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 2j7q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 2.876 122.581 119.800 -0.158 0.000 2.290 2 Q HA 0.816 5.159 4.340 0.004 0.000 0.259 2 Q C -1.292 174.488 176.000 -0.367 0.000 0.941 2 Q CA -0.781 54.860 55.803 -0.270 0.000 0.912 2 Q CB 1.596 30.153 28.738 -0.301 0.000 1.244 2 Q HN 0.680 nan 8.270 nan 0.000 0.441 3 I N -0.771 119.551 120.570 -0.413 0.000 3.002 3 I HA 0.651 4.823 4.170 0.004 0.000 0.310 3 I C -1.352 174.440 176.117 -0.541 0.000 1.087 3 I CA -1.177 59.884 61.300 -0.398 0.000 1.017 3 I CB 1.716 39.593 38.000 -0.204 0.000 1.226 3 I HN 0.390 nan 8.210 nan 0.000 0.443 4 F N 2.555 122.475 119.950 -0.049 0.000 2.495 4 F HA 0.691 5.219 4.527 0.002 0.000 0.327 4 F C -0.289 175.468 175.800 -0.071 0.000 1.103 4 F CA -0.917 57.053 58.000 -0.050 0.000 0.949 4 F CB 2.161 41.134 39.000 -0.045 0.000 1.142 4 F HN 0.110 nan 8.300 nan 0.000 0.457 5 V N 3.451 123.429 119.914 0.107 0.000 2.444 5 V HA 0.425 4.547 4.120 0.004 0.000 0.294 5 V C -0.530 175.579 176.094 0.025 0.000 1.022 5 V CA -1.101 61.215 62.300 0.027 0.000 0.850 5 V CB 1.714 33.543 31.823 0.010 0.000 0.992 5 V HN 0.640 nan 8.190 nan 0.000 0.426 6 K N 2.784 123.168 120.400 -0.027 0.000 2.292 6 K HA 0.637 4.960 4.320 0.004 0.000 0.257 6 K C 0.070 176.713 176.600 0.071 0.000 0.940 6 K CA -0.583 55.707 56.287 0.005 0.000 0.811 6 K CB 2.406 34.882 32.500 -0.039 0.000 1.120 6 K HN 0.826 nan 8.250 nan 0.000 0.428 7 T N -1.021 113.576 114.554 0.072 0.000 2.862 7 T HA 0.276 4.628 4.350 0.004 0.000 0.276 7 T C 1.386 176.139 174.700 0.089 0.000 0.974 7 T CA -0.796 61.351 62.100 0.079 0.000 0.966 7 T CB 0.568 69.465 68.868 0.048 0.000 1.072 7 T HN 0.460 nan 8.240 nan 0.000 0.538 8 L N 0.728 121.990 121.223 0.066 0.000 2.275 8 L HA 0.025 4.367 4.340 0.004 0.000 0.215 8 L C 2.561 179.450 176.870 0.032 0.000 1.119 8 L CA 1.332 56.198 54.840 0.044 0.000 0.790 8 L CB -0.551 41.521 42.059 0.021 0.000 0.919 8 L HN 0.987 nan 8.230 nan 0.000 0.443 9 T N -4.399 110.174 114.554 0.030 0.000 3.163 9 T HA 0.391 4.743 4.350 0.004 0.000 0.252 9 T C 1.258 175.972 174.700 0.022 0.000 1.056 9 T CA 0.346 62.459 62.100 0.021 0.000 0.947 9 T CB 0.779 69.657 68.868 0.017 0.000 1.016 9 T HN 0.425 nan 8.240 nan 0.000 0.554 10 G N 1.419 110.238 108.800 0.031 0.000 2.284 10 G HA2 -0.230 3.732 3.960 0.004 0.000 0.216 10 G HA3 -0.230 3.732 3.960 0.004 0.000 0.216 10 G C 0.018 174.933 174.900 0.025 0.000 1.009 10 G CA -0.145 44.971 45.100 0.027 0.000 0.625 10 G HN 0.754 nan 8.290 nan 0.000 0.501 11 K N 1.723 122.139 120.400 0.026 0.000 2.412 11 K HA 0.463 4.785 4.320 0.004 0.000 0.281 11 K C -0.602 176.016 176.600 0.030 0.000 1.027 11 K CA 0.623 56.925 56.287 0.024 0.000 0.989 11 K CB 0.229 32.743 32.500 0.024 0.000 0.935 11 K HN 0.118 nan 8.250 nan 0.000 0.475 12 T N 5.402 119.975 114.554 0.031 0.000 2.786 12 T HA 0.403 4.755 4.350 0.004 0.000 0.283 12 T C -0.194 174.551 174.700 0.075 0.000 0.992 12 T CA -0.569 61.560 62.100 0.049 0.000 0.954 12 T CB 0.454 69.341 68.868 0.032 0.000 0.934 12 T HN 0.432 nan 8.240 nan 0.000 0.440 13 I N 2.901 123.520 120.570 0.081 0.000 2.359 13 I HA 0.321 4.493 4.170 0.004 0.000 0.294 13 I C 0.460 176.629 176.117 0.086 0.000 0.987 13 I CA -0.593 60.745 61.300 0.063 0.000 1.225 13 I CB 1.612 39.630 38.000 0.031 0.000 1.366 13 I HN 0.478 nan 8.210 nan 0.000 0.466 14 T N 7.216 121.806 114.554 0.060 0.000 2.799 14 T HA 0.626 4.978 4.350 0.004 0.000 0.286 14 T C -0.237 174.412 174.700 -0.086 0.000 0.973 14 T CA -0.443 61.638 62.100 -0.032 0.000 1.035 14 T CB 0.921 69.785 68.868 -0.006 0.000 0.932 14 T HN 0.283 nan 8.240 nan 0.000 0.469 15 L N 2.410 123.540 121.223 -0.156 0.000 2.381 15 L HA 0.501 4.843 4.340 0.004 0.000 0.268 15 L C -0.110 176.672 176.870 -0.147 0.000 0.997 15 L CA -1.042 53.726 54.840 -0.119 0.000 0.818 15 L CB 2.184 44.184 42.059 -0.098 0.000 1.310 15 L HN 0.453 nan 8.230 nan 0.000 0.416 16 E N 3.040 123.178 120.200 -0.104 0.000 2.134 16 E HA 0.488 4.840 4.350 0.004 0.000 0.278 16 E C -0.808 175.745 176.600 -0.080 0.000 0.959 16 E CA -0.175 56.167 56.400 -0.097 0.000 0.783 16 E CB 2.344 32.001 29.700 -0.072 0.000 1.095 16 E HN 0.400 nan 8.360 nan 0.000 0.399 17 V N -0.134 119.729 119.914 -0.085 0.000 3.160 17 V HA 0.608 4.730 4.120 0.004 0.000 0.310 17 V C -0.461 175.596 176.094 -0.062 0.000 1.181 17 V CA -1.034 61.224 62.300 -0.070 0.000 1.047 17 V CB 2.378 34.153 31.823 -0.081 0.000 1.068 17 V HN 0.478 nan 8.190 nan 0.000 0.441 18 E N 1.142 121.313 120.200 -0.049 0.000 2.256 18 E HA 0.442 4.794 4.350 0.004 0.000 0.267 18 E C -2.336 174.240 176.600 -0.040 0.000 0.892 18 E CA -1.921 54.455 56.400 -0.042 0.000 0.775 18 E CB 2.446 32.127 29.700 -0.032 0.000 1.207 18 E HN 0.486 nan 8.360 nan 0.000 0.420 19 P HA -0.207 nan 4.420 nan 0.000 0.217 19 P C 1.145 178.430 177.300 -0.025 0.000 1.148 19 P CA 1.369 64.449 63.100 -0.034 0.000 0.828 19 P CB 0.125 31.808 31.700 -0.028 0.000 0.783 20 S N -2.674 113.013 115.700 -0.022 0.000 2.603 20 S HA 0.024 4.496 4.470 0.004 0.000 0.220 20 S C 0.538 175.129 174.600 -0.014 0.000 0.967 20 S CA -0.198 57.991 58.200 -0.018 0.000 0.920 20 S CB -0.869 62.321 63.200 -0.017 0.000 0.773 20 S HN 0.011 nan 8.310 nan 0.000 0.529 21 D N 3.868 124.258 120.400 -0.016 0.000 2.389 21 D HA 0.223 4.865 4.640 0.004 0.000 0.247 21 D C 0.700 177.000 176.300 0.000 0.000 1.128 21 D CA 0.409 54.402 54.000 -0.012 0.000 0.884 21 D CB 1.297 42.084 40.800 -0.021 0.000 1.194 21 D HN 0.468 nan 8.370 nan 0.000 0.441 22 T N -0.613 113.944 114.554 0.006 0.000 2.860 22 T HA 0.106 4.459 4.350 0.004 0.000 0.299 22 T C 1.779 176.495 174.700 0.027 0.000 1.045 22 T CA -0.833 61.280 62.100 0.022 0.000 1.071 22 T CB 0.740 69.619 68.868 0.018 0.000 0.985 22 T HN 0.134 nan 8.240 nan 0.000 0.537 23 I N 0.691 121.292 120.570 0.053 0.000 2.286 23 I HA -0.120 4.052 4.170 0.004 0.000 0.248 23 I C 2.569 178.698 176.117 0.020 0.000 1.115 23 I CA 1.572 62.896 61.300 0.040 0.000 1.392 23 I CB -1.354 36.689 38.000 0.071 0.000 1.065 23 I HN 0.945 nan 8.210 nan 0.000 0.418 24 E N 1.175 121.389 120.200 0.024 0.000 2.058 24 E HA -0.280 4.072 4.350 0.004 0.000 0.194 24 E C 2.111 178.714 176.600 0.006 0.000 0.997 24 E CA 1.631 58.040 56.400 0.014 0.000 0.801 24 E CB -0.180 29.529 29.700 0.016 0.000 0.746 24 E HN 0.483 nan 8.360 nan 0.000 0.450 25 N N -0.148 118.555 118.700 0.004 0.000 2.120 25 N HA -0.156 4.586 4.740 0.004 0.000 0.188 25 N C 1.931 177.436 175.510 -0.010 0.000 1.024 25 N CA 1.450 54.498 53.050 -0.004 0.000 0.852 25 N CB 0.124 38.608 38.487 -0.006 0.000 1.003 25 N HN 0.076 nan 8.380 nan 0.000 0.424 26 V N 1.701 121.608 119.914 -0.012 0.000 2.332 26 V HA -0.223 3.899 4.120 0.004 0.000 0.248 26 V C 2.281 178.366 176.094 -0.016 0.000 1.055 26 V CA 1.648 63.935 62.300 -0.021 0.000 1.038 26 V CB -0.465 31.340 31.823 -0.029 0.000 0.651 26 V HN 0.322 nan 8.190 nan 0.000 0.450 27 K N 0.334 120.729 120.400 -0.008 0.000 2.097 27 K HA -0.133 4.189 4.320 0.004 0.000 0.206 27 K C 2.323 178.920 176.600 -0.004 0.000 1.049 27 K CA 1.463 57.748 56.287 -0.004 0.000 0.933 27 K CB -0.454 32.047 32.500 0.001 0.000 0.717 27 K HN 0.481 nan 8.250 nan 0.000 0.442 28 A N 1.922 124.740 122.820 -0.004 0.000 1.933 28 A HA -0.212 4.110 4.320 0.004 0.000 0.218 28 A C 1.876 179.456 177.584 -0.008 0.000 1.175 28 A CA 1.572 53.606 52.037 -0.005 0.000 0.628 28 A CB -0.287 18.711 19.000 -0.005 0.000 0.814 28 A HN 0.206 nan 8.150 nan 0.000 0.444 29 K N -0.529 119.863 120.400 -0.012 0.000 2.097 29 K HA -0.013 4.309 4.320 0.004 0.000 0.205 29 K C 1.756 178.348 176.600 -0.014 0.000 1.050 29 K CA 1.409 57.687 56.287 -0.016 0.000 0.938 29 K CB -0.337 32.149 32.500 -0.024 0.000 0.718 29 K HN 0.532 nan 8.250 nan 0.000 0.442 30 I N 1.255 121.818 120.570 -0.012 0.000 2.226 30 I HA -0.310 3.862 4.170 0.004 0.000 0.245 30 I C 2.807 178.923 176.117 -0.003 0.000 1.100 30 I CA 1.241 62.537 61.300 -0.007 0.000 1.374 30 I CB -0.218 37.779 38.000 -0.005 0.000 1.057 30 I HN 0.279 nan 8.210 nan 0.000 0.413 31 Q N 0.851 120.649 119.800 -0.003 0.000 2.084 31 Q HA -0.253 4.089 4.340 0.004 0.000 0.202 31 Q C 1.667 177.666 176.000 -0.002 0.000 0.978 31 Q CA 1.847 57.649 55.803 -0.001 0.000 0.844 31 Q CB 0.056 28.794 28.738 -0.001 0.000 0.898 31 Q HN 0.432 nan 8.270 nan 0.000 0.426 32 D N 0.130 120.527 120.400 -0.004 0.000 2.178 32 D HA -0.154 4.488 4.640 0.004 0.000 0.201 32 D C 1.592 177.889 176.300 -0.004 0.000 0.980 32 D CA 1.265 55.262 54.000 -0.005 0.000 0.842 32 D CB 0.024 40.819 40.800 -0.008 0.000 0.948 32 D HN 0.266 nan 8.370 nan 0.000 0.472 33 K N -0.073 120.324 120.400 -0.005 0.000 2.202 33 K HA 0.012 4.334 4.320 0.004 0.000 0.201 33 K C 1.259 177.859 176.600 0.000 0.000 1.051 33 K CA 0.646 56.931 56.287 -0.003 0.000 0.977 33 K CB 0.599 33.096 32.500 -0.006 0.000 0.792 33 K HN -0.168 nan 8.250 nan 0.000 0.469 34 E N -1.033 119.168 120.200 0.001 0.000 2.539 34 E HA 0.134 4.486 4.350 0.004 0.000 0.215 34 E C 0.629 177.232 176.600 0.004 0.000 0.965 34 E CA 0.621 57.024 56.400 0.004 0.000 1.019 34 E CB 1.512 31.216 29.700 0.007 0.000 1.059 34 E HN 0.482 nan 8.360 nan 0.000 0.496 35 G N 2.220 111.022 108.800 0.003 0.000 2.162 35 G HA2 -0.297 3.665 3.960 0.004 0.000 0.260 35 G HA3 -0.297 3.665 3.960 0.004 0.000 0.260 35 G C 0.376 175.278 174.900 0.004 0.000 0.976 35 G CA 0.350 45.452 45.100 0.003 0.000 0.655 35 G HN 0.271 nan 8.290 nan 0.000 0.533 36 I N 2.177 122.750 120.570 0.004 0.000 2.379 36 I HA 0.249 4.422 4.170 0.004 0.000 0.290 36 I C -1.828 174.292 176.117 0.005 0.000 1.063 36 I CA -2.171 59.133 61.300 0.005 0.000 1.351 36 I CB 1.077 39.081 38.000 0.007 0.000 1.410 36 I HN -0.133 nan 8.210 nan 0.000 0.505 37 P HA 0.055 nan 4.420 nan 0.000 0.265 37 P C -2.034 175.269 177.300 0.005 0.000 1.193 37 P CA -0.953 62.150 63.100 0.004 0.000 0.765 37 P CB 0.142 31.845 31.700 0.004 0.000 0.823 38 P HA -0.216 nan 4.420 nan 0.000 0.216 38 P C 0.972 178.277 177.300 0.007 0.000 1.150 38 P CA 1.555 64.658 63.100 0.005 0.000 0.843 38 P CB -0.242 31.461 31.700 0.005 0.000 0.787 39 D N -0.595 119.809 120.400 0.007 0.000 2.350 39 D HA -0.182 4.460 4.640 0.004 0.000 0.216 39 D C 1.371 177.675 176.300 0.008 0.000 0.968 39 D CA 1.076 55.081 54.000 0.008 0.000 0.894 39 D CB -1.010 39.794 40.800 0.007 0.000 0.909 39 D HN 0.289 nan 8.370 nan 0.000 0.520 40 Q N -0.528 119.277 119.800 0.008 0.000 2.319 40 Q HA 0.128 4.471 4.340 0.004 0.000 0.202 40 Q C 0.049 176.055 176.000 0.010 0.000 0.896 40 Q CA 0.003 55.811 55.803 0.008 0.000 0.942 40 Q CB 0.458 29.201 28.738 0.008 0.000 1.083 40 Q HN 0.430 nan 8.270 nan 0.000 0.510 41 Q N 1.102 120.908 119.800 0.010 0.000 2.290 41 Q HA 0.393 4.735 4.340 0.004 0.000 0.259 41 Q C -0.670 175.336 176.000 0.011 0.000 0.941 41 Q CA -0.198 55.612 55.803 0.011 0.000 0.912 41 Q CB 1.434 30.178 28.738 0.009 0.000 1.244 41 Q HN 0.020 nan 8.270 nan 0.000 0.441 42 R N 2.714 123.223 120.500 0.014 0.000 2.360 42 R HA 0.461 4.803 4.340 0.004 0.000 0.318 42 R C -0.819 175.492 176.300 0.019 0.000 0.950 42 R CA -0.520 55.588 56.100 0.013 0.000 0.837 42 R CB 1.180 31.488 30.300 0.013 0.000 1.165 42 R HN 0.435 nan 8.270 nan 0.000 0.458 43 L N 4.873 126.101 121.223 0.007 0.000 2.309 43 L HA 0.572 4.914 4.340 0.004 0.000 0.282 43 L C -0.246 176.629 176.870 0.007 0.000 1.036 43 L CA -0.658 54.188 54.840 0.010 0.000 0.806 43 L CB 1.341 43.389 42.059 -0.018 0.000 1.220 43 L HN 0.481 nan 8.230 nan 0.000 0.429 44 I N 3.027 123.637 120.570 0.066 0.000 2.498 44 I HA 0.435 4.607 4.170 0.004 0.000 0.290 44 I C -1.184 175.051 176.117 0.197 0.000 1.032 44 I CA -0.457 60.895 61.300 0.086 0.000 1.073 44 I CB 2.200 40.255 38.000 0.091 0.000 1.251 44 I HN 0.351 nan 8.210 nan 0.000 0.426 45 F N 5.167 125.084 119.950 -0.055 0.000 2.596 45 F HA 0.636 5.164 4.527 0.002 0.000 0.311 45 F C 0.445 176.237 175.800 -0.013 0.000 1.116 45 F CA -0.359 57.626 58.000 -0.025 0.000 0.957 45 F CB 1.973 40.923 39.000 -0.084 0.000 1.250 45 F HN 0.643 nan 8.300 nan 0.000 0.444 46 A N 3.382 125.774 122.820 -0.712 0.000 2.822 46 A HA 0.168 4.491 4.320 0.004 0.000 0.287 46 A C 1.572 179.051 177.584 -0.176 0.000 1.479 46 A CA 1.587 53.349 52.037 -0.459 0.000 0.779 46 A CB -2.225 16.547 19.000 -0.379 0.000 1.022 46 A HN 2.762 nan 8.150 nan 0.000 0.532 47 G N -2.181 106.541 108.800 -0.130 0.000 2.159 47 G HA2 -0.217 3.745 3.960 0.004 0.000 0.256 47 G HA3 -0.217 3.745 3.960 0.004 0.000 0.256 47 G C -0.089 174.788 174.900 -0.039 0.000 0.977 47 G CA 1.069 46.125 45.100 -0.074 0.000 0.652 47 G HN 1.589 nan 8.290 nan 0.000 0.531 48 K N -0.156 120.228 120.400 -0.026 0.000 2.422 48 K HA 0.559 4.881 4.320 0.004 0.000 0.251 48 K C -0.213 176.374 176.600 -0.022 0.000 0.933 48 K CA -0.945 55.339 56.287 -0.006 0.000 0.798 48 K CB 2.043 34.560 32.500 0.028 0.000 1.238 48 K HN 0.210 nan 8.250 nan 0.000 0.428 49 Q N 2.998 122.790 119.800 -0.013 0.000 2.313 49 Q HA 0.164 4.506 4.340 0.004 0.000 0.266 49 Q C -0.928 175.034 176.000 -0.063 0.000 0.989 49 Q CA -0.297 55.492 55.803 -0.024 0.000 0.890 49 Q CB 0.541 29.278 28.738 -0.001 0.000 1.200 49 Q HN 0.494 nan 8.270 nan 0.000 0.396 50 L N 3.844 124.986 121.223 -0.136 0.000 2.326 50 L HA 0.319 4.661 4.340 0.004 0.000 0.278 50 L C -0.019 176.847 176.870 -0.006 0.000 1.092 50 L CA -0.390 54.298 54.840 -0.253 0.000 0.810 50 L CB 1.046 42.861 42.059 -0.407 0.000 1.153 50 L HN 0.705 nan 8.230 nan 0.000 0.439 51 E N 1.600 121.899 120.200 0.166 0.000 2.249 51 E HA 0.069 4.422 4.350 0.004 0.000 0.280 51 E C -0.223 176.460 176.600 0.137 0.000 1.016 51 E CA -0.723 55.767 56.400 0.151 0.000 0.830 51 E CB 1.523 31.326 29.700 0.171 0.000 1.081 51 E HN 0.475 nan 8.360 nan 0.000 0.395 52 D N 2.762 123.210 120.400 0.079 0.000 2.149 52 D HA -0.122 4.520 4.640 0.004 0.000 0.198 52 D C 1.750 178.086 176.300 0.059 0.000 0.990 52 D CA 1.228 55.264 54.000 0.059 0.000 0.839 52 D CB -0.106 40.717 40.800 0.037 0.000 0.948 52 D HN 0.710 nan 8.370 nan 0.000 0.460 53 G N 0.174 109.008 108.800 0.056 0.000 2.813 53 G HA2 -0.087 3.875 3.960 0.004 0.000 0.209 53 G HA3 -0.087 3.875 3.960 0.004 0.000 0.209 53 G C 0.913 175.834 174.900 0.035 0.000 1.150 53 G CA -0.127 44.996 45.100 0.037 0.000 0.785 53 G HN 0.032 nan 8.290 nan 0.000 0.535 54 R N 0.444 120.984 120.500 0.067 0.000 2.546 54 R HA 0.472 4.814 4.340 0.004 0.000 0.266 54 R C 0.480 176.822 176.300 0.070 0.000 1.086 54 R CA -0.140 55.981 56.100 0.034 0.000 1.160 54 R CB 0.032 30.337 30.300 0.008 0.000 1.138 54 R HN 0.203 nan 8.270 nan 0.000 0.567 55 T N -2.977 111.587 114.554 0.017 0.000 2.949 55 T HA 0.378 4.730 4.350 0.004 0.000 0.287 55 T C 1.683 176.442 174.700 0.098 0.000 1.034 55 T CA -0.923 61.201 62.100 0.040 0.000 1.018 55 T CB 0.900 69.765 68.868 -0.006 0.000 1.135 55 T HN 0.374 nan 8.240 nan 0.000 0.532 56 L N 1.004 122.266 121.223 0.065 0.000 2.079 56 L HA -0.130 4.212 4.340 0.004 0.000 0.210 56 L C 3.102 179.991 176.870 0.033 0.000 1.081 56 L CA 1.836 56.704 54.840 0.046 0.000 0.752 56 L CB -0.769 41.268 42.059 -0.038 0.000 0.896 56 L HN 0.942 nan 8.230 nan 0.000 0.433 57 S N -1.348 114.351 115.700 -0.002 0.000 2.402 57 S HA -0.170 4.303 4.470 0.004 0.000 0.229 57 S C 1.532 176.111 174.600 -0.036 0.000 1.021 57 S CA 1.042 59.233 58.200 -0.016 0.000 0.974 57 S CB -0.394 62.792 63.200 -0.023 0.000 0.800 57 S HN 0.368 nan 8.310 nan 0.000 0.484 58 D N 1.029 121.373 120.400 -0.094 0.000 2.149 58 D HA -0.085 4.558 4.640 0.004 0.000 0.198 58 D C 0.972 177.114 176.300 -0.264 0.000 0.990 58 D CA 1.221 55.082 54.000 -0.231 0.000 0.839 58 D CB -0.350 40.206 40.800 -0.407 0.000 0.948 58 D HN 0.581 nan 8.370 nan 0.000 0.460 59 Y N -0.100 120.211 120.300 0.019 0.000 2.461 59 Y HA 0.090 4.643 4.550 0.005 0.000 0.277 59 Y C 0.596 176.553 175.900 0.095 0.000 1.182 59 Y CA -0.317 57.825 58.100 0.071 0.000 1.276 59 Y CB -0.279 38.224 38.460 0.072 0.000 1.087 59 Y HN -0.152 nan 8.280 nan 0.000 0.519 60 N N 0.913 119.696 118.700 0.138 0.000 2.727 60 N HA -0.237 4.505 4.740 0.004 0.000 0.249 60 N C -0.979 174.580 175.510 0.082 0.000 1.048 60 N CA 0.300 53.414 53.050 0.107 0.000 0.714 60 N CB -1.447 37.121 38.487 0.135 0.000 0.959 60 N HN 0.387 nan 8.380 nan 0.000 0.544 61 I N 1.020 121.553 120.570 -0.062 0.000 2.352 61 I HA 0.134 4.306 4.170 0.004 0.000 0.290 61 I C 0.971 177.007 176.117 -0.136 0.000 1.036 61 I CA -0.108 61.017 61.300 -0.293 0.000 1.336 61 I CB 0.918 38.614 38.000 -0.506 0.000 1.407 61 I HN 0.231 nan 8.210 nan 0.000 0.497 62 Q N 5.285 125.035 119.800 -0.083 0.000 2.486 62 Q HA 0.389 4.731 4.340 0.004 0.000 0.274 62 Q C -0.551 175.426 176.000 -0.038 0.000 1.076 62 Q CA -1.224 54.559 55.803 -0.033 0.000 0.872 62 Q CB 1.859 30.607 28.738 0.016 0.000 1.383 62 Q HN 0.490 nan 8.270 nan 0.000 0.478 63 K N 0.433 120.819 120.400 -0.024 0.000 2.527 63 K HA -0.085 4.237 4.320 0.004 0.000 0.278 63 K C -0.595 176.007 176.600 0.003 0.000 0.981 63 K CA 0.541 56.810 56.287 -0.031 0.000 1.009 63 K CB 0.260 32.748 32.500 -0.020 0.000 0.895 63 K HN 0.662 nan 8.250 nan 0.000 0.493 64 E N -0.477 119.711 120.200 -0.020 0.000 3.496 64 E HA -0.195 4.157 4.350 0.004 0.000 0.300 64 E C -0.817 175.902 176.600 0.198 0.000 0.877 64 E CA 0.834 57.294 56.400 0.100 0.000 1.050 64 E CB -1.388 28.416 29.700 0.173 0.000 1.532 64 E HN 0.701 nan 8.360 nan 0.000 0.447 65 S N 0.436 116.193 115.700 0.094 0.000 2.579 65 S HA 0.263 4.735 4.470 0.004 0.000 0.275 65 S C 0.309 175.026 174.600 0.195 0.000 1.345 65 S CA -0.005 58.280 58.200 0.142 0.000 1.031 65 S CB 1.222 64.407 63.200 -0.026 0.000 0.892 65 S HN 0.155 nan 8.310 nan 0.000 0.529 66 T N 3.349 118.049 114.554 0.243 0.000 2.779 66 T HA 0.499 4.851 4.350 0.004 0.000 0.280 66 T C -0.699 174.074 174.700 0.121 0.000 0.987 66 T CA -0.530 61.665 62.100 0.158 0.000 0.966 66 T CB 0.528 69.428 68.868 0.054 0.000 0.933 66 T HN 0.145 nan 8.240 nan 0.000 0.442 67 L N 3.247 124.482 121.223 0.021 0.000 2.352 67 L HA 0.481 4.823 4.340 0.004 0.000 0.269 67 L C 0.476 177.256 176.870 -0.152 0.000 1.034 67 L CA -0.631 54.233 54.840 0.039 0.000 0.806 67 L CB 0.835 42.898 42.059 0.007 0.000 1.244 67 L HN 0.603 nan 8.230 nan 0.000 0.447 68 H N 1.897 121.023 119.070 0.093 0.000 2.472 68 H HA 0.475 5.032 4.556 0.002 0.000 0.338 68 H C -1.048 174.301 175.328 0.034 0.000 1.133 68 H CA -0.787 55.293 56.048 0.053 0.000 1.216 68 H CB 2.542 32.326 29.762 0.035 0.000 1.497 68 H HN 0.262 nan 8.280 nan 0.000 0.500 69 L N 3.827 125.129 121.223 0.132 0.000 2.294 69 L HA 0.293 4.636 4.340 0.004 0.000 0.283 69 L C -1.147 175.766 176.870 0.072 0.000 1.015 69 L CA -0.559 54.327 54.840 0.076 0.000 0.831 69 L CB 0.880 42.967 42.059 0.047 0.000 1.217 69 L HN 0.278 nan 8.230 nan 0.000 0.420 70 V N 6.353 126.300 119.914 0.055 0.000 2.427 70 V HA 0.453 4.575 4.120 0.004 0.000 0.286 70 V C 0.092 176.201 176.094 0.025 0.000 1.034 70 V CA -0.575 61.747 62.300 0.036 0.000 0.893 70 V CB 1.661 33.499 31.823 0.025 0.000 0.982 70 V HN 0.593 nan 8.190 nan 0.000 0.452 71 L N 5.501 126.736 121.223 0.020 0.000 2.307 71 L HA 0.582 4.924 4.340 0.004 0.000 0.284 71 L C 0.363 177.240 176.870 0.011 0.000 1.023 71 L CA -0.658 54.192 54.840 0.016 0.000 0.810 71 L CB 1.622 43.690 42.059 0.016 0.000 1.231 71 L HN 0.596 nan 8.230 nan 0.000 0.423 72 R N 3.530 124.036 120.500 0.010 0.000 2.539 72 R HA 0.496 4.838 4.340 0.004 0.000 0.275 72 R C -0.938 175.366 176.300 0.007 0.000 1.077 72 R CA -0.441 55.664 56.100 0.008 0.000 1.097 72 R CB 0.700 31.004 30.300 0.007 0.000 1.018 72 R HN 0.466 nan 8.270 nan 0.000 0.483 73 L N 3.395 124.622 121.223 0.006 0.000 2.305 73 L HA 0.439 4.781 4.340 0.004 0.000 0.284 73 L C 0.304 177.177 176.870 0.005 0.000 1.013 73 L CA -0.663 54.180 54.840 0.005 0.000 0.819 73 L CB 1.520 43.582 42.059 0.005 0.000 1.227 73 L HN 0.394 nan 8.230 nan 0.000 0.417 74 R N 1.843 122.346 120.500 0.005 0.000 2.347 74 R HA 0.409 4.751 4.340 0.004 0.000 0.304 74 R C 0.346 176.648 176.300 0.004 0.000 1.072 74 R CA -0.206 55.896 56.100 0.004 0.000 0.980 74 R CB 1.208 31.511 30.300 0.004 0.000 0.986 74 R HN 0.794 nan 8.270 nan 0.000 0.448 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 75 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925