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 2ww9_1_N DATA FIRST_RESID 1 DATA SEQUENCE MAGVKAYELR TKSKEQLASQ LVDLKKELAE LKVQKLSRPS LPKIKTVRKS DATA SEQUENCE IACVLTVINE QQREAVRQL 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 0.000 176.308 176.300 0.014 0.000 0.000 1 M CA 0.000 55.310 55.300 0.017 0.000 0.000 1 M CB 0.000 32.611 32.600 0.018 0.000 0.000 2 A N 2.622 125.451 122.820 0.016 0.000 2.650 2 A HA 0.584 4.904 4.320 -0.000 0.000 0.320 2 A C 0.717 178.309 177.584 0.013 0.000 1.466 2 A CA 0.734 52.779 52.037 0.013 0.000 1.099 2 A CB -1.189 17.819 19.000 0.014 0.000 1.136 2 A HN 1.416 nan 8.150 nan 0.000 0.532 3 G N 0.116 108.922 108.800 0.009 0.000 2.829 3 G HA2 0.257 4.217 3.960 -0.000 0.000 0.628 3 G HA3 0.257 4.217 3.960 -0.000 0.000 0.628 3 G C -0.154 174.749 174.900 0.005 0.000 1.412 3 G CA -0.230 44.873 45.100 0.005 0.000 0.864 3 G HN 2.152 nan 8.290 nan 0.000 0.544 4 V N -0.098 119.813 119.914 -0.005 0.000 2.917 4 V HA 0.201 4.321 4.120 -0.000 0.000 0.407 4 V C 0.124 176.201 176.094 -0.029 0.000 0.677 4 V CA 1.228 63.519 62.300 -0.015 0.000 1.921 4 V CB -0.683 31.133 31.823 -0.011 0.000 2.427 4 V HN 2.954 nan 8.190 nan 0.000 0.481 5 K N 1.976 122.346 120.400 -0.050 0.000 7.484 5 K HA 0.016 4.336 4.320 -0.000 0.000 0.590 5 K C 0.362 176.879 176.600 -0.138 0.000 2.588 5 K CA 1.474 57.703 56.287 -0.098 0.000 2.018 5 K CB -0.774 31.668 32.500 -0.098 0.000 2.133 5 K HN 1.903 nan 8.250 nan 0.000 0.239 6 A N 2.916 125.545 122.820 -0.319 0.000 2.340 6 A HA 0.273 4.593 4.320 -0.000 0.000 0.213 6 A C 0.991 178.297 177.584 -0.463 0.000 1.299 6 A CA 0.213 51.999 52.037 -0.419 0.000 0.994 6 A CB -0.001 18.653 19.000 -0.577 0.000 1.132 6 A HN 0.668 nan 8.150 nan 0.000 0.519 7 Y N -0.208 120.092 120.300 -0.000 0.000 2.490 7 Y HA 0.066 4.616 4.550 -0.000 0.000 0.285 7 Y C 2.269 178.169 175.900 -0.000 0.000 1.117 7 Y CA 0.999 59.099 58.100 -0.000 0.000 1.262 7 Y CB 0.280 38.740 38.460 -0.000 0.000 1.043 7 Y HN 0.405 nan 8.280 nan 0.000 0.553 8 E N 0.718 120.967 120.200 0.081 0.000 2.072 8 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 8 E C 2.008 178.618 176.600 0.017 0.000 0.982 8 E CA 0.967 57.396 56.400 0.049 0.000 0.803 8 E CB -0.312 29.406 29.700 0.030 0.000 0.755 8 E HN 0.233 nan 8.360 nan 0.000 0.453 9 L N 0.398 121.610 121.223 -0.018 0.000 2.044 9 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 9 L C 2.328 179.187 176.870 -0.019 0.000 1.075 9 L CA 1.530 56.354 54.840 -0.027 0.000 0.747 9 L CB -0.685 41.340 42.059 -0.056 0.000 0.903 9 L HN 0.142 nan 8.230 nan 0.000 0.435 10 R N -1.101 119.386 120.500 -0.023 0.000 2.193 10 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 10 R C 1.724 178.030 176.300 0.009 0.000 1.055 10 R CA 1.404 57.495 56.100 -0.014 0.000 0.995 10 R CB -0.376 29.909 30.300 -0.024 0.000 0.893 10 R HN 0.187 nan 8.270 nan 0.000 0.459 11 T N -0.980 113.588 114.554 0.023 0.000 3.084 11 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 11 T C -0.118 174.594 174.700 0.020 0.000 1.008 11 T CA -0.425 61.691 62.100 0.027 0.000 0.900 11 T CB -0.073 68.821 68.868 0.044 0.000 1.084 11 T HN 0.083 nan 8.240 nan 0.000 0.538 12 K N 1.467 121.876 120.400 0.014 0.000 2.270 12 K HA 0.319 4.639 4.320 -0.000 0.000 0.276 12 K C -0.512 176.093 176.600 0.007 0.000 1.023 12 K CA -0.141 56.152 56.287 0.011 0.000 0.955 12 K CB 0.651 33.156 32.500 0.007 0.000 0.975 12 K HN 0.080 nan 8.250 nan 0.000 0.471 13 S N 3.276 118.980 115.700 0.007 0.000 2.461 13 S HA 0.297 4.767 4.470 -0.000 0.000 0.322 13 S C -0.324 174.278 174.600 0.004 0.000 1.063 13 S CA -0.432 57.770 58.200 0.005 0.000 1.120 13 S CB 0.030 63.233 63.200 0.006 0.000 0.968 13 S HN 0.889 nan 8.310 nan 0.000 0.467 14 K N 2.578 122.979 120.400 0.002 0.000 1.218 14 K HA -0.033 4.287 4.320 -0.000 0.000 0.075 14 K C 0.622 177.222 176.600 -0.000 0.000 2.419 14 K CA 0.011 56.298 56.287 0.001 0.000 1.018 14 K CB -0.863 31.638 32.500 0.001 0.000 2.696 14 K HN 0.399 nan 8.250 nan 0.000 0.337 15 E N 2.338 122.538 120.200 0.001 0.000 2.106 15 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 15 E C 1.919 178.519 176.600 0.000 0.000 0.984 15 E CA 1.817 58.217 56.400 0.000 0.000 0.806 15 E CB -0.035 29.665 29.700 0.001 0.000 0.750 15 E HN 0.385 nan 8.360 nan 0.000 0.458 16 Q N 0.108 119.908 119.800 0.001 0.000 2.084 16 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 16 Q C 2.155 178.155 176.000 -0.000 0.000 0.978 16 Q CA 0.851 56.654 55.803 0.001 0.000 0.844 16 Q CB -0.164 28.575 28.738 0.002 0.000 0.898 16 Q HN 0.261 nan 8.270 nan 0.000 0.426 17 L N 0.483 121.706 121.223 -0.001 0.000 2.056 17 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 17 L C 2.150 179.018 176.870 -0.004 0.000 1.078 17 L CA 1.742 56.580 54.840 -0.003 0.000 0.749 17 L CB -0.869 41.187 42.059 -0.004 0.000 0.901 17 L HN 0.180 nan 8.230 nan 0.000 0.433 18 A N -1.068 121.750 122.820 -0.003 0.000 1.930 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 18 A C 2.516 180.098 177.584 -0.003 0.000 1.175 18 A CA 1.828 53.863 52.037 -0.003 0.000 0.627 18 A CB -0.739 18.259 19.000 -0.003 0.000 0.815 18 A HN 0.512 nan 8.150 nan 0.000 0.443 19 S N -1.133 114.566 115.700 -0.002 0.000 2.383 19 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 19 S C 2.186 176.784 174.600 -0.002 0.000 1.026 19 S CA 1.381 59.580 58.200 -0.002 0.000 0.981 19 S CB -0.332 62.867 63.200 -0.001 0.000 0.818 19 S HN 0.587 nan 8.310 nan 0.000 0.472 20 Q N 0.212 120.011 119.800 -0.002 0.000 2.119 20 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 20 Q C 2.192 178.190 176.000 -0.004 0.000 0.972 20 Q CA 0.896 56.697 55.803 -0.003 0.000 0.847 20 Q CB -0.556 28.180 28.738 -0.003 0.000 0.903 20 Q HN 0.466 nan 8.270 nan 0.000 0.433 21 L N 0.129 121.349 121.223 -0.005 0.000 2.093 21 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 21 L C 2.190 179.057 176.870 -0.005 0.000 1.085 21 L CA 1.184 56.020 54.840 -0.006 0.000 0.755 21 L CB -0.511 41.544 42.059 -0.007 0.000 0.904 21 L HN 0.015 nan 8.230 nan 0.000 0.435 22 V N -1.130 118.782 119.914 -0.004 0.000 3.041 22 V HA -0.152 3.968 4.120 -0.000 0.000 0.260 22 V C 1.207 177.300 176.094 -0.003 0.000 1.105 22 V CA 1.771 64.069 62.300 -0.004 0.000 1.125 22 V CB -0.344 31.477 31.823 -0.003 0.000 0.730 22 V HN 0.506 nan 8.190 nan 0.000 0.479 23 D N -0.933 119.465 120.400 -0.003 0.000 2.379 23 D HA 0.168 4.808 4.640 -0.000 0.000 0.208 23 D C 1.682 177.980 176.300 -0.003 0.000 1.065 23 D CA 0.284 54.282 54.000 -0.003 0.000 0.848 23 D CB 0.300 41.099 40.800 -0.002 0.000 0.949 23 D HN 0.394 nan 8.370 nan 0.000 0.509 24 L N 0.105 121.325 121.223 -0.004 0.000 2.477 24 L HA 0.149 4.489 4.340 -0.000 0.000 0.220 24 L C 2.072 178.939 176.870 -0.005 0.000 1.106 24 L CA 0.539 55.376 54.840 -0.005 0.000 0.851 24 L CB 0.134 42.189 42.059 -0.006 0.000 0.994 24 L HN -0.092 nan 8.230 nan 0.000 0.462 25 K N 0.403 120.800 120.400 -0.005 0.000 2.356 25 K HA -0.025 4.295 4.320 -0.000 0.000 0.195 25 K C 1.753 178.351 176.600 -0.004 0.000 1.037 25 K CA 0.462 56.746 56.287 -0.004 0.000 1.014 25 K CB 0.378 32.875 32.500 -0.005 0.000 0.815 25 K HN 0.132 nan 8.250 nan 0.000 0.507 26 K N 0.464 120.862 120.400 -0.003 0.000 2.305 26 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 26 K C 1.495 178.093 176.600 -0.003 0.000 1.047 26 K CA 0.695 56.980 56.287 -0.003 0.000 0.976 26 K CB 0.284 32.782 32.500 -0.002 0.000 0.765 26 K HN 0.195 nan 8.250 nan 0.000 0.474 27 E N 0.503 120.702 120.200 -0.003 0.000 2.072 27 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 27 E C 1.517 178.116 176.600 -0.003 0.000 0.985 27 E CA 0.887 57.285 56.400 -0.003 0.000 0.801 27 E CB 0.091 29.789 29.700 -0.003 0.000 0.750 27 E HN 0.078 nan 8.360 nan 0.000 0.452 28 L N 0.000 121.221 121.223 -0.003 0.000 2.341 28 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 28 L C 2.006 178.874 176.870 -0.003 0.000 1.115 28 L CA 0.951 55.789 54.840 -0.003 0.000 0.820 28 L CB -0.155 41.902 42.059 -0.004 0.000 0.944 28 L HN 0.031 nan 8.230 nan 0.000 0.452 29 A N -1.691 121.128 122.820 -0.003 0.000 2.147 29 A HA -0.020 4.300 4.320 -0.000 0.000 0.211 29 A C 2.216 179.799 177.584 -0.002 0.000 1.160 29 A CA 0.429 52.464 52.037 -0.002 0.000 0.781 29 A CB -0.176 18.823 19.000 -0.002 0.000 0.842 29 A HN 0.287 nan 8.150 nan 0.000 0.475 30 E N -0.280 119.919 120.200 -0.002 0.000 2.112 30 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 30 E C 0.444 177.043 176.600 -0.002 0.000 0.979 30 E CA 0.759 57.158 56.400 -0.002 0.000 0.814 30 E CB -0.014 29.685 29.700 -0.002 0.000 0.762 30 E HN 0.393 nan 8.360 nan 0.000 0.460 31 L N 1.504 122.726 121.223 -0.002 0.000 2.928 31 L HA 0.265 4.605 4.340 -0.000 0.000 0.236 31 L C -0.693 176.176 176.870 -0.002 0.000 1.290 31 L CA 0.324 55.163 54.840 -0.002 0.000 1.099 31 L CB -0.266 41.792 42.059 -0.002 0.000 1.437 31 L HN -0.163 nan 8.230 nan 0.000 0.493 32 K N -0.814 119.585 120.400 -0.002 0.000 2.542 32 K HA 0.669 4.989 4.320 -0.000 0.000 0.259 32 K C -1.536 175.063 176.600 -0.002 0.000 0.932 32 K CA -0.714 55.571 56.287 -0.002 0.000 0.820 32 K CB 2.969 35.467 32.500 -0.002 0.000 1.345 32 K HN -0.104 nan 8.250 nan 0.000 0.432 33 V N -0.166 119.747 119.914 -0.002 0.000 2.823 33 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 33 V C -1.338 174.755 176.094 -0.001 0.000 1.072 33 V CA -0.605 61.694 62.300 -0.002 0.000 0.937 33 V CB 1.870 33.692 31.823 -0.002 0.000 1.013 33 V HN 0.785 nan 8.190 nan 0.000 0.430 34 Q N 3.399 123.198 119.800 -0.001 0.000 2.290 34 Q HA 0.507 4.847 4.340 -0.000 0.000 0.269 34 Q C -0.323 175.676 176.000 -0.001 0.000 1.016 34 Q CA -0.629 55.173 55.803 -0.001 0.000 0.754 34 Q CB 1.743 30.480 28.738 -0.001 0.000 1.247 34 Q HN 0.900 nan 8.270 nan 0.000 0.451 35 K N 2.265 122.664 120.400 -0.001 0.000 3.584 35 K HA -0.156 4.164 4.320 -0.000 0.000 0.300 35 K C -0.027 176.572 176.600 -0.002 0.000 1.285 35 K CA 1.434 57.720 56.287 -0.001 0.000 1.008 35 K CB -1.322 31.177 32.500 -0.001 0.000 1.271 35 K HN 0.777 nan 8.250 nan 0.000 0.447 36 L N 0.337 121.559 121.223 -0.002 0.000 2.913 36 L HA 0.210 4.550 4.340 -0.000 0.000 0.283 36 L C 0.725 177.594 176.870 -0.001 0.000 1.336 36 L CA 0.531 55.370 54.840 -0.002 0.000 0.815 36 L CB 0.953 43.011 42.059 -0.002 0.000 1.188 36 L HN 0.321 nan 8.230 nan 0.000 0.551 37 S N 0.173 115.872 115.700 -0.001 0.000 1.564 37 S HA -0.096 4.374 4.470 -0.000 0.000 0.244 37 S C 0.175 174.774 174.600 -0.001 0.000 0.603 37 S CA -0.130 58.069 58.200 -0.001 0.000 0.972 37 S CB -0.301 62.898 63.200 -0.001 0.000 0.815 37 S HN 0.519 nan 8.310 nan 0.000 0.483 38 R N 2.424 122.923 120.500 -0.001 0.000 2.404 38 R HA 0.811 5.151 4.340 -0.000 0.000 0.291 38 R C -2.208 174.091 176.300 -0.001 0.000 1.025 38 R CA -0.891 55.209 56.100 -0.001 0.000 0.991 38 R CB 0.955 31.254 30.300 -0.001 0.000 1.053 38 R HN 0.334 nan 8.270 nan 0.000 0.479 39 P HA 0.156 nan 4.420 nan 0.000 0.196 39 P C 0.885 178.184 177.300 -0.001 0.000 0.878 39 P CA -0.055 63.044 63.100 -0.001 0.000 0.912 39 P CB -0.151 31.548 31.700 -0.002 0.000 1.102 40 S N -0.865 114.834 115.700 -0.002 0.000 2.368 40 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 40 S C 1.161 175.760 174.600 -0.002 0.000 1.030 40 S CA 0.613 58.812 58.200 -0.002 0.000 0.999 40 S CB -0.701 62.497 63.200 -0.002 0.000 0.844 40 S HN -0.009 nan 8.310 nan 0.000 0.459 41 L N 1.305 122.527 121.223 -0.003 0.000 2.479 41 L HA 0.289 4.629 4.340 -0.000 0.000 0.249 41 L C -1.417 175.451 176.870 -0.003 0.000 1.178 41 L CA -1.300 53.538 54.840 -0.003 0.000 0.811 41 L CB -0.434 41.623 42.059 -0.003 0.000 1.187 41 L HN 0.025 nan 8.230 nan 0.000 0.480 42 P HA -0.133 nan 4.420 nan 0.000 0.219 42 P C 1.344 178.641 177.300 -0.005 0.000 1.146 42 P CA 1.173 64.270 63.100 -0.004 0.000 0.808 42 P CB 0.211 31.909 31.700 -0.003 0.000 0.779 43 K N -0.099 120.298 120.400 -0.004 0.000 2.057 43 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 43 K C 1.931 178.528 176.600 -0.006 0.000 1.050 43 K CA 1.110 57.394 56.287 -0.005 0.000 0.935 43 K CB -0.465 32.032 32.500 -0.004 0.000 0.715 43 K HN 0.050 nan 8.250 nan 0.000 0.439 44 I N 1.156 121.723 120.570 -0.005 0.000 2.226 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 44 I C 2.562 178.676 176.117 -0.006 0.000 1.100 44 I CA 1.204 62.501 61.300 -0.005 0.000 1.374 44 I CB -0.206 37.791 38.000 -0.004 0.000 1.057 44 I HN 0.218 nan 8.210 nan 0.000 0.413 45 K N 0.565 120.962 120.400 -0.006 0.000 2.025 45 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 45 K C 2.075 178.670 176.600 -0.008 0.000 1.049 45 K CA 1.852 58.136 56.287 -0.006 0.000 0.933 45 K CB -0.052 32.445 32.500 -0.006 0.000 0.714 45 K HN 0.193 nan 8.250 nan 0.000 0.438 46 T N 0.518 115.066 114.554 -0.009 0.000 2.777 46 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 46 T C 1.769 176.461 174.700 -0.013 0.000 1.040 46 T CA 1.286 63.379 62.100 -0.012 0.000 1.141 46 T CB 0.041 68.901 68.868 -0.012 0.000 0.868 46 T HN 0.008 nan 8.240 nan 0.000 0.444 47 V N 1.504 121.411 119.914 -0.011 0.000 2.719 47 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 47 V C 2.554 178.642 176.094 -0.010 0.000 1.065 47 V CA 1.010 63.303 62.300 -0.011 0.000 1.086 47 V CB -0.580 31.237 31.823 -0.009 0.000 0.700 47 V HN 0.349 nan 8.190 nan 0.000 0.467 48 R N 1.122 121.616 120.500 -0.009 0.000 2.081 48 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 48 R C 1.738 178.032 176.300 -0.010 0.000 1.131 48 R CA 1.608 57.703 56.100 -0.008 0.000 0.960 48 R CB -0.024 30.272 30.300 -0.007 0.000 0.856 48 R HN 0.393 nan 8.270 nan 0.000 0.436 49 K N -0.505 119.888 120.400 -0.011 0.000 2.397 49 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 49 K C 1.200 177.790 176.600 -0.016 0.000 1.022 49 K CA 0.014 56.294 56.287 -0.013 0.000 1.141 49 K CB 0.679 33.172 32.500 -0.012 0.000 0.857 49 K HN -0.001 nan 8.250 nan 0.000 0.514 50 S N 0.323 116.013 115.700 -0.017 0.000 2.483 50 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 50 S C 1.643 176.232 174.600 -0.018 0.000 1.030 50 S CA 0.049 58.236 58.200 -0.021 0.000 0.925 50 S CB 0.162 63.349 63.200 -0.022 0.000 0.795 50 S HN 0.191 nan 8.310 nan 0.000 0.511 51 I N 1.855 122.416 120.570 -0.014 0.000 2.252 51 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 51 I C 2.749 178.859 176.117 -0.012 0.000 1.102 51 I CA 1.203 62.496 61.300 -0.012 0.000 1.385 51 I CB -0.375 37.619 38.000 -0.009 0.000 1.064 51 I HN 0.359 nan 8.210 nan 0.000 0.414 52 A N -0.478 122.335 122.820 -0.012 0.000 1.873 52 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 52 A C 2.487 180.063 177.584 -0.014 0.000 1.186 52 A CA 1.837 53.867 52.037 -0.011 0.000 0.616 52 A CB -1.326 17.668 19.000 -0.011 0.000 0.823 52 A HN 0.593 nan 8.150 nan 0.000 0.442 53 C N -0.453 118.836 119.300 -0.017 0.000 2.450 53 C HA 0.066 4.526 4.460 -0.000 0.000 0.279 53 C C 2.430 177.406 174.990 -0.022 0.000 1.335 53 C CA 1.450 60.455 59.018 -0.021 0.000 1.749 53 C CB -1.057 26.666 27.740 -0.028 0.000 1.963 53 C HN 0.714 nan 8.230 nan 0.000 0.501 54 V N -1.726 118.176 119.914 -0.021 0.000 3.578 54 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 54 V C 1.523 177.609 176.094 -0.014 0.000 1.376 54 V CA 0.862 63.151 62.300 -0.020 0.000 1.083 54 V CB -0.612 31.198 31.823 -0.022 0.000 0.911 54 V HN 0.483 nan 8.190 nan 0.000 0.433 55 L N 1.511 122.727 121.223 -0.012 0.000 2.418 55 L HA 0.016 4.356 4.340 -0.000 0.000 0.218 55 L C 2.813 179.678 176.870 -0.009 0.000 1.125 55 L CA 1.505 56.339 54.840 -0.009 0.000 0.835 55 L CB -0.246 41.808 42.059 -0.008 0.000 0.953 55 L HN 0.634 nan 8.230 nan 0.000 0.454 56 T N -3.583 110.965 114.554 -0.010 0.000 2.857 56 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 56 T C 1.780 176.474 174.700 -0.009 0.000 1.048 56 T CA 1.074 63.168 62.100 -0.009 0.000 1.139 56 T CB -0.510 68.352 68.868 -0.010 0.000 0.874 56 T HN 0.053 nan 8.240 nan 0.000 0.455 57 V N 1.517 121.424 119.914 -0.011 0.000 2.358 57 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 57 V C 2.706 178.796 176.094 -0.007 0.000 1.047 57 V CA 1.571 63.865 62.300 -0.010 0.000 1.035 57 V CB -0.623 31.191 31.823 -0.014 0.000 0.658 57 V HN 0.498 nan 8.190 nan 0.000 0.452 58 I N 0.553 121.119 120.570 -0.007 0.000 2.252 58 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 58 I C 2.109 178.223 176.117 -0.003 0.000 1.102 58 I CA 1.348 62.645 61.300 -0.005 0.000 1.385 58 I CB -0.432 37.565 38.000 -0.005 0.000 1.064 58 I HN 0.327 nan 8.210 nan 0.000 0.414 59 N N 0.301 118.999 118.700 -0.004 0.000 2.416 59 N HA -0.132 4.608 4.740 -0.000 0.000 0.177 59 N C 1.666 177.175 175.510 -0.003 0.000 1.036 59 N CA 0.636 53.684 53.050 -0.003 0.000 0.901 59 N CB -0.110 38.375 38.487 -0.003 0.000 0.976 59 N HN 0.421 nan 8.380 nan 0.000 0.444 60 E N 1.166 121.364 120.200 -0.003 0.000 2.072 60 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 60 E C 1.739 178.338 176.600 -0.001 0.000 0.982 60 E CA 0.701 57.100 56.400 -0.002 0.000 0.803 60 E CB 0.154 29.852 29.700 -0.002 0.000 0.755 60 E HN 0.525 nan 8.360 nan 0.000 0.453 61 Q N 0.085 119.885 119.800 -0.001 0.000 2.119 61 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 61 Q C 2.034 178.035 176.000 0.001 0.000 0.972 61 Q CA 1.264 57.067 55.803 0.001 0.000 0.847 61 Q CB -0.294 28.444 28.738 0.001 0.000 0.903 61 Q HN 0.298 nan 8.270 nan 0.000 0.433 62 Q N 0.435 120.235 119.800 -0.000 0.000 2.124 62 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 62 Q C 2.201 178.201 176.000 0.000 0.000 0.977 62 Q CA 1.644 57.447 55.803 -0.000 0.000 0.850 62 Q CB -0.088 28.649 28.738 -0.001 0.000 0.901 62 Q HN 0.302 nan 8.270 nan 0.000 0.429 63 R N 1.124 121.624 120.500 -0.000 0.000 2.075 63 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 63 R C 1.681 177.981 176.300 0.001 0.000 1.126 63 R CA 1.563 57.663 56.100 0.000 0.000 0.963 63 R CB -0.191 30.109 30.300 -0.000 0.000 0.858 63 R HN 0.105 nan 8.270 nan 0.000 0.435 64 E N 0.396 120.596 120.200 0.001 0.000 2.158 64 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 64 E C 1.899 178.500 176.600 0.002 0.000 0.982 64 E CA 1.218 57.619 56.400 0.002 0.000 0.823 64 E CB -0.316 29.386 29.700 0.002 0.000 0.766 64 E HN 0.481 nan 8.360 nan 0.000 0.468 65 A N 0.985 123.806 122.820 0.002 0.000 1.972 65 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 65 A C 2.452 180.037 177.584 0.001 0.000 1.169 65 A CA 1.048 53.086 52.037 0.002 0.000 0.635 65 A CB -0.429 18.572 19.000 0.002 0.000 0.810 65 A HN 0.129 nan 8.150 nan 0.000 0.446 66 V N -0.524 119.391 119.914 0.001 0.000 2.970 66 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 66 V C 2.254 178.348 176.094 0.001 0.000 1.100 66 V CA 1.763 64.063 62.300 0.001 0.000 1.122 66 V CB -0.665 31.158 31.823 0.001 0.000 0.721 66 V HN 0.628 nan 8.190 nan 0.000 0.483 67 R N -0.566 119.934 120.500 0.001 0.000 2.432 67 R HA 0.142 4.482 4.340 -0.000 0.000 0.260 67 R C 1.490 177.791 176.300 0.001 0.000 0.935 67 R CA 0.123 56.223 56.100 0.001 0.000 1.080 67 R CB 0.281 30.582 30.300 0.001 0.000 1.155 67 R HN 0.507 nan 8.270 nan 0.000 0.531 68 Q N -0.146 119.655 119.800 0.002 0.000 2.247 68 Q HA 0.271 4.611 4.340 -0.000 0.000 0.211 68 Q C -0.245 175.756 176.000 0.002 0.000 0.861 68 Q CA 0.059 55.863 55.803 0.002 0.000 0.949 68 Q CB 0.978 29.718 28.738 0.002 0.000 1.115 68 Q HN 0.211 nan 8.270 nan 0.000 0.507 69 L N 0.000 121.224 121.223 0.001 0.000 2.949 69 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 69 L CA 0.000 54.841 54.840 0.001 0.000 0.813 69 L CB 0.000 42.060 42.059 0.001 0.000 0.961 69 L HN 0.000 nan 8.230 nan 0.000 0.502