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 2a6c_1_B DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHXKX RSQLLIVLQE HLRNSGLTQF KAAELLGVTQ PRVSDLXRGK DATA SEQUENCE IDLFSLESLI DXITSIGLKV EINIKD 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.000 -6 I C 0.000 175.956 176.117 -0.268 0.000 0.000 -6 I CA 0.000 61.209 61.300 -0.151 0.000 0.000 -6 I CB 0.000 37.894 38.000 -0.177 0.000 0.000 -5 H N 4.712 123.546 119.070 -0.394 0.000 2.525 -5 H HA 0.653 5.209 4.556 -0.000 0.000 0.339 -5 H C -0.543 174.382 175.328 -0.672 0.000 1.109 -5 H CA 0.300 56.105 56.048 -0.404 0.000 1.352 -5 H CB 0.741 30.316 29.762 -0.311 0.000 1.461 -5 H HN 0.647 nan 8.280 nan 0.000 0.533 -4 H N 4.235 122.815 119.070 -0.817 0.000 2.609 -4 H HA 0.201 4.757 4.556 -0.000 0.000 0.344 -4 H C -0.075 174.719 175.328 -0.890 0.000 1.040 -4 H CA -0.688 54.975 56.048 -0.641 0.000 1.216 -4 H CB 0.859 30.381 29.762 -0.400 0.000 1.529 -4 H HN 0.700 nan 8.280 nan 0.000 0.519 -3 H N 1.865 120.731 119.070 -0.340 0.000 2.615 -3 H HA 0.113 4.669 4.556 0.000 0.000 0.363 -3 H C 0.663 175.742 175.328 -0.415 0.000 1.148 -3 H CA 0.339 56.270 56.048 -0.195 0.000 1.401 -3 H CB 1.540 31.314 29.762 0.021 0.000 1.461 -3 H HN 0.744 nan 8.280 nan 0.000 0.588 -2 H N 0.142 119.297 119.070 0.141 0.000 3.535 -2 H HA 0.148 4.705 4.556 0.000 0.000 0.260 -2 H C 0.140 175.293 175.328 -0.292 0.000 1.173 -2 H CA 0.085 56.086 56.048 -0.078 0.000 1.168 -2 H CB 1.403 31.084 29.762 -0.135 0.000 1.568 -2 H HN 0.564 nan 8.280 nan 0.000 0.602 -1 H N -0.119 119.075 119.070 0.208 0.000 2.941 -1 H HA 0.249 4.805 4.556 0.000 0.000 0.344 -1 H C -0.001 175.405 175.328 0.129 0.000 1.235 -1 H CA -0.537 55.569 56.048 0.097 0.000 1.149 -1 H CB 1.725 31.521 29.762 0.057 0.000 1.885 -1 H HN 0.232 nan 8.280 nan 0.000 0.558 5 S N 1.245 116.946 115.700 0.002 0.000 2.356 5 S HA -0.197 4.273 4.470 0.000 0.000 0.223 5 S C 1.750 176.338 174.600 -0.019 0.000 1.032 5 S CA 1.885 60.079 58.200 -0.010 0.000 1.005 5 S CB 0.020 63.221 63.200 0.003 0.000 0.867 5 S HN 0.348 nan 8.310 nan 0.000 0.449 6 Q N 0.193 119.988 119.800 -0.008 0.000 2.061 6 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 6 Q C 2.212 178.199 176.000 -0.023 0.000 0.984 6 Q CA 1.854 57.651 55.803 -0.009 0.000 0.846 6 Q CB -0.285 28.453 28.738 0.000 0.000 0.902 6 Q HN 0.618 nan 8.270 nan 0.000 0.421 7 L N 0.415 121.617 121.223 -0.034 0.000 2.109 7 L HA -0.153 4.187 4.340 0.000 0.000 0.207 7 L C 2.630 179.448 176.870 -0.086 0.000 1.086 7 L CA 0.527 55.335 54.840 -0.054 0.000 0.760 7 L CB -0.396 41.630 42.059 -0.054 0.000 0.910 7 L HN 0.313 nan 8.230 nan 0.000 0.437 8 L N 0.042 121.197 121.223 -0.114 0.000 2.046 8 L HA -0.217 4.123 4.340 0.000 0.000 0.208 8 L C 2.480 179.286 176.870 -0.108 0.000 1.077 8 L CA 1.457 56.191 54.840 -0.176 0.000 0.747 8 L CB -0.096 41.831 42.059 -0.221 0.000 0.896 8 L HN 0.102 nan 8.230 nan 0.000 0.432 9 I N -1.243 119.291 120.570 -0.060 0.000 2.208 9 I HA -0.302 3.868 4.170 0.000 0.000 0.245 9 I C 2.392 178.513 176.117 0.005 0.000 1.097 9 I CA 1.225 62.509 61.300 -0.027 0.000 1.363 9 I CB -0.306 37.686 38.000 -0.014 0.000 1.051 9 I HN 0.096 nan 8.210 nan 0.000 0.413 10 V N 1.014 120.935 119.914 0.012 0.000 2.282 10 V HA -0.313 3.807 4.120 0.000 0.000 0.249 10 V C 2.389 178.548 176.094 0.108 0.000 1.057 10 V CA 1.905 64.249 62.300 0.074 0.000 1.032 10 V CB -0.516 31.307 31.823 0.000 0.000 0.645 10 V HN 0.371 nan 8.190 nan 0.000 0.447 11 L N -0.850 120.370 121.223 -0.005 0.000 2.046 11 L HA -0.241 4.099 4.340 0.000 0.000 0.208 11 L C 2.707 179.586 176.870 0.015 0.000 1.077 11 L CA 1.665 56.493 54.840 -0.019 0.000 0.747 11 L CB -0.561 41.441 42.059 -0.095 0.000 0.896 11 L HN 0.372 nan 8.230 nan 0.000 0.432 12 Q N -0.248 119.544 119.800 -0.012 0.000 2.061 12 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 12 Q C 2.145 178.152 176.000 0.012 0.000 0.984 12 Q CA 1.859 57.656 55.803 -0.010 0.000 0.846 12 Q CB -0.103 28.620 28.738 -0.026 0.000 0.902 12 Q HN 0.546 nan 8.270 nan 0.000 0.421 13 E N -0.568 119.648 120.200 0.027 0.000 2.106 13 E HA -0.179 4.171 4.350 0.000 0.000 0.192 13 E C 1.825 178.387 176.600 -0.064 0.000 0.984 13 E CA 0.925 57.312 56.400 -0.021 0.000 0.806 13 E CB -0.025 29.653 29.700 -0.036 0.000 0.750 13 E HN 0.451 nan 8.360 nan 0.000 0.458 14 H N 0.251 119.306 119.070 -0.026 0.000 2.395 14 H HA 0.000 4.557 4.556 0.001 0.000 0.299 14 H C 2.003 177.319 175.328 -0.020 0.000 1.070 14 H CA 0.950 56.985 56.048 -0.022 0.000 1.356 14 H CB 0.061 29.808 29.762 -0.024 0.000 1.401 14 H HN 0.051 nan 8.280 nan 0.000 0.524 15 L N -0.200 121.075 121.223 0.087 0.000 2.109 15 L HA -0.096 4.244 4.340 0.000 0.000 0.207 15 L C 2.379 179.258 176.870 0.016 0.000 1.086 15 L CA 0.901 55.764 54.840 0.039 0.000 0.760 15 L CB -0.239 41.834 42.059 0.024 0.000 0.910 15 L HN 0.204 nan 8.230 nan 0.000 0.437 16 R N 0.918 121.420 120.500 0.003 0.000 2.127 16 R HA -0.145 4.195 4.340 0.000 0.000 0.238 16 R C 1.038 177.330 176.300 -0.014 0.000 1.134 16 R CA 1.548 57.643 56.100 -0.008 0.000 0.975 16 R CB -0.337 29.953 30.300 -0.016 0.000 0.865 16 R HN 0.525 nan 8.270 nan 0.000 0.447 17 N N -0.715 117.969 118.700 -0.027 0.000 2.328 17 N HA -0.031 4.709 4.740 0.000 0.000 0.247 17 N C 0.533 176.034 175.510 -0.014 0.000 1.165 17 N CA 0.156 53.190 53.050 -0.026 0.000 0.873 17 N CB 0.521 38.982 38.487 -0.045 0.000 1.125 17 N HN -0.032 nan 8.380 nan 0.000 0.513 18 S N -1.316 114.383 115.700 -0.000 0.000 2.489 18 S HA 0.190 4.660 4.470 0.000 0.000 0.228 18 S C 1.562 176.167 174.600 0.009 0.000 0.995 18 S CA 0.425 58.631 58.200 0.010 0.000 0.934 18 S CB -0.753 62.459 63.200 0.019 0.000 0.771 18 S HN 0.591 nan 8.310 nan 0.000 0.522 19 G N 0.796 109.600 108.800 0.008 0.000 2.143 19 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 19 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 19 G C -0.167 174.744 174.900 0.018 0.000 0.991 19 G CA 0.446 45.553 45.100 0.011 0.000 0.689 19 G HN 0.558 nan 8.290 nan 0.000 0.522 20 L N 1.095 122.329 121.223 0.019 0.000 2.325 20 L HA 0.653 4.993 4.340 0.000 0.000 0.278 20 L C 1.263 178.154 176.870 0.036 0.000 1.023 20 L CA -0.577 54.277 54.840 0.023 0.000 0.811 20 L CB 1.743 43.808 42.059 0.009 0.000 1.249 20 L HN 0.311 nan 8.230 nan 0.000 0.431 21 T N -2.026 112.564 114.554 0.059 0.000 2.788 21 T HA 0.134 4.484 4.350 0.000 0.000 0.280 21 T C 0.793 175.541 174.700 0.080 0.000 0.984 21 T CA -0.542 61.607 62.100 0.081 0.000 0.972 21 T CB 1.133 70.078 68.868 0.128 0.000 1.039 21 T HN 0.598 nan 8.240 nan 0.000 0.530 22 Q N -0.699 119.157 119.800 0.092 0.000 2.096 22 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 22 Q C 1.821 177.889 176.000 0.112 0.000 0.982 22 Q CA 1.539 57.394 55.803 0.087 0.000 0.850 22 Q CB -0.363 28.429 28.738 0.089 0.000 0.901 22 Q HN 0.769 nan 8.270 nan 0.000 0.422 23 F N 1.829 121.788 119.950 0.016 0.000 2.065 23 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 23 F C 1.960 177.769 175.800 0.015 0.000 1.112 23 F CA 1.524 59.533 58.000 0.015 0.000 1.212 23 F CB -0.029 38.978 39.000 0.012 0.000 0.975 23 F HN -0.134 nan 8.300 nan 0.000 0.476 24 K N 0.569 120.893 120.400 -0.126 0.000 2.097 24 K HA -0.008 4.312 4.320 0.000 0.000 0.205 24 K C 2.326 178.825 176.600 -0.168 0.000 1.050 24 K CA 1.105 57.256 56.287 -0.226 0.000 0.938 24 K CB -1.062 31.419 32.500 -0.032 0.000 0.718 24 K HN 0.390 nan 8.250 nan 0.000 0.442 25 A N 1.557 124.330 122.820 -0.079 0.000 1.933 25 A HA -0.087 4.233 4.320 0.000 0.000 0.218 25 A C 2.404 179.946 177.584 -0.070 0.000 1.175 25 A CA 1.949 53.955 52.037 -0.051 0.000 0.628 25 A CB -0.496 18.498 19.000 -0.010 0.000 0.814 25 A HN 0.294 nan 8.150 nan 0.000 0.444 26 A N -0.682 122.081 122.820 -0.094 0.000 1.898 26 A HA -0.086 4.235 4.320 0.000 0.000 0.216 26 A C 2.067 179.576 177.584 -0.126 0.000 1.181 26 A CA 2.018 54.005 52.037 -0.082 0.000 0.620 26 A CB -0.737 18.226 19.000 -0.062 0.000 0.819 26 A HN 0.513 nan 8.150 nan 0.000 0.442 27 E N -0.375 119.684 120.200 -0.235 0.000 2.051 27 E HA -0.185 4.165 4.350 0.000 0.000 0.192 27 E C 2.048 178.573 176.600 -0.125 0.000 0.991 27 E CA 1.376 57.645 56.400 -0.217 0.000 0.799 27 E CB -0.694 28.807 29.700 -0.331 0.000 0.748 27 E HN 0.609 nan 8.360 nan 0.000 0.449 28 L N 0.259 121.415 121.223 -0.112 0.000 2.013 28 L HA -0.061 4.279 4.340 0.000 0.000 0.212 28 L C 2.441 179.284 176.870 -0.046 0.000 1.073 28 L CA 2.058 56.858 54.840 -0.066 0.000 0.753 28 L CB -0.446 41.581 42.059 -0.053 0.000 0.890 28 L HN 0.339 nan 8.230 nan 0.000 0.432 29 L N -0.719 120.480 121.223 -0.041 0.000 2.341 29 L HA 0.190 4.530 4.340 0.000 0.000 0.214 29 L C 1.516 178.376 176.870 -0.017 0.000 1.115 29 L CA 0.561 55.389 54.840 -0.020 0.000 0.820 29 L CB -0.698 41.358 42.059 -0.003 0.000 0.944 29 L HN 0.553 nan 8.230 nan 0.000 0.452 30 G N 0.988 109.770 108.800 -0.030 0.000 2.182 30 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 30 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 30 G C 0.059 174.954 174.900 -0.009 0.000 1.042 30 G CA 0.233 45.319 45.100 -0.023 0.000 0.775 30 G HN 0.280 nan 8.290 nan 0.000 0.501 31 V N -3.086 116.826 119.914 -0.004 0.000 3.113 31 V HA 0.971 5.091 4.120 0.000 0.000 0.316 31 V C 0.770 176.871 176.094 0.011 0.000 1.125 31 V CA -0.088 62.221 62.300 0.014 0.000 1.026 31 V CB 1.441 33.291 31.823 0.044 0.000 1.080 31 V HN 1.176 nan 8.190 nan 0.000 0.444 32 T N -1.002 113.565 114.554 0.022 0.000 2.828 32 T HA 0.282 4.632 4.350 0.000 0.000 0.290 32 T C 0.836 175.564 174.700 0.046 0.000 1.019 32 T CA 0.288 62.407 62.100 0.032 0.000 1.031 32 T CB 0.872 69.758 68.868 0.029 0.000 1.001 32 T HN 0.789 nan 8.240 nan 0.000 0.531 33 Q N 0.648 120.487 119.800 0.066 0.000 2.124 33 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 33 Q C -0.618 175.425 176.000 0.072 0.000 0.977 33 Q CA 1.267 57.119 55.803 0.082 0.000 0.850 33 Q CB -1.282 27.528 28.738 0.120 0.000 0.901 33 Q HN 0.623 nan 8.270 nan 0.000 0.429 34 P HA -0.174 nan 4.420 nan 0.000 0.216 34 P C 0.939 178.278 177.300 0.064 0.000 1.150 34 P CA 1.173 64.305 63.100 0.053 0.000 0.837 34 P CB 0.037 31.759 31.700 0.036 0.000 0.786 35 R N 0.169 120.705 120.500 0.061 0.000 2.073 35 R HA -0.092 4.248 4.340 0.000 0.000 0.234 35 R C 1.953 178.356 176.300 0.171 0.000 1.134 35 R CA 1.573 57.727 56.100 0.090 0.000 0.952 35 R CB -1.564 28.775 30.300 0.065 0.000 0.850 35 R HN -0.014 nan 8.270 nan 0.000 0.433 36 V N 0.180 120.165 119.914 0.120 0.000 2.343 36 V HA -0.230 3.890 4.120 0.000 0.000 0.247 36 V C 2.360 178.515 176.094 0.103 0.000 1.051 36 V CA 2.041 64.404 62.300 0.105 0.000 1.036 36 V CB -0.768 31.094 31.823 0.066 0.000 0.654 36 V HN 0.537 nan 8.190 nan 0.000 0.451 37 S N 0.131 115.889 115.700 0.095 0.000 2.365 37 S HA -0.285 4.185 4.470 0.000 0.000 0.225 37 S C 1.795 176.462 174.600 0.112 0.000 1.039 37 S CA 2.136 60.388 58.200 0.086 0.000 1.033 37 S CB -0.517 62.726 63.200 0.071 0.000 0.887 37 S HN 0.652 nan 8.310 nan 0.000 0.447 38 D N 0.856 121.350 120.400 0.156 0.000 2.149 38 D HA -0.021 4.619 4.640 0.000 0.000 0.198 38 D C 1.079 177.567 176.300 0.312 0.000 0.990 38 D CA 0.470 54.611 54.000 0.234 0.000 0.839 38 D CB -0.686 40.251 40.800 0.229 0.000 0.948 38 D HN 0.350 nan 8.370 nan 0.000 0.460 42 G N 2.549 111.371 108.800 0.037 0.000 2.225 42 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 42 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 42 G C -0.130 174.814 174.900 0.074 0.000 1.060 42 G CA 0.330 45.444 45.100 0.023 0.000 0.833 42 G HN 0.163 nan 8.290 nan 0.000 0.498 43 K N 0.614 121.108 120.400 0.157 0.000 2.307 43 K HA 0.326 4.646 4.320 0.000 0.000 0.240 43 K C 2.140 178.928 176.600 0.312 0.000 1.214 43 K CA 0.058 56.468 56.287 0.205 0.000 1.149 43 K CB -0.164 32.462 32.500 0.210 0.000 1.668 43 K HN 0.680 nan 8.250 nan 0.000 0.314 44 I N -0.995 119.699 120.570 0.207 0.000 2.423 44 I HA -0.272 3.898 4.170 0.000 0.000 0.254 44 I C 1.562 177.841 176.117 0.271 0.000 1.151 44 I CA 1.351 62.790 61.300 0.232 0.000 1.421 44 I CB -0.287 37.772 38.000 0.097 0.000 1.079 44 I HN 0.332 nan 8.210 nan 0.000 0.431 45 D N 2.058 122.575 120.400 0.193 0.000 2.350 45 D HA -0.154 4.486 4.640 0.000 0.000 0.216 45 D C 1.881 178.300 176.300 0.197 0.000 0.968 45 D CA 0.922 55.021 54.000 0.165 0.000 0.894 45 D CB -0.258 40.582 40.800 0.066 0.000 0.909 45 D HN 0.519 nan 8.370 nan 0.000 0.520 46 L N -1.002 120.316 121.223 0.157 0.000 2.592 46 L HA 0.205 4.545 4.340 0.000 0.000 0.227 46 L C 0.034 176.747 176.870 -0.263 0.000 1.127 46 L CA -0.048 54.731 54.840 -0.102 0.000 0.884 46 L CB -0.045 41.848 42.059 -0.277 0.000 1.065 46 L HN -0.172 nan 8.230 nan 0.000 0.457 47 F N 0.074 120.118 119.950 0.156 0.000 2.427 47 F HA 0.267 4.794 4.527 0.001 0.000 0.348 47 F C 0.902 176.681 175.800 -0.036 0.000 1.125 47 F CA -0.968 57.075 58.000 0.072 0.000 0.989 47 F CB 1.439 40.451 39.000 0.020 0.000 1.165 47 F HN -0.156 nan 8.300 nan 0.000 0.442 48 S N 3.301 119.068 115.700 0.111 0.000 2.593 48 S HA 0.295 4.765 4.470 0.000 0.000 0.269 48 S C 1.125 175.705 174.600 -0.034 0.000 1.334 48 S CA -0.718 57.439 58.200 -0.072 0.000 1.015 48 S CB 0.812 64.053 63.200 0.068 0.000 0.912 48 S HN 0.701 nan 8.310 nan 0.000 0.541 49 L N 0.389 121.552 121.223 -0.100 0.000 2.131 49 L HA -0.090 4.251 4.340 0.000 0.000 0.210 49 L C 2.859 179.712 176.870 -0.028 0.000 1.092 49 L CA 1.772 56.574 54.840 -0.064 0.000 0.759 49 L CB -0.781 41.215 42.059 -0.104 0.000 0.903 49 L HN 0.863 nan 8.230 nan 0.000 0.435 50 E N 0.928 121.116 120.200 -0.019 0.000 2.033 50 E HA -0.263 4.087 4.350 0.000 0.000 0.199 50 E C 2.274 178.885 176.600 0.019 0.000 1.011 50 E CA 2.213 58.611 56.400 -0.003 0.000 0.815 50 E CB -0.181 29.519 29.700 -0.000 0.000 0.755 50 E HN 0.447 nan 8.360 nan 0.000 0.451 51 S N -0.096 115.635 115.700 0.052 0.000 2.382 51 S HA -0.161 4.309 4.470 0.000 0.000 0.228 51 S C 2.155 176.811 174.600 0.093 0.000 1.027 51 S CA 1.339 59.594 58.200 0.092 0.000 0.991 51 S CB -0.645 62.648 63.200 0.155 0.000 0.823 51 S HN 0.336 nan 8.310 nan 0.000 0.469 52 L N 0.647 121.916 121.223 0.077 0.000 2.027 52 L HA 0.043 4.383 4.340 0.000 0.000 0.206 52 L C 2.692 179.551 176.870 -0.019 0.000 1.074 52 L CA 1.301 56.147 54.840 0.011 0.000 0.745 52 L CB -0.566 41.483 42.059 -0.017 0.000 0.898 52 L HN 0.290 nan 8.230 nan 0.000 0.433 53 I N -0.682 119.878 120.570 -0.018 0.000 2.226 53 I HA -0.208 3.962 4.170 0.000 0.000 0.245 53 I C 0.917 177.020 176.117 -0.024 0.000 1.100 53 I CA 0.629 61.912 61.300 -0.028 0.000 1.374 53 I CB -0.379 37.605 38.000 -0.028 0.000 1.057 53 I HN 0.252 nan 8.210 nan 0.000 0.413 57 T N -0.423 114.096 114.554 -0.058 0.000 2.788 57 T HA -0.167 4.183 4.350 0.000 0.000 0.268 57 T C 1.842 176.517 174.700 -0.041 0.000 1.044 57 T CA 1.838 63.910 62.100 -0.047 0.000 1.139 57 T CB -0.530 68.317 68.868 -0.034 0.000 0.867 57 T HN 0.419 nan 8.240 nan 0.000 0.454 58 S N 2.125 117.803 115.700 -0.036 0.000 2.507 58 S HA 0.029 4.499 4.470 0.000 0.000 0.235 58 S C 1.808 176.389 174.600 -0.032 0.000 0.988 58 S CA 0.571 58.754 58.200 -0.029 0.000 0.944 58 S CB -1.090 62.097 63.200 -0.022 0.000 0.762 58 S HN 0.884 nan 8.310 nan 0.000 0.526 59 I N -3.237 117.306 120.570 -0.045 0.000 3.941 59 I HA 0.615 4.785 4.170 0.000 0.000 0.335 59 I C 1.184 177.274 176.117 -0.046 0.000 1.402 59 I CA 0.004 61.278 61.300 -0.042 0.000 1.112 59 I CB -0.219 37.753 38.000 -0.046 0.000 1.043 59 I HN 0.273 nan 8.210 nan 0.000 0.395 60 G N 1.854 110.626 108.800 -0.046 0.000 2.132 60 G HA2 -0.209 3.751 3.960 0.000 0.000 0.234 60 G HA3 -0.209 3.751 3.960 0.000 0.000 0.234 60 G C -0.079 174.790 174.900 -0.051 0.000 0.989 60 G CA 0.080 45.158 45.100 -0.038 0.000 0.676 60 G HN 0.400 nan 8.290 nan 0.000 0.522 61 L N 0.400 121.572 121.223 -0.084 0.000 2.357 61 L HA 0.509 4.849 4.340 0.000 0.000 0.273 61 L C 0.725 177.554 176.870 -0.067 0.000 1.080 61 L CA -0.970 53.812 54.840 -0.097 0.000 0.803 61 L CB 1.276 43.225 42.059 -0.183 0.000 1.174 61 L HN -0.000 nan 8.230 nan 0.000 0.443 62 K N 1.584 121.953 120.400 -0.051 0.000 2.201 62 K HA 0.495 4.815 4.320 0.000 0.000 0.278 62 K C -0.529 176.048 176.600 -0.039 0.000 1.027 62 K CA -0.590 55.675 56.287 -0.037 0.000 0.909 62 K CB 1.748 34.233 32.500 -0.024 0.000 1.062 62 K HN 0.365 nan 8.250 nan 0.000 0.465 63 V N 2.164 122.057 119.914 -0.035 0.000 2.448 63 V HA 0.394 4.514 4.120 0.000 0.000 0.295 63 V C -0.238 175.842 176.094 -0.024 0.000 1.025 63 V CA -0.725 61.556 62.300 -0.032 0.000 0.859 63 V CB 1.922 33.724 31.823 -0.036 0.000 0.988 63 V HN 0.815 nan 8.190 nan 0.000 0.431 64 E N 4.652 124.841 120.200 -0.019 0.000 2.210 64 E HA 0.625 4.975 4.350 0.000 0.000 0.266 64 E C -0.698 175.894 176.600 -0.013 0.000 0.883 64 E CA -0.505 55.887 56.400 -0.014 0.000 0.761 64 E CB 2.692 32.385 29.700 -0.011 0.000 1.156 64 E HN 0.622 nan 8.360 nan 0.000 0.412 65 I N 2.800 123.363 120.570 -0.012 0.000 2.354 65 I HA 0.431 4.601 4.170 0.000 0.000 0.292 65 I C -0.282 175.831 176.117 -0.006 0.000 0.989 65 I CA -0.801 60.493 61.300 -0.011 0.000 1.188 65 I CB 1.439 39.430 38.000 -0.014 0.000 1.342 65 I HN 0.415 nan 8.210 nan 0.000 0.457 66 N N 6.610 125.309 118.700 -0.003 0.000 2.372 66 N HA 0.597 5.337 4.740 0.000 0.000 0.285 66 N C -1.055 174.457 175.510 0.003 0.000 1.008 66 N CA -0.379 52.671 53.050 -0.000 0.000 0.880 66 N CB 1.927 40.414 38.487 0.001 0.000 1.239 66 N HN 0.426 nan 8.380 nan 0.000 0.484 67 I N 0.987 121.559 120.570 0.003 0.000 2.404 67 I HA 0.403 4.573 4.170 0.000 0.000 0.293 67 I C -0.191 175.930 176.117 0.006 0.000 0.992 67 I CA -0.610 60.693 61.300 0.006 0.000 1.149 67 I CB 1.421 39.424 38.000 0.004 0.000 1.315 67 I HN 0.071 nan 8.210 nan 0.000 0.446 68 K N 2.902 123.307 120.400 0.009 0.000 2.375 68 K HA 0.709 5.029 4.320 0.000 0.000 0.249 68 K C -0.465 176.141 176.600 0.010 0.000 0.942 68 K CA -0.472 55.820 56.287 0.008 0.000 0.806 68 K CB 1.773 34.279 32.500 0.009 0.000 1.227 68 K HN 0.804 nan 8.250 nan 0.000 0.430 69 D N 0.000 120.405 120.400 0.008 0.000 6.856 69 D HA 0.000 4.640 4.640 0.000 0.000 0.175 69 D CA 0.000 54.005 54.000 0.008 0.000 0.868 69 D CB 0.000 40.804 40.800 0.006 0.000 0.688 69 D HN 0.000 nan 8.370 nan 0.000 0.683