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 2q78_1_F DATA FIRST_RESID -2 DATA SEQUENCE HHHXXDFDFL EGKRLTEDVA LDETXVWNED IEXLDLHLVA TSALIGVVHR DATA SEQUENCE VSYELLSRYL PNDYTAVVVE TLARHVKAVP TGTRVAVGVR VVGVVGNRVK DATA SEQUENCE FRGIVXSGDE KILEAEFVRA IVPREKLRRL ALEKAE 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.239 175.328 -0.148 0.000 0.993 -2 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 -2 H CB 0.000 29.566 29.762 -0.326 0.000 1.292 -1 H N 1.111 120.292 119.070 0.184 0.000 2.597 -1 H HA 0.535 5.091 4.556 -0.000 0.000 0.303 -1 H C -0.257 175.280 175.328 0.350 0.000 1.057 -1 H CA -0.240 55.948 56.048 0.233 0.000 1.261 -1 H CB 1.029 30.936 29.762 0.243 0.000 1.397 -1 H HN 0.795 nan 8.280 nan 0.000 0.461 4 F N 1.472 121.314 119.950 -0.181 0.000 2.764 4 F HA 0.209 4.736 4.527 -0.000 0.000 0.310 4 F C 1.568 177.015 175.800 -0.589 0.000 1.124 4 F CA -0.466 57.247 58.000 -0.477 0.000 1.252 4 F CB 0.567 39.284 39.000 -0.471 0.000 1.010 4 F HN 0.174 nan 8.300 nan 0.000 0.518 5 D N 0.666 120.960 120.400 -0.176 0.000 2.265 5 D HA -0.206 4.434 4.640 -0.000 0.000 0.208 5 D C 2.129 178.339 176.300 -0.149 0.000 0.977 5 D CA 1.315 55.230 54.000 -0.142 0.000 0.871 5 D CB -0.366 40.396 40.800 -0.063 0.000 0.925 5 D HN 0.449 nan 8.370 nan 0.000 0.485 6 F N -0.427 119.468 119.950 -0.091 0.000 2.494 6 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 6 F C 1.689 177.372 175.800 -0.194 0.000 1.106 6 F CA 0.463 58.387 58.000 -0.128 0.000 1.452 6 F CB -0.790 38.145 39.000 -0.108 0.000 1.085 6 F HN -0.091 nan 8.300 nan 0.000 0.569 7 L N 0.149 121.020 121.223 -0.586 0.000 2.446 7 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 7 L C 0.869 177.536 176.870 -0.337 0.000 1.116 7 L CA 0.200 54.757 54.840 -0.472 0.000 0.844 7 L CB -0.492 41.265 42.059 -0.503 0.000 0.970 7 L HN 0.098 nan 8.230 nan 0.000 0.457 8 E N 0.360 120.394 120.200 -0.276 0.000 2.384 8 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 8 E C 1.003 177.494 176.600 -0.181 0.000 1.012 8 E CA 0.627 56.895 56.400 -0.221 0.000 0.901 8 E CB 0.635 30.232 29.700 -0.172 0.000 0.967 8 E HN 0.291 nan 8.360 nan 0.000 0.435 9 G N 2.761 111.462 108.800 -0.166 0.000 2.199 9 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 9 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 9 G C 0.126 174.965 174.900 -0.102 0.000 0.982 9 G CA -0.156 44.873 45.100 -0.118 0.000 0.632 9 G HN 0.339 nan 8.290 nan 0.000 0.529 10 K N 1.168 121.488 120.400 -0.133 0.000 2.355 10 K HA 0.518 4.838 4.320 -0.000 0.000 0.270 10 K C 0.961 177.568 176.600 0.011 0.000 1.003 10 K CA 0.162 56.405 56.287 -0.073 0.000 0.957 10 K CB 0.710 33.143 32.500 -0.112 0.000 0.939 10 K HN 0.889 nan 8.250 nan 0.000 0.482 11 R N 0.473 121.012 120.500 0.065 0.000 2.774 11 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 11 R C -1.332 175.037 176.300 0.116 0.000 1.000 11 R CA -1.177 54.979 56.100 0.093 0.000 0.906 11 R CB 1.076 31.412 30.300 0.059 0.000 1.227 11 R HN 0.308 nan 8.270 nan 0.000 0.468 12 L N 0.176 121.470 121.223 0.118 0.000 2.482 12 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 12 L C -1.587 175.332 176.870 0.082 0.000 0.957 12 L CA 0.101 55.001 54.840 0.100 0.000 0.836 12 L CB 2.930 45.054 42.059 0.108 0.000 1.324 12 L HN 0.856 nan 8.230 nan 0.000 0.406 13 T N 3.377 117.968 114.554 0.062 0.000 2.848 13 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 13 T C -1.079 173.645 174.700 0.040 0.000 0.995 13 T CA -0.520 61.610 62.100 0.050 0.000 0.970 13 T CB 1.617 70.511 68.868 0.043 0.000 0.976 13 T HN 0.613 nan 8.240 nan 0.000 0.441 14 E N 1.523 121.743 120.200 0.034 0.000 2.293 14 E HA 0.368 4.718 4.350 -0.000 0.000 0.270 14 E C -1.423 175.188 176.600 0.018 0.000 0.879 14 E CA -0.953 55.462 56.400 0.025 0.000 0.756 14 E CB 1.774 31.489 29.700 0.025 0.000 1.208 14 E HN 0.468 nan 8.360 nan 0.000 0.428 15 D N 1.235 121.644 120.400 0.015 0.000 2.264 15 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 15 D C -0.928 175.376 176.300 0.007 0.000 1.113 15 D CA -0.054 53.952 54.000 0.011 0.000 0.871 15 D CB 1.389 42.196 40.800 0.011 0.000 1.167 15 D HN -0.047 nan 8.370 nan 0.000 0.447 16 V N 1.481 121.397 119.914 0.003 0.000 2.604 16 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 16 V C 0.003 176.096 176.094 -0.002 0.000 1.043 16 V CA -1.203 61.096 62.300 -0.002 0.000 0.888 16 V CB 1.852 33.669 31.823 -0.009 0.000 0.995 16 V HN 0.674 nan 8.190 nan 0.000 0.429 17 A N 5.485 128.303 122.820 -0.002 0.000 2.354 17 A HA 0.650 4.970 4.320 -0.000 0.000 0.281 17 A C -0.268 177.314 177.584 -0.004 0.000 1.174 17 A CA -0.258 51.778 52.037 -0.002 0.000 0.828 17 A CB -0.107 18.891 19.000 -0.003 0.000 1.099 17 A HN 0.838 nan 8.150 nan 0.000 0.516 18 L N 3.933 125.156 121.223 0.000 0.000 2.363 18 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 18 L C 0.032 176.905 176.870 0.004 0.000 1.106 18 L CA -0.629 54.212 54.840 0.003 0.000 0.859 18 L CB 0.057 42.123 42.059 0.013 0.000 1.223 18 L HN 0.884 nan 8.230 nan 0.000 0.446 19 D N 0.619 121.018 120.400 -0.002 0.000 2.451 19 D HA 0.045 4.685 4.640 -0.000 0.000 0.259 19 D C 0.695 176.995 176.300 -0.001 0.000 1.201 19 D CA -0.630 53.366 54.000 -0.007 0.000 1.028 19 D CB 0.866 41.659 40.800 -0.011 0.000 1.095 19 D HN 0.216 nan 8.370 nan 0.000 0.539 20 E N -1.282 118.911 120.200 -0.012 0.000 2.427 20 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 20 E C 0.486 177.091 176.600 0.008 0.000 1.028 20 E CA 0.335 56.732 56.400 -0.006 0.000 0.864 20 E CB -0.316 29.368 29.700 -0.028 0.000 0.813 20 E HN 0.616 nan 8.360 nan 0.000 0.514 24 W N 6.809 128.129 121.300 0.034 0.000 2.446 24 W HA 0.436 5.095 4.660 -0.000 0.000 0.316 24 W C 0.590 177.120 176.519 0.017 0.000 1.376 24 W CA 0.022 57.381 57.345 0.024 0.000 1.300 24 W CB 0.668 30.142 29.460 0.024 0.000 1.351 24 W HN 0.808 nan 8.180 nan 0.000 0.530 25 N N 2.313 120.873 118.700 -0.233 0.000 2.194 25 N HA -0.003 4.737 4.740 -0.000 0.000 0.231 25 N C 0.647 175.933 175.510 -0.374 0.000 1.247 25 N CA -0.071 52.793 53.050 -0.310 0.000 0.884 25 N CB -0.148 38.269 38.487 -0.118 0.000 1.146 25 N HN 0.572 nan 8.380 nan 0.000 0.516 26 E N -0.042 119.852 120.200 -0.511 0.000 2.106 26 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 26 E C -0.314 176.082 176.600 -0.341 0.000 0.984 26 E CA 0.908 57.144 56.400 -0.273 0.000 0.806 26 E CB 0.071 29.776 29.700 0.009 0.000 0.750 26 E HN 0.359 nan 8.360 nan 0.000 0.458 27 D N -0.657 119.349 120.400 -0.657 0.000 2.217 27 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 27 D C 0.390 176.442 176.300 -0.413 0.000 1.054 27 D CA -0.358 53.360 54.000 -0.471 0.000 0.838 27 D CB 1.473 41.956 40.800 -0.529 0.000 1.162 27 D HN -0.186 nan 8.370 nan 0.000 0.472 28 I N 2.801 123.230 120.570 -0.235 0.000 2.480 28 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 28 I C 1.731 177.764 176.117 -0.141 0.000 1.124 28 I CA 0.704 61.901 61.300 -0.172 0.000 1.444 28 I CB -1.045 36.888 38.000 -0.112 0.000 1.098 28 I HN 0.566 nan 8.210 nan 0.000 0.428 32 D N 1.121 121.515 120.400 -0.011 0.000 2.317 32 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 32 D C 1.738 178.002 176.300 -0.060 0.000 0.966 32 D CA 0.606 54.618 54.000 0.020 0.000 0.876 32 D CB 0.151 40.955 40.800 0.007 0.000 0.927 32 D HN 0.368 nan 8.370 nan 0.000 0.519 33 L N 0.352 121.510 121.223 -0.108 0.000 2.376 33 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 33 L C 0.151 176.715 176.870 -0.510 0.000 1.133 33 L CA 0.534 55.223 54.840 -0.252 0.000 0.816 33 L CB -1.127 40.896 42.059 -0.061 0.000 0.933 33 L HN 0.235 nan 8.230 nan 0.000 0.449 34 H N -1.752 117.363 119.070 0.074 0.000 2.315 34 H HA -0.199 4.357 4.556 -0.000 0.000 0.324 34 H C -0.339 175.057 175.328 0.114 0.000 0.996 34 H CA 0.014 56.111 56.048 0.082 0.000 1.090 34 H CB -2.547 27.244 29.762 0.048 0.000 1.580 34 H HN 0.225 nan 8.280 nan 0.000 0.374 35 L N 0.422 121.762 121.223 0.194 0.000 2.436 35 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 35 L C 0.685 177.693 176.870 0.229 0.000 1.168 35 L CA -1.080 53.874 54.840 0.190 0.000 0.815 35 L CB 0.864 43.033 42.059 0.184 0.000 1.109 35 L HN 0.217 nan 8.230 nan 0.000 0.462 36 V N 1.809 121.821 119.914 0.164 0.000 2.546 36 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 36 V C 0.687 176.868 176.094 0.146 0.000 1.050 36 V CA -0.603 61.781 62.300 0.141 0.000 0.981 36 V CB 1.306 33.176 31.823 0.078 0.000 0.990 36 V HN 0.895 nan 8.190 nan 0.000 0.474 37 A N 3.840 126.745 122.820 0.143 0.000 2.407 37 A HA 0.349 4.669 4.320 -0.000 0.000 0.248 37 A C 1.453 179.060 177.584 0.039 0.000 1.082 37 A CA 0.210 52.318 52.037 0.118 0.000 0.785 37 A CB 0.137 19.236 19.000 0.166 0.000 1.020 37 A HN 0.925 nan 8.150 nan 0.000 0.489 38 T N 1.507 116.086 114.554 0.042 0.000 2.684 38 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 38 T C 2.310 176.954 174.700 -0.093 0.000 1.036 38 T CA 2.359 64.454 62.100 -0.008 0.000 1.148 38 T CB -0.429 68.490 68.868 0.085 0.000 0.863 38 T HN 1.035 nan 8.240 nan 0.000 0.436 39 S N 2.084 117.755 115.700 -0.047 0.000 2.382 39 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 39 S C 2.421 176.956 174.600 -0.108 0.000 1.027 39 S CA 0.976 59.132 58.200 -0.075 0.000 0.991 39 S CB -0.669 62.516 63.200 -0.026 0.000 0.823 39 S HN 0.521 nan 8.310 nan 0.000 0.469 40 A N 2.011 124.790 122.820 -0.070 0.000 1.933 40 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 40 A C 2.327 179.834 177.584 -0.129 0.000 1.175 40 A CA 1.324 53.316 52.037 -0.076 0.000 0.628 40 A CB -0.830 18.156 19.000 -0.023 0.000 0.814 40 A HN 0.540 nan 8.150 nan 0.000 0.444 41 L N -0.654 120.472 121.223 -0.162 0.000 2.093 41 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 41 L C 2.441 179.151 176.870 -0.267 0.000 1.085 41 L CA 1.067 55.780 54.840 -0.211 0.000 0.755 41 L CB -0.467 41.412 42.059 -0.299 0.000 0.904 41 L HN 0.387 nan 8.230 nan 0.000 0.435 42 I N -0.280 120.100 120.570 -0.317 0.000 2.226 42 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 42 I C 2.601 178.305 176.117 -0.688 0.000 1.100 42 I CA 1.458 62.457 61.300 -0.501 0.000 1.374 42 I CB -0.760 36.969 38.000 -0.451 0.000 1.057 42 I HN 0.264 nan 8.210 nan 0.000 0.413 43 G N 0.368 108.911 108.800 -0.430 0.000 2.422 43 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 43 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 43 G C 1.720 176.493 174.900 -0.213 0.000 1.146 43 G CA 0.764 45.683 45.100 -0.301 0.000 0.769 43 G HN 0.227 nan 8.290 nan 0.000 0.547 44 V N 0.612 120.415 119.914 -0.185 0.000 2.287 44 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 44 V C 3.045 179.064 176.094 -0.124 0.000 1.053 44 V CA 1.710 63.936 62.300 -0.123 0.000 1.027 44 V CB -0.548 31.215 31.823 -0.101 0.000 0.646 44 V HN 0.255 nan 8.190 nan 0.000 0.447 45 V N -0.464 119.334 119.914 -0.193 0.000 2.343 45 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 45 V C 2.223 178.218 176.094 -0.165 0.000 1.051 45 V CA 2.299 64.501 62.300 -0.164 0.000 1.036 45 V CB -0.964 30.730 31.823 -0.215 0.000 0.654 45 V HN 0.673 nan 8.190 nan 0.000 0.451 46 H N -0.467 118.362 119.070 -0.403 0.000 2.353 46 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 46 H C 2.629 177.855 175.328 -0.170 0.000 1.090 46 H CA 1.523 57.323 56.048 -0.414 0.000 1.327 46 H CB 0.066 29.612 29.762 -0.359 0.000 1.383 46 H HN 0.240 nan 8.280 nan 0.000 0.508 47 R N 0.902 121.412 120.500 0.017 0.000 2.105 47 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 47 R C 2.142 178.479 176.300 0.061 0.000 1.135 47 R CA 1.259 57.381 56.100 0.037 0.000 0.967 47 R CB -0.152 30.149 30.300 0.002 0.000 0.861 47 R HN 0.114 nan 8.270 nan 0.000 0.442 48 V N 0.838 120.770 119.914 0.029 0.000 2.490 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 48 V C 2.404 178.523 176.094 0.040 0.000 1.061 48 V CA 1.985 64.311 62.300 0.043 0.000 1.064 48 V CB -0.305 31.543 31.823 0.041 0.000 0.670 48 V HN 0.582 nan 8.190 nan 0.000 0.461 49 S N -0.714 114.978 115.700 -0.012 0.000 2.383 49 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 49 S C 2.018 176.579 174.600 -0.065 0.000 1.026 49 S CA 1.472 59.562 58.200 -0.183 0.000 0.981 49 S CB -0.728 62.124 63.200 -0.579 0.000 0.818 49 S HN 0.623 nan 8.310 nan 0.000 0.472 50 Y N 2.240 122.499 120.300 -0.069 0.000 2.242 50 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 50 Y C 2.556 178.468 175.900 0.021 0.000 1.137 50 Y CA 1.853 59.947 58.100 -0.010 0.000 1.181 50 Y CB -0.309 38.144 38.460 -0.012 0.000 0.989 50 Y HN 0.397 nan 8.280 nan 0.000 0.527 51 E N 0.575 120.836 120.200 0.101 0.000 2.077 51 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 51 E C 2.160 178.746 176.600 -0.023 0.000 0.989 51 E CA 1.551 57.978 56.400 0.045 0.000 0.800 51 E CB -0.639 29.099 29.700 0.064 0.000 0.746 51 E HN 0.617 nan 8.360 nan 0.000 0.452 52 L N -0.091 121.148 121.223 0.027 0.000 1.970 52 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 52 L C 2.376 179.300 176.870 0.089 0.000 1.071 52 L CA 1.515 56.414 54.840 0.098 0.000 0.751 52 L CB -0.308 41.873 42.059 0.202 0.000 0.889 52 L HN 0.256 nan 8.230 nan 0.000 0.432 53 L N -0.105 121.140 121.223 0.037 0.000 2.127 53 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 53 L C 2.779 179.577 176.870 -0.120 0.000 1.089 53 L CA 1.526 56.371 54.840 0.008 0.000 0.757 53 L CB -0.586 41.423 42.059 -0.083 0.000 0.899 53 L HN 0.538 nan 8.230 nan 0.000 0.434 54 S N -0.714 114.806 115.700 -0.299 0.000 2.481 54 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 54 S C 1.914 176.412 174.600 -0.171 0.000 0.996 54 S CA 0.303 58.340 58.200 -0.273 0.000 0.942 54 S CB -0.200 62.826 63.200 -0.291 0.000 0.768 54 S HN 0.363 nan 8.310 nan 0.000 0.520 55 R N -0.445 119.893 120.500 -0.270 0.000 2.148 55 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 55 R C 1.023 177.025 176.300 -0.498 0.000 1.088 55 R CA 1.440 57.252 56.100 -0.480 0.000 0.985 55 R CB -0.235 29.564 30.300 -0.836 0.000 0.880 55 R HN 0.572 nan 8.270 nan 0.000 0.451 56 Y N -0.973 119.364 120.300 0.061 0.000 2.467 56 Y HA 0.277 4.827 4.550 -0.000 0.000 0.259 56 Y C 0.448 176.486 175.900 0.229 0.000 1.084 56 Y CA -0.631 57.560 58.100 0.153 0.000 1.275 56 Y CB 0.391 38.993 38.460 0.236 0.000 1.208 56 Y HN -0.169 nan 8.280 nan 0.000 0.511 57 L N 3.585 124.974 121.223 0.276 0.000 2.453 57 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 57 L C -2.028 174.961 176.870 0.198 0.000 1.182 57 L CA -1.809 53.181 54.840 0.250 0.000 0.858 57 L CB 0.157 42.300 42.059 0.141 0.000 1.120 57 L HN -0.117 nan 8.230 nan 0.000 0.474 58 P HA 0.001 nan 4.420 nan 0.000 0.266 58 P C 0.022 177.521 177.300 0.330 0.000 1.193 58 P CA -0.093 63.122 63.100 0.192 0.000 0.770 58 P CB 0.444 32.254 31.700 0.183 0.000 0.836 59 N N 1.396 120.280 118.700 0.307 0.000 2.453 59 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 59 N C 0.715 176.355 175.510 0.217 0.000 1.041 59 N CA 0.955 54.141 53.050 0.227 0.000 0.900 59 N CB -0.314 38.276 38.487 0.171 0.000 0.961 59 N HN 0.545 nan 8.380 nan 0.000 0.443 60 D N -1.400 119.168 120.400 0.280 0.000 2.340 60 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 60 D C -0.087 176.221 176.300 0.013 0.000 1.039 60 D CA 0.097 54.173 54.000 0.126 0.000 0.866 60 D CB -0.384 40.452 40.800 0.061 0.000 0.913 60 D HN 0.145 nan 8.370 nan 0.000 0.523 61 Y N -0.103 120.294 120.300 0.161 0.000 2.457 61 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 61 Y C 0.916 176.887 175.900 0.118 0.000 1.119 61 Y CA -0.727 57.456 58.100 0.139 0.000 1.143 61 Y CB 2.146 40.701 38.460 0.158 0.000 1.230 61 Y HN -0.256 nan 8.280 nan 0.000 0.469 62 T N 0.536 115.239 114.554 0.247 0.000 2.742 62 T HA 0.912 5.262 4.350 -0.000 0.000 0.282 62 T C -1.703 173.121 174.700 0.208 0.000 1.025 62 T CA -0.556 61.692 62.100 0.247 0.000 1.020 62 T CB 1.150 70.152 68.868 0.224 0.000 1.317 62 T HN 0.794 nan 8.240 nan 0.000 0.538 63 A N 1.023 124.000 122.820 0.261 0.000 2.488 63 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 63 A C -0.995 176.702 177.584 0.188 0.000 1.045 63 A CA -0.516 51.626 52.037 0.174 0.000 0.703 63 A CB 1.152 20.227 19.000 0.124 0.000 1.271 63 A HN 1.427 nan 8.150 nan 0.000 0.400 64 V N 0.157 120.129 119.914 0.097 0.000 2.823 64 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 64 V C -0.109 175.997 176.094 0.021 0.000 1.072 64 V CA -0.963 61.364 62.300 0.046 0.000 0.937 64 V CB 1.367 33.206 31.823 0.027 0.000 1.013 64 V HN 0.774 nan 8.190 nan 0.000 0.430 65 V N 4.227 124.119 119.914 -0.037 0.000 2.521 65 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 65 V C 1.297 177.385 176.094 -0.010 0.000 1.034 65 V CA 0.802 63.059 62.300 -0.071 0.000 1.045 65 V CB 1.143 32.795 31.823 -0.285 0.000 0.974 65 V HN 1.115 nan 8.190 nan 0.000 0.480 66 V N 1.286 121.215 119.914 0.023 0.000 3.635 66 V HA 0.474 4.594 4.120 -0.000 0.000 0.266 66 V C 0.410 176.532 176.094 0.048 0.000 1.316 66 V CA 0.363 62.683 62.300 0.033 0.000 1.060 66 V CB 0.190 32.034 31.823 0.034 0.000 0.820 66 V HN 0.825 nan 8.190 nan 0.000 0.447 67 E N -0.435 119.807 120.200 0.070 0.000 2.335 67 E HA 0.588 4.938 4.350 -0.000 0.000 0.280 67 E C -1.475 175.217 176.600 0.153 0.000 0.918 67 E CA -0.252 56.203 56.400 0.092 0.000 0.765 67 E CB 2.528 32.276 29.700 0.080 0.000 1.218 67 E HN 0.235 nan 8.360 nan 0.000 0.425 68 T N 3.199 117.845 114.554 0.153 0.000 2.956 68 T HA 0.563 4.913 4.350 -0.000 0.000 0.312 68 T C -2.158 172.630 174.700 0.147 0.000 1.151 68 T CA -0.573 61.656 62.100 0.214 0.000 1.024 68 T CB 1.167 70.188 68.868 0.256 0.000 1.140 68 T HN 0.324 nan 8.240 nan 0.000 0.473 69 L N 3.812 125.132 121.223 0.162 0.000 2.436 69 L HA 0.978 5.318 4.340 -0.000 0.000 0.268 69 L C -1.336 175.592 176.870 0.098 0.000 0.974 69 L CA -0.312 54.592 54.840 0.107 0.000 0.826 69 L CB 1.536 43.656 42.059 0.102 0.000 1.291 69 L HN 0.872 nan 8.230 nan 0.000 0.406 70 A N 4.670 127.522 122.820 0.053 0.000 2.520 70 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 70 A C -1.193 176.407 177.584 0.027 0.000 1.051 70 A CA -0.734 51.321 52.037 0.029 0.000 0.690 70 A CB 1.533 20.518 19.000 -0.024 0.000 1.281 70 A HN 0.663 nan 8.150 nan 0.000 0.402 71 R N 0.995 121.513 120.500 0.030 0.000 2.387 71 R HA 0.379 4.719 4.340 -0.000 0.000 0.314 71 R C -0.960 175.379 176.300 0.065 0.000 0.958 71 R CA -0.460 55.665 56.100 0.041 0.000 0.846 71 R CB 1.597 31.918 30.300 0.035 0.000 1.147 71 R HN 0.870 nan 8.270 nan 0.000 0.447 72 H N 3.220 122.262 119.070 -0.046 0.000 2.724 72 H HA 0.131 4.687 4.556 0.000 0.000 0.278 72 H C 1.056 176.347 175.328 -0.062 0.000 1.159 72 H CA -0.651 55.359 56.048 -0.063 0.000 1.254 72 H CB 0.892 30.598 29.762 -0.094 0.000 1.412 72 H HN 0.506 nan 8.280 nan 0.000 0.488 73 V N 1.591 121.611 119.914 0.176 0.000 3.125 73 V HA 0.248 4.368 4.120 -0.000 0.000 0.249 73 V C 0.628 176.730 176.094 0.014 0.000 1.113 73 V CA 0.485 62.816 62.300 0.052 0.000 1.106 73 V CB 0.072 31.919 31.823 0.040 0.000 0.768 73 V HN 0.444 nan 8.190 nan 0.000 0.468 74 K N 0.647 121.087 120.400 0.066 0.000 2.426 74 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 74 K C -0.500 176.106 176.600 0.009 0.000 0.941 74 K CA -0.273 56.019 56.287 0.008 0.000 0.808 74 K CB 2.376 34.892 32.500 0.027 0.000 1.265 74 K HN 0.383 nan 8.250 nan 0.000 0.432 75 A N 2.079 124.855 122.820 -0.074 0.000 2.407 75 A HA 0.431 4.751 4.320 -0.000 0.000 0.248 75 A C -0.844 176.758 177.584 0.029 0.000 1.082 75 A CA -0.410 51.590 52.037 -0.062 0.000 0.785 75 A CB 0.937 19.870 19.000 -0.111 0.000 1.020 75 A HN 0.430 nan 8.150 nan 0.000 0.489 76 V N 4.527 124.482 119.914 0.068 0.000 2.668 76 V HA 0.588 4.708 4.120 -0.000 0.000 0.304 76 V C -2.617 173.527 176.094 0.083 0.000 1.071 76 V CA -1.828 60.514 62.300 0.069 0.000 0.894 76 V CB 2.646 34.513 31.823 0.073 0.000 1.008 76 V HN 0.880 nan 8.190 nan 0.000 0.425 77 P HA 0.286 nan 4.420 nan 0.000 0.277 77 P C -0.185 177.225 177.300 0.183 0.000 1.240 77 P CA 0.047 63.242 63.100 0.157 0.000 0.798 77 P CB 0.862 32.658 31.700 0.160 0.000 0.979 78 T N -2.123 112.579 114.554 0.247 0.000 2.903 78 T HA 0.361 4.711 4.350 -0.000 0.000 0.314 78 T C 1.264 176.003 174.700 0.065 0.000 1.078 78 T CA 0.606 62.782 62.100 0.126 0.000 1.114 78 T CB -0.248 68.673 68.868 0.088 0.000 0.987 78 T HN 0.850 nan 8.240 nan 0.000 0.548 79 G N 1.394 110.202 108.800 0.013 0.000 2.213 79 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 79 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 79 G C 0.277 175.187 174.900 0.018 0.000 0.991 79 G CA 0.074 45.170 45.100 -0.006 0.000 0.629 79 G HN 1.072 nan 8.290 nan 0.000 0.517 80 T N 1.022 115.597 114.554 0.035 0.000 2.904 80 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 80 T C 0.411 175.122 174.700 0.018 0.000 1.018 80 T CA -0.023 62.095 62.100 0.031 0.000 1.075 80 T CB 1.615 70.507 68.868 0.040 0.000 0.986 80 T HN 0.459 nan 8.240 nan 0.000 0.523 81 R N 2.057 122.565 120.500 0.014 0.000 2.265 81 R HA 0.542 4.882 4.340 -0.000 0.000 0.328 81 R C -0.776 175.530 176.300 0.009 0.000 0.969 81 R CA -0.583 55.523 56.100 0.009 0.000 0.832 81 R CB 0.423 30.728 30.300 0.009 0.000 1.139 81 R HN 0.548 nan 8.270 nan 0.000 0.457 82 V N 1.372 121.289 119.914 0.005 0.000 2.667 82 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 82 V C 0.029 176.126 176.094 0.005 0.000 1.048 82 V CA -1.156 61.147 62.300 0.004 0.000 0.928 82 V CB 1.617 33.437 31.823 -0.005 0.000 1.004 82 V HN 0.832 nan 8.190 nan 0.000 0.444 83 A N 3.580 126.405 122.820 0.008 0.000 2.362 83 A HA 0.719 5.039 4.320 -0.000 0.000 0.276 83 A C -0.291 177.301 177.584 0.012 0.000 1.153 83 A CA -0.397 51.647 52.037 0.012 0.000 0.813 83 A CB 0.540 19.549 19.000 0.015 0.000 1.081 83 A HN 1.254 nan 8.150 nan 0.000 0.507 84 V N 2.736 122.659 119.914 0.016 0.000 2.407 84 V HA 0.661 4.781 4.120 -0.000 0.000 0.291 84 V C 0.620 176.738 176.094 0.039 0.000 1.018 84 V CA -0.063 62.248 62.300 0.019 0.000 0.842 84 V CB 1.674 33.501 31.823 0.006 0.000 0.996 84 V HN 1.150 nan 8.190 nan 0.000 0.426 85 G N 3.293 112.125 108.800 0.054 0.000 2.461 85 G HA2 0.747 4.707 3.960 -0.000 0.000 0.323 85 G HA3 0.747 4.707 3.960 -0.000 0.000 0.323 85 G C -0.900 174.065 174.900 0.109 0.000 1.229 85 G CA -0.588 44.555 45.100 0.072 0.000 0.941 85 G HN 1.007 nan 8.290 nan 0.000 0.477 86 V N -0.042 119.951 119.914 0.132 0.000 2.962 86 V HA 0.985 5.105 4.120 -0.000 0.000 0.313 86 V C -0.664 175.543 176.094 0.187 0.000 1.099 86 V CA -1.382 61.033 62.300 0.193 0.000 0.971 86 V CB 1.880 33.842 31.823 0.231 0.000 1.028 86 V HN 1.175 nan 8.190 nan 0.000 0.430 87 R N 1.693 122.310 120.500 0.195 0.000 2.668 87 R HA 0.803 5.143 4.340 -0.000 0.000 0.272 87 R C -1.834 174.464 176.300 -0.005 0.000 1.019 87 R CA -0.860 55.305 56.100 0.108 0.000 0.894 87 R CB 2.048 32.368 30.300 0.033 0.000 1.228 87 R HN 0.549 nan 8.270 nan 0.000 0.460 88 V N 3.549 123.362 119.914 -0.168 0.000 2.470 88 V HA 0.024 4.144 4.120 -0.000 0.000 0.276 88 V C 1.467 177.374 176.094 -0.311 0.000 1.040 88 V CA -0.022 61.992 62.300 -0.478 0.000 1.008 88 V CB 1.122 32.649 31.823 -0.493 0.000 0.990 88 V HN 0.773 nan 8.190 nan 0.000 0.477 89 V N 2.308 122.025 119.914 -0.328 0.000 3.125 89 V HA 0.667 4.787 4.120 -0.000 0.000 0.249 89 V C 0.815 176.789 176.094 -0.201 0.000 1.113 89 V CA 1.080 63.256 62.300 -0.208 0.000 1.106 89 V CB -0.106 31.622 31.823 -0.159 0.000 0.768 89 V HN 0.960 nan 8.190 nan 0.000 0.468 90 G N -1.054 107.593 108.800 -0.255 0.000 2.506 90 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 90 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 90 G C -1.999 172.757 174.900 -0.239 0.000 1.425 90 G CA -0.078 44.896 45.100 -0.210 0.000 0.788 90 G HN 0.341 nan 8.290 nan 0.000 0.490 91 V N 0.026 119.830 119.914 -0.183 0.000 2.577 91 V HA 0.638 4.758 4.120 -0.000 0.000 0.303 91 V C -0.593 175.443 176.094 -0.097 0.000 1.042 91 V CA -0.634 61.569 62.300 -0.161 0.000 0.872 91 V CB 1.687 33.411 31.823 -0.164 0.000 0.998 91 V HN 0.710 nan 8.190 nan 0.000 0.423 92 V N 4.645 124.516 119.914 -0.072 0.000 2.409 92 V HA 0.807 4.927 4.120 -0.000 0.000 0.290 92 V C 0.883 176.974 176.094 -0.006 0.000 1.017 92 V CA 0.458 62.736 62.300 -0.038 0.000 0.841 92 V CB 0.719 32.519 31.823 -0.039 0.000 1.003 92 V HN 1.258 nan 8.190 nan 0.000 0.426 93 G N 5.307 114.119 108.800 0.019 0.000 2.611 93 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 93 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 93 G C 0.653 175.638 174.900 0.142 0.000 1.233 93 G CA 0.678 45.817 45.100 0.065 0.000 0.993 93 G HN 1.169 nan 8.290 nan 0.000 0.553 94 N N 1.324 120.101 118.700 0.129 0.000 2.362 94 N HA 0.091 4.831 4.740 -0.000 0.000 0.211 94 N C 0.234 175.708 175.510 -0.060 0.000 1.170 94 N CA 0.299 53.390 53.050 0.068 0.000 0.828 94 N CB 0.075 38.631 38.487 0.115 0.000 1.034 94 N HN 0.460 nan 8.380 nan 0.000 0.475 95 R N 0.573 121.046 120.500 -0.045 0.000 2.295 95 R HA 0.384 4.724 4.340 -0.000 0.000 0.324 95 R C -0.813 175.412 176.300 -0.124 0.000 0.968 95 R CA -0.806 55.255 56.100 -0.066 0.000 0.837 95 R CB 1.614 31.892 30.300 -0.037 0.000 1.133 95 R HN -0.064 nan 8.270 nan 0.000 0.450 96 V N 3.259 123.080 119.914 -0.156 0.000 2.370 96 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 96 V C 0.516 176.425 176.094 -0.308 0.000 1.023 96 V CA -0.856 61.267 62.300 -0.294 0.000 0.857 96 V CB 1.619 33.220 31.823 -0.370 0.000 0.985 96 V HN 0.499 nan 8.190 nan 0.000 0.443 97 K N 3.945 124.121 120.400 -0.373 0.000 2.201 97 K HA 0.598 4.918 4.320 -0.000 0.000 0.278 97 K C -1.458 174.795 176.600 -0.579 0.000 1.027 97 K CA -0.327 55.767 56.287 -0.323 0.000 0.909 97 K CB 0.703 33.077 32.500 -0.211 0.000 1.062 97 K HN 0.504 nan 8.250 nan 0.000 0.465 98 F N 2.128 121.764 119.950 -0.524 0.000 2.561 98 F HA 0.497 5.024 4.527 -0.000 0.000 0.321 98 F C 0.361 175.830 175.800 -0.552 0.000 1.065 98 F CA -0.871 56.726 58.000 -0.673 0.000 0.934 98 F CB 1.921 40.107 39.000 -1.358 0.000 1.215 98 F HN 0.310 nan 8.300 nan 0.000 0.471 99 R N 0.296 120.744 120.500 -0.085 0.000 2.664 99 R HA 0.803 5.143 4.340 -0.000 0.000 0.286 99 R C -0.569 175.820 176.300 0.148 0.000 0.967 99 R CA -0.966 55.148 56.100 0.023 0.000 0.933 99 R CB 2.057 32.369 30.300 0.021 0.000 1.146 99 R HN 0.870 nan 8.270 nan 0.000 0.468 100 G N 1.475 110.423 108.800 0.247 0.000 2.667 100 G HA2 0.612 4.572 3.960 -0.000 0.000 0.298 100 G HA3 0.612 4.572 3.960 -0.000 0.000 0.298 100 G C -1.883 173.109 174.900 0.153 0.000 1.377 100 G CA -0.364 44.899 45.100 0.271 0.000 0.964 100 G HN 0.427 nan 8.290 nan 0.000 0.493 101 I N 1.358 121.987 120.570 0.099 0.000 2.619 101 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 101 I C -0.643 175.490 176.117 0.027 0.000 1.100 101 I CA -0.577 60.755 61.300 0.054 0.000 1.043 101 I CB 2.190 40.219 38.000 0.048 0.000 1.239 101 I HN 0.420 nan 8.210 nan 0.000 0.420 105 G N 4.107 112.915 108.800 0.013 0.000 2.629 105 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.313 105 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.313 105 G C 0.694 175.601 174.900 0.012 0.000 1.217 105 G CA 1.251 46.358 45.100 0.013 0.000 0.994 105 G HN 1.586 nan 8.290 nan 0.000 0.549 106 D N 1.061 121.468 120.400 0.012 0.000 2.355 106 D HA 0.374 5.014 4.640 -0.000 0.000 0.218 106 D C 0.985 177.292 176.300 0.012 0.000 1.004 106 D CA 1.493 55.500 54.000 0.011 0.000 0.880 106 D CB -0.028 40.778 40.800 0.010 0.000 0.911 106 D HN 0.490 nan 8.370 nan 0.000 0.528 107 E N 0.457 120.665 120.200 0.013 0.000 2.167 107 E HA 0.251 4.601 4.350 -0.000 0.000 0.284 107 E C -0.449 176.160 176.600 0.016 0.000 1.016 107 E CA -0.380 56.028 56.400 0.014 0.000 0.817 107 E CB 1.676 31.385 29.700 0.015 0.000 1.080 107 E HN 0.424 nan 8.360 nan 0.000 0.397 108 K N 4.317 124.726 120.400 0.016 0.000 2.383 108 K HA 0.076 4.396 4.320 -0.000 0.000 0.286 108 K C 0.732 177.347 176.600 0.025 0.000 1.051 108 K CA -0.248 56.050 56.287 0.018 0.000 0.974 108 K CB 0.387 32.898 32.500 0.018 0.000 0.968 108 K HN 0.357 nan 8.250 nan 0.000 0.475 109 I N 4.048 124.631 120.570 0.022 0.000 2.729 109 I HA 0.097 4.267 4.170 -0.000 0.000 0.256 109 I C 0.612 176.749 176.117 0.034 0.000 1.115 109 I CA 0.497 61.821 61.300 0.040 0.000 1.446 109 I CB -0.435 37.570 38.000 0.009 0.000 1.176 109 I HN 0.594 nan 8.210 nan 0.000 0.446 110 L N 0.872 122.078 121.223 -0.027 0.000 2.466 110 L HA 0.368 4.708 4.340 -0.000 0.000 0.258 110 L C -1.224 175.636 176.870 -0.017 0.000 0.973 110 L CA -0.382 54.424 54.840 -0.057 0.000 0.826 110 L CB 2.461 44.405 42.059 -0.191 0.000 1.372 110 L HN 0.233 nan 8.230 nan 0.000 0.409 111 E N 3.771 123.975 120.200 0.007 0.000 2.288 111 E HA 0.868 5.218 4.350 -0.000 0.000 0.268 111 E C -1.615 175.020 176.600 0.059 0.000 0.885 111 E CA -1.070 55.353 56.400 0.038 0.000 0.767 111 E CB 2.547 32.272 29.700 0.043 0.000 1.220 111 E HN 0.688 nan 8.360 nan 0.000 0.427 112 A N 1.890 124.782 122.820 0.119 0.000 2.556 112 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 112 A C -1.364 176.387 177.584 0.278 0.000 1.091 112 A CA -0.747 51.406 52.037 0.194 0.000 0.704 112 A CB 2.097 21.221 19.000 0.207 0.000 1.300 112 A HN 0.748 nan 8.150 nan 0.000 0.406 113 E N 0.503 120.888 120.200 0.307 0.000 2.263 113 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 113 E C -1.646 175.173 176.600 0.365 0.000 0.884 113 E CA -0.496 56.046 56.400 0.237 0.000 0.766 113 E CB 1.220 30.986 29.700 0.110 0.000 1.196 113 E HN 0.768 nan 8.360 nan 0.000 0.416 114 F N 1.103 121.134 119.950 0.135 0.000 2.711 114 F HA 0.752 5.279 4.527 -0.000 0.000 0.313 114 F C -1.836 174.058 175.800 0.156 0.000 1.141 114 F CA -1.060 57.013 58.000 0.121 0.000 0.941 114 F CB 0.970 40.036 39.000 0.110 0.000 1.349 114 F HN 0.065 nan 8.300 nan 0.000 0.464 115 V N 1.743 121.814 119.914 0.263 0.000 2.638 115 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 115 V C -0.573 175.628 176.094 0.178 0.000 1.052 115 V CA -0.848 61.542 62.300 0.150 0.000 0.885 115 V CB 2.005 33.870 31.823 0.070 0.000 0.999 115 V HN 0.807 nan 8.190 nan 0.000 0.424 116 R N 2.277 122.892 120.500 0.192 0.000 2.532 116 R HA 0.810 5.150 4.340 -0.000 0.000 0.295 116 R C -0.332 175.999 176.300 0.052 0.000 0.968 116 R CA -0.606 55.574 56.100 0.132 0.000 0.916 116 R CB 2.182 32.605 30.300 0.204 0.000 1.124 116 R HN 0.817 nan 8.270 nan 0.000 0.463 117 A N 3.941 126.781 122.820 0.034 0.000 2.276 117 A HA 0.385 4.705 4.320 -0.000 0.000 0.300 117 A C 0.063 177.643 177.584 -0.007 0.000 1.235 117 A CA -0.569 51.472 52.037 0.006 0.000 0.867 117 A CB 0.149 19.164 19.000 0.025 0.000 1.137 117 A HN 0.665 nan 8.150 nan 0.000 0.527 118 I N 2.899 123.413 120.570 -0.093 0.000 2.352 118 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 118 I C -0.365 175.786 176.117 0.057 0.000 1.036 118 I CA -0.059 61.162 61.300 -0.133 0.000 1.336 118 I CB 1.174 38.807 38.000 -0.611 0.000 1.407 118 I HN 0.307 nan 8.210 nan 0.000 0.497 119 V N 8.177 128.197 119.914 0.177 0.000 2.888 119 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 119 V C -2.383 173.753 176.094 0.071 0.000 1.114 119 V CA -1.822 60.573 62.300 0.159 0.000 0.940 119 V CB 2.842 34.715 31.823 0.083 0.000 1.021 119 V HN 0.500 nan 8.190 nan 0.000 0.426 120 P HA 0.230 nan 4.420 nan 0.000 0.268 120 P C 0.560 177.780 177.300 -0.135 0.000 1.204 120 P CA 0.055 62.929 63.100 -0.376 0.000 0.768 120 P CB 0.515 32.025 31.700 -0.316 0.000 0.842 121 R N 2.658 123.096 120.500 -0.104 0.000 2.091 121 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 121 R C 2.340 178.623 176.300 -0.028 0.000 1.136 121 R CA 2.177 58.261 56.100 -0.026 0.000 0.959 121 R CB -0.982 29.319 30.300 0.001 0.000 0.856 121 R HN 0.601 nan 8.270 nan 0.000 0.437 122 E N 1.970 122.141 120.200 -0.047 0.000 2.085 122 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 122 E C 1.836 178.422 176.600 -0.022 0.000 0.994 122 E CA 1.926 58.307 56.400 -0.032 0.000 0.801 122 E CB -0.417 29.260 29.700 -0.038 0.000 0.743 122 E HN 0.225 nan 8.360 nan 0.000 0.453 123 K N -0.294 120.090 120.400 -0.028 0.000 2.025 123 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 123 K C 2.038 178.639 176.600 0.002 0.000 1.049 123 K CA 1.324 57.607 56.287 -0.007 0.000 0.933 123 K CB -0.565 31.936 32.500 0.001 0.000 0.714 123 K HN 0.322 nan 8.250 nan 0.000 0.438 124 L N 1.186 122.410 121.223 0.002 0.000 2.046 124 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 124 L C 2.135 179.007 176.870 0.004 0.000 1.077 124 L CA 1.635 56.480 54.840 0.008 0.000 0.747 124 L CB -0.440 41.627 42.059 0.013 0.000 0.896 124 L HN 0.166 nan 8.230 nan 0.000 0.432 125 R N -1.047 119.453 120.500 -0.000 0.000 2.083 125 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 125 R C 2.383 178.683 176.300 0.000 0.000 1.137 125 R CA 1.744 57.843 56.100 -0.001 0.000 0.951 125 R CB -0.372 29.926 30.300 -0.003 0.000 0.851 125 R HN 0.328 nan 8.270 nan 0.000 0.434 126 R N 0.491 120.991 120.500 0.000 0.000 2.105 126 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 126 R C 2.337 178.639 176.300 0.005 0.000 1.135 126 R CA 1.288 57.389 56.100 0.002 0.000 0.967 126 R CB -0.341 29.960 30.300 0.002 0.000 0.861 126 R HN 0.219 nan 8.270 nan 0.000 0.442 127 L N -0.308 120.919 121.223 0.007 0.000 2.027 127 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 127 L C 2.698 179.572 176.870 0.006 0.000 1.074 127 L CA 1.296 56.141 54.840 0.008 0.000 0.745 127 L CB -0.624 41.442 42.059 0.012 0.000 0.898 127 L HN 0.218 nan 8.230 nan 0.000 0.433 128 A N 0.099 122.921 122.820 0.004 0.000 1.883 128 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 128 A C 2.237 179.822 177.584 0.002 0.000 1.186 128 A CA 2.003 54.041 52.037 0.003 0.000 0.624 128 A CB -0.786 18.214 19.000 0.001 0.000 0.822 128 A HN 0.342 nan 8.150 nan 0.000 0.444 129 L N -0.170 121.054 121.223 0.002 0.000 2.093 129 L HA -0.018 4.321 4.340 -0.000 0.000 0.208 129 L C 2.644 179.516 176.870 0.002 0.000 1.085 129 L CA 2.750 57.590 54.840 0.001 0.000 0.755 129 L CB -0.958 41.102 42.059 0.001 0.000 0.904 129 L HN 0.523 nan 8.230 nan 0.000 0.435 130 E N 0.166 120.368 120.200 0.003 0.000 2.051 130 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 130 E C 2.371 178.974 176.600 0.004 0.000 0.991 130 E CA 2.287 58.690 56.400 0.004 0.000 0.799 130 E CB -1.243 28.461 29.700 0.006 0.000 0.748 130 E HN 0.638 nan 8.360 nan 0.000 0.449 131 K N 0.290 120.693 120.400 0.004 0.000 2.097 131 K HA 0.345 4.665 4.320 -0.000 0.000 0.206 131 K C 2.643 179.245 176.600 0.003 0.000 1.049 131 K CA 1.753 58.043 56.287 0.004 0.000 0.933 131 K CB -1.023 31.480 32.500 0.005 0.000 0.717 131 K HN 0.857 nan 8.250 nan 0.000 0.442 132 A N 0.887 123.709 122.820 0.002 0.000 2.015 132 A HA 0.279 4.599 4.320 -0.000 0.000 0.219 132 A C 1.789 179.374 177.584 0.002 0.000 1.163 132 A CA 1.493 53.531 52.037 0.001 0.000 0.646 132 A CB -0.752 18.248 19.000 0.001 0.000 0.806 132 A HN 0.800 nan 8.150 nan 0.000 0.448 133 E N 0.000 120.201 120.200 0.002 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.401 56.400 0.002 0.000 0.976 133 E CB 0.000 29.701 29.700 0.002 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440