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 3l7z_1_B DATA FIRST_RESID 7 DATA SEQUENCE PKLILDDGKR TDGRKPDELR SIKIELGVLK NADGSAIFEM GNTKAIAAVY DATA SEQUENCE GPKEMHPRHL SLPDRAVLRV RYHMTPFSTD ERKNPAPSRR EIELSKVIRE DATA SEQUENCE ALESAVLVEL FPRTAIDVFT EILQADAGSR LVSLMAASLA LADAGIPMRD DATA SEQUENCE LIAGVAVGKA DGVIILDLNE TEDMWGEADM PIAMMPSLNQ VTLFQLNGSM DATA SEQUENCE TPDEFRQAFD LAVKGINIIY NLEREALKSK YV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.208 177.300 -0.153 0.000 1.155 7 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 7 P CB 0.000 31.484 31.700 -0.360 0.000 0.726 8 K N 1.318 121.662 120.400 -0.094 0.000 2.368 8 K HA 0.372 4.691 4.320 -0.001 0.000 0.282 8 K C 0.064 176.653 176.600 -0.019 0.000 1.035 8 K CA -0.060 56.200 56.287 -0.046 0.000 0.973 8 K CB 0.415 32.893 32.500 -0.036 0.000 0.957 8 K HN 0.404 nan 8.250 nan 0.000 0.474 9 L N 3.953 125.178 121.223 0.003 0.000 2.526 9 L HA 0.229 4.568 4.340 -0.001 0.000 0.210 9 L C 0.165 177.048 176.870 0.023 0.000 1.048 9 L CA -0.076 54.780 54.840 0.025 0.000 0.852 9 L CB 0.435 42.524 42.059 0.050 0.000 1.128 9 L HN 0.585 nan 8.230 nan 0.000 0.482 10 I N 2.413 122.994 120.570 0.018 0.000 2.412 10 I HA 0.227 4.396 4.170 -0.001 0.000 0.279 10 I C -0.162 175.960 176.117 0.009 0.000 1.063 10 I CA -0.429 60.880 61.300 0.016 0.000 1.193 10 I CB 0.441 38.451 38.000 0.018 0.000 1.370 10 I HN 0.055 nan 8.210 nan 0.000 0.479 11 L N 5.124 126.351 121.223 0.007 0.000 2.514 11 L HA 0.033 4.372 4.340 -0.001 0.000 0.280 11 L C 0.872 177.744 176.870 0.003 0.000 1.223 11 L CA -0.268 54.574 54.840 0.003 0.000 0.864 11 L CB 0.116 42.176 42.059 0.002 0.000 1.118 11 L HN 0.533 nan 8.230 nan 0.000 0.494 12 D N 3.167 123.568 120.400 0.001 0.000 2.479 12 D HA -0.055 4.585 4.640 -0.001 0.000 0.253 12 D C 0.138 176.439 176.300 0.002 0.000 1.278 12 D CA 0.217 54.218 54.000 0.002 0.000 1.145 12 D CB 0.015 40.815 40.800 -0.000 0.000 1.118 12 D HN 0.837 nan 8.370 nan 0.000 0.513 13 D N -0.202 120.200 120.400 0.004 0.000 2.821 13 D HA -0.034 4.606 4.640 -0.001 0.000 0.582 13 D C 1.101 177.405 176.300 0.006 0.000 0.803 13 D CA 0.115 54.117 54.000 0.004 0.000 1.108 13 D CB -0.734 40.068 40.800 0.004 0.000 1.591 13 D HN 0.484 nan 8.370 nan 0.000 0.316 14 G N 0.555 109.359 108.800 0.007 0.000 2.142 14 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.225 14 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.225 14 G C -0.145 174.761 174.900 0.010 0.000 1.015 14 G CA 0.410 45.516 45.100 0.009 0.000 0.716 14 G HN 0.479 nan 8.290 nan 0.000 0.508 15 K N -0.841 119.565 120.400 0.010 0.000 2.395 15 K HA 0.754 5.073 4.320 -0.001 0.000 0.247 15 K C 0.698 177.306 176.600 0.014 0.000 0.973 15 K CA -0.824 55.470 56.287 0.012 0.000 0.828 15 K CB 1.873 34.379 32.500 0.010 0.000 1.272 15 K HN 0.488 nan 8.250 nan 0.000 0.439 16 R N -0.240 120.269 120.500 0.016 0.000 2.517 16 R HA 0.241 4.580 4.340 -0.001 0.000 0.250 16 R C 1.849 178.161 176.300 0.019 0.000 1.213 16 R CA 0.349 56.461 56.100 0.020 0.000 1.146 16 R CB 0.200 30.514 30.300 0.024 0.000 1.279 16 R HN 0.954 nan 8.270 nan 0.000 0.597 17 T N -1.954 112.615 114.554 0.024 0.000 2.881 17 T HA -0.134 4.215 4.350 -0.001 0.000 0.270 17 T C 0.977 175.691 174.700 0.023 0.000 1.068 17 T CA 1.490 63.604 62.100 0.023 0.000 1.131 17 T CB -0.193 68.695 68.868 0.032 0.000 0.871 17 T HN 0.708 nan 8.240 nan 0.000 0.479 18 D N 0.354 120.769 120.400 0.025 0.000 2.402 18 D HA 0.272 4.912 4.640 -0.001 0.000 0.216 18 D C 1.392 177.703 176.300 0.019 0.000 1.128 18 D CA 0.170 54.184 54.000 0.023 0.000 0.833 18 D CB -0.478 40.338 40.800 0.027 0.000 0.971 18 D HN 0.575 nan 8.370 nan 0.000 0.503 19 G N 0.765 109.575 108.800 0.017 0.000 2.137 19 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.237 19 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.237 19 G C 0.060 174.968 174.900 0.015 0.000 1.002 19 G CA -0.265 44.844 45.100 0.014 0.000 0.702 19 G HN 0.427 nan 8.290 nan 0.000 0.515 20 R N 0.230 120.741 120.500 0.017 0.000 2.598 20 R HA 0.686 5.025 4.340 -0.001 0.000 0.279 20 R C 0.648 176.958 176.300 0.016 0.000 0.984 20 R CA -0.022 56.088 56.100 0.017 0.000 0.999 20 R CB 0.881 31.193 30.300 0.020 0.000 1.114 20 R HN 0.379 nan 8.270 nan 0.000 0.493 21 K N 2.308 122.716 120.400 0.015 0.000 2.138 21 K HA 0.160 4.479 4.320 -0.001 0.000 0.251 21 K C -1.836 174.774 176.600 0.015 0.000 1.015 21 K CA -1.238 55.057 56.287 0.014 0.000 0.917 21 K CB -0.448 32.059 32.500 0.012 0.000 1.021 21 K HN 0.428 nan 8.250 nan 0.000 0.485 22 P HA -0.158 nan 4.420 nan 0.000 0.225 22 P C -0.061 177.248 177.300 0.015 0.000 1.148 22 P CA 1.326 64.436 63.100 0.016 0.000 0.779 22 P CB 0.245 31.954 31.700 0.016 0.000 0.780 23 D N -1.225 119.183 120.400 0.013 0.000 2.559 23 D HA 0.101 4.740 4.640 -0.001 0.000 0.234 23 D C -0.106 176.202 176.300 0.014 0.000 1.226 23 D CA -0.265 53.742 54.000 0.012 0.000 0.830 23 D CB -0.033 40.773 40.800 0.010 0.000 1.028 23 D HN 0.142 nan 8.370 nan 0.000 0.492 24 E N 0.397 120.606 120.200 0.016 0.000 2.195 24 E HA 0.471 4.821 4.350 -0.001 0.000 0.271 24 E C -0.303 176.311 176.600 0.023 0.000 0.923 24 E CA -0.879 55.532 56.400 0.018 0.000 0.790 24 E CB 2.568 32.279 29.700 0.017 0.000 1.155 24 E HN 0.126 nan 8.360 nan 0.000 0.402 25 L N 2.573 123.812 121.223 0.026 0.000 2.375 25 L HA 0.409 4.748 4.340 -0.001 0.000 0.271 25 L C 0.747 177.638 176.870 0.035 0.000 1.107 25 L CA -0.585 54.276 54.840 0.034 0.000 0.806 25 L CB 0.680 42.765 42.059 0.043 0.000 1.146 25 L HN 0.349 nan 8.230 nan 0.000 0.447 26 R N 0.569 121.093 120.500 0.041 0.000 2.774 26 R HA 0.145 4.484 4.340 -0.001 0.000 0.269 26 R C 0.206 176.531 176.300 0.043 0.000 1.068 26 R CA -0.387 55.737 56.100 0.041 0.000 1.180 26 R CB 0.401 30.730 30.300 0.048 0.000 1.077 26 R HN 0.757 nan 8.270 nan 0.000 0.513 27 S N 0.784 116.504 115.700 0.033 0.000 2.568 27 S HA 0.216 4.685 4.470 -0.001 0.000 0.282 27 S C 0.214 174.830 174.600 0.026 0.000 1.338 27 S CA -0.344 57.869 58.200 0.022 0.000 1.045 27 S CB 0.365 63.573 63.200 0.013 0.000 0.873 27 S HN 0.392 nan 8.310 nan 0.000 0.516 28 I N 1.407 121.976 120.570 -0.001 0.000 2.498 28 I HA 0.480 4.649 4.170 -0.001 0.000 0.290 28 I C -0.287 175.757 176.117 -0.122 0.000 1.032 28 I CA -0.448 60.828 61.300 -0.041 0.000 1.073 28 I CB 2.172 40.162 38.000 -0.016 0.000 1.251 28 I HN 0.679 nan 8.210 nan 0.000 0.426 29 K N 7.244 127.529 120.400 -0.192 0.000 2.507 29 K HA 0.688 5.007 4.320 -0.001 0.000 0.252 29 K C -1.659 174.729 176.600 -0.352 0.000 0.943 29 K CA -0.441 55.721 56.287 -0.208 0.000 0.808 29 K CB 1.574 34.009 32.500 -0.108 0.000 1.142 29 K HN 0.506 nan 8.250 nan 0.000 0.426 30 I N 2.751 123.115 120.570 -0.343 0.000 2.474 30 I HA 0.346 4.515 4.170 -0.001 0.000 0.294 30 I C -0.823 175.197 176.117 -0.162 0.000 1.005 30 I CA -0.804 60.282 61.300 -0.356 0.000 1.113 30 I CB 2.068 39.820 38.000 -0.413 0.000 1.289 30 I HN 0.586 nan 8.210 nan 0.000 0.436 31 E N 6.503 126.642 120.200 -0.100 0.000 2.260 31 E HA 0.490 4.839 4.350 -0.001 0.000 0.266 31 E C -1.919 174.669 176.600 -0.019 0.000 0.887 31 E CA -0.514 55.857 56.400 -0.048 0.000 0.777 31 E CB 1.256 30.935 29.700 -0.035 0.000 1.205 31 E HN 0.332 nan 8.360 nan 0.000 0.414 32 L N 3.083 124.298 121.223 -0.013 0.000 2.343 32 L HA 0.641 4.980 4.340 -0.001 0.000 0.275 32 L C 0.950 177.819 176.870 -0.002 0.000 1.056 32 L CA 0.246 55.086 54.840 -0.001 0.000 0.804 32 L CB 0.979 43.038 42.059 0.000 0.000 1.203 32 L HN 0.949 nan 8.230 nan 0.000 0.440 33 G N 2.226 111.025 108.800 -0.002 0.000 2.359 33 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.298 33 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.298 33 G C 0.639 175.536 174.900 -0.004 0.000 1.030 33 G CA 0.376 45.472 45.100 -0.007 0.000 1.149 33 G HN 0.663 nan 8.290 nan 0.000 0.512 34 V N -2.628 117.285 119.914 -0.002 0.000 2.992 34 V HA 0.459 4.578 4.120 -0.001 0.000 0.250 34 V C 1.411 177.507 176.094 0.004 0.000 1.090 34 V CA 0.833 63.135 62.300 0.003 0.000 1.101 34 V CB -0.145 31.684 31.823 0.009 0.000 0.743 34 V HN 0.426 nan 8.190 nan 0.000 0.468 35 L N 0.461 121.683 121.223 -0.002 0.000 2.322 35 L HA 0.543 4.882 4.340 -0.001 0.000 0.279 35 L C 1.163 178.031 176.870 -0.004 0.000 1.036 35 L CA -0.538 54.302 54.840 0.001 0.000 0.807 35 L CB 1.629 43.686 42.059 -0.003 0.000 1.226 35 L HN -0.082 nan 8.230 nan 0.000 0.433 36 K N 1.048 121.454 120.400 0.010 0.000 2.128 36 K HA 0.100 4.419 4.320 -0.001 0.000 0.202 36 K C 0.501 177.117 176.600 0.026 0.000 1.050 36 K CA 0.917 57.212 56.287 0.013 0.000 0.966 36 K CB 0.299 32.809 32.500 0.017 0.000 0.759 36 K HN 0.423 nan 8.250 nan 0.000 0.454 37 N N 1.350 120.082 118.700 0.052 0.000 3.034 37 N HA 0.303 5.042 4.740 -0.001 0.000 0.265 37 N C -1.452 174.131 175.510 0.121 0.000 1.166 37 N CA 0.163 53.281 53.050 0.114 0.000 1.081 37 N CB 0.873 39.442 38.487 0.138 0.000 1.378 37 N HN 0.206 nan 8.380 nan 0.000 0.520 38 A N 0.582 123.377 122.820 -0.042 0.000 2.549 38 A HA 0.172 4.491 4.320 -0.001 0.000 0.306 38 A C 0.188 177.623 177.584 -0.247 0.000 1.053 38 A CA -0.691 51.112 52.037 -0.390 0.000 0.892 38 A CB 0.736 19.529 19.000 -0.345 0.000 1.329 38 A HN 0.174 nan 8.150 nan 0.000 0.388 39 D N 1.359 121.592 120.400 -0.278 0.000 2.182 39 D HA 0.045 4.685 4.640 -0.001 0.000 0.201 39 D C 1.008 177.243 176.300 -0.108 0.000 0.986 39 D CA 2.453 56.379 54.000 -0.124 0.000 0.847 39 D CB 0.360 41.112 40.800 -0.081 0.000 0.942 39 D HN 0.931 nan 8.370 nan 0.000 0.467 40 G N -0.728 107.984 108.800 -0.147 0.000 2.746 40 G HA2 0.499 4.458 3.960 -0.001 0.000 0.297 40 G HA3 0.499 4.458 3.960 -0.001 0.000 0.297 40 G C -1.131 173.714 174.900 -0.091 0.000 1.426 40 G CA -0.371 44.676 45.100 -0.089 0.000 0.989 40 G HN 0.096 nan 8.290 nan 0.000 0.520 41 S N -0.736 114.935 115.700 -0.048 0.000 2.607 41 S HA 0.963 5.432 4.470 -0.001 0.000 0.273 41 S C -0.584 174.020 174.600 0.007 0.000 1.148 41 S CA -0.293 57.892 58.200 -0.025 0.000 0.833 41 S CB 1.972 65.153 63.200 -0.032 0.000 1.130 41 S HN 2.405 nan 8.310 nan 0.000 0.470 42 A N 0.746 123.584 122.820 0.029 0.000 2.605 42 A HA 0.754 5.073 4.320 -0.001 0.000 0.294 42 A C -1.651 175.975 177.584 0.070 0.000 1.062 42 A CA -0.776 51.291 52.037 0.051 0.000 0.682 42 A CB 0.899 19.948 19.000 0.081 0.000 1.278 42 A HN 0.878 nan 8.150 nan 0.000 0.410 43 I N 1.027 121.633 120.570 0.059 0.000 2.406 43 I HA 0.464 4.633 4.170 -0.001 0.000 0.290 43 I C -1.207 174.962 176.117 0.087 0.000 0.999 43 I CA -0.304 61.039 61.300 0.073 0.000 1.124 43 I CB 1.677 39.698 38.000 0.035 0.000 1.289 43 I HN 0.637 nan 8.210 nan 0.000 0.441 44 F N 5.452 125.412 119.950 0.017 0.000 2.449 44 F HA 0.423 4.949 4.527 -0.001 0.000 0.342 44 F C -0.125 175.687 175.800 0.019 0.000 1.127 44 F CA -0.364 57.648 58.000 0.019 0.000 0.975 44 F CB 1.293 40.306 39.000 0.023 0.000 1.146 44 F HN 0.403 nan 8.300 nan 0.000 0.444 45 E N 6.522 126.775 120.200 0.089 0.000 2.171 45 E HA 0.400 4.749 4.350 -0.001 0.000 0.271 45 E C -0.774 175.939 176.600 0.189 0.000 0.916 45 E CA -0.812 55.663 56.400 0.124 0.000 0.774 45 E CB 2.194 31.904 29.700 0.017 0.000 1.128 45 E HN 0.506 nan 8.360 nan 0.000 0.403 46 M N 2.794 122.519 119.600 0.209 0.000 1.986 46 M HA 0.212 4.692 4.480 -0.001 0.000 0.247 46 M C 0.439 176.800 176.300 0.103 0.000 0.851 46 M CA -0.036 55.374 55.300 0.182 0.000 0.785 46 M CB 0.791 33.516 32.600 0.209 0.000 1.554 46 M HN 0.917 nan 8.290 nan 0.000 0.361 47 G N 3.589 112.433 108.800 0.073 0.000 2.675 47 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.312 47 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.312 47 G C 0.547 175.478 174.900 0.051 0.000 1.186 47 G CA 0.976 46.107 45.100 0.052 0.000 0.965 47 G HN 0.635 nan 8.290 nan 0.000 0.548 48 N N 0.965 119.696 118.700 0.051 0.000 2.280 48 N HA 0.317 5.056 4.740 -0.001 0.000 0.192 48 N C -0.302 175.240 175.510 0.054 0.000 1.109 48 N CA 0.554 53.633 53.050 0.048 0.000 0.855 48 N CB 0.513 39.026 38.487 0.042 0.000 0.974 48 N HN 0.419 nan 8.380 nan 0.000 0.482 49 T N 0.744 115.337 114.554 0.065 0.000 2.749 49 T HA 0.362 4.711 4.350 -0.001 0.000 0.287 49 T C -0.348 174.406 174.700 0.090 0.000 0.970 49 T CA -0.307 61.834 62.100 0.068 0.000 0.980 49 T CB 1.247 70.155 68.868 0.066 0.000 0.924 49 T HN -0.159 nan 8.240 nan 0.000 0.456 50 K N 2.176 122.619 120.400 0.073 0.000 2.376 50 K HA 0.798 5.117 4.320 -0.001 0.000 0.257 50 K C -0.823 175.817 176.600 0.066 0.000 0.939 50 K CA -0.414 55.922 56.287 0.082 0.000 0.809 50 K CB 2.012 34.553 32.500 0.068 0.000 1.121 50 K HN 0.698 nan 8.250 nan 0.000 0.425 51 A N 3.019 125.897 122.820 0.096 0.000 2.475 51 A HA 0.797 5.116 4.320 -0.001 0.000 0.301 51 A C -1.423 176.213 177.584 0.087 0.000 1.059 51 A CA -0.747 51.330 52.037 0.067 0.000 0.710 51 A CB 0.961 19.994 19.000 0.056 0.000 1.288 51 A HN 0.758 nan 8.150 nan 0.000 0.408 52 I N 1.129 121.733 120.570 0.058 0.000 2.498 52 I HA 0.726 4.895 4.170 -0.001 0.000 0.290 52 I C -0.218 175.937 176.117 0.062 0.000 1.032 52 I CA -0.559 60.779 61.300 0.064 0.000 1.073 52 I CB 1.709 39.740 38.000 0.053 0.000 1.251 52 I HN 0.869 nan 8.210 nan 0.000 0.426 53 A N 5.860 128.720 122.820 0.066 0.000 2.365 53 A HA 0.955 5.274 4.320 -0.001 0.000 0.318 53 A C -1.136 176.475 177.584 0.045 0.000 1.091 53 A CA -0.444 51.632 52.037 0.064 0.000 0.763 53 A CB 1.636 20.669 19.000 0.055 0.000 1.248 53 A HN 0.888 nan 8.150 nan 0.000 0.442 54 A N 1.095 123.953 122.820 0.063 0.000 2.386 54 A HA 0.742 5.061 4.320 -0.001 0.000 0.311 54 A C -1.081 176.485 177.584 -0.030 0.000 1.068 54 A CA -0.488 51.542 52.037 -0.011 0.000 0.743 54 A CB 1.485 20.490 19.000 0.009 0.000 1.258 54 A HN 1.213 nan 8.150 nan 0.000 0.429 55 V N 1.790 121.594 119.914 -0.183 0.000 2.604 55 V HA 0.406 4.525 4.120 -0.001 0.000 0.305 55 V C -1.486 174.405 176.094 -0.339 0.000 1.043 55 V CA -0.338 61.871 62.300 -0.151 0.000 0.888 55 V CB 1.547 33.312 31.823 -0.097 0.000 0.995 55 V HN 0.787 nan 8.190 nan 0.000 0.429 56 Y N 2.618 122.953 120.300 0.057 0.000 2.478 56 Y HA 0.579 5.128 4.550 -0.002 0.000 0.329 56 Y C 1.136 177.027 175.900 -0.015 0.000 0.967 56 Y CA -0.382 57.743 58.100 0.041 0.000 1.255 56 Y CB 1.493 40.007 38.460 0.090 0.000 1.103 56 Y HN 0.805 nan 8.280 nan 0.000 0.497 57 G N 4.007 112.837 108.800 0.049 0.000 2.902 57 G HA2 0.026 3.986 3.960 -0.001 0.000 0.240 57 G HA3 0.026 3.986 3.960 -0.001 0.000 0.240 57 G C -2.528 172.316 174.900 -0.093 0.000 1.244 57 G CA -1.015 44.049 45.100 -0.061 0.000 0.862 57 G HN 0.365 nan 8.290 nan 0.000 0.603 58 P HA 0.069 nan 4.420 nan 0.000 0.255 58 P C -0.255 176.975 177.300 -0.117 0.000 1.161 58 P CA 0.857 63.794 63.100 -0.272 0.000 0.768 58 P CB 0.079 31.389 31.700 -0.651 0.000 0.746 59 K N 1.545 121.916 120.400 -0.047 0.000 2.399 59 K HA 0.552 4.871 4.320 -0.001 0.000 0.260 59 K C -0.600 175.998 176.600 -0.003 0.000 1.049 59 K CA -1.159 55.122 56.287 -0.011 0.000 0.890 59 K CB 1.410 33.920 32.500 0.017 0.000 1.430 59 K HN 0.045 nan 8.250 nan 0.000 0.459 60 E N 1.198 121.391 120.200 -0.012 0.000 2.313 60 E HA 0.119 4.468 4.350 -0.001 0.000 0.276 60 E C -0.170 176.418 176.600 -0.021 0.000 1.031 60 E CA -0.232 56.154 56.400 -0.023 0.000 0.857 60 E CB 0.728 30.396 29.700 -0.053 0.000 1.040 60 E HN 0.430 nan 8.360 nan 0.000 0.408 61 M N 2.940 122.536 119.600 -0.006 0.000 2.238 61 M HA -0.017 4.462 4.480 -0.001 0.000 0.350 61 M C 1.539 177.839 176.300 0.000 0.000 1.321 61 M CA 0.228 55.538 55.300 0.016 0.000 1.097 61 M CB 0.362 32.968 32.600 0.010 0.000 1.713 61 M HN 0.513 nan 8.290 nan 0.000 0.455 62 H N 3.117 122.182 119.070 -0.008 0.000 2.299 62 H HA 0.034 4.589 4.556 -0.002 0.000 0.302 62 H C -1.277 174.052 175.328 0.001 0.000 1.078 62 H CA 1.478 57.523 56.048 -0.004 0.000 1.323 62 H CB -0.696 29.062 29.762 -0.005 0.000 1.381 62 H HN 0.466 nan 8.280 nan 0.000 0.498 63 P HA 0.235 nan 4.420 nan 0.000 0.297 63 P C 0.596 177.901 177.300 0.009 0.000 1.319 63 P CA -0.368 62.765 63.100 0.055 0.000 0.810 63 P CB 1.488 33.176 31.700 -0.019 0.000 0.947 64 R N 1.722 122.274 120.500 0.087 0.000 2.105 64 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 64 R C 1.819 178.166 176.300 0.079 0.000 1.135 64 R CA 1.603 57.749 56.100 0.077 0.000 0.967 64 R CB -0.757 29.598 30.300 0.093 0.000 0.861 64 R HN 0.731 nan 8.270 nan 0.000 0.442 65 H N -0.582 118.501 119.070 0.021 0.000 2.551 65 H HA 0.089 4.644 4.556 -0.001 0.000 0.266 65 H C 1.612 176.953 175.328 0.021 0.000 0.977 65 H CA 0.336 56.395 56.048 0.019 0.000 1.163 65 H CB -0.309 29.463 29.762 0.016 0.000 1.381 65 H HN 0.147 nan 8.280 nan 0.000 0.581 66 L N 1.874 122.877 121.223 -0.366 0.000 2.591 66 L HA 0.067 4.406 4.340 -0.001 0.000 0.228 66 L C 0.845 177.663 176.870 -0.087 0.000 1.133 66 L CA -0.001 54.696 54.840 -0.239 0.000 0.880 66 L CB 0.041 41.946 42.059 -0.257 0.000 1.033 66 L HN 0.228 nan 8.230 nan 0.000 0.450 67 S N -0.330 115.343 115.700 -0.045 0.000 2.730 67 S HA 0.662 5.131 4.470 -0.001 0.000 0.284 67 S C -0.512 174.094 174.600 0.010 0.000 1.153 67 S CA -0.722 57.474 58.200 -0.006 0.000 0.995 67 S CB 1.775 64.979 63.200 0.007 0.000 1.058 67 S HN 0.055 nan 8.310 nan 0.000 0.552 68 L N 1.367 122.601 121.223 0.018 0.000 2.341 68 L HA 0.457 4.796 4.340 -0.001 0.000 0.278 68 L C -1.665 175.221 176.870 0.026 0.000 1.005 68 L CA -2.288 52.565 54.840 0.022 0.000 0.818 68 L CB 2.392 44.464 42.059 0.021 0.000 1.259 68 L HN 0.535 nan 8.230 nan 0.000 0.418 69 P HA -0.117 nan 4.420 nan 0.000 0.230 69 P C 0.033 177.344 177.300 0.019 0.000 1.158 69 P CA 1.079 64.192 63.100 0.022 0.000 0.769 69 P CB 0.245 31.957 31.700 0.019 0.000 0.807 70 D N -1.611 118.800 120.400 0.018 0.000 2.490 70 D HA 0.050 4.689 4.640 -0.001 0.000 0.246 70 D C 0.588 176.897 176.300 0.015 0.000 1.196 70 D CA -0.046 53.961 54.000 0.012 0.000 0.812 70 D CB 0.309 41.113 40.800 0.007 0.000 1.191 70 D HN 0.258 nan 8.370 nan 0.000 0.531 71 R N -0.592 119.925 120.500 0.028 0.000 2.692 71 R HA 0.777 5.116 4.340 -0.001 0.000 0.269 71 R C -1.148 175.189 176.300 0.062 0.000 1.030 71 R CA -0.971 55.154 56.100 0.041 0.000 0.882 71 R CB 0.937 31.256 30.300 0.031 0.000 1.250 71 R HN -0.070 nan 8.270 nan 0.000 0.465 72 A N 1.373 124.250 122.820 0.095 0.000 2.386 72 A HA 0.470 4.789 4.320 -0.001 0.000 0.248 72 A C -0.108 177.508 177.584 0.053 0.000 1.082 72 A CA -0.564 51.531 52.037 0.096 0.000 0.789 72 A CB 0.626 19.714 19.000 0.146 0.000 1.025 72 A HN 0.406 nan 8.150 nan 0.000 0.490 73 V N 3.024 122.959 119.914 0.034 0.000 2.465 73 V HA 0.227 4.346 4.120 -0.001 0.000 0.279 73 V C 0.211 176.306 176.094 0.002 0.000 1.045 73 V CA -0.194 62.115 62.300 0.014 0.000 0.938 73 V CB 0.999 32.824 31.823 0.005 0.000 0.986 73 V HN 0.690 nan 8.190 nan 0.000 0.467 74 L N 5.956 127.175 121.223 -0.007 0.000 2.305 74 L HA 0.520 4.859 4.340 -0.001 0.000 0.281 74 L C 0.352 177.191 176.870 -0.052 0.000 1.085 74 L CA -0.268 54.554 54.840 -0.029 0.000 0.813 74 L CB 0.936 42.981 42.059 -0.024 0.000 1.157 74 L HN 0.560 nan 8.230 nan 0.000 0.436 75 R N 2.810 123.253 120.500 -0.094 0.000 2.320 75 R HA 0.517 4.856 4.340 -0.001 0.000 0.319 75 R C -1.251 174.897 176.300 -0.254 0.000 0.969 75 R CA -0.414 55.605 56.100 -0.136 0.000 0.857 75 R CB 1.705 31.934 30.300 -0.118 0.000 1.160 75 R HN 0.319 nan 8.270 nan 0.000 0.491 76 V N 3.339 123.147 119.914 -0.176 0.000 2.513 76 V HA 0.524 4.644 4.120 -0.001 0.000 0.299 76 V C 0.007 176.038 176.094 -0.104 0.000 1.035 76 V CA -0.817 61.376 62.300 -0.178 0.000 0.889 76 V CB 1.945 33.720 31.823 -0.081 0.000 0.988 76 V HN 0.601 nan 8.190 nan 0.000 0.440 77 R N 2.483 122.936 120.500 -0.079 0.000 2.561 77 R HA 0.452 4.791 4.340 -0.001 0.000 0.297 77 R C -2.054 174.357 176.300 0.186 0.000 0.969 77 R CA -0.684 55.481 56.100 0.109 0.000 0.879 77 R CB 2.006 32.465 30.300 0.265 0.000 1.178 77 R HN 0.779 nan 8.270 nan 0.000 0.445 78 Y N 4.393 124.743 120.300 0.084 0.000 2.334 78 Y HA 0.348 4.898 4.550 -0.001 0.000 0.336 78 Y C -1.284 174.701 175.900 0.142 0.000 0.960 78 Y CA -0.428 57.721 58.100 0.082 0.000 1.164 78 Y CB 0.764 39.243 38.460 0.031 0.000 1.155 78 Y HN 0.539 nan 8.280 nan 0.000 0.478 79 H N 7.753 126.611 119.070 -0.354 0.000 2.856 79 H HA 0.412 4.967 4.556 -0.002 0.000 0.355 79 H C -1.519 173.582 175.328 -0.377 0.000 1.079 79 H CA -0.844 55.056 56.048 -0.245 0.000 1.240 79 H CB 1.469 31.178 29.762 -0.087 0.000 1.701 79 H HN 0.813 nan 8.280 nan 0.000 0.527 80 M N 3.752 122.902 119.600 -0.750 0.000 2.180 80 M HA 0.147 4.626 4.480 -0.001 0.000 0.350 80 M C 0.638 176.560 176.300 -0.630 0.000 1.125 80 M CA -0.860 54.100 55.300 -0.568 0.000 1.031 80 M CB 1.596 33.985 32.600 -0.352 0.000 1.623 80 M HN 0.649 nan 8.290 nan 0.000 0.451 81 T N -0.041 114.213 114.554 -0.500 0.000 2.900 81 T HA 0.195 4.544 4.350 -0.001 0.000 0.307 81 T C -2.107 172.272 174.700 -0.536 0.000 1.065 81 T CA -1.276 60.474 62.100 -0.583 0.000 1.105 81 T CB 0.410 68.708 68.868 -0.949 0.000 0.979 81 T HN 0.413 nan 8.240 nan 0.000 0.544 82 P HA 0.073 nan 4.420 nan 0.000 0.230 82 P C 0.530 177.780 177.300 -0.083 0.000 1.158 82 P CA 0.523 63.514 63.100 -0.182 0.000 0.769 82 P CB -0.206 31.472 31.700 -0.036 0.000 0.807 83 F N -2.766 117.169 119.950 -0.024 0.000 2.654 83 F HA 0.382 4.909 4.527 -0.001 0.000 0.303 83 F C 1.368 177.157 175.800 -0.018 0.000 1.099 83 F CA -0.316 57.674 58.000 -0.016 0.000 1.270 83 F CB -1.209 37.786 39.000 -0.008 0.000 1.024 83 F HN -0.199 nan 8.300 nan 0.000 0.548 84 S N -0.852 114.773 115.700 -0.125 0.000 2.528 84 S HA 0.102 4.572 4.470 -0.001 0.000 0.219 84 S C 0.805 175.397 174.600 -0.013 0.000 0.985 84 S CA 0.478 58.640 58.200 -0.063 0.000 0.914 84 S CB -1.042 62.053 63.200 -0.177 0.000 0.776 84 S HN 0.406 nan 8.310 nan 0.000 0.526 85 T N -0.808 113.741 114.554 -0.010 0.000 2.938 85 T HA 0.490 4.840 4.350 -0.001 0.000 0.285 85 T C -0.078 174.639 174.700 0.027 0.000 1.028 85 T CA -0.699 61.402 62.100 0.001 0.000 1.005 85 T CB 1.111 69.968 68.868 -0.018 0.000 1.157 85 T HN -0.167 nan 8.240 nan 0.000 0.550 86 D N 0.261 120.675 120.400 0.023 0.000 2.162 86 D HA 0.042 4.681 4.640 -0.001 0.000 0.203 86 D C 0.411 176.728 176.300 0.028 0.000 0.967 86 D CA 1.048 55.065 54.000 0.030 0.000 0.840 86 D CB 0.274 41.091 40.800 0.028 0.000 0.972 86 D HN 0.623 nan 8.370 nan 0.000 0.482 87 E N 0.798 121.009 120.200 0.019 0.000 2.191 87 E HA 0.268 4.617 4.350 -0.001 0.000 0.278 87 E C -0.220 176.389 176.600 0.016 0.000 0.972 87 E CA -0.941 55.470 56.400 0.018 0.000 0.804 87 E CB 1.912 31.619 29.700 0.011 0.000 1.110 87 E HN -0.151 nan 8.360 nan 0.000 0.394 88 R N 2.479 122.993 120.500 0.023 0.000 2.494 88 R HA -0.108 4.231 4.340 -0.001 0.000 0.291 88 R C -0.661 175.640 176.300 0.002 0.000 0.953 88 R CA 0.431 56.545 56.100 0.024 0.000 1.098 88 R CB 0.137 30.456 30.300 0.032 0.000 0.911 88 R HN 0.091 nan 8.270 nan 0.000 0.407 89 K N 3.718 124.106 120.400 -0.020 0.000 2.213 89 K HA 0.211 4.530 4.320 -0.001 0.000 0.270 89 K C -0.738 175.838 176.600 -0.041 0.000 1.002 89 K CA -0.660 55.602 56.287 -0.042 0.000 0.868 89 K CB 0.876 33.328 32.500 -0.080 0.000 1.093 89 K HN 0.620 nan 8.250 nan 0.000 0.454 90 N N 5.653 124.340 118.700 -0.022 0.000 2.411 90 N HA -0.007 4.732 4.740 -0.001 0.000 0.265 90 N C -1.717 173.788 175.510 -0.008 0.000 1.266 90 N CA -1.295 51.752 53.050 -0.005 0.000 0.889 90 N CB 0.881 39.371 38.487 0.005 0.000 1.069 90 N HN 0.455 nan 8.380 nan 0.000 0.476 91 P HA -0.041 nan 4.420 nan 0.000 0.223 91 P C -0.120 177.308 177.300 0.214 0.000 1.151 91 P CA 0.450 63.605 63.100 0.091 0.000 0.787 91 P CB 0.031 31.796 31.700 0.108 0.000 0.788 92 A N 1.881 124.766 122.820 0.108 0.000 2.546 92 A HA 0.258 4.577 4.320 -0.001 0.000 0.243 92 A C -2.059 175.590 177.584 0.108 0.000 1.063 92 A CA -0.845 51.248 52.037 0.094 0.000 0.757 92 A CB -1.191 17.838 19.000 0.049 0.000 0.991 92 A HN 0.091 nan 8.150 nan 0.000 0.503 93 P HA 0.090 nan 4.420 nan 0.000 0.262 93 P C 0.191 177.539 177.300 0.081 0.000 1.199 93 P CA 0.309 63.492 63.100 0.138 0.000 0.763 93 P CB 0.573 32.350 31.700 0.129 0.000 0.790 94 S N 3.566 119.307 115.700 0.069 0.000 2.655 94 S HA 0.268 4.737 4.470 -0.001 0.000 0.265 94 S C 1.313 175.935 174.600 0.038 0.000 1.240 94 S CA -0.614 57.611 58.200 0.041 0.000 0.986 94 S CB 0.975 64.192 63.200 0.027 0.000 0.985 94 S HN 0.313 nan 8.310 nan 0.000 0.562 95 R N 0.225 120.737 120.500 0.019 0.000 2.120 95 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 95 R C 2.568 178.868 176.300 0.000 0.000 1.123 95 R CA 1.507 57.612 56.100 0.009 0.000 0.975 95 R CB -0.422 29.878 30.300 -0.001 0.000 0.866 95 R HN 0.732 nan 8.270 nan 0.000 0.446 96 R N 1.597 122.097 120.500 -0.001 0.000 2.073 96 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 96 R C 1.788 178.073 176.300 -0.025 0.000 1.134 96 R CA 1.749 57.835 56.100 -0.023 0.000 0.952 96 R CB 0.014 30.305 30.300 -0.015 0.000 0.850 96 R HN 0.263 nan 8.270 nan 0.000 0.433 97 E N 0.087 120.327 120.200 0.067 0.000 2.110 97 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 97 E C 2.009 178.675 176.600 0.111 0.000 0.988 97 E CA 1.469 57.980 56.400 0.185 0.000 0.804 97 E CB -0.087 29.773 29.700 0.267 0.000 0.745 97 E HN 0.419 nan 8.360 nan 0.000 0.458 98 I N 1.129 121.738 120.570 0.065 0.000 2.226 98 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 98 I C 2.628 178.745 176.117 -0.000 0.000 1.100 98 I CA 1.086 62.411 61.300 0.042 0.000 1.374 98 I CB -0.189 37.831 38.000 0.034 0.000 1.057 98 I HN 0.140 nan 8.210 nan 0.000 0.413 99 E N 1.427 121.608 120.200 -0.031 0.000 2.031 99 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 99 E C 2.349 178.888 176.600 -0.101 0.000 0.994 99 E CA 1.331 57.696 56.400 -0.059 0.000 0.800 99 E CB -0.043 29.615 29.700 -0.069 0.000 0.752 99 E HN 0.450 nan 8.360 nan 0.000 0.447 100 L N 0.618 121.727 121.223 -0.190 0.000 2.201 100 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 100 L C 2.612 179.365 176.870 -0.195 0.000 1.105 100 L CA 0.680 55.325 54.840 -0.325 0.000 0.775 100 L CB -0.266 41.311 42.059 -0.805 0.000 0.913 100 L HN 0.101 nan 8.230 nan 0.000 0.440 101 S N -0.132 115.532 115.700 -0.059 0.000 2.382 101 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 101 S C 1.992 176.590 174.600 -0.003 0.000 1.027 101 S CA 1.384 59.607 58.200 0.037 0.000 0.991 101 S CB -0.101 63.153 63.200 0.090 0.000 0.823 101 S HN 0.365 nan 8.310 nan 0.000 0.469 102 K N 1.153 121.540 120.400 -0.020 0.000 2.031 102 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 102 K C 1.964 178.548 176.600 -0.028 0.000 1.049 102 K CA 1.078 57.353 56.287 -0.020 0.000 0.939 102 K CB -0.233 32.256 32.500 -0.018 0.000 0.717 102 K HN 0.155 nan 8.250 nan 0.000 0.438 103 V N 1.815 121.701 119.914 -0.046 0.000 2.392 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 103 V C 2.265 178.336 176.094 -0.039 0.000 1.059 103 V CA 1.762 64.034 62.300 -0.046 0.000 1.051 103 V CB -0.349 31.431 31.823 -0.071 0.000 0.658 103 V HN 0.329 nan 8.190 nan 0.000 0.455 104 I N -0.769 119.774 120.570 -0.045 0.000 2.353 104 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 104 I C 2.721 178.829 176.117 -0.015 0.000 1.119 104 I CA 1.200 62.485 61.300 -0.025 0.000 1.417 104 I CB -0.417 37.581 38.000 -0.003 0.000 1.078 104 I HN 0.189 nan 8.210 nan 0.000 0.421 105 R N 1.380 121.870 120.500 -0.016 0.000 2.083 105 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 105 R C 2.033 178.326 176.300 -0.011 0.000 1.137 105 R CA 1.808 57.897 56.100 -0.017 0.000 0.951 105 R CB -0.164 30.124 30.300 -0.020 0.000 0.851 105 R HN 0.394 nan 8.270 nan 0.000 0.434 106 E N -0.272 119.923 120.200 -0.009 0.000 2.204 106 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 106 E C 1.873 178.475 176.600 0.003 0.000 0.990 106 E CA 0.911 57.310 56.400 -0.002 0.000 0.821 106 E CB -0.033 29.666 29.700 -0.002 0.000 0.750 106 E HN 0.454 nan 8.360 nan 0.000 0.477 107 A N 1.135 123.955 122.820 0.000 0.000 1.877 107 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 107 A C 2.117 179.704 177.584 0.005 0.000 1.186 107 A CA 1.056 53.096 52.037 0.004 0.000 0.620 107 A CB -0.506 18.492 19.000 -0.004 0.000 0.822 107 A HN 0.148 nan 8.150 nan 0.000 0.443 108 L N -0.406 120.817 121.223 0.001 0.000 2.395 108 L HA -0.048 4.291 4.340 -0.001 0.000 0.218 108 L C 2.164 179.040 176.870 0.009 0.000 1.130 108 L CA 0.396 55.239 54.840 0.004 0.000 0.826 108 L CB -0.344 41.713 42.059 -0.003 0.000 0.941 108 L HN 0.359 nan 8.230 nan 0.000 0.451 109 E N 0.197 120.402 120.200 0.007 0.000 2.265 109 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 109 E C 2.147 178.756 176.600 0.015 0.000 0.996 109 E CA 1.517 57.923 56.400 0.011 0.000 0.832 109 E CB 0.026 29.730 29.700 0.008 0.000 0.756 109 E HN 0.550 nan 8.360 nan 0.000 0.491 110 S N -0.732 114.977 115.700 0.015 0.000 2.548 110 S HA 0.316 4.786 4.470 -0.001 0.000 0.215 110 S C 1.726 176.336 174.600 0.018 0.000 0.976 110 S CA 0.314 58.523 58.200 0.016 0.000 0.908 110 S CB 0.713 63.922 63.200 0.015 0.000 0.781 110 S HN 0.214 nan 8.310 nan 0.000 0.519 111 A N 1.315 124.148 122.820 0.021 0.000 1.984 111 A HA 0.544 4.863 4.320 -0.001 0.000 0.203 111 A C 0.749 178.355 177.584 0.036 0.000 1.292 111 A CA 0.138 52.191 52.037 0.027 0.000 0.782 111 A CB -0.235 18.781 19.000 0.027 0.000 0.924 111 A HN 0.327 nan 8.150 nan 0.000 0.475 112 V N 2.230 122.167 119.914 0.038 0.000 2.479 112 V HA 0.096 4.215 4.120 -0.001 0.000 0.281 112 V C 0.056 176.188 176.094 0.063 0.000 1.031 112 V CA 0.143 62.476 62.300 0.055 0.000 1.038 112 V CB 0.527 32.380 31.823 0.050 0.000 0.981 112 V HN 0.410 nan 8.190 nan 0.000 0.478 113 L N 6.360 127.629 121.223 0.077 0.000 2.415 113 L HA 0.074 4.413 4.340 -0.001 0.000 0.269 113 L C 1.360 178.282 176.870 0.086 0.000 1.244 113 L CA -0.156 54.719 54.840 0.059 0.000 1.113 113 L CB 0.314 42.395 42.059 0.037 0.000 1.352 113 L HN 0.783 nan 8.230 nan 0.000 0.433 114 V N -1.311 118.651 119.914 0.079 0.000 2.970 114 V HA -0.137 3.982 4.120 -0.001 0.000 0.260 114 V C 1.769 177.904 176.094 0.068 0.000 1.100 114 V CA 1.017 63.383 62.300 0.110 0.000 1.122 114 V CB -0.482 31.387 31.823 0.077 0.000 0.721 114 V HN 0.653 nan 8.190 nan 0.000 0.483 115 E N 1.219 121.421 120.200 0.005 0.000 2.265 115 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 115 E C 1.780 178.312 176.600 -0.113 0.000 0.996 115 E CA 0.989 57.368 56.400 -0.035 0.000 0.832 115 E CB -0.469 29.208 29.700 -0.038 0.000 0.756 115 E HN 0.485 nan 8.360 nan 0.000 0.491 116 L N -0.776 120.305 121.223 -0.236 0.000 2.291 116 L HA 0.012 4.352 4.340 -0.001 0.000 0.214 116 L C 0.267 176.677 176.870 -0.767 0.000 1.120 116 L CA 1.161 55.658 54.840 -0.572 0.000 0.799 116 L CB -0.054 41.493 42.059 -0.854 0.000 0.925 116 L HN 0.080 nan 8.230 nan 0.000 0.446 117 F N 0.314 120.269 119.950 0.008 0.000 2.523 117 F HA 0.355 4.881 4.527 -0.001 0.000 0.322 117 F C -2.113 173.692 175.800 0.008 0.000 1.361 117 F CA -2.286 55.720 58.000 0.009 0.000 1.151 117 F CB 0.024 39.031 39.000 0.011 0.000 1.391 117 F HN -0.124 nan 8.300 nan 0.000 0.566 118 P HA 0.063 nan 4.420 nan 0.000 0.269 118 P C 0.461 177.806 177.300 0.076 0.000 1.209 118 P CA 0.164 63.306 63.100 0.070 0.000 0.776 118 P CB 0.929 32.647 31.700 0.030 0.000 0.876 119 R N -2.126 118.409 120.500 0.058 0.000 3.954 119 R HA -0.099 4.240 4.340 -0.001 0.000 0.422 119 R C 0.695 177.024 176.300 0.048 0.000 1.091 119 R CA 1.574 57.702 56.100 0.046 0.000 1.168 119 R CB -2.760 27.564 30.300 0.039 0.000 1.752 119 R HN 0.809 nan 8.270 nan 0.000 0.547 120 T N -3.093 111.501 114.554 0.067 0.000 2.870 120 T HA 0.866 5.216 4.350 -0.001 0.000 0.277 120 T C -0.164 174.558 174.700 0.037 0.000 1.000 120 T CA -0.155 61.977 62.100 0.052 0.000 0.982 120 T CB 2.696 71.603 68.868 0.066 0.000 1.249 120 T HN 0.333 nan 8.240 nan 0.000 0.589 121 A N 0.522 123.352 122.820 0.018 0.000 2.374 121 A HA 0.747 5.067 4.320 -0.001 0.000 0.305 121 A C -0.822 176.757 177.584 -0.008 0.000 1.053 121 A CA -0.969 51.075 52.037 0.011 0.000 0.726 121 A CB 0.788 19.802 19.000 0.023 0.000 1.229 121 A HN 0.845 nan 8.150 nan 0.000 0.431 122 I N 2.320 122.878 120.570 -0.020 0.000 2.355 122 I HA 0.287 4.456 4.170 -0.001 0.000 0.288 122 I C -1.077 175.007 176.117 -0.054 0.000 0.999 122 I CA -0.557 60.720 61.300 -0.038 0.000 1.163 122 I CB 1.797 39.765 38.000 -0.052 0.000 1.316 122 I HN 0.490 nan 8.210 nan 0.000 0.454 123 D N 6.260 126.642 120.400 -0.030 0.000 2.233 123 D HA 0.451 5.090 4.640 -0.001 0.000 0.240 123 D C -0.623 175.544 176.300 -0.221 0.000 1.074 123 D CA -0.074 53.838 54.000 -0.147 0.000 0.838 123 D CB 2.376 43.224 40.800 0.080 0.000 1.124 123 D HN 0.041 nan 8.370 nan 0.000 0.475 124 V N 3.421 123.048 119.914 -0.480 0.000 2.409 124 V HA 0.429 4.548 4.120 -0.001 0.000 0.290 124 V C -0.751 175.053 176.094 -0.483 0.000 1.017 124 V CA -0.785 61.323 62.300 -0.320 0.000 0.841 124 V CB 0.661 32.386 31.823 -0.164 0.000 1.003 124 V HN 0.335 nan 8.190 nan 0.000 0.426 125 F N 1.930 121.911 119.950 0.052 0.000 2.495 125 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 125 F C 0.537 176.354 175.800 0.030 0.000 1.103 125 F CA -0.495 57.534 58.000 0.048 0.000 0.949 125 F CB 2.486 41.524 39.000 0.064 0.000 1.142 125 F HN 0.342 nan 8.300 nan 0.000 0.457 126 T N 2.177 116.846 114.554 0.192 0.000 2.881 126 T HA 0.395 4.744 4.350 -0.001 0.000 0.290 126 T C -0.901 173.816 174.700 0.028 0.000 1.000 126 T CA -0.958 61.195 62.100 0.089 0.000 0.978 126 T CB 1.845 70.744 68.868 0.053 0.000 0.997 126 T HN 0.305 nan 8.240 nan 0.000 0.443 127 E N 1.965 122.168 120.200 0.004 0.000 2.183 127 E HA 0.460 4.809 4.350 -0.001 0.000 0.271 127 E C -0.757 175.777 176.600 -0.111 0.000 0.919 127 E CA -0.847 55.521 56.400 -0.053 0.000 0.781 127 E CB 2.410 32.109 29.700 -0.002 0.000 1.140 127 E HN 0.445 nan 8.360 nan 0.000 0.402 128 I N 3.508 123.950 120.570 -0.213 0.000 2.297 128 I HA 0.060 4.229 4.170 -0.001 0.000 0.291 128 I C 1.306 177.329 176.117 -0.156 0.000 1.033 128 I CA 0.223 61.415 61.300 -0.179 0.000 1.253 128 I CB 0.588 38.442 38.000 -0.243 0.000 1.396 128 I HN 0.425 nan 8.210 nan 0.000 0.476 129 L N 4.746 125.930 121.223 -0.065 0.000 2.307 129 L HA 0.200 4.539 4.340 -0.001 0.000 0.211 129 L C 0.437 177.324 176.870 0.028 0.000 1.099 129 L CA 0.498 55.331 54.840 -0.012 0.000 0.816 129 L CB -0.293 41.811 42.059 0.075 0.000 0.952 129 L HN 0.560 nan 8.230 nan 0.000 0.455 130 Q N -0.234 119.576 119.800 0.016 0.000 2.268 130 Q HA 0.649 4.988 4.340 -0.001 0.000 0.266 130 Q C -1.249 174.760 176.000 0.015 0.000 1.006 130 Q CA -0.347 55.476 55.803 0.032 0.000 0.824 130 Q CB 2.900 31.672 28.738 0.057 0.000 1.306 130 Q HN 0.174 nan 8.270 nan 0.000 0.424 131 A N 1.757 124.583 122.820 0.009 0.000 2.337 131 A HA 0.680 5.000 4.320 -0.001 0.000 0.329 131 A C -0.699 176.899 177.584 0.023 0.000 1.146 131 A CA -0.273 51.772 52.037 0.013 0.000 0.800 131 A CB 0.943 19.943 19.000 -0.000 0.000 1.220 131 A HN 0.800 nan 8.150 nan 0.000 0.472 132 D N 0.124 120.540 120.400 0.028 0.000 3.629 132 D HA 0.459 5.098 4.640 -0.001 0.000 0.306 132 D C -0.377 175.937 176.300 0.024 0.000 1.431 132 D CA 1.155 55.171 54.000 0.027 0.000 0.748 132 D CB 0.266 41.087 40.800 0.034 0.000 1.315 132 D HN 1.647 nan 8.370 nan 0.000 0.667 133 A N -0.359 122.472 122.820 0.017 0.000 2.434 133 A HA 0.352 4.671 4.320 -0.001 0.000 0.686 133 A C 1.368 178.960 177.584 0.013 0.000 0.138 133 A CA 0.920 52.963 52.037 0.009 0.000 0.027 133 A CB -1.169 17.832 19.000 0.002 0.000 3.972 133 A HN 1.447 nan 8.150 nan 0.000 0.548 134 G N 0.724 109.526 108.800 0.004 0.000 2.179 134 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.220 134 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.220 134 G C 1.404 176.309 174.900 0.009 0.000 0.990 134 G CA 1.160 46.258 45.100 -0.004 0.000 0.646 134 G HN 2.098 nan 8.290 nan 0.000 0.517 135 S N 0.609 116.338 115.700 0.048 0.000 2.380 135 S HA -0.214 4.255 4.470 -0.001 0.000 0.229 135 S C 2.373 177.071 174.600 0.164 0.000 1.043 135 S CA 2.033 60.299 58.200 0.110 0.000 1.038 135 S CB -0.305 63.002 63.200 0.178 0.000 0.872 135 S HN 0.944 nan 8.310 nan 0.000 0.456 136 R N 1.035 121.589 120.500 0.090 0.000 2.148 136 R HA 0.030 4.369 4.340 -0.001 0.000 0.227 136 R C 1.860 178.148 176.300 -0.019 0.000 1.103 136 R CA 1.227 57.332 56.100 0.008 0.000 0.983 136 R CB -0.518 29.688 30.300 -0.157 0.000 0.874 136 R HN 0.346 nan 8.270 nan 0.000 0.451 137 L N 0.638 121.828 121.223 -0.054 0.000 2.168 137 L HA 0.027 4.366 4.340 -0.001 0.000 0.203 137 L C 2.432 179.183 176.870 -0.198 0.000 1.078 137 L CA 0.207 54.980 54.840 -0.111 0.000 0.780 137 L CB -0.124 41.868 42.059 -0.111 0.000 0.939 137 L HN -0.059 nan 8.230 nan 0.000 0.451 138 V N -0.839 118.963 119.914 -0.188 0.000 2.343 138 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 138 V C 2.723 178.698 176.094 -0.197 0.000 1.051 138 V CA 2.079 64.193 62.300 -0.309 0.000 1.036 138 V CB -0.576 31.196 31.823 -0.085 0.000 0.654 138 V HN 0.495 nan 8.190 nan 0.000 0.451 139 S N 0.023 115.703 115.700 -0.034 0.000 2.370 139 S HA -0.208 4.262 4.470 -0.001 0.000 0.226 139 S C 1.950 176.553 174.600 0.004 0.000 1.033 139 S CA 2.069 60.291 58.200 0.037 0.000 1.011 139 S CB -0.357 62.960 63.200 0.195 0.000 0.852 139 S HN 0.450 nan 8.310 nan 0.000 0.457 140 L N 1.062 122.266 121.223 -0.033 0.000 2.109 140 L HA 0.188 4.527 4.340 -0.001 0.000 0.207 140 L C 2.271 179.095 176.870 -0.077 0.000 1.086 140 L CA 1.830 56.644 54.840 -0.043 0.000 0.760 140 L CB -0.635 41.393 42.059 -0.051 0.000 0.910 140 L HN 0.376 nan 8.230 nan 0.000 0.437 141 M N -1.031 118.456 119.600 -0.189 0.000 2.200 141 M HA -0.078 4.401 4.480 -0.001 0.000 0.265 141 M C 2.260 178.527 176.300 -0.056 0.000 1.066 141 M CA 1.400 56.566 55.300 -0.222 0.000 1.127 141 M CB -0.454 31.763 32.600 -0.639 0.000 1.379 141 M HN 0.433 nan 8.290 nan 0.000 0.420 142 A N 0.580 123.377 122.820 -0.037 0.000 1.902 142 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 142 A C 2.366 179.993 177.584 0.073 0.000 1.181 142 A CA 1.869 53.978 52.037 0.119 0.000 0.623 142 A CB -0.872 18.201 19.000 0.121 0.000 0.818 142 A HN 0.474 nan 8.150 nan 0.000 0.443 143 A N -0.707 122.132 122.820 0.032 0.000 1.865 143 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 143 A C 2.498 180.095 177.584 0.022 0.000 1.191 143 A CA 2.299 54.348 52.037 0.020 0.000 0.623 143 A CB -1.192 17.811 19.000 0.006 0.000 0.826 143 A HN 0.584 nan 8.150 nan 0.000 0.444 144 S N -0.494 115.222 115.700 0.026 0.000 2.365 144 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 144 S C 1.931 176.564 174.600 0.054 0.000 1.039 144 S CA 1.799 60.022 58.200 0.039 0.000 1.033 144 S CB -0.529 62.700 63.200 0.047 0.000 0.887 144 S HN 0.460 nan 8.310 nan 0.000 0.447 145 L N 0.886 122.154 121.223 0.076 0.000 2.109 145 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 145 L C 2.941 179.841 176.870 0.049 0.000 1.086 145 L CA 1.041 55.929 54.840 0.080 0.000 0.760 145 L CB -0.697 41.437 42.059 0.124 0.000 0.910 145 L HN 0.387 nan 8.230 nan 0.000 0.437 146 A N 0.342 123.186 122.820 0.041 0.000 1.908 146 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 146 A C 2.275 179.855 177.584 -0.007 0.000 1.181 146 A CA 1.568 53.611 52.037 0.010 0.000 0.627 146 A CB -0.776 18.226 19.000 0.004 0.000 0.818 146 A HN 0.354 nan 8.150 nan 0.000 0.445 147 L N -0.948 120.276 121.223 0.000 0.000 2.083 147 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 147 L C 3.020 179.895 176.870 0.008 0.000 1.083 147 L CA 1.045 55.883 54.840 -0.003 0.000 0.752 147 L CB -0.376 41.686 42.059 0.006 0.000 0.899 147 L HN 0.450 nan 8.230 nan 0.000 0.433 148 A N -0.633 122.200 122.820 0.022 0.000 1.929 148 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 148 A C 1.905 179.498 177.584 0.016 0.000 1.176 148 A CA 1.597 53.650 52.037 0.027 0.000 0.628 148 A CB -0.493 18.529 19.000 0.037 0.000 0.816 148 A HN 0.386 nan 8.150 nan 0.000 0.444 149 D N -0.570 119.835 120.400 0.009 0.000 2.392 149 D HA 0.121 4.760 4.640 -0.001 0.000 0.228 149 D C 1.310 177.603 176.300 -0.011 0.000 1.003 149 D CA 1.027 55.027 54.000 0.000 0.000 0.917 149 D CB -0.021 40.777 40.800 -0.003 0.000 0.890 149 D HN 0.344 nan 8.370 nan 0.000 0.532 150 A N -1.142 121.670 122.820 -0.014 0.000 2.419 150 A HA 0.536 4.855 4.320 -0.001 0.000 0.233 150 A C 1.682 179.260 177.584 -0.008 0.000 1.217 150 A CA 0.463 52.485 52.037 -0.024 0.000 0.944 150 A CB 0.052 19.024 19.000 -0.048 0.000 1.025 150 A HN 0.289 nan 8.150 nan 0.000 0.524 151 G N 0.021 108.827 108.800 0.009 0.000 2.176 151 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.252 151 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.252 151 G C 0.008 174.936 174.900 0.047 0.000 1.024 151 G CA 0.371 45.488 45.100 0.029 0.000 0.755 151 G HN 0.480 nan 8.290 nan 0.000 0.507 152 I N 2.365 122.956 120.570 0.035 0.000 2.363 152 I HA 0.216 4.385 4.170 -0.001 0.000 0.292 152 I C -1.400 174.782 176.117 0.108 0.000 1.075 152 I CA -2.049 59.292 61.300 0.067 0.000 1.333 152 I CB 0.858 38.862 38.000 0.006 0.000 1.415 152 I HN -0.070 nan 8.210 nan 0.000 0.502 153 P HA 0.055 nan 4.420 nan 0.000 0.262 153 P C -0.776 176.583 177.300 0.100 0.000 1.182 153 P CA 0.512 63.683 63.100 0.118 0.000 0.761 153 P CB 0.460 32.231 31.700 0.118 0.000 0.795 154 M N 2.260 121.903 119.600 0.072 0.000 2.433 154 M HA 0.307 4.786 4.480 -0.001 0.000 0.290 154 M C 1.390 177.722 176.300 0.053 0.000 1.173 154 M CA -0.758 54.578 55.300 0.061 0.000 0.905 154 M CB 3.002 35.637 32.600 0.060 0.000 1.692 154 M HN 0.175 nan 8.290 nan 0.000 0.462 155 R N 0.547 121.074 120.500 0.044 0.000 2.105 155 R HA -0.094 4.245 4.340 -0.001 0.000 0.239 155 R C -0.179 176.150 176.300 0.048 0.000 1.135 155 R CA 1.437 57.559 56.100 0.038 0.000 0.967 155 R CB 0.098 30.414 30.300 0.026 0.000 0.861 155 R HN 0.622 nan 8.270 nan 0.000 0.442 156 D N -2.499 117.936 120.400 0.058 0.000 2.766 156 D HA 0.119 4.758 4.640 -0.001 0.000 0.244 156 D C -1.144 175.217 176.300 0.102 0.000 1.198 156 D CA -0.485 53.568 54.000 0.087 0.000 0.739 156 D CB 0.686 41.518 40.800 0.053 0.000 1.379 156 D HN -0.163 nan 8.370 nan 0.000 0.437 157 L N 1.479 122.811 121.223 0.182 0.000 2.482 157 L HA 0.315 4.654 4.340 -0.001 0.000 0.273 157 L C 0.393 177.344 176.870 0.135 0.000 1.228 157 L CA -0.044 54.910 54.840 0.191 0.000 0.827 157 L CB 0.238 42.471 42.059 0.291 0.000 1.099 157 L HN 0.377 nan 8.230 nan 0.000 0.494 158 I N 1.779 122.407 120.570 0.097 0.000 2.355 158 I HA 0.427 4.596 4.170 -0.001 0.000 0.288 158 I C 0.001 176.148 176.117 0.050 0.000 0.999 158 I CA -0.162 61.161 61.300 0.038 0.000 1.163 158 I CB 1.608 39.614 38.000 0.011 0.000 1.316 158 I HN 0.602 nan 8.210 nan 0.000 0.454 159 A N 4.758 127.597 122.820 0.033 0.000 2.337 159 A HA 0.951 5.270 4.320 -0.001 0.000 0.329 159 A C -0.162 177.415 177.584 -0.012 0.000 1.146 159 A CA -0.542 51.525 52.037 0.050 0.000 0.800 159 A CB 1.493 20.571 19.000 0.129 0.000 1.220 159 A HN 0.807 nan 8.150 nan 0.000 0.472 160 G N -0.111 108.670 108.800 -0.032 0.000 2.746 160 G HA2 0.670 4.629 3.960 -0.001 0.000 0.297 160 G HA3 0.670 4.629 3.960 -0.001 0.000 0.297 160 G C -1.123 173.745 174.900 -0.052 0.000 1.426 160 G CA 0.024 45.092 45.100 -0.054 0.000 0.989 160 G HN 1.678 nan 8.290 nan 0.000 0.520 161 V N -1.121 118.763 119.914 -0.051 0.000 3.040 161 V HA 0.917 5.036 4.120 -0.001 0.000 0.312 161 V C 0.243 176.296 176.094 -0.069 0.000 1.115 161 V CA -1.152 61.123 62.300 -0.043 0.000 0.998 161 V CB 1.667 33.480 31.823 -0.017 0.000 1.042 161 V HN 1.604 nan 8.190 nan 0.000 0.433 162 A N 2.198 124.983 122.820 -0.058 0.000 2.366 162 A HA 0.688 5.007 4.320 -0.001 0.000 0.322 162 A C -0.129 177.425 177.584 -0.049 0.000 1.397 162 A CA -0.364 51.631 52.037 -0.069 0.000 0.984 162 A CB 0.460 19.427 19.000 -0.056 0.000 1.149 162 A HN 1.222 nan 8.150 nan 0.000 0.540 163 V N 2.821 122.699 119.914 -0.061 0.000 3.133 163 V HA 0.744 4.863 4.120 -0.001 0.000 0.305 163 V C 0.887 176.967 176.094 -0.023 0.000 1.084 163 V CA 1.189 63.469 62.300 -0.033 0.000 1.089 163 V CB 1.614 33.421 31.823 -0.027 0.000 1.073 163 V HN 1.299 nan 8.190 nan 0.000 0.477 164 G N 3.265 112.065 108.800 -0.001 0.000 2.561 164 G HA2 0.519 4.478 3.960 -0.001 0.000 0.310 164 G HA3 0.519 4.478 3.960 -0.001 0.000 0.310 164 G C -1.557 173.358 174.900 0.024 0.000 1.292 164 G CA -0.551 44.555 45.100 0.010 0.000 0.811 164 G HN 0.768 nan 8.290 nan 0.000 0.482 165 K N -0.797 119.621 120.400 0.030 0.000 2.565 165 K HA 0.651 4.970 4.320 -0.001 0.000 0.251 165 K C 0.226 176.851 176.600 0.042 0.000 0.956 165 K CA -0.072 56.237 56.287 0.036 0.000 0.809 165 K CB 1.829 34.354 32.500 0.041 0.000 1.267 165 K HN 0.739 nan 8.250 nan 0.000 0.438 166 A N 2.952 125.798 122.820 0.043 0.000 2.106 166 A HA 0.204 4.523 4.320 -0.001 0.000 0.218 166 A C 0.273 177.887 177.584 0.050 0.000 1.718 166 A CA 0.357 52.425 52.037 0.052 0.000 0.768 166 A CB 0.122 19.151 19.000 0.049 0.000 1.321 166 A HN 0.752 nan 8.150 nan 0.000 0.567 167 D N -0.852 119.571 120.400 0.039 0.000 2.670 167 D HA 0.389 5.028 4.640 -0.001 0.000 0.255 167 D C 0.805 177.122 176.300 0.029 0.000 1.286 167 D CA 0.818 54.838 54.000 0.032 0.000 0.830 167 D CB 0.591 41.405 40.800 0.024 0.000 1.065 167 D HN 0.713 nan 8.370 nan 0.000 0.486 168 G N -0.012 108.807 108.800 0.032 0.000 2.213 168 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.226 168 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.226 168 G C 0.409 175.327 174.900 0.029 0.000 0.992 168 G CA -0.167 44.952 45.100 0.030 0.000 0.632 168 G HN 0.278 nan 8.290 nan 0.000 0.511 169 V N 3.714 123.645 119.914 0.029 0.000 2.385 169 V HA 0.395 4.514 4.120 -0.001 0.000 0.269 169 V C 1.026 177.137 176.094 0.028 0.000 1.043 169 V CA -0.957 61.359 62.300 0.026 0.000 0.906 169 V CB 1.240 33.077 31.823 0.024 0.000 0.995 169 V HN 0.265 nan 8.190 nan 0.000 0.467 170 I N 6.994 127.580 120.570 0.028 0.000 2.587 170 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 170 I C 0.193 176.324 176.117 0.023 0.000 1.134 170 I CA 0.793 62.109 61.300 0.028 0.000 1.410 170 I CB -0.036 37.981 38.000 0.029 0.000 1.392 170 I HN 0.593 nan 8.210 nan 0.000 0.545 171 I N 4.798 125.381 120.570 0.021 0.000 2.828 171 I HA 0.605 4.774 4.170 -0.001 0.000 0.302 171 I C -1.023 175.102 176.117 0.014 0.000 1.101 171 I CA -1.261 60.051 61.300 0.019 0.000 1.031 171 I CB 2.393 40.407 38.000 0.023 0.000 1.231 171 I HN 0.252 nan 8.210 nan 0.000 0.427 172 L N 3.733 124.964 121.223 0.013 0.000 2.307 172 L HA 0.546 4.885 4.340 -0.001 0.000 0.284 172 L C -0.643 176.234 176.870 0.013 0.000 1.023 172 L CA 0.430 55.276 54.840 0.010 0.000 0.810 172 L CB 1.063 43.129 42.059 0.011 0.000 1.231 172 L HN 0.806 nan 8.230 nan 0.000 0.423 173 D N 3.756 124.161 120.400 0.008 0.000 3.729 173 D HA -0.192 4.447 4.640 -0.001 0.000 0.242 173 D C -0.975 175.335 176.300 0.016 0.000 1.091 173 D CA 0.694 54.701 54.000 0.012 0.000 1.096 173 D CB -0.401 40.414 40.800 0.024 0.000 0.901 173 D HN 0.533 nan 8.370 nan 0.000 0.416 174 L N 1.863 123.092 121.223 0.010 0.000 2.453 174 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 174 L C 1.521 178.403 176.870 0.021 0.000 1.182 174 L CA -0.388 54.462 54.840 0.016 0.000 0.858 174 L CB 0.202 42.265 42.059 0.008 0.000 1.120 174 L HN 0.477 nan 8.230 nan 0.000 0.474 175 N N 0.084 118.802 118.700 0.030 0.000 2.448 175 N HA 0.024 4.763 4.740 -0.001 0.000 0.274 175 N C 0.521 176.051 175.510 0.033 0.000 1.239 175 N CA -0.550 52.520 53.050 0.034 0.000 0.982 175 N CB 0.444 38.955 38.487 0.040 0.000 1.199 175 N HN 0.371 nan 8.380 nan 0.000 0.576 176 E N -1.108 119.113 120.200 0.035 0.000 2.077 176 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 176 E C 1.453 178.078 176.600 0.042 0.000 0.989 176 E CA 2.041 58.457 56.400 0.027 0.000 0.800 176 E CB -1.211 28.508 29.700 0.030 0.000 0.746 176 E HN 0.715 nan 8.360 nan 0.000 0.452 177 T N 0.421 115.027 114.554 0.086 0.000 2.788 177 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 177 T C 1.793 176.591 174.700 0.164 0.000 1.044 177 T CA 1.611 63.811 62.100 0.167 0.000 1.139 177 T CB -0.295 68.668 68.868 0.160 0.000 0.867 177 T HN 0.463 nan 8.240 nan 0.000 0.454 178 E N 0.544 120.802 120.200 0.097 0.000 2.107 178 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 178 E C 2.108 178.735 176.600 0.045 0.000 0.982 178 E CA 0.683 57.131 56.400 0.080 0.000 0.809 178 E CB -0.038 29.695 29.700 0.055 0.000 0.756 178 E HN 0.312 nan 8.360 nan 0.000 0.459 179 D N 0.528 120.934 120.400 0.009 0.000 2.097 179 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 179 D C 2.110 178.357 176.300 -0.088 0.000 0.989 179 D CA 1.872 55.853 54.000 -0.033 0.000 0.827 179 D CB 0.167 40.943 40.800 -0.040 0.000 0.966 179 D HN 0.157 nan 8.370 nan 0.000 0.456 180 M N -3.279 116.230 119.600 -0.152 0.000 2.541 180 M HA 0.230 4.709 4.480 -0.001 0.000 0.252 180 M C 1.273 177.195 176.300 -0.630 0.000 1.125 180 M CA 0.314 55.369 55.300 -0.409 0.000 1.091 180 M CB -1.421 30.878 32.600 -0.501 0.000 1.420 180 M HN 0.317 nan 8.290 nan 0.000 0.486 181 W N 0.061 121.363 121.300 0.005 0.000 2.413 181 W HA 0.656 5.315 4.660 -0.001 0.000 0.288 181 W C 1.370 177.892 176.519 0.005 0.000 0.958 181 W CA -0.311 57.037 57.345 0.005 0.000 1.333 181 W CB 0.096 29.560 29.460 0.005 0.000 1.002 181 W HN 0.509 nan 8.180 nan 0.000 0.562 182 G N 0.802 109.707 108.800 0.175 0.000 2.653 182 G HA2 0.129 4.088 3.960 -0.001 0.000 0.265 182 G HA3 0.129 4.088 3.960 -0.001 0.000 0.265 182 G C 0.283 175.232 174.900 0.081 0.000 1.237 182 G CA -0.105 45.063 45.100 0.113 0.000 0.946 182 G HN 0.116 nan 8.290 nan 0.000 0.522 183 E N -0.697 119.541 120.200 0.063 0.000 2.190 183 E HA 0.348 4.697 4.350 -0.001 0.000 0.191 183 E C 1.078 177.698 176.600 0.033 0.000 0.978 183 E CA 0.943 57.373 56.400 0.049 0.000 0.839 183 E CB 0.401 30.129 29.700 0.047 0.000 0.787 183 E HN 0.566 nan 8.360 nan 0.000 0.473 184 A N 0.217 123.056 122.820 0.030 0.000 2.556 184 A HA 0.590 4.909 4.320 -0.001 0.000 0.294 184 A C -1.695 175.896 177.584 0.011 0.000 1.091 184 A CA -0.666 51.384 52.037 0.022 0.000 0.704 184 A CB 1.659 20.680 19.000 0.035 0.000 1.300 184 A HN -0.031 nan 8.150 nan 0.000 0.406 185 D N 1.052 121.451 120.400 -0.002 0.000 2.478 185 D HA 0.370 5.009 4.640 -0.001 0.000 0.240 185 D C -1.343 174.936 176.300 -0.035 0.000 1.364 185 D CA 0.044 54.033 54.000 -0.020 0.000 0.987 185 D CB 0.994 41.777 40.800 -0.029 0.000 1.328 185 D HN 0.508 nan 8.370 nan 0.000 0.584 186 M N 4.952 124.519 119.600 -0.056 0.000 2.016 186 M HA 0.429 4.909 4.480 -0.001 0.000 0.315 186 M C -2.732 173.451 176.300 -0.195 0.000 0.930 186 M CA -1.754 53.478 55.300 -0.113 0.000 0.899 186 M CB 1.714 34.261 32.600 -0.089 0.000 1.401 186 M HN -0.048 nan 8.290 nan 0.000 0.386 187 P HA 0.282 nan 4.420 nan 0.000 0.271 187 P C -1.165 175.941 177.300 -0.324 0.000 1.226 187 P CA 0.320 63.301 63.100 -0.197 0.000 0.765 187 P CB 0.395 32.011 31.700 -0.139 0.000 0.835 188 I N 2.591 122.993 120.570 -0.281 0.000 2.499 188 I HA 0.665 4.834 4.170 -0.001 0.000 0.288 188 I C -0.276 175.768 176.117 -0.121 0.000 1.048 188 I CA -0.682 60.441 61.300 -0.296 0.000 1.062 188 I CB 2.165 39.972 38.000 -0.322 0.000 1.238 188 I HN 0.264 nan 8.210 nan 0.000 0.426 189 A N 7.944 130.729 122.820 -0.059 0.000 2.435 189 A HA 1.027 5.347 4.320 -0.001 0.000 0.304 189 A C -0.646 176.942 177.584 0.007 0.000 1.064 189 A CA -0.561 51.457 52.037 -0.031 0.000 0.727 189 A CB 2.012 20.988 19.000 -0.041 0.000 1.284 189 A HN 0.789 nan 8.150 nan 0.000 0.415 190 M N 0.254 119.844 119.600 -0.016 0.000 2.721 190 M HA 0.608 5.087 4.480 -0.001 0.000 0.271 190 M C -1.507 174.750 176.300 -0.073 0.000 1.259 190 M CA -0.632 54.656 55.300 -0.021 0.000 0.835 190 M CB 1.820 34.412 32.600 -0.013 0.000 1.689 190 M HN 0.444 nan 8.290 nan 0.000 0.470 191 M N 1.857 121.411 119.600 -0.077 0.000 2.435 191 M HA 0.282 4.761 4.480 -0.001 0.000 0.344 191 M C -2.067 174.104 176.300 -0.215 0.000 1.329 191 M CA -1.512 53.714 55.300 -0.123 0.000 1.320 191 M CB 0.449 33.016 32.600 -0.056 0.000 1.309 191 M HN 0.430 nan 8.290 nan 0.000 0.451 192 P HA -0.094 nan 4.420 nan 0.000 0.218 192 P C 0.912 178.014 177.300 -0.330 0.000 1.148 192 P CA 1.248 64.068 63.100 -0.466 0.000 0.822 192 P CB 0.274 31.439 31.700 -0.892 0.000 0.784 193 S N -1.007 114.511 115.700 -0.304 0.000 2.436 193 S HA 0.052 4.521 4.470 -0.001 0.000 0.228 193 S C 1.510 176.078 174.600 -0.052 0.000 1.014 193 S CA 0.821 58.971 58.200 -0.084 0.000 0.950 193 S CB -0.627 62.599 63.200 0.044 0.000 0.784 193 S HN 0.142 nan 8.310 nan 0.000 0.504 194 L N 0.905 122.089 121.223 -0.066 0.000 2.607 194 L HA 0.288 4.627 4.340 -0.001 0.000 0.228 194 L C -0.167 176.676 176.870 -0.045 0.000 1.123 194 L CA -0.133 54.684 54.840 -0.039 0.000 0.890 194 L CB -0.606 41.439 42.059 -0.023 0.000 1.103 194 L HN 0.187 nan 8.230 nan 0.000 0.468 195 N N 0.844 119.501 118.700 -0.072 0.000 2.716 195 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 195 N C -0.369 175.119 175.510 -0.038 0.000 1.033 195 N CA 0.451 53.461 53.050 -0.067 0.000 0.727 195 N CB -0.547 37.903 38.487 -0.062 0.000 0.950 195 N HN 0.341 nan 8.380 nan 0.000 0.541 196 Q N 0.393 120.176 119.800 -0.029 0.000 2.333 196 Q HA 0.367 4.706 4.340 -0.001 0.000 0.268 196 Q C -0.452 175.561 176.000 0.022 0.000 1.007 196 Q CA -0.608 55.195 55.803 0.001 0.000 0.810 196 Q CB 2.112 30.850 28.738 -0.001 0.000 1.264 196 Q HN 0.071 nan 8.270 nan 0.000 0.452 197 V N 2.577 122.531 119.914 0.067 0.000 2.508 197 V HA 0.068 4.187 4.120 -0.001 0.000 0.281 197 V C 1.193 177.348 176.094 0.102 0.000 1.041 197 V CA 0.433 62.809 62.300 0.126 0.000 1.016 197 V CB 1.173 33.145 31.823 0.248 0.000 0.984 197 V HN 0.846 nan 8.190 nan 0.000 0.478 198 T N 4.381 118.985 114.554 0.084 0.000 3.042 198 T HA 0.310 4.659 4.350 -0.001 0.000 0.245 198 T C 0.182 174.922 174.700 0.066 0.000 1.029 198 T CA 0.327 62.460 62.100 0.056 0.000 1.120 198 T CB 0.047 68.930 68.868 0.025 0.000 0.917 198 T HN 0.388 nan 8.240 nan 0.000 0.467 199 L N 1.015 122.286 121.223 0.079 0.000 2.408 199 L HA 0.675 5.014 4.340 -0.001 0.000 0.268 199 L C -2.015 174.935 176.870 0.133 0.000 0.986 199 L CA -0.998 53.884 54.840 0.071 0.000 0.820 199 L CB 2.171 44.230 42.059 0.001 0.000 1.303 199 L HN 0.145 nan 8.230 nan 0.000 0.411 200 F N 3.678 123.629 119.950 0.002 0.000 2.787 200 F HA 0.450 4.980 4.527 0.004 0.000 0.340 200 F C -1.007 174.788 175.800 -0.008 0.000 1.232 200 F CA -0.180 57.826 58.000 0.010 0.000 1.051 200 F CB 1.561 40.578 39.000 0.027 0.000 1.330 200 F HN 0.452 nan 8.300 nan 0.000 0.522 201 Q N 4.921 124.756 119.800 0.058 0.000 2.421 201 Q HA 0.688 5.027 4.340 -0.001 0.000 0.280 201 Q C -1.968 174.054 176.000 0.037 0.000 1.085 201 Q CA -1.318 54.532 55.803 0.078 0.000 0.807 201 Q CB 3.628 32.364 28.738 -0.002 0.000 1.405 201 Q HN 0.582 nan 8.270 nan 0.000 0.419 202 L N 1.776 123.041 121.223 0.070 0.000 2.386 202 L HA 0.637 4.976 4.340 -0.001 0.000 0.271 202 L C -1.800 175.076 176.870 0.010 0.000 0.993 202 L CA -0.239 54.627 54.840 0.043 0.000 0.819 202 L CB 2.083 44.199 42.059 0.094 0.000 1.294 202 L HN 0.709 nan 8.230 nan 0.000 0.414 203 N N 3.609 122.307 118.700 -0.003 0.000 2.519 203 N HA 0.787 5.526 4.740 -0.001 0.000 0.286 203 N C -0.281 175.223 175.510 -0.010 0.000 1.079 203 N CA 0.575 53.616 53.050 -0.015 0.000 0.878 203 N CB 1.639 40.108 38.487 -0.031 0.000 1.375 203 N HN 1.077 nan 8.380 nan 0.000 0.514 204 G N 1.198 109.994 108.800 -0.007 0.000 2.348 204 G HA2 0.135 4.094 3.960 -0.001 0.000 0.199 204 G HA3 0.135 4.094 3.960 -0.001 0.000 0.199 204 G C -1.332 173.573 174.900 0.007 0.000 1.235 204 G CA -0.180 44.921 45.100 0.000 0.000 1.264 204 G HN 0.923 nan 8.290 nan 0.000 0.543 205 S N -0.539 115.171 115.700 0.018 0.000 2.543 205 S HA 0.790 5.259 4.470 -0.001 0.000 0.271 205 S C -0.770 173.851 174.600 0.034 0.000 1.148 205 S CA -0.184 58.027 58.200 0.019 0.000 0.914 205 S CB 1.073 64.283 63.200 0.015 0.000 1.096 205 S HN 0.790 nan 8.310 nan 0.000 0.471 206 M N 2.657 122.280 119.600 0.038 0.000 2.465 206 M HA 0.317 4.796 4.480 -0.001 0.000 0.284 206 M C -0.399 175.934 176.300 0.055 0.000 1.212 206 M CA -0.649 54.689 55.300 0.064 0.000 0.910 206 M CB 2.561 35.229 32.600 0.114 0.000 1.725 206 M HN 0.778 nan 8.290 nan 0.000 0.477 207 T N -1.388 113.205 114.554 0.065 0.000 2.899 207 T HA 0.341 4.691 4.350 -0.001 0.000 0.295 207 T C -2.225 172.532 174.700 0.096 0.000 1.033 207 T CA -1.377 60.757 62.100 0.057 0.000 1.084 207 T CB 0.699 69.598 68.868 0.051 0.000 0.979 207 T HN 0.340 nan 8.240 nan 0.000 0.532 208 P HA -0.122 nan 4.420 nan 0.000 0.217 208 P C 0.985 178.404 177.300 0.198 0.000 1.151 208 P CA 1.155 64.320 63.100 0.108 0.000 0.849 208 P CB 0.030 31.758 31.700 0.046 0.000 0.787 209 D N -0.718 119.760 120.400 0.130 0.000 2.084 209 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 209 D C 1.929 178.302 176.300 0.122 0.000 0.985 209 D CA 1.084 55.153 54.000 0.115 0.000 0.826 209 D CB -0.642 40.203 40.800 0.074 0.000 0.978 209 D HN 0.297 nan 8.370 nan 0.000 0.456 210 E N -0.179 120.091 120.200 0.116 0.000 2.118 210 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 210 E C 1.912 178.595 176.600 0.138 0.000 0.992 210 E CA 0.528 56.992 56.400 0.107 0.000 0.804 210 E CB -0.247 29.510 29.700 0.094 0.000 0.741 210 E HN 0.243 nan 8.360 nan 0.000 0.458 211 F N 1.862 121.834 119.950 0.036 0.000 2.091 211 F HA -0.227 4.296 4.527 -0.006 0.000 0.299 211 F C 2.071 177.922 175.800 0.084 0.000 1.103 211 F CA 1.726 59.742 58.000 0.027 0.000 1.228 211 F CB -0.039 38.949 39.000 -0.021 0.000 0.984 211 F HN -0.207 nan 8.300 nan 0.000 0.477 212 R N -0.181 120.277 120.500 -0.069 0.000 2.148 212 R HA -0.076 4.263 4.340 -0.001 0.000 0.223 212 R C 2.223 178.542 176.300 0.032 0.000 1.088 212 R CA 1.312 57.383 56.100 -0.048 0.000 0.985 212 R CB -0.338 30.031 30.300 0.115 0.000 0.880 212 R HN 0.502 nan 8.270 nan 0.000 0.451 213 Q N 0.160 119.980 119.800 0.033 0.000 2.049 213 Q HA -0.037 4.302 4.340 -0.001 0.000 0.198 213 Q C 2.215 178.232 176.000 0.028 0.000 0.971 213 Q CA 1.449 57.271 55.803 0.032 0.000 0.833 213 Q CB -0.097 28.663 28.738 0.037 0.000 0.896 213 Q HN 0.320 nan 8.270 nan 0.000 0.434 214 A N 0.672 123.508 122.820 0.026 0.000 1.969 214 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 214 A C 1.826 179.447 177.584 0.061 0.000 1.169 214 A CA 0.722 52.775 52.037 0.027 0.000 0.635 214 A CB -0.614 18.399 19.000 0.023 0.000 0.810 214 A HN 0.347 nan 8.150 nan 0.000 0.445 215 F N 1.246 121.078 119.950 -0.197 0.000 2.120 215 F HA -0.184 4.339 4.527 -0.007 0.000 0.300 215 F C 2.011 177.743 175.800 -0.114 0.000 1.095 215 F CA 1.758 59.636 58.000 -0.205 0.000 1.249 215 F CB -0.445 38.320 39.000 -0.391 0.000 0.995 215 F HN 0.397 nan 8.300 nan 0.000 0.480 216 D N -0.300 120.096 120.400 -0.006 0.000 2.162 216 D HA -0.136 4.503 4.640 -0.001 0.000 0.203 216 D C 2.355 178.627 176.300 -0.048 0.000 0.967 216 D CA 0.544 54.490 54.000 -0.089 0.000 0.840 216 D CB -0.015 40.746 40.800 -0.065 0.000 0.972 216 D HN 0.300 nan 8.370 nan 0.000 0.482 217 L N 1.195 122.411 121.223 -0.012 0.000 2.046 217 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 217 L C 2.366 179.232 176.870 -0.008 0.000 1.077 217 L CA 1.858 56.694 54.840 -0.006 0.000 0.747 217 L CB -0.744 41.318 42.059 0.005 0.000 0.896 217 L HN -0.023 nan 8.230 nan 0.000 0.432 218 A N -1.330 121.489 122.820 -0.002 0.000 1.902 218 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 218 A C 2.275 179.846 177.584 -0.021 0.000 1.181 218 A CA 1.962 53.994 52.037 -0.008 0.000 0.623 218 A CB -1.084 17.916 19.000 -0.000 0.000 0.818 218 A HN 0.273 nan 8.150 nan 0.000 0.443 219 V N 0.982 120.868 119.914 -0.046 0.000 2.407 219 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 219 V C 2.911 178.977 176.094 -0.046 0.000 1.055 219 V CA 2.339 64.596 62.300 -0.072 0.000 1.049 219 V CB -0.789 30.948 31.823 -0.143 0.000 0.662 219 V HN 0.826 nan 8.190 nan 0.000 0.455 220 K N 0.157 120.537 120.400 -0.034 0.000 2.228 220 K HA 0.121 4.440 4.320 -0.001 0.000 0.202 220 K C 2.179 178.783 176.600 0.006 0.000 1.051 220 K CA 1.029 57.308 56.287 -0.014 0.000 0.960 220 K CB -1.320 31.171 32.500 -0.014 0.000 0.743 220 K HN 0.546 nan 8.250 nan 0.000 0.458 221 G N 0.979 109.782 108.800 0.005 0.000 2.408 221 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.217 221 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.217 221 G C 1.579 176.499 174.900 0.033 0.000 1.150 221 G CA 0.854 45.965 45.100 0.019 0.000 0.776 221 G HN 0.449 nan 8.290 nan 0.000 0.542 222 I N 1.049 121.630 120.570 0.019 0.000 2.179 222 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 222 I C 2.345 178.505 176.117 0.072 0.000 1.088 222 I CA 0.911 62.227 61.300 0.027 0.000 1.357 222 I CB -0.116 37.874 38.000 -0.017 0.000 1.051 222 I HN 0.064 nan 8.210 nan 0.000 0.409 223 N N 0.706 119.440 118.700 0.058 0.000 2.289 223 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 223 N C 1.747 177.341 175.510 0.140 0.000 1.016 223 N CA 1.189 54.307 53.050 0.113 0.000 0.872 223 N CB -0.262 38.263 38.487 0.063 0.000 0.973 223 N HN 0.382 nan 8.380 nan 0.000 0.433 224 I N 0.444 121.070 120.570 0.093 0.000 2.233 224 I HA -0.131 4.039 4.170 -0.001 0.000 0.243 224 I C 1.827 178.000 176.117 0.094 0.000 1.093 224 I CA 0.780 62.126 61.300 0.076 0.000 1.380 224 I CB -0.105 37.926 38.000 0.052 0.000 1.067 224 I HN 0.021 nan 8.210 nan 0.000 0.413 225 I N -0.302 120.342 120.570 0.123 0.000 2.394 225 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 225 I C 2.591 178.826 176.117 0.197 0.000 1.136 225 I CA 1.314 62.712 61.300 0.162 0.000 1.425 225 I CB -0.455 37.657 38.000 0.187 0.000 1.079 225 I HN 0.252 nan 8.210 nan 0.000 0.425 226 Y N 2.386 122.720 120.300 0.058 0.000 2.181 226 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 226 Y C 2.398 178.322 175.900 0.039 0.000 1.146 226 Y CA 1.482 59.611 58.100 0.048 0.000 1.164 226 Y CB -0.460 38.018 38.460 0.029 0.000 0.982 226 Y HN 0.174 nan 8.280 nan 0.000 0.515 227 N N 0.376 119.055 118.700 -0.035 0.000 2.166 227 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 227 N C 1.903 177.358 175.510 -0.091 0.000 1.019 227 N CA 1.617 54.595 53.050 -0.119 0.000 0.856 227 N CB -0.454 38.012 38.487 -0.034 0.000 0.993 227 N HN 0.408 nan 8.380 nan 0.000 0.426 228 L N 1.179 122.386 121.223 -0.025 0.000 2.275 228 L HA -0.100 4.239 4.340 -0.001 0.000 0.215 228 L C 2.088 178.937 176.870 -0.034 0.000 1.119 228 L CA 0.939 55.764 54.840 -0.026 0.000 0.790 228 L CB -0.185 41.873 42.059 -0.001 0.000 0.919 228 L HN 0.165 nan 8.230 nan 0.000 0.443 229 E N -0.140 120.054 120.200 -0.011 0.000 2.051 229 E HA -0.126 4.224 4.350 -0.001 0.000 0.189 229 E C 2.326 178.886 176.600 -0.068 0.000 0.979 229 E CA 0.583 56.990 56.400 0.012 0.000 0.803 229 E CB 0.079 29.840 29.700 0.101 0.000 0.761 229 E HN 0.385 nan 8.360 nan 0.000 0.451 230 R N 0.621 121.013 120.500 -0.180 0.000 2.083 230 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 230 R C 2.639 178.870 176.300 -0.114 0.000 1.137 230 R CA 1.911 57.895 56.100 -0.193 0.000 0.951 230 R CB -0.489 29.617 30.300 -0.322 0.000 0.851 230 R HN 0.225 nan 8.270 nan 0.000 0.434 231 E N 0.940 121.078 120.200 -0.104 0.000 2.150 231 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 231 E C 1.951 178.517 176.600 -0.056 0.000 0.985 231 E CA 1.143 57.498 56.400 -0.075 0.000 0.814 231 E CB -0.554 29.105 29.700 -0.069 0.000 0.752 231 E HN 0.519 nan 8.360 nan 0.000 0.466 232 A N 0.232 123.019 122.820 -0.056 0.000 1.933 232 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 232 A C 2.410 179.976 177.584 -0.029 0.000 1.175 232 A CA 1.393 53.402 52.037 -0.048 0.000 0.628 232 A CB -0.265 18.698 19.000 -0.062 0.000 0.814 232 A HN 0.453 nan 8.150 nan 0.000 0.444 233 L N -1.346 119.862 121.223 -0.025 0.000 2.395 233 L HA -0.017 4.323 4.340 -0.001 0.000 0.218 233 L C 2.207 179.069 176.870 -0.014 0.000 1.130 233 L CA 0.859 55.691 54.840 -0.013 0.000 0.826 233 L CB -0.103 41.952 42.059 -0.008 0.000 0.941 233 L HN 0.298 nan 8.230 nan 0.000 0.451 234 K N -0.438 119.946 120.400 -0.027 0.000 2.379 234 K HA 0.015 4.334 4.320 -0.001 0.000 0.194 234 K C 1.809 178.401 176.600 -0.013 0.000 1.031 234 K CA 0.669 56.940 56.287 -0.027 0.000 1.037 234 K CB 0.238 32.709 32.500 -0.048 0.000 0.824 234 K HN 0.226 nan 8.250 nan 0.000 0.516 235 S N 0.724 116.420 115.700 -0.006 0.000 2.805 235 S HA -0.053 4.416 4.470 -0.001 0.000 0.230 235 S C 1.327 175.960 174.600 0.054 0.000 0.968 235 S CA 0.466 58.678 58.200 0.020 0.000 0.976 235 S CB -0.080 63.126 63.200 0.009 0.000 0.787 235 S HN 0.109 nan 8.310 nan 0.000 0.533 236 K N 0.871 121.301 120.400 0.049 0.000 1.988 236 K HA -0.166 4.154 4.320 -0.001 0.000 0.221 236 K C 1.453 178.151 176.600 0.162 0.000 1.053 236 K CA 2.202 58.532 56.287 0.073 0.000 0.959 236 K CB -0.244 32.289 32.500 0.055 0.000 0.728 236 K HN 0.583 nan 8.250 nan 0.000 0.447 237 Y N -2.037 118.256 120.300 -0.012 0.000 2.749 237 Y HA 0.103 4.652 4.550 -0.001 0.000 0.314 237 Y C -0.906 174.986 175.900 -0.013 0.000 0.910 237 Y CA 0.372 58.464 58.100 -0.012 0.000 1.004 237 Y CB 0.323 38.777 38.460 -0.009 0.000 1.436 237 Y HN -0.017 nan 8.280 nan 0.000 0.576 238 V N 0.000 119.853 119.914 -0.102 0.000 2.409 238 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 238 V CA 0.000 62.199 62.300 -0.169 0.000 1.235 238 V CB 0.000 31.727 31.823 -0.159 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556