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 3eul_1_C DATA FIRST_RESID 8 DATA SEQUENCE KVRVVVGDDH PLFREGVVRA LSLSGSVNVV GEADDGAAAL ELIKAHLPDV DATA SEQUENCE ALLDYRMPGM DGAQVAAAVR SYELPTRVLL ISAHDEPAIV YQALQQGAAG DATA SEQUENCE FLLKDSTRTE IVKAVLDCAK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.597 176.600 -0.005 0.000 0.988 8 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 8 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 9 V N 3.158 123.069 119.914 -0.005 0.000 2.599 9 V HA 0.077 4.204 4.120 0.010 0.000 0.300 9 V C 0.387 176.477 176.094 -0.007 0.000 1.034 9 V CA 0.240 62.538 62.300 -0.003 0.000 1.115 9 V CB 0.103 31.925 31.823 -0.002 0.000 0.934 9 V HN 0.546 nan 8.190 nan 0.000 0.485 10 R N 3.590 124.088 120.500 -0.004 0.000 2.265 10 R HA 0.691 5.037 4.340 0.010 0.000 0.319 10 R C -1.153 175.144 176.300 -0.006 0.000 1.006 10 R CA -0.481 55.614 56.100 -0.009 0.000 0.880 10 R CB 1.679 31.977 30.300 -0.004 0.000 1.077 10 R HN 0.529 nan 8.270 nan 0.000 0.454 11 V N 3.645 123.549 119.914 -0.017 0.000 2.709 11 V HA 0.328 4.455 4.120 0.010 0.000 0.308 11 V C -0.323 175.760 176.094 -0.018 0.000 1.062 11 V CA -0.927 61.367 62.300 -0.011 0.000 0.901 11 V CB 2.303 34.118 31.823 -0.013 0.000 1.003 11 V HN 0.442 nan 8.190 nan 0.000 0.425 12 V N 4.915 124.829 119.914 0.001 0.000 2.481 12 V HA 0.465 4.591 4.120 0.010 0.000 0.286 12 V C -0.158 175.943 176.094 0.012 0.000 1.042 12 V CA -0.467 61.837 62.300 0.006 0.000 0.928 12 V CB 1.930 33.773 31.823 0.034 0.000 0.986 12 V HN 0.623 nan 8.190 nan 0.000 0.462 13 V N 3.840 123.760 119.914 0.009 0.000 2.398 13 V HA 0.718 4.844 4.120 0.010 0.000 0.286 13 V C 0.621 176.736 176.094 0.035 0.000 1.026 13 V CA -0.320 61.992 62.300 0.021 0.000 0.868 13 V CB 1.574 33.403 31.823 0.009 0.000 0.982 13 V HN 0.966 nan 8.190 nan 0.000 0.443 14 G N 2.742 111.571 108.800 0.047 0.000 2.417 14 G HA2 0.656 4.622 3.960 0.010 0.000 0.320 14 G HA3 0.656 4.622 3.960 0.010 0.000 0.320 14 G C -1.374 173.569 174.900 0.072 0.000 1.204 14 G CA -0.142 44.989 45.100 0.052 0.000 0.923 14 G HN 0.616 nan 8.290 nan 0.000 0.466 15 D N 1.355 121.802 120.400 0.079 0.000 2.721 15 D HA 0.023 4.669 4.640 0.010 0.000 0.221 15 D C -0.251 176.109 176.300 0.101 0.000 1.208 15 D CA -0.415 53.648 54.000 0.104 0.000 0.755 15 D CB 1.818 42.730 40.800 0.187 0.000 1.732 15 D HN 0.429 nan 8.370 nan 0.000 0.490 16 D N 1.114 121.570 120.400 0.094 0.000 2.328 16 D HA -0.037 4.609 4.640 0.010 0.000 0.226 16 D C 0.141 176.518 176.300 0.129 0.000 1.066 16 D CA 0.187 54.238 54.000 0.085 0.000 0.861 16 D CB -0.218 40.618 40.800 0.059 0.000 0.912 16 D HN 0.268 nan 8.370 nan 0.000 0.521 17 H N 0.547 119.650 119.070 0.055 0.000 2.581 17 H HA 0.283 4.846 4.556 0.011 0.000 0.308 17 H C -1.757 173.631 175.328 0.100 0.000 1.040 17 H CA -1.695 54.397 56.048 0.072 0.000 1.231 17 H CB 1.897 31.705 29.762 0.076 0.000 1.396 17 H HN -0.247 nan 8.280 nan 0.000 0.467 18 P HA -0.162 nan 4.420 nan 0.000 0.215 18 P C 1.276 178.585 177.300 0.014 0.000 1.157 18 P CA 1.097 64.183 63.100 -0.024 0.000 0.863 18 P CB 0.446 32.103 31.700 -0.072 0.000 0.787 19 L N -2.882 118.340 121.223 -0.002 0.000 2.179 19 L HA -0.061 4.285 4.340 0.010 0.000 0.208 19 L C 2.386 179.336 176.870 0.134 0.000 1.096 19 L CA 0.813 55.685 54.840 0.054 0.000 0.779 19 L CB -0.689 41.398 42.059 0.046 0.000 0.922 19 L HN -0.113 nan 8.230 nan 0.000 0.443 20 F N 0.778 120.836 119.950 0.180 0.000 2.134 20 F HA -0.214 4.315 4.527 0.003 0.000 0.299 20 F C 2.783 178.623 175.800 0.066 0.000 1.097 20 F CA 1.511 59.592 58.000 0.135 0.000 1.264 20 F CB -0.157 38.928 39.000 0.141 0.000 1.001 20 F HN -0.135 nan 8.300 nan 0.000 0.479 21 R N 0.369 120.966 120.500 0.162 0.000 2.083 21 R HA -0.173 4.174 4.340 0.010 0.000 0.237 21 R C 2.220 178.482 176.300 -0.063 0.000 1.137 21 R CA 1.816 57.940 56.100 0.041 0.000 0.951 21 R CB -0.337 30.016 30.300 0.088 0.000 0.851 21 R HN 0.229 nan 8.270 nan 0.000 0.434 22 E N -0.542 119.633 120.200 -0.041 0.000 2.130 22 E HA -0.178 4.179 4.350 0.010 0.000 0.196 22 E C 1.866 178.401 176.600 -0.107 0.000 0.998 22 E CA 1.524 57.888 56.400 -0.060 0.000 0.806 22 E CB -0.446 29.232 29.700 -0.037 0.000 0.738 22 E HN 0.612 nan 8.360 nan 0.000 0.459 23 G N 0.906 109.603 108.800 -0.172 0.000 2.402 23 G HA2 -0.183 3.783 3.960 0.010 0.000 0.216 23 G HA3 -0.183 3.783 3.960 0.010 0.000 0.216 23 G C 1.869 176.614 174.900 -0.258 0.000 1.162 23 G CA 0.832 45.799 45.100 -0.222 0.000 0.777 23 G HN 0.191 nan 8.290 nan 0.000 0.539 24 V N 0.646 120.352 119.914 -0.347 0.000 2.343 24 V HA -0.178 3.949 4.120 0.010 0.000 0.247 24 V C 3.023 179.035 176.094 -0.137 0.000 1.051 24 V CA 1.565 63.714 62.300 -0.251 0.000 1.036 24 V CB -0.410 31.275 31.823 -0.230 0.000 0.654 24 V HN 0.249 nan 8.190 nan 0.000 0.451 25 V N -0.023 119.824 119.914 -0.111 0.000 2.427 25 V HA -0.233 3.893 4.120 0.010 0.000 0.248 25 V C 2.532 178.586 176.094 -0.067 0.000 1.051 25 V CA 2.258 64.515 62.300 -0.073 0.000 1.048 25 V CB -0.803 30.986 31.823 -0.057 0.000 0.666 25 V HN 0.513 nan 8.190 nan 0.000 0.456 26 R N 0.526 120.980 120.500 -0.076 0.000 2.073 26 R HA -0.160 4.186 4.340 0.010 0.000 0.234 26 R C 2.313 178.577 176.300 -0.060 0.000 1.134 26 R CA 1.724 57.786 56.100 -0.062 0.000 0.952 26 R CB -0.486 29.777 30.300 -0.062 0.000 0.850 26 R HN 0.455 nan 8.270 nan 0.000 0.433 27 A N 1.067 123.842 122.820 -0.076 0.000 1.883 27 A HA -0.137 4.189 4.320 0.010 0.000 0.217 27 A C 2.195 179.749 177.584 -0.050 0.000 1.186 27 A CA 1.447 53.445 52.037 -0.065 0.000 0.624 27 A CB -0.521 18.429 19.000 -0.083 0.000 0.822 27 A HN 0.362 nan 8.150 nan 0.000 0.444 28 L N 0.014 121.205 121.223 -0.053 0.000 2.095 28 L HA -0.108 4.238 4.340 0.010 0.000 0.204 28 L C 2.976 179.825 176.870 -0.035 0.000 1.080 28 L CA 1.469 56.284 54.840 -0.040 0.000 0.759 28 L CB -0.606 41.429 42.059 -0.040 0.000 0.914 28 L HN 0.580 nan 8.230 nan 0.000 0.439 29 S N 0.104 115.782 115.700 -0.038 0.000 2.423 29 S HA -0.067 4.409 4.470 0.010 0.000 0.231 29 S C 1.807 176.390 174.600 -0.028 0.000 1.014 29 S CA 0.717 58.897 58.200 -0.033 0.000 0.965 29 S CB -0.449 62.730 63.200 -0.035 0.000 0.785 29 S HN 0.386 nan 8.310 nan 0.000 0.495 30 L N 2.318 123.523 121.223 -0.030 0.000 2.558 30 L HA 0.118 4.465 4.340 0.010 0.000 0.225 30 L C 2.728 179.585 176.870 -0.022 0.000 1.128 30 L CA 0.674 55.499 54.840 -0.025 0.000 0.868 30 L CB -0.584 41.460 42.059 -0.026 0.000 1.006 30 L HN 0.539 nan 8.230 nan 0.000 0.454 31 S N 0.037 115.723 115.700 -0.023 0.000 2.399 31 S HA -0.133 4.343 4.470 0.010 0.000 0.231 31 S C 1.818 176.409 174.600 -0.015 0.000 1.022 31 S CA 1.003 59.192 58.200 -0.019 0.000 0.983 31 S CB -0.436 62.752 63.200 -0.019 0.000 0.803 31 S HN 0.533 nan 8.310 nan 0.000 0.480 32 G N -0.003 108.788 108.800 -0.016 0.000 2.162 32 G HA2 -0.270 3.697 3.960 0.010 0.000 0.260 32 G HA3 -0.270 3.697 3.960 0.010 0.000 0.260 32 G C 0.794 175.687 174.900 -0.012 0.000 0.976 32 G CA 0.600 45.692 45.100 -0.013 0.000 0.655 32 G HN 0.772 nan 8.290 nan 0.000 0.533 33 S N -1.475 114.218 115.700 -0.012 0.000 2.559 33 S HA 0.505 4.981 4.470 0.010 0.000 0.226 33 S C 0.358 174.951 174.600 -0.011 0.000 1.030 33 S CA 0.618 58.812 58.200 -0.010 0.000 0.956 33 S CB 1.503 64.698 63.200 -0.009 0.000 0.900 33 S HN 0.617 nan 8.310 nan 0.000 0.510 34 V N 2.736 122.641 119.914 -0.015 0.000 2.876 34 V HA 0.561 4.688 4.120 0.010 0.000 0.312 34 V C -1.100 174.981 176.094 -0.022 0.000 1.085 34 V CA -0.993 61.297 62.300 -0.017 0.000 0.945 34 V CB 2.109 33.920 31.823 -0.019 0.000 1.017 34 V HN 0.211 nan 8.190 nan 0.000 0.428 35 N N 2.436 121.122 118.700 -0.024 0.000 2.524 35 N HA 0.372 5.118 4.740 0.010 0.000 0.261 35 N C -1.094 174.391 175.510 -0.041 0.000 0.998 35 N CA -0.293 52.739 53.050 -0.031 0.000 0.915 35 N CB 1.737 40.208 38.487 -0.027 0.000 1.187 35 N HN 0.386 nan 8.380 nan 0.000 0.507 36 V N 4.195 124.081 119.914 -0.047 0.000 2.415 36 V HA 0.058 4.184 4.120 0.010 0.000 0.267 36 V C 1.522 177.563 176.094 -0.087 0.000 1.042 36 V CA -0.246 62.020 62.300 -0.057 0.000 1.000 36 V CB 0.758 32.551 31.823 -0.050 0.000 1.015 36 V HN 0.629 nan 8.190 nan 0.000 0.478 37 V N 2.244 122.086 119.914 -0.119 0.000 3.621 37 V HA 0.706 4.832 4.120 0.010 0.000 0.285 37 V C 0.697 176.582 176.094 -0.347 0.000 1.346 37 V CA 0.731 62.892 62.300 -0.231 0.000 1.104 37 V CB 0.010 31.688 31.823 -0.242 0.000 0.913 37 V HN 0.882 nan 8.190 nan 0.000 0.432 38 G N -0.366 108.325 108.800 -0.182 0.000 2.616 38 G HA2 0.580 4.546 3.960 0.010 0.000 0.294 38 G HA3 0.580 4.546 3.960 0.010 0.000 0.294 38 G C -1.803 173.074 174.900 -0.039 0.000 1.489 38 G CA -0.636 44.394 45.100 -0.116 0.000 0.836 38 G HN 0.233 nan 8.290 nan 0.000 0.527 39 E N -0.319 119.874 120.200 -0.012 0.000 2.246 39 E HA 0.624 4.980 4.350 0.010 0.000 0.266 39 E C -0.421 176.192 176.600 0.021 0.000 0.880 39 E CA -0.851 55.552 56.400 0.005 0.000 0.762 39 E CB 2.454 32.153 29.700 -0.002 0.000 1.180 39 E HN 0.792 nan 8.360 nan 0.000 0.416 40 A N 2.045 124.883 122.820 0.030 0.000 2.374 40 A HA 0.475 4.801 4.320 0.010 0.000 0.317 40 A C -0.453 177.152 177.584 0.036 0.000 1.094 40 A CA -0.780 51.278 52.037 0.034 0.000 0.765 40 A CB 0.880 19.904 19.000 0.039 0.000 1.268 40 A HN 0.728 nan 8.150 nan 0.000 0.438 41 D N 0.314 120.733 120.400 0.032 0.000 2.462 41 D HA 0.164 4.810 4.640 0.010 0.000 0.221 41 D C -0.279 176.038 176.300 0.030 0.000 1.173 41 D CA 0.174 54.194 54.000 0.035 0.000 0.831 41 D CB 0.368 41.186 40.800 0.029 0.000 1.001 41 D HN 0.534 nan 8.370 nan 0.000 0.499 42 D N -1.895 118.521 120.400 0.027 0.000 2.623 42 D HA 0.208 4.854 4.640 0.010 0.000 0.241 42 D C 0.797 177.111 176.300 0.023 0.000 1.241 42 D CA -0.761 53.252 54.000 0.021 0.000 0.788 42 D CB 1.269 42.079 40.800 0.016 0.000 1.413 42 D HN -0.086 nan 8.370 nan 0.000 0.429 43 G N 0.496 109.307 108.800 0.019 0.000 2.422 43 G HA2 -0.091 3.875 3.960 0.010 0.000 0.218 43 G HA3 -0.091 3.875 3.960 0.010 0.000 0.218 43 G C 1.397 176.317 174.900 0.032 0.000 1.146 43 G CA 1.385 46.499 45.100 0.024 0.000 0.769 43 G HN 0.658 nan 8.290 nan 0.000 0.547 44 A N 1.294 124.131 122.820 0.028 0.000 1.877 44 A HA 0.272 4.598 4.320 0.010 0.000 0.216 44 A C 2.842 180.445 177.584 0.031 0.000 1.186 44 A CA 2.262 54.318 52.037 0.032 0.000 0.620 44 A CB -0.891 18.123 19.000 0.024 0.000 0.822 44 A HN 0.767 nan 8.150 nan 0.000 0.443 45 A N -0.040 122.797 122.820 0.028 0.000 1.883 45 A HA 0.105 4.431 4.320 0.010 0.000 0.217 45 A C 2.539 180.147 177.584 0.040 0.000 1.186 45 A CA 2.362 54.417 52.037 0.030 0.000 0.624 45 A CB -1.168 17.849 19.000 0.029 0.000 0.822 45 A HN 1.134 nan 8.150 nan 0.000 0.444 46 A N -0.578 122.267 122.820 0.042 0.000 1.873 46 A HA -0.134 4.192 4.320 0.010 0.000 0.218 46 A C 2.187 179.804 177.584 0.055 0.000 1.193 46 A CA 1.928 53.994 52.037 0.049 0.000 0.629 46 A CB -0.737 18.290 19.000 0.045 0.000 0.826 46 A HN 0.637 nan 8.150 nan 0.000 0.447 47 L N -0.448 120.808 121.223 0.056 0.000 2.017 47 L HA -0.147 4.199 4.340 0.010 0.000 0.208 47 L C 2.302 179.196 176.870 0.039 0.000 1.073 47 L CA 2.535 57.415 54.840 0.067 0.000 0.745 47 L CB -0.627 41.488 42.059 0.093 0.000 0.894 47 L HN 0.481 nan 8.230 nan 0.000 0.432 48 E N -0.629 119.586 120.200 0.025 0.000 2.114 48 E HA -0.262 4.094 4.350 0.010 0.000 0.199 48 E C 2.216 178.813 176.600 -0.005 0.000 1.008 48 E CA 1.875 58.273 56.400 -0.003 0.000 0.810 48 E CB -0.296 29.405 29.700 0.001 0.000 0.739 48 E HN 0.468 nan 8.360 nan 0.000 0.456 49 L N -0.107 121.143 121.223 0.045 0.000 2.109 49 L HA -0.129 4.217 4.340 0.010 0.000 0.207 49 L C 2.280 179.219 176.870 0.115 0.000 1.086 49 L CA 0.783 55.694 54.840 0.118 0.000 0.760 49 L CB -0.285 41.869 42.059 0.160 0.000 0.910 49 L HN 0.205 nan 8.230 nan 0.000 0.437 50 I N -0.294 120.321 120.570 0.075 0.000 2.226 50 I HA -0.295 3.881 4.170 0.010 0.000 0.245 50 I C 2.569 178.701 176.117 0.025 0.000 1.100 50 I CA 1.319 62.659 61.300 0.066 0.000 1.374 50 I CB -0.250 37.790 38.000 0.067 0.000 1.057 50 I HN 0.182 nan 8.210 nan 0.000 0.413 51 K N 0.799 121.186 120.400 -0.021 0.000 2.026 51 K HA -0.150 4.176 4.320 0.010 0.000 0.208 51 K C 2.275 178.811 176.600 -0.108 0.000 1.048 51 K CA 1.633 57.867 56.287 -0.089 0.000 0.929 51 K CB -0.294 32.113 32.500 -0.154 0.000 0.713 51 K HN 0.318 nan 8.250 nan 0.000 0.439 52 A N 1.161 123.893 122.820 -0.147 0.000 1.898 52 A HA -0.153 4.173 4.320 0.010 0.000 0.216 52 A C 1.776 179.164 177.584 -0.328 0.000 1.181 52 A CA 1.294 53.161 52.037 -0.283 0.000 0.620 52 A CB -0.427 18.315 19.000 -0.430 0.000 0.819 52 A HN 0.278 nan 8.150 nan 0.000 0.442 53 H N -2.290 116.772 119.070 -0.014 0.000 2.553 53 H HA 0.206 4.769 4.556 0.011 0.000 0.276 53 H C -0.243 175.082 175.328 -0.006 0.000 0.979 53 H CA 0.510 56.553 56.048 -0.009 0.000 1.268 53 H CB 0.358 30.117 29.762 -0.005 0.000 1.450 53 H HN 0.214 nan 8.280 nan 0.000 0.527 54 L N 1.380 122.654 121.223 0.086 0.000 3.550 54 L HA -0.140 4.206 4.340 0.010 0.000 0.523 54 L C -2.387 174.519 176.870 0.061 0.000 1.312 54 L CA -0.311 54.561 54.840 0.053 0.000 0.864 54 L CB -2.082 39.994 42.059 0.029 0.000 1.592 54 L HN 0.243 nan 8.230 nan 0.000 0.859 55 P HA 0.198 nan 4.420 nan 0.000 0.276 55 P C 0.641 177.961 177.300 0.033 0.000 1.252 55 P CA -0.285 62.843 63.100 0.045 0.000 0.802 55 P CB 0.957 32.682 31.700 0.042 0.000 1.035 56 D N -0.432 119.982 120.400 0.023 0.000 2.149 56 D HA 0.002 4.649 4.640 0.010 0.000 0.201 56 D C 0.511 176.824 176.300 0.021 0.000 0.972 56 D CA 1.349 55.361 54.000 0.020 0.000 0.835 56 D CB 0.127 40.935 40.800 0.014 0.000 0.966 56 D HN 0.105 nan 8.370 nan 0.000 0.476 57 V N 0.190 120.115 119.914 0.019 0.000 2.789 57 V HA 0.619 4.745 4.120 0.010 0.000 0.311 57 V C -0.670 175.437 176.094 0.021 0.000 1.073 57 V CA -1.181 61.130 62.300 0.018 0.000 0.921 57 V CB 2.118 33.948 31.823 0.012 0.000 1.009 57 V HN 0.075 nan 8.190 nan 0.000 0.426 58 A N 4.108 126.943 122.820 0.025 0.000 2.287 58 A HA 0.825 5.151 4.320 0.010 0.000 0.317 58 A C -1.129 176.468 177.584 0.022 0.000 1.220 58 A CA -0.434 51.620 52.037 0.028 0.000 0.835 58 A CB 0.975 19.998 19.000 0.038 0.000 1.180 58 A HN 0.791 nan 8.150 nan 0.000 0.500 59 L N 4.422 125.657 121.223 0.020 0.000 2.301 59 L HA 0.660 5.007 4.340 0.010 0.000 0.278 59 L C -1.140 175.749 176.870 0.031 0.000 1.022 59 L CA -0.211 54.641 54.840 0.019 0.000 0.854 59 L CB 0.148 42.216 42.059 0.016 0.000 1.226 59 L HN 0.603 nan 8.230 nan 0.000 0.429 60 L N 3.111 124.349 121.223 0.025 0.000 2.381 60 L HA 0.506 4.853 4.340 0.010 0.000 0.268 60 L C -0.453 176.430 176.870 0.022 0.000 0.997 60 L CA -1.050 53.811 54.840 0.034 0.000 0.818 60 L CB 1.974 44.056 42.059 0.038 0.000 1.310 60 L HN 0.403 nan 8.230 nan 0.000 0.416 61 D N 0.265 120.684 120.400 0.031 0.000 2.414 61 D HA -0.069 4.577 4.640 0.010 0.000 0.242 61 D C 0.572 176.901 176.300 0.048 0.000 1.129 61 D CA 0.231 54.238 54.000 0.011 0.000 0.885 61 D CB 0.842 41.644 40.800 0.003 0.000 1.198 61 D HN 0.423 nan 8.370 nan 0.000 0.437 62 Y N 4.544 124.797 120.300 -0.077 0.000 2.128 62 Y HA -0.091 4.466 4.550 0.011 0.000 0.284 62 Y C 0.838 176.753 175.900 0.026 0.000 1.154 62 Y CA 1.554 59.648 58.100 -0.009 0.000 1.149 62 Y CB 0.282 38.773 38.460 0.052 0.000 0.976 62 Y HN 0.284 nan 8.280 nan 0.000 0.505 63 R N 1.394 121.787 120.500 -0.179 0.000 3.436 63 R HA 0.225 4.572 4.340 0.010 0.000 0.247 63 R C -0.728 175.503 176.300 -0.116 0.000 1.434 63 R CA -0.073 55.868 56.100 -0.265 0.000 1.543 63 R CB -0.367 29.831 30.300 -0.171 0.000 1.289 63 R HN 0.366 nan 8.270 nan 0.000 0.664 64 M N 2.457 122.001 119.600 -0.093 0.000 2.249 64 M HA 0.268 4.754 4.480 0.010 0.000 0.351 64 M C -2.000 174.276 176.300 -0.040 0.000 1.180 64 M CA -1.632 53.646 55.300 -0.038 0.000 1.127 64 M CB 1.130 33.723 32.600 -0.011 0.000 1.546 64 M HN -0.068 nan 8.290 nan 0.000 0.461 65 P HA 0.137 nan 4.420 nan 0.000 0.269 65 P C 0.565 177.859 177.300 -0.009 0.000 1.209 65 P CA 0.565 63.657 63.100 -0.014 0.000 0.776 65 P CB 0.676 32.376 31.700 -0.000 0.000 0.876 66 G N 2.104 110.898 108.800 -0.011 0.000 4.886 66 G HA2 -0.318 3.649 3.960 0.010 0.000 0.305 66 G HA3 -0.318 3.649 3.960 0.010 0.000 0.305 66 G C -0.072 174.823 174.900 -0.009 0.000 1.483 66 G CA 0.295 45.392 45.100 -0.005 0.000 1.029 66 G HN 0.638 nan 8.290 nan 0.000 0.746 67 M N 2.944 122.542 119.600 -0.004 0.000 2.149 67 M HA 0.516 5.002 4.480 0.010 0.000 0.342 67 M C -0.086 176.205 176.300 -0.016 0.000 1.068 67 M CA -0.477 54.821 55.300 -0.003 0.000 0.991 67 M CB 1.125 33.734 32.600 0.015 0.000 1.596 67 M HN 0.703 nan 8.290 nan 0.000 0.439 68 D N 2.952 123.330 120.400 -0.037 0.000 2.383 68 D HA 0.303 4.949 4.640 0.010 0.000 0.248 68 D C 1.200 177.489 176.300 -0.018 0.000 1.170 68 D CA -0.272 53.684 54.000 -0.074 0.000 0.977 68 D CB 0.630 41.327 40.800 -0.171 0.000 1.120 68 D HN 0.636 nan 8.370 nan 0.000 0.481 69 G N -0.077 108.722 108.800 -0.002 0.000 2.476 69 G HA2 -0.276 3.690 3.960 0.010 0.000 0.218 69 G HA3 -0.276 3.690 3.960 0.010 0.000 0.218 69 G C 1.489 176.458 174.900 0.115 0.000 1.164 69 G CA 1.402 46.551 45.100 0.080 0.000 0.768 69 G HN 0.695 nan 8.290 nan 0.000 0.560 70 A N 0.154 123.078 122.820 0.172 0.000 1.933 70 A HA -0.057 4.269 4.320 0.010 0.000 0.218 70 A C 2.348 179.980 177.584 0.080 0.000 1.175 70 A CA 1.899 54.032 52.037 0.160 0.000 0.628 70 A CB -0.378 18.766 19.000 0.241 0.000 0.814 70 A HN 0.485 nan 8.150 nan 0.000 0.444 71 Q N -0.526 119.306 119.800 0.053 0.000 2.119 71 Q HA -0.087 4.259 4.340 0.010 0.000 0.201 71 Q C 2.067 178.081 176.000 0.023 0.000 0.972 71 Q CA 1.474 57.293 55.803 0.026 0.000 0.847 71 Q CB -0.284 28.462 28.738 0.013 0.000 0.903 71 Q HN 0.507 nan 8.270 nan 0.000 0.433 72 V N 0.960 120.896 119.914 0.037 0.000 2.427 72 V HA -0.259 3.867 4.120 0.010 0.000 0.248 72 V C 2.274 178.393 176.094 0.043 0.000 1.051 72 V CA 1.629 63.956 62.300 0.046 0.000 1.048 72 V CB -0.980 30.875 31.823 0.053 0.000 0.666 72 V HN 0.375 nan 8.190 nan 0.000 0.456 73 A N 0.514 123.359 122.820 0.042 0.000 1.859 73 A HA -0.228 4.098 4.320 0.010 0.000 0.217 73 A C 2.475 180.063 177.584 0.007 0.000 1.198 73 A CA 2.499 54.556 52.037 0.033 0.000 0.629 73 A CB -1.080 17.944 19.000 0.041 0.000 0.830 73 A HN 0.597 nan 8.150 nan 0.000 0.446 74 A N -0.494 122.322 122.820 -0.006 0.000 1.986 74 A HA 0.090 4.416 4.320 0.010 0.000 0.220 74 A C 2.471 179.997 177.584 -0.098 0.000 1.171 74 A CA 2.395 54.408 52.037 -0.041 0.000 0.640 74 A CB -0.960 18.019 19.000 -0.034 0.000 0.811 74 A HN 1.135 nan 8.150 nan 0.000 0.451 75 A N -0.716 122.048 122.820 -0.093 0.000 1.872 75 A HA 0.058 4.384 4.320 0.010 0.000 0.214 75 A C 2.216 179.682 177.584 -0.196 0.000 1.187 75 A CA 1.605 53.517 52.037 -0.207 0.000 0.614 75 A CB -0.934 18.041 19.000 -0.041 0.000 0.826 75 A HN 0.390 nan 8.150 nan 0.000 0.442 76 V N 0.199 120.129 119.914 0.026 0.000 2.332 76 V HA -0.273 3.853 4.120 0.010 0.000 0.248 76 V C 2.662 178.788 176.094 0.054 0.000 1.055 76 V CA 2.372 64.743 62.300 0.119 0.000 1.038 76 V CB -0.834 31.045 31.823 0.094 0.000 0.651 76 V HN 0.663 nan 8.190 nan 0.000 0.450 77 R N 0.611 121.107 120.500 -0.008 0.000 2.081 77 R HA -0.177 4.170 4.340 0.010 0.000 0.235 77 R C 2.615 178.882 176.300 -0.055 0.000 1.131 77 R CA 1.859 57.947 56.100 -0.020 0.000 0.960 77 R CB -0.335 29.949 30.300 -0.028 0.000 0.856 77 R HN 0.670 nan 8.270 nan 0.000 0.436 78 S N -0.576 115.031 115.700 -0.156 0.000 2.383 78 S HA -0.145 4.331 4.470 0.010 0.000 0.227 78 S C 1.518 176.021 174.600 -0.160 0.000 1.026 78 S CA 0.743 58.816 58.200 -0.211 0.000 0.981 78 S CB -0.420 62.568 63.200 -0.353 0.000 0.818 78 S HN 0.454 nan 8.310 nan 0.000 0.472 79 Y N 1.886 122.189 120.300 0.005 0.000 2.578 79 Y HA 0.307 4.863 4.550 0.010 0.000 0.297 79 Y C 0.788 176.690 175.900 0.004 0.000 1.176 79 Y CA -0.155 57.947 58.100 0.004 0.000 1.315 79 Y CB -1.263 37.199 38.460 0.004 0.000 1.031 79 Y HN 0.357 nan 8.280 nan 0.000 0.524 80 E N -0.538 119.725 120.200 0.105 0.000 2.440 80 E HA -0.240 4.116 4.350 0.010 0.000 0.246 80 E C -0.614 176.032 176.600 0.077 0.000 1.165 80 E CA 0.161 56.602 56.400 0.068 0.000 0.726 80 E CB -1.852 27.880 29.700 0.053 0.000 1.271 80 E HN 0.423 nan 8.360 nan 0.000 0.397 81 L N 0.601 121.884 121.223 0.100 0.000 2.439 81 L HA 0.136 4.482 4.340 0.010 0.000 0.269 81 L C -0.421 176.482 176.870 0.056 0.000 1.179 81 L CA -1.275 53.615 54.840 0.084 0.000 0.828 81 L CB 0.204 42.328 42.059 0.109 0.000 1.106 81 L HN 0.004 nan 8.230 nan 0.000 0.467 82 P HA -0.068 nan 4.420 nan 0.000 0.220 82 P C 0.387 177.707 177.300 0.034 0.000 1.148 82 P CA 0.623 63.743 63.100 0.033 0.000 0.803 82 P CB -0.195 31.522 31.700 0.028 0.000 0.782 83 T N 2.326 116.905 114.554 0.041 0.000 2.902 83 T HA 0.121 4.477 4.350 0.010 0.000 0.301 83 T C 0.527 175.249 174.700 0.037 0.000 1.012 83 T CA 0.102 62.226 62.100 0.040 0.000 1.151 83 T CB 0.354 69.251 68.868 0.049 0.000 0.946 83 T HN 0.082 nan 8.240 nan 0.000 0.542 84 R N 1.946 122.464 120.500 0.030 0.000 2.312 84 R HA 0.511 4.857 4.340 0.010 0.000 0.311 84 R C -0.838 175.479 176.300 0.028 0.000 1.004 84 R CA -0.684 55.432 56.100 0.027 0.000 0.902 84 R CB 1.240 31.553 30.300 0.021 0.000 1.073 84 R HN 0.362 nan 8.270 nan 0.000 0.457 85 V N 5.223 125.155 119.914 0.029 0.000 2.328 85 V HA 0.211 4.337 4.120 0.010 0.000 0.278 85 V C -0.672 175.438 176.094 0.026 0.000 1.021 85 V CA -0.666 61.653 62.300 0.031 0.000 0.838 85 V CB 1.294 33.141 31.823 0.039 0.000 0.999 85 V HN 0.454 nan 8.190 nan 0.000 0.447 86 L N 6.678 127.910 121.223 0.015 0.000 2.272 86 L HA 0.564 4.910 4.340 0.010 0.000 0.289 86 L C -0.379 176.472 176.870 -0.032 0.000 1.032 86 L CA 0.173 55.013 54.840 -0.001 0.000 0.810 86 L CB 1.297 43.355 42.059 -0.002 0.000 1.205 86 L HN 0.484 nan 8.230 nan 0.000 0.422 87 L N 5.598 126.773 121.223 -0.080 0.000 2.325 87 L HA 0.566 4.912 4.340 0.010 0.000 0.279 87 L C -0.482 176.121 176.870 -0.445 0.000 1.054 87 L CA -0.398 54.330 54.840 -0.186 0.000 0.804 87 L CB 1.843 43.825 42.059 -0.127 0.000 1.200 87 L HN 0.566 nan 8.230 nan 0.000 0.436 88 I N 1.655 121.996 120.570 -0.381 0.000 2.619 88 I HA 0.513 4.690 4.170 0.010 0.000 0.292 88 I C -0.887 175.021 176.117 -0.348 0.000 1.100 88 I CA 0.194 61.254 61.300 -0.400 0.000 1.043 88 I CB 2.039 39.966 38.000 -0.123 0.000 1.239 88 I HN 0.566 nan 8.210 nan 0.000 0.420 89 S N 3.842 119.324 115.700 -0.363 0.000 2.556 89 S HA 0.691 5.167 4.470 0.010 0.000 0.271 89 S C 0.479 174.996 174.600 -0.139 0.000 1.135 89 S CA 0.101 58.224 58.200 -0.128 0.000 0.858 89 S CB 1.871 65.159 63.200 0.146 0.000 1.114 89 S HN 0.784 nan 8.310 nan 0.000 0.468 90 A N 2.026 124.701 122.820 -0.242 0.000 2.119 90 A HA 0.165 4.491 4.320 0.010 0.000 0.217 90 A C 0.449 177.778 177.584 -0.425 0.000 1.153 90 A CA 0.877 52.673 52.037 -0.402 0.000 0.692 90 A CB -0.370 18.278 19.000 -0.587 0.000 0.799 90 A HN 0.790 nan 8.150 nan 0.000 0.458 91 H N -0.886 118.235 119.070 0.086 0.000 2.481 91 H HA 0.299 4.863 4.556 0.013 0.000 0.333 91 H C -1.050 174.362 175.328 0.140 0.000 1.066 91 H CA -0.594 55.513 56.048 0.098 0.000 1.209 91 H CB 1.642 31.463 29.762 0.099 0.000 1.445 91 H HN 0.198 nan 8.280 nan 0.000 0.488 92 D N 2.252 122.751 120.400 0.165 0.000 2.525 92 D HA 0.020 4.666 4.640 0.010 0.000 0.229 92 D C -0.076 176.176 176.300 -0.079 0.000 1.202 92 D CA -0.242 53.782 54.000 0.040 0.000 0.828 92 D CB 0.228 41.056 40.800 0.048 0.000 1.008 92 D HN 0.505 nan 8.370 nan 0.000 0.493 93 E N 0.830 121.005 120.200 -0.042 0.000 2.493 93 E HA -0.037 4.319 4.350 0.010 0.000 0.255 93 E C -1.520 174.987 176.600 -0.154 0.000 0.999 93 E CA -1.116 55.242 56.400 -0.070 0.000 0.934 93 E CB 1.029 30.711 29.700 -0.031 0.000 0.940 93 E HN 0.195 nan 8.360 nan 0.000 0.473 94 P HA -0.292 nan 4.420 nan 0.000 0.216 94 P C 0.961 178.205 177.300 -0.095 0.000 1.154 94 P CA 1.753 64.778 63.100 -0.126 0.000 0.865 94 P CB 0.206 31.852 31.700 -0.089 0.000 0.789 95 A N -0.743 122.034 122.820 -0.072 0.000 1.858 95 A HA -0.198 4.129 4.320 0.010 0.000 0.216 95 A C 2.240 179.826 177.584 0.002 0.000 1.190 95 A CA 1.614 53.642 52.037 -0.015 0.000 0.617 95 A CB -1.606 17.383 19.000 -0.018 0.000 0.827 95 A HN 0.089 nan 8.150 nan 0.000 0.443 96 I N -0.237 120.283 120.570 -0.084 0.000 2.087 96 I HA -0.296 3.880 4.170 0.010 0.000 0.240 96 I C 2.400 178.301 176.117 -0.360 0.000 1.054 96 I CA 1.748 62.928 61.300 -0.201 0.000 1.311 96 I CB -0.516 37.313 38.000 -0.284 0.000 1.024 96 I HN 0.182 nan 8.210 nan 0.000 0.402 97 V N 0.145 119.743 119.914 -0.527 0.000 2.332 97 V HA -0.334 3.792 4.120 0.010 0.000 0.248 97 V C 2.262 178.188 176.094 -0.281 0.000 1.055 97 V CA 2.211 64.074 62.300 -0.729 0.000 1.038 97 V CB -0.942 30.410 31.823 -0.785 0.000 0.651 97 V HN 0.448 nan 8.190 nan 0.000 0.450 98 Y N 0.951 121.108 120.300 -0.238 0.000 2.145 98 Y HA -0.231 4.324 4.550 0.009 0.000 0.286 98 Y C 2.690 178.540 175.900 -0.082 0.000 1.145 98 Y CA 1.888 59.910 58.100 -0.130 0.000 1.148 98 Y CB -0.197 38.204 38.460 -0.098 0.000 0.981 98 Y HN 0.189 nan 8.280 nan 0.000 0.507 99 Q N 0.142 119.927 119.800 -0.025 0.000 2.230 99 Q HA -0.086 4.260 4.340 0.010 0.000 0.202 99 Q C 2.500 178.455 176.000 -0.074 0.000 0.963 99 Q CA 1.076 56.842 55.803 -0.061 0.000 0.866 99 Q CB -0.508 28.289 28.738 0.099 0.000 0.931 99 Q HN 0.657 nan 8.270 nan 0.000 0.452 100 A N 1.121 123.907 122.820 -0.057 0.000 1.902 100 A HA -0.141 4.185 4.320 0.010 0.000 0.217 100 A C 2.209 179.784 177.584 -0.015 0.000 1.181 100 A CA 1.027 53.081 52.037 0.028 0.000 0.623 100 A CB -0.678 18.384 19.000 0.103 0.000 0.818 100 A HN 0.303 nan 8.150 nan 0.000 0.443 101 L N -0.692 120.473 121.223 -0.096 0.000 2.083 101 L HA -0.222 4.124 4.340 0.010 0.000 0.209 101 L C 2.855 179.631 176.870 -0.157 0.000 1.083 101 L CA 1.055 55.825 54.840 -0.117 0.000 0.752 101 L CB -0.622 41.342 42.059 -0.158 0.000 0.899 101 L HN 0.383 nan 8.230 nan 0.000 0.433 102 Q N 0.278 119.926 119.800 -0.254 0.000 2.061 102 Q HA -0.242 4.104 4.340 0.010 0.000 0.204 102 Q C 2.077 178.018 176.000 -0.098 0.000 0.984 102 Q CA 1.563 57.237 55.803 -0.215 0.000 0.846 102 Q CB -0.392 28.198 28.738 -0.246 0.000 0.902 102 Q HN 0.632 nan 8.270 nan 0.000 0.421 103 Q N -0.885 118.881 119.800 -0.057 0.000 2.472 103 Q HA 0.101 4.447 4.340 0.010 0.000 0.208 103 Q C 0.385 176.376 176.000 -0.016 0.000 0.958 103 Q CA 0.684 56.474 55.803 -0.020 0.000 0.932 103 Q CB 0.454 29.200 28.738 0.015 0.000 1.007 103 Q HN 0.561 nan 8.270 nan 0.000 0.508 104 G N 0.784 109.570 108.800 -0.022 0.000 2.226 104 G HA2 -0.133 3.833 3.960 0.010 0.000 0.176 104 G HA3 -0.133 3.833 3.960 0.010 0.000 0.176 104 G C -0.060 174.844 174.900 0.007 0.000 1.042 104 G CA -0.162 44.930 45.100 -0.013 0.000 0.732 104 G HN 0.431 nan 8.290 nan 0.000 0.494 105 A N 0.046 122.877 122.820 0.018 0.000 2.409 105 A HA 0.825 5.151 4.320 0.010 0.000 0.262 105 A C 1.656 179.259 177.584 0.031 0.000 1.113 105 A CA 0.942 53.003 52.037 0.040 0.000 0.790 105 A CB 0.712 19.758 19.000 0.076 0.000 1.046 105 A HN 1.829 nan 8.150 nan 0.000 0.496 106 A N 2.385 125.224 122.820 0.031 0.000 2.019 106 A HA 0.416 4.742 4.320 0.010 0.000 0.219 106 A C 1.247 178.853 177.584 0.037 0.000 1.164 106 A CA 1.770 53.824 52.037 0.027 0.000 0.644 106 A CB -0.396 18.618 19.000 0.024 0.000 0.805 106 A HN 2.198 nan 8.150 nan 0.000 0.449 107 G N -3.243 105.590 108.800 0.055 0.000 2.451 107 G HA2 0.447 4.413 3.960 0.010 0.000 0.292 107 G HA3 0.447 4.413 3.960 0.010 0.000 0.292 107 G C -1.629 173.348 174.900 0.128 0.000 1.427 107 G CA -0.547 44.603 45.100 0.083 0.000 0.792 107 G HN 0.337 nan 8.290 nan 0.000 0.498 108 F N 0.412 120.355 119.950 -0.013 0.000 2.547 108 F HA 0.802 5.331 4.527 0.004 0.000 0.316 108 F C -0.578 175.218 175.800 -0.007 0.000 1.121 108 F CA -0.793 57.195 58.000 -0.020 0.000 0.911 108 F CB 1.692 40.663 39.000 -0.049 0.000 1.179 108 F HN 0.399 nan 8.300 nan 0.000 0.443 109 L N 5.328 126.434 121.223 -0.195 0.000 2.333 109 L HA 0.531 4.877 4.340 0.010 0.000 0.263 109 L C -1.292 175.527 176.870 -0.085 0.000 1.014 109 L CA -1.389 53.423 54.840 -0.046 0.000 0.820 109 L CB 1.973 44.001 42.059 -0.051 0.000 1.352 109 L HN 0.414 nan 8.230 nan 0.000 0.421 110 L N 0.976 122.218 121.223 0.032 0.000 2.360 110 L HA 0.328 4.674 4.340 0.010 0.000 0.271 110 L C 1.166 178.039 176.870 0.005 0.000 1.057 110 L CA 0.187 55.039 54.840 0.021 0.000 0.803 110 L CB 1.065 43.159 42.059 0.057 0.000 1.207 110 L HN 0.483 nan 8.230 nan 0.000 0.445 111 K N 0.478 120.849 120.400 -0.048 0.000 2.296 111 K HA -0.069 4.257 4.320 0.010 0.000 0.200 111 K C 0.742 177.405 176.600 0.105 0.000 1.048 111 K CA 0.915 57.185 56.287 -0.028 0.000 0.966 111 K CB 0.100 32.368 32.500 -0.387 0.000 0.754 111 K HN 0.728 nan 8.250 nan 0.000 0.466 112 D N 0.431 120.854 120.400 0.039 0.000 2.352 112 D HA -0.047 4.599 4.640 0.010 0.000 0.232 112 D C -0.146 176.192 176.300 0.063 0.000 1.055 112 D CA 0.123 54.156 54.000 0.056 0.000 0.891 112 D CB -0.095 40.718 40.800 0.021 0.000 0.897 112 D HN -0.250 nan 8.370 nan 0.000 0.529 113 S N 0.788 116.533 115.700 0.075 0.000 2.561 113 S HA 0.085 4.561 4.470 0.010 0.000 0.294 113 S C 0.810 175.436 174.600 0.043 0.000 1.294 113 S CA 0.269 58.503 58.200 0.057 0.000 1.055 113 S CB 0.509 63.746 63.200 0.061 0.000 0.819 113 S HN 0.577 nan 8.310 nan 0.000 0.503 114 T N 0.682 115.251 114.554 0.024 0.000 2.813 114 T HA 0.237 4.593 4.350 0.010 0.000 0.297 114 T C 1.248 175.946 174.700 -0.003 0.000 1.036 114 T CA -0.631 61.475 62.100 0.010 0.000 1.044 114 T CB 0.574 69.446 68.868 0.007 0.000 0.993 114 T HN 0.656 nan 8.240 nan 0.000 0.535 115 R N 0.292 120.782 120.500 -0.016 0.000 2.083 115 R HA -0.149 4.197 4.340 0.010 0.000 0.237 115 R C 2.498 178.786 176.300 -0.020 0.000 1.137 115 R CA 2.321 58.404 56.100 -0.029 0.000 0.951 115 R CB -1.235 29.046 30.300 -0.032 0.000 0.851 115 R HN 0.951 nan 8.270 nan 0.000 0.434 116 T N -1.732 112.815 114.554 -0.011 0.000 2.746 116 T HA -0.120 4.236 4.350 0.010 0.000 0.267 116 T C 1.625 176.323 174.700 -0.004 0.000 1.039 116 T CA 1.524 63.620 62.100 -0.007 0.000 1.142 116 T CB -0.295 68.571 68.868 -0.004 0.000 0.866 116 T HN 0.426 nan 8.240 nan 0.000 0.444 117 E N 0.595 120.795 120.200 0.001 0.000 2.077 117 E HA -0.011 4.345 4.350 0.010 0.000 0.193 117 E C 2.054 178.657 176.600 0.004 0.000 0.989 117 E CA 1.054 57.458 56.400 0.007 0.000 0.800 117 E CB -0.313 29.396 29.700 0.014 0.000 0.746 117 E HN 0.461 nan 8.360 nan 0.000 0.452 118 I N 0.194 120.763 120.570 -0.002 0.000 2.226 118 I HA -0.237 3.939 4.170 0.010 0.000 0.245 118 I C 1.985 178.096 176.117 -0.010 0.000 1.100 118 I CA 0.984 62.280 61.300 -0.006 0.000 1.374 118 I CB 0.074 38.060 38.000 -0.023 0.000 1.057 118 I HN -0.074 nan 8.210 nan 0.000 0.413 119 V N 0.755 120.660 119.914 -0.014 0.000 2.295 119 V HA -0.309 3.817 4.120 0.010 0.000 0.246 119 V C 2.514 178.604 176.094 -0.006 0.000 1.049 119 V CA 2.256 64.548 62.300 -0.013 0.000 1.024 119 V CB -0.935 30.878 31.823 -0.015 0.000 0.648 119 V HN 0.444 nan 8.190 nan 0.000 0.447 120 K N 0.585 120.983 120.400 -0.003 0.000 2.032 120 K HA -0.199 4.127 4.320 0.010 0.000 0.209 120 K C 2.188 178.790 176.600 0.004 0.000 1.048 120 K CA 1.702 57.990 56.287 0.001 0.000 0.927 120 K CB -0.465 32.037 32.500 0.004 0.000 0.712 120 K HN 0.398 nan 8.250 nan 0.000 0.441 121 A N 0.502 123.326 122.820 0.006 0.000 1.908 121 A HA -0.147 4.179 4.320 0.010 0.000 0.218 121 A C 2.284 179.872 177.584 0.007 0.000 1.181 121 A CA 1.905 53.948 52.037 0.009 0.000 0.627 121 A CB -0.794 18.212 19.000 0.011 0.000 0.818 121 A HN 0.198 nan 8.150 nan 0.000 0.445 122 V N -0.011 119.904 119.914 0.002 0.000 2.343 122 V HA -0.229 3.897 4.120 0.010 0.000 0.247 122 V C 2.545 178.640 176.094 0.003 0.000 1.051 122 V CA 1.927 64.228 62.300 0.001 0.000 1.036 122 V CB -0.606 31.214 31.823 -0.004 0.000 0.654 122 V HN 0.568 nan 8.190 nan 0.000 0.451 123 L N -0.616 120.608 121.223 0.002 0.000 2.109 123 L HA -0.112 4.235 4.340 0.010 0.000 0.207 123 L C 2.338 179.211 176.870 0.005 0.000 1.086 123 L CA 1.268 56.109 54.840 0.002 0.000 0.760 123 L CB -0.707 41.352 42.059 0.000 0.000 0.910 123 L HN 0.313 nan 8.230 nan 0.000 0.437 124 D N -0.444 119.960 120.400 0.006 0.000 2.097 124 D HA -0.211 4.435 4.640 0.010 0.000 0.195 124 D C 2.214 178.520 176.300 0.010 0.000 0.989 124 D CA 1.276 55.281 54.000 0.009 0.000 0.827 124 D CB -0.469 40.337 40.800 0.011 0.000 0.966 124 D HN 0.321 nan 8.370 nan 0.000 0.456 125 C N 1.170 120.477 119.300 0.011 0.000 2.398 125 C HA -0.151 4.315 4.460 0.010 0.000 0.276 125 C C 2.897 177.893 174.990 0.011 0.000 1.222 125 C CA 1.607 60.632 59.018 0.012 0.000 1.746 125 C CB -1.136 26.612 27.740 0.013 0.000 2.039 125 C HN 0.365 nan 8.230 nan 0.000 0.470 126 A N 0.426 123.252 122.820 0.009 0.000 1.978 126 A HA -0.086 4.240 4.320 0.010 0.000 0.220 126 A C 1.428 179.018 177.584 0.009 0.000 1.170 126 A CA 1.274 53.316 52.037 0.009 0.000 0.636 126 A CB -0.480 18.524 19.000 0.006 0.000 0.810 126 A HN 0.813 nan 8.150 nan 0.000 0.448 127 K N 0.000 120.405 120.400 0.008 0.000 2.780 127 K HA 0.000 4.326 4.320 0.010 0.000 0.191 127 K CA 0.000 56.292 56.287 0.008 0.000 0.838 127 K CB 0.000 32.505 32.500 0.008 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543