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 2qeu_1_C DATA FIRST_RESID 7 DATA SEQUENCE ATSQDILKQH AAHYESDXGG LPEALVQLAE YAPETFDAYS RXRTTXLKSE DATA SEQUENCE ADGAKLPLKY KHLILVVLDA IRDEPIGIVN HTRAAXNAGL SVDELIEGIL DATA SEQUENCE LGIIVYGXPA WGKTGRKAVT FAVEFEKELA GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.587 177.584 0.005 0.000 1.274 7 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 7 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 8 T N 0.938 115.499 114.554 0.012 0.000 2.788 8 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 8 T C 2.004 176.729 174.700 0.041 0.000 1.044 8 T CA 2.372 64.490 62.100 0.029 0.000 1.139 8 T CB -0.336 68.553 68.868 0.035 0.000 0.867 8 T HN 0.457 nan 8.240 nan 0.000 0.454 9 S N 0.934 116.644 115.700 0.016 0.000 2.374 9 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 9 S C 2.162 176.769 174.600 0.012 0.000 1.037 9 S CA 1.010 59.211 58.200 0.002 0.000 1.024 9 S CB -0.277 62.877 63.200 -0.076 0.000 0.861 9 S HN 0.458 nan 8.310 nan 0.000 0.456 10 Q N 0.968 120.768 119.800 -0.001 0.000 2.123 10 Q HA -0.050 4.289 4.340 -0.000 0.000 0.199 10 Q C 1.657 177.677 176.000 0.034 0.000 0.966 10 Q CA 0.994 56.799 55.803 0.003 0.000 0.845 10 Q CB -0.583 28.149 28.738 -0.010 0.000 0.907 10 Q HN 0.517 nan 8.270 nan 0.000 0.439 11 D N 0.332 120.756 120.400 0.039 0.000 2.117 11 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 11 D C 2.046 178.389 176.300 0.071 0.000 0.987 11 D CA 0.796 54.821 54.000 0.042 0.000 0.829 11 D CB -0.085 40.736 40.800 0.034 0.000 0.961 11 D HN 0.255 nan 8.370 nan 0.000 0.460 12 I N 0.558 121.203 120.570 0.125 0.000 2.252 12 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 12 I C 2.442 178.781 176.117 0.369 0.000 1.102 12 I CA 0.472 61.913 61.300 0.235 0.000 1.385 12 I CB -0.106 38.091 38.000 0.327 0.000 1.064 12 I HN -0.059 nan 8.210 nan 0.000 0.414 13 L N 0.749 122.157 121.223 0.309 0.000 2.042 13 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 13 L C 2.648 179.654 176.870 0.226 0.000 1.076 13 L CA 1.632 56.653 54.840 0.301 0.000 0.749 13 L CB -0.567 41.541 42.059 0.083 0.000 0.893 13 L HN 0.226 nan 8.230 nan 0.000 0.432 14 K N -0.137 120.336 120.400 0.123 0.000 2.057 14 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 14 K C 2.126 178.752 176.600 0.044 0.000 1.049 14 K CA 1.488 57.819 56.287 0.074 0.000 0.931 14 K CB -0.034 32.488 32.500 0.038 0.000 0.714 14 K HN 0.352 nan 8.250 nan 0.000 0.440 15 Q N -0.653 119.134 119.800 -0.023 0.000 2.096 15 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 15 Q C 1.618 177.462 176.000 -0.261 0.000 0.982 15 Q CA 1.371 57.054 55.803 -0.201 0.000 0.850 15 Q CB -0.071 28.448 28.738 -0.366 0.000 0.901 15 Q HN 0.524 nan 8.270 nan 0.000 0.422 16 H N -1.201 117.977 119.070 0.179 0.000 2.551 16 H HA 0.272 4.828 4.556 -0.000 0.000 0.271 16 H C 1.654 177.180 175.328 0.331 0.000 0.984 16 H CA 0.575 56.755 56.048 0.220 0.000 1.164 16 H CB 0.279 30.193 29.762 0.254 0.000 1.437 16 H HN 0.261 nan 8.280 nan 0.000 0.550 17 A N 1.321 124.332 122.820 0.318 0.000 1.908 17 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 17 A C 2.653 180.362 177.584 0.208 0.000 1.181 17 A CA 1.587 53.789 52.037 0.276 0.000 0.627 17 A CB -0.599 18.498 19.000 0.162 0.000 0.818 17 A HN 0.401 nan 8.150 nan 0.000 0.445 18 A N -0.732 122.175 122.820 0.144 0.000 1.902 18 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 18 A C 2.022 179.658 177.584 0.087 0.000 1.181 18 A CA 2.223 54.316 52.037 0.094 0.000 0.623 18 A CB -0.941 18.098 19.000 0.066 0.000 0.818 18 A HN 0.800 nan 8.150 nan 0.000 0.443 19 H N -1.734 117.346 119.070 0.016 0.000 2.290 19 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 19 H C 1.768 177.038 175.328 -0.097 0.000 1.087 19 H CA 2.473 58.464 56.048 -0.094 0.000 1.291 19 H CB -0.474 29.150 29.762 -0.230 0.000 1.369 19 H HN 0.518 nan 8.280 nan 0.000 0.492 20 Y N 0.540 120.772 120.300 -0.114 0.000 2.220 20 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 20 Y C 2.849 178.678 175.900 -0.119 0.000 1.129 20 Y CA 1.417 59.421 58.100 -0.160 0.000 1.161 20 Y CB -0.237 38.255 38.460 0.053 0.000 0.997 20 Y HN 0.346 nan 8.280 nan 0.000 0.522 21 E N 0.400 120.657 120.200 0.096 0.000 2.085 21 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 21 E C 2.231 178.825 176.600 -0.010 0.000 0.994 21 E CA 1.801 58.228 56.400 0.044 0.000 0.801 21 E CB -0.130 29.602 29.700 0.052 0.000 0.743 21 E HN 0.504 nan 8.360 nan 0.000 0.453 22 S N -0.338 115.339 115.700 -0.037 0.000 2.446 22 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 22 S C 0.952 175.509 174.600 -0.071 0.000 1.016 22 S CA 0.549 58.726 58.200 -0.038 0.000 0.943 22 S CB 0.037 63.228 63.200 -0.016 0.000 0.786 22 S HN 0.176 nan 8.310 nan 0.000 0.508 26 G N -0.619 108.183 108.800 0.003 0.000 2.328 26 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 26 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 26 G C -2.242 172.656 174.900 -0.003 0.000 1.413 26 G CA -0.682 44.417 45.100 -0.002 0.000 0.817 26 G HN 0.852 nan 8.290 nan 0.000 0.546 27 L N 1.584 122.767 121.223 -0.067 0.000 2.276 27 L HA 0.655 4.995 4.340 -0.000 0.000 0.286 27 L C -2.012 174.769 176.870 -0.147 0.000 1.024 27 L CA -1.946 52.783 54.840 -0.185 0.000 0.826 27 L CB 0.911 42.823 42.059 -0.245 0.000 1.211 27 L HN 0.303 nan 8.230 nan 0.000 0.422 28 P HA 0.026 nan 4.420 nan 0.000 0.266 28 P C 0.562 177.803 177.300 -0.099 0.000 1.195 28 P CA 0.028 63.073 63.100 -0.091 0.000 0.768 28 P CB 0.600 32.269 31.700 -0.053 0.000 0.838 29 E N 2.457 122.607 120.200 -0.084 0.000 2.114 29 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 29 E C 1.744 178.298 176.600 -0.076 0.000 1.008 29 E CA 1.627 57.979 56.400 -0.080 0.000 0.810 29 E CB -0.316 29.347 29.700 -0.061 0.000 0.739 29 E HN 0.528 nan 8.360 nan 0.000 0.456 30 A N 0.743 123.528 122.820 -0.058 0.000 1.940 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 30 A C 2.170 179.717 177.584 -0.061 0.000 1.176 30 A CA 1.419 53.428 52.037 -0.046 0.000 0.631 30 A CB -0.540 18.439 19.000 -0.034 0.000 0.814 30 A HN 0.334 nan 8.150 nan 0.000 0.446 31 L N -0.934 120.244 121.223 -0.074 0.000 2.270 31 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 31 L C 2.390 179.091 176.870 -0.282 0.000 1.104 31 L CA 0.344 55.137 54.840 -0.078 0.000 0.804 31 L CB -0.369 41.698 42.059 0.013 0.000 0.937 31 L HN 0.210 nan 8.230 nan 0.000 0.450 32 V N -0.235 119.525 119.914 -0.257 0.000 2.332 32 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 32 V C 2.555 178.480 176.094 -0.283 0.000 1.055 32 V CA 1.622 63.741 62.300 -0.302 0.000 1.038 32 V CB -0.470 31.233 31.823 -0.199 0.000 0.651 32 V HN 0.494 nan 8.190 nan 0.000 0.450 33 Q N -0.964 118.736 119.800 -0.166 0.000 2.172 33 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 33 Q C 2.234 178.208 176.000 -0.044 0.000 0.964 33 Q CA 1.147 56.903 55.803 -0.079 0.000 0.855 33 Q CB -0.382 28.383 28.738 0.045 0.000 0.918 33 Q HN 0.546 nan 8.270 nan 0.000 0.444 34 L N 0.916 122.093 121.223 -0.077 0.000 2.046 34 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 34 L C 2.208 179.010 176.870 -0.113 0.000 1.077 34 L CA 1.985 56.811 54.840 -0.024 0.000 0.747 34 L CB -0.739 41.336 42.059 0.027 0.000 0.896 34 L HN 0.126 nan 8.230 nan 0.000 0.432 35 A N -0.938 121.614 122.820 -0.448 0.000 1.940 35 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 35 A C 2.311 179.716 177.584 -0.298 0.000 1.176 35 A CA 1.918 53.593 52.037 -0.603 0.000 0.631 35 A CB -0.712 17.559 19.000 -1.214 0.000 0.814 35 A HN 0.631 nan 8.150 nan 0.000 0.446 36 E N -1.591 118.403 120.200 -0.345 0.000 2.028 36 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 36 E C 1.615 177.972 176.600 -0.406 0.000 0.988 36 E CA 1.494 57.635 56.400 -0.431 0.000 0.799 36 E CB -0.221 29.070 29.700 -0.681 0.000 0.755 36 E HN 0.713 nan 8.360 nan 0.000 0.447 37 Y N -0.917 119.347 120.300 -0.060 0.000 2.503 37 Y HA 0.350 4.900 4.550 0.000 0.000 0.278 37 Y C 0.685 176.580 175.900 -0.009 0.000 1.111 37 Y CA 0.569 58.650 58.100 -0.032 0.000 1.270 37 Y CB 0.888 39.328 38.460 -0.035 0.000 1.063 37 Y HN 0.065 nan 8.280 nan 0.000 0.548 38 A N 0.155 123.049 122.820 0.124 0.000 3.410 38 A HA 0.362 4.682 4.320 -0.000 0.000 0.276 38 A C -2.020 175.644 177.584 0.132 0.000 0.995 38 A CA -0.908 51.198 52.037 0.115 0.000 0.934 38 A CB 0.099 19.166 19.000 0.111 0.000 1.191 38 A HN -0.053 nan 8.150 nan 0.000 0.511 39 P HA -0.208 nan 4.420 nan 0.000 0.216 39 P C 1.047 178.477 177.300 0.216 0.000 1.150 39 P CA 1.411 64.613 63.100 0.169 0.000 0.837 39 P CB 0.354 32.117 31.700 0.105 0.000 0.786 40 E N -0.638 119.649 120.200 0.146 0.000 2.106 40 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 40 E C 2.091 178.766 176.600 0.125 0.000 0.984 40 E CA 1.364 57.838 56.400 0.124 0.000 0.806 40 E CB -0.672 29.080 29.700 0.086 0.000 0.750 40 E HN 0.231 nan 8.360 nan 0.000 0.458 41 T N 1.105 115.738 114.554 0.131 0.000 2.708 41 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 41 T C 1.493 176.299 174.700 0.178 0.000 1.037 41 T CA 1.146 63.323 62.100 0.129 0.000 1.146 41 T CB -0.402 68.527 68.868 0.102 0.000 0.865 41 T HN 0.169 nan 8.240 nan 0.000 0.435 42 F N 2.413 122.410 119.950 0.077 0.000 2.126 42 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 42 F C 2.076 177.934 175.800 0.096 0.000 1.096 42 F CA 1.661 59.722 58.000 0.100 0.000 1.255 42 F CB -0.541 38.502 39.000 0.072 0.000 0.997 42 F HN 0.082 nan 8.300 nan 0.000 0.479 43 D N 0.249 120.667 120.400 0.030 0.000 2.087 43 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 43 D C 2.279 178.502 176.300 -0.128 0.000 0.993 43 D CA 1.863 55.853 54.000 -0.017 0.000 0.828 43 D CB -0.601 40.302 40.800 0.171 0.000 0.968 43 D HN 0.324 nan 8.370 nan 0.000 0.448 44 A N -0.816 121.991 122.820 -0.021 0.000 1.902 44 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 44 A C 2.338 179.875 177.584 -0.077 0.000 1.181 44 A CA 1.630 53.650 52.037 -0.028 0.000 0.623 44 A CB -1.336 17.677 19.000 0.023 0.000 0.818 44 A HN 0.504 nan 8.150 nan 0.000 0.443 45 Y N 1.405 121.610 120.300 -0.158 0.000 2.165 45 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 45 Y C 2.683 178.424 175.900 -0.265 0.000 1.155 45 Y CA 1.866 59.874 58.100 -0.153 0.000 1.164 45 Y CB -0.397 38.018 38.460 -0.075 0.000 0.978 45 Y HN 0.299 nan 8.280 nan 0.000 0.513 46 S N 0.355 115.760 115.700 -0.490 0.000 2.382 46 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 46 S C 1.130 175.307 174.600 -0.705 0.000 1.027 46 S CA 0.615 58.346 58.200 -0.781 0.000 0.991 46 S CB -0.301 62.052 63.200 -1.411 0.000 0.823 46 S HN 0.332 nan 8.310 nan 0.000 0.469 50 T N 0.887 115.004 114.554 -0.729 0.000 2.720 50 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 50 T C 1.141 175.650 174.700 -0.318 0.000 1.037 50 T CA 2.015 63.674 62.100 -0.735 0.000 1.144 50 T CB -0.299 68.201 68.868 -0.612 0.000 0.864 50 T HN 0.296 nan 8.240 nan 0.000 0.444 54 K N 1.956 122.347 120.400 -0.015 0.000 2.527 54 K HA 0.178 4.498 4.320 -0.000 0.000 0.278 54 K C 0.723 177.333 176.600 0.016 0.000 0.981 54 K CA 0.384 56.672 56.287 0.001 0.000 1.009 54 K CB 0.729 33.217 32.500 -0.021 0.000 0.895 54 K HN 0.273 nan 8.250 nan 0.000 0.493 55 S N 2.510 118.226 115.700 0.028 0.000 2.632 55 S HA 0.068 4.538 4.470 -0.000 0.000 0.267 55 S C 0.815 175.426 174.600 0.019 0.000 1.276 55 S CA -0.488 57.730 58.200 0.029 0.000 0.998 55 S CB 1.349 64.568 63.200 0.032 0.000 0.953 55 S HN 0.744 nan 8.310 nan 0.000 0.547 56 E N 1.109 121.321 120.200 0.020 0.000 2.085 56 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 56 E C 2.303 178.911 176.600 0.014 0.000 0.994 56 E CA 1.335 57.745 56.400 0.018 0.000 0.801 56 E CB -0.530 29.183 29.700 0.021 0.000 0.743 56 E HN 0.819 nan 8.360 nan 0.000 0.453 57 A N 1.537 124.366 122.820 0.014 0.000 1.978 57 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 57 A C 1.364 178.953 177.584 0.009 0.000 1.170 57 A CA 1.620 53.664 52.037 0.011 0.000 0.636 57 A CB -0.174 18.833 19.000 0.012 0.000 0.810 57 A HN 0.085 nan 8.150 nan 0.000 0.448 58 D N -1.645 118.761 120.400 0.010 0.000 2.325 58 D HA 0.323 4.963 4.640 -0.000 0.000 0.225 58 D C 1.252 177.552 176.300 0.001 0.000 1.096 58 D CA 1.033 55.036 54.000 0.005 0.000 0.844 58 D CB 0.233 41.036 40.800 0.005 0.000 0.925 58 D HN 0.595 nan 8.370 nan 0.000 0.513 59 G N 0.141 108.944 108.800 0.004 0.000 2.184 59 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.206 59 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.206 59 G C 0.608 175.509 174.900 0.003 0.000 0.995 59 G CA -0.063 45.038 45.100 0.002 0.000 0.651 59 G HN 0.564 nan 8.290 nan 0.000 0.511 60 A N 0.141 122.963 122.820 0.004 0.000 2.466 60 A HA 0.619 4.939 4.320 -0.000 0.000 0.238 60 A C 1.423 179.016 177.584 0.014 0.000 1.074 60 A CA 1.051 53.092 52.037 0.006 0.000 0.774 60 A CB 0.449 19.453 19.000 0.007 0.000 1.015 60 A HN 0.152 nan 8.150 nan 0.000 0.498 61 K N 0.459 120.868 120.400 0.016 0.000 2.276 61 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 61 K C 0.170 176.795 176.600 0.041 0.000 1.052 61 K CA 0.253 56.555 56.287 0.024 0.000 0.984 61 K CB -0.456 32.054 32.500 0.017 0.000 0.836 61 K HN 0.527 nan 8.250 nan 0.000 0.490 62 L N 3.756 125.005 121.223 0.044 0.000 2.281 62 L HA 0.277 4.617 4.340 -0.000 0.000 0.285 62 L C -2.601 174.323 176.870 0.089 0.000 1.074 62 L CA -2.192 52.694 54.840 0.077 0.000 0.817 62 L CB 0.697 42.793 42.059 0.061 0.000 1.168 62 L HN -0.131 nan 8.230 nan 0.000 0.434 63 P HA -0.066 nan 4.420 nan 0.000 0.265 63 P C 0.565 177.884 177.300 0.031 0.000 1.187 63 P CA -0.119 63.023 63.100 0.068 0.000 0.766 63 P CB 0.551 32.284 31.700 0.055 0.000 0.820 64 L N 5.071 126.301 121.223 0.012 0.000 2.079 64 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 64 L C 2.148 179.062 176.870 0.074 0.000 1.081 64 L CA 1.915 56.788 54.840 0.055 0.000 0.752 64 L CB -1.017 41.096 42.059 0.089 0.000 0.896 64 L HN 0.369 nan 8.230 nan 0.000 0.433 65 K N -2.146 118.215 120.400 -0.064 0.000 2.103 65 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 65 K C 1.894 178.439 176.600 -0.092 0.000 1.048 65 K CA 1.973 58.187 56.287 -0.122 0.000 0.930 65 K CB -0.814 31.487 32.500 -0.333 0.000 0.716 65 K HN 0.294 nan 8.250 nan 0.000 0.444 66 Y N 1.875 122.226 120.300 0.084 0.000 2.365 66 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 66 Y C 2.133 178.051 175.900 0.029 0.000 1.119 66 Y CA 0.262 58.397 58.100 0.057 0.000 1.203 66 Y CB -0.175 38.309 38.460 0.039 0.000 1.026 66 Y HN -0.003 nan 8.280 nan 0.000 0.549 67 K N -0.488 119.979 120.400 0.113 0.000 2.044 67 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 67 K C 1.793 178.340 176.600 -0.088 0.000 1.049 67 K CA 1.785 58.056 56.287 -0.026 0.000 0.927 67 K CB -0.410 32.022 32.500 -0.112 0.000 0.713 67 K HN 0.423 nan 8.250 nan 0.000 0.443 68 H N 0.394 119.509 119.070 0.075 0.000 2.423 68 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 68 H C 2.158 177.532 175.328 0.076 0.000 1.075 68 H CA 0.991 57.099 56.048 0.100 0.000 1.342 68 H CB -0.092 29.763 29.762 0.155 0.000 1.395 68 H HN 0.071 nan 8.280 nan 0.000 0.530 69 L N 1.063 122.406 121.223 0.200 0.000 2.046 69 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 69 L C 2.247 179.179 176.870 0.102 0.000 1.077 69 L CA 1.231 56.175 54.840 0.173 0.000 0.747 69 L CB -0.740 41.463 42.059 0.240 0.000 0.896 69 L HN 0.103 nan 8.230 nan 0.000 0.432 70 I N -1.075 119.537 120.570 0.069 0.000 2.208 70 I HA -0.340 3.829 4.170 -0.000 0.000 0.245 70 I C 2.347 178.440 176.117 -0.041 0.000 1.097 70 I CA 1.432 62.742 61.300 0.016 0.000 1.363 70 I CB -0.308 37.694 38.000 0.002 0.000 1.051 70 I HN 0.259 nan 8.210 nan 0.000 0.413 71 L N -0.360 120.794 121.223 -0.115 0.000 2.141 71 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 71 L C 2.539 179.309 176.870 -0.166 0.000 1.094 71 L CA 0.676 55.361 54.840 -0.259 0.000 0.763 71 L CB -0.454 41.216 42.059 -0.648 0.000 0.908 71 L HN 0.069 nan 8.230 nan 0.000 0.437 72 V N -0.525 119.374 119.914 -0.025 0.000 2.252 72 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 72 V C 2.414 178.520 176.094 0.019 0.000 1.056 72 V CA 1.883 64.212 62.300 0.047 0.000 1.022 72 V CB -0.376 31.508 31.823 0.103 0.000 0.641 72 V HN 0.208 nan 8.190 nan 0.000 0.445 73 V N -0.403 119.525 119.914 0.023 0.000 2.343 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 73 V C 2.294 178.374 176.094 -0.024 0.000 1.051 73 V CA 1.951 64.265 62.300 0.022 0.000 1.036 73 V CB -0.575 31.274 31.823 0.045 0.000 0.654 73 V HN 0.440 nan 8.190 nan 0.000 0.451 74 L N -0.189 121.007 121.223 -0.045 0.000 2.046 74 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 74 L C 2.317 179.139 176.870 -0.080 0.000 1.077 74 L CA 1.561 56.356 54.840 -0.076 0.000 0.747 74 L CB -0.704 41.310 42.059 -0.074 0.000 0.896 74 L HN 0.328 nan 8.230 nan 0.000 0.432 75 D N -0.053 120.314 120.400 -0.055 0.000 2.219 75 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 75 D C 2.189 178.463 176.300 -0.043 0.000 0.970 75 D CA 1.227 55.208 54.000 -0.033 0.000 0.851 75 D CB 0.048 40.855 40.800 0.012 0.000 0.943 75 D HN 0.304 nan 8.370 nan 0.000 0.488 76 A N 1.150 123.945 122.820 -0.041 0.000 1.877 76 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 76 A C 2.263 179.803 177.584 -0.073 0.000 1.186 76 A CA 1.370 53.382 52.037 -0.042 0.000 0.620 76 A CB -0.786 18.211 19.000 -0.006 0.000 0.822 76 A HN 0.412 nan 8.150 nan 0.000 0.443 77 I N -3.968 116.522 120.570 -0.134 0.000 2.928 77 I HA 0.104 4.274 4.170 -0.000 0.000 0.266 77 I C 2.009 177.993 176.117 -0.220 0.000 1.234 77 I CA 1.559 62.703 61.300 -0.261 0.000 1.483 77 I CB -0.099 37.540 38.000 -0.601 0.000 1.097 77 I HN 0.094 nan 8.210 nan 0.000 0.455 78 R N 1.591 122.004 120.500 -0.145 0.000 2.300 78 R HA 0.017 4.357 4.340 -0.000 0.000 0.199 78 R C -0.174 176.090 176.300 -0.060 0.000 0.920 78 R CA 0.172 56.215 56.100 -0.095 0.000 1.046 78 R CB -0.542 29.715 30.300 -0.072 0.000 0.984 78 R HN 0.349 nan 8.270 nan 0.000 0.493 79 D N 1.347 121.712 120.400 -0.058 0.000 2.737 79 D HA -0.185 4.455 4.640 -0.000 0.000 0.238 79 D C -1.128 175.151 176.300 -0.035 0.000 1.157 79 D CA 0.943 54.918 54.000 -0.042 0.000 0.694 79 D CB -0.942 39.838 40.800 -0.033 0.000 1.021 79 D HN 0.510 nan 8.370 nan 0.000 0.420 80 E N 0.293 120.473 120.200 -0.032 0.000 2.376 80 E HA 0.143 4.493 4.350 -0.000 0.000 0.236 80 E C -1.500 175.083 176.600 -0.030 0.000 0.962 80 E CA -1.582 54.804 56.400 -0.023 0.000 0.768 80 E CB 1.344 31.042 29.700 -0.004 0.000 1.236 80 E HN 0.106 nan 8.360 nan 0.000 0.431 81 P HA -0.095 nan 4.420 nan 0.000 0.222 81 P C 1.249 178.499 177.300 -0.083 0.000 1.153 81 P CA 0.623 63.685 63.100 -0.062 0.000 0.798 81 P CB 0.442 32.106 31.700 -0.060 0.000 0.796 82 I N 0.425 120.951 120.570 -0.073 0.000 2.233 82 I HA -0.062 4.107 4.170 -0.000 0.000 0.243 82 I C 2.700 178.755 176.117 -0.103 0.000 1.093 82 I CA 1.708 62.948 61.300 -0.100 0.000 1.380 82 I CB -2.155 35.798 38.000 -0.079 0.000 1.067 82 I HN 0.004 nan 8.210 nan 0.000 0.413 83 G N 1.178 109.956 108.800 -0.035 0.000 2.440 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 83 G C 1.874 176.814 174.900 0.066 0.000 1.154 83 G CA 0.625 45.751 45.100 0.044 0.000 0.767 83 G HN 0.354 nan 8.290 nan 0.000 0.552 84 I N 0.308 120.885 120.570 0.011 0.000 2.286 84 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 84 I C 2.701 178.769 176.117 -0.082 0.000 1.115 84 I CA 0.785 62.090 61.300 0.008 0.000 1.392 84 I CB 0.058 38.044 38.000 -0.024 0.000 1.065 84 I HN 0.087 nan 8.210 nan 0.000 0.418 85 V N 1.277 121.054 119.914 -0.228 0.000 2.358 85 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 85 V C 2.121 177.887 176.094 -0.546 0.000 1.047 85 V CA 1.876 63.855 62.300 -0.537 0.000 1.035 85 V CB -0.976 30.433 31.823 -0.692 0.000 0.658 85 V HN 0.464 nan 8.190 nan 0.000 0.452 86 N N -0.415 118.060 118.700 -0.376 0.000 2.120 86 N HA -0.162 4.577 4.740 -0.000 0.000 0.188 86 N C 1.798 177.092 175.510 -0.359 0.000 1.024 86 N CA 1.445 54.270 53.050 -0.376 0.000 0.852 86 N CB -0.467 37.817 38.487 -0.339 0.000 1.003 86 N HN 0.552 nan 8.380 nan 0.000 0.424 87 H N -0.006 119.005 119.070 -0.098 0.000 2.428 87 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 87 H C 1.602 176.916 175.328 -0.022 0.000 1.062 87 H CA 1.135 57.184 56.048 0.000 0.000 1.350 87 H CB -0.141 29.695 29.762 0.125 0.000 1.403 87 H HN 0.209 nan 8.280 nan 0.000 0.533 88 T N 0.691 115.278 114.554 0.054 0.000 2.737 88 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 88 T C 2.134 176.905 174.700 0.118 0.000 1.038 88 T CA 0.991 63.157 62.100 0.110 0.000 1.144 88 T CB 0.094 69.053 68.868 0.152 0.000 0.866 88 T HN 0.324 nan 8.240 nan 0.000 0.434 89 R N 0.855 121.337 120.500 -0.030 0.000 2.083 89 R HA -0.090 4.249 4.340 -0.000 0.000 0.237 89 R C 2.609 178.872 176.300 -0.062 0.000 1.137 89 R CA 1.567 57.592 56.100 -0.125 0.000 0.951 89 R CB -0.483 29.587 30.300 -0.383 0.000 0.851 89 R HN 0.376 nan 8.270 nan 0.000 0.434 90 A N 1.072 123.771 122.820 -0.203 0.000 1.902 90 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 90 A C 1.397 178.856 177.584 -0.207 0.000 1.181 90 A CA 1.265 53.090 52.037 -0.354 0.000 0.623 90 A CB -0.757 17.696 19.000 -0.911 0.000 0.818 90 A HN 0.563 nan 8.150 nan 0.000 0.443 94 A N 0.399 123.235 122.820 0.027 0.000 2.307 94 A HA 0.623 4.943 4.320 -0.000 0.000 0.218 94 A C 1.415 178.983 177.584 -0.027 0.000 1.228 94 A CA 1.246 53.286 52.037 0.004 0.000 0.857 94 A CB -0.142 18.871 19.000 0.022 0.000 0.897 94 A HN 0.485 nan 8.150 nan 0.000 0.495 95 G N -1.549 107.241 108.800 -0.017 0.000 2.211 95 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.201 95 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.201 95 G C 0.033 174.910 174.900 -0.037 0.000 0.997 95 G CA -0.040 45.040 45.100 -0.034 0.000 0.652 95 G HN 0.612 nan 8.290 nan 0.000 0.500 96 L N 3.119 124.324 121.223 -0.029 0.000 2.499 96 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 96 L C 1.220 178.120 176.870 0.049 0.000 1.195 96 L CA 0.640 55.481 54.840 0.003 0.000 0.882 96 L CB 0.855 42.942 42.059 0.046 0.000 1.133 96 L HN 0.633 nan 8.230 nan 0.000 0.483 97 S N 3.129 118.867 115.700 0.064 0.000 2.617 97 S HA 0.265 4.735 4.470 -0.000 0.000 0.269 97 S C 1.229 175.881 174.600 0.087 0.000 1.292 97 S CA -0.475 57.764 58.200 0.064 0.000 1.010 97 S CB 1.341 64.576 63.200 0.059 0.000 0.944 97 S HN 0.462 nan 8.310 nan 0.000 0.536 98 V N 1.391 121.349 119.914 0.074 0.000 2.407 98 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 98 V C 2.207 178.361 176.094 0.099 0.000 1.055 98 V CA 2.175 64.529 62.300 0.090 0.000 1.049 98 V CB -1.040 30.824 31.823 0.067 0.000 0.662 98 V HN 0.847 nan 8.190 nan 0.000 0.455 99 D N 0.080 120.529 120.400 0.083 0.000 2.104 99 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 99 D C 2.239 178.600 176.300 0.100 0.000 0.994 99 D CA 1.496 55.547 54.000 0.084 0.000 0.830 99 D CB -0.199 40.639 40.800 0.064 0.000 0.959 99 D HN 0.575 nan 8.370 nan 0.000 0.452 100 E N 0.054 120.322 120.200 0.114 0.000 2.077 100 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 100 E C 2.168 178.860 176.600 0.153 0.000 0.989 100 E CA 0.333 56.818 56.400 0.143 0.000 0.800 100 E CB -0.128 29.689 29.700 0.195 0.000 0.746 100 E HN 0.119 nan 8.360 nan 0.000 0.452 101 L N 1.168 122.482 121.223 0.153 0.000 2.012 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 101 L C 2.122 179.094 176.870 0.171 0.000 1.073 101 L CA 1.631 56.568 54.840 0.161 0.000 0.748 101 L CB -0.239 41.915 42.059 0.158 0.000 0.891 101 L HN 0.101 nan 8.230 nan 0.000 0.431 102 I N -0.601 120.074 120.570 0.175 0.000 2.179 102 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 102 I C 2.424 178.644 176.117 0.172 0.000 1.088 102 I CA 1.500 62.931 61.300 0.219 0.000 1.357 102 I CB -0.454 37.666 38.000 0.201 0.000 1.051 102 I HN 0.347 nan 8.210 nan 0.000 0.409 103 E N 0.733 121.004 120.200 0.119 0.000 2.085 103 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 103 E C 2.296 178.949 176.600 0.089 0.000 0.994 103 E CA 1.313 57.763 56.400 0.082 0.000 0.801 103 E CB -0.348 29.390 29.700 0.063 0.000 0.743 103 E HN 0.631 nan 8.360 nan 0.000 0.453 104 G N 1.231 110.097 108.800 0.110 0.000 2.404 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 104 G C 1.608 176.583 174.900 0.124 0.000 1.174 104 G CA 0.408 45.570 45.100 0.104 0.000 0.780 104 G HN 0.105 nan 8.290 nan 0.000 0.537 105 I N 0.569 121.239 120.570 0.167 0.000 2.208 105 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 105 I C 2.665 178.924 176.117 0.238 0.000 1.097 105 I CA 0.647 62.072 61.300 0.208 0.000 1.363 105 I CB -0.206 37.949 38.000 0.257 0.000 1.051 105 I HN 0.119 nan 8.210 nan 0.000 0.413 106 L N 0.191 121.538 121.223 0.207 0.000 2.127 106 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 106 L C 2.471 179.391 176.870 0.083 0.000 1.089 106 L CA 1.270 56.174 54.840 0.107 0.000 0.757 106 L CB -0.541 41.515 42.059 -0.005 0.000 0.899 106 L HN 0.304 nan 8.230 nan 0.000 0.434 107 L N -0.551 120.723 121.223 0.084 0.000 2.191 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 107 L C 2.649 179.578 176.870 0.097 0.000 1.103 107 L CA 1.054 55.936 54.840 0.070 0.000 0.769 107 L CB -1.193 40.902 42.059 0.060 0.000 0.908 107 L HN 0.345 nan 8.230 nan 0.000 0.438 108 G N 0.676 109.554 108.800 0.130 0.000 2.475 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 108 G C 1.562 176.572 174.900 0.184 0.000 1.125 108 G CA 0.734 45.935 45.100 0.168 0.000 0.755 108 G HN 0.352 nan 8.290 nan 0.000 0.565 109 I N 0.383 121.038 120.570 0.141 0.000 2.286 109 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 109 I C 2.611 178.771 176.117 0.072 0.000 1.115 109 I CA 0.694 62.059 61.300 0.109 0.000 1.392 109 I CB -0.184 37.850 38.000 0.057 0.000 1.065 109 I HN 0.164 nan 8.210 nan 0.000 0.418 110 I N 0.057 120.660 120.570 0.055 0.000 2.163 110 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 110 I C 2.284 178.402 176.117 0.003 0.000 1.085 110 I CA 1.383 62.697 61.300 0.022 0.000 1.347 110 I CB -0.212 37.800 38.000 0.019 0.000 1.044 110 I HN 0.049 nan 8.210 nan 0.000 0.408 111 V N -1.548 118.383 119.914 0.029 0.000 2.992 111 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 111 V C 1.103 177.032 176.094 -0.274 0.000 1.090 111 V CA 1.205 63.458 62.300 -0.079 0.000 1.101 111 V CB -0.337 31.489 31.823 0.006 0.000 0.743 111 V HN 0.356 nan 8.190 nan 0.000 0.468 112 Y N -0.079 120.239 120.300 0.030 0.000 2.672 112 Y HA 0.560 5.110 4.550 -0.000 0.000 0.252 112 Y C 1.229 177.154 175.900 0.041 0.000 1.132 112 Y CA 0.200 58.320 58.100 0.034 0.000 1.228 112 Y CB 0.875 39.358 38.460 0.038 0.000 1.310 112 Y HN 0.289 nan 8.280 nan 0.000 0.549 116 A N -0.343 122.577 122.820 0.166 0.000 2.019 116 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 116 A C 1.842 179.549 177.584 0.205 0.000 1.164 116 A CA 1.636 53.766 52.037 0.155 0.000 0.644 116 A CB -0.746 18.368 19.000 0.190 0.000 0.805 116 A HN 0.576 nan 8.150 nan 0.000 0.449 117 W N 0.004 121.328 121.300 0.040 0.000 2.580 117 W HA 0.073 4.733 4.660 -0.000 0.000 0.287 117 W C 1.870 178.407 176.519 0.031 0.000 1.175 117 W CA 1.022 58.388 57.345 0.036 0.000 1.409 117 W CB -0.408 29.074 29.460 0.037 0.000 1.101 117 W HN 0.321 nan 8.180 nan 0.000 0.558 118 G N 1.367 110.277 108.800 0.183 0.000 2.394 118 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 118 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 118 G C 1.591 176.473 174.900 -0.031 0.000 1.165 118 G CA 0.825 45.982 45.100 0.095 0.000 0.784 118 G HN 0.189 nan 8.290 nan 0.000 0.535 119 K N -0.556 119.837 120.400 -0.012 0.000 1.991 119 K HA 0.057 4.377 4.320 -0.000 0.000 0.208 119 K C 2.451 179.007 176.600 -0.075 0.000 1.038 119 K CA 1.707 57.977 56.287 -0.029 0.000 0.943 119 K CB -0.169 32.327 32.500 -0.007 0.000 0.736 119 K HN 0.189 nan 8.250 nan 0.000 0.440 120 T N -0.943 113.561 114.554 -0.084 0.000 3.019 120 T HA 0.069 4.419 4.350 -0.000 0.000 0.247 120 T C 1.775 176.390 174.700 -0.142 0.000 0.992 120 T CA 0.358 62.399 62.100 -0.098 0.000 1.036 120 T CB 0.309 69.139 68.868 -0.064 0.000 1.063 120 T HN 0.363 nan 8.240 nan 0.000 0.476 121 G N 3.084 111.800 108.800 -0.141 0.000 2.440 121 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 121 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 121 G C 1.622 176.311 174.900 -0.352 0.000 1.154 121 G CA 1.024 46.033 45.100 -0.151 0.000 0.767 121 G HN 0.593 nan 8.290 nan 0.000 0.552 122 R N 0.540 120.625 120.500 -0.693 0.000 2.189 122 R HA 0.088 4.428 4.340 -0.000 0.000 0.223 122 R C 2.081 178.118 176.300 -0.438 0.000 1.092 122 R CA 1.272 56.773 56.100 -0.998 0.000 0.989 122 R CB -0.356 29.125 30.300 -1.364 0.000 0.876 122 R HN 0.252 nan 8.270 nan 0.000 0.457 123 K N 1.067 121.305 120.400 -0.270 0.000 2.097 123 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 123 K C 2.279 178.850 176.600 -0.048 0.000 1.049 123 K CA 1.415 57.626 56.287 -0.128 0.000 0.933 123 K CB -0.170 32.270 32.500 -0.100 0.000 0.717 123 K HN 0.290 nan 8.250 nan 0.000 0.442 124 A N 1.092 123.877 122.820 -0.058 0.000 1.933 124 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 124 A C 2.360 180.008 177.584 0.107 0.000 1.175 124 A CA 1.440 53.504 52.037 0.045 0.000 0.628 124 A CB -0.599 18.419 19.000 0.030 0.000 0.814 124 A HN 0.072 nan 8.150 nan 0.000 0.444 125 V N -0.503 119.413 119.914 0.003 0.000 2.307 125 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 125 V C 2.709 178.836 176.094 0.055 0.000 1.045 125 V CA 2.396 64.721 62.300 0.042 0.000 1.024 125 V CB -1.384 30.445 31.823 0.010 0.000 0.651 125 V HN 0.583 nan 8.190 nan 0.000 0.449 126 T N 0.442 115.010 114.554 0.024 0.000 2.665 126 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 126 T C 1.684 176.429 174.700 0.076 0.000 1.035 126 T CA 2.284 64.408 62.100 0.040 0.000 1.151 126 T CB -0.446 68.433 68.868 0.019 0.000 0.862 126 T HN 0.467 nan 8.240 nan 0.000 0.438 127 F N 2.272 122.216 119.950 -0.011 0.000 2.075 127 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 127 F C 2.475 178.314 175.800 0.065 0.000 1.113 127 F CA 1.085 59.089 58.000 0.006 0.000 1.218 127 F CB -0.860 38.119 39.000 -0.034 0.000 0.984 127 F HN 0.145 nan 8.300 nan 0.000 0.472 128 A N -0.018 122.816 122.820 0.023 0.000 1.917 128 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 128 A C 2.332 179.877 177.584 -0.065 0.000 1.182 128 A CA 2.199 54.238 52.037 0.002 0.000 0.633 128 A CB -1.484 17.599 19.000 0.139 0.000 0.819 128 A HN 0.315 nan 8.150 nan 0.000 0.448 129 V N 0.100 119.992 119.914 -0.038 0.000 2.427 129 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 129 V C 2.574 178.624 176.094 -0.075 0.000 1.051 129 V CA 2.109 64.390 62.300 -0.031 0.000 1.048 129 V CB -0.630 31.194 31.823 0.002 0.000 0.666 129 V HN 0.514 nan 8.190 nan 0.000 0.456 130 E N -0.611 119.517 120.200 -0.120 0.000 2.046 130 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 130 E C 1.989 178.501 176.600 -0.146 0.000 0.982 130 E CA 1.019 57.343 56.400 -0.126 0.000 0.800 130 E CB -0.466 29.163 29.700 -0.118 0.000 0.756 130 E HN 0.566 nan 8.360 nan 0.000 0.449 131 F N 2.353 121.998 119.950 -0.510 0.000 2.216 131 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 131 F C 2.267 177.934 175.800 -0.222 0.000 1.085 131 F CA 1.465 59.195 58.000 -0.450 0.000 1.326 131 F CB -0.087 38.475 39.000 -0.731 0.000 1.027 131 F HN 0.060 nan 8.300 nan 0.000 0.497 132 E N 0.230 120.305 120.200 -0.209 0.000 2.085 132 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 132 E C 2.137 178.610 176.600 -0.212 0.000 0.994 132 E CA 1.604 57.875 56.400 -0.215 0.000 0.801 132 E CB -0.071 29.569 29.700 -0.100 0.000 0.743 132 E HN 0.424 nan 8.360 nan 0.000 0.453 133 K N 0.301 120.607 120.400 -0.156 0.000 2.097 133 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 133 K C 2.229 178.745 176.600 -0.141 0.000 1.050 133 K CA 1.391 57.607 56.287 -0.118 0.000 0.938 133 K CB -0.099 32.355 32.500 -0.077 0.000 0.718 133 K HN 0.194 nan 8.250 nan 0.000 0.442 134 E N 1.243 121.335 120.200 -0.181 0.000 2.031 134 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 134 E C 1.967 178.406 176.600 -0.269 0.000 0.994 134 E CA 0.976 57.266 56.400 -0.184 0.000 0.800 134 E CB -0.002 29.626 29.700 -0.121 0.000 0.752 134 E HN 0.191 nan 8.360 nan 0.000 0.447 135 L N 0.387 121.330 121.223 -0.466 0.000 2.127 135 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 135 L C 2.621 179.362 176.870 -0.216 0.000 1.089 135 L CA 0.994 55.598 54.840 -0.393 0.000 0.757 135 L CB -0.443 41.312 42.059 -0.506 0.000 0.899 135 L HN 0.242 nan 8.230 nan 0.000 0.434 136 A N 0.235 122.945 122.820 -0.183 0.000 1.968 136 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 136 A C 2.303 179.833 177.584 -0.089 0.000 1.169 136 A CA 1.305 53.273 52.037 -0.116 0.000 0.638 136 A CB -0.976 17.966 19.000 -0.097 0.000 0.812 136 A HN 0.423 nan 8.150 nan 0.000 0.446 137 G N -0.804 107.941 108.800 -0.093 0.000 2.708 137 G HA2 0.210 4.170 3.960 -0.000 0.000 0.210 137 G HA3 0.210 4.170 3.960 -0.000 0.000 0.210 137 G C 0.616 175.480 174.900 -0.059 0.000 1.141 137 G CA 0.854 45.915 45.100 -0.066 0.000 0.788 137 G HN 0.609 nan 8.290 nan 0.000 0.531 138 K N 0.000 120.356 120.400 -0.073 0.000 2.780 138 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 138 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 138 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543