121.072 120.200 0.034 0.000 2.106 154 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 154 E C 1.890 178.578 176.600 0.148 0.000 0.984 154 E CA 1.318 57.764 56.400 0.077 0.000 0.806 154 E CB -0.276 29.463 29.700 0.066 0.000 0.750 154 E HN 0.146 nan 8.360 nan 0.000 0.458 155 A N 0.600 123.548 122.820 0.213 0.000 1.908 155 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 155 A C 2.208 180.029 177.584 0.395 0.000 1.181 155 A CA 1.589 53.840 52.037 0.357 0.000 0.627 155 A CB -0.868 18.443 19.000 0.518 0.000 0.818 155 A HN 0.399 nan 8.150 nan 0.000 0.445 156 L N -0.181 121.200 121.223 0.264 0.000 2.017 156 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 156 L C 2.478 179.362 176.870 0.023 0.000 1.073 156 L CA 2.406 57.194 54.840 -0.087 0.000 0.745 156 L CB -0.618 41.203 42.059 -0.396 0.000 0.894 156 L HN 0.475 nan 8.230 nan 0.000 0.432 157 R N -0.648 119.892 120.500 0.067 0.000 2.096 157 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 157 R C 2.287 178.704 176.300 0.194 0.000 1.139 157 R CA 2.203 58.381 56.100 0.131 0.000 0.952 157 R CB -0.442 29.921 30.300 0.105 0.000 0.854 157 R HN 0.455 nan 8.270 nan 0.000 0.436 158 L N -0.056 121.285 121.223 0.196 0.000 2.056 158 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 158 L C 2.481 179.540 176.870 0.315 0.000 1.078 158 L CA 0.843 55.824 54.840 0.235 0.000 0.749 158 L CB -0.358 41.897 42.059 0.325 0.000 0.901 158 L HN 0.068 nan 8.230 nan 0.000 0.433 159 V N -0.340 119.748 119.914 0.290 0.000 2.295 159 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 159 V C 2.480 178.591 176.094 0.028 0.000 1.049 159 V CA 1.806 64.219 62.300 0.189 0.000 1.024 159 V CB -0.571 31.379 31.823 0.211 0.000 0.648 159 V HN 0.498 nan 8.190 nan 0.000 0.447 160 Q N -0.210 119.642 119.800 0.087 0.000 2.084 160 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 160 Q C 2.410 178.450 176.000 0.067 0.000 0.978 160 Q CA 1.837 57.726 55.803 0.143 0.000 0.844 160 Q CB -0.446 28.461 28.738 0.282 0.000 0.898 160 Q HN 0.679 nan 8.270 nan 0.000 0.426 161 A N 0.261 123.030 122.820 -0.085 0.000 1.898 161 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 161 A C 1.766 179.062 177.584 -0.479 0.000 1.181 161 A CA 1.121 52.749 52.037 -0.683 0.000 0.620 161 A CB -0.702 17.909 19.000 -0.648 0.000 0.819 161 A HN 0.294 nan 8.150 nan 0.000 0.442 162 F N 0.208 120.091 119.950 -0.111 0.000 2.134 162 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 162 F C 2.749 178.529 175.800 -0.033 0.000 1.097 162 F CA 1.884 59.878 58.000 -0.009 0.000 1.264 162 F CB -0.566 38.536 39.000 0.170 0.000 1.001 162 F HN 0.288 nan 8.300 nan 0.000 0.479 163 Q N -1.446 118.345 119.800 -0.016 0.000 2.124 163 Q HA -0.252 4.087 4.340 -0.000 0.000 0.202 163 Q C 2.051 178.064 176.000 0.022 0.000 0.977 163 Q CA 1.779 57.549 55.803 -0.055 0.000 0.850 163 Q CB -0.504 28.140 28.738 -0.156 0.000 0.901 163 Q HN 0.518 nan 8.270 nan 0.000 0.429 164 Y N 1.313 121.566 120.300 -0.080 0.000 2.145 164 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 164 Y C 2.708 178.602 175.900 -0.011 0.000 1.145 164 Y CA 1.990 60.083 58.100 -0.012 0.000 1.148 164 Y CB -0.283 38.054 38.460 -0.205 0.000 0.981 164 Y HN 0.226 nan 8.280 nan 0.000 0.507 165 T N -2.849 111.712 114.554 0.011 0.000 2.867 165 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 165 T C 1.511 176.204 174.700 -0.012 0.000 1.057 165 T CA 1.441 63.533 62.100 -0.014 0.000 1.136 165 T CB -0.438 68.394 68.868 -0.060 0.000 0.874 165 T HN 0.238 nan 8.240 nan 0.000 0.466 166 D N 1.310 121.725 120.400 0.025 0.000 2.117 166 D HA -0.060 4.579 4.640 -0.000 0.000 0.197 166 D C 2.394 178.647 176.300 -0.078 0.000 0.987 166 D CA 1.013 55.031 54.000 0.030 0.000 0.829 166 D CB -0.153 40.713 40.800 0.110 0.000 0.961 166 D HN 0.440 nan 8.370 nan 0.000 0.460 167 E N -0.220 119.865 120.200 -0.191 0.000 2.112 167 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 167 E C 1.779 178.048 176.600 -0.553 0.000 0.979 167 E CA 0.810 56.971 56.400 -0.398 0.000 0.814 167 E CB -0.065 29.300 29.700 -0.558 0.000 0.762 167 E HN 0.546 nan 8.360 nan 0.000 0.460 168 H N -1.095 117.802 119.070 -0.288 0.000 2.750 168 H HA 0.192 4.748 4.556 -0.000 0.000 0.263 168 H C 1.062 176.312 175.328 -0.129 0.000 0.964 168 H CA 0.749 56.644 56.048 -0.255 0.000 1.205 168 H CB 1.051 30.531 29.762 -0.471 0.000 1.454 168 H HN 0.258 nan 8.280 nan 0.000 0.503 169 G N 1.864 110.655 108.800 -0.015 0.000 2.198 169 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 169 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 169 G C -0.010 174.901 174.900 0.019 0.000 1.025 169 G CA 0.503 45.604 45.100 0.002 0.000 0.769 169 G HN 0.446 nan 8.290 nan 0.000 0.507 170 E N -1.143 119.083 120.200 0.042 0.000 2.243 170 E HA 0.664 5.014 4.350 -0.000 0.000 0.260 170 E C 0.398 176.988 176.600 -0.015 0.000 0.985 170 E CA -0.528 55.891 56.400 0.033 0.000 0.858 170 E CB 2.349 32.107 29.700 0.097 0.000 1.210 170 E HN 0.615 nan 8.360 nan 0.000 0.411 171 V N -2.210 117.653 119.914 -0.085 0.000 2.881 171 V HA 0.516 4.635 4.120 -0.000 0.000 0.316 171 V C -0.484 175.460 176.094 -0.251 0.000 1.070 171 V CA -0.941 61.265 62.300 -0.156 0.000 0.976 171 V CB 1.489 33.230 31.823 -0.137 0.000 1.038 171 V HN 0.730 nan 8.190 nan 0.000 0.446 172 C N 4.034 123.126 119.300 -0.348 0.000 2.255 172 C HA 0.646 5.106 4.460 -0.000 0.000 0.326 172 C C -1.731 173.115 174.990 -0.239 0.000 1.258 172 C CA -0.587 58.165 59.018 -0.443 0.000 1.676 172 C CB 0.041 27.299 27.740 -0.803 0.000 2.314 172 C HN 0.866 nan 8.230 nan 0.000 0.509 173 P HA 0.209 nan 4.420 nan 0.000 0.271 173 P C -0.220 177.078 177.300 -0.004 0.000 1.238 173 P CA -0.016 63.016 63.100 -0.114 0.000 0.794 173 P CB 0.448 32.075 31.700 -0.121 0.000 0.959 174 A N 1.201 124.024 122.820 0.005 0.000 2.567 174 A HA 0.380 4.700 4.320 -0.000 0.000 0.240 174 A C 1.507 179.129 177.584 0.065 0.000 1.053 174 A CA 0.699 52.756 52.037 0.033 0.000 0.755 174 A CB -1.485 17.538 19.000 0.038 0.000 0.978 174 A HN 0.931 nan 8.150 nan 0.000 0.507 175 G N 0.830 109.673 108.800 0.072 0.000 2.162 175 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 175 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 175 G C 0.255 175.211 174.900 0.094 0.000 0.976 175 G CA 0.488 45.628 45.100 0.067 0.000 0.655 175 G HN 1.678 nan 8.290 nan 0.000 0.533 176 W N 1.607 122.857 121.300 -0.083 0.000 2.293 176 W HA 0.500 5.160 4.660 -0.000 0.000 0.342 176 W C 0.490 176.943 176.519 -0.109 0.000 1.274 176 W CA 0.625 57.903 57.345 -0.112 0.000 1.290 176 W CB 0.430 29.794 29.460 -0.160 0.000 1.176 176 W HN 0.177 nan 8.180 nan 0.000 0.570 177 K N 5.835 125.677 120.400 -0.931 0.000 2.482 177 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 177 K C -2.505 172.994 176.600 -1.834 0.000 0.969 177 K CA -2.113 53.553 56.287 -1.035 0.000 0.842 177 K CB 1.828 34.033 32.500 -0.492 0.000 1.359 177 K HN 0.102 nan 8.250 nan 0.000 0.441 178 P HA -0.101 nan 4.420 nan 0.000 0.261 178 P C 0.499 177.420 177.300 -0.630 0.000 1.173 178 P CA 1.379 63.951 63.100 -0.880 0.000 0.760 178 P CB 0.377 31.875 31.700 -0.337 0.000 0.783 179 G N 1.599 110.120 108.800 -0.466 0.000 2.258 179 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 179 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 179 G C 0.534 175.248 174.900 -0.311 0.000 1.006 179 G CA 0.018 44.940 45.100 -0.298 0.000 0.620 179 G HN 0.589 nan 8.290 nan 0.000 0.511 180 S N 1.724 117.102 115.700 -0.536 0.000 2.593 180 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 180 S C 0.153 174.685 174.600 -0.113 0.000 1.334 180 S CA -0.348 57.638 58.200 -0.356 0.000 1.015 180 S CB 0.766 63.626 63.200 -0.567 0.000 0.912 180 S HN 0.390 nan 8.310 nan 0.000 0.541 181 D N 1.951 122.380 120.400 0.048 0.000 2.362 181 D HA 0.335 4.975 4.640 -0.000 0.000 0.242 181 D C 0.578 176.976 176.300 0.163 0.000 1.132 181 D CA 0.230 54.315 54.000 0.141 0.000 0.907 181 D CB 0.788 41.746 40.800 0.264 0.000 1.195 181 D HN 0.606 nan 8.370 nan 0.000 0.429 182 T N -2.185 112.429 114.554 0.100 0.000 2.858 182 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 182 T C 0.087 174.720 174.700 -0.113 0.000 1.052 182 T CA -0.897 61.186 62.100 -0.028 0.000 1.009 182 T CB 0.987 69.850 68.868 -0.009 0.000 1.241 182 T HN 0.250 nan 8.240 nan 0.000 0.542 183 I N 0.733 121.164 120.570 -0.231 0.000 2.465 183 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 183 I C -0.306 175.727 176.117 -0.140 0.000 1.014 183 I CA -1.162 59.970 61.300 -0.280 0.000 1.093 183 I CB 2.182 39.857 38.000 -0.542 0.000 1.267 183 I HN 0.523 nan 8.210 nan 0.000 0.431 184 K N 6.996 127.348 120.400 -0.080 0.000 2.349 184 K HA 0.220 4.540 4.320 -0.000 0.000 0.289 184 K C -2.138 174.437 176.600 -0.041 0.000 1.064 184 K CA -1.268 54.999 56.287 -0.033 0.000 0.947 184 K CB 0.455 32.953 32.500 -0.002 0.000 1.007 184 K HN 0.320 nan 8.250 nan 0.000 0.478 185 P HA 0.003 nan 4.420 nan 0.000 0.226 185 P C -1.608 175.700 177.300 0.012 0.000 1.783 185 P CA -0.253 62.838 63.100 -0.015 0.000 0.980 185 P CB -0.352 31.336 31.700 -0.019 0.000 1.967 186 N N -1.472 117.243 118.700 0.025 0.000 2.396 186 N HA 0.133 4.872 4.740 -0.000 0.000 0.275 186 N C 0.487 176.035 175.510 0.063 0.000 1.218 186 N CA -0.995 52.078 53.050 0.039 0.000 0.812 186 N CB 0.733 39.238 38.487 0.030 0.000 1.592 186 N HN -0.322 nan 8.380 nan 0.000 0.480 187 V N 0.423 120.378 119.914 0.068 0.000 2.287 187 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 187 V C 1.206 177.359 176.094 0.100 0.000 1.053 187 V CA 2.166 64.521 62.300 0.091 0.000 1.027 187 V CB -0.606 31.257 31.823 0.066 0.000 0.646 187 V HN 0.744 nan 8.190 nan 0.000 0.447 188 D N -0.174 120.269 120.400 0.071 0.000 2.103 188 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 188 D C 1.908 178.252 176.300 0.073 0.000 0.978 188 D CA 1.327 55.368 54.000 0.070 0.000 0.829 188 D CB -0.393 40.437 40.800 0.050 0.000 0.981 188 D HN 0.411 nan 8.370 nan 0.000 0.464 189 D N 0.308 120.742 120.400 0.056 0.000 2.219 189 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 189 D C 2.100 178.423 176.300 0.039 0.000 0.970 189 D CA 0.765 54.792 54.000 0.044 0.000 0.851 189 D CB -0.272 40.546 40.800 0.030 0.000 0.943 189 D HN 0.178 nan 8.370 nan 0.000 0.488 190 S N 0.390 116.117 115.700 0.045 0.000 2.442 190 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 190 S C 1.723 176.342 174.600 0.031 0.000 1.007 190 S CA 0.538 58.720 58.200 -0.029 0.000 0.965 190 S CB -0.035 63.202 63.200 0.062 0.000 0.773 190 S HN -0.011 nan 8.310 nan 0.000 0.504 191 K N 2.059 122.570 120.400 0.185 0.000 2.209 191 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 191 K C 2.252 178.946 176.600 0.156 0.000 1.048 191 K CA 1.579 58.015 56.287 0.248 0.000 0.940 191 K CB -0.469 32.138 32.500 0.179 0.000 0.729 191 K HN 0.921 nan 8.250 nan 0.000 0.451 192 E N -0.453 119.801 120.200 0.090 0.000 2.077 192 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 192 E C 2.102 178.745 176.600 0.072 0.000 0.989 192 E CA 1.009 57.451 56.400 0.070 0.000 0.800 192 E CB -0.733 29.000 29.700 0.055 0.000 0.746 192 E HN 0.353 nan 8.360 nan 0.000 0.452 193 Y N 1.127 121.367 120.300 -0.100 0.000 2.133 193 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 193 Y C 1.937 177.823 175.900 -0.023 0.000 1.134 193 Y CA 1.734 59.754 58.100 -0.133 0.000 1.133 193 Y CB -0.369 37.841 38.460 -0.417 0.000 0.987 193 Y HN -0.081 nan 8.280 nan 0.000 0.502 194 F N 0.522 120.611 119.950 0.232 0.000 2.134 194 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 194 F C 2.909 178.728 175.800 0.032 0.000 1.097 194 F CA 1.533 59.617 58.000 0.140 0.000 1.264 194 F CB -1.383 37.715 39.000 0.163 0.000 1.001 194 F HN 0.203 nan 8.300 nan 0.000 0.479 195 S N -0.060 115.756 115.700 0.193 0.000 2.383 195 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 195 S C 1.789 176.398 174.600 0.015 0.000 1.026 195 S CA 0.936 59.193 58.200 0.094 0.000 0.981 195 S CB -0.548 62.697 63.200 0.075 0.000 0.818 195 S HN 0.403 nan 8.310 nan 0.000 0.472 196 K N 0.098 120.480 120.400 -0.030 0.000 2.366 196 K HA 0.090 4.410 4.320 -0.000 0.000 0.198 196 K C 1.597 178.008 176.600 -0.314 0.000 1.044 196 K CA 0.799 57.002 56.287 -0.141 0.000 0.973 196 K CB -0.143 32.272 32.500 -0.141 0.000 0.767 196 K HN 0.575 nan 8.250 nan 0.000 0.475 197 H N -0.217 118.692 119.070 -0.268 0.000 2.575 197 H HA 0.192 4.748 4.556 -0.000 0.000 0.267 197 H C 0.262 175.524 175.328 -0.110 0.000 0.966 197 H CA 0.206 56.090 56.048 -0.273 0.000 1.165 197 H CB 0.642 30.065 29.762 -0.565 0.000 1.433 197 H HN 0.149 nan 8.280 nan 0.000 0.544 198 N N 0.000 118.707 118.700 0.012 0.000 1.763 198 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 198 N CA 0.000 53.069 53.050 0.032 0.000 0.885 198 N CB 0.000 38.535 38.487 0.080 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667