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 3fzb_1_F DATA FIRST_RESID 3 DATA SEQUENCE HMKHTELRAA VLDALEKHXX GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELDSDTWQ AELHIEVFLP AQVPDSELDA WMESRIYPVM SDIPALSDLI DATA SEQUENCE TSMVASGYDY RRDDDAGLWS SADLTYVITY EM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.303 175.328 -0.042 0.000 0.993 3 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 3 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 4 M N 1.747 121.314 119.600 -0.056 0.000 2.227 4 M HA 0.623 5.089 4.480 -0.024 0.000 0.316 4 M C 1.777 178.029 176.300 -0.079 0.000 1.144 4 M CA 0.231 55.483 55.300 -0.081 0.000 1.121 4 M CB -0.038 32.488 32.600 -0.124 0.000 1.440 4 M HN 0.932 nan 8.290 nan 0.000 0.473 5 K N -0.096 120.247 120.400 -0.096 0.000 2.030 5 K HA -0.227 4.079 4.320 -0.024 0.000 0.222 5 K C 1.814 178.377 176.600 -0.061 0.000 1.056 5 K CA 3.164 59.402 56.287 -0.082 0.000 0.957 5 K CB -0.948 31.511 32.500 -0.068 0.000 0.727 5 K HN 0.921 nan 8.250 nan 0.000 0.452 6 H N -1.415 117.522 119.070 -0.222 0.000 2.353 6 H HA -0.141 4.401 4.556 -0.023 0.000 0.298 6 H C 1.934 177.182 175.328 -0.133 0.000 1.103 6 H CA 1.429 57.353 56.048 -0.206 0.000 1.293 6 H CB -0.071 29.607 29.762 -0.140 0.000 1.372 6 H HN 0.299 nan 8.280 nan 0.000 0.501 7 T N 0.590 115.163 114.554 0.031 0.000 2.720 7 T HA -0.149 4.187 4.350 -0.024 0.000 0.268 7 T C 1.776 176.459 174.700 -0.029 0.000 1.037 7 T CA 1.523 63.621 62.100 -0.003 0.000 1.144 7 T CB -0.145 68.713 68.868 -0.018 0.000 0.864 7 T HN 0.503 nan 8.240 nan 0.000 0.444 8 E N 0.532 120.706 120.200 -0.045 0.000 2.107 8 E HA 0.007 4.343 4.350 -0.024 0.000 0.191 8 E C 2.272 178.828 176.600 -0.075 0.000 0.982 8 E CA 0.622 56.989 56.400 -0.055 0.000 0.809 8 E CB -0.217 29.451 29.700 -0.055 0.000 0.756 8 E HN 0.405 nan 8.360 nan 0.000 0.459 9 L N 0.709 121.868 121.223 -0.107 0.000 1.994 9 L HA -0.201 4.125 4.340 -0.024 0.000 0.208 9 L C 2.634 179.444 176.870 -0.101 0.000 1.071 9 L CA 1.377 56.132 54.840 -0.142 0.000 0.745 9 L CB -0.332 41.575 42.059 -0.253 0.000 0.892 9 L HN 0.068 nan 8.230 nan 0.000 0.431 10 R N -0.309 120.147 120.500 -0.074 0.000 2.075 10 R HA -0.121 4.205 4.340 -0.024 0.000 0.232 10 R C 2.407 178.684 176.300 -0.038 0.000 1.126 10 R CA 1.198 57.276 56.100 -0.037 0.000 0.963 10 R CB -0.524 29.777 30.300 0.002 0.000 0.858 10 R HN 0.362 nan 8.270 nan 0.000 0.435 11 A N 1.739 124.533 122.820 -0.044 0.000 1.873 11 A HA -0.207 4.099 4.320 -0.024 0.000 0.218 11 A C 2.442 179.987 177.584 -0.066 0.000 1.193 11 A CA 1.917 53.923 52.037 -0.052 0.000 0.629 11 A CB -0.857 18.114 19.000 -0.048 0.000 0.826 11 A HN 0.403 nan 8.150 nan 0.000 0.447 12 A N -0.565 122.216 122.820 -0.066 0.000 1.869 12 A HA -0.165 4.141 4.320 -0.024 0.000 0.218 12 A C 2.272 179.811 177.584 -0.074 0.000 1.203 12 A CA 2.526 54.522 52.037 -0.068 0.000 0.638 12 A CB -1.315 17.642 19.000 -0.071 0.000 0.831 12 A HN 0.590 nan 8.150 nan 0.000 0.450 13 V N -0.078 119.792 119.914 -0.073 0.000 2.295 13 V HA -0.264 3.842 4.120 -0.024 0.000 0.246 13 V C 2.577 178.621 176.094 -0.084 0.000 1.049 13 V CA 1.937 64.198 62.300 -0.066 0.000 1.024 13 V CB -0.891 30.902 31.823 -0.049 0.000 0.648 13 V HN 0.559 nan 8.190 nan 0.000 0.447 14 L N 0.020 121.189 121.223 -0.091 0.000 1.990 14 L HA -0.257 4.069 4.340 -0.024 0.000 0.213 14 L C 2.514 179.228 176.870 -0.259 0.000 1.072 14 L CA 1.980 56.718 54.840 -0.170 0.000 0.755 14 L CB -0.811 41.183 42.059 -0.108 0.000 0.889 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 D N -0.032 120.270 120.400 -0.163 0.000 2.092 15 D HA -0.196 4.430 4.640 -0.024 0.000 0.193 15 D C 2.195 178.413 176.300 -0.137 0.000 0.994 15 D CA 1.561 55.474 54.000 -0.145 0.000 0.828 15 D CB -0.306 40.440 40.800 -0.090 0.000 0.963 15 D HN 0.360 nan 8.370 nan 0.000 0.450 16 A N 0.905 123.665 122.820 -0.099 0.000 1.884 16 A HA -0.216 4.090 4.320 -0.024 0.000 0.219 16 A C 2.200 179.760 177.584 -0.041 0.000 1.197 16 A CA 1.453 53.459 52.037 -0.052 0.000 0.637 16 A CB -0.870 18.111 19.000 -0.032 0.000 0.827 16 A HN 0.157 nan 8.150 nan 0.000 0.450 17 L N -0.271 120.879 121.223 -0.121 0.000 2.042 17 L HA -0.124 4.202 4.340 -0.024 0.000 0.210 17 L C 3.082 179.801 176.870 -0.252 0.000 1.076 17 L CA 2.498 57.250 54.840 -0.147 0.000 0.749 17 L CB -1.389 40.498 42.059 -0.288 0.000 0.893 17 L HN 0.633 nan 8.230 nan 0.000 0.432 18 E N 0.280 120.212 120.200 -0.446 0.000 2.017 18 E HA -0.148 4.188 4.350 -0.024 0.000 0.193 18 E C 1.718 178.299 176.600 -0.031 0.000 0.997 18 E CA 1.491 57.734 56.400 -0.263 0.000 0.804 18 E CB -1.137 28.411 29.700 -0.253 0.000 0.757 18 E HN 0.486 nan 8.360 nan 0.000 0.448 19 K N 1.171 121.559 120.400 -0.020 0.000 2.081 19 K HA 0.411 4.717 4.320 -0.024 0.000 0.230 19 K C -0.174 176.509 176.600 0.137 0.000 1.199 19 K CA 0.766 57.076 56.287 0.038 0.000 1.130 19 K CB -1.335 31.168 32.500 0.005 0.000 1.386 19 K HN 0.855 nan 8.250 nan 0.000 0.280 24 A N -0.342 122.430 122.820 -0.081 0.000 2.973 24 A HA 0.945 5.251 4.320 -0.024 0.000 0.267 24 A C -0.109 177.269 177.584 -0.343 0.000 1.210 24 A CA -0.507 51.440 52.037 -0.151 0.000 0.749 24 A CB 0.629 19.569 19.000 -0.100 0.000 1.373 24 A HN 0.428 nan 8.150 nan 0.000 0.585 25 T N 1.586 115.959 114.554 -0.302 0.000 2.727 25 T HA 0.529 4.865 4.350 -0.024 0.000 0.298 25 T C -1.051 173.442 174.700 -0.344 0.000 0.942 25 T CA 0.528 62.459 62.100 -0.282 0.000 0.997 25 T CB -0.727 68.031 68.868 -0.183 0.000 0.917 25 T HN 0.263 nan 8.240 nan 0.000 0.487 26 F N 3.206 123.083 119.950 -0.122 0.000 2.408 26 F HA 0.568 5.082 4.527 -0.022 0.000 0.344 26 F C -0.036 175.648 175.800 -0.192 0.000 1.112 26 F CA -1.045 56.944 58.000 -0.018 0.000 1.096 26 F CB 0.765 39.771 39.000 0.009 0.000 1.129 26 F HN 0.428 nan 8.300 nan 0.000 0.486 27 F N 0.985 121.037 119.950 0.170 0.000 2.495 27 F HA 0.235 4.749 4.527 -0.022 0.000 0.327 27 F C -0.004 175.849 175.800 0.089 0.000 1.103 27 F CA -1.389 56.646 58.000 0.057 0.000 0.949 27 F CB 1.332 40.296 39.000 -0.061 0.000 1.142 27 F HN 0.301 nan 8.300 nan 0.000 0.457 28 D N 2.351 122.871 120.400 0.201 0.000 2.483 28 D HA 0.490 5.116 4.640 -0.024 0.000 0.220 28 D C 0.134 176.508 176.300 0.123 0.000 1.173 28 D CA 0.531 54.614 54.000 0.139 0.000 0.964 28 D CB -0.150 40.691 40.800 0.068 0.000 1.046 28 D HN 0.869 nan 8.370 nan 0.000 0.517 29 G N 2.371 111.265 108.800 0.157 0.000 2.465 29 G HA2 -0.087 3.859 3.960 -0.024 0.000 0.681 29 G HA3 -0.087 3.859 3.960 -0.024 0.000 0.681 29 G C -0.731 174.108 174.900 -0.102 0.000 1.340 29 G CA -1.147 43.989 45.100 0.060 0.000 0.884 29 G HN 0.530 nan 8.290 nan 0.000 0.650 30 R N 1.524 121.744 120.500 -0.466 0.000 2.421 30 R HA 0.444 4.770 4.340 -0.024 0.000 0.305 30 R C -1.761 174.221 176.300 -0.531 0.000 1.039 30 R CA -0.637 55.041 56.100 -0.703 0.000 1.003 30 R CB 0.103 29.658 30.300 -1.241 0.000 0.959 30 R HN 0.383 nan 8.270 nan 0.000 0.427 31 P HA 0.216 nan 4.420 nan 0.000 0.278 31 P C -0.792 176.007 177.300 -0.835 0.000 1.258 31 P CA -0.445 62.119 63.100 -0.893 0.000 0.811 31 P CB 1.615 32.335 31.700 -1.634 0.000 1.063 32 A N 1.069 123.490 122.820 -0.665 0.000 1.941 32 A HA 0.483 4.789 4.320 -0.024 0.000 0.214 32 A C 0.842 178.175 177.584 -0.418 0.000 1.368 32 A CA 1.423 53.213 52.037 -0.412 0.000 0.651 32 A CB -0.974 17.886 19.000 -0.234 0.000 1.064 32 A HN 0.518 nan 8.150 nan 0.000 0.492 33 V N -0.187 119.462 119.914 -0.441 0.000 2.487 33 V HA 0.671 4.777 4.120 -0.024 0.000 0.298 33 V C -0.600 175.258 176.094 -0.392 0.000 1.028 33 V CA -1.044 61.115 62.300 -0.235 0.000 0.860 33 V CB 0.882 32.673 31.823 -0.053 0.000 0.991 33 V HN 0.245 nan 8.190 nan 0.000 0.427 34 F N 1.853 121.706 119.950 -0.163 0.000 2.375 34 F HA 0.695 5.209 4.527 -0.021 0.000 0.317 34 F C 0.868 176.660 175.800 -0.014 0.000 1.124 34 F CA 0.042 57.915 58.000 -0.212 0.000 1.050 34 F CB 0.921 39.653 39.000 -0.445 0.000 1.314 34 F HN 0.666 nan 8.300 nan 0.000 0.511 35 D N -1.066 119.458 120.400 0.207 0.000 2.481 35 D HA 0.509 5.135 4.640 -0.024 0.000 0.244 35 D C 0.761 177.223 176.300 0.270 0.000 1.057 35 D CA 0.113 54.227 54.000 0.190 0.000 0.848 35 D CB 1.053 41.919 40.800 0.109 0.000 1.388 35 D HN 0.745 nan 8.370 nan 0.000 0.475 36 E N -0.388 119.981 120.200 0.282 0.000 2.197 36 E HA -0.107 4.228 4.350 -0.024 0.000 0.205 36 E C 2.223 179.016 176.600 0.321 0.000 1.029 36 E CA 2.607 59.200 56.400 0.322 0.000 0.828 36 E CB -0.887 28.913 29.700 0.168 0.000 0.737 36 E HN 1.387 nan 8.360 nan 0.000 0.464 37 A N 0.618 123.549 122.820 0.185 0.000 2.209 37 A HA -0.000 4.305 4.320 -0.024 0.000 0.212 37 A C 1.702 179.333 177.584 0.079 0.000 1.158 37 A CA 1.292 53.402 52.037 0.122 0.000 0.742 37 A CB -0.036 19.007 19.000 0.072 0.000 0.790 37 A HN 0.419 nan 8.150 nan 0.000 0.472 38 D N -0.823 119.596 120.400 0.031 0.000 2.347 38 D HA 0.065 4.691 4.640 -0.024 0.000 0.215 38 D C -0.309 175.816 176.300 -0.292 0.000 0.976 38 D CA 0.495 54.441 54.000 -0.088 0.000 0.884 38 D CB -0.066 40.718 40.800 -0.026 0.000 0.915 38 D HN 0.452 nan 8.370 nan 0.000 0.526 39 F N 1.041 120.999 119.950 0.014 0.000 2.399 39 F HA 0.357 4.873 4.527 -0.020 0.000 0.334 39 F C -1.706 174.069 175.800 -0.042 0.000 1.097 39 F CA -2.432 55.530 58.000 -0.065 0.000 1.076 39 F CB 0.460 39.402 39.000 -0.097 0.000 1.162 39 F HN -0.298 nan 8.300 nan 0.000 0.495 40 P HA 0.441 nan 4.420 nan 0.000 0.279 40 P C -1.256 175.942 177.300 -0.169 0.000 1.239 40 P CA -0.458 62.605 63.100 -0.063 0.000 0.789 40 P CB 1.098 32.669 31.700 -0.215 0.000 0.933 41 A N 2.168 124.852 122.820 -0.226 0.000 2.355 41 A HA 0.690 4.996 4.320 -0.024 0.000 0.324 41 A C -0.977 176.584 177.584 -0.037 0.000 1.117 41 A CA -0.619 51.358 52.037 -0.099 0.000 0.785 41 A CB 1.169 20.110 19.000 -0.099 0.000 1.254 41 A HN 0.346 nan 8.150 nan 0.000 0.453 42 V N 0.981 120.918 119.914 0.037 0.000 2.531 42 V HA 0.704 4.810 4.120 -0.024 0.000 0.301 42 V C 0.173 176.495 176.094 0.379 0.000 1.034 42 V CA -0.326 62.063 62.300 0.149 0.000 0.865 42 V CB 1.432 33.293 31.823 0.063 0.000 0.995 42 V HN 1.286 nan 8.190 nan 0.000 0.424 43 A N 3.902 126.973 122.820 0.418 0.000 2.318 43 A HA 0.959 5.265 4.320 -0.024 0.000 0.324 43 A C -0.425 177.424 177.584 0.441 0.000 1.170 43 A CA -0.424 51.885 52.037 0.453 0.000 0.810 43 A CB 1.511 20.771 19.000 0.435 0.000 1.198 43 A HN 1.619 nan 8.150 nan 0.000 0.484 44 V N 2.475 122.621 119.914 0.387 0.000 2.376 44 V HA 0.752 4.858 4.120 -0.024 0.000 0.287 44 V C -0.765 175.497 176.094 0.279 0.000 1.015 44 V CA -0.666 61.781 62.300 0.245 0.000 0.834 44 V CB 0.289 32.214 31.823 0.170 0.000 1.001 44 V HN 1.218 nan 8.190 nan 0.000 0.428 45 Y N 2.863 123.232 120.300 0.116 0.000 2.689 45 Y HA 0.874 5.409 4.550 -0.025 0.000 0.333 45 Y C -1.425 174.524 175.900 0.082 0.000 1.190 45 Y CA -1.942 56.193 58.100 0.057 0.000 1.063 45 Y CB 1.587 40.050 38.460 0.005 0.000 1.294 45 Y HN 0.450 nan 8.280 nan 0.000 0.466 46 L N 1.988 123.338 121.223 0.212 0.000 2.342 46 L HA 0.850 5.175 4.340 -0.024 0.000 0.271 46 L C -0.540 176.457 176.870 0.212 0.000 1.008 46 L CA -0.782 54.135 54.840 0.127 0.000 0.818 46 L CB 2.464 44.475 42.059 -0.080 0.000 1.296 46 L HN 0.974 nan 8.230 nan 0.000 0.427 47 T N -2.462 112.230 114.554 0.230 0.000 2.916 47 T HA 0.583 4.919 4.350 -0.024 0.000 0.305 47 T C 0.469 175.298 174.700 0.215 0.000 1.119 47 T CA -0.101 62.132 62.100 0.221 0.000 1.008 47 T CB 1.835 70.848 68.868 0.241 0.000 1.129 47 T HN 0.992 nan 8.240 nan 0.000 0.480 48 G N 0.786 109.702 108.800 0.193 0.000 2.179 48 G HA2 0.078 4.024 3.960 -0.024 0.000 0.257 48 G HA3 0.078 4.024 3.960 -0.024 0.000 0.257 48 G C 0.435 175.471 174.900 0.228 0.000 1.010 48 G CA 0.045 45.256 45.100 0.185 0.000 0.736 48 G HN 1.708 nan 8.290 nan 0.000 0.513 49 A N 0.299 123.295 122.820 0.293 0.000 2.522 49 A HA 0.549 4.854 4.320 -0.024 0.000 0.256 49 A C 0.656 178.579 177.584 0.564 0.000 1.086 49 A CA 0.998 53.312 52.037 0.462 0.000 0.763 49 A CB 0.089 19.393 19.000 0.508 0.000 1.024 49 A HN 1.256 nan 8.150 nan 0.000 0.502 50 E N 2.178 122.664 120.200 0.476 0.000 2.383 50 E HA 0.433 4.768 4.350 -0.024 0.000 0.275 50 E C -1.396 174.835 176.600 -0.615 0.000 0.918 50 E CA -0.881 55.560 56.400 0.067 0.000 0.764 50 E CB 1.008 30.715 29.700 0.013 0.000 1.252 50 E HN 0.556 nan 8.360 nan 0.000 0.449 51 Y N 1.265 120.685 120.300 -1.466 0.000 2.359 51 Y HA 0.416 4.952 4.550 -0.024 0.000 0.334 51 Y C 0.683 176.134 175.900 -0.748 0.000 1.058 51 Y CA 0.985 58.049 58.100 -1.728 0.000 1.244 51 Y CB 1.301 38.968 38.460 -1.322 0.000 1.187 51 Y HN 0.854 nan 8.280 nan 0.000 0.510 52 T N 3.338 117.326 114.554 -0.944 0.000 3.134 52 T HA 0.572 4.908 4.350 -0.024 0.000 0.260 52 T C 0.760 174.962 174.700 -0.830 0.000 1.027 52 T CA 0.291 61.995 62.100 -0.660 0.000 0.913 52 T CB -0.923 67.713 68.868 -0.386 0.000 1.046 52 T HN 1.347 nan 8.240 nan 0.000 0.553 53 G N -0.770 107.014 108.800 -1.693 0.000 2.384 53 G HA2 0.500 4.446 3.960 -0.024 0.000 0.204 53 G HA3 0.500 4.446 3.960 -0.024 0.000 0.204 53 G C -0.641 173.865 174.900 -0.656 0.000 1.237 53 G CA 0.293 44.625 45.100 -1.279 0.000 1.060 53 G HN 1.100 nan 8.290 nan 0.000 0.514 54 E N -1.148 118.930 120.200 -0.205 0.000 2.210 54 E HA 0.851 5.187 4.350 -0.024 0.000 0.266 54 E C 0.607 177.181 176.600 -0.044 0.000 0.883 54 E CA 0.955 57.343 56.400 -0.020 0.000 0.761 54 E CB 0.966 30.715 29.700 0.082 0.000 1.156 54 E HN 1.942 nan 8.360 nan 0.000 0.412 55 E N 0.434 120.622 120.200 -0.020 0.000 2.024 55 E HA 0.494 4.830 4.350 -0.024 0.000 0.190 55 E C 1.176 177.775 176.600 -0.001 0.000 0.974 55 E CA 1.744 58.132 56.400 -0.020 0.000 0.810 55 E CB -0.149 29.545 29.700 -0.009 0.000 0.775 55 E HN 2.026 nan 8.360 nan 0.000 0.453 56 L N -0.767 120.466 121.223 0.016 0.000 2.440 56 L HA 0.652 4.978 4.340 -0.024 0.000 0.261 56 L C 0.521 177.408 176.870 0.029 0.000 1.382 56 L CA 0.850 55.700 54.840 0.018 0.000 0.871 56 L CB -0.464 41.604 42.059 0.014 0.000 1.052 56 L HN 1.230 nan 8.230 nan 0.000 0.509 57 D N -0.891 119.530 120.400 0.035 0.000 2.835 57 D HA 0.421 5.046 4.640 -0.024 0.000 0.230 57 D C 0.485 176.819 176.300 0.056 0.000 1.130 57 D CA 1.667 55.693 54.000 0.043 0.000 0.738 57 D CB -1.674 39.145 40.800 0.033 0.000 1.090 57 D HN 2.804 nan 8.370 nan 0.000 0.433 58 S N -1.593 114.148 115.700 0.069 0.000 2.533 58 S HA 0.849 5.305 4.470 -0.024 0.000 0.271 58 S C -0.333 174.345 174.600 0.130 0.000 1.143 58 S CA 0.724 58.979 58.200 0.091 0.000 0.891 58 S CB 1.186 64.430 63.200 0.074 0.000 1.105 58 S HN 1.600 nan 8.310 nan 0.000 0.468 59 D N 1.541 122.060 120.400 0.197 0.000 2.339 59 D HA 0.591 5.217 4.640 -0.024 0.000 0.241 59 D C 0.107 176.614 176.300 0.346 0.000 1.183 59 D CA -0.209 53.988 54.000 0.329 0.000 0.859 59 D CB 0.383 41.451 40.800 0.447 0.000 1.067 59 D HN 0.511 nan 8.370 nan 0.000 0.484 60 T N 1.683 116.317 114.554 0.133 0.000 2.897 60 T HA 0.524 4.860 4.350 -0.024 0.000 0.294 60 T C -0.862 173.769 174.700 -0.115 0.000 1.004 60 T CA 0.181 62.284 62.100 0.005 0.000 1.106 60 T CB 0.313 69.085 68.868 -0.160 0.000 0.949 60 T HN 0.563 nan 8.240 nan 0.000 0.520 61 W N 1.145 122.253 121.300 -0.320 0.000 3.107 61 W HA 0.532 5.178 4.660 -0.024 0.000 0.331 61 W C -0.399 175.818 176.519 -0.504 0.000 1.204 61 W CA -0.792 56.295 57.345 -0.430 0.000 1.184 61 W CB 1.692 30.771 29.460 -0.635 0.000 1.421 61 W HN 0.470 nan 8.180 nan 0.000 0.544 62 Q N 1.686 121.464 119.800 -0.037 0.000 2.372 62 Q HA 0.841 5.167 4.340 -0.024 0.000 0.273 62 Q C -1.191 174.928 176.000 0.199 0.000 1.078 62 Q CA -0.588 55.233 55.803 0.031 0.000 0.806 62 Q CB 2.299 31.038 28.738 0.001 0.000 1.332 62 Q HN 0.604 nan 8.270 nan 0.000 0.435 63 A N 2.934 125.906 122.820 0.254 0.000 2.610 63 A HA 0.519 4.825 4.320 -0.024 0.000 0.291 63 A C -1.738 175.957 177.584 0.185 0.000 1.086 63 A CA -0.700 51.496 52.037 0.266 0.000 0.677 63 A CB 1.941 21.151 19.000 0.351 0.000 1.278 63 A HN 0.748 nan 8.150 nan 0.000 0.414 64 E N 0.256 120.549 120.200 0.155 0.000 2.133 64 E HA 0.474 4.810 4.350 -0.024 0.000 0.274 64 E C -1.365 175.285 176.600 0.084 0.000 0.930 64 E CA -0.580 55.871 56.400 0.086 0.000 0.770 64 E CB 1.387 31.136 29.700 0.082 0.000 1.104 64 E HN 0.541 nan 8.360 nan 0.000 0.403 65 L N 5.286 126.514 121.223 0.007 0.000 2.276 65 L HA 0.289 4.615 4.340 -0.024 0.000 0.286 65 L C -1.049 175.742 176.870 -0.131 0.000 1.061 65 L CA -0.131 54.702 54.840 -0.011 0.000 0.807 65 L CB 0.656 42.709 42.059 -0.010 0.000 1.177 65 L HN 0.573 nan 8.230 nan 0.000 0.429 66 H N 5.577 124.464 119.070 -0.305 0.000 2.524 66 H HA 0.499 5.040 4.556 -0.025 0.000 0.353 66 H C -1.072 174.090 175.328 -0.277 0.000 1.136 66 H CA -0.672 55.109 56.048 -0.445 0.000 1.193 66 H CB 2.291 31.317 29.762 -1.228 0.000 1.558 66 H HN 0.438 nan 8.280 nan 0.000 0.515 67 I N 2.326 122.894 120.570 -0.004 0.000 2.476 67 I HA 0.083 4.239 4.170 -0.024 0.000 0.281 67 I C -0.117 176.047 176.117 0.078 0.000 1.040 67 I CA -0.062 61.296 61.300 0.097 0.000 1.094 67 I CB 1.712 39.802 38.000 0.150 0.000 1.219 67 I HN 0.537 nan 8.210 nan 0.000 0.450 68 E N 5.787 126.068 120.200 0.135 0.000 2.176 68 E HA 0.666 5.002 4.350 -0.024 0.000 0.267 68 E C -1.044 175.529 176.600 -0.046 0.000 0.893 68 E CA -0.843 55.565 56.400 0.013 0.000 0.761 68 E CB 1.878 31.628 29.700 0.084 0.000 1.133 68 E HN 0.412 nan 8.360 nan 0.000 0.409 69 V N 1.748 121.521 119.914 -0.236 0.000 2.481 69 V HA 0.604 4.710 4.120 -0.024 0.000 0.286 69 V C -0.890 174.891 176.094 -0.522 0.000 1.042 69 V CA -0.536 61.593 62.300 -0.286 0.000 0.928 69 V CB 0.613 32.268 31.823 -0.281 0.000 0.986 69 V HN 0.518 nan 8.190 nan 0.000 0.462 70 F N 4.713 124.446 119.950 -0.361 0.000 2.460 70 F HA 0.660 5.172 4.527 -0.024 0.000 0.341 70 F C -0.072 175.604 175.800 -0.206 0.000 1.130 70 F CA -0.584 57.202 58.000 -0.357 0.000 0.962 70 F CB 1.739 40.286 39.000 -0.755 0.000 1.171 70 F HN 0.379 nan 8.300 nan 0.000 0.436 71 L N 5.838 127.066 121.223 0.008 0.000 2.309 71 L HA 0.481 4.807 4.340 -0.024 0.000 0.282 71 L C -2.117 174.690 176.870 -0.105 0.000 1.036 71 L CA -2.221 52.595 54.840 -0.039 0.000 0.806 71 L CB 1.910 43.892 42.059 -0.128 0.000 1.220 71 L HN 0.308 nan 8.230 nan 0.000 0.429 72 P HA 0.063 nan 4.420 nan 0.000 0.260 72 P C -0.090 176.985 177.300 -0.375 0.000 1.185 72 P CA 0.522 63.120 63.100 -0.836 0.000 0.763 72 P CB 0.809 32.069 31.700 -0.732 0.000 0.776 73 A N 1.663 124.297 122.820 -0.311 0.000 6.325 73 A HA 0.108 4.414 4.320 -0.024 0.000 0.352 73 A C 0.266 177.793 177.584 -0.095 0.000 1.933 73 A CA 0.599 52.539 52.037 -0.162 0.000 0.613 73 A CB -2.224 16.690 19.000 -0.143 0.000 1.856 73 A HN 0.841 nan 8.150 nan 0.000 0.410 74 Q N -1.160 118.591 119.800 -0.082 0.000 2.296 74 Q HA 0.610 4.936 4.340 -0.024 0.000 0.262 74 Q C 0.371 176.342 176.000 -0.047 0.000 0.981 74 Q CA 0.314 56.080 55.803 -0.062 0.000 0.905 74 Q CB 0.343 29.039 28.738 -0.069 0.000 1.186 74 Q HN 2.534 nan 8.270 nan 0.000 0.399 75 V N -0.555 119.341 119.914 -0.029 0.000 3.102 75 V HA 0.926 5.032 4.120 -0.024 0.000 0.312 75 V C -2.874 173.211 176.094 -0.015 0.000 1.135 75 V CA -2.788 59.501 62.300 -0.020 0.000 1.022 75 V CB 1.711 33.528 31.823 -0.010 0.000 1.056 75 V HN 0.714 nan 8.190 nan 0.000 0.436 76 P HA 0.279 nan 4.420 nan 0.000 0.269 76 P C -0.161 177.130 177.300 -0.016 0.000 1.209 76 P CA 0.036 63.122 63.100 -0.024 0.000 0.776 76 P CB 0.406 32.097 31.700 -0.015 0.000 0.876 77 D N 0.077 120.436 120.400 -0.068 0.000 2.309 77 D HA -0.091 4.535 4.640 -0.024 0.000 0.212 77 D C 1.469 177.789 176.300 0.032 0.000 0.968 77 D CA 1.153 55.105 54.000 -0.080 0.000 0.882 77 D CB -0.172 40.367 40.800 -0.435 0.000 0.918 77 D HN 0.228 nan 8.370 nan 0.000 0.503 78 S N 0.087 115.793 115.700 0.010 0.000 2.428 78 S HA -0.120 4.336 4.470 -0.024 0.000 0.230 78 S C 1.785 176.434 174.600 0.082 0.000 1.014 78 S CA 0.474 58.700 58.200 0.045 0.000 0.957 78 S CB 0.095 63.303 63.200 0.014 0.000 0.784 78 S HN 0.353 nan 8.310 nan 0.000 0.499 79 E N 0.981 121.228 120.200 0.079 0.000 2.152 79 E HA -0.037 4.299 4.350 -0.024 0.000 0.192 79 E C 1.835 178.532 176.600 0.163 0.000 0.983 79 E CA 0.542 57.005 56.400 0.105 0.000 0.818 79 E CB -0.042 29.705 29.700 0.078 0.000 0.758 79 E HN 0.424 nan 8.360 nan 0.000 0.467 80 L N 0.969 122.292 121.223 0.167 0.000 2.005 80 L HA -0.204 4.122 4.340 -0.024 0.000 0.207 80 L C 2.131 179.160 176.870 0.266 0.000 1.072 80 L CA 1.151 56.114 54.840 0.205 0.000 0.744 80 L CB -0.418 41.782 42.059 0.236 0.000 0.895 80 L HN 0.131 nan 8.230 nan 0.000 0.433 81 D N 0.354 120.928 120.400 0.290 0.000 2.116 81 D HA -0.213 4.413 4.640 -0.024 0.000 0.193 81 D C 2.183 178.557 176.300 0.123 0.000 0.998 81 D CA 1.637 55.785 54.000 0.247 0.000 0.836 81 D CB -0.174 40.727 40.800 0.168 0.000 0.951 81 D HN 0.338 nan 8.370 nan 0.000 0.449 82 A N 0.363 123.256 122.820 0.120 0.000 1.873 82 A HA -0.207 4.099 4.320 -0.024 0.000 0.218 82 A C 2.233 179.876 177.584 0.098 0.000 1.193 82 A CA 1.721 53.805 52.037 0.079 0.000 0.629 82 A CB -1.416 17.636 19.000 0.087 0.000 0.826 82 A HN 0.404 nan 8.150 nan 0.000 0.447 83 W N -0.671 120.633 121.300 0.007 0.000 2.374 83 W HA -0.168 4.478 4.660 -0.023 0.000 0.288 83 W C 2.173 178.686 176.519 -0.010 0.000 1.218 83 W CA 2.174 59.523 57.345 0.005 0.000 1.245 83 W CB -0.095 29.374 29.460 0.016 0.000 1.126 83 W HN 0.403 nan 8.180 nan 0.000 0.545 84 M N 1.402 121.177 119.600 0.291 0.000 2.064 84 M HA -0.068 4.398 4.480 -0.024 0.000 0.260 84 M C 2.073 178.291 176.300 -0.137 0.000 1.073 84 M CA 2.686 58.074 55.300 0.146 0.000 1.124 84 M CB -1.372 31.299 32.600 0.118 0.000 1.326 84 M HN 0.063 nan 8.290 nan 0.000 0.410 85 E N -0.524 119.495 120.200 -0.301 0.000 2.526 85 E HA 0.264 4.599 4.350 -0.024 0.000 0.198 85 E C 1.662 178.189 176.600 -0.123 0.000 1.091 85 E CA 1.175 57.341 56.400 -0.389 0.000 0.880 85 E CB -1.471 28.031 29.700 -0.330 0.000 0.873 85 E HN 0.840 nan 8.360 nan 0.000 0.527 86 S N -0.408 115.219 115.700 -0.123 0.000 2.613 86 S HA 0.163 4.619 4.470 -0.024 0.000 0.235 86 S C 2.075 176.577 174.600 -0.163 0.000 1.073 86 S CA 0.367 58.483 58.200 -0.139 0.000 0.899 86 S CB 0.401 63.471 63.200 -0.215 0.000 0.818 86 S HN 0.210 nan 8.310 nan 0.000 0.484 87 R N 0.243 120.583 120.500 -0.265 0.000 2.225 87 R HA 0.358 4.684 4.340 -0.024 0.000 0.194 87 R C 1.460 177.763 176.300 0.005 0.000 0.949 87 R CA 0.395 56.322 56.100 -0.289 0.000 1.088 87 R CB -0.517 29.299 30.300 -0.806 0.000 1.106 87 R HN 0.383 nan 8.270 nan 0.000 0.566 88 I N 0.340 120.985 120.570 0.126 0.000 2.260 88 I HA -0.072 4.084 4.170 -0.024 0.000 0.237 88 I C 2.334 178.664 176.117 0.356 0.000 1.075 88 I CA 0.893 62.361 61.300 0.280 0.000 1.376 88 I CB -1.556 36.658 38.000 0.357 0.000 1.107 88 I HN 0.003 nan 8.210 nan 0.000 0.420 89 Y N 2.244 122.631 120.300 0.144 0.000 1.997 89 Y HA -0.268 4.268 4.550 -0.022 0.000 0.265 89 Y C 0.253 176.217 175.900 0.106 0.000 1.193 89 Y CA 1.850 60.030 58.100 0.134 0.000 1.106 89 Y CB -2.150 36.382 38.460 0.120 0.000 0.940 89 Y HN 0.210 nan 8.280 nan 0.000 0.494 90 P HA -0.229 nan 4.420 nan 0.000 0.216 90 P C 1.706 179.073 177.300 0.111 0.000 1.167 90 P CA 2.284 65.476 63.100 0.153 0.000 0.914 90 P CB -0.365 31.416 31.700 0.136 0.000 0.793 91 V N -0.079 119.929 119.914 0.158 0.000 2.324 91 V HA -0.256 3.850 4.120 -0.024 0.000 0.250 91 V C 2.775 178.901 176.094 0.054 0.000 1.060 91 V CA 2.033 64.405 62.300 0.120 0.000 1.042 91 V CB -1.204 30.731 31.823 0.187 0.000 0.650 91 V HN 0.049 nan 8.190 nan 0.000 0.450 92 M N -0.078 119.559 119.600 0.061 0.000 2.358 92 M HA -0.092 4.374 4.480 -0.024 0.000 0.264 92 M C 2.568 178.838 176.300 -0.050 0.000 1.064 92 M CA 1.690 56.976 55.300 -0.023 0.000 1.093 92 M CB -1.819 30.780 32.600 -0.002 0.000 1.401 92 M HN 0.567 nan 8.290 nan 0.000 0.440 93 S N 0.863 116.557 115.700 -0.010 0.000 2.380 93 S HA -0.126 4.330 4.470 -0.024 0.000 0.229 93 S C 0.990 175.569 174.600 -0.035 0.000 1.050 93 S CA 2.355 60.545 58.200 -0.017 0.000 1.100 93 S CB -1.060 62.141 63.200 0.002 0.000 0.984 93 S HN 0.604 nan 8.310 nan 0.000 0.434 94 D N -0.274 120.106 120.400 -0.035 0.000 2.616 94 D HA 0.642 5.268 4.640 -0.024 0.000 0.238 94 D C -0.942 175.331 176.300 -0.044 0.000 1.354 94 D CA -0.549 53.426 54.000 -0.042 0.000 0.970 94 D CB 0.441 41.223 40.800 -0.029 0.000 1.369 94 D HN 0.430 nan 8.370 nan 0.000 0.585 95 I N 2.524 123.058 120.570 -0.060 0.000 2.503 95 I HA 0.266 4.422 4.170 -0.024 0.000 0.277 95 I C -1.798 174.287 176.117 -0.053 0.000 1.078 95 I CA -1.932 59.334 61.300 -0.057 0.000 1.184 95 I CB 1.580 39.535 38.000 -0.075 0.000 1.353 95 I HN 0.252 nan 8.210 nan 0.000 0.490 96 P HA -0.361 nan 4.420 nan 0.000 0.212 96 P C 1.769 179.048 177.300 -0.035 0.000 1.128 96 P CA 2.194 65.274 63.100 -0.033 0.000 0.961 96 P CB 0.234 31.918 31.700 -0.028 0.000 0.782 97 A N -1.373 121.425 122.820 -0.036 0.000 2.001 97 A HA -0.279 4.027 4.320 -0.024 0.000 0.224 97 A C 2.170 179.728 177.584 -0.043 0.000 1.203 97 A CA 2.380 54.394 52.037 -0.038 0.000 0.667 97 A CB -1.727 17.248 19.000 -0.042 0.000 0.823 97 A HN 0.250 nan 8.150 nan 0.000 0.473 98 L N -0.667 120.524 121.223 -0.054 0.000 2.007 98 L HA -0.021 4.305 4.340 -0.024 0.000 0.205 98 L C 2.529 179.370 176.870 -0.048 0.000 1.073 98 L CA 2.659 57.461 54.840 -0.064 0.000 0.744 98 L CB -1.099 40.907 42.059 -0.089 0.000 0.898 98 L HN 0.302 nan 8.230 nan 0.000 0.435 99 S N -0.621 115.053 115.700 -0.044 0.000 2.420 99 S HA -0.185 4.271 4.470 -0.024 0.000 0.237 99 S C 1.322 175.916 174.600 -0.010 0.000 1.023 99 S CA 1.465 59.649 58.200 -0.026 0.000 0.991 99 S CB -0.609 62.575 63.200 -0.027 0.000 0.792 99 S HN 0.612 nan 8.310 nan 0.000 0.488 100 D N 0.294 120.685 120.400 -0.014 0.000 2.336 100 D HA 0.142 4.768 4.640 -0.024 0.000 0.229 100 D C 1.110 177.411 176.300 0.001 0.000 1.061 100 D CA 0.324 54.321 54.000 -0.005 0.000 0.875 100 D CB 0.302 41.096 40.800 -0.011 0.000 0.904 100 D HN 0.429 nan 8.370 nan 0.000 0.525 101 L N -0.061 121.163 121.223 0.001 0.000 2.694 101 L HA 0.195 4.521 4.340 -0.024 0.000 0.228 101 L C 1.408 178.309 176.870 0.051 0.000 1.048 101 L CA 0.103 54.948 54.840 0.008 0.000 0.887 101 L CB -0.006 42.034 42.059 -0.032 0.000 1.265 101 L HN -0.063 nan 8.230 nan 0.000 0.492 102 I N -0.963 119.636 120.570 0.049 0.000 3.418 102 I HA 0.319 4.474 4.170 -0.024 0.000 0.279 102 I C 1.366 177.548 176.117 0.108 0.000 1.143 102 I CA 0.646 62.012 61.300 0.109 0.000 0.983 102 I CB 0.273 38.315 38.000 0.069 0.000 1.558 102 I HN 0.058 nan 8.210 nan 0.000 0.766 103 T N 0.105 114.731 114.554 0.121 0.000 2.966 103 T HA 0.396 4.732 4.350 -0.024 0.000 0.254 103 T C 0.242 174.978 174.700 0.059 0.000 0.961 103 T CA 0.905 63.054 62.100 0.083 0.000 0.915 103 T CB -0.107 68.811 68.868 0.084 0.000 1.186 103 T HN 1.709 nan 8.240 nan 0.000 0.505 104 S N 0.543 116.284 115.700 0.069 0.000 2.578 104 S HA 0.642 5.097 4.470 -0.024 0.000 0.285 104 S C -1.366 173.271 174.600 0.062 0.000 1.126 104 S CA -0.975 57.256 58.200 0.052 0.000 0.878 104 S CB 1.505 64.730 63.200 0.041 0.000 1.091 104 S HN 0.216 nan 8.310 nan 0.000 0.450 105 M N 3.374 123.004 119.600 0.050 0.000 2.446 105 M HA 0.843 5.309 4.480 -0.024 0.000 0.294 105 M C -2.007 174.345 176.300 0.086 0.000 1.158 105 M CA -0.633 54.705 55.300 0.064 0.000 0.899 105 M CB 2.018 34.625 32.600 0.012 0.000 1.687 105 M HN 1.061 nan 8.290 nan 0.000 0.455 106 V N 2.657 122.656 119.914 0.141 0.000 3.204 106 V HA 0.866 4.972 4.120 -0.024 0.000 0.298 106 V C -1.282 174.905 176.094 0.155 0.000 1.328 106 V CA -0.423 61.954 62.300 0.128 0.000 1.035 106 V CB 2.335 34.192 31.823 0.057 0.000 1.095 106 V HN 1.058 nan 8.190 nan 0.000 0.442 107 A N 2.982 125.816 122.820 0.022 0.000 2.425 107 A HA 0.824 5.130 4.320 -0.024 0.000 0.249 107 A C 1.010 178.473 177.584 -0.201 0.000 1.084 107 A CA 0.725 52.592 52.037 -0.283 0.000 0.781 107 A CB 0.651 19.465 19.000 -0.311 0.000 1.019 107 A HN 1.861 nan 8.150 nan 0.000 0.490 108 S N 1.325 116.859 115.700 -0.276 0.000 2.826 108 S HA 0.638 5.094 4.470 -0.024 0.000 0.193 108 S C 0.978 175.488 174.600 -0.149 0.000 0.838 108 S CA 0.768 58.873 58.200 -0.158 0.000 0.844 108 S CB -0.256 62.861 63.200 -0.138 0.000 0.816 108 S HN 1.649 nan 8.310 nan 0.000 0.626 109 G N -1.404 107.286 108.800 -0.183 0.000 2.975 109 G HA2 0.549 4.495 3.960 -0.024 0.000 0.291 109 G HA3 0.549 4.495 3.960 -0.024 0.000 0.291 109 G C -2.046 172.819 174.900 -0.058 0.000 1.334 109 G CA -0.409 44.633 45.100 -0.096 0.000 0.843 109 G HN 0.509 nan 8.290 nan 0.000 0.548 110 Y N 0.995 121.203 120.300 -0.154 0.000 2.359 110 Y HA 0.367 4.901 4.550 -0.027 0.000 0.336 110 Y C -1.231 174.511 175.900 -0.264 0.000 1.098 110 Y CA -0.799 57.180 58.100 -0.202 0.000 1.272 110 Y CB 1.305 39.673 38.460 -0.153 0.000 1.112 110 Y HN 0.383 nan 8.280 nan 0.000 0.481 111 D N 4.049 124.280 120.400 -0.282 0.000 2.198 111 D HA 0.249 4.875 4.640 -0.024 0.000 0.247 111 D C -1.227 174.873 176.300 -0.334 0.000 1.010 111 D CA -0.248 53.643 54.000 -0.182 0.000 0.880 111 D CB 1.851 42.630 40.800 -0.035 0.000 1.209 111 D HN 0.395 nan 8.370 nan 0.000 0.451 112 Y N 0.799 121.135 120.300 0.059 0.000 2.335 112 Y HA 0.447 4.990 4.550 -0.013 0.000 0.338 112 Y C 0.447 176.383 175.900 0.061 0.000 0.977 112 Y CA -0.598 57.531 58.100 0.049 0.000 1.114 112 Y CB 1.492 39.998 38.460 0.076 0.000 1.182 112 Y HN -0.020 nan 8.280 nan 0.000 0.463 113 R N 1.441 122.070 120.500 0.214 0.000 2.673 113 R HA 0.945 5.271 4.340 -0.024 0.000 0.281 113 R C -0.388 176.056 176.300 0.241 0.000 0.991 113 R CA -1.020 55.212 56.100 0.221 0.000 0.896 113 R CB 1.768 32.230 30.300 0.269 0.000 1.201 113 R HN 0.745 nan 8.270 nan 0.000 0.457 114 R N 0.404 120.917 120.500 0.022 0.000 2.912 114 R HA 0.340 4.666 4.340 -0.024 0.000 0.262 114 R C -1.060 174.775 176.300 -0.774 0.000 1.057 114 R CA -0.813 55.105 56.100 -0.305 0.000 0.981 114 R CB 0.645 30.839 30.300 -0.177 0.000 1.201 114 R HN 0.815 nan 8.270 nan 0.000 0.484 115 D N 0.539 120.229 120.400 -1.182 0.000 2.470 115 D HA 0.076 4.702 4.640 -0.024 0.000 0.226 115 D C -0.058 175.975 176.300 -0.446 0.000 1.196 115 D CA -0.181 53.194 54.000 -1.041 0.000 0.979 115 D CB 0.322 40.406 40.800 -1.194 0.000 1.059 115 D HN 0.473 nan 8.370 nan 0.000 0.515 116 D N 2.434 122.668 120.400 -0.275 0.000 2.203 116 D HA -0.247 4.379 4.640 -0.024 0.000 0.199 116 D C 1.205 177.431 176.300 -0.123 0.000 0.997 116 D CA 1.056 54.966 54.000 -0.150 0.000 0.863 116 D CB 0.096 40.848 40.800 -0.080 0.000 0.928 116 D HN 0.595 nan 8.370 nan 0.000 0.458 117 D N 0.196 120.523 120.400 -0.123 0.000 2.084 117 D HA -0.029 4.597 4.640 -0.024 0.000 0.194 117 D C 0.240 176.485 176.300 -0.092 0.000 0.990 117 D CA 1.577 55.528 54.000 -0.082 0.000 0.826 117 D CB 0.252 41.019 40.800 -0.054 0.000 0.971 117 D HN 0.198 nan 8.370 nan 0.000 0.453 118 A N -2.159 120.580 122.820 -0.136 0.000 2.602 118 A HA 0.591 4.897 4.320 -0.024 0.000 0.290 118 A C 0.692 178.173 177.584 -0.172 0.000 1.114 118 A CA -0.292 51.673 52.037 -0.120 0.000 0.683 118 A CB 0.891 19.846 19.000 -0.075 0.000 1.281 118 A HN 0.077 nan 8.150 nan 0.000 0.416 119 G N -0.513 108.209 108.800 -0.130 0.000 3.135 119 G HA2 0.398 4.343 3.960 -0.024 0.000 0.208 119 G HA3 0.398 4.343 3.960 -0.024 0.000 0.208 119 G C 1.253 176.068 174.900 -0.142 0.000 1.212 119 G CA 1.343 46.359 45.100 -0.140 0.000 0.928 119 G HN 1.798 nan 8.290 nan 0.000 0.500 120 L N -0.190 120.943 121.223 -0.150 0.000 2.034 120 L HA 0.149 4.474 4.340 -0.024 0.000 0.217 120 L C 1.527 178.412 176.870 0.025 0.000 1.077 120 L CA 1.997 56.803 54.840 -0.056 0.000 0.769 120 L CB -1.308 40.753 42.059 0.004 0.000 0.890 120 L HN 0.793 nan 8.230 nan 0.000 0.435 121 W N -3.926 117.358 121.300 -0.027 0.000 3.146 121 W HA 0.635 5.286 4.660 -0.015 0.000 0.319 121 W C -0.871 175.653 176.519 0.007 0.000 1.258 121 W CA -0.312 57.005 57.345 -0.046 0.000 1.189 121 W CB 0.867 30.357 29.460 0.050 0.000 1.412 121 W HN 0.097 nan 8.180 nan 0.000 0.567 122 S N 1.512 117.489 115.700 0.462 0.000 2.536 122 S HA 0.771 5.226 4.470 -0.024 0.000 0.298 122 S C -0.834 173.990 174.600 0.374 0.000 1.083 122 S CA -0.204 58.197 58.200 0.335 0.000 0.995 122 S CB 1.620 64.883 63.200 0.105 0.000 1.058 122 S HN 0.854 nan 8.310 nan 0.000 0.488 123 S N 2.370 118.233 115.700 0.272 0.000 2.541 123 S HA 0.825 5.281 4.470 -0.024 0.000 0.271 123 S C -0.990 173.551 174.600 -0.098 0.000 1.133 123 S CA -0.727 57.401 58.200 -0.121 0.000 0.876 123 S CB 1.433 64.198 63.200 -0.725 0.000 1.105 123 S HN 1.178 nan 8.310 nan 0.000 0.470 124 A N 1.638 124.323 122.820 -0.225 0.000 2.287 124 A HA 0.697 5.003 4.320 -0.024 0.000 0.317 124 A C -0.987 176.340 177.584 -0.429 0.000 1.220 124 A CA -0.498 51.354 52.037 -0.309 0.000 0.835 124 A CB 0.856 19.727 19.000 -0.215 0.000 1.180 124 A HN 0.847 nan 8.150 nan 0.000 0.500 125 D N 2.552 122.671 120.400 -0.469 0.000 2.414 125 D HA 0.424 5.049 4.640 -0.024 0.000 0.232 125 D C -1.051 175.000 176.300 -0.415 0.000 1.070 125 D CA -0.202 53.608 54.000 -0.318 0.000 0.839 125 D CB 1.105 41.840 40.800 -0.108 0.000 1.079 125 D HN 0.329 nan 8.370 nan 0.000 0.521 126 L N 4.580 125.611 121.223 -0.320 0.000 2.257 126 L HA 0.596 4.922 4.340 -0.024 0.000 0.290 126 L C -0.354 176.390 176.870 -0.209 0.000 1.044 126 L CA -0.096 54.593 54.840 -0.252 0.000 0.810 126 L CB 0.902 42.942 42.059 -0.032 0.000 1.193 126 L HN 0.481 nan 8.230 nan 0.000 0.425 127 T N 1.530 115.880 114.554 -0.341 0.000 2.932 127 T HA 0.715 5.051 4.350 -0.024 0.000 0.289 127 T C -0.791 173.623 174.700 -0.476 0.000 1.039 127 T CA -0.529 61.334 62.100 -0.396 0.000 1.024 127 T CB 1.322 69.852 68.868 -0.564 0.000 1.090 127 T HN 0.399 nan 8.240 nan 0.000 0.496 128 Y N -0.451 119.728 120.300 -0.201 0.000 2.553 128 Y HA 0.614 5.150 4.550 -0.023 0.000 0.347 128 Y C -0.475 175.375 175.900 -0.084 0.000 1.019 128 Y CA -1.266 56.766 58.100 -0.112 0.000 1.032 128 Y CB 2.272 40.681 38.460 -0.085 0.000 1.284 128 Y HN 0.585 nan 8.280 nan 0.000 0.466 129 V N 4.850 124.828 119.914 0.107 0.000 2.398 129 V HA 0.550 4.656 4.120 -0.024 0.000 0.286 129 V C -0.184 175.978 176.094 0.114 0.000 1.026 129 V CA -0.595 61.755 62.300 0.084 0.000 0.868 129 V CB 0.914 32.766 31.823 0.048 0.000 0.982 129 V HN 0.627 nan 8.190 nan 0.000 0.443 130 I N 2.209 122.862 120.570 0.139 0.000 2.934 130 I HA 0.935 5.091 4.170 -0.024 0.000 0.306 130 I C -0.276 175.962 176.117 0.201 0.000 1.110 130 I CA -0.592 60.806 61.300 0.163 0.000 1.019 130 I CB 2.837 40.941 38.000 0.173 0.000 1.227 130 I HN 0.598 nan 8.210 nan 0.000 0.434 131 T N 1.219 115.879 114.554 0.177 0.000 2.861 131 T HA 0.768 5.104 4.350 -0.024 0.000 0.287 131 T C -0.868 173.941 174.700 0.182 0.000 1.003 131 T CA -0.482 61.673 62.100 0.092 0.000 0.977 131 T CB 1.375 70.261 68.868 0.030 0.000 0.996 131 T HN 0.878 nan 8.240 nan 0.000 0.448 132 Y N -1.703 118.684 120.300 0.145 0.000 2.829 132 Y HA 0.913 5.449 4.550 -0.024 0.000 0.322 132 Y C -0.494 175.515 175.900 0.182 0.000 1.357 132 Y CA -1.198 56.979 58.100 0.127 0.000 1.081 132 Y CB 0.221 38.742 38.460 0.101 0.000 1.339 132 Y HN 0.843 nan 8.280 nan 0.000 0.469 133 E N 0.894 121.291 120.200 0.328 0.000 2.238 133 E HA 0.702 5.038 4.350 -0.024 0.000 0.267 133 E C -1.298 175.466 176.600 0.274 0.000 0.887 133 E CA -1.101 55.450 56.400 0.253 0.000 0.769 133 E CB 2.328 32.131 29.700 0.172 0.000 1.187 133 E HN 0.751 nan 8.360 nan 0.000 0.416 134 M N 0.000 119.716 119.600 0.193 0.000 2.572 134 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 134 M CA 0.000 55.325 55.300 0.041 0.000 0.988 134 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411