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 2aw7_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.285 177.300 -0.024 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 2 R N -0.734 119.752 120.500 -0.024 0.000 3.422 2 R HA -0.040 4.300 4.340 0.000 0.000 0.267 2 R C 0.400 176.682 176.300 -0.030 0.000 1.074 2 R CA 1.087 57.170 56.100 -0.028 0.000 0.718 2 R CB -2.437 27.845 30.300 -0.030 0.000 1.157 2 R HN 0.679 nan 8.270 nan 0.000 0.440 3 S N -0.457 115.228 115.700 -0.025 0.000 2.713 3 S HA 0.666 5.136 4.470 0.000 0.000 0.277 3 S C 0.428 175.020 174.600 -0.013 0.000 1.168 3 S CA -0.942 57.245 58.200 -0.021 0.000 0.994 3 S CB 1.406 64.596 63.200 -0.017 0.000 1.054 3 S HN 0.184 nan 8.310 nan 0.000 0.555 4 L N 0.417 121.639 121.223 -0.002 0.000 3.425 4 L HA 0.329 4.669 4.340 0.000 0.000 0.330 4 L C 0.157 177.039 176.870 0.020 0.000 1.317 4 L CA -0.033 54.814 54.840 0.011 0.000 0.940 4 L CB -0.613 41.465 42.059 0.030 0.000 1.378 4 L HN 0.871 nan 8.230 nan 0.000 0.611 5 K N -0.785 119.621 120.400 0.010 0.000 10.479 5 K HA -0.237 4.083 4.320 0.000 0.000 0.489 5 K C -0.065 176.545 176.600 0.016 0.000 0.452 5 K CA 1.840 58.134 56.287 0.012 0.000 1.755 5 K CB -0.887 31.623 32.500 0.016 0.000 0.798 5 K HN 0.022 nan 8.250 nan 0.000 1.199 6 K N 0.800 121.216 120.400 0.027 0.000 2.501 6 K HA 0.557 4.877 4.320 0.000 0.000 0.252 6 K C -0.556 176.074 176.600 0.050 0.000 0.934 6 K CA 0.041 56.347 56.287 0.031 0.000 0.797 6 K CB 2.031 34.546 32.500 0.026 0.000 1.270 6 K HN 0.863 nan 8.250 nan 0.000 0.431 7 G N 3.603 112.439 108.800 0.060 0.000 3.421 7 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 7 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 7 G C -2.495 172.486 174.900 0.134 0.000 1.056 7 G CA -0.963 44.192 45.100 0.092 0.000 0.891 7 G HN 0.345 nan 8.290 nan 0.000 0.514 8 P HA 0.714 nan 4.420 nan 0.000 0.330 8 P C -0.151 177.382 177.300 0.388 0.000 1.436 8 P CA 0.129 63.381 63.100 0.252 0.000 0.845 8 P CB 0.182 32.078 31.700 0.326 0.000 2.027 9 F N -1.087 119.041 119.950 0.296 0.000 2.654 9 F HA 0.362 4.889 4.527 0.000 0.000 0.315 9 F C -1.985 173.932 175.800 0.195 0.000 1.042 9 F CA -0.661 57.444 58.000 0.174 0.000 1.048 9 F CB 0.570 39.628 39.000 0.097 0.000 1.287 9 F HN 0.074 nan 8.300 nan 0.000 0.501 10 I N 2.876 123.315 120.570 -0.219 0.000 2.608 10 I HA 0.318 4.488 4.170 0.000 0.000 0.280 10 I C -1.202 174.682 176.117 -0.387 0.000 1.186 10 I CA -0.956 60.278 61.300 -0.110 0.000 1.081 10 I CB 1.462 39.334 38.000 -0.213 0.000 1.272 10 I HN 0.415 nan 8.210 nan 0.000 0.460 11 D N 4.832 125.065 120.400 -0.278 0.000 2.667 11 D HA -0.101 4.539 4.640 0.000 0.000 0.226 11 D C 1.233 177.191 176.300 -0.571 0.000 1.137 11 D CA -0.208 53.476 54.000 -0.528 0.000 0.855 11 D CB 1.130 41.489 40.800 -0.735 0.000 1.194 11 D HN 0.417 nan 8.370 nan 0.000 0.492 12 L N 2.317 123.246 121.223 -0.490 0.000 2.043 12 L HA -0.244 4.096 4.340 0.000 0.000 0.212 12 L C 2.063 178.876 176.870 -0.095 0.000 1.075 12 L CA 1.968 56.680 54.840 -0.215 0.000 0.752 12 L CB -1.000 41.027 42.059 -0.053 0.000 0.891 12 L HN 0.598 nan 8.230 nan 0.000 0.432 13 H N 0.686 119.757 119.070 0.002 0.000 2.296 13 H HA -0.257 4.299 4.556 0.000 0.000 0.291 13 H C 2.204 177.549 175.328 0.029 0.000 1.074 13 H CA 2.111 58.178 56.048 0.032 0.000 1.176 13 H CB -1.574 28.232 29.762 0.073 0.000 1.357 13 H HN 0.384 nan 8.280 nan 0.000 0.520 14 L N -0.230 121.059 121.223 0.110 0.000 2.042 14 L HA -0.068 4.272 4.340 0.000 0.000 0.210 14 L C 2.811 179.676 176.870 -0.009 0.000 1.076 14 L CA 1.531 56.408 54.840 0.061 0.000 0.749 14 L CB -1.492 40.605 42.059 0.064 0.000 0.893 14 L HN 0.146 nan 8.230 nan 0.000 0.432 15 L N -0.564 120.611 121.223 -0.081 0.000 2.046 15 L HA -0.204 4.136 4.340 0.000 0.000 0.208 15 L C 2.812 179.636 176.870 -0.076 0.000 1.077 15 L CA 1.481 56.248 54.840 -0.122 0.000 0.747 15 L CB -0.268 41.669 42.059 -0.203 0.000 0.896 15 L HN 0.383 nan 8.230 nan 0.000 0.432 16 K N -0.768 119.605 120.400 -0.044 0.000 2.281 16 K HA -0.184 4.136 4.320 0.000 0.000 0.203 16 K C 1.880 178.475 176.600 -0.009 0.000 1.046 16 K CA 0.999 57.273 56.287 -0.021 0.000 0.938 16 K CB 0.228 32.731 32.500 0.006 0.000 0.737 16 K HN 0.163 nan 8.250 nan 0.000 0.458 17 K N -0.242 120.158 120.400 0.001 0.000 2.214 17 K HA 0.014 4.334 4.320 0.000 0.000 0.201 17 K C 1.892 178.488 176.600 -0.005 0.000 1.049 17 K CA 0.352 56.643 56.287 0.006 0.000 0.978 17 K CB -0.521 31.994 32.500 0.026 0.000 0.842 17 K HN -0.042 nan 8.250 nan 0.000 0.474 18 V N 2.126 122.034 119.914 -0.010 0.000 2.392 18 V HA -0.217 3.903 4.120 0.000 0.000 0.249 18 V C 1.835 177.915 176.094 -0.024 0.000 1.059 18 V CA 2.136 64.427 62.300 -0.014 0.000 1.051 18 V CB -0.095 31.720 31.823 -0.015 0.000 0.658 18 V HN 0.275 nan 8.190 nan 0.000 0.455 19 E N -0.527 119.649 120.200 -0.040 0.000 2.502 19 E HA -0.053 4.297 4.350 0.000 0.000 0.194 19 E C 1.945 178.529 176.600 -0.026 0.000 1.062 19 E CA 0.445 56.820 56.400 -0.041 0.000 0.867 19 E CB -0.066 29.596 29.700 -0.062 0.000 0.888 19 E HN 0.419 nan 8.360 nan 0.000 0.510 20 K N -0.334 120.055 120.400 -0.019 0.000 2.190 20 K HA 0.213 4.534 4.320 0.000 0.000 0.202 20 K C 1.667 178.260 176.600 -0.011 0.000 1.045 20 K CA 0.925 57.204 56.287 -0.013 0.000 0.976 20 K CB -0.169 32.325 32.500 -0.009 0.000 0.849 20 K HN 0.110 nan 8.250 nan 0.000 0.468 21 A N 1.455 124.268 122.820 -0.010 0.000 2.225 21 A HA -0.042 4.278 4.320 0.000 0.000 0.215 21 A C 2.090 179.669 177.584 -0.009 0.000 1.164 21 A CA 1.002 53.033 52.037 -0.010 0.000 0.710 21 A CB -0.530 18.463 19.000 -0.013 0.000 0.780 21 A HN 0.086 nan 8.150 nan 0.000 0.473 22 V N -0.021 119.888 119.914 -0.008 0.000 2.221 22 V HA -0.344 3.776 4.120 0.000 0.000 0.244 22 V C 2.373 178.465 176.094 -0.004 0.000 1.043 22 V CA 2.351 64.648 62.300 -0.005 0.000 0.996 22 V CB -0.944 30.876 31.823 -0.006 0.000 0.636 22 V HN 0.749 nan 8.190 nan 0.000 0.454 23 E N 0.482 120.679 120.200 -0.005 0.000 2.284 23 E HA -0.207 4.143 4.350 0.000 0.000 0.200 23 E C 1.654 178.252 176.600 -0.004 0.000 1.008 23 E CA 1.366 57.763 56.400 -0.004 0.000 0.829 23 E CB -0.138 29.559 29.700 -0.005 0.000 0.744 23 E HN 0.760 nan 8.360 nan 0.000 0.491 24 S N -0.885 114.812 115.700 -0.005 0.000 2.685 24 S HA 0.342 4.812 4.470 0.000 0.000 0.240 24 S C 1.143 175.740 174.600 -0.006 0.000 0.967 24 S CA -0.100 58.097 58.200 -0.006 0.000 1.009 24 S CB 0.271 63.466 63.200 -0.007 0.000 0.776 24 S HN 0.466 nan 8.310 nan 0.000 0.467 25 G N 2.156 110.954 108.800 -0.004 0.000 2.692 25 G HA2 -0.366 3.594 3.960 0.000 0.000 0.339 25 G HA3 -0.366 3.594 3.960 0.000 0.000 0.339 25 G C -0.188 174.708 174.900 -0.007 0.000 1.226 25 G CA 1.164 46.262 45.100 -0.003 0.000 0.979 25 G HN 0.608 nan 8.290 nan 0.000 0.549 26 D N -0.205 120.189 120.400 -0.010 0.000 2.654 26 D HA 0.719 5.359 4.640 0.000 0.000 0.255 26 D C 0.541 176.827 176.300 -0.023 0.000 1.101 26 D CA 0.121 54.110 54.000 -0.019 0.000 1.116 26 D CB 1.403 42.192 40.800 -0.019 0.000 1.348 26 D HN 0.872 nan 8.370 nan 0.000 0.609 27 K N -1.611 118.768 120.400 -0.035 0.000 4.340 27 K HA 0.167 4.487 4.320 0.000 0.000 0.585 27 K C -1.228 175.338 176.600 -0.056 0.000 0.885 27 K CA -0.992 55.273 56.287 -0.036 0.000 0.862 27 K CB -0.103 32.380 32.500 -0.028 0.000 1.669 27 K HN 0.212 nan 8.250 nan 0.000 0.748 28 K N 1.995 122.364 120.400 -0.053 0.000 2.336 28 K HA 0.216 4.536 4.320 0.000 0.000 0.262 28 K C -2.121 174.426 176.600 -0.087 0.000 0.992 28 K CA -0.636 55.609 56.287 -0.069 0.000 0.927 28 K CB -0.218 32.250 32.500 -0.053 0.000 0.956 28 K HN 0.411 nan 8.250 nan 0.000 0.495 29 P HA 0.075 nan 4.420 nan 0.000 0.291 29 P C -0.058 177.195 177.300 -0.077 0.000 1.287 29 P CA -0.254 62.769 63.100 -0.128 0.000 0.767 29 P CB 0.475 32.076 31.700 -0.165 0.000 1.290 30 L N -1.515 119.671 121.223 -0.061 0.000 2.286 30 L HA 0.537 4.877 4.340 0.000 0.000 0.265 30 L C 0.888 177.750 176.870 -0.013 0.000 1.012 30 L CA -0.899 53.928 54.840 -0.023 0.000 0.818 30 L CB 1.803 43.863 42.059 0.001 0.000 1.337 30 L HN 0.273 nan 8.230 nan 0.000 0.438 31 R N 0.385 120.892 120.500 0.011 0.000 2.477 31 R HA 0.359 4.699 4.340 0.000 0.000 0.285 31 R C -0.828 175.535 176.300 0.105 0.000 1.415 31 R CA -0.117 55.988 56.100 0.009 0.000 1.446 31 R CB 0.653 30.915 30.300 -0.062 0.000 1.110 31 R HN 0.713 nan 8.270 nan 0.000 0.590 32 T N 0.948 115.582 114.554 0.133 0.000 2.923 32 T HA 0.335 4.685 4.350 0.000 0.000 0.282 32 T C 0.111 174.931 174.700 0.199 0.000 1.137 32 T CA -0.361 61.862 62.100 0.206 0.000 0.958 32 T CB 0.733 69.705 68.868 0.173 0.000 1.961 32 T HN 0.566 nan 8.240 nan 0.000 0.586 33 W N -0.010 121.351 121.300 0.102 0.000 1.671 33 W HA 0.087 4.747 4.660 0.000 0.000 0.145 33 W C -0.056 176.487 176.519 0.039 0.000 0.675 33 W CA 0.136 57.478 57.345 -0.005 0.000 0.806 33 W CB -0.555 28.890 29.460 -0.025 0.000 0.615 33 W HN 0.594 nan 8.180 nan 0.000 0.596 34 S N 2.414 118.323 115.700 0.348 0.000 2.701 34 S HA 0.238 4.708 4.470 0.000 0.000 0.317 34 S C 0.829 175.552 174.600 0.206 0.000 1.149 34 S CA -0.279 58.079 58.200 0.265 0.000 1.052 34 S CB 0.227 63.605 63.200 0.296 0.000 1.257 34 S HN 0.346 nan 8.310 nan 0.000 0.532 35 R N 1.472 122.074 120.500 0.170 0.000 2.323 35 R HA 0.183 4.523 4.340 0.000 0.000 0.198 35 R C 1.036 177.405 176.300 0.116 0.000 0.988 35 R CA 0.030 56.216 56.100 0.143 0.000 1.041 35 R CB -0.272 30.100 30.300 0.119 0.000 0.926 35 R HN 0.348 nan 8.270 nan 0.000 0.476 36 R N 1.274 121.837 120.500 0.107 0.000 2.276 36 R HA 0.051 4.391 4.340 0.000 0.000 0.203 36 R C 0.453 176.814 176.300 0.101 0.000 1.017 36 R CA 0.725 56.853 56.100 0.046 0.000 1.010 36 R CB 0.018 30.300 30.300 -0.030 0.000 0.900 36 R HN 0.350 nan 8.270 nan 0.000 0.469 37 S N -0.637 115.189 115.700 0.210 0.000 2.614 37 S HA 0.336 4.806 4.470 0.000 0.000 0.265 37 S C 0.314 175.082 174.600 0.281 0.000 1.303 37 S CA -0.768 57.625 58.200 0.321 0.000 1.000 37 S CB 1.477 64.856 63.200 0.298 0.000 0.935 37 S HN 0.060 nan 8.310 nan 0.000 0.551 38 T N 1.192 115.966 114.554 0.367 0.000 2.912 38 T HA 0.503 4.853 4.350 0.000 0.000 0.280 38 T C -0.066 174.789 174.700 0.259 0.000 0.989 38 T CA -0.794 61.434 62.100 0.214 0.000 0.995 38 T CB 0.347 69.211 68.868 -0.007 0.000 1.077 38 T HN 0.484 nan 8.240 nan 0.000 0.531 39 I N 1.751 122.348 120.570 0.046 0.000 2.331 39 I HA 0.422 4.592 4.170 0.000 0.000 0.292 39 I C -0.617 175.427 176.117 -0.121 0.000 0.998 39 I CA -0.706 60.668 61.300 0.123 0.000 1.267 39 I CB 0.082 38.186 38.000 0.173 0.000 1.386 39 I HN 0.559 nan 8.210 nan 0.000 0.476 40 F N 6.247 126.235 119.950 0.063 0.000 2.556 40 F HA 0.412 4.939 4.527 -0.000 0.000 0.327 40 F C -1.395 174.425 175.800 0.033 0.000 1.059 40 F CA -1.834 56.191 58.000 0.041 0.000 0.953 40 F CB 0.896 39.913 39.000 0.027 0.000 1.227 40 F HN 0.270 nan 8.300 nan 0.000 0.478 41 P HA -0.208 nan 4.420 nan 0.000 0.221 41 P C 0.745 178.108 177.300 0.105 0.000 1.141 41 P CA 1.313 64.482 63.100 0.115 0.000 0.794 41 P CB 0.048 31.803 31.700 0.093 0.000 0.764 42 N N -1.498 117.282 118.700 0.134 0.000 2.471 42 N HA 0.016 4.756 4.740 0.000 0.000 0.205 42 N C 0.909 176.462 175.510 0.071 0.000 1.251 42 N CA 0.571 53.667 53.050 0.078 0.000 0.843 42 N CB -0.561 37.953 38.487 0.046 0.000 1.044 42 N HN 0.129 nan 8.380 nan 0.000 0.461 43 M N -1.165 118.486 119.600 0.085 0.000 2.188 43 M HA 0.289 4.769 4.480 0.000 0.000 0.310 43 M C -0.115 176.207 176.300 0.036 0.000 0.993 43 M CA -0.235 55.101 55.300 0.061 0.000 1.127 43 M CB 0.875 33.531 32.600 0.094 0.000 1.927 43 M HN -0.091 nan 8.290 nan 0.000 0.655 44 I N 2.517 123.115 120.570 0.046 0.000 2.845 44 I HA -0.056 4.114 4.170 0.000 0.000 0.290 44 I C 1.293 177.424 176.117 0.023 0.000 1.202 44 I CA 1.129 62.449 61.300 0.034 0.000 1.406 44 I CB -0.480 37.543 38.000 0.039 0.000 1.383 44 I HN 0.715 nan 8.210 nan 0.000 0.549 45 G N 4.785 113.598 108.800 0.021 0.000 2.148 45 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 45 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 45 G C 0.290 175.190 174.900 -0.001 0.000 0.981 45 G CA -0.285 44.828 45.100 0.021 0.000 0.670 45 G HN 0.417 nan 8.290 nan 0.000 0.528 46 L N 0.099 121.310 121.223 -0.020 0.000 2.985 46 L HA 0.844 5.184 4.340 0.000 0.000 0.201 46 L C 1.163 177.959 176.870 -0.124 0.000 1.291 46 L CA 0.872 55.680 54.840 -0.052 0.000 1.141 46 L CB 0.118 42.158 42.059 -0.033 0.000 2.131 46 L HN 0.583 nan 8.230 nan 0.000 0.538 47 T N -0.774 113.692 114.554 -0.147 0.000 3.295 47 T HA 0.688 5.038 4.350 0.000 0.000 0.331 47 T C -0.735 173.870 174.700 -0.157 0.000 1.142 47 T CA -0.415 61.539 62.100 -0.244 0.000 1.078 47 T CB 1.363 70.035 68.868 -0.326 0.000 1.150 47 T HN 0.293 nan 8.240 nan 0.000 0.465 48 I N 1.796 122.279 120.570 -0.145 0.000 2.548 48 I HA 0.601 4.771 4.170 0.000 0.000 0.287 48 I C -0.061 176.023 176.117 -0.056 0.000 1.103 48 I CA -1.310 59.948 61.300 -0.069 0.000 1.049 48 I CB 2.069 40.059 38.000 -0.017 0.000 1.232 48 I HN 0.937 nan 8.210 nan 0.000 0.429 49 A N 6.863 129.662 122.820 -0.034 0.000 2.343 49 A HA 0.632 4.952 4.320 0.000 0.000 0.305 49 A C -0.270 177.339 177.584 0.041 0.000 1.308 49 A CA -0.334 51.700 52.037 -0.004 0.000 0.949 49 A CB 0.093 19.082 19.000 -0.019 0.000 1.148 49 A HN 0.450 nan 8.150 nan 0.000 0.545 50 V N 4.570 124.496 119.914 0.021 0.000 2.407 50 V HA 0.171 4.291 4.120 0.000 0.000 0.278 50 V C 0.763 176.774 176.094 -0.138 0.000 1.037 50 V CA -0.759 61.529 62.300 -0.019 0.000 0.900 50 V CB 0.981 32.840 31.823 0.059 0.000 0.983 50 V HN 0.932 nan 8.190 nan 0.000 0.459 51 H N 4.671 123.379 119.070 -0.603 0.000 2.815 51 H HA 0.151 4.707 4.556 0.000 0.000 0.350 51 H C 0.097 175.276 175.328 -0.248 0.000 1.080 51 H CA 1.145 56.709 56.048 -0.807 0.000 1.433 51 H CB 1.100 29.922 29.762 -1.567 0.000 1.432 51 H HN 0.869 nan 8.280 nan 0.000 0.592 52 N N 1.369 119.646 118.700 -0.704 0.000 3.039 52 N HA 0.114 4.854 4.740 0.000 0.000 0.231 52 N C 1.095 176.390 175.510 -0.359 0.000 1.053 52 N CA 0.380 53.237 53.050 -0.322 0.000 1.191 52 N CB 0.601 38.975 38.487 -0.189 0.000 1.597 52 N HN 0.663 nan 8.380 nan 0.000 0.585 53 G N -0.234 108.319 108.800 -0.412 0.000 2.472 53 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 53 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 53 G C 1.187 176.053 174.900 -0.056 0.000 1.484 53 G CA -0.066 44.972 45.100 -0.103 0.000 0.542 53 G HN 0.096 nan 8.290 nan 0.000 1.118 54 R N -0.757 119.683 120.500 -0.101 0.000 2.075 54 R HA 0.383 4.723 4.340 0.000 0.000 0.220 54 R C 0.890 177.198 176.300 0.013 0.000 1.118 54 R CA 0.843 56.939 56.100 -0.007 0.000 0.986 54 R CB 0.060 30.353 30.300 -0.011 0.000 0.884 54 R HN 0.199 nan 8.270 nan 0.000 0.439 55 Q N -1.065 118.685 119.800 -0.084 0.000 2.885 55 Q HA 0.286 4.626 4.340 0.000 0.000 0.353 55 Q C -1.035 174.952 176.000 -0.022 0.000 0.784 55 Q CA -0.555 55.278 55.803 0.049 0.000 0.840 55 Q CB 1.048 29.806 28.738 0.034 0.000 1.306 55 Q HN 0.318 nan 8.270 nan 0.000 0.510 56 H N 0.445 119.394 119.070 -0.202 0.000 2.488 56 H HA 0.485 5.041 4.556 0.000 0.000 0.322 56 H C -0.086 175.166 175.328 -0.125 0.000 1.078 56 H CA -0.810 55.117 56.048 -0.200 0.000 1.260 56 H CB 1.580 31.192 29.762 -0.250 0.000 1.425 56 H HN 0.226 nan 8.280 nan 0.000 0.471 57 V N 1.970 121.892 119.914 0.013 0.000 2.465 57 V HA 0.287 4.407 4.120 0.000 0.000 0.279 57 V C -2.308 173.801 176.094 0.025 0.000 1.045 57 V CA -2.446 59.864 62.300 0.018 0.000 0.938 57 V CB 1.159 32.993 31.823 0.018 0.000 0.986 57 V HN 0.611 nan 8.190 nan 0.000 0.467 58 P HA 0.276 nan 4.420 nan 0.000 0.271 58 P C -0.393 176.930 177.300 0.038 0.000 1.220 58 P CA 0.182 63.274 63.100 -0.012 0.000 0.768 58 P CB 1.518 33.209 31.700 -0.016 0.000 0.848 59 V N 1.285 121.167 119.914 -0.054 0.000 2.864 59 V HA 0.629 4.749 4.120 0.000 0.000 0.314 59 V C -1.054 174.976 176.094 -0.107 0.000 1.073 59 V CA -0.961 61.347 62.300 0.014 0.000 0.956 59 V CB 1.783 33.554 31.823 -0.087 0.000 1.023 59 V HN 0.160 nan 8.190 nan 0.000 0.435 60 F N 2.712 122.576 119.950 -0.144 0.000 2.310 60 F HA 0.503 5.030 4.527 0.000 0.000 0.365 60 F C 0.416 176.122 175.800 -0.157 0.000 1.080 60 F CA -1.068 56.862 58.000 -0.116 0.000 1.187 60 F CB 1.148 40.098 39.000 -0.084 0.000 1.465 60 F HN 0.361 nan 8.300 nan 0.000 0.496 61 V N 2.634 122.513 119.914 -0.059 0.000 2.484 61 V HA -0.128 3.992 4.120 0.000 0.000 0.276 61 V C 1.286 177.369 176.094 -0.018 0.000 0.976 61 V CA 0.892 63.139 62.300 -0.088 0.000 1.141 61 V CB -0.191 31.599 31.823 -0.055 0.000 0.975 61 V HN 0.913 nan 8.190 nan 0.000 0.466 62 T N 2.499 117.037 114.554 -0.027 0.000 3.374 62 T HA -0.100 4.250 4.350 0.000 0.000 0.212 62 T C 1.183 175.898 174.700 0.025 0.000 0.981 62 T CA 1.663 63.770 62.100 0.011 0.000 2.269 62 T CB 0.139 69.012 68.868 0.007 0.000 1.403 62 T HN 0.897 nan 8.240 nan 0.000 0.350 63 D N -1.640 118.783 120.400 0.038 0.000 1.996 63 D HA -0.010 4.630 4.640 0.000 0.000 0.613 63 D C 0.757 177.096 176.300 0.064 0.000 0.806 63 D CA 0.221 54.248 54.000 0.046 0.000 1.127 63 D CB -0.298 40.524 40.800 0.036 0.000 1.417 63 D HN 0.624 nan 8.370 nan 0.000 0.450 64 E N 0.835 121.082 120.200 0.079 0.000 2.437 64 E HA 0.164 4.514 4.350 0.000 0.000 0.189 64 E C 1.588 178.315 176.600 0.212 0.000 1.054 64 E CA 0.160 56.627 56.400 0.111 0.000 0.874 64 E CB -0.076 29.678 29.700 0.091 0.000 1.011 64 E HN 0.381 nan 8.360 nan 0.000 0.474 65 M N -1.440 118.295 119.600 0.226 0.000 2.496 65 M HA 0.247 4.727 4.480 0.000 0.000 0.330 65 M C 0.929 177.462 176.300 0.389 0.000 1.133 65 M CA -0.243 55.319 55.300 0.436 0.000 0.964 65 M CB 0.539 33.335 32.600 0.327 0.000 1.401 65 M HN 0.006 nan 8.290 nan 0.000 0.520 66 V N -1.321 118.701 119.914 0.180 0.000 2.244 66 V HA 0.062 4.182 4.120 0.000 0.000 0.244 66 V C 2.339 178.398 176.094 -0.059 0.000 1.042 66 V CA 2.141 64.467 62.300 0.044 0.000 1.006 66 V CB -2.101 29.709 31.823 -0.021 0.000 0.641 66 V HN 0.538 nan 8.190 nan 0.000 0.446 67 G N -0.033 108.677 108.800 -0.150 0.000 2.516 67 G HA2 -0.179 3.781 3.960 0.000 0.000 0.221 67 G HA3 -0.179 3.781 3.960 0.000 0.000 0.221 67 G C 0.519 175.225 174.900 -0.324 0.000 1.107 67 G CA 1.054 45.981 45.100 -0.288 0.000 0.747 67 G HN 0.759 nan 8.290 nan 0.000 0.567 68 H N -0.604 118.464 119.070 -0.004 0.000 2.509 68 H HA 0.462 5.018 4.556 0.000 0.000 0.359 68 H C 0.772 176.106 175.328 0.010 0.000 1.253 68 H CA -0.675 55.359 56.048 -0.022 0.000 1.373 68 H CB 0.998 30.732 29.762 -0.047 0.000 1.555 68 H HN -0.125 nan 8.280 nan 0.000 0.586 69 K N 0.378 120.829 120.400 0.086 0.000 2.948 69 K HA 0.099 4.419 4.320 0.000 0.000 0.323 69 K C 0.535 177.248 176.600 0.188 0.000 1.015 69 K CA -0.334 56.009 56.287 0.094 0.000 1.117 69 K CB 0.290 32.807 32.500 0.029 0.000 1.264 69 K HN 0.321 nan 8.250 nan 0.000 0.486 70 L N 0.110 121.452 121.223 0.198 0.000 3.016 70 L HA 0.278 4.618 4.340 0.000 0.000 0.267 70 L C 1.058 178.059 176.870 0.219 0.000 1.182 70 L CA 0.650 55.706 54.840 0.360 0.000 0.997 70 L CB 0.337 42.567 42.059 0.285 0.000 1.354 70 L HN 0.721 nan 8.230 nan 0.000 0.569 71 G N -1.356 107.464 108.800 0.033 0.000 2.833 71 G HA2 -0.027 3.933 3.960 0.000 0.000 0.210 71 G HA3 -0.027 3.933 3.960 0.000 0.000 0.210 71 G C 1.092 175.917 174.900 -0.125 0.000 1.139 71 G CA 0.198 45.297 45.100 -0.002 0.000 0.771 71 G HN 0.338 nan 8.290 nan 0.000 0.535 72 E N 1.070 121.041 120.200 -0.382 0.000 2.005 72 E HA -0.099 4.251 4.350 0.000 0.000 0.198 72 E C 0.596 176.977 176.600 -0.364 0.000 1.010 72 E CA 0.874 56.981 56.400 -0.488 0.000 0.825 72 E CB -0.488 28.726 29.700 -0.810 0.000 0.769 72 E HN 0.490 nan 8.360 nan 0.000 0.456 73 F N -0.032 119.911 119.950 -0.012 0.000 2.685 73 F HA 0.541 5.068 4.527 0.000 0.000 0.349 73 F C -0.008 175.795 175.800 0.006 0.000 1.294 73 F CA -0.614 57.380 58.000 -0.009 0.000 1.201 73 F CB -0.577 38.418 39.000 -0.008 0.000 1.615 73 F HN -0.029 nan 8.300 nan 0.000 0.674 74 A N 2.769 125.669 122.820 0.133 0.000 2.001 74 A HA 0.298 4.618 4.320 0.000 0.000 0.259 74 A C -2.985 174.623 177.584 0.040 0.000 1.410 74 A CA -1.010 51.082 52.037 0.091 0.000 1.208 74 A CB -0.082 18.977 19.000 0.099 0.000 1.163 74 A HN 0.234 nan 8.150 nan 0.000 0.651 75 P HA 0.125 nan 4.420 nan 0.000 0.264 75 P C 0.749 178.059 177.300 0.018 0.000 1.236 75 P CA 0.618 63.732 63.100 0.022 0.000 0.811 75 P CB 0.479 32.195 31.700 0.026 0.000 0.840 76 T N 2.648 117.213 114.554 0.018 0.000 3.113 76 T HA -0.060 4.290 4.350 0.000 0.000 0.263 76 T C 0.950 175.664 174.700 0.025 0.000 1.143 76 T CA 0.598 62.708 62.100 0.016 0.000 1.090 76 T CB -0.294 68.593 68.868 0.030 0.000 0.922 76 T HN 0.554 nan 8.240 nan 0.000 0.521 77 R N 0.500 121.021 120.500 0.034 0.000 2.985 77 R HA 0.381 4.721 4.340 0.000 0.000 0.259 77 R C -1.557 174.786 176.300 0.072 0.000 1.815 77 R CA -0.530 55.602 56.100 0.052 0.000 1.278 77 R CB -0.089 30.248 30.300 0.060 0.000 1.403 77 R HN -0.153 nan 8.270 nan 0.000 0.534 78 T N 2.695 117.288 114.554 0.065 0.000 2.799 78 T HA 0.195 4.545 4.350 0.000 0.000 0.286 78 T C -0.784 173.987 174.700 0.119 0.000 0.973 78 T CA -0.161 61.989 62.100 0.083 0.000 1.035 78 T CB 0.654 69.552 68.868 0.049 0.000 0.932 78 T HN 0.284 nan 8.240 nan 0.000 0.469 79 Y N 3.720 124.020 120.300 0.001 0.000 2.300 79 Y HA 0.434 4.984 4.550 -0.000 0.000 0.328 79 Y C 1.240 177.140 175.900 0.001 0.000 1.270 79 Y CA -0.108 57.993 58.100 0.001 0.000 1.352 79 Y CB 0.495 38.956 38.460 0.001 0.000 1.286 79 Y HN 0.734 nan 8.280 nan 0.000 0.536 80 R N 0.000 120.352 120.500 -0.246 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.020 56.100 -0.133 0.000 0.921 80 R CB 0.000 30.308 30.300 0.014 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535