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 2wwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.223 176.300 -0.129 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 2.268 121.964 119.800 -0.173 0.000 2.243 2 Q HA 0.832 5.174 4.340 0.002 0.000 0.252 2 Q C -1.212 174.514 176.000 -0.458 0.000 0.909 2 Q CA -0.722 54.899 55.803 -0.304 0.000 0.922 2 Q CB 1.503 30.055 28.738 -0.310 0.000 1.215 2 Q HN 0.647 nan 8.270 nan 0.000 0.427 3 I N -1.072 119.173 120.570 -0.542 0.000 3.042 3 I HA 0.647 4.819 4.170 0.002 0.000 0.310 3 I C -1.367 174.305 176.117 -0.742 0.000 1.117 3 I CA -1.206 59.736 61.300 -0.596 0.000 1.003 3 I CB 1.752 39.580 38.000 -0.287 0.000 1.228 3 I HN 0.399 nan 8.210 nan 0.000 0.443 4 F N 2.055 121.979 119.950 -0.043 0.000 2.522 4 F HA 0.751 5.278 4.527 -0.000 0.000 0.324 4 F C -0.305 175.451 175.800 -0.074 0.000 1.077 4 F CA -1.070 56.900 58.000 -0.051 0.000 0.944 4 F CB 2.124 41.098 39.000 -0.045 0.000 1.175 4 F HN 0.109 nan 8.300 nan 0.000 0.468 5 V N 2.166 122.143 119.914 0.105 0.000 2.443 5 V HA 0.367 4.488 4.120 0.002 0.000 0.293 5 V C -0.462 175.609 176.094 -0.038 0.000 1.021 5 V CA -1.120 61.179 62.300 -0.000 0.000 0.848 5 V CB 1.632 33.451 31.823 -0.006 0.000 0.998 5 V HN 0.682 nan 8.190 nan 0.000 0.424 6 K N 3.021 123.320 120.400 -0.168 0.000 2.156 6 K HA 0.630 4.952 4.320 0.002 0.000 0.271 6 K C 0.305 176.871 176.600 -0.057 0.000 0.995 6 K CA -0.319 55.870 56.287 -0.163 0.000 0.890 6 K CB 1.424 33.716 32.500 -0.346 0.000 1.073 6 K HN 0.883 nan 8.250 nan 0.000 0.454 7 T N 0.761 115.318 114.554 0.004 0.000 2.912 7 T HA 0.179 4.530 4.350 0.002 0.000 0.280 7 T C 1.062 175.801 174.700 0.066 0.000 0.989 7 T CA -0.838 61.285 62.100 0.038 0.000 0.995 7 T CB 0.883 69.765 68.868 0.023 0.000 1.077 7 T HN 0.490 nan 8.240 nan 0.000 0.531 8 L N 1.423 122.683 121.223 0.060 0.000 2.275 8 L HA 0.066 4.407 4.340 0.002 0.000 0.215 8 L C 2.569 179.462 176.870 0.038 0.000 1.119 8 L CA 1.992 56.865 54.840 0.055 0.000 0.790 8 L CB -0.713 41.369 42.059 0.039 0.000 0.919 8 L HN 1.056 nan 8.230 nan 0.000 0.443 9 T N -4.407 110.165 114.554 0.030 0.000 3.144 9 T HA 0.374 4.725 4.350 0.002 0.000 0.249 9 T C 1.344 176.055 174.700 0.019 0.000 1.089 9 T CA 0.246 62.358 62.100 0.020 0.000 0.989 9 T CB 0.005 68.882 68.868 0.015 0.000 0.992 9 T HN 0.406 nan 8.240 nan 0.000 0.540 10 G N 1.387 110.203 108.800 0.026 0.000 2.157 10 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 10 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 10 G C -0.036 174.867 174.900 0.005 0.000 0.979 10 G CA -0.234 44.878 45.100 0.020 0.000 0.650 10 G HN 0.552 nan 8.290 nan 0.000 0.529 11 K N 0.712 121.114 120.400 0.004 0.000 2.098 11 K HA 0.687 5.008 4.320 0.002 0.000 0.258 11 K C -0.075 176.520 176.600 -0.009 0.000 0.973 11 K CA -0.248 56.037 56.287 -0.003 0.000 0.898 11 K CB 1.315 33.816 32.500 0.003 0.000 1.057 11 K HN 0.100 nan 8.250 nan 0.000 0.447 12 T N 2.176 116.723 114.554 -0.011 0.000 2.792 12 T HA 0.528 4.879 4.350 0.002 0.000 0.280 12 T C 0.319 175.043 174.700 0.040 0.000 0.990 12 T CA -0.567 61.531 62.100 -0.003 0.000 0.960 12 T CB 0.586 69.422 68.868 -0.053 0.000 0.939 12 T HN 0.295 nan 8.240 nan 0.000 0.439 13 I N 2.607 123.216 120.570 0.065 0.000 2.392 13 I HA 0.343 4.514 4.170 0.002 0.000 0.295 13 I C 0.389 176.587 176.117 0.134 0.000 0.985 13 I CA -0.615 60.728 61.300 0.071 0.000 1.221 13 I CB 1.677 39.698 38.000 0.035 0.000 1.366 13 I HN 0.466 nan 8.210 nan 0.000 0.467 14 T N 7.191 121.818 114.554 0.121 0.000 2.771 14 T HA 0.610 4.962 4.350 0.002 0.000 0.281 14 T C -0.205 174.483 174.700 -0.019 0.000 0.982 14 T CA -0.433 61.727 62.100 0.101 0.000 0.978 14 T CB 0.701 69.665 68.868 0.159 0.000 0.930 14 T HN 0.265 nan 8.240 nan 0.000 0.447 15 L N 2.407 123.565 121.223 -0.107 0.000 2.333 15 L HA 0.602 4.943 4.340 0.002 0.000 0.269 15 L C 0.233 177.022 176.870 -0.136 0.000 1.010 15 L CA -0.999 53.780 54.840 -0.101 0.000 0.818 15 L CB 2.045 44.047 42.059 -0.094 0.000 1.306 15 L HN 0.554 nan 8.230 nan 0.000 0.430 16 E N 1.952 122.096 120.200 -0.094 0.000 2.133 16 E HA 0.574 4.925 4.350 0.002 0.000 0.274 16 E C -1.349 175.204 176.600 -0.079 0.000 0.930 16 E CA -0.585 55.760 56.400 -0.091 0.000 0.770 16 E CB 1.790 31.452 29.700 -0.063 0.000 1.104 16 E HN 0.445 nan 8.360 nan 0.000 0.403 17 V N 0.779 120.640 119.914 -0.088 0.000 3.160 17 V HA 0.627 4.748 4.120 0.002 0.000 0.310 17 V C -0.953 175.102 176.094 -0.065 0.000 1.181 17 V CA -0.982 61.274 62.300 -0.074 0.000 1.047 17 V CB 2.054 33.825 31.823 -0.087 0.000 1.068 17 V HN 0.552 nan 8.190 nan 0.000 0.441 18 E N 1.020 121.189 120.200 -0.052 0.000 2.235 18 E HA 0.489 4.840 4.350 0.002 0.000 0.265 18 E C -2.318 174.256 176.600 -0.044 0.000 0.940 18 E CA -2.192 54.181 56.400 -0.044 0.000 0.819 18 E CB 1.915 31.595 29.700 -0.033 0.000 1.206 18 E HN 0.486 nan 8.360 nan 0.000 0.409 19 P HA -0.138 nan 4.420 nan 0.000 0.219 19 P C 1.032 178.316 177.300 -0.028 0.000 1.146 19 P CA 1.349 64.427 63.100 -0.036 0.000 0.808 19 P CB 0.214 31.897 31.700 -0.028 0.000 0.779 20 S N -2.653 113.032 115.700 -0.025 0.000 2.603 20 S HA 0.014 4.485 4.470 0.002 0.000 0.220 20 S C 0.639 175.229 174.600 -0.018 0.000 0.967 20 S CA -0.067 58.121 58.200 -0.020 0.000 0.920 20 S CB -0.844 62.345 63.200 -0.018 0.000 0.773 20 S HN 0.033 nan 8.310 nan 0.000 0.529 21 D N 3.778 124.165 120.400 -0.022 0.000 2.424 21 D HA 0.223 4.864 4.640 0.002 0.000 0.244 21 D C 0.713 177.008 176.300 -0.008 0.000 1.134 21 D CA 0.481 54.469 54.000 -0.019 0.000 0.881 21 D CB 1.249 42.032 40.800 -0.029 0.000 1.191 21 D HN 0.467 nan 8.370 nan 0.000 0.445 22 T N -0.723 113.830 114.554 -0.002 0.000 2.849 22 T HA 0.169 4.521 4.350 0.002 0.000 0.284 22 T C 1.804 176.516 174.700 0.019 0.000 1.004 22 T CA -0.889 61.220 62.100 0.014 0.000 1.021 22 T CB 0.791 69.666 68.868 0.013 0.000 1.013 22 T HN 0.106 nan 8.240 nan 0.000 0.527 23 I N 0.552 121.149 120.570 0.045 0.000 2.264 23 I HA -0.138 4.033 4.170 0.002 0.000 0.248 23 I C 2.551 178.678 176.117 0.017 0.000 1.111 23 I CA 1.547 62.868 61.300 0.036 0.000 1.382 23 I CB -1.423 36.618 38.000 0.070 0.000 1.060 23 I HN 0.929 nan 8.210 nan 0.000 0.418 24 E N 0.967 121.179 120.200 0.020 0.000 2.085 24 E HA -0.291 4.061 4.350 0.002 0.000 0.194 24 E C 1.999 178.601 176.600 0.003 0.000 0.994 24 E CA 1.641 58.048 56.400 0.011 0.000 0.801 24 E CB -0.046 29.661 29.700 0.012 0.000 0.743 24 E HN 0.380 nan 8.360 nan 0.000 0.453 25 N N -0.189 118.510 118.700 -0.001 0.000 2.120 25 N HA -0.142 4.600 4.740 0.002 0.000 0.188 25 N C 1.728 177.230 175.510 -0.014 0.000 1.024 25 N CA 1.270 54.315 53.050 -0.008 0.000 0.852 25 N CB -0.051 38.430 38.487 -0.011 0.000 1.003 25 N HN 0.021 nan 8.380 nan 0.000 0.424 26 V N 0.789 120.693 119.914 -0.017 0.000 2.343 26 V HA -0.211 3.910 4.120 0.002 0.000 0.247 26 V C 2.100 178.183 176.094 -0.019 0.000 1.051 26 V CA 1.569 63.853 62.300 -0.026 0.000 1.036 26 V CB -0.411 31.390 31.823 -0.037 0.000 0.654 26 V HN 0.363 nan 8.190 nan 0.000 0.451 27 K N 0.287 120.680 120.400 -0.011 0.000 2.147 27 K HA -0.088 4.233 4.320 0.002 0.000 0.205 27 K C 2.297 178.894 176.600 -0.006 0.000 1.049 27 K CA 1.348 57.632 56.287 -0.006 0.000 0.936 27 K CB -0.384 32.115 32.500 0.000 0.000 0.722 27 K HN 0.482 nan 8.250 nan 0.000 0.446 28 A N 1.945 124.761 122.820 -0.006 0.000 1.933 28 A HA -0.194 4.127 4.320 0.002 0.000 0.218 28 A C 1.848 179.426 177.584 -0.009 0.000 1.175 28 A CA 1.481 53.515 52.037 -0.006 0.000 0.628 28 A CB -0.251 18.746 19.000 -0.006 0.000 0.814 28 A HN 0.192 nan 8.150 nan 0.000 0.444 29 K N -0.428 119.964 120.400 -0.014 0.000 2.097 29 K HA -0.007 4.315 4.320 0.002 0.000 0.205 29 K C 1.696 178.288 176.600 -0.014 0.000 1.050 29 K CA 1.387 57.663 56.287 -0.017 0.000 0.938 29 K CB -0.322 32.162 32.500 -0.027 0.000 0.718 29 K HN 0.538 nan 8.250 nan 0.000 0.442 30 I N 1.161 121.724 120.570 -0.012 0.000 2.315 30 I HA -0.290 3.881 4.170 0.002 0.000 0.248 30 I C 2.786 178.901 176.117 -0.003 0.000 1.117 30 I CA 1.144 62.440 61.300 -0.007 0.000 1.404 30 I CB -0.228 37.769 38.000 -0.005 0.000 1.071 30 I HN 0.272 nan 8.210 nan 0.000 0.419 31 Q N 1.128 120.926 119.800 -0.003 0.000 2.096 31 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 31 Q C 1.618 177.617 176.000 -0.002 0.000 0.982 31 Q CA 2.162 57.964 55.803 -0.001 0.000 0.850 31 Q CB 0.025 28.763 28.738 -0.001 0.000 0.901 31 Q HN 0.429 nan 8.270 nan 0.000 0.422 32 D N 0.047 120.445 120.400 -0.004 0.000 2.123 32 D HA -0.153 4.488 4.640 0.002 0.000 0.196 32 D C 1.651 177.950 176.300 -0.002 0.000 0.992 32 D CA 1.305 55.303 54.000 -0.004 0.000 0.833 32 D CB 0.102 40.898 40.800 -0.007 0.000 0.954 32 D HN 0.211 nan 8.370 nan 0.000 0.455 33 K N -0.169 120.229 120.400 -0.002 0.000 2.211 33 K HA 0.053 4.374 4.320 0.002 0.000 0.201 33 K C 1.039 177.641 176.600 0.003 0.000 1.052 33 K CA 0.716 57.004 56.287 0.001 0.000 0.973 33 K CB 0.501 33.002 32.500 0.001 0.000 0.766 33 K HN 0.131 nan 8.250 nan 0.000 0.466 34 E N -0.893 119.309 120.200 0.003 0.000 2.606 34 E HA 0.101 4.452 4.350 0.002 0.000 0.224 34 E C 0.801 177.403 176.600 0.004 0.000 0.930 34 E CA 0.380 56.783 56.400 0.004 0.000 1.125 34 E CB 1.292 30.996 29.700 0.005 0.000 1.123 34 E HN 0.369 nan 8.360 nan 0.000 0.522 35 G N 1.947 110.749 108.800 0.003 0.000 2.162 35 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 35 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 35 G C 0.274 175.176 174.900 0.003 0.000 0.976 35 G CA 0.182 45.283 45.100 0.003 0.000 0.655 35 G HN 0.180 nan 8.290 nan 0.000 0.533 36 I N 1.577 122.150 120.570 0.004 0.000 2.325 36 I HA 0.288 4.459 4.170 0.002 0.000 0.291 36 I C -1.898 174.221 176.117 0.004 0.000 1.019 36 I CA -3.010 58.293 61.300 0.004 0.000 1.302 36 I CB 0.725 38.728 38.000 0.006 0.000 1.401 36 I HN -0.154 nan 8.210 nan 0.000 0.485 37 P HA 0.111 nan 4.420 nan 0.000 0.266 37 P C -1.954 175.348 177.300 0.005 0.000 1.195 37 P CA -0.911 62.191 63.100 0.004 0.000 0.768 37 P CB 0.069 31.772 31.700 0.004 0.000 0.838 38 P HA -0.202 nan 4.420 nan 0.000 0.217 38 P C 0.884 178.188 177.300 0.007 0.000 1.148 38 P CA 1.508 64.611 63.100 0.005 0.000 0.828 38 P CB -0.235 31.467 31.700 0.004 0.000 0.783 39 D N -0.928 119.476 120.400 0.007 0.000 2.371 39 D HA -0.154 4.487 4.640 0.002 0.000 0.221 39 D C 1.418 177.722 176.300 0.008 0.000 0.986 39 D CA 0.912 54.916 54.000 0.008 0.000 0.899 39 D CB -0.873 39.931 40.800 0.007 0.000 0.902 39 D HN 0.255 nan 8.370 nan 0.000 0.530 40 Q N -0.692 119.112 119.800 0.008 0.000 2.282 40 Q HA 0.149 4.490 4.340 0.002 0.000 0.206 40 Q C 0.039 176.045 176.000 0.010 0.000 0.878 40 Q CA 0.002 55.810 55.803 0.009 0.000 0.944 40 Q CB 0.602 29.345 28.738 0.008 0.000 1.100 40 Q HN 0.396 nan 8.270 nan 0.000 0.509 41 Q N 0.739 120.546 119.800 0.010 0.000 2.293 41 Q HA 0.438 4.780 4.340 0.002 0.000 0.261 41 Q C -0.730 175.278 176.000 0.013 0.000 0.960 41 Q CA -0.249 55.561 55.803 0.012 0.000 0.882 41 Q CB 1.757 30.500 28.738 0.009 0.000 1.275 41 Q HN -0.007 nan 8.270 nan 0.000 0.445 42 R N 2.185 122.695 120.500 0.016 0.000 2.562 42 R HA 0.556 4.897 4.340 0.002 0.000 0.298 42 R C -0.945 175.368 176.300 0.021 0.000 0.961 42 R CA -0.671 55.439 56.100 0.017 0.000 0.881 42 R CB 1.483 31.793 30.300 0.017 0.000 1.159 42 R HN 0.449 nan 8.270 nan 0.000 0.450 43 L N 4.208 125.438 121.223 0.013 0.000 2.322 43 L HA 0.539 4.880 4.340 0.002 0.000 0.281 43 L C -0.540 176.341 176.870 0.019 0.000 1.014 43 L CA -0.950 53.901 54.840 0.018 0.000 0.815 43 L CB 1.533 43.587 42.059 -0.009 0.000 1.247 43 L HN 0.363 nan 8.230 nan 0.000 0.421 44 I N 3.111 123.726 120.570 0.074 0.000 2.474 44 I HA 0.479 4.650 4.170 0.002 0.000 0.294 44 I C -0.772 175.458 176.117 0.188 0.000 1.005 44 I CA -0.518 60.830 61.300 0.080 0.000 1.113 44 I CB 1.655 39.692 38.000 0.062 0.000 1.289 44 I HN 0.384 nan 8.210 nan 0.000 0.436 45 F N 4.304 124.218 119.950 -0.060 0.000 2.596 45 F HA 0.628 5.156 4.527 0.001 0.000 0.311 45 F C 0.521 176.299 175.800 -0.036 0.000 1.116 45 F CA -0.420 57.562 58.000 -0.031 0.000 0.957 45 F CB 1.838 40.783 39.000 -0.091 0.000 1.250 45 F HN 0.716 nan 8.300 nan 0.000 0.444 46 A N 3.467 125.828 122.820 -0.765 0.000 2.748 46 A HA 0.151 4.472 4.320 0.002 0.000 0.297 46 A C 1.696 179.144 177.584 -0.227 0.000 1.508 46 A CA 1.735 53.445 52.037 -0.545 0.000 0.799 46 A CB -2.206 16.445 19.000 -0.580 0.000 1.011 46 A HN 2.795 nan 8.150 nan 0.000 0.500 47 G N -2.341 106.360 108.800 -0.164 0.000 2.179 47 G HA2 -0.268 3.693 3.960 0.002 0.000 0.260 47 G HA3 -0.268 3.693 3.960 0.002 0.000 0.260 47 G C 0.080 174.946 174.900 -0.057 0.000 0.977 47 G CA 1.198 46.238 45.100 -0.101 0.000 0.641 47 G HN 1.184 nan 8.290 nan 0.000 0.533 48 K N 0.032 120.405 120.400 -0.045 0.000 2.259 48 K HA 0.537 4.858 4.320 0.002 0.000 0.249 48 K C 0.071 176.655 176.600 -0.027 0.000 0.942 48 K CA -0.701 55.576 56.287 -0.016 0.000 0.816 48 K CB 1.748 34.258 32.500 0.016 0.000 1.155 48 K HN 0.200 nan 8.250 nan 0.000 0.428 49 Q N 3.038 122.830 119.800 -0.012 0.000 2.304 49 Q HA 0.190 4.531 4.340 0.002 0.000 0.260 49 Q C -0.956 175.014 176.000 -0.050 0.000 0.965 49 Q CA -0.333 55.458 55.803 -0.019 0.000 0.898 49 Q CB 0.556 29.298 28.738 0.006 0.000 1.196 49 Q HN 0.459 nan 8.270 nan 0.000 0.402 50 L N 3.805 124.958 121.223 -0.117 0.000 2.349 50 L HA 0.269 4.611 4.340 0.002 0.000 0.275 50 L C 0.234 177.123 176.870 0.032 0.000 1.115 50 L CA -0.552 54.165 54.840 -0.206 0.000 0.820 50 L CB 0.860 42.720 42.059 -0.332 0.000 1.135 50 L HN 0.561 nan 8.230 nan 0.000 0.445 51 E N 1.873 122.198 120.200 0.208 0.000 2.283 51 E HA 0.042 4.393 4.350 0.002 0.000 0.278 51 E C 0.076 176.763 176.600 0.145 0.000 1.027 51 E CA -0.347 56.154 56.400 0.168 0.000 0.843 51 E CB 1.441 31.248 29.700 0.178 0.000 1.062 51 E HN 0.460 nan 8.360 nan 0.000 0.401 52 D N 2.463 122.913 120.400 0.082 0.000 2.158 52 D HA -0.132 4.509 4.640 0.002 0.000 0.197 52 D C 1.570 177.904 176.300 0.057 0.000 0.995 52 D CA 1.434 55.469 54.000 0.059 0.000 0.846 52 D CB -0.007 40.815 40.800 0.037 0.000 0.941 52 D HN 0.678 nan 8.370 nan 0.000 0.456 53 G N -0.300 108.531 108.800 0.053 0.000 2.985 53 G HA2 -0.063 3.898 3.960 0.002 0.000 0.209 53 G HA3 -0.063 3.898 3.960 0.002 0.000 0.209 53 G C 0.784 175.698 174.900 0.023 0.000 1.165 53 G CA -0.183 44.935 45.100 0.031 0.000 0.776 53 G HN 0.011 nan 8.290 nan 0.000 0.541 54 R N 0.575 121.104 120.500 0.049 0.000 2.532 54 R HA 0.437 4.778 4.340 0.002 0.000 0.272 54 R C 0.460 176.783 176.300 0.040 0.000 1.032 54 R CA -0.219 55.883 56.100 0.003 0.000 1.089 54 R CB 0.509 30.771 30.300 -0.063 0.000 1.098 54 R HN 0.203 nan 8.270 nan 0.000 0.526 55 T N -2.334 112.215 114.554 -0.007 0.000 2.927 55 T HA 0.318 4.669 4.350 0.002 0.000 0.281 55 T C 1.810 176.546 174.700 0.060 0.000 0.998 55 T CA -0.857 61.253 62.100 0.017 0.000 1.019 55 T CB 0.761 69.620 68.868 -0.014 0.000 1.061 55 T HN 0.416 nan 8.240 nan 0.000 0.518 56 L N 1.130 122.375 121.223 0.037 0.000 2.042 56 L HA -0.141 4.200 4.340 0.002 0.000 0.210 56 L C 3.171 180.052 176.870 0.018 0.000 1.076 56 L CA 1.857 56.708 54.840 0.019 0.000 0.749 56 L CB -0.871 41.158 42.059 -0.051 0.000 0.893 56 L HN 0.957 nan 8.230 nan 0.000 0.432 57 S N -1.178 114.519 115.700 -0.005 0.000 2.399 57 S HA -0.198 4.274 4.470 0.002 0.000 0.231 57 S C 1.565 176.155 174.600 -0.017 0.000 1.022 57 S CA 1.240 59.434 58.200 -0.010 0.000 0.983 57 S CB -0.440 62.749 63.200 -0.018 0.000 0.803 57 S HN 0.367 nan 8.310 nan 0.000 0.480 58 D N 0.870 121.234 120.400 -0.059 0.000 2.182 58 D HA -0.071 4.571 4.640 0.002 0.000 0.201 58 D C 1.025 177.208 176.300 -0.194 0.000 0.986 58 D CA 1.183 55.085 54.000 -0.163 0.000 0.847 58 D CB -0.344 40.284 40.800 -0.287 0.000 0.942 58 D HN 0.652 nan 8.370 nan 0.000 0.467 59 Y N -0.302 120.005 120.300 0.011 0.000 2.468 59 Y HA 0.057 4.609 4.550 0.003 0.000 0.268 59 Y C 0.623 176.572 175.900 0.082 0.000 1.177 59 Y CA -0.399 57.734 58.100 0.055 0.000 1.265 59 Y CB 0.174 38.661 38.460 0.045 0.000 1.103 59 Y HN -0.169 nan 8.280 nan 0.000 0.522 60 N N 1.092 119.880 118.700 0.147 0.000 2.735 60 N HA -0.236 4.505 4.740 0.002 0.000 0.248 60 N C -0.931 174.638 175.510 0.098 0.000 1.083 60 N CA 0.361 53.482 53.050 0.119 0.000 0.703 60 N CB -1.499 37.077 38.487 0.148 0.000 1.005 60 N HN 0.398 nan 8.380 nan 0.000 0.550 61 I N 1.297 121.845 120.570 -0.037 0.000 2.308 61 I HA 0.070 4.241 4.170 0.002 0.000 0.293 61 I C 1.020 177.065 176.117 -0.121 0.000 1.078 61 I CA -0.095 61.054 61.300 -0.253 0.000 1.292 61 I CB 0.521 38.230 38.000 -0.485 0.000 1.423 61 I HN 0.198 nan 8.210 nan 0.000 0.493 62 Q N 5.799 125.567 119.800 -0.052 0.000 2.207 62 Q HA 0.377 4.719 4.340 0.002 0.000 0.237 62 Q C -0.276 175.702 176.000 -0.038 0.000 0.998 62 Q CA -1.177 54.612 55.803 -0.024 0.000 0.951 62 Q CB 1.329 30.081 28.738 0.022 0.000 1.213 62 Q HN 0.464 nan 8.270 nan 0.000 0.499 63 K N 0.548 120.929 120.400 -0.030 0.000 2.527 63 K HA -0.101 4.221 4.320 0.002 0.000 0.278 63 K C -0.513 176.078 176.600 -0.015 0.000 0.981 63 K CA 0.444 56.702 56.287 -0.048 0.000 1.009 63 K CB 0.314 32.794 32.500 -0.032 0.000 0.895 63 K HN 0.692 nan 8.250 nan 0.000 0.493 64 E N -0.521 119.637 120.200 -0.070 0.000 3.496 64 E HA -0.182 4.169 4.350 0.002 0.000 0.300 64 E C -0.812 175.904 176.600 0.193 0.000 0.877 64 E CA 0.756 57.195 56.400 0.066 0.000 1.050 64 E CB -1.251 28.570 29.700 0.201 0.000 1.532 64 E HN 0.721 nan 8.360 nan 0.000 0.447 65 S N 0.477 116.227 115.700 0.083 0.000 2.579 65 S HA 0.218 4.689 4.470 0.002 0.000 0.275 65 S C 0.294 175.023 174.600 0.215 0.000 1.345 65 S CA 0.106 58.404 58.200 0.162 0.000 1.031 65 S CB 1.221 64.416 63.200 -0.009 0.000 0.892 65 S HN 0.147 nan 8.310 nan 0.000 0.529 66 T N 3.479 118.213 114.554 0.301 0.000 2.770 66 T HA 0.476 4.827 4.350 0.002 0.000 0.283 66 T C -0.175 174.667 174.700 0.237 0.000 0.988 66 T CA -0.492 61.745 62.100 0.228 0.000 0.957 66 T CB 0.283 69.240 68.868 0.149 0.000 0.930 66 T HN 0.324 nan 8.240 nan 0.000 0.443 67 L N 2.792 124.074 121.223 0.098 0.000 2.387 67 L HA 0.595 4.936 4.340 0.002 0.000 0.266 67 L C -0.212 176.628 176.870 -0.050 0.000 1.059 67 L CA -1.083 53.834 54.840 0.130 0.000 0.801 67 L CB 0.800 42.878 42.059 0.032 0.000 1.223 67 L HN 0.636 nan 8.230 nan 0.000 0.456 68 H N 0.778 119.901 119.070 0.089 0.000 2.489 68 H HA 0.456 5.013 4.556 0.002 0.000 0.343 68 H C -0.894 174.454 175.328 0.033 0.000 1.086 68 H CA -0.524 55.556 56.048 0.054 0.000 1.198 68 H CB 1.989 31.775 29.762 0.040 0.000 1.490 68 H HN 0.257 nan 8.280 nan 0.000 0.504 69 L N 4.373 125.657 121.223 0.102 0.000 2.275 69 L HA 0.490 4.832 4.340 0.002 0.000 0.288 69 L C -1.199 175.711 176.870 0.066 0.000 1.046 69 L CA -0.415 54.463 54.840 0.063 0.000 0.805 69 L CB 0.741 42.820 42.059 0.032 0.000 1.193 69 L HN 0.443 nan 8.230 nan 0.000 0.426 70 V N 6.407 126.352 119.914 0.050 0.000 2.487 70 V HA 0.387 4.508 4.120 0.002 0.000 0.298 70 V C -0.042 176.068 176.094 0.026 0.000 1.028 70 V CA -0.707 61.616 62.300 0.038 0.000 0.860 70 V CB 1.750 33.593 31.823 0.032 0.000 0.991 70 V HN 0.577 nan 8.190 nan 0.000 0.427 71 L N 5.441 126.677 121.223 0.022 0.000 2.278 71 L HA 0.663 5.004 4.340 0.002 0.000 0.287 71 L C 0.056 176.934 176.870 0.013 0.000 1.072 71 L CA -0.109 54.741 54.840 0.016 0.000 0.819 71 L CB 0.652 42.720 42.059 0.014 0.000 1.176 71 L HN 0.657 nan 8.230 nan 0.000 0.435 72 R N 3.462 123.970 120.500 0.012 0.000 2.523 72 R HA 0.349 4.691 4.340 0.002 0.000 0.278 72 R C -1.610 174.696 176.300 0.010 0.000 1.150 72 R CA -0.676 55.430 56.100 0.011 0.000 0.987 72 R CB 1.166 31.472 30.300 0.011 0.000 1.232 72 R HN 0.407 nan 8.270 nan 0.000 0.424 73 L N 4.023 125.251 121.223 0.009 0.000 2.455 73 L HA 0.342 4.683 4.340 0.002 0.000 0.272 73 L C 0.396 177.271 176.870 0.009 0.000 1.174 73 L CA 0.470 55.315 54.840 0.008 0.000 0.869 73 L CB 0.394 42.457 42.059 0.007 0.000 1.130 73 L HN 0.710 nan 8.230 nan 0.000 0.474 74 R N 3.241 123.747 120.500 0.009 0.000 2.694 74 R HA 0.398 4.739 4.340 0.002 0.000 0.268 74 R C 0.316 176.622 176.300 0.009 0.000 1.061 74 R CA 0.292 56.398 56.100 0.010 0.000 1.133 74 R CB 0.370 30.676 30.300 0.011 0.000 1.020 74 R HN 0.847 nan 8.270 nan 0.000 0.475 75 G N 0.778 109.583 108.800 0.009 0.000 2.664 75 G HA2 0.347 4.308 3.960 0.002 0.000 0.242 75 G HA3 0.347 4.308 3.960 0.002 0.000 0.242 75 G C -0.158 174.747 174.900 0.008 0.000 1.225 75 G CA -0.274 44.831 45.100 0.008 0.000 0.849 75 G HN 0.760 nan 8.290 nan 0.000 0.581 76 G N 0.000 108.804 108.800 0.007 0.000 5.446 76 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.104 45.100 0.006 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925