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 2z4l_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.294 176.300 -0.010 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 K N 2.379 122.775 120.400 -0.006 0.000 2.361 3 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 3 K C 1.491 178.076 176.600 -0.025 0.000 1.039 3 K CA 0.232 56.513 56.287 -0.011 0.000 1.001 3 K CB 0.268 32.769 32.500 0.003 0.000 0.795 3 K HN 0.385 nan 8.250 nan 0.000 0.495 4 K N 1.451 121.839 120.400 -0.019 0.000 2.044 4 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 4 K C 2.004 178.575 176.600 -0.049 0.000 1.045 4 K CA 1.020 57.290 56.287 -0.029 0.000 0.951 4 K CB 0.120 32.620 32.500 -0.002 0.000 0.738 4 K HN -0.095 nan 8.250 nan 0.000 0.443 5 S N 1.144 116.823 115.700 -0.035 0.000 2.402 5 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 5 S C 1.921 176.490 174.600 -0.051 0.000 1.030 5 S CA 1.209 59.386 58.200 -0.038 0.000 1.003 5 S CB -0.339 62.845 63.200 -0.026 0.000 0.813 5 S HN 0.508 nan 8.310 nan 0.000 0.477 6 A N 2.260 125.048 122.820 -0.053 0.000 1.835 6 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 6 A C 2.072 179.602 177.584 -0.090 0.000 1.199 6 A CA 1.731 53.732 52.037 -0.059 0.000 0.615 6 A CB -0.798 18.172 19.000 -0.049 0.000 0.838 6 A HN 0.450 nan 8.150 nan 0.000 0.444 7 R N -0.019 120.401 120.500 -0.133 0.000 2.133 7 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 7 R C 1.892 178.076 176.300 -0.194 0.000 1.151 7 R CA 1.893 57.861 56.100 -0.219 0.000 0.971 7 R CB -0.631 29.440 30.300 -0.382 0.000 0.866 7 R HN 0.628 nan 8.270 nan 0.000 0.447 8 I N 1.021 121.507 120.570 -0.141 0.000 2.045 8 I HA -0.383 3.787 4.170 -0.000 0.000 0.233 8 I C 2.647 178.715 176.117 -0.083 0.000 1.048 8 I CA 2.100 63.338 61.300 -0.104 0.000 1.313 8 I CB -0.713 37.246 38.000 -0.069 0.000 1.043 8 I HN 0.285 nan 8.210 nan 0.000 0.393 9 R N 1.742 122.204 120.500 -0.064 0.000 2.119 9 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 9 R C 2.262 178.531 176.300 -0.051 0.000 1.146 9 R CA 1.819 57.889 56.100 -0.049 0.000 0.962 9 R CB -0.847 29.429 30.300 -0.039 0.000 0.863 9 R HN 0.336 nan 8.270 nan 0.000 0.442 10 R N 0.713 121.175 120.500 -0.063 0.000 2.112 10 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 10 R C 2.552 178.819 176.300 -0.054 0.000 1.137 10 R CA 1.910 57.976 56.100 -0.057 0.000 0.944 10 R CB -0.600 29.657 30.300 -0.073 0.000 0.857 10 R HN 0.462 nan 8.270 nan 0.000 0.435 11 A N 0.302 123.077 122.820 -0.075 0.000 2.067 11 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 11 A C 2.005 179.559 177.584 -0.049 0.000 1.156 11 A CA 1.149 53.147 52.037 -0.065 0.000 0.683 11 A CB -0.486 18.459 19.000 -0.092 0.000 0.808 11 A HN 0.275 nan 8.150 nan 0.000 0.455 12 T N 0.071 114.596 114.554 -0.048 0.000 2.848 12 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 12 T C 1.977 176.661 174.700 -0.028 0.000 1.081 12 T CA 1.798 63.876 62.100 -0.036 0.000 1.125 12 T CB -0.269 68.579 68.868 -0.034 0.000 0.848 12 T HN 0.536 nan 8.240 nan 0.000 0.503 13 R N 2.010 122.494 120.500 -0.026 0.000 2.089 13 R HA 0.179 4.519 4.340 -0.000 0.000 0.222 13 R C 2.572 178.862 176.300 -0.015 0.000 1.151 13 R CA 1.962 58.051 56.100 -0.018 0.000 0.908 13 R CB -1.386 28.905 30.300 -0.015 0.000 0.813 13 R HN 0.232 nan 8.270 nan 0.000 0.440 14 A N 1.246 124.058 122.820 -0.015 0.000 1.917 14 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 14 A C 2.142 179.716 177.584 -0.016 0.000 1.182 14 A CA 1.778 53.809 52.037 -0.011 0.000 0.633 14 A CB -0.629 18.367 19.000 -0.007 0.000 0.819 14 A HN 0.434 nan 8.150 nan 0.000 0.448 15 R N -1.552 118.932 120.500 -0.025 0.000 2.355 15 R HA -0.106 4.234 4.340 -0.000 0.000 0.219 15 R C 1.991 178.279 176.300 -0.020 0.000 1.107 15 R CA 1.254 57.337 56.100 -0.028 0.000 1.021 15 R CB -0.144 30.135 30.300 -0.034 0.000 0.852 15 R HN 0.387 nan 8.270 nan 0.000 0.475 16 R N 0.246 120.737 120.500 -0.016 0.000 2.164 16 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 16 R C 1.893 178.188 176.300 -0.007 0.000 1.028 16 R CA 0.650 56.743 56.100 -0.012 0.000 1.083 16 R CB -0.022 30.271 30.300 -0.011 0.000 1.026 16 R HN -0.201 nan 8.270 nan 0.000 0.514 17 K N 0.386 120.783 120.400 -0.006 0.000 2.147 17 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 17 K C 1.670 178.270 176.600 0.001 0.000 1.049 17 K CA 1.019 57.305 56.287 -0.001 0.000 0.936 17 K CB -0.114 32.387 32.500 0.001 0.000 0.722 17 K HN 0.088 nan 8.250 nan 0.000 0.446 18 L N 1.269 122.490 121.223 -0.002 0.000 2.027 18 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 18 L C 2.717 179.585 176.870 -0.003 0.000 1.074 18 L CA 1.618 56.457 54.840 -0.002 0.000 0.745 18 L CB -0.756 41.297 42.059 -0.010 0.000 0.898 18 L HN 0.264 nan 8.230 nan 0.000 0.433 19 Q N -0.554 119.242 119.800 -0.007 0.000 2.002 19 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 19 Q C 2.214 178.213 176.000 -0.003 0.000 0.988 19 Q CA 1.998 57.797 55.803 -0.006 0.000 0.843 19 Q CB -0.298 28.435 28.738 -0.009 0.000 0.908 19 Q HN 0.475 nan 8.270 nan 0.000 0.420 20 E N 0.663 120.862 120.200 -0.002 0.000 2.086 20 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 20 E C 2.049 178.651 176.600 0.002 0.000 1.012 20 E CA 1.481 57.880 56.400 -0.001 0.000 0.812 20 E CB -0.452 29.247 29.700 -0.001 0.000 0.743 20 E HN 0.534 nan 8.360 nan 0.000 0.453 21 L N -0.062 121.163 121.223 0.004 0.000 2.261 21 L HA -0.133 4.207 4.340 -0.000 0.000 0.216 21 L C 1.551 178.425 176.870 0.007 0.000 1.114 21 L CA 1.080 55.924 54.840 0.007 0.000 0.777 21 L CB -0.428 41.638 42.059 0.011 0.000 0.910 21 L HN 0.540 nan 8.230 nan 0.000 0.440 22 G N -0.462 108.341 108.800 0.005 0.000 2.198 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 22 G C 0.134 175.038 174.900 0.007 0.000 1.042 22 G CA 0.162 45.265 45.100 0.004 0.000 0.791 22 G HN 0.605 nan 8.290 nan 0.000 0.502 23 A N -0.157 122.668 122.820 0.007 0.000 2.306 23 A HA 0.915 5.235 4.320 -0.000 0.000 0.330 23 A C 0.749 178.336 177.584 0.005 0.000 1.146 23 A CA 0.474 52.517 52.037 0.011 0.000 0.827 23 A CB 0.774 19.785 19.000 0.018 0.000 1.178 23 A HN 1.693 nan 8.150 nan 0.000 0.490 24 T N 0.043 114.601 114.554 0.006 0.000 2.752 24 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 24 T C 0.238 174.933 174.700 -0.009 0.000 0.923 24 T CA -0.539 61.561 62.100 -0.000 0.000 1.112 24 T CB -0.147 68.724 68.868 0.004 0.000 0.884 24 T HN 0.849 nan 8.240 nan 0.000 0.525 25 R N 2.434 122.922 120.500 -0.020 0.000 2.607 25 R HA 0.746 5.086 4.340 -0.000 0.000 0.261 25 R C -0.875 175.395 176.300 -0.051 0.000 1.051 25 R CA -1.247 54.829 56.100 -0.039 0.000 1.110 25 R CB 0.629 30.902 30.300 -0.045 0.000 1.158 25 R HN 0.525 nan 8.270 nan 0.000 0.543 26 L N 1.793 122.968 121.223 -0.080 0.000 2.401 26 L HA 0.337 4.677 4.340 -0.000 0.000 0.263 26 L C -1.194 175.608 176.870 -0.114 0.000 1.004 26 L CA -0.710 54.089 54.840 -0.068 0.000 0.881 26 L CB 1.627 43.653 42.059 -0.056 0.000 1.219 26 L HN 0.541 nan 8.230 nan 0.000 0.441 27 V N 3.822 123.692 119.914 -0.074 0.000 2.999 27 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 27 V C 0.254 176.326 176.094 -0.037 0.000 1.084 27 V CA 0.154 62.410 62.300 -0.074 0.000 1.155 27 V CB 1.482 33.301 31.823 -0.006 0.000 0.975 27 V HN 0.588 nan 8.190 nan 0.000 0.490 28 V N 4.022 123.917 119.914 -0.032 0.000 2.658 28 V HA 0.292 4.412 4.120 -0.000 0.000 0.259 28 V C -0.242 175.924 176.094 0.120 0.000 0.933 28 V CA -0.539 61.793 62.300 0.052 0.000 0.871 28 V CB 0.589 32.421 31.823 0.016 0.000 1.062 28 V HN 1.023 nan 8.190 nan 0.000 0.479 29 H N 5.858 124.973 119.070 0.075 0.000 2.652 29 H HA 0.519 5.075 4.556 -0.000 0.000 0.349 29 H C -0.572 174.683 175.328 -0.122 0.000 1.099 29 H CA 0.010 56.104 56.048 0.077 0.000 1.417 29 H CB 1.337 31.054 29.762 -0.075 0.000 1.457 29 H HN 0.637 nan 8.280 nan 0.000 0.568 30 R N 2.105 122.120 120.500 -0.809 0.000 2.854 30 R HA 0.381 4.721 4.340 -0.000 0.000 0.271 30 R C -1.199 174.826 176.300 -0.457 0.000 0.994 30 R CA -0.520 55.150 56.100 -0.717 0.000 0.945 30 R CB 2.046 31.582 30.300 -1.273 0.000 1.194 30 R HN 0.840 nan 8.270 nan 0.000 0.476 31 T N 0.769 115.224 114.554 -0.166 0.000 2.886 31 T HA 0.311 4.661 4.350 -0.000 0.000 0.330 31 T C -2.352 172.359 174.700 0.017 0.000 1.488 31 T CA -1.118 60.978 62.100 -0.006 0.000 1.054 31 T CB 1.584 70.519 68.868 0.112 0.000 1.348 31 T HN 0.317 nan 8.240 nan 0.000 0.489 32 P HA -0.068 nan 4.420 nan 0.000 0.217 32 P C 0.992 178.306 177.300 0.023 0.000 1.158 32 P CA 1.300 64.427 63.100 0.045 0.000 0.887 32 P CB 0.150 31.888 31.700 0.063 0.000 0.792 33 R N -2.827 117.680 120.500 0.011 0.000 2.393 33 R HA 0.207 4.547 4.340 -0.000 0.000 0.244 33 R C 0.222 176.321 176.300 -0.334 0.000 0.920 33 R CA 0.207 56.217 56.100 -0.149 0.000 1.076 33 R CB 0.019 30.278 30.300 -0.069 0.000 1.119 33 R HN 0.342 nan 8.270 nan 0.000 0.524 34 H N -1.470 117.605 119.070 0.008 0.000 3.042 34 H HA 0.332 4.888 4.556 -0.000 0.000 0.346 34 H C -1.358 174.064 175.328 0.156 0.000 1.294 34 H CA -0.750 55.360 56.048 0.104 0.000 1.141 34 H CB 1.850 31.811 29.762 0.331 0.000 1.872 34 H HN -0.187 nan 8.280 nan 0.000 0.541 35 I N 2.675 123.473 120.570 0.379 0.000 2.534 35 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 35 I C -0.953 175.435 176.117 0.452 0.000 1.077 35 I CA -0.282 61.192 61.300 0.291 0.000 1.051 35 I CB 1.110 39.161 38.000 0.084 0.000 1.234 35 I HN 0.558 nan 8.210 nan 0.000 0.425 36 Y N 4.590 124.931 120.300 0.068 0.000 2.631 36 Y HA 0.839 5.389 4.550 0.000 0.000 0.328 36 Y C 0.366 176.302 175.900 0.060 0.000 1.118 36 Y CA -1.248 56.891 58.100 0.065 0.000 1.206 36 Y CB 2.171 40.681 38.460 0.082 0.000 1.337 36 Y HN 0.598 nan 8.280 nan 0.000 0.515 37 A N 1.861 124.806 122.820 0.207 0.000 2.547 37 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 37 A C -1.821 175.815 177.584 0.087 0.000 1.061 37 A CA -0.809 51.309 52.037 0.135 0.000 0.808 37 A CB 1.156 20.227 19.000 0.119 0.000 1.304 37 A HN 0.652 nan 8.150 nan 0.000 0.393 38 Q N 1.240 121.081 119.800 0.068 0.000 2.327 38 Q HA 0.608 4.948 4.340 -0.000 0.000 0.265 38 Q C -1.741 174.270 176.000 0.019 0.000 0.993 38 Q CA -0.944 54.883 55.803 0.040 0.000 0.885 38 Q CB 1.857 30.621 28.738 0.044 0.000 1.379 38 Q HN 0.568 nan 8.270 nan 0.000 0.408 39 V N 4.287 124.207 119.914 0.010 0.000 2.385 39 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 39 V C 0.059 176.151 176.094 -0.003 0.000 1.043 39 V CA -0.218 62.080 62.300 -0.003 0.000 0.906 39 V CB 0.489 32.310 31.823 -0.003 0.000 0.995 39 V HN 0.651 nan 8.190 nan 0.000 0.467 40 I N 4.029 124.594 120.570 -0.008 0.000 2.437 40 I HA 0.598 4.768 4.170 -0.000 0.000 0.298 40 I C 0.923 177.036 176.117 -0.007 0.000 0.984 40 I CA -0.438 60.858 61.300 -0.006 0.000 1.214 40 I CB 1.599 39.594 38.000 -0.008 0.000 1.365 40 I HN 0.654 nan 8.210 nan 0.000 0.469 41 A N 7.257 130.074 122.820 -0.004 0.000 2.455 41 A HA 0.215 4.535 4.320 -0.000 0.000 0.244 41 A C -1.646 175.935 177.584 -0.004 0.000 1.099 41 A CA -0.611 51.425 52.037 -0.003 0.000 0.786 41 A CB -0.528 18.471 19.000 -0.001 0.000 1.051 41 A HN 0.596 nan 8.150 nan 0.000 0.508 42 P HA -0.212 nan 4.420 nan 0.000 0.214 42 P C 0.844 178.141 177.300 -0.004 0.000 1.163 42 P CA 2.063 65.162 63.100 -0.002 0.000 0.889 42 P CB -0.300 31.400 31.700 0.001 0.000 0.790 43 N N -1.214 117.484 118.700 -0.003 0.000 2.430 43 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 43 N C 1.317 176.824 175.510 -0.006 0.000 1.032 43 N CA 1.279 54.326 53.050 -0.004 0.000 0.893 43 N CB -1.409 37.076 38.487 -0.003 0.000 0.957 43 N HN 0.208 nan 8.380 nan 0.000 0.442 44 G N -1.508 107.288 108.800 -0.006 0.000 2.166 44 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 44 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 44 G C 0.928 175.824 174.900 -0.007 0.000 0.986 44 G CA 0.755 45.850 45.100 -0.008 0.000 0.683 44 G HN 0.461 nan 8.290 nan 0.000 0.527 45 S N -0.094 115.603 115.700 -0.006 0.000 2.452 45 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 45 S C 0.876 175.473 174.600 -0.005 0.000 1.057 45 S CA 0.868 59.065 58.200 -0.006 0.000 0.949 45 S CB 0.163 63.360 63.200 -0.005 0.000 0.836 45 S HN 0.867 nan 8.310 nan 0.000 0.518 46 E N 2.090 122.287 120.200 -0.004 0.000 2.175 46 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 46 E C -0.720 175.878 176.600 -0.002 0.000 0.969 46 E CA -0.613 55.785 56.400 -0.003 0.000 0.796 46 E CB 1.395 31.094 29.700 -0.002 0.000 1.104 46 E HN -0.057 nan 8.360 nan 0.000 0.395 47 V N 3.414 123.327 119.914 -0.001 0.000 3.489 47 V HA 0.090 4.210 4.120 -0.000 0.000 0.297 47 V C 1.185 177.279 176.094 0.000 0.000 1.071 47 V CA -0.172 62.129 62.300 0.000 0.000 1.074 47 V CB 0.554 32.378 31.823 0.001 0.000 1.188 47 V HN 0.781 nan 8.190 nan 0.000 0.458 48 L N 0.492 121.716 121.223 0.002 0.000 2.688 48 L HA 0.340 4.680 4.340 -0.000 0.000 0.216 48 L C 0.177 177.049 176.870 0.003 0.000 1.036 48 L CA 0.318 55.159 54.840 0.003 0.000 0.906 48 L CB 0.665 42.726 42.059 0.004 0.000 1.501 48 L HN 0.624 nan 8.230 nan 0.000 0.489 49 V N -2.665 117.252 119.914 0.005 0.000 3.105 49 V HA 1.012 5.132 4.120 -0.000 0.000 0.311 49 V C -1.158 174.939 176.094 0.005 0.000 1.287 49 V CA -0.378 61.925 62.300 0.005 0.000 1.066 49 V CB 1.648 33.477 31.823 0.009 0.000 1.105 49 V HN 0.102 nan 8.190 nan 0.000 0.462 50 A N -0.421 122.401 122.820 0.002 0.000 2.597 50 A HA 1.053 5.373 4.320 -0.000 0.000 0.292 50 A C -0.543 177.034 177.584 -0.011 0.000 1.057 50 A CA -0.240 51.795 52.037 -0.003 0.000 0.674 50 A CB 1.091 20.082 19.000 -0.015 0.000 1.278 50 A HN 2.784 nan 8.150 nan 0.000 0.416 51 A N 1.035 123.842 122.820 -0.021 0.000 1.922 51 A HA 0.603 4.923 4.320 -0.000 0.000 0.272 51 A C -0.393 177.162 177.584 -0.048 0.000 1.356 51 A CA 0.457 52.476 52.037 -0.029 0.000 1.041 51 A CB -0.470 18.528 19.000 -0.005 0.000 1.197 51 A HN 2.168 nan 8.150 nan 0.000 0.533 52 S N 0.009 115.637 115.700 -0.119 0.000 2.593 52 S HA 0.616 5.086 4.470 -0.000 0.000 0.297 52 S C 1.180 175.677 174.600 -0.172 0.000 1.112 52 S CA 0.059 58.134 58.200 -0.207 0.000 1.043 52 S CB 1.336 64.219 63.200 -0.529 0.000 1.054 52 S HN 1.477 nan 8.310 nan 0.000 0.516 53 T N -1.855 112.641 114.554 -0.098 0.000 3.118 53 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 53 T C 1.229 175.953 174.700 0.040 0.000 1.166 53 T CA 0.939 63.043 62.100 0.006 0.000 1.073 53 T CB -0.467 68.446 68.868 0.075 0.000 0.884 53 T HN 0.510 nan 8.240 nan 0.000 0.550 54 V N 0.805 120.618 119.914 -0.168 0.000 3.235 54 V HA 0.139 4.259 4.120 -0.000 0.000 0.259 54 V C 0.799 176.815 176.094 -0.130 0.000 1.133 54 V CA 0.312 62.479 62.300 -0.222 0.000 1.128 54 V CB -0.321 31.198 31.823 -0.507 0.000 0.757 54 V HN 0.576 nan 8.190 nan 0.000 0.469 55 E N 1.073 121.201 120.200 -0.120 0.000 2.104 55 E HA 0.048 4.398 4.350 -0.000 0.000 0.278 55 E C 0.734 177.307 176.600 -0.044 0.000 1.127 55 E CA -0.226 56.127 56.400 -0.079 0.000 0.897 55 E CB 1.029 30.683 29.700 -0.076 0.000 1.043 55 E HN 0.304 nan 8.360 nan 0.000 0.410 56 K N 3.081 123.462 120.400 -0.032 0.000 2.090 56 K HA -0.358 3.962 4.320 -0.000 0.000 0.218 56 K C 1.941 178.532 176.600 -0.016 0.000 1.055 56 K CA 1.949 58.226 56.287 -0.017 0.000 0.941 56 K CB -0.243 32.248 32.500 -0.014 0.000 0.722 56 K HN 0.598 nan 8.250 nan 0.000 0.458 57 A N 0.637 123.446 122.820 -0.018 0.000 1.985 57 A HA -0.245 4.075 4.320 -0.000 0.000 0.223 57 A C 2.011 179.587 177.584 -0.013 0.000 1.189 57 A CA 2.422 54.450 52.037 -0.015 0.000 0.658 57 A CB -0.655 18.335 19.000 -0.017 0.000 0.820 57 A HN 0.464 nan 8.150 nan 0.000 0.464 58 I N -1.832 118.727 120.570 -0.017 0.000 2.810 58 I HA 0.122 4.292 4.170 -0.000 0.000 0.262 58 I C 2.710 178.819 176.117 -0.013 0.000 1.131 58 I CA 0.702 61.993 61.300 -0.015 0.000 1.453 58 I CB -0.487 37.500 38.000 -0.020 0.000 1.161 58 I HN 0.200 nan 8.210 nan 0.000 0.444 59 A N 1.387 124.199 122.820 -0.013 0.000 1.917 59 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 59 A C 2.251 179.831 177.584 -0.006 0.000 1.182 59 A CA 1.908 53.939 52.037 -0.009 0.000 0.633 59 A CB -0.462 18.541 19.000 0.005 0.000 0.819 59 A HN 0.405 nan 8.150 nan 0.000 0.448 60 E N -0.255 119.943 120.200 -0.003 0.000 2.006 60 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 60 E C 2.014 178.615 176.600 0.002 0.000 0.993 60 E CA 0.983 57.383 56.400 0.001 0.000 0.808 60 E CB -0.730 28.970 29.700 0.000 0.000 0.764 60 E HN 0.606 nan 8.360 nan 0.000 0.449 61 Q N 0.274 120.074 119.800 -0.000 0.000 2.443 61 Q HA -0.086 4.254 4.340 -0.000 0.000 0.213 61 Q C 1.356 177.358 176.000 0.002 0.000 0.982 61 Q CA 0.344 56.147 55.803 0.001 0.000 0.894 61 Q CB -0.092 28.645 28.738 -0.001 0.000 0.947 61 Q HN 0.173 nan 8.270 nan 0.000 0.480 62 L N -0.104 121.119 121.223 0.001 0.000 2.776 62 L HA -0.002 4.338 4.340 -0.000 0.000 0.165 62 L C 1.602 178.482 176.870 0.016 0.000 1.145 62 L CA 1.056 55.898 54.840 0.003 0.000 1.230 62 L CB -0.083 41.969 42.059 -0.010 0.000 2.044 62 L HN 0.029 nan 8.230 nan 0.000 0.484 63 K N -2.063 118.356 120.400 0.031 0.000 2.735 63 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 63 K C -1.173 175.510 176.600 0.137 0.000 1.468 63 K CA -0.152 56.173 56.287 0.064 0.000 1.109 63 K CB 1.217 33.752 32.500 0.058 0.000 1.732 63 K HN 0.355 nan 8.250 nan 0.000 0.541 64 Y N 1.616 121.892 120.300 -0.041 0.000 2.299 64 Y HA 0.148 4.698 4.550 -0.000 0.000 0.318 64 Y C -1.440 174.412 175.900 -0.079 0.000 1.205 64 Y CA -0.965 57.100 58.100 -0.058 0.000 1.106 64 Y CB 1.145 39.576 38.460 -0.049 0.000 1.246 64 Y HN 0.181 nan 8.280 nan 0.000 0.415 65 T N 2.160 116.337 114.554 -0.628 0.000 2.708 65 T HA 0.425 4.775 4.350 -0.000 0.000 0.257 65 T C 1.058 175.404 174.700 -0.590 0.000 1.002 65 T CA 0.955 62.717 62.100 -0.563 0.000 1.269 65 T CB -0.298 68.099 68.868 -0.785 0.000 0.966 65 T HN 1.821 nan 8.240 nan 0.000 0.534 66 G N 3.254 111.916 108.800 -0.229 0.000 2.183 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.168 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.168 66 G C 0.318 175.272 174.900 0.091 0.000 1.008 66 G CA -0.169 44.885 45.100 -0.077 0.000 0.677 66 G HN 0.777 nan 8.290 nan 0.000 0.498 67 N N 0.792 119.572 118.700 0.133 0.000 2.482 67 N HA 0.144 4.884 4.740 -0.000 0.000 0.220 67 N C 1.341 176.880 175.510 0.048 0.000 1.255 67 N CA 0.846 53.989 53.050 0.154 0.000 0.850 67 N CB -0.355 38.230 38.487 0.163 0.000 1.127 67 N HN 0.582 nan 8.380 nan 0.000 0.475 68 K N 0.151 120.561 120.400 0.017 0.000 10.479 68 K HA -0.349 3.971 4.320 -0.000 0.000 0.489 68 K C 0.560 177.143 176.600 -0.028 0.000 0.452 68 K CA 2.616 58.888 56.287 -0.024 0.000 1.755 68 K CB -1.501 30.978 32.500 -0.035 0.000 0.798 68 K HN 0.473 nan 8.250 nan 0.000 1.199 69 D N 0.587 120.974 120.400 -0.022 0.000 2.311 69 D HA -0.054 4.586 4.640 -0.000 0.000 0.212 69 D C 1.485 177.779 176.300 -0.011 0.000 0.972 69 D CA 1.409 55.397 54.000 -0.021 0.000 0.887 69 D CB -0.155 40.635 40.800 -0.016 0.000 0.915 69 D HN 0.515 nan 8.370 nan 0.000 0.497 70 A N 0.811 123.630 122.820 -0.002 0.000 1.933 70 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 70 A C 2.408 179.984 177.584 -0.014 0.000 1.175 70 A CA 1.925 53.959 52.037 -0.005 0.000 0.628 70 A CB -0.882 18.117 19.000 -0.002 0.000 0.814 70 A HN 0.373 nan 8.150 nan 0.000 0.444 71 A N -0.431 122.380 122.820 -0.015 0.000 1.930 71 A HA 0.337 4.657 4.320 -0.000 0.000 0.215 71 A C 2.470 180.053 177.584 -0.001 0.000 1.176 71 A CA 1.534 53.568 52.037 -0.006 0.000 0.632 71 A CB -0.962 18.029 19.000 -0.016 0.000 0.819 71 A HN 1.014 nan 8.150 nan 0.000 0.445 72 A N 0.467 123.279 122.820 -0.014 0.000 1.884 72 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 72 A C 2.533 180.117 177.584 0.001 0.000 1.197 72 A CA 2.707 54.736 52.037 -0.013 0.000 0.637 72 A CB -1.266 17.720 19.000 -0.023 0.000 0.827 72 A HN 1.157 nan 8.150 nan 0.000 0.450 73 A N -0.896 121.923 122.820 -0.001 0.000 1.859 73 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 73 A C 2.257 179.846 177.584 0.008 0.000 1.198 73 A CA 2.085 54.124 52.037 0.002 0.000 0.629 73 A CB -1.299 17.700 19.000 -0.002 0.000 0.830 73 A HN 0.604 nan 8.150 nan 0.000 0.446 74 V N -0.097 119.822 119.914 0.008 0.000 2.370 74 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 74 V C 2.652 178.766 176.094 0.032 0.000 1.068 74 V CA 2.158 64.467 62.300 0.014 0.000 1.061 74 V CB -1.312 30.523 31.823 0.019 0.000 0.656 74 V HN 0.700 nan 8.190 nan 0.000 0.455 75 G N -0.643 108.180 108.800 0.039 0.000 2.552 75 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.216 75 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.216 75 G C 1.589 176.522 174.900 0.055 0.000 1.240 75 G CA 1.112 46.247 45.100 0.058 0.000 0.796 75 G HN 0.502 nan 8.290 nan 0.000 0.568 76 K N 0.736 121.160 120.400 0.040 0.000 2.103 76 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 76 K C 2.731 179.351 176.600 0.033 0.000 1.048 76 K CA 1.429 57.739 56.287 0.039 0.000 0.930 76 K CB -0.404 32.110 32.500 0.025 0.000 0.716 76 K HN 0.211 nan 8.250 nan 0.000 0.444 77 A N 0.911 123.746 122.820 0.024 0.000 1.884 77 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 77 A C 2.260 179.856 177.584 0.021 0.000 1.197 77 A CA 2.299 54.346 52.037 0.016 0.000 0.637 77 A CB -1.004 18.000 19.000 0.008 0.000 0.827 77 A HN 0.194 nan 8.150 nan 0.000 0.450 78 V N -0.174 119.758 119.914 0.030 0.000 2.255 78 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 78 V C 3.053 179.168 176.094 0.036 0.000 1.051 78 V CA 2.132 64.451 62.300 0.032 0.000 1.018 78 V CB -1.645 30.204 31.823 0.044 0.000 0.641 78 V HN 0.675 nan 8.190 nan 0.000 0.445 79 A N -0.098 122.752 122.820 0.051 0.000 1.940 79 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 79 A C 2.149 179.759 177.584 0.043 0.000 1.190 79 A CA 2.169 54.242 52.037 0.060 0.000 0.647 79 A CB -0.507 18.540 19.000 0.079 0.000 0.821 79 A HN 0.638 nan 8.150 nan 0.000 0.457 80 E N -0.194 120.026 120.200 0.033 0.000 2.000 80 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 80 E C 2.131 178.743 176.600 0.020 0.000 1.011 80 E CA 1.610 58.024 56.400 0.024 0.000 0.836 80 E CB -0.540 29.170 29.700 0.017 0.000 0.778 80 E HN 0.540 nan 8.360 nan 0.000 0.462 81 R N 1.142 121.651 120.500 0.016 0.000 2.112 81 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 81 R C 1.696 178.005 176.300 0.016 0.000 1.137 81 R CA 1.403 57.510 56.100 0.013 0.000 0.944 81 R CB -0.925 29.379 30.300 0.008 0.000 0.857 81 R HN 0.201 nan 8.270 nan 0.000 0.435 82 A N 0.009 122.841 122.820 0.021 0.000 3.004 82 A HA 0.227 4.547 4.320 -0.000 0.000 0.252 82 A C 0.665 178.267 177.584 0.030 0.000 1.802 82 A CA 0.256 52.307 52.037 0.023 0.000 1.424 82 A CB -0.364 18.650 19.000 0.024 0.000 1.005 82 A HN 0.251 nan 8.150 nan 0.000 0.631 83 L N -1.839 119.400 121.223 0.026 0.000 1.665 83 L HA 0.202 4.542 4.340 -0.000 0.000 0.152 83 L C 1.560 178.442 176.870 0.021 0.000 1.320 83 L CA 1.159 56.016 54.840 0.028 0.000 1.147 83 L CB -0.489 41.588 42.059 0.031 0.000 2.398 83 L HN 0.457 nan 8.230 nan 0.000 0.483 84 E N -0.026 120.184 120.200 0.017 0.000 2.268 84 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 84 E C 0.886 177.493 176.600 0.012 0.000 0.995 84 E CA 0.560 56.968 56.400 0.013 0.000 0.836 84 E CB 0.334 30.040 29.700 0.011 0.000 0.763 84 E HN 0.109 nan 8.360 nan 0.000 0.491 85 K N -0.415 119.993 120.400 0.013 0.000 2.525 85 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 85 K C 1.015 177.623 176.600 0.013 0.000 1.029 85 K CA 0.781 57.074 56.287 0.011 0.000 1.029 85 K CB 0.227 32.734 32.500 0.011 0.000 0.814 85 K HN 0.327 nan 8.250 nan 0.000 0.503 86 G N 1.374 110.183 108.800 0.015 0.000 2.155 86 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 86 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 86 G C 0.131 175.043 174.900 0.019 0.000 0.983 86 G CA -0.090 45.020 45.100 0.016 0.000 0.676 86 G HN 0.182 nan 8.290 nan 0.000 0.528 87 I N 0.222 120.805 120.570 0.022 0.000 2.385 87 I HA 0.730 4.900 4.170 -0.000 0.000 0.294 87 I C 0.418 176.556 176.117 0.035 0.000 0.988 87 I CA -0.367 60.948 61.300 0.025 0.000 1.265 87 I CB 1.539 39.551 38.000 0.020 0.000 1.388 87 I HN 0.304 nan 8.210 nan 0.000 0.480 88 K N 3.414 123.839 120.400 0.042 0.000 2.735 88 K HA 0.157 4.477 4.320 -0.000 0.000 0.295 88 K C -1.640 175.002 176.600 0.069 0.000 1.052 88 K CA -0.559 55.765 56.287 0.062 0.000 0.853 88 K CB 1.297 33.833 32.500 0.060 0.000 1.535 88 K HN 0.489 nan 8.250 nan 0.000 0.383 89 D N 0.823 121.286 120.400 0.105 0.000 3.620 89 D HA -0.126 4.514 4.640 -0.000 0.000 0.237 89 D C -0.905 175.450 176.300 0.091 0.000 1.111 89 D CA 1.465 55.533 54.000 0.113 0.000 1.070 89 D CB -0.682 40.164 40.800 0.078 0.000 0.891 89 D HN 0.430 nan 8.370 nan 0.000 0.412 90 V N -1.286 118.686 119.914 0.097 0.000 3.130 90 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 90 V C 0.281 176.386 176.094 0.018 0.000 1.158 90 V CA -0.823 61.493 62.300 0.026 0.000 1.029 90 V CB 2.500 34.302 31.823 -0.035 0.000 1.057 90 V HN 0.167 nan 8.190 nan 0.000 0.436 91 S N 1.928 117.633 115.700 0.008 0.000 2.525 91 S HA 0.609 5.079 4.470 -0.000 0.000 0.278 91 S C -0.727 173.870 174.600 -0.004 0.000 1.234 91 S CA -0.152 58.072 58.200 0.041 0.000 1.058 91 S CB 0.879 64.102 63.200 0.039 0.000 0.983 91 S HN 0.786 nan 8.310 nan 0.000 0.495 92 F N 3.459 123.335 119.950 -0.124 0.000 2.413 92 F HA 0.259 4.786 4.527 -0.000 0.000 0.359 92 F C 0.160 175.960 175.800 -0.001 0.000 1.122 92 F CA -1.163 56.755 58.000 -0.136 0.000 1.160 92 F CB 0.420 39.380 39.000 -0.067 0.000 1.146 92 F HN 0.433 nan 8.300 nan 0.000 0.514 93 D N 6.404 126.491 120.400 -0.521 0.000 2.500 93 D HA 0.091 4.731 4.640 -0.000 0.000 0.219 93 D C 1.391 177.336 176.300 -0.592 0.000 1.137 93 D CA -0.375 53.392 54.000 -0.389 0.000 0.946 93 D CB 0.381 41.050 40.800 -0.219 0.000 1.022 93 D HN 0.740 nan 8.370 nan 0.000 0.518 94 R N 1.302 121.507 120.500 -0.492 0.000 2.355 94 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 94 R C 0.173 176.492 176.300 0.032 0.000 1.107 94 R CA 0.296 56.272 56.100 -0.207 0.000 1.021 94 R CB -0.552 29.891 30.300 0.238 0.000 0.852 94 R HN 0.167 nan 8.270 nan 0.000 0.475 95 S N 0.458 116.120 115.700 -0.064 0.000 3.436 95 S HA -0.111 4.359 4.470 -0.000 0.000 0.393 95 S C 1.044 175.519 174.600 -0.207 0.000 0.914 95 S CA 0.701 58.861 58.200 -0.066 0.000 1.317 95 S CB -1.669 61.544 63.200 0.022 0.000 0.920 95 S HN 0.975 nan 8.310 nan 0.000 0.564 96 G N -0.122 108.581 108.800 -0.162 0.000 2.216 96 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 96 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 96 G C -0.044 174.702 174.900 -0.256 0.000 0.981 96 G CA 0.727 45.691 45.100 -0.227 0.000 0.658 96 G HN 0.688 nan 8.290 nan 0.000 0.539 97 F N 0.799 120.752 119.950 0.005 0.000 2.411 97 F HA 0.439 4.966 4.527 0.000 0.000 0.350 97 F C 0.934 176.796 175.800 0.103 0.000 1.114 97 F CA -1.165 56.854 58.000 0.031 0.000 1.135 97 F CB 1.349 40.357 39.000 0.012 0.000 1.120 97 F HN -0.061 nan 8.300 nan 0.000 0.495 98 Q N 4.293 124.270 119.800 0.296 0.000 2.318 98 Q HA -0.134 4.206 4.340 -0.000 0.000 0.270 98 Q C -0.719 175.474 176.000 0.322 0.000 1.237 98 Q CA -0.022 55.933 55.803 0.253 0.000 0.937 98 Q CB -0.474 28.370 28.738 0.177 0.000 1.375 98 Q HN 0.611 nan 8.270 nan 0.000 0.452 99 Y N 5.528 125.966 120.300 0.229 0.000 2.857 99 Y HA -0.186 4.364 4.550 -0.000 0.000 0.373 99 Y C 0.795 176.842 175.900 0.245 0.000 1.346 99 Y CA 1.647 59.893 58.100 0.243 0.000 1.736 99 Y CB -0.191 38.413 38.460 0.240 0.000 1.236 99 Y HN 0.726 nan 8.280 nan 0.000 0.507 100 H N 1.785 120.769 119.070 -0.144 0.000 1.829 100 H HA 0.039 4.595 4.556 0.000 0.000 0.119 100 H C 0.955 176.202 175.328 -0.135 0.000 0.952 100 H CA 0.756 56.734 56.048 -0.115 0.000 0.460 100 H CB -0.295 29.483 29.762 0.028 0.000 0.358 100 H HN 0.690 nan 8.280 nan 0.000 0.238 101 G N 1.518 110.152 108.800 -0.278 0.000 3.348 101 G HA2 0.139 4.099 3.960 -0.000 0.000 0.180 101 G HA3 0.139 4.099 3.960 -0.000 0.000 0.180 101 G C 1.063 175.828 174.900 -0.225 0.000 1.915 101 G CA -0.073 44.844 45.100 -0.305 0.000 0.937 101 G HN 0.204 nan 8.290 nan 0.000 0.564 102 R N -0.365 120.050 120.500 -0.141 0.000 2.237 102 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 102 R C 2.366 178.604 176.300 -0.104 0.000 1.080 102 R CA 0.615 56.644 56.100 -0.117 0.000 0.995 102 R CB -0.300 29.941 30.300 -0.098 0.000 0.875 102 R HN 0.256 nan 8.270 nan 0.000 0.462 103 V N 0.527 120.379 119.914 -0.102 0.000 2.535 103 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 103 V C 2.474 178.488 176.094 -0.133 0.000 1.045 103 V CA 1.276 63.586 62.300 0.016 0.000 1.058 103 V CB -0.477 31.422 31.823 0.127 0.000 0.689 103 V HN 0.296 nan 8.190 nan 0.000 0.461 104 Q N 0.680 120.235 119.800 -0.409 0.000 1.993 104 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 104 Q C 1.425 177.173 176.000 -0.421 0.000 0.984 104 Q CA 1.635 56.948 55.803 -0.817 0.000 0.837 104 Q CB -0.187 28.127 28.738 -0.706 0.000 0.902 104 Q HN 0.648 nan 8.270 nan 0.000 0.423 105 A N -0.147 122.516 122.820 -0.263 0.000 2.346 105 A HA 0.251 4.571 4.320 -0.000 0.000 0.255 105 A C 1.097 178.620 177.584 -0.101 0.000 1.113 105 A CA 0.387 52.332 52.037 -0.154 0.000 0.798 105 A CB 0.059 18.987 19.000 -0.120 0.000 1.073 105 A HN 0.964 nan 8.150 nan 0.000 0.502 106 L N -2.816 118.377 121.223 -0.050 0.000 4.081 106 L HA -0.304 4.036 4.340 -0.000 0.000 0.374 106 L C 1.513 178.388 176.870 0.009 0.000 0.713 106 L CA 3.480 58.321 54.840 0.001 0.000 2.809 106 L CB -2.092 39.987 42.059 0.033 0.000 0.820 106 L HN 1.510 nan 8.230 nan 0.000 0.697 107 A N 0.962 123.729 122.820 -0.087 0.000 1.823 107 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 107 A C 1.759 179.377 177.584 0.058 0.000 1.225 107 A CA 1.662 53.592 52.037 -0.178 0.000 0.604 107 A CB -1.192 17.455 19.000 -0.588 0.000 0.878 107 A HN 0.871 nan 8.150 nan 0.000 0.450 108 D N 0.559 120.929 120.400 -0.049 0.000 2.309 108 D HA 0.015 4.655 4.640 -0.000 0.000 0.212 108 D C 1.559 177.832 176.300 -0.045 0.000 0.968 108 D CA 1.379 55.330 54.000 -0.083 0.000 0.882 108 D CB -0.496 40.260 40.800 -0.073 0.000 0.918 108 D HN 0.384 nan 8.370 nan 0.000 0.503 109 A N 0.790 123.600 122.820 -0.018 0.000 1.897 109 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 109 A C 2.378 179.984 177.584 0.036 0.000 1.181 109 A CA 1.726 53.761 52.037 -0.003 0.000 0.620 109 A CB -0.738 18.258 19.000 -0.007 0.000 0.821 109 A HN 0.351 nan 8.150 nan 0.000 0.443 110 A N -0.795 122.079 122.820 0.090 0.000 2.123 110 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 110 A C 2.093 179.804 177.584 0.212 0.000 1.152 110 A CA 1.253 53.376 52.037 0.143 0.000 0.728 110 A CB -0.329 18.771 19.000 0.167 0.000 0.814 110 A HN 0.516 nan 8.150 nan 0.000 0.464 111 R N -0.143 120.459 120.500 0.170 0.000 2.075 111 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 111 R C 2.120 178.384 176.300 -0.060 0.000 1.114 111 R CA 1.457 57.531 56.100 -0.043 0.000 0.972 111 R CB -0.166 29.827 30.300 -0.512 0.000 0.869 111 R HN 0.462 nan 8.270 nan 0.000 0.437 112 E N 0.337 120.510 120.200 -0.046 0.000 2.216 112 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 112 E C 1.469 178.066 176.600 -0.005 0.000 0.988 112 E CA 0.994 57.372 56.400 -0.036 0.000 0.834 112 E CB 0.101 29.779 29.700 -0.037 0.000 0.772 112 E HN 0.428 nan 8.360 nan 0.000 0.479 113 A N 0.072 122.903 122.820 0.018 0.000 2.125 113 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 113 A C 1.833 179.436 177.584 0.033 0.000 1.156 113 A CA 1.849 53.903 52.037 0.027 0.000 0.671 113 A CB -0.254 18.770 19.000 0.041 0.000 0.794 113 A HN 0.478 nan 8.150 nan 0.000 0.459 114 G N -2.626 106.199 108.800 0.041 0.000 3.211 114 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.202 114 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.202 114 G C 0.044 174.987 174.900 0.072 0.000 1.035 114 G CA -0.054 45.072 45.100 0.043 0.000 0.846 114 G HN 0.256 nan 8.290 nan 0.000 0.464 115 L N 1.414 122.712 121.223 0.125 0.000 2.529 115 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 115 L C 0.443 177.448 176.870 0.226 0.000 1.241 115 L CA 0.909 55.874 54.840 0.208 0.000 0.857 115 L CB 0.994 43.251 42.059 0.330 0.000 1.113 115 L HN 0.467 nan 8.230 nan 0.000 0.504 116 Q N 4.167 124.115 119.800 0.247 0.000 2.372 116 Q HA 0.576 4.916 4.340 -0.000 0.000 0.259 116 Q C -1.008 175.194 176.000 0.336 0.000 0.993 116 Q CA -0.164 55.749 55.803 0.184 0.000 0.854 116 Q CB 0.829 29.633 28.738 0.110 0.000 1.231 116 Q HN 0.404 nan 8.270 nan 0.000 0.462 117 F N 0.000 119.963 119.950 0.021 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.017 58.000 0.028 0.000 1.383 117 F CB 0.000 39.035 39.000 0.058 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574