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 3prp_1_D 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 5.244 124.946 119.800 -0.163 0.000 2.271 2 Q HA 0.793 5.136 4.340 0.006 0.000 0.258 2 Q C -1.361 174.395 176.000 -0.406 0.000 0.936 2 Q CA -0.661 54.991 55.803 -0.252 0.000 0.909 2 Q CB 1.357 29.948 28.738 -0.245 0.000 1.253 2 Q HN 0.701 nan 8.270 nan 0.000 0.440 3 I N -0.880 119.427 120.570 -0.439 0.000 3.108 3 I HA 0.637 4.811 4.170 0.006 0.000 0.312 3 I C -1.335 174.421 176.117 -0.602 0.000 1.095 3 I CA -1.206 59.774 61.300 -0.533 0.000 1.000 3 I CB 1.661 39.495 38.000 -0.277 0.000 1.229 3 I HN 0.359 nan 8.210 nan 0.000 0.454 4 F N 2.093 122.017 119.950 -0.044 0.000 2.480 4 F HA 0.732 5.262 4.527 0.005 0.000 0.329 4 F C -0.175 175.587 175.800 -0.063 0.000 1.091 4 F CA -1.031 56.942 58.000 -0.046 0.000 0.972 4 F CB 1.998 40.973 39.000 -0.042 0.000 1.150 4 F HN 0.105 nan 8.300 nan 0.000 0.467 5 V N 2.293 122.284 119.914 0.128 0.000 2.487 5 V HA 0.365 4.488 4.120 0.006 0.000 0.298 5 V C -0.458 175.653 176.094 0.029 0.000 1.028 5 V CA -1.243 61.081 62.300 0.039 0.000 0.860 5 V CB 1.750 33.586 31.823 0.021 0.000 0.991 5 V HN 0.674 nan 8.190 nan 0.000 0.427 6 K N 3.520 123.905 120.400 -0.025 0.000 2.253 6 K HA 0.500 4.824 4.320 0.006 0.000 0.277 6 K C 0.406 177.038 176.600 0.053 0.000 1.053 6 K CA -0.301 55.989 56.287 0.006 0.000 0.892 6 K CB 1.094 33.589 32.500 -0.009 0.000 1.102 6 K HN 0.920 nan 8.250 nan 0.000 0.469 7 T N 1.056 115.639 114.554 0.048 0.000 2.788 7 T HA 0.064 4.417 4.350 0.006 0.000 0.280 7 T C 1.258 175.991 174.700 0.055 0.000 0.984 7 T CA -0.838 61.291 62.100 0.048 0.000 0.972 7 T CB 0.682 69.570 68.868 0.032 0.000 1.039 7 T HN 0.508 nan 8.240 nan 0.000 0.530 8 L N 1.418 122.667 121.223 0.044 0.000 2.129 8 L HA -0.031 4.313 4.340 0.006 0.000 0.212 8 L C 2.734 179.621 176.870 0.029 0.000 1.087 8 L CA 2.665 57.527 54.840 0.037 0.000 0.757 8 L CB -1.270 40.805 42.059 0.026 0.000 0.896 8 L HN 1.073 nan 8.230 nan 0.000 0.434 9 T N -4.187 110.382 114.554 0.025 0.000 3.160 9 T HA 0.268 4.622 4.350 0.006 0.000 0.257 9 T C 1.447 176.159 174.700 0.020 0.000 1.147 9 T CA 0.494 62.605 62.100 0.019 0.000 1.064 9 T CB -0.202 68.674 68.868 0.015 0.000 0.949 9 T HN 0.602 nan 8.240 nan 0.000 0.526 10 G N 1.142 109.959 108.800 0.029 0.000 2.175 10 G HA2 -0.247 3.717 3.960 0.006 0.000 0.244 10 G HA3 -0.247 3.717 3.960 0.006 0.000 0.244 10 G C -0.045 174.867 174.900 0.019 0.000 0.982 10 G CA 0.072 45.189 45.100 0.028 0.000 0.641 10 G HN 0.806 nan 8.290 nan 0.000 0.527 11 K N 1.311 121.722 120.400 0.019 0.000 2.368 11 K HA 0.436 4.760 4.320 0.006 0.000 0.282 11 K C -0.418 176.191 176.600 0.015 0.000 1.035 11 K CA 0.297 56.593 56.287 0.014 0.000 0.973 11 K CB 0.223 32.732 32.500 0.015 0.000 0.957 11 K HN 0.059 nan 8.250 nan 0.000 0.474 12 T N 6.141 120.698 114.554 0.004 0.000 2.756 12 T HA 0.333 4.686 4.350 0.006 0.000 0.290 12 T C 0.009 174.731 174.700 0.038 0.000 0.985 12 T CA -0.652 61.451 62.100 0.006 0.000 0.955 12 T CB 0.079 68.916 68.868 -0.052 0.000 0.930 12 T HN 0.587 nan 8.240 nan 0.000 0.451 13 I N 0.825 121.440 120.570 0.076 0.000 2.750 13 I HA 0.809 4.983 4.170 0.006 0.000 0.308 13 I C 0.336 176.555 176.117 0.169 0.000 1.016 13 I CA -0.989 60.366 61.300 0.091 0.000 1.098 13 I CB 2.028 40.060 38.000 0.054 0.000 1.279 13 I HN 0.502 nan 8.210 nan 0.000 0.454 14 T N 2.371 117.012 114.554 0.144 0.000 2.928 14 T HA 0.718 5.071 4.350 0.006 0.000 0.284 14 T C -0.709 173.999 174.700 0.013 0.000 1.008 14 T CA -0.672 61.494 62.100 0.110 0.000 1.057 14 T CB 1.794 70.728 68.868 0.109 0.000 1.018 14 T HN 0.592 nan 8.240 nan 0.000 0.493 15 L N 1.264 122.452 121.223 -0.058 0.000 2.470 15 L HA 0.568 4.911 4.340 0.006 0.000 0.268 15 L C -0.958 175.858 176.870 -0.089 0.000 0.964 15 L CA -0.601 54.203 54.840 -0.059 0.000 0.839 15 L CB 2.222 44.247 42.059 -0.056 0.000 1.276 15 L HN 0.808 nan 8.230 nan 0.000 0.403 16 E N 3.184 123.346 120.200 -0.063 0.000 2.152 16 E HA 0.563 4.917 4.350 0.006 0.000 0.285 16 E C -0.905 175.659 176.600 -0.060 0.000 1.043 16 E CA -0.080 56.281 56.400 -0.065 0.000 0.839 16 E CB 0.816 30.489 29.700 -0.045 0.000 1.069 16 E HN 0.423 nan 8.360 nan 0.000 0.399 17 V N 0.841 120.711 119.914 -0.072 0.000 3.158 17 V HA 0.710 4.834 4.120 0.006 0.000 0.311 17 V C -0.565 175.493 176.094 -0.059 0.000 1.181 17 V CA -0.935 61.326 62.300 -0.064 0.000 1.054 17 V CB 2.236 34.013 31.823 -0.078 0.000 1.085 17 V HN 0.463 nan 8.190 nan 0.000 0.446 18 E N 0.691 120.861 120.200 -0.050 0.000 2.277 18 E HA 0.471 4.825 4.350 0.006 0.000 0.266 18 E C -2.363 174.210 176.600 -0.045 0.000 0.901 18 E CA -2.055 54.319 56.400 -0.045 0.000 0.782 18 E CB 2.162 31.842 29.700 -0.033 0.000 1.228 18 E HN 0.463 nan 8.360 nan 0.000 0.424 19 P HA -0.110 nan 4.420 nan 0.000 0.218 19 P C 0.681 177.963 177.300 -0.031 0.000 1.146 19 P CA 1.292 64.367 63.100 -0.041 0.000 0.813 19 P CB 0.274 31.952 31.700 -0.037 0.000 0.778 20 S N -1.793 113.891 115.700 -0.026 0.000 2.593 20 S HA 0.045 4.518 4.470 0.006 0.000 0.217 20 S C 0.506 175.097 174.600 -0.016 0.000 0.966 20 S CA 0.000 58.188 58.200 -0.020 0.000 0.914 20 S CB -0.624 62.565 63.200 -0.019 0.000 0.776 20 S HN 0.153 nan 8.310 nan 0.000 0.523 21 D N 3.791 124.180 120.400 -0.018 0.000 2.389 21 D HA 0.180 4.823 4.640 0.006 0.000 0.247 21 D C 0.766 177.066 176.300 -0.000 0.000 1.128 21 D CA 0.363 54.355 54.000 -0.013 0.000 0.884 21 D CB 1.009 41.796 40.800 -0.022 0.000 1.194 21 D HN 0.318 nan 8.370 nan 0.000 0.441 22 T N -0.554 114.004 114.554 0.006 0.000 2.828 22 T HA 0.132 4.485 4.350 0.006 0.000 0.290 22 T C 1.787 176.504 174.700 0.028 0.000 1.019 22 T CA -0.860 61.254 62.100 0.022 0.000 1.031 22 T CB 0.745 69.624 68.868 0.019 0.000 1.001 22 T HN 0.098 nan 8.240 nan 0.000 0.531 23 I N 0.911 121.513 120.570 0.053 0.000 2.264 23 I HA -0.115 4.059 4.170 0.006 0.000 0.248 23 I C 2.408 178.537 176.117 0.019 0.000 1.111 23 I CA 1.331 62.655 61.300 0.039 0.000 1.382 23 I CB -1.716 36.322 38.000 0.064 0.000 1.060 23 I HN 0.751 nan 8.210 nan 0.000 0.418 24 E N 0.700 120.912 120.200 0.021 0.000 2.058 24 E HA -0.245 4.108 4.350 0.006 0.000 0.194 24 E C 2.019 178.622 176.600 0.005 0.000 0.997 24 E CA 1.475 57.883 56.400 0.013 0.000 0.801 24 E CB -0.333 29.375 29.700 0.013 0.000 0.746 24 E HN 0.372 nan 8.360 nan 0.000 0.450 25 N N -0.021 118.681 118.700 0.003 0.000 2.244 25 N HA -0.107 4.637 4.740 0.006 0.000 0.183 25 N C 1.475 176.980 175.510 -0.008 0.000 1.016 25 N CA 0.648 53.697 53.050 -0.003 0.000 0.866 25 N CB 0.055 38.539 38.487 -0.006 0.000 0.980 25 N HN 0.007 nan 8.380 nan 0.000 0.430 26 V N 0.991 120.899 119.914 -0.010 0.000 2.295 26 V HA -0.195 3.928 4.120 0.006 0.000 0.246 26 V C 2.168 178.254 176.094 -0.012 0.000 1.049 26 V CA 1.557 63.846 62.300 -0.018 0.000 1.024 26 V CB -0.421 31.386 31.823 -0.027 0.000 0.648 26 V HN 0.344 nan 8.190 nan 0.000 0.447 27 K N 0.525 120.921 120.400 -0.006 0.000 2.103 27 K HA -0.162 4.161 4.320 0.006 0.000 0.207 27 K C 2.286 178.885 176.600 -0.002 0.000 1.048 27 K CA 1.543 57.828 56.287 -0.002 0.000 0.930 27 K CB -0.452 32.050 32.500 0.002 0.000 0.716 27 K HN 0.483 nan 8.250 nan 0.000 0.444 28 A N 1.856 124.675 122.820 -0.002 0.000 1.933 28 A HA -0.185 4.138 4.320 0.006 0.000 0.218 28 A C 1.888 179.470 177.584 -0.004 0.000 1.175 28 A CA 1.455 53.491 52.037 -0.002 0.000 0.628 28 A CB -0.245 18.754 19.000 -0.002 0.000 0.814 28 A HN 0.197 nan 8.150 nan 0.000 0.444 29 K N -0.437 119.958 120.400 -0.008 0.000 2.057 29 K HA -0.015 4.308 4.320 0.006 0.000 0.206 29 K C 1.749 178.345 176.600 -0.007 0.000 1.050 29 K CA 1.431 57.712 56.287 -0.010 0.000 0.935 29 K CB -0.339 32.151 32.500 -0.017 0.000 0.715 29 K HN 0.529 nan 8.250 nan 0.000 0.439 30 I N 1.262 121.828 120.570 -0.005 0.000 2.226 30 I HA -0.324 3.849 4.170 0.006 0.000 0.245 30 I C 2.838 178.956 176.117 0.002 0.000 1.100 30 I CA 1.283 62.582 61.300 -0.001 0.000 1.374 30 I CB -0.276 37.724 38.000 0.001 0.000 1.057 30 I HN 0.294 nan 8.210 nan 0.000 0.413 31 Q N 0.927 120.728 119.800 0.002 0.000 2.061 31 Q HA -0.271 4.073 4.340 0.006 0.000 0.204 31 Q C 1.814 177.816 176.000 0.002 0.000 0.984 31 Q CA 2.001 57.806 55.803 0.003 0.000 0.846 31 Q CB -0.015 28.724 28.738 0.002 0.000 0.902 31 Q HN 0.415 nan 8.270 nan 0.000 0.421 32 D N 0.294 120.694 120.400 0.000 0.000 2.116 32 D HA -0.182 4.461 4.640 0.006 0.000 0.193 32 D C 1.748 178.048 176.300 0.001 0.000 0.998 32 D CA 1.446 55.446 54.000 -0.000 0.000 0.836 32 D CB -0.047 40.752 40.800 -0.002 0.000 0.951 32 D HN 0.243 nan 8.370 nan 0.000 0.449 33 K N 0.011 120.412 120.400 0.001 0.000 2.044 33 K HA -0.060 4.264 4.320 0.006 0.000 0.204 33 K C 1.498 178.101 176.600 0.006 0.000 1.049 33 K CA 0.970 57.259 56.287 0.004 0.000 0.945 33 K CB 0.385 32.888 32.500 0.004 0.000 0.724 33 K HN -0.099 nan 8.250 nan 0.000 0.440 34 E N -1.465 118.739 120.200 0.007 0.000 2.490 34 E HA 0.112 4.465 4.350 0.006 0.000 0.209 34 E C 0.758 177.362 176.600 0.007 0.000 0.971 34 E CA 0.709 57.114 56.400 0.008 0.000 0.988 34 E CB 1.483 31.189 29.700 0.011 0.000 1.029 34 E HN 0.529 nan 8.360 nan 0.000 0.496 35 G N 2.003 110.806 108.800 0.006 0.000 2.176 35 G HA2 -0.277 3.687 3.960 0.006 0.000 0.253 35 G HA3 -0.277 3.687 3.960 0.006 0.000 0.253 35 G C 0.359 175.262 174.900 0.006 0.000 0.979 35 G CA 0.211 45.314 45.100 0.005 0.000 0.641 35 G HN 0.241 nan 8.290 nan 0.000 0.530 36 I N 2.596 123.170 120.570 0.007 0.000 2.379 36 I HA 0.256 4.429 4.170 0.006 0.000 0.290 36 I C -1.760 174.361 176.117 0.007 0.000 1.063 36 I CA -2.076 59.229 61.300 0.008 0.000 1.351 36 I CB 0.941 38.947 38.000 0.010 0.000 1.410 36 I HN -0.119 nan 8.210 nan 0.000 0.505 37 P HA 0.049 nan 4.420 nan 0.000 0.268 37 P C -1.926 175.378 177.300 0.006 0.000 1.205 37 P CA -1.224 61.879 63.100 0.006 0.000 0.771 37 P CB 0.032 31.736 31.700 0.006 0.000 0.858 38 P HA -0.200 nan 4.420 nan 0.000 0.218 38 P C 0.848 178.152 177.300 0.007 0.000 1.149 38 P CA 1.457 64.560 63.100 0.006 0.000 0.817 38 P CB -0.143 31.560 31.700 0.006 0.000 0.785 39 D N 0.690 121.094 120.400 0.007 0.000 2.190 39 D HA -0.226 4.418 4.640 0.006 0.000 0.200 39 D C 1.686 177.990 176.300 0.008 0.000 0.992 39 D CA 1.197 55.202 54.000 0.008 0.000 0.854 39 D CB -0.927 39.877 40.800 0.007 0.000 0.936 39 D HN 0.340 nan 8.370 nan 0.000 0.462 40 Q N -0.073 119.732 119.800 0.008 0.000 2.424 40 Q HA 0.056 4.399 4.340 0.006 0.000 0.204 40 Q C 0.417 176.423 176.000 0.010 0.000 0.933 40 Q CA 0.173 55.981 55.803 0.009 0.000 0.929 40 Q CB 0.280 29.023 28.738 0.009 0.000 1.037 40 Q HN 0.439 nan 8.270 nan 0.000 0.511 41 Q N 1.161 120.967 119.800 0.010 0.000 2.279 41 Q HA 0.306 4.650 4.340 0.006 0.000 0.256 41 Q C -0.687 175.320 176.000 0.012 0.000 0.937 41 Q CA 0.004 55.814 55.803 0.012 0.000 0.933 41 Q CB 1.046 29.790 28.738 0.010 0.000 1.189 41 Q HN 0.030 nan 8.270 nan 0.000 0.417 42 R N 2.930 123.438 120.500 0.015 0.000 2.320 42 R HA 0.384 4.727 4.340 0.006 0.000 0.319 42 R C -0.798 175.513 176.300 0.019 0.000 0.969 42 R CA -0.402 55.706 56.100 0.014 0.000 0.857 42 R CB 0.889 31.198 30.300 0.014 0.000 1.160 42 R HN 0.420 nan 8.270 nan 0.000 0.491 43 L N 5.050 126.278 121.223 0.007 0.000 2.292 43 L HA 0.494 4.838 4.340 0.006 0.000 0.284 43 L C -0.163 176.712 176.870 0.007 0.000 1.065 43 L CA -0.441 54.404 54.840 0.009 0.000 0.806 43 L CB 0.977 43.025 42.059 -0.018 0.000 1.175 43 L HN 0.480 nan 8.230 nan 0.000 0.431 44 I N 3.518 124.125 120.570 0.062 0.000 2.498 44 I HA 0.407 4.580 4.170 0.006 0.000 0.290 44 I C -1.005 175.221 176.117 0.181 0.000 1.032 44 I CA -0.400 60.947 61.300 0.079 0.000 1.073 44 I CB 2.211 40.256 38.000 0.076 0.000 1.251 44 I HN 0.384 nan 8.210 nan 0.000 0.426 45 F N 5.526 125.447 119.950 -0.049 0.000 2.561 45 F HA 0.632 5.161 4.527 0.003 0.000 0.313 45 F C 0.630 176.431 175.800 0.002 0.000 1.126 45 F CA -0.416 57.571 58.000 -0.022 0.000 0.918 45 F CB 1.831 40.775 39.000 -0.095 0.000 1.199 45 F HN 0.649 nan 8.300 nan 0.000 0.444 46 A N 3.715 126.095 122.820 -0.734 0.000 2.783 46 A HA 0.065 4.388 4.320 0.006 0.000 0.292 46 A C 1.510 178.952 177.584 -0.237 0.000 1.495 46 A CA 1.497 53.171 52.037 -0.605 0.000 0.787 46 A CB -2.288 16.229 19.000 -0.805 0.000 1.017 46 A HN 2.692 nan 8.150 nan 0.000 0.516 47 G N -2.311 106.406 108.800 -0.138 0.000 2.159 47 G HA2 -0.259 3.705 3.960 0.006 0.000 0.256 47 G HA3 -0.259 3.705 3.960 0.006 0.000 0.256 47 G C 0.017 174.892 174.900 -0.042 0.000 0.977 47 G CA 1.169 46.222 45.100 -0.078 0.000 0.652 47 G HN 1.216 nan 8.290 nan 0.000 0.531 48 K N 0.064 120.446 120.400 -0.030 0.000 2.324 48 K HA 0.488 4.812 4.320 0.006 0.000 0.253 48 K C 0.001 176.589 176.600 -0.020 0.000 0.932 48 K CA -0.672 55.614 56.287 -0.003 0.000 0.799 48 K CB 1.819 34.341 32.500 0.037 0.000 1.154 48 K HN 0.217 nan 8.250 nan 0.000 0.425 49 Q N 3.813 123.606 119.800 -0.012 0.000 2.286 49 Q HA 0.221 4.564 4.340 0.006 0.000 0.257 49 Q C -0.890 175.071 176.000 -0.065 0.000 0.941 49 Q CA -0.398 55.389 55.803 -0.026 0.000 0.912 49 Q CB 0.609 29.347 28.738 -0.001 0.000 1.192 49 Q HN 0.488 nan 8.270 nan 0.000 0.410 50 L N 3.412 124.548 121.223 -0.145 0.000 2.395 50 L HA 0.311 4.655 4.340 0.006 0.000 0.269 50 L C 0.136 176.998 176.870 -0.013 0.000 1.133 50 L CA -0.258 54.417 54.840 -0.275 0.000 0.812 50 L CB 0.864 42.672 42.059 -0.417 0.000 1.125 50 L HN 0.623 nan 8.230 nan 0.000 0.452 51 E N 1.309 121.608 120.200 0.165 0.000 2.175 51 E HA 0.178 4.531 4.350 0.006 0.000 0.278 51 E C -1.208 175.473 176.600 0.135 0.000 0.969 51 E CA -0.964 55.528 56.400 0.154 0.000 0.796 51 E CB 1.491 31.299 29.700 0.179 0.000 1.104 51 E HN 0.425 nan 8.360 nan 0.000 0.395 52 D N 1.087 121.534 120.400 0.078 0.000 2.531 52 D HA 0.108 4.751 4.640 0.006 0.000 0.239 52 D C 1.144 177.479 176.300 0.058 0.000 1.144 52 D CA 1.605 55.640 54.000 0.059 0.000 0.869 52 D CB 0.780 41.602 40.800 0.038 0.000 1.160 52 D HN 0.790 nan 8.370 nan 0.000 0.484 53 G N 2.569 111.399 108.800 0.051 0.000 2.307 53 G HA2 -0.223 3.741 3.960 0.006 0.000 0.210 53 G HA3 -0.223 3.741 3.960 0.006 0.000 0.210 53 G C 0.457 175.376 174.900 0.031 0.000 1.005 53 G CA -0.414 44.707 45.100 0.034 0.000 0.634 53 G HN 0.511 nan 8.290 nan 0.000 0.496 54 R N 1.087 121.624 120.500 0.063 0.000 2.549 54 R HA 0.621 4.964 4.340 0.006 0.000 0.267 54 R C 0.576 176.916 176.300 0.067 0.000 1.045 54 R CA 0.277 56.398 56.100 0.035 0.000 1.115 54 R CB 0.772 31.083 30.300 0.019 0.000 1.121 54 R HN 0.416 nan 8.270 nan 0.000 0.543 55 T N -2.369 112.194 114.554 0.015 0.000 2.948 55 T HA 0.313 4.667 4.350 0.006 0.000 0.285 55 T C 1.513 176.267 174.700 0.091 0.000 1.019 55 T CA -0.955 61.166 62.100 0.035 0.000 1.013 55 T CB 0.839 69.703 68.868 -0.008 0.000 1.117 55 T HN 0.412 nan 8.240 nan 0.000 0.533 56 L N 1.000 122.254 121.223 0.053 0.000 1.994 56 L HA -0.095 4.248 4.340 0.006 0.000 0.208 56 L C 3.234 180.113 176.870 0.016 0.000 1.071 56 L CA 1.857 56.716 54.840 0.032 0.000 0.745 56 L CB -0.906 41.124 42.059 -0.049 0.000 0.892 56 L HN 0.971 nan 8.230 nan 0.000 0.431 57 S N -0.986 114.704 115.700 -0.016 0.000 2.402 57 S HA -0.267 4.207 4.470 0.006 0.000 0.233 57 S C 1.646 176.227 174.600 -0.032 0.000 1.030 57 S CA 1.624 59.809 58.200 -0.025 0.000 1.003 57 S CB -0.519 62.664 63.200 -0.029 0.000 0.813 57 S HN 0.368 nan 8.310 nan 0.000 0.477 58 D N 0.632 120.992 120.400 -0.066 0.000 2.182 58 D HA -0.070 4.573 4.640 0.006 0.000 0.201 58 D C 0.902 177.052 176.300 -0.250 0.000 0.986 58 D CA 1.070 54.958 54.000 -0.186 0.000 0.847 58 D CB -0.281 40.343 40.800 -0.294 0.000 0.942 58 D HN 0.654 nan 8.370 nan 0.000 0.467 59 Y N 0.187 120.484 120.300 -0.005 0.000 2.485 59 Y HA 0.236 4.788 4.550 0.004 0.000 0.260 59 Y C 0.565 176.496 175.900 0.053 0.000 1.173 59 Y CA -0.176 57.948 58.100 0.040 0.000 1.252 59 Y CB -0.163 38.321 38.460 0.039 0.000 1.123 59 Y HN -0.095 nan 8.280 nan 0.000 0.524 60 N N 0.717 119.480 118.700 0.106 0.000 2.754 60 N HA -0.220 4.523 4.740 0.006 0.000 0.248 60 N C -0.672 174.840 175.510 0.002 0.000 1.093 60 N CA 0.553 53.648 53.050 0.074 0.000 0.699 60 N CB -1.461 37.101 38.487 0.125 0.000 1.016 60 N HN 0.333 nan 8.380 nan 0.000 0.552 61 I N 1.644 122.124 120.570 -0.150 0.000 2.379 61 I HA 0.022 4.196 4.170 0.006 0.000 0.290 61 I C 1.092 177.097 176.117 -0.187 0.000 1.063 61 I CA -0.024 61.049 61.300 -0.378 0.000 1.351 61 I CB 0.824 38.499 38.000 -0.542 0.000 1.410 61 I HN 0.131 nan 8.210 nan 0.000 0.505 62 Q N 8.091 127.812 119.800 -0.133 0.000 2.712 62 Q HA 0.382 4.725 4.340 0.006 0.000 0.267 62 Q C -0.741 175.201 176.000 -0.098 0.000 1.062 62 Q CA -1.085 54.670 55.803 -0.080 0.000 0.888 62 Q CB 1.014 29.737 28.738 -0.025 0.000 1.374 62 Q HN 0.582 nan 8.270 nan 0.000 0.498 63 K N 0.201 120.552 120.400 -0.082 0.000 2.524 63 K HA -0.068 4.256 4.320 0.006 0.000 0.279 63 K C -0.619 175.921 176.600 -0.100 0.000 0.993 63 K CA 0.826 57.048 56.287 -0.110 0.000 1.030 63 K CB 0.192 32.645 32.500 -0.078 0.000 0.891 63 K HN 0.762 nan 8.250 nan 0.000 0.488 64 E N -0.131 119.940 120.200 -0.215 0.000 3.801 64 E HA -0.182 4.171 4.350 0.006 0.000 0.319 64 E C -0.874 175.761 176.600 0.058 0.000 0.784 64 E CA 1.303 57.614 56.400 -0.148 0.000 1.183 64 E CB -1.262 28.497 29.700 0.098 0.000 1.601 64 E HN 0.703 nan 8.360 nan 0.000 0.441 65 S N 0.381 116.073 115.700 -0.014 0.000 2.573 65 S HA 0.277 4.750 4.470 0.006 0.000 0.277 65 S C 0.246 174.929 174.600 0.139 0.000 1.346 65 S CA 0.204 58.460 58.200 0.092 0.000 1.034 65 S CB 1.052 64.205 63.200 -0.078 0.000 0.879 65 S HN 0.174 nan 8.310 nan 0.000 0.528 66 T N 3.729 118.433 114.554 0.249 0.000 2.770 66 T HA 0.469 4.823 4.350 0.006 0.000 0.283 66 T C -0.243 174.527 174.700 0.116 0.000 0.988 66 T CA -0.508 61.692 62.100 0.166 0.000 0.957 66 T CB 0.341 69.264 68.868 0.091 0.000 0.930 66 T HN 0.333 nan 8.240 nan 0.000 0.443 67 L N 3.145 124.381 121.223 0.022 0.000 2.343 67 L HA 0.539 4.882 4.340 0.006 0.000 0.275 67 L C -0.087 176.703 176.870 -0.133 0.000 1.056 67 L CA -1.025 53.834 54.840 0.031 0.000 0.804 67 L CB 0.831 42.899 42.059 0.014 0.000 1.203 67 L HN 0.664 nan 8.230 nan 0.000 0.440 68 H N 1.719 120.842 119.070 0.089 0.000 2.459 68 H HA 0.445 5.004 4.556 0.005 0.000 0.332 68 H C -0.787 174.561 175.328 0.033 0.000 1.094 68 H CA -0.554 55.525 56.048 0.052 0.000 1.224 68 H CB 1.941 31.723 29.762 0.034 0.000 1.449 68 H HN 0.259 nan 8.280 nan 0.000 0.484 69 L N 4.623 125.925 121.223 0.132 0.000 2.287 69 L HA 0.451 4.795 4.340 0.006 0.000 0.287 69 L C -1.270 175.643 176.870 0.073 0.000 1.022 69 L CA -0.467 54.420 54.840 0.078 0.000 0.814 69 L CB 0.776 42.864 42.059 0.048 0.000 1.217 69 L HN 0.430 nan 8.230 nan 0.000 0.420 70 V N 5.972 125.917 119.914 0.053 0.000 2.581 70 V HA 0.476 4.600 4.120 0.006 0.000 0.303 70 V C 0.078 176.186 176.094 0.023 0.000 1.041 70 V CA -0.757 61.563 62.300 0.033 0.000 0.907 70 V CB 1.885 33.721 31.823 0.022 0.000 0.994 70 V HN 0.610 nan 8.190 nan 0.000 0.442 71 L N 3.672 124.906 121.223 0.018 0.000 2.325 71 L HA 0.580 4.923 4.340 0.006 0.000 0.279 71 L C 0.442 177.318 176.870 0.010 0.000 1.054 71 L CA -0.550 54.298 54.840 0.014 0.000 0.804 71 L CB 1.140 43.207 42.059 0.013 0.000 1.200 71 L HN 0.631 nan 8.230 nan 0.000 0.436 72 R N 3.571 124.077 120.500 0.009 0.000 2.242 72 R HA 0.438 4.782 4.340 0.006 0.000 0.334 72 R C -1.337 174.967 176.300 0.007 0.000 1.071 72 R CA -0.255 55.849 56.100 0.008 0.000 0.922 72 R CB 0.212 30.517 30.300 0.008 0.000 1.023 72 R HN 0.558 nan 8.270 nan 0.000 0.458 73 L N 5.764 126.990 121.223 0.006 0.000 2.313 73 L HA 0.564 4.907 4.340 0.006 0.000 0.283 73 L C 0.148 177.021 176.870 0.004 0.000 1.013 73 L CA -0.748 54.095 54.840 0.005 0.000 0.816 73 L CB 1.701 43.762 42.059 0.004 0.000 1.236 73 L HN 0.636 nan 8.230 nan 0.000 0.419 74 R N 1.690 122.192 120.500 0.004 0.000 2.854 74 R HA 0.919 5.263 4.340 0.006 0.000 0.271 74 R C -0.334 175.968 176.300 0.003 0.000 0.996 74 R CA -0.915 55.187 56.100 0.004 0.000 0.961 74 R CB 2.430 32.732 30.300 0.004 0.000 1.182 74 R HN 0.780 nan 8.270 nan 0.000 0.479 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 75 G HA3 0.000 3.963 3.960 0.006 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