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 1bt0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DTIDRIKERV EEKEGIPPVQ QRLIYAGKQL DATA SEQUENCE ADDKTAKDYN IEGGSVLHLV LAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.286 176.300 -0.023 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.589 32.600 -0.019 0.000 0.000 2 L N 5.466 126.677 121.223 -0.020 0.000 2.290 2 L HA 0.753 4.646 4.340 -0.744 0.000 0.284 2 L C -0.571 176.281 176.870 -0.029 0.000 1.078 2 L CA -0.275 54.552 54.840 -0.023 0.000 0.815 2 L CB 1.001 43.050 42.059 -0.017 0.000 1.162 2 L HN 0.752 nan 8.230 nan 0.000 0.435 3 I N 1.384 121.931 120.570 -0.039 0.000 3.023 3 I HA 0.607 4.330 4.170 -0.744 0.000 0.312 3 I C -0.912 175.177 176.117 -0.046 0.000 1.056 3 I CA -1.064 60.206 61.300 -0.050 0.000 1.033 3 I CB 1.833 39.786 38.000 -0.079 0.000 1.233 3 I HN 0.606 nan 8.210 nan 0.000 0.462 4 K N 2.640 123.010 120.400 -0.050 0.000 2.270 4 K HA 0.675 4.548 4.320 -0.744 0.000 0.255 4 K C -1.846 174.706 176.600 -0.080 0.000 0.936 4 K CA -0.655 55.598 56.287 -0.057 0.000 0.809 4 K CB 2.192 34.660 32.500 -0.053 0.000 1.131 4 K HN 0.620 nan 8.250 nan 0.000 0.427 5 V N 4.638 124.504 119.914 -0.080 0.000 2.376 5 V HA 0.268 3.942 4.120 -0.744 0.000 0.287 5 V C -0.445 175.584 176.094 -0.109 0.000 1.015 5 V CA -0.834 61.411 62.300 -0.092 0.000 0.834 5 V CB 1.233 33.020 31.823 -0.059 0.000 1.001 5 V HN 0.743 nan 8.190 nan 0.000 0.428 6 K N 3.399 123.685 120.400 -0.189 0.000 2.201 6 K HA 0.580 4.453 4.320 -0.744 0.000 0.278 6 K C 0.351 176.908 176.600 -0.072 0.000 1.027 6 K CA -0.276 55.910 56.287 -0.167 0.000 0.909 6 K CB 1.239 33.555 32.500 -0.307 0.000 1.062 6 K HN 0.850 nan 8.250 nan 0.000 0.465 7 T N 0.468 115.008 114.554 -0.023 0.000 2.923 7 T HA 0.268 4.172 4.350 -0.744 0.000 0.281 7 T C 1.360 176.080 174.700 0.032 0.000 0.995 7 T CA -0.876 61.230 62.100 0.010 0.000 0.985 7 T CB 0.691 69.561 68.868 0.003 0.000 1.114 7 T HN 0.567 nan 8.240 nan 0.000 0.548 8 L N 0.721 121.965 121.223 0.035 0.000 2.362 8 L HA 0.034 3.928 4.340 -0.744 0.000 0.219 8 L C 2.710 179.594 176.870 0.023 0.000 1.134 8 L CA 1.326 56.187 54.840 0.035 0.000 0.807 8 L CB -0.690 41.386 42.059 0.028 0.000 0.927 8 L HN 0.984 nan 8.230 nan 0.000 0.447 9 T N -4.176 110.387 114.554 0.016 0.000 3.107 9 T HA 0.240 4.144 4.350 -0.744 0.000 0.249 9 T C 1.406 176.111 174.700 0.010 0.000 1.096 9 T CA 0.429 62.536 62.100 0.011 0.000 1.012 9 T CB 0.527 69.399 68.868 0.006 0.000 0.977 9 T HN 0.430 nan 8.240 nan 0.000 0.527 10 G N 1.323 110.131 108.800 0.013 0.000 2.157 10 G HA2 -0.262 3.252 3.960 -0.744 0.000 0.248 10 G HA3 -0.262 3.252 3.960 -0.744 0.000 0.248 10 G C -0.067 174.832 174.900 -0.002 0.000 0.979 10 G CA 0.155 45.260 45.100 0.009 0.000 0.650 10 G HN 0.838 nan 8.290 nan 0.000 0.529 11 K N 0.915 121.312 120.400 -0.005 0.000 2.270 11 K HA 0.461 4.334 4.320 -0.744 0.000 0.276 11 K C -0.124 176.462 176.600 -0.023 0.000 1.023 11 K CA -0.105 56.175 56.287 -0.012 0.000 0.955 11 K CB 0.281 32.775 32.500 -0.010 0.000 0.975 11 K HN 0.339 nan 8.250 nan 0.000 0.471 12 E N 4.586 124.770 120.200 -0.026 0.000 2.182 12 E HA 0.239 4.142 4.350 -0.744 0.000 0.258 12 E C -0.863 175.717 176.600 -0.033 0.000 0.879 12 E CA -0.397 55.980 56.400 -0.038 0.000 0.754 12 E CB 1.312 30.990 29.700 -0.036 0.000 1.162 12 E HN 0.464 nan 8.360 nan 0.000 0.419 13 I N 2.672 123.219 120.570 -0.037 0.000 2.315 13 I HA 0.135 3.858 4.170 -0.744 0.000 0.291 13 I C 0.362 176.459 176.117 -0.033 0.000 1.006 13 I CA -0.373 60.908 61.300 -0.030 0.000 1.265 13 I CB 0.900 38.882 38.000 -0.030 0.000 1.387 13 I HN 0.345 nan 8.210 nan 0.000 0.475 14 E N 6.658 126.842 120.200 -0.027 0.000 2.229 14 E HA 0.464 4.367 4.350 -0.744 0.000 0.283 14 E C -0.792 175.793 176.600 -0.025 0.000 1.030 14 E CA -0.459 55.925 56.400 -0.027 0.000 0.836 14 E CB 1.691 31.378 29.700 -0.021 0.000 1.068 14 E HN 0.337 nan 8.360 nan 0.000 0.401 15 I N 2.626 123.178 120.570 -0.029 0.000 2.533 15 I HA 0.171 3.894 4.170 -0.744 0.000 0.290 15 I C -0.561 175.540 176.117 -0.027 0.000 1.056 15 I CA -0.813 60.471 61.300 -0.027 0.000 1.057 15 I CB 1.840 39.820 38.000 -0.032 0.000 1.240 15 I HN 0.472 nan 8.210 nan 0.000 0.423 16 D N 7.033 127.420 120.400 -0.022 0.000 2.274 16 D HA 0.562 4.755 4.640 -0.744 0.000 0.239 16 D C -0.311 175.977 176.300 -0.021 0.000 1.104 16 D CA -0.167 53.820 54.000 -0.021 0.000 0.840 16 D CB 0.867 41.657 40.800 -0.016 0.000 1.100 16 D HN 0.486 nan 8.370 nan 0.000 0.477 17 I N -0.432 120.123 120.570 -0.025 0.000 3.237 17 I HA 0.641 4.364 4.170 -0.744 0.000 0.308 17 I C -0.353 175.753 176.117 -0.019 0.000 1.093 17 I CA -0.898 60.388 61.300 -0.023 0.000 1.001 17 I CB 1.804 39.785 38.000 -0.032 0.000 1.245 17 I HN 0.027 nan 8.210 nan 0.000 0.485 18 E N 1.714 121.905 120.200 -0.015 0.000 2.202 18 E HA 0.351 4.255 4.350 -0.744 0.000 0.272 18 E C -2.084 174.509 176.600 -0.012 0.000 0.951 18 E CA -2.105 54.288 56.400 -0.011 0.000 0.813 18 E CB 1.677 31.372 29.700 -0.008 0.000 1.151 18 E HN 0.393 nan 8.360 nan 0.000 0.398 19 P HA -0.104 nan 4.420 nan 0.000 0.222 19 P C 1.069 178.367 177.300 -0.003 0.000 1.147 19 P CA 1.359 64.454 63.100 -0.008 0.000 0.790 19 P CB 0.084 31.781 31.700 -0.006 0.000 0.780 20 T N -5.183 109.369 114.554 -0.003 0.000 3.148 20 T HA 0.040 3.944 4.350 -0.744 0.000 0.253 20 T C 0.535 175.236 174.700 0.001 0.000 1.134 20 T CA -0.130 61.969 62.100 -0.002 0.000 1.051 20 T CB -0.662 68.204 68.868 -0.003 0.000 0.959 20 T HN -0.073 nan 8.240 nan 0.000 0.525 21 D N 3.697 124.098 120.400 0.001 0.000 2.382 21 D HA 0.224 4.417 4.640 -0.744 0.000 0.245 21 D C 0.865 177.174 176.300 0.015 0.000 1.120 21 D CA 0.253 54.256 54.000 0.004 0.000 0.890 21 D CB 1.362 42.161 40.800 -0.001 0.000 1.201 21 D HN 0.488 nan 8.370 nan 0.000 0.433 22 T N -0.814 113.751 114.554 0.018 0.000 2.766 22 T HA 0.106 4.010 4.350 -0.744 0.000 0.295 22 T C 1.631 176.354 174.700 0.038 0.000 1.024 22 T CA -0.792 61.328 62.100 0.033 0.000 1.018 22 T CB 0.674 69.559 68.868 0.029 0.000 1.002 22 T HN 0.096 nan 8.240 nan 0.000 0.532 23 I N 0.708 121.317 120.570 0.064 0.000 2.493 23 I HA -0.036 3.688 4.170 -0.744 0.000 0.254 23 I C 2.172 178.305 176.117 0.026 0.000 1.160 23 I CA 0.976 62.305 61.300 0.049 0.000 1.445 23 I CB -1.569 36.477 38.000 0.076 0.000 1.086 23 I HN 0.809 nan 8.210 nan 0.000 0.433 24 D N 0.610 121.027 120.400 0.028 0.000 2.144 24 D HA -0.214 3.980 4.640 -0.744 0.000 0.200 24 D C 2.322 178.627 176.300 0.009 0.000 0.978 24 D CA 0.852 54.862 54.000 0.017 0.000 0.833 24 D CB 0.127 40.937 40.800 0.018 0.000 0.961 24 D HN -0.001 nan 8.370 nan 0.000 0.470 25 R N 0.242 120.747 120.500 0.009 0.000 2.096 25 R HA 0.009 3.902 4.340 -0.744 0.000 0.235 25 R C 2.172 178.470 176.300 -0.002 0.000 1.127 25 R CA 1.061 57.163 56.100 0.003 0.000 0.968 25 R CB -0.574 29.728 30.300 0.003 0.000 0.861 25 R HN 0.279 nan 8.270 nan 0.000 0.440 26 I N 0.458 121.026 120.570 -0.004 0.000 2.226 26 I HA -0.302 3.422 4.170 -0.744 0.000 0.245 26 I C 2.029 178.138 176.117 -0.013 0.000 1.100 26 I CA 1.587 62.879 61.300 -0.014 0.000 1.374 26 I CB -0.263 37.723 38.000 -0.023 0.000 1.057 26 I HN 0.197 nan 8.210 nan 0.000 0.413 27 K N 0.627 121.023 120.400 -0.008 0.000 2.097 27 K HA -0.187 3.687 4.320 -0.744 0.000 0.206 27 K C 1.959 178.556 176.600 -0.006 0.000 1.049 27 K CA 1.355 57.638 56.287 -0.007 0.000 0.933 27 K CB -0.109 32.389 32.500 -0.002 0.000 0.717 27 K HN 0.402 nan 8.250 nan 0.000 0.442 28 E N 0.401 120.599 120.200 -0.004 0.000 2.072 28 E HA -0.138 3.766 4.350 -0.744 0.000 0.191 28 E C 2.048 178.644 176.600 -0.006 0.000 0.985 28 E CA 0.802 57.200 56.400 -0.004 0.000 0.801 28 E CB 0.034 29.733 29.700 -0.002 0.000 0.750 28 E HN 0.228 nan 8.360 nan 0.000 0.452 29 R N 0.480 120.975 120.500 -0.008 0.000 2.115 29 R HA -0.084 3.809 4.340 -0.744 0.000 0.230 29 R C 2.395 178.688 176.300 -0.012 0.000 1.111 29 R CA 0.843 56.937 56.100 -0.010 0.000 0.976 29 R CB -0.216 30.076 30.300 -0.013 0.000 0.870 29 R HN 0.054 nan 8.270 nan 0.000 0.445 30 V N 1.133 121.039 119.914 -0.013 0.000 2.358 30 V HA -0.235 3.439 4.120 -0.744 0.000 0.246 30 V C 2.324 178.412 176.094 -0.010 0.000 1.047 30 V CA 1.851 64.142 62.300 -0.013 0.000 1.035 30 V CB -0.445 31.369 31.823 -0.015 0.000 0.658 30 V HN 0.385 nan 8.190 nan 0.000 0.452 31 E N 0.252 120.448 120.200 -0.007 0.000 2.110 31 E HA -0.263 3.641 4.350 -0.744 0.000 0.193 31 E C 2.126 178.723 176.600 -0.005 0.000 0.988 31 E CA 1.522 57.919 56.400 -0.005 0.000 0.804 31 E CB -0.040 29.658 29.700 -0.004 0.000 0.745 31 E HN 0.731 nan 8.360 nan 0.000 0.458 32 E N 0.305 120.501 120.200 -0.006 0.000 2.153 32 E HA -0.188 3.715 4.350 -0.744 0.000 0.194 32 E C 2.005 178.601 176.600 -0.006 0.000 0.988 32 E CA 0.988 57.384 56.400 -0.006 0.000 0.811 32 E CB 0.020 29.717 29.700 -0.006 0.000 0.746 32 E HN 0.108 nan 8.360 nan 0.000 0.466 33 K N 0.211 120.607 120.400 -0.008 0.000 2.202 33 K HA -0.037 3.837 4.320 -0.744 0.000 0.201 33 K C 1.372 177.967 176.600 -0.008 0.000 1.051 33 K CA 0.789 57.071 56.287 -0.008 0.000 0.977 33 K CB 0.554 33.047 32.500 -0.011 0.000 0.792 33 K HN -0.071 nan 8.250 nan 0.000 0.469 34 E N -1.202 118.994 120.200 -0.008 0.000 2.539 34 E HA 0.114 4.018 4.350 -0.744 0.000 0.215 34 E C 0.672 177.269 176.600 -0.005 0.000 0.965 34 E CA 0.627 57.023 56.400 -0.007 0.000 1.019 34 E CB 1.499 31.194 29.700 -0.008 0.000 1.059 34 E HN 0.477 nan 8.360 nan 0.000 0.496 35 G N 2.332 111.129 108.800 -0.005 0.000 2.162 35 G HA2 -0.295 3.219 3.960 -0.744 0.000 0.260 35 G HA3 -0.295 3.219 3.960 -0.744 0.000 0.260 35 G C 0.341 175.239 174.900 -0.003 0.000 0.976 35 G CA 0.358 45.456 45.100 -0.003 0.000 0.655 35 G HN 0.266 nan 8.290 nan 0.000 0.533 36 I N 1.979 122.547 120.570 -0.003 0.000 2.337 36 I HA 0.267 3.991 4.170 -0.744 0.000 0.291 36 I C -1.906 174.210 176.117 -0.002 0.000 1.046 36 I CA -2.259 59.040 61.300 -0.002 0.000 1.324 36 I CB 1.188 39.186 38.000 -0.003 0.000 1.409 36 I HN -0.145 nan 8.210 nan 0.000 0.494 37 P HA 0.076 nan 4.420 nan 0.000 0.268 37 P C -2.055 175.246 177.300 0.001 0.000 1.204 37 P CA -0.999 62.102 63.100 0.000 0.000 0.768 37 P CB 0.229 31.929 31.700 0.001 0.000 0.842 38 P HA -0.188 nan 4.420 nan 0.000 0.216 38 P C 1.367 178.669 177.300 0.003 0.000 1.150 38 P CA 1.276 64.377 63.100 0.002 0.000 0.843 38 P CB -0.294 31.407 31.700 0.002 0.000 0.787 39 V N -2.116 117.800 119.914 0.004 0.000 2.759 39 V HA -0.208 3.466 4.120 -0.744 0.000 0.256 39 V C 1.622 177.719 176.094 0.005 0.000 1.080 39 V CA 1.590 63.893 62.300 0.005 0.000 1.101 39 V CB -1.614 30.212 31.823 0.005 0.000 0.698 39 V HN 0.206 nan 8.190 nan 0.000 0.477 40 Q N 0.174 119.976 119.800 0.004 0.000 2.360 40 Q HA 0.225 4.118 4.340 -0.744 0.000 0.202 40 Q C 0.256 176.258 176.000 0.005 0.000 0.915 40 Q CA 0.050 55.855 55.803 0.004 0.000 0.943 40 Q CB 0.146 28.886 28.738 0.003 0.000 1.064 40 Q HN 0.717 nan 8.270 nan 0.000 0.511 41 Q N 1.400 121.202 119.800 0.004 0.000 2.257 41 Q HA 0.409 4.303 4.340 -0.744 0.000 0.255 41 Q C -0.679 175.324 176.000 0.005 0.000 0.920 41 Q CA -0.152 55.653 55.803 0.004 0.000 0.927 41 Q CB 1.381 30.119 28.738 0.001 0.000 1.229 41 Q HN 0.032 nan 8.270 nan 0.000 0.433 42 R N 2.420 122.924 120.500 0.007 0.000 2.343 42 R HA 0.474 4.367 4.340 -0.744 0.000 0.320 42 R C -0.895 175.411 176.300 0.009 0.000 0.956 42 R CA -0.393 55.711 56.100 0.007 0.000 0.836 42 R CB 1.121 31.426 30.300 0.009 0.000 1.151 42 R HN 0.439 nan 8.270 nan 0.000 0.450 43 L N 4.986 126.208 121.223 -0.002 0.000 2.317 43 L HA 0.588 4.481 4.340 -0.744 0.000 0.281 43 L C -0.394 176.475 176.870 -0.002 0.000 1.024 43 L CA -0.750 54.090 54.840 -0.001 0.000 0.810 43 L CB 1.560 43.603 42.059 -0.026 0.000 1.240 43 L HN 0.482 nan 8.230 nan 0.000 0.427 44 I N 2.831 123.428 120.570 0.045 0.000 2.509 44 I HA 0.454 4.177 4.170 -0.744 0.000 0.293 44 I C -1.338 174.863 176.117 0.141 0.000 1.020 44 I CA -0.716 60.614 61.300 0.052 0.000 1.088 44 I CB 2.101 40.127 38.000 0.043 0.000 1.267 44 I HN 0.408 nan 8.210 nan 0.000 0.430 45 Y N 4.804 125.055 120.300 -0.082 0.000 2.521 45 Y HA 0.550 4.621 4.550 -0.799 0.000 0.332 45 Y C 0.202 176.067 175.900 -0.058 0.000 1.121 45 Y CA -0.548 57.515 58.100 -0.061 0.000 1.037 45 Y CB 1.974 40.361 38.460 -0.122 0.000 1.330 45 Y HN 0.756 nan 8.280 nan 0.000 0.452 46 A N 2.972 125.409 122.820 -0.639 0.000 2.872 46 A HA 0.059 3.933 4.320 -0.744 0.000 0.273 46 A C 1.589 179.061 177.584 -0.186 0.000 1.442 46 A CA 1.749 53.527 52.037 -0.431 0.000 0.801 46 A CB -2.293 16.511 19.000 -0.328 0.000 1.031 46 A HN 2.679 nan 8.150 nan 0.000 0.582 47 G N -1.569 107.141 108.800 -0.150 0.000 2.160 47 G HA2 -0.147 3.366 3.960 -0.744 0.000 0.251 47 G HA3 -0.147 3.366 3.960 -0.744 0.000 0.251 47 G C -0.068 174.797 174.900 -0.060 0.000 1.008 47 G CA 1.657 46.700 45.100 -0.095 0.000 0.724 47 G HN 2.409 nan 8.290 nan 0.000 0.514 48 K N -0.981 119.389 120.400 -0.050 0.000 2.551 48 K HA 0.546 4.419 4.320 -0.744 0.000 0.269 48 K C -0.456 176.124 176.600 -0.034 0.000 0.949 48 K CA -1.097 55.175 56.287 -0.025 0.000 0.849 48 K CB 1.186 33.689 32.500 0.005 0.000 1.411 48 K HN 0.069 nan 8.250 nan 0.000 0.432 49 Q N 2.567 122.356 119.800 -0.019 0.000 2.297 49 Q HA 0.190 4.083 4.340 -0.744 0.000 0.267 49 Q C -0.255 175.718 176.000 -0.044 0.000 1.006 49 Q CA -0.126 55.663 55.803 -0.024 0.000 0.896 49 Q CB 0.774 29.511 28.738 -0.002 0.000 1.186 49 Q HN 0.429 nan 8.270 nan 0.000 0.392 50 L N 1.712 122.868 121.223 -0.111 0.000 2.349 50 L HA 0.350 4.244 4.340 -0.744 0.000 0.275 50 L C 0.356 177.241 176.870 0.026 0.000 1.115 50 L CA -0.615 54.110 54.840 -0.191 0.000 0.820 50 L CB 0.719 42.563 42.059 -0.359 0.000 1.135 50 L HN 0.611 nan 8.230 nan 0.000 0.445 51 A N 1.827 124.759 122.820 0.188 0.000 2.366 51 A HA 0.151 4.025 4.320 -0.744 0.000 0.272 51 A C 0.746 178.413 177.584 0.139 0.000 1.135 51 A CA -0.573 51.558 52.037 0.156 0.000 0.804 51 A CB 0.274 19.377 19.000 0.171 0.000 1.064 51 A HN 0.827 nan 8.150 nan 0.000 0.499 52 D N 1.402 121.850 120.400 0.080 0.000 2.190 52 D HA -0.181 4.013 4.640 -0.744 0.000 0.200 52 D C 1.093 177.430 176.300 0.061 0.000 0.992 52 D CA 2.042 56.077 54.000 0.060 0.000 0.854 52 D CB 0.050 40.872 40.800 0.037 0.000 0.936 52 D HN 0.800 nan 8.370 nan 0.000 0.462 53 D N -0.199 120.238 120.400 0.061 0.000 2.350 53 D HA -0.034 4.160 4.640 -0.744 0.000 0.213 53 D C 0.477 176.801 176.300 0.040 0.000 1.031 53 D CA 0.136 54.162 54.000 0.043 0.000 0.861 53 D CB 0.001 40.818 40.800 0.027 0.000 0.926 53 D HN 0.048 nan 8.370 nan 0.000 0.520 54 K N 0.364 120.807 120.400 0.072 0.000 2.090 54 K HA 0.361 4.235 4.320 -0.744 0.000 0.250 54 K C 0.535 177.175 176.600 0.066 0.000 1.004 54 K CA -0.404 55.902 56.287 0.031 0.000 0.919 54 K CB 1.101 33.586 32.500 -0.025 0.000 1.045 54 K HN 0.129 nan 8.250 nan 0.000 0.471 55 T N -2.508 112.053 114.554 0.012 0.000 2.944 55 T HA 0.371 4.275 4.350 -0.744 0.000 0.284 55 T C 1.169 175.923 174.700 0.090 0.000 1.010 55 T CA -0.543 61.580 62.100 0.038 0.000 1.025 55 T CB 1.642 70.511 68.868 0.001 0.000 1.079 55 T HN 0.526 nan 8.240 nan 0.000 0.516 56 A N 0.828 123.692 122.820 0.074 0.000 1.902 56 A HA -0.050 3.824 4.320 -0.744 0.000 0.217 56 A C 2.330 179.949 177.584 0.057 0.000 1.181 56 A CA 1.819 53.896 52.037 0.067 0.000 0.623 56 A CB -0.927 18.071 19.000 -0.002 0.000 0.818 56 A HN 0.956 nan 8.150 nan 0.000 0.443 57 K N -0.496 119.917 120.400 0.021 0.000 2.063 57 K HA -0.209 3.665 4.320 -0.744 0.000 0.208 57 K C 1.366 177.961 176.600 -0.009 0.000 1.048 57 K CA 1.683 57.974 56.287 0.007 0.000 0.928 57 K CB -0.231 32.266 32.500 -0.005 0.000 0.713 57 K HN 0.386 nan 8.250 nan 0.000 0.442 58 D N -0.305 120.058 120.400 -0.062 0.000 2.149 58 D HA -0.183 4.011 4.640 -0.744 0.000 0.198 58 D C 1.209 177.376 176.300 -0.221 0.000 0.990 58 D CA 1.318 55.210 54.000 -0.180 0.000 0.839 58 D CB -0.159 40.446 40.800 -0.326 0.000 0.948 58 D HN 0.332 nan 8.370 nan 0.000 0.460 59 Y N -0.454 119.874 120.300 0.048 0.000 2.466 59 Y HA 0.135 4.248 4.550 -0.728 0.000 0.272 59 Y C 1.578 177.567 175.900 0.147 0.000 1.169 59 Y CA 0.412 58.579 58.100 0.111 0.000 1.285 59 Y CB -1.039 37.501 38.460 0.132 0.000 1.078 59 Y HN 0.102 nan 8.280 nan 0.000 0.523 60 N N 0.633 119.434 118.700 0.169 0.000 2.735 60 N HA -0.243 4.050 4.740 -0.744 0.000 0.248 60 N C 0.095 175.691 175.510 0.144 0.000 1.083 60 N CA 0.926 54.059 53.050 0.137 0.000 0.703 60 N CB -2.581 35.989 38.487 0.138 0.000 1.005 60 N HN 0.413 nan 8.380 nan 0.000 0.550 61 I N 0.030 120.623 120.570 0.039 0.000 2.692 61 I HA 0.225 3.948 4.170 -0.744 0.000 0.284 61 I C 0.835 176.920 176.117 -0.054 0.000 1.159 61 I CA 0.281 61.481 61.300 -0.166 0.000 1.423 61 I CB 0.772 38.562 38.000 -0.350 0.000 1.380 61 I HN 0.544 nan 8.210 nan 0.000 0.580 62 E N 3.251 123.431 120.200 -0.033 0.000 2.393 62 E HA 0.451 4.354 4.350 -0.744 0.000 0.265 62 E C -0.263 176.329 176.600 -0.014 0.000 0.941 62 E CA -1.138 55.261 56.400 -0.002 0.000 0.801 62 E CB 1.113 30.835 29.700 0.036 0.000 1.313 62 E HN 0.662 nan 8.360 nan 0.000 0.435 63 G N -0.636 108.161 108.800 -0.004 0.000 2.305 63 G HA2 0.302 3.816 3.960 -0.744 0.000 0.243 63 G HA3 0.302 3.816 3.960 -0.744 0.000 0.243 63 G C 0.876 175.777 174.900 0.002 0.000 1.288 63 G CA 0.498 45.594 45.100 -0.006 0.000 0.901 63 G HN 0.740 nan 8.290 nan 0.000 0.516 64 G N 1.250 110.047 108.800 -0.004 0.000 2.179 64 G HA2 -0.278 3.236 3.960 -0.744 0.000 0.260 64 G HA3 -0.278 3.236 3.960 -0.744 0.000 0.260 64 G C 0.813 175.724 174.900 0.018 0.000 0.977 64 G CA 0.495 45.598 45.100 0.005 0.000 0.641 64 G HN 1.135 nan 8.290 nan 0.000 0.533 65 S N -0.514 115.196 115.700 0.016 0.000 2.568 65 S HA 0.420 4.444 4.470 -0.744 0.000 0.282 65 S C 0.509 175.131 174.600 0.036 0.000 1.338 65 S CA 0.131 58.367 58.200 0.060 0.000 1.045 65 S CB 1.841 65.017 63.200 -0.040 0.000 0.873 65 S HN 0.734 nan 8.310 nan 0.000 0.516 66 V N 4.487 124.468 119.914 0.112 0.000 2.384 66 V HA 0.403 4.076 4.120 -0.744 0.000 0.287 66 V C -0.411 175.750 176.094 0.110 0.000 1.020 66 V CA -0.638 61.685 62.300 0.039 0.000 0.850 66 V CB 1.208 33.038 31.823 0.013 0.000 0.987 66 V HN 0.574 nan 8.190 nan 0.000 0.436 67 L N 4.405 125.633 121.223 0.007 0.000 2.334 67 L HA 0.605 4.499 4.340 -0.744 0.000 0.272 67 L C -0.359 176.488 176.870 -0.039 0.000 1.020 67 L CA -0.286 54.600 54.840 0.076 0.000 0.812 67 L CB 1.556 43.607 42.059 -0.014 0.000 1.264 67 L HN 0.601 nan 8.230 nan 0.000 0.439 68 H N 1.584 120.677 119.070 0.038 0.000 2.472 68 H HA 0.611 5.191 4.556 0.039 0.000 0.338 68 H C -0.950 174.381 175.328 0.004 0.000 1.133 68 H CA -0.534 55.524 56.048 0.016 0.000 1.216 68 H CB 1.699 31.467 29.762 0.011 0.000 1.497 68 H HN 0.346 nan 8.280 nan 0.000 0.500 69 L N 3.703 124.977 121.223 0.086 0.000 2.307 69 L HA 0.542 4.436 4.340 -0.744 0.000 0.284 69 L C -1.252 175.650 176.870 0.054 0.000 1.023 69 L CA -0.468 54.401 54.840 0.048 0.000 0.810 69 L CB 1.001 43.069 42.059 0.014 0.000 1.231 69 L HN 0.443 nan 8.230 nan 0.000 0.423 70 V N 5.832 125.769 119.914 0.039 0.000 2.540 70 V HA 0.408 4.082 4.120 -0.744 0.000 0.302 70 V C -0.404 175.701 176.094 0.017 0.000 1.035 70 V CA -0.759 61.558 62.300 0.028 0.000 0.873 70 V CB 1.821 33.658 31.823 0.023 0.000 0.992 70 V HN 0.533 nan 8.190 nan 0.000 0.428 71 L N 4.079 125.310 121.223 0.013 0.000 2.331 71 L HA 0.693 4.587 4.340 -0.744 0.000 0.278 71 L C 0.464 177.338 176.870 0.008 0.000 1.106 71 L CA 0.365 55.210 54.840 0.009 0.000 0.824 71 L CB 1.143 43.207 42.059 0.007 0.000 1.142 71 L HN 0.855 nan 8.230 nan 0.000 0.443 72 A N 5.321 128.145 122.820 0.007 0.000 2.872 72 A HA 0.679 4.552 4.320 -0.744 0.000 0.305 72 A C -1.215 176.372 177.584 0.005 0.000 1.171 72 A CA -0.228 51.812 52.037 0.006 0.000 0.782 72 A CB 0.342 19.346 19.000 0.006 0.000 1.329 72 A HN 0.481 nan 8.150 nan 0.000 0.432 73 L N 0.000 121.226 121.223 0.005 0.000 2.949 73 L HA 0.000 3.894 4.340 -0.744 0.000 0.249 73 L CA 0.000 54.843 54.840 0.004 0.000 0.813 73 L CB 0.000 42.062 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502