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 1m5q_1_K DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.801 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.007 39.000 0.012 0.000 1.145 13 V N 1.111 121.069 119.914 0.074 0.000 2.287 13 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 13 V C 2.703 178.842 176.094 0.075 0.000 1.053 13 V CA 2.745 65.085 62.300 0.066 0.000 1.027 13 V CB -0.744 31.073 31.823 -0.011 0.000 0.646 13 V HN 0.638 nan 8.190 nan 0.000 0.447 14 A N -0.219 122.635 122.820 0.056 0.000 1.902 14 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 14 A C 2.104 179.726 177.584 0.062 0.000 1.181 14 A CA 2.027 54.091 52.037 0.046 0.000 0.623 14 A CB -0.511 18.507 19.000 0.031 0.000 0.818 14 A HN 0.595 nan 8.150 nan 0.000 0.443 15 E N -0.412 119.846 120.200 0.096 0.000 2.077 15 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 15 E C 1.794 178.435 176.600 0.068 0.000 0.989 15 E CA 1.034 57.482 56.400 0.081 0.000 0.800 15 E CB -0.261 29.498 29.700 0.099 0.000 0.746 15 E HN 0.430 nan 8.360 nan 0.000 0.452 16 L N 1.130 122.415 121.223 0.103 0.000 2.056 16 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 16 L C 1.946 178.849 176.870 0.055 0.000 1.078 16 L CA 1.521 56.409 54.840 0.080 0.000 0.749 16 L CB -0.780 41.359 42.059 0.133 0.000 0.901 16 L HN 0.235 nan 8.230 nan 0.000 0.433 17 N N -0.213 118.519 118.700 0.053 0.000 2.192 17 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 17 N C 1.166 176.688 175.510 0.020 0.000 1.013 17 N CA 0.846 53.914 53.050 0.030 0.000 0.863 17 N CB 0.055 38.556 38.487 0.023 0.000 0.990 17 N HN 0.405 nan 8.380 nan 0.000 0.430 18 N N 0.498 119.212 118.700 0.023 0.000 2.521 18 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 18 N C 0.318 175.837 175.510 0.015 0.000 1.146 18 N CA 0.309 53.367 53.050 0.014 0.000 0.893 18 N CB 0.211 38.705 38.487 0.012 0.000 0.975 18 N HN 0.253 nan 8.380 nan 0.000 0.451 19 L N 0.569 121.804 121.223 0.020 0.000 2.769 19 L HA 0.253 4.593 4.340 -0.000 0.000 0.240 19 L C 0.041 176.925 176.870 0.022 0.000 1.163 19 L CA -0.363 54.489 54.840 0.021 0.000 0.962 19 L CB -0.929 41.143 42.059 0.022 0.000 1.258 19 L HN -0.015 nan 8.230 nan 0.000 0.513 20 L N 1.345 122.577 121.223 0.014 0.000 2.601 20 L HA 0.247 4.587 4.340 -0.000 0.000 0.277 20 L C 1.515 178.393 176.870 0.014 0.000 1.219 20 L CA 1.422 56.265 54.840 0.005 0.000 0.915 20 L CB -0.347 41.704 42.059 -0.014 0.000 1.160 20 L HN 0.605 nan 8.230 nan 0.000 0.494 21 G N 2.904 111.719 108.800 0.025 0.000 2.199 21 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 21 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 21 G C 0.630 175.555 174.900 0.042 0.000 0.982 21 G CA -0.071 45.052 45.100 0.037 0.000 0.632 21 G HN 0.488 nan 8.290 nan 0.000 0.529 22 R N 0.767 121.291 120.500 0.039 0.000 2.596 22 R HA 0.565 4.904 4.340 -0.000 0.000 0.267 22 R C 0.159 176.485 176.300 0.042 0.000 1.026 22 R CA -0.779 55.346 56.100 0.042 0.000 1.087 22 R CB 0.704 31.027 30.300 0.040 0.000 1.132 22 R HN 0.514 nan 8.270 nan 0.000 0.531 23 E N 1.362 121.587 120.200 0.042 0.000 2.289 23 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 23 E C -0.519 176.103 176.600 0.037 0.000 1.032 23 E CA -0.582 55.842 56.400 0.040 0.000 0.854 23 E CB 0.873 30.596 29.700 0.038 0.000 1.046 23 E HN 0.402 nan 8.360 nan 0.000 0.409 24 V N 1.094 121.031 119.914 0.038 0.000 3.141 24 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 24 V C -0.950 175.167 176.094 0.038 0.000 1.157 24 V CA -1.052 61.268 62.300 0.033 0.000 1.041 24 V CB 1.688 33.528 31.823 0.028 0.000 1.071 24 V HN 0.814 nan 8.190 nan 0.000 0.441 25 Q N 0.786 120.605 119.800 0.032 0.000 2.337 25 Q HA 0.754 5.094 4.340 -0.000 0.000 0.266 25 Q C -1.932 174.076 176.000 0.013 0.000 1.023 25 Q CA -0.714 55.107 55.803 0.030 0.000 0.829 25 Q CB 2.332 31.086 28.738 0.026 0.000 1.306 25 Q HN 0.816 nan 8.270 nan 0.000 0.449 26 V N 4.170 124.098 119.914 0.024 0.000 2.376 26 V HA 0.359 4.478 4.120 -0.000 0.000 0.287 26 V C -0.456 175.612 176.094 -0.043 0.000 1.015 26 V CA -0.811 61.487 62.300 -0.003 0.000 0.834 26 V CB 1.520 33.378 31.823 0.057 0.000 1.001 26 V HN 0.627 nan 8.190 nan 0.000 0.428 27 V N 6.647 126.426 119.914 -0.226 0.000 2.432 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 27 V C 0.088 176.119 176.094 -0.104 0.000 1.043 27 V CA -0.303 61.852 62.300 -0.243 0.000 0.925 27 V CB 1.415 32.869 31.823 -0.615 0.000 0.985 27 V HN 0.629 nan 8.190 nan 0.000 0.466 28 L N 3.755 124.985 121.223 0.013 0.000 2.344 28 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 28 L C 1.441 178.370 176.870 0.098 0.000 1.035 28 L CA -0.421 54.470 54.840 0.084 0.000 0.807 28 L CB 1.915 44.046 42.059 0.121 0.000 1.237 28 L HN 0.756 nan 8.230 nan 0.000 0.442 29 S N -0.485 115.310 115.700 0.158 0.000 2.555 29 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 29 S C 1.030 175.711 174.600 0.135 0.000 0.978 29 S CA 0.693 58.984 58.200 0.151 0.000 0.934 29 S CB -0.538 62.762 63.200 0.166 0.000 0.766 29 S HN 0.842 nan 8.310 nan 0.000 0.533 30 N N 0.897 119.663 118.700 0.111 0.000 2.314 30 N HA 0.238 4.978 4.740 -0.000 0.000 0.200 30 N C 1.217 176.753 175.510 0.043 0.000 1.135 30 N CA 0.579 53.664 53.050 0.058 0.000 0.835 30 N CB -0.269 38.217 38.487 -0.002 0.000 0.989 30 N HN 0.547 nan 8.380 nan 0.000 0.478 31 G N -0.302 108.527 108.800 0.049 0.000 2.234 31 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 31 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 31 G C -0.216 174.694 174.900 0.016 0.000 0.997 31 G CA 0.070 45.189 45.100 0.032 0.000 0.623 31 G HN 0.486 nan 8.290 nan 0.000 0.514 32 E N -0.209 120.008 120.200 0.028 0.000 2.392 32 E HA 0.510 4.860 4.350 -0.000 0.000 0.259 32 E C -0.329 176.261 176.600 -0.018 0.000 1.108 32 E CA -0.023 56.375 56.400 -0.004 0.000 0.916 32 E CB 1.864 31.617 29.700 0.088 0.000 0.989 32 E HN 0.233 nan 8.360 nan 0.000 0.432 33 V N 2.417 122.245 119.914 -0.143 0.000 2.569 33 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 33 V C -1.428 174.495 176.094 -0.285 0.000 1.044 33 V CA -0.845 61.388 62.300 -0.113 0.000 0.874 33 V CB 0.738 32.509 31.823 -0.087 0.000 1.002 33 V HN 0.551 nan 8.190 nan 0.000 0.424 34 Y N 2.982 123.273 120.300 -0.016 0.000 2.335 34 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 34 Y C 0.248 176.148 175.900 0.001 0.000 0.977 34 Y CA -0.431 57.669 58.100 -0.000 0.000 1.114 34 Y CB 1.973 40.424 38.460 -0.016 0.000 1.182 34 Y HN 0.507 nan 8.280 nan 0.000 0.463 35 K N 2.340 122.793 120.400 0.090 0.000 2.244 35 K HA 0.816 5.136 4.320 -0.000 0.000 0.260 35 K C -0.472 176.183 176.600 0.092 0.000 0.951 35 K CA -0.453 55.876 56.287 0.069 0.000 0.826 35 K CB 1.357 33.873 32.500 0.027 0.000 1.108 35 K HN 0.911 nan 8.250 nan 0.000 0.433 36 G N 0.775 109.620 108.800 0.075 0.000 2.342 36 G HA2 0.256 4.216 3.960 -0.000 0.000 0.297 36 G HA3 0.256 4.216 3.960 -0.000 0.000 0.297 36 G C -1.535 173.397 174.900 0.053 0.000 1.313 36 G CA -0.503 44.637 45.100 0.066 0.000 0.830 36 G HN 0.565 nan 8.290 nan 0.000 0.506 37 V N -0.393 119.551 119.914 0.050 0.000 2.498 37 V HA 0.719 4.839 4.120 -0.000 0.000 0.279 37 V C 0.319 176.454 176.094 0.068 0.000 1.048 37 V CA -0.870 61.464 62.300 0.056 0.000 0.967 37 V CB 1.098 32.958 31.823 0.062 0.000 0.988 37 V HN 1.056 nan 8.190 nan 0.000 0.473 38 L N 5.221 126.481 121.223 0.061 0.000 2.562 38 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 38 L C 0.882 177.805 176.870 0.088 0.000 1.167 38 L CA 0.857 55.736 54.840 0.065 0.000 0.917 38 L CB -0.247 41.840 42.059 0.046 0.000 1.187 38 L HN 0.978 nan 8.230 nan 0.000 0.482 39 H N 4.183 123.245 119.070 -0.013 0.000 2.476 39 H HA 0.618 5.174 4.556 -0.000 0.000 0.292 39 H C -0.088 175.241 175.328 0.002 0.000 1.019 39 H CA 0.675 56.714 56.048 -0.015 0.000 1.330 39 H CB 0.609 30.341 29.762 -0.050 0.000 1.451 39 H HN 0.685 nan 8.280 nan 0.000 0.535 40 A N -0.013 122.834 122.820 0.045 0.000 2.589 40 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 40 A C -1.781 175.836 177.584 0.055 0.000 1.062 40 A CA -0.400 51.647 52.037 0.016 0.000 0.686 40 A CB 1.312 20.340 19.000 0.047 0.000 1.282 40 A HN 0.078 nan 8.150 nan 0.000 0.404 41 V N 1.994 121.935 119.914 0.046 0.000 2.760 41 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 41 V C -1.079 175.043 176.094 0.047 0.000 1.077 41 V CA -0.701 61.636 62.300 0.061 0.000 0.910 41 V CB 1.885 33.747 31.823 0.064 0.000 1.008 41 V HN 1.114 nan 8.190 nan 0.000 0.424 42 D N 1.874 122.303 120.400 0.049 0.000 2.525 42 D HA 0.345 4.985 4.640 -0.000 0.000 0.249 42 D C 0.580 176.876 176.300 -0.007 0.000 1.072 42 D CA -0.895 53.119 54.000 0.025 0.000 1.067 42 D CB 0.681 41.503 40.800 0.036 0.000 1.282 42 D HN 0.153 nan 8.370 nan 0.000 0.587 43 N N -0.359 118.323 118.700 -0.031 0.000 2.205 43 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 43 N C 1.163 176.593 175.510 -0.133 0.000 1.015 43 N CA 1.129 54.137 53.050 -0.070 0.000 0.862 43 N CB -0.230 38.218 38.487 -0.066 0.000 0.986 43 N HN 0.536 nan 8.380 nan 0.000 0.429 44 Q N 0.034 119.740 119.800 -0.156 0.000 2.403 44 Q HA 0.174 4.514 4.340 -0.000 0.000 0.203 44 Q C -0.193 175.618 176.000 -0.316 0.000 0.932 44 Q CA -0.162 55.435 55.803 -0.343 0.000 0.945 44 Q CB 0.477 28.973 28.738 -0.403 0.000 1.045 44 Q HN 0.074 nan 8.270 nan 0.000 0.511 45 L N 0.607 121.776 121.223 -0.090 0.000 4.140 45 L HA -0.206 4.134 4.340 -0.000 0.000 0.406 45 L C -0.708 176.254 176.870 0.154 0.000 1.175 45 L CA 0.529 55.393 54.840 0.039 0.000 0.939 45 L CB -2.476 39.606 42.059 0.040 0.000 2.105 45 L HN 0.385 nan 8.230 nan 0.000 0.803 46 N N 0.428 119.228 118.700 0.168 0.000 2.482 46 N HA 0.574 5.314 4.740 -0.000 0.000 0.260 46 N C 0.333 175.932 175.510 0.149 0.000 1.236 46 N CA 0.001 53.180 53.050 0.214 0.000 0.938 46 N CB 1.490 40.103 38.487 0.209 0.000 1.128 46 N HN 0.305 nan 8.380 nan 0.000 0.448 47 I N 0.772 121.420 120.570 0.130 0.000 2.647 47 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 47 I C -0.678 175.473 176.117 0.057 0.000 1.078 47 I CA -0.940 60.416 61.300 0.093 0.000 1.048 47 I CB 2.330 40.377 38.000 0.078 0.000 1.239 47 I HN -0.016 nan 8.210 nan 0.000 0.421 48 V N 6.440 126.379 119.914 0.041 0.000 2.417 48 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 48 V C -0.137 175.920 176.094 -0.061 0.000 1.024 48 V CA -0.521 61.735 62.300 -0.074 0.000 0.861 48 V CB 1.727 33.529 31.823 -0.036 0.000 0.985 48 V HN 0.446 nan 8.190 nan 0.000 0.436 49 L N 3.739 124.865 121.223 -0.161 0.000 2.331 49 L HA 0.905 5.245 4.340 -0.000 0.000 0.275 49 L C 0.233 177.007 176.870 -0.160 0.000 1.022 49 L CA -0.598 54.193 54.840 -0.081 0.000 0.812 49 L CB 1.922 43.956 42.059 -0.040 0.000 1.257 49 L HN 0.723 nan 8.230 nan 0.000 0.435 50 A N 1.319 124.086 122.820 -0.088 0.000 2.337 50 A HA 0.514 4.834 4.320 -0.000 0.000 0.329 50 A C -0.136 177.428 177.584 -0.034 0.000 1.146 50 A CA -0.583 51.372 52.037 -0.138 0.000 0.800 50 A CB 0.702 19.615 19.000 -0.145 0.000 1.220 50 A HN 0.838 nan 8.150 nan 0.000 0.472 51 N N -0.624 118.063 118.700 -0.023 0.000 2.686 51 N HA -0.183 4.557 4.740 -0.000 0.000 0.261 51 N C -0.000 175.545 175.510 0.059 0.000 1.001 51 N CA 1.169 54.232 53.050 0.021 0.000 0.764 51 N CB -0.953 37.540 38.487 0.011 0.000 0.898 51 N HN 1.136 nan 8.380 nan 0.000 0.544 52 A N 0.136 123.023 122.820 0.111 0.000 2.306 52 A HA 0.802 5.122 4.320 -0.000 0.000 0.330 52 A C 0.557 178.304 177.584 0.271 0.000 1.146 52 A CA 0.067 52.214 52.037 0.182 0.000 0.827 52 A CB 1.326 20.450 19.000 0.206 0.000 1.178 52 A HN 0.553 nan 8.150 nan 0.000 0.490 53 S N 0.483 116.315 115.700 0.221 0.000 2.588 53 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 53 S C -0.651 173.927 174.600 -0.038 0.000 1.130 53 S CA -0.697 57.599 58.200 0.161 0.000 0.855 53 S CB 1.398 64.627 63.200 0.048 0.000 1.116 53 S HN 1.057 nan 8.310 nan 0.000 0.472 54 N N 0.790 119.390 118.700 -0.167 0.000 2.671 54 N HA 0.467 5.206 4.740 -0.000 0.000 0.303 54 N C 0.363 175.749 175.510 -0.207 0.000 1.277 54 N CA -1.068 51.709 53.050 -0.454 0.000 0.933 54 N CB 0.245 38.324 38.487 -0.681 0.000 1.190 54 N HN 0.638 nan 8.380 nan 0.000 0.600 55 K N -1.064 119.217 120.400 -0.198 0.000 2.148 55 K HA 0.043 4.362 4.320 -0.000 0.000 0.204 55 K C 1.507 178.067 176.600 -0.067 0.000 1.050 55 K CA 1.214 57.438 56.287 -0.105 0.000 0.942 55 K CB -0.351 32.097 32.500 -0.088 0.000 0.724 55 K HN 0.634 nan 8.250 nan 0.000 0.446 56 A N 0.250 123.034 122.820 -0.061 0.000 2.216 56 A HA 0.048 4.367 4.320 -0.000 0.000 0.214 56 A C 1.490 179.057 177.584 -0.028 0.000 1.160 56 A CA 1.254 53.274 52.037 -0.030 0.000 0.725 56 A CB -0.506 18.489 19.000 -0.008 0.000 0.784 56 A HN 0.464 nan 8.150 nan 0.000 0.472 57 G N -1.016 107.761 108.800 -0.039 0.000 2.175 57 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 57 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 57 G C -0.081 174.791 174.900 -0.047 0.000 0.982 57 G CA 0.225 45.302 45.100 -0.038 0.000 0.641 57 G HN 0.638 nan 8.290 nan 0.000 0.527 58 E N 0.563 120.743 120.200 -0.032 0.000 2.392 58 E HA 0.455 4.804 4.350 -0.000 0.000 0.264 58 E C 0.254 176.759 176.600 -0.159 0.000 1.024 58 E CA 0.243 56.572 56.400 -0.120 0.000 0.903 58 E CB 0.892 30.577 29.700 -0.026 0.000 0.963 58 E HN 0.352 nan 8.360 nan 0.000 0.432 59 K N 2.523 122.697 120.400 -0.375 0.000 2.318 59 K HA 0.487 4.807 4.320 -0.000 0.000 0.249 59 K C -1.576 174.692 176.600 -0.554 0.000 0.942 59 K CA -0.595 55.549 56.287 -0.238 0.000 0.808 59 K CB 0.822 33.251 32.500 -0.119 0.000 1.189 59 K HN 0.299 nan 8.250 nan 0.000 0.428 60 F N 2.089 122.064 119.950 0.042 0.000 2.569 60 F HA 0.259 4.786 4.527 -0.000 0.000 0.312 60 F C 1.145 176.929 175.800 -0.027 0.000 1.109 60 F CA -0.991 57.017 58.000 0.013 0.000 0.919 60 F CB 1.606 40.615 39.000 0.016 0.000 1.211 60 F HN 0.616 nan 8.300 nan 0.000 0.446 61 N N 1.768 120.531 118.700 0.106 0.000 2.149 61 N HA -0.081 4.658 4.740 -0.000 0.000 0.188 61 N C -0.077 175.399 175.510 -0.057 0.000 1.019 61 N CA 1.246 54.305 53.050 0.016 0.000 0.857 61 N CB 0.248 38.738 38.487 0.004 0.000 0.997 61 N HN 0.602 nan 8.380 nan 0.000 0.426 62 R N -0.179 120.282 120.500 -0.064 0.000 2.604 62 R HA 0.467 4.807 4.340 -0.000 0.000 0.281 62 R C -1.553 174.538 176.300 -0.349 0.000 1.020 62 R CA -0.630 55.283 56.100 -0.310 0.000 0.899 62 R CB 2.735 32.769 30.300 -0.444 0.000 1.205 62 R HN -0.174 nan 8.270 nan 0.000 0.450 63 V N 4.250 123.858 119.914 -0.510 0.000 2.443 63 V HA 0.437 4.557 4.120 -0.000 0.000 0.293 63 V C -1.119 174.651 176.094 -0.541 0.000 1.021 63 V CA -0.707 61.308 62.300 -0.474 0.000 0.848 63 V CB 1.376 32.905 31.823 -0.491 0.000 0.998 63 V HN 0.543 nan 8.190 nan 0.000 0.424 64 F N 5.552 125.396 119.950 -0.177 0.000 2.371 64 F HA 0.607 5.134 4.527 -0.000 0.000 0.363 64 F C 0.478 176.201 175.800 -0.129 0.000 1.122 64 F CA -0.383 57.554 58.000 -0.104 0.000 1.129 64 F CB 0.673 39.632 39.000 -0.069 0.000 1.173 64 F HN 0.254 nan 8.300 nan 0.000 0.489 68 R N 0.150 120.244 120.500 -0.678 0.000 2.193 68 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 68 R C 0.461 176.471 176.300 -0.482 0.000 1.110 68 R CA 2.128 57.898 56.100 -0.550 0.000 0.988 68 R CB -0.301 29.558 30.300 -0.735 0.000 0.871 68 R HN 0.507 nan 8.270 nan 0.000 0.458 69 Y N -0.257 119.999 120.300 -0.075 0.000 2.458 69 Y HA 0.242 4.792 4.550 -0.000 0.000 0.256 69 Y C 0.494 176.404 175.900 0.016 0.000 1.159 69 Y CA -0.316 57.770 58.100 -0.024 0.000 1.261 69 Y CB 0.571 39.007 38.460 -0.040 0.000 1.119 69 Y HN -0.121 nan 8.280 nan 0.000 0.524 70 I N 0.446 121.092 120.570 0.127 0.000 2.352 70 I HA 0.043 4.212 4.170 -0.000 0.000 0.290 70 I C 0.700 176.884 176.117 0.112 0.000 1.036 70 I CA -0.169 61.203 61.300 0.120 0.000 1.336 70 I CB 1.309 39.397 38.000 0.147 0.000 1.407 70 I HN -0.032 nan 8.210 nan 0.000 0.497 71 V N 5.508 125.471 119.914 0.082 0.000 2.331 71 V HA -0.028 4.091 4.120 -0.000 0.000 0.242 71 V C 0.564 176.784 176.094 0.209 0.000 1.034 71 V CA 1.095 63.475 62.300 0.133 0.000 1.027 71 V CB -0.601 31.307 31.823 0.141 0.000 0.667 71 V HN 0.857 nan 8.190 nan 0.000 0.457 72 H N -1.873 117.247 119.070 0.082 0.000 3.014 72 H HA 0.614 5.170 4.556 -0.000 0.000 0.337 72 H C -1.767 173.575 175.328 0.024 0.000 1.320 72 H CA -1.202 54.876 56.048 0.050 0.000 1.128 72 H CB 1.929 31.703 29.762 0.020 0.000 1.862 72 H HN 0.145 nan 8.280 nan 0.000 0.536 73 I N 2.122 122.732 120.570 0.066 0.000 2.466 73 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 73 I C -1.055 175.071 176.117 0.016 0.000 1.026 73 I CA -0.480 60.819 61.300 -0.003 0.000 1.078 73 I CB 1.895 39.874 38.000 -0.035 0.000 1.249 73 I HN 0.421 nan 8.210 nan 0.000 0.429 74 D N 4.586 125.016 120.400 0.049 0.000 2.362 74 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 74 D C -0.271 176.039 176.300 0.017 0.000 1.050 74 D CA -0.458 53.571 54.000 0.047 0.000 0.839 74 D CB 2.020 42.882 40.800 0.102 0.000 1.283 74 D HN 0.486 nan 8.370 nan 0.000 0.477 75 S N 0.240 115.941 115.700 0.001 0.000 2.562 75 S HA 0.161 4.631 4.470 -0.000 0.000 0.281 75 S C 0.739 175.350 174.600 0.018 0.000 1.333 75 S CA -0.204 58.000 58.200 0.007 0.000 1.052 75 S CB 1.010 64.212 63.200 0.002 0.000 0.884 75 S HN 0.411 nan 8.310 nan 0.000 0.506 76 T N 0.578 115.146 114.554 0.023 0.000 2.985 76 T HA 0.117 4.467 4.350 -0.000 0.000 0.254 76 T C 0.438 175.154 174.700 0.027 0.000 1.021 76 T CA -0.138 61.978 62.100 0.026 0.000 0.957 76 T CB -0.048 68.837 68.868 0.028 0.000 1.047 76 T HN 0.856 nan 8.240 nan 0.000 0.511 77 E N 2.159 122.377 120.200 0.030 0.000 2.301 77 E HA 0.404 4.753 4.350 -0.000 0.000 0.275 77 E C -0.787 175.831 176.600 0.029 0.000 1.030 77 E CA -0.591 55.830 56.400 0.036 0.000 0.852 77 E CB 1.246 30.975 29.700 0.048 0.000 1.060 77 E HN 0.027 nan 8.360 nan 0.000 0.401 78 R N 1.450 121.967 120.500 0.027 0.000 2.500 78 R HA 0.365 4.705 4.340 -0.000 0.000 0.277 78 R C 0.396 176.705 176.300 0.015 0.000 1.026 78 R CA -0.729 55.381 56.100 0.017 0.000 1.058 78 R CB 0.469 30.777 30.300 0.012 0.000 1.078 78 R HN 0.367 nan 8.270 nan 0.000 0.509 79 R N 1.086 121.587 120.500 0.002 0.000 2.679 79 R HA 0.212 4.552 4.340 -0.000 0.000 0.269 79 R C 0.365 176.628 176.300 -0.063 0.000 1.076 79 R CA -0.366 55.727 56.100 -0.012 0.000 1.160 79 R CB 0.201 30.493 30.300 -0.012 0.000 1.054 79 R HN 0.559 nan 8.270 nan 0.000 0.507 80 I N 1.515 121.997 120.570 -0.147 0.000 2.692 80 I HA -0.105 4.065 4.170 -0.000 0.000 0.284 80 I C 1.497 177.462 176.117 -0.253 0.000 1.159 80 I CA 0.429 61.569 61.300 -0.268 0.000 1.423 80 I CB 0.287 37.933 38.000 -0.590 0.000 1.380 80 I HN 0.394 nan 8.210 nan 0.000 0.580 84 E N 0.694 120.794 120.200 -0.167 0.000 2.072 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 84 E C 1.303 177.892 176.600 -0.018 0.000 0.985 84 E CA 1.673 58.042 56.400 -0.052 0.000 0.801 84 E CB -0.260 29.453 29.700 0.023 0.000 0.750 84 E HN 0.301 nan 8.360 nan 0.000 0.452 85 F N 0.795 120.529 119.950 -0.360 0.000 2.091 85 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 85 F C 2.094 177.857 175.800 -0.062 0.000 1.103 85 F CA 2.077 59.842 58.000 -0.392 0.000 1.228 85 F CB -0.719 37.942 39.000 -0.565 0.000 0.984 85 F HN 0.121 nan 8.300 nan 0.000 0.477 86 A N 0.285 123.189 122.820 0.139 0.000 1.873 86 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 86 A C 2.227 179.825 177.584 0.024 0.000 1.193 86 A CA 2.229 54.340 52.037 0.124 0.000 0.629 86 A CB -0.894 18.180 19.000 0.123 0.000 0.826 86 A HN 0.485 nan 8.150 nan 0.000 0.447 87 K N -0.702 119.693 120.400 -0.007 0.000 2.044 87 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 87 K C 2.377 178.970 176.600 -0.012 0.000 1.049 87 K CA 2.065 58.349 56.287 -0.005 0.000 0.927 87 K CB -0.234 32.260 32.500 -0.010 0.000 0.713 87 K HN 0.648 nan 8.250 nan 0.000 0.443 88 Q N -0.456 119.332 119.800 -0.020 0.000 2.172 88 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 88 Q C 2.127 178.061 176.000 -0.111 0.000 0.964 88 Q CA 0.996 56.769 55.803 -0.050 0.000 0.855 88 Q CB -0.002 28.743 28.738 0.011 0.000 0.918 88 Q HN 0.344 nan 8.270 nan 0.000 0.444 89 A N 1.107 123.829 122.820 -0.163 0.000 2.019 89 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 89 A C 1.894 179.533 177.584 0.092 0.000 1.164 89 A CA 1.652 53.657 52.037 -0.055 0.000 0.644 89 A CB -0.306 18.676 19.000 -0.030 0.000 0.805 89 A HN 0.304 nan 8.150 nan 0.000 0.449 90 E N 1.256 121.487 120.200 0.052 0.000 2.107 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 90 E C 1.599 178.210 176.600 0.018 0.000 0.982 90 E CA 1.565 58.008 56.400 0.071 0.000 0.809 90 E CB -0.282 29.449 29.700 0.052 0.000 0.756 90 E HN 0.692 nan 8.360 nan 0.000 0.459 91 K N 0.073 120.453 120.400 -0.033 0.000 2.745 91 K HA 0.133 4.453 4.320 -0.000 0.000 0.223 91 K C 0.685 177.206 176.600 -0.130 0.000 1.057 91 K CA 0.281 56.530 56.287 -0.063 0.000 1.217 91 K CB 0.097 32.562 32.500 -0.059 0.000 0.993 91 K HN 0.255 nan 8.250 nan 0.000 0.478 92 I N -1.177 119.277 120.570 -0.192 0.000 5.285 92 I HA 0.116 4.286 4.170 -0.000 0.000 0.351 92 I C -0.422 175.331 176.117 -0.606 0.000 1.206 92 I CA -0.206 60.830 61.300 -0.440 0.000 1.527 92 I CB 0.889 38.535 38.000 -0.590 0.000 1.694 92 I HN 0.051 nan 8.210 nan 0.000 0.585 93 F N 2.218 122.162 119.950 -0.009 0.000 2.566 93 F HA 0.373 4.900 4.527 -0.000 0.000 0.347 93 F C -2.510 173.295 175.800 0.008 0.000 1.515 93 F CA -1.657 56.347 58.000 0.006 0.000 1.103 93 F CB 0.469 39.479 39.000 0.017 0.000 1.385 93 F HN -0.270 nan 8.300 nan 0.000 0.560 94 P HA 0.067 nan 4.420 nan 0.000 0.264 94 P C 0.712 178.066 177.300 0.091 0.000 1.179 94 P CA 1.221 64.373 63.100 0.085 0.000 0.763 94 P CB 0.535 32.264 31.700 0.047 0.000 0.806 98 K N 3.558 124.022 120.400 0.107 0.000 2.601 98 K HA 0.458 4.778 4.320 -0.000 0.000 0.249 98 K C -1.814 174.867 176.600 0.135 0.000 0.966 98 K CA -0.787 55.560 56.287 0.099 0.000 0.827 98 K CB 2.777 35.305 32.500 0.047 0.000 1.178 98 K HN 0.685 nan 8.250 nan 0.000 0.437 99 Y N 4.434 124.758 120.300 0.040 0.000 2.383 99 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 99 Y C -0.526 175.386 175.900 0.020 0.000 0.986 99 Y CA -0.831 57.291 58.100 0.036 0.000 1.175 99 Y CB 0.483 38.964 38.460 0.036 0.000 1.152 99 Y HN 0.456 nan 8.280 nan 0.000 0.511 100 I N 6.794 126.985 120.570 -0.632 0.000 2.297 100 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 100 I C 1.024 176.658 176.117 -0.804 0.000 1.033 100 I CA -0.160 60.825 61.300 -0.525 0.000 1.253 100 I CB 1.460 39.300 38.000 -0.268 0.000 1.396 100 I HN 0.718 nan 8.210 nan 0.000 0.476 101 E N 4.592 124.432 120.200 -0.600 0.000 2.106 101 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 101 E C 1.841 178.324 176.600 -0.194 0.000 0.984 101 E CA 1.299 57.486 56.400 -0.356 0.000 0.806 101 E CB 0.181 29.832 29.700 -0.082 0.000 0.750 101 E HN 0.667 nan 8.360 nan 0.000 0.458 102 E N -0.851 119.253 120.200 -0.161 0.000 2.187 102 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 102 E C 0.862 177.409 176.600 -0.088 0.000 1.004 102 E CA 1.777 58.118 56.400 -0.098 0.000 0.813 102 E CB 0.061 29.711 29.700 -0.083 0.000 0.736 102 E HN 0.442 nan 8.360 nan 0.000 0.468 103 T N -3.234 111.248 114.554 -0.120 0.000 3.144 103 T HA 0.104 4.454 4.350 -0.000 0.000 0.290 103 T C 0.301 174.958 174.700 -0.072 0.000 0.966 103 T CA 0.222 62.274 62.100 -0.080 0.000 0.907 103 T CB 0.013 68.840 68.868 -0.068 0.000 1.152 103 T HN 0.204 nan 8.240 nan 0.000 0.532 104 N N 0.409 119.039 118.700 -0.118 0.000 2.735 104 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 104 N C -0.809 174.713 175.510 0.020 0.000 1.083 104 N CA 0.576 53.625 53.050 -0.002 0.000 0.703 104 N CB -1.779 36.757 38.487 0.081 0.000 1.005 104 N HN 0.485 nan 8.380 nan 0.000 0.550 105 V N 0.177 120.024 119.914 -0.110 0.000 2.667 105 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 105 V C 0.306 176.389 176.094 -0.019 0.000 1.048 105 V CA -0.794 61.477 62.300 -0.048 0.000 0.928 105 V CB 2.087 33.872 31.823 -0.063 0.000 1.004 105 V HN 0.016 nan 8.190 nan 0.000 0.444 106 V N 5.443 125.400 119.914 0.072 0.000 2.448 106 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 106 V C -0.295 175.863 176.094 0.106 0.000 1.025 106 V CA -0.456 61.942 62.300 0.162 0.000 0.859 106 V CB 1.617 33.630 31.823 0.316 0.000 0.988 106 V HN 0.594 nan 8.190 nan 0.000 0.431 107 L N 5.829 127.098 121.223 0.076 0.000 2.334 107 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 107 L C -0.628 176.270 176.870 0.047 0.000 1.036 107 L CA -0.510 54.355 54.840 0.042 0.000 0.807 107 L CB 1.772 43.836 42.059 0.009 0.000 1.231 107 L HN 0.472 nan 8.230 nan 0.000 0.438 108 I N 2.265 122.835 120.570 -0.000 0.000 2.493 108 I HA 0.494 4.664 4.170 -0.000 0.000 0.279 108 I C 0.576 176.621 176.117 -0.119 0.000 1.045 108 I CA -0.257 61.002 61.300 -0.068 0.000 1.106 108 I CB 1.378 39.288 38.000 -0.150 0.000 1.216 108 I HN 0.868 nan 8.210 nan 0.000 0.459 109 G N 5.511 114.265 108.800 -0.077 0.000 2.525 109 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 109 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 109 G C -0.019 174.855 174.900 -0.043 0.000 1.238 109 G CA 0.118 45.178 45.100 -0.066 0.000 0.926 109 G HN 0.577 nan 8.290 nan 0.000 0.574 110 D N 0.478 120.854 120.400 -0.040 0.000 2.469 110 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 110 D C 1.357 177.640 176.300 -0.028 0.000 1.135 110 D CA 0.345 54.328 54.000 -0.027 0.000 0.834 110 D CB 0.665 41.454 40.800 -0.019 0.000 1.009 110 D HN 0.470 nan 8.370 nan 0.000 0.507 111 K N 0.212 120.589 120.400 -0.038 0.000 2.562 111 K HA 0.238 4.558 4.320 -0.000 0.000 0.201 111 K C -0.593 175.986 176.600 -0.036 0.000 1.131 111 K CA 0.030 56.297 56.287 -0.032 0.000 1.059 111 K CB 2.690 35.173 32.500 -0.028 0.000 0.913 111 K HN -0.187 nan 8.250 nan 0.000 0.563 112 V N 1.716 121.604 119.914 -0.044 0.000 2.525 112 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 112 V C -0.817 175.268 176.094 -0.014 0.000 1.034 112 V CA -0.863 61.416 62.300 -0.035 0.000 0.863 112 V CB 1.964 33.747 31.823 -0.066 0.000 0.999 112 V HN 0.154 nan 8.190 nan 0.000 0.423 113 R N 3.544 124.043 120.500 -0.002 0.000 2.562 113 R HA 0.858 5.198 4.340 -0.000 0.000 0.298 113 R C -1.879 174.431 176.300 0.016 0.000 0.961 113 R CA -0.420 55.683 56.100 0.006 0.000 0.881 113 R CB 2.141 32.435 30.300 -0.009 0.000 1.159 113 R HN 0.509 nan 8.270 nan 0.000 0.450 114 V N 3.610 123.537 119.914 0.022 0.000 2.483 114 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 114 V C -0.229 175.841 176.094 -0.039 0.000 1.027 114 V CA -0.666 61.629 62.300 -0.008 0.000 0.855 114 V CB 1.538 33.329 31.823 -0.052 0.000 0.995 114 V HN 0.997 nan 8.190 nan 0.000 0.424 115 S N 2.298 117.993 115.700 -0.009 0.000 2.759 115 S HA 0.445 4.915 4.470 -0.000 0.000 0.310 115 S C 0.831 175.463 174.600 0.052 0.000 1.123 115 S CA -0.200 57.998 58.200 -0.003 0.000 0.959 115 S CB 1.579 64.779 63.200 -0.000 0.000 1.172 115 S HN 0.877 nan 8.310 nan 0.000 0.539 116 E N -0.111 120.105 120.200 0.026 0.000 2.472 116 E HA -0.063 4.286 4.350 -0.000 0.000 0.200 116 E C 1.258 177.998 176.600 0.234 0.000 1.046 116 E CA 1.016 57.445 56.400 0.048 0.000 0.871 116 E CB -0.721 28.976 29.700 -0.005 0.000 0.806 116 E HN 0.798 nan 8.360 nan 0.000 0.533 117 I N -3.743 116.925 120.570 0.163 0.000 4.147 117 I HA 0.544 4.714 4.170 -0.000 0.000 0.329 117 I C 0.477 176.516 176.117 -0.129 0.000 1.424 117 I CA -0.312 61.032 61.300 0.074 0.000 1.127 117 I CB 1.148 39.158 38.000 0.016 0.000 1.128 117 I HN 0.061 nan 8.210 nan 0.000 0.417 118 G N 0.539 109.236 108.800 -0.172 0.000 2.321 118 G HA2 0.399 4.359 3.960 -0.000 0.000 0.298 118 G HA3 0.399 4.359 3.960 -0.000 0.000 0.298 118 G C -1.877 172.911 174.900 -0.186 0.000 1.385 118 G CA -0.497 44.375 45.100 -0.381 0.000 0.856 118 G HN -0.083 nan 8.290 nan 0.000 0.584 119 V N 0.677 120.482 119.914 -0.181 0.000 2.495 119 V HA 0.584 4.703 4.120 -0.000 0.000 0.298 119 V C -0.149 175.917 176.094 -0.045 0.000 1.031 119 V CA -0.681 61.590 62.300 -0.049 0.000 0.871 119 V CB 1.625 33.453 31.823 0.010 0.000 0.988 119 V HN 0.737 nan 8.190 nan 0.000 0.432 120 E N 2.362 122.548 120.200 -0.022 0.000 2.202 120 E HA 0.767 5.117 4.350 -0.000 0.000 0.272 120 E C 0.131 176.723 176.600 -0.014 0.000 0.951 120 E CA -0.296 56.090 56.400 -0.023 0.000 0.813 120 E CB 2.258 31.944 29.700 -0.022 0.000 1.151 120 E HN 1.052 nan 8.360 nan 0.000 0.398 121 G N -0.010 108.781 108.800 -0.014 0.000 2.406 121 G HA2 0.112 4.072 3.960 -0.000 0.000 0.680 121 G HA3 0.112 4.072 3.960 -0.000 0.000 0.680 121 G C -1.148 173.748 174.900 -0.006 0.000 1.338 121 G CA -0.689 44.404 45.100 -0.012 0.000 0.941 121 G HN 0.424 nan 8.290 nan 0.000 0.633 122 V N -0.541 119.370 119.914 -0.005 0.000 3.102 122 V HA 1.038 5.157 4.120 -0.000 0.000 0.312 122 V C 1.065 177.162 176.094 0.005 0.000 1.135 122 V CA 0.146 62.447 62.300 0.002 0.000 1.022 122 V CB 0.966 32.789 31.823 0.000 0.000 1.056 122 V HN 3.013 nan 8.190 nan 0.000 0.436 123 G N 1.744 110.552 108.800 0.013 0.000 2.663 123 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 123 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 123 G C -2.271 172.649 174.900 0.034 0.000 1.288 123 G CA -0.161 44.950 45.100 0.019 0.000 0.836 123 G HN 0.616 nan 8.290 nan 0.000 0.584 124 P HA -0.090 nan 4.420 nan 0.000 0.217 124 P C 2.095 179.464 177.300 0.115 0.000 1.151 124 P CA 1.898 65.045 63.100 0.078 0.000 0.849 124 P CB 0.069 31.816 31.700 0.078 0.000 0.787 125 V N -0.398 119.552 119.914 0.061 0.000 2.453 125 V HA -0.185 3.934 4.120 -0.000 0.000 0.247 125 V C 2.424 178.521 176.094 0.006 0.000 1.048 125 V CA 1.986 64.278 62.300 -0.014 0.000 1.049 125 V CB -1.736 29.953 31.823 -0.223 0.000 0.672 125 V HN 0.101 nan 8.190 nan 0.000 0.457 126 A N -0.217 122.612 122.820 0.015 0.000 1.877 126 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 126 A C 2.222 179.863 177.584 0.096 0.000 1.186 126 A CA 1.552 53.614 52.037 0.041 0.000 0.620 126 A CB -0.429 18.582 19.000 0.020 0.000 0.822 126 A HN 0.470 nan 8.150 nan 0.000 0.443 127 E N -0.329 119.928 120.200 0.095 0.000 2.058 127 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 127 E C 2.183 178.877 176.600 0.158 0.000 0.997 127 E CA 0.864 57.328 56.400 0.106 0.000 0.801 127 E CB -0.383 29.367 29.700 0.082 0.000 0.746 127 E HN 0.304 nan 8.360 nan 0.000 0.450 128 R N 0.671 121.302 120.500 0.218 0.000 2.120 128 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 128 R C 2.003 178.501 176.300 0.329 0.000 1.123 128 R CA 1.206 57.467 56.100 0.268 0.000 0.975 128 R CB -0.744 29.793 30.300 0.396 0.000 0.866 128 R HN 0.167 nan 8.270 nan 0.000 0.446 129 A N 0.889 123.939 122.820 0.384 0.000 1.898 129 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 129 A C 2.046 179.902 177.584 0.453 0.000 1.181 129 A CA 1.469 53.783 52.037 0.461 0.000 0.620 129 A CB -0.298 18.935 19.000 0.388 0.000 0.819 129 A HN 0.299 nan 8.150 nan 0.000 0.442 130 K N -0.767 119.809 120.400 0.293 0.000 2.103 130 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 130 K C 2.200 178.970 176.600 0.282 0.000 1.048 130 K CA 1.609 58.036 56.287 0.233 0.000 0.930 130 K CB -0.161 32.401 32.500 0.103 0.000 0.716 130 K HN 0.209 nan 8.250 nan 0.000 0.444 131 R N 0.905 121.548 120.500 0.239 0.000 2.092 131 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 131 R C 2.146 178.589 176.300 0.239 0.000 1.119 131 R CA 0.783 57.000 56.100 0.196 0.000 0.970 131 R CB -0.396 29.981 30.300 0.128 0.000 0.864 131 R HN 0.177 nan 8.270 nan 0.000 0.440 132 L N -0.768 120.640 121.223 0.308 0.000 2.072 132 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 132 L C 1.890 179.136 176.870 0.627 0.000 1.079 132 L CA 1.245 56.275 54.840 0.316 0.000 0.752 132 L CB -0.247 41.933 42.059 0.202 0.000 0.906 132 L HN 0.204 nan 8.230 nan 0.000 0.436 133 F N 1.149 121.476 119.950 0.629 0.000 2.069 133 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 133 F C 2.405 178.427 175.800 0.371 0.000 1.113 133 F CA 2.041 60.366 58.000 0.543 0.000 1.214 133 F CB 0.072 39.227 39.000 0.258 0.000 0.978 133 F HN 0.103 nan 8.300 nan 0.000 0.474 134 E N -0.226 120.306 120.200 0.553 0.000 2.118 134 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 134 E C 2.049 178.798 176.600 0.247 0.000 0.992 134 E CA 1.315 57.921 56.400 0.343 0.000 0.804 134 E CB -0.107 29.721 29.700 0.212 0.000 0.741 134 E HN 0.391 nan 8.360 nan 0.000 0.458 135 E N -0.009 120.311 120.200 0.200 0.000 2.106 135 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 135 E C 1.837 178.432 176.600 -0.008 0.000 0.984 135 E CA 0.891 57.310 56.400 0.032 0.000 0.806 135 E CB -0.252 29.389 29.700 -0.099 0.000 0.750 135 E HN 0.319 nan 8.360 nan 0.000 0.458 136 F N 0.796 120.794 119.950 0.080 0.000 2.186 136 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 136 F C 2.355 178.179 175.800 0.040 0.000 1.090 136 F CA 0.668 58.687 58.000 0.032 0.000 1.307 136 F CB -0.301 38.689 39.000 -0.017 0.000 1.019 136 F HN -0.044 nan 8.300 nan 0.000 0.489 137 L N -0.177 121.214 121.223 0.280 0.000 2.083 137 L HA -0.223 4.116 4.340 -0.000 0.000 0.209 137 L C 2.302 179.253 176.870 0.134 0.000 1.083 137 L CA 1.318 56.284 54.840 0.210 0.000 0.752 137 L CB -0.626 41.589 42.059 0.259 0.000 0.899 137 L HN 0.076 nan 8.230 nan 0.000 0.433 138 K N -0.008 120.456 120.400 0.108 0.000 2.280 138 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 138 K C 0.670 177.295 176.600 0.042 0.000 1.047 138 K CA 0.793 57.118 56.287 0.063 0.000 0.942 138 K CB 0.086 32.610 32.500 0.040 0.000 0.739 138 K HN 0.221 nan 8.250 nan 0.000 0.457 139 R N 0.000 120.525 120.500 0.042 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 56.116 56.100 0.027 0.000 0.921 139 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535