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 1yiw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.794 176.870 -0.127 0.000 0.000 1 L CA 0.000 54.784 54.840 -0.093 0.000 0.000 1 L CB 0.000 42.003 42.059 -0.093 0.000 0.000 2 Q N 4.345 124.041 119.800 -0.172 0.000 2.293 2 Q HA 0.832 5.171 4.340 -0.000 0.000 0.261 2 Q C -0.908 174.851 176.000 -0.402 0.000 0.960 2 Q CA -0.682 54.967 55.803 -0.257 0.000 0.882 2 Q CB 2.363 30.946 28.738 -0.258 0.000 1.275 2 Q HN 0.690 nan 8.270 nan 0.000 0.445 3 I N -1.773 118.533 120.570 -0.440 0.000 3.042 3 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 3 I C -1.255 174.523 176.117 -0.566 0.000 1.117 3 I CA -1.166 59.837 61.300 -0.496 0.000 1.003 3 I CB 1.852 39.690 38.000 -0.271 0.000 1.228 3 I HN 0.379 nan 8.210 nan 0.000 0.443 4 F N 2.273 122.189 119.950 -0.057 0.000 2.480 4 F HA 0.722 5.249 4.527 -0.000 0.000 0.329 4 F C -0.310 175.441 175.800 -0.082 0.000 1.091 4 F CA -1.095 56.872 58.000 -0.055 0.000 0.972 4 F CB 2.260 41.233 39.000 -0.045 0.000 1.150 4 F HN 0.111 nan 8.300 nan 0.000 0.467 5 V N 3.145 123.131 119.914 0.120 0.000 2.531 5 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 5 V C -0.507 175.599 176.094 0.021 0.000 1.034 5 V CA -1.169 61.143 62.300 0.020 0.000 0.865 5 V CB 1.757 33.584 31.823 0.006 0.000 0.995 5 V HN 0.540 nan 8.190 nan 0.000 0.424 6 K N 3.253 123.640 120.400 -0.023 0.000 2.227 6 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 6 K C 0.467 177.096 176.600 0.047 0.000 1.041 6 K CA -0.218 56.084 56.287 0.024 0.000 0.905 6 K CB 1.828 34.373 32.500 0.074 0.000 1.068 6 K HN 0.936 nan 8.250 nan 0.000 0.470 7 T N -0.983 113.595 114.554 0.041 0.000 2.814 7 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 7 T C 1.696 176.422 174.700 0.043 0.000 0.998 7 T CA -0.696 61.427 62.100 0.037 0.000 0.935 7 T CB 0.405 69.289 68.868 0.026 0.000 1.167 7 T HN 0.451 nan 8.240 nan 0.000 0.545 8 L N 0.596 121.839 121.223 0.033 0.000 2.275 8 L HA 0.002 4.341 4.340 -0.000 0.000 0.215 8 L C 2.787 179.671 176.870 0.024 0.000 1.119 8 L CA 1.526 56.384 54.840 0.029 0.000 0.790 8 L CB -0.924 41.147 42.059 0.021 0.000 0.919 8 L HN 0.974 nan 8.230 nan 0.000 0.443 9 T N -4.498 110.069 114.554 0.021 0.000 3.107 9 T HA 0.255 4.605 4.350 -0.000 0.000 0.249 9 T C 1.444 176.155 174.700 0.017 0.000 1.096 9 T CA 0.468 62.577 62.100 0.016 0.000 1.012 9 T CB 0.695 69.570 68.868 0.012 0.000 0.977 9 T HN 0.433 nan 8.240 nan 0.000 0.527 10 G N 1.609 110.425 108.800 0.026 0.000 2.176 10 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 10 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 10 G C 0.010 174.920 174.900 0.017 0.000 0.979 10 G CA 0.177 45.293 45.100 0.028 0.000 0.641 10 G HN 0.842 nan 8.290 nan 0.000 0.530 11 K N 1.363 121.771 120.400 0.014 0.000 2.489 11 K HA 0.351 4.670 4.320 -0.000 0.000 0.278 11 K C -0.080 176.525 176.600 0.009 0.000 1.000 11 K CA 0.653 56.945 56.287 0.008 0.000 1.012 11 K CB 0.114 32.621 32.500 0.011 0.000 0.903 11 K HN 0.108 nan 8.250 nan 0.000 0.485 12 T N 5.786 120.338 114.554 -0.004 0.000 2.767 12 T HA 0.354 4.704 4.350 -0.000 0.000 0.288 12 T C 0.114 174.836 174.700 0.037 0.000 0.963 12 T CA -0.681 61.419 62.100 0.001 0.000 1.019 12 T CB 0.266 69.092 68.868 -0.071 0.000 0.923 12 T HN 0.580 nan 8.240 nan 0.000 0.468 13 I N -0.139 120.475 120.570 0.073 0.000 2.693 13 I HA 0.754 4.924 4.170 -0.000 0.000 0.303 13 I C -0.543 175.669 176.117 0.159 0.000 1.025 13 I CA -0.800 60.552 61.300 0.087 0.000 1.086 13 I CB 2.258 40.288 38.000 0.050 0.000 1.268 13 I HN 0.331 nan 8.210 nan 0.000 0.440 14 T N 6.075 120.716 114.554 0.144 0.000 2.797 14 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 14 T C -0.295 174.412 174.700 0.013 0.000 0.991 14 T CA -0.473 61.706 62.100 0.131 0.000 0.979 14 T CB 1.465 70.442 68.868 0.181 0.000 0.943 14 T HN 0.402 nan 8.240 nan 0.000 0.444 15 L N 2.097 123.283 121.223 -0.061 0.000 2.354 15 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 15 L C -0.195 176.619 176.870 -0.094 0.000 1.005 15 L CA -1.169 53.633 54.840 -0.064 0.000 0.819 15 L CB 2.074 44.095 42.059 -0.063 0.000 1.311 15 L HN 0.475 nan 8.230 nan 0.000 0.423 16 E N 1.975 122.135 120.200 -0.068 0.000 2.156 16 E HA 0.567 4.917 4.350 -0.000 0.000 0.279 16 E C -1.146 175.416 176.600 -0.064 0.000 0.965 16 E CA -0.494 55.864 56.400 -0.070 0.000 0.789 16 E CB 1.548 31.219 29.700 -0.048 0.000 1.098 16 E HN 0.380 nan 8.360 nan 0.000 0.397 17 V N 0.370 120.241 119.914 -0.073 0.000 3.130 17 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 17 V C -0.410 175.649 176.094 -0.057 0.000 1.158 17 V CA -1.027 61.235 62.300 -0.063 0.000 1.029 17 V CB 1.872 33.650 31.823 -0.075 0.000 1.057 17 V HN 0.659 nan 8.190 nan 0.000 0.436 18 E N 1.827 121.999 120.200 -0.046 0.000 2.250 18 E HA 0.401 4.751 4.350 -0.000 0.000 0.269 18 E C -2.008 174.565 176.600 -0.045 0.000 1.018 18 E CA -1.862 54.513 56.400 -0.042 0.000 0.873 18 E CB 1.751 31.433 29.700 -0.031 0.000 1.134 18 E HN 0.559 nan 8.360 nan 0.000 0.403 19 P HA -0.116 nan 4.420 nan 0.000 0.218 19 P C 0.601 177.879 177.300 -0.037 0.000 1.148 19 P CA 1.221 64.295 63.100 -0.044 0.000 0.822 19 P CB 0.261 31.938 31.700 -0.037 0.000 0.784 20 S N -1.257 114.425 115.700 -0.030 0.000 2.597 20 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 20 S C 0.489 175.077 174.600 -0.020 0.000 0.955 20 S CA -0.248 57.937 58.200 -0.025 0.000 0.933 20 S CB -0.607 62.579 63.200 -0.023 0.000 0.788 20 S HN 0.151 nan 8.310 nan 0.000 0.488 21 D N 3.868 124.254 120.400 -0.022 0.000 2.488 21 D HA 0.037 4.677 4.640 -0.000 0.000 0.238 21 D C 0.747 177.045 176.300 -0.003 0.000 1.138 21 D CA 0.673 54.662 54.000 -0.017 0.000 0.873 21 D CB 0.957 41.741 40.800 -0.026 0.000 1.183 21 D HN 0.321 nan 8.370 nan 0.000 0.458 22 T N -0.019 114.537 114.554 0.004 0.000 2.868 22 T HA 0.133 4.483 4.350 -0.000 0.000 0.292 22 T C 1.917 176.634 174.700 0.027 0.000 1.028 22 T CA -0.941 61.173 62.100 0.023 0.000 1.059 22 T CB 0.857 69.737 68.868 0.019 0.000 0.991 22 T HN 0.156 nan 8.240 nan 0.000 0.531 23 I N 0.441 121.043 120.570 0.053 0.000 2.286 23 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 23 I C 2.544 178.673 176.117 0.020 0.000 1.115 23 I CA 1.364 62.687 61.300 0.038 0.000 1.392 23 I CB -1.562 36.477 38.000 0.065 0.000 1.065 23 I HN 0.813 nan 8.210 nan 0.000 0.418 24 E N 1.610 121.824 120.200 0.023 0.000 2.070 24 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 24 E C 1.917 178.520 176.600 0.006 0.000 1.004 24 E CA 1.594 58.002 56.400 0.014 0.000 0.805 24 E CB -0.114 29.595 29.700 0.015 0.000 0.744 24 E HN 0.366 nan 8.360 nan 0.000 0.451 25 N N -0.518 118.184 118.700 0.003 0.000 2.166 25 N HA -0.120 4.619 4.740 -0.000 0.000 0.186 25 N C 1.772 177.276 175.510 -0.009 0.000 1.019 25 N CA 1.289 54.337 53.050 -0.004 0.000 0.856 25 N CB -0.359 38.124 38.487 -0.007 0.000 0.993 25 N HN 0.079 nan 8.380 nan 0.000 0.426 26 V N 1.475 121.382 119.914 -0.011 0.000 2.358 26 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 26 V C 2.101 178.187 176.094 -0.013 0.000 1.047 26 V CA 1.406 63.695 62.300 -0.019 0.000 1.035 26 V CB -0.334 31.472 31.823 -0.028 0.000 0.658 26 V HN 0.315 nan 8.190 nan 0.000 0.452 27 K N 0.274 120.671 120.400 -0.006 0.000 2.097 27 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 27 K C 2.283 178.882 176.600 -0.002 0.000 1.049 27 K CA 1.402 57.688 56.287 -0.002 0.000 0.933 27 K CB -0.367 32.135 32.500 0.002 0.000 0.717 27 K HN 0.486 nan 8.250 nan 0.000 0.442 28 A N 1.860 124.679 122.820 -0.002 0.000 1.930 28 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 28 A C 1.860 179.442 177.584 -0.004 0.000 1.175 28 A CA 1.444 53.479 52.037 -0.002 0.000 0.627 28 A CB -0.220 18.779 19.000 -0.003 0.000 0.815 28 A HN 0.191 nan 8.150 nan 0.000 0.443 29 K N -0.450 119.945 120.400 -0.007 0.000 2.097 29 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 29 K C 1.715 178.312 176.600 -0.005 0.000 1.050 29 K CA 1.344 57.625 56.287 -0.009 0.000 0.938 29 K CB -0.296 32.195 32.500 -0.016 0.000 0.718 29 K HN 0.521 nan 8.250 nan 0.000 0.442 30 I N 1.175 121.742 120.570 -0.005 0.000 2.252 30 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 30 I C 2.795 178.913 176.117 0.003 0.000 1.102 30 I CA 1.156 62.456 61.300 0.000 0.000 1.385 30 I CB -0.216 37.784 38.000 0.000 0.000 1.064 30 I HN 0.272 nan 8.210 nan 0.000 0.414 31 Q N 0.892 120.693 119.800 0.002 0.000 2.096 31 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 31 Q C 1.583 177.585 176.000 0.003 0.000 0.982 31 Q CA 1.928 57.733 55.803 0.003 0.000 0.850 31 Q CB 0.063 28.802 28.738 0.002 0.000 0.901 31 Q HN 0.451 nan 8.270 nan 0.000 0.422 32 D N 0.019 120.420 120.400 0.001 0.000 2.144 32 D HA -0.114 4.525 4.640 -0.000 0.000 0.200 32 D C 1.764 178.066 176.300 0.003 0.000 0.978 32 D CA 0.869 54.870 54.000 0.001 0.000 0.833 32 D CB 0.051 40.851 40.800 -0.000 0.000 0.961 32 D HN 0.144 nan 8.370 nan 0.000 0.470 33 K N 0.370 120.773 120.400 0.004 0.000 2.062 33 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 33 K C 1.500 178.104 176.600 0.008 0.000 1.051 33 K CA 0.880 57.172 56.287 0.007 0.000 0.941 33 K CB 0.226 32.732 32.500 0.009 0.000 0.719 33 K HN 0.136 nan 8.250 nan 0.000 0.440 34 E N -1.359 118.846 120.200 0.008 0.000 2.514 34 E HA 0.106 4.455 4.350 -0.000 0.000 0.215 34 E C 0.731 177.335 176.600 0.007 0.000 0.946 34 E CA 0.457 56.862 56.400 0.008 0.000 1.038 34 E CB 1.146 30.852 29.700 0.010 0.000 1.069 34 E HN 0.407 nan 8.360 nan 0.000 0.503 35 G N 2.115 110.919 108.800 0.006 0.000 2.143 35 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.249 35 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.249 35 G C 0.330 175.233 174.900 0.006 0.000 0.981 35 G CA 0.273 45.376 45.100 0.005 0.000 0.665 35 G HN 0.240 nan 8.290 nan 0.000 0.528 36 I N 1.666 122.240 120.570 0.006 0.000 2.352 36 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 36 I C -1.933 174.188 176.117 0.006 0.000 1.036 36 I CA -2.264 59.040 61.300 0.007 0.000 1.336 36 I CB 1.260 39.265 38.000 0.008 0.000 1.407 36 I HN -0.142 nan 8.210 nan 0.000 0.497 37 P HA 0.086 nan 4.420 nan 0.000 0.268 37 P C -2.049 175.254 177.300 0.006 0.000 1.204 37 P CA -0.980 62.123 63.100 0.005 0.000 0.768 37 P CB 0.197 31.900 31.700 0.005 0.000 0.842 38 P HA -0.237 nan 4.420 nan 0.000 0.217 38 P C 0.907 178.211 177.300 0.007 0.000 1.151 38 P CA 1.686 64.790 63.100 0.006 0.000 0.849 38 P CB -0.209 31.495 31.700 0.006 0.000 0.787 39 D N -2.010 118.394 120.400 0.007 0.000 2.363 39 D HA -0.116 4.523 4.640 -0.000 0.000 0.226 39 D C 1.342 177.647 176.300 0.008 0.000 1.020 39 D CA 0.808 54.813 54.000 0.008 0.000 0.892 39 D CB -0.650 40.154 40.800 0.007 0.000 0.900 39 D HN 0.125 nan 8.370 nan 0.000 0.531 40 Q N -0.135 119.670 119.800 0.008 0.000 2.282 40 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 40 Q C 0.144 176.150 176.000 0.010 0.000 0.878 40 Q CA 0.149 55.957 55.803 0.008 0.000 0.944 40 Q CB 0.535 29.277 28.738 0.008 0.000 1.100 40 Q HN 0.531 nan 8.270 nan 0.000 0.509 41 Q N 0.723 120.529 119.800 0.010 0.000 2.243 41 Q HA 0.461 4.801 4.340 -0.000 0.000 0.252 41 Q C -0.416 175.590 176.000 0.011 0.000 0.909 41 Q CA -0.162 55.647 55.803 0.011 0.000 0.922 41 Q CB 1.780 30.523 28.738 0.009 0.000 1.215 41 Q HN -0.059 nan 8.270 nan 0.000 0.427 42 R N 2.800 123.308 120.500 0.013 0.000 2.574 42 R HA 0.516 4.856 4.340 -0.000 0.000 0.288 42 R C -1.774 174.536 176.300 0.016 0.000 1.004 42 R CA -0.432 55.675 56.100 0.012 0.000 0.895 42 R CB 1.038 31.345 30.300 0.013 0.000 1.191 42 R HN 0.587 nan 8.270 nan 0.000 0.444 43 L N 5.269 126.495 121.223 0.006 0.000 2.365 43 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 43 L C -0.652 176.222 176.870 0.007 0.000 1.000 43 L CA -1.063 53.783 54.840 0.009 0.000 0.819 43 L CB 2.006 44.054 42.059 -0.018 0.000 1.284 43 L HN 0.483 nan 8.230 nan 0.000 0.418 44 I N 2.533 123.141 120.570 0.064 0.000 2.569 44 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 44 I C -0.949 175.277 176.117 0.182 0.000 1.028 44 I CA -0.530 60.817 61.300 0.079 0.000 1.082 44 I CB 1.950 40.001 38.000 0.085 0.000 1.264 44 I HN 0.362 nan 8.210 nan 0.000 0.429 45 F N 4.892 124.824 119.950 -0.030 0.000 2.536 45 F HA 0.661 5.187 4.527 -0.001 0.000 0.322 45 F C 0.608 176.425 175.800 0.028 0.000 1.144 45 F CA -0.747 57.254 58.000 0.001 0.000 0.924 45 F CB 1.537 40.492 39.000 -0.076 0.000 1.181 45 F HN 0.735 nan 8.300 nan 0.000 0.438 46 A N 4.005 126.485 122.820 -0.568 0.000 2.745 46 A HA 0.137 4.457 4.320 -0.000 0.000 0.296 46 A C 1.706 179.137 177.584 -0.255 0.000 1.500 46 A CA 1.527 53.231 52.037 -0.555 0.000 0.766 46 A CB -2.173 16.242 19.000 -0.976 0.000 1.030 46 A HN 2.749 nan 8.150 nan 0.000 0.489 47 G N -1.973 106.747 108.800 -0.133 0.000 2.184 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 47 G C 0.075 174.949 174.900 -0.043 0.000 0.975 47 G CA 1.051 46.105 45.100 -0.077 0.000 0.642 47 G HN 1.214 nan 8.290 nan 0.000 0.536 48 K N 0.616 120.994 120.400 -0.037 0.000 2.211 48 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 48 K C 0.282 176.863 176.600 -0.030 0.000 1.024 48 K CA -0.521 55.766 56.287 -0.000 0.000 0.887 48 K CB 1.485 34.016 32.500 0.052 0.000 1.084 48 K HN 0.307 nan 8.250 nan 0.000 0.463 49 Q N 3.757 123.549 119.800 -0.013 0.000 2.296 49 Q HA 0.147 4.487 4.340 -0.000 0.000 0.262 49 Q C -0.848 175.099 176.000 -0.089 0.000 0.981 49 Q CA -0.234 55.550 55.803 -0.031 0.000 0.905 49 Q CB 0.541 29.282 28.738 0.004 0.000 1.186 49 Q HN 0.468 nan 8.270 nan 0.000 0.399 50 L N 3.855 124.974 121.223 -0.173 0.000 2.312 50 L HA 0.356 4.695 4.340 -0.000 0.000 0.281 50 L C -0.049 176.804 176.870 -0.027 0.000 1.070 50 L CA -0.318 54.332 54.840 -0.317 0.000 0.805 50 L CB 1.101 42.922 42.059 -0.396 0.000 1.174 50 L HN 0.596 nan 8.230 nan 0.000 0.434 51 E N 1.345 121.636 120.200 0.152 0.000 2.191 51 E HA 0.106 4.456 4.350 -0.000 0.000 0.278 51 E C -0.324 176.355 176.600 0.132 0.000 0.972 51 E CA -0.650 55.837 56.400 0.145 0.000 0.804 51 E CB 1.775 31.579 29.700 0.172 0.000 1.110 51 E HN 0.525 nan 8.360 nan 0.000 0.394 52 D N 2.194 122.640 120.400 0.076 0.000 2.158 52 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 52 D C 1.663 177.999 176.300 0.060 0.000 0.995 52 D CA 1.402 55.435 54.000 0.057 0.000 0.846 52 D CB -0.013 40.808 40.800 0.035 0.000 0.941 52 D HN 0.643 nan 8.370 nan 0.000 0.456 53 G N -0.798 108.036 108.800 0.058 0.000 3.141 53 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 53 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 53 G C 0.706 175.629 174.900 0.038 0.000 1.170 53 G CA -0.248 44.876 45.100 0.039 0.000 0.769 53 G HN -0.022 nan 8.290 nan 0.000 0.546 54 R N 0.168 120.711 120.500 0.072 0.000 2.607 54 R HA 0.497 4.837 4.340 -0.000 0.000 0.261 54 R C 0.351 176.687 176.300 0.059 0.000 1.051 54 R CA -0.181 55.935 56.100 0.027 0.000 1.110 54 R CB 0.756 31.041 30.300 -0.025 0.000 1.158 54 R HN 0.224 nan 8.270 nan 0.000 0.543 55 T N -2.557 111.992 114.554 -0.008 0.000 2.936 55 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 55 T C 1.773 176.517 174.700 0.074 0.000 1.003 55 T CA -0.851 61.261 62.100 0.020 0.000 1.005 55 T CB 0.786 69.640 68.868 -0.023 0.000 1.097 55 T HN 0.410 nan 8.240 nan 0.000 0.532 56 L N 0.912 122.166 121.223 0.051 0.000 2.042 56 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 56 L C 3.123 179.999 176.870 0.011 0.000 1.076 56 L CA 1.693 56.553 54.840 0.033 0.000 0.749 56 L CB -0.790 41.238 42.059 -0.051 0.000 0.893 56 L HN 0.885 nan 8.230 nan 0.000 0.432 57 S N -0.485 115.201 115.700 -0.022 0.000 2.419 57 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 57 S C 1.588 176.158 174.600 -0.050 0.000 1.016 57 S CA 1.318 59.499 58.200 -0.032 0.000 0.974 57 S CB -0.267 62.912 63.200 -0.036 0.000 0.786 57 S HN 0.386 nan 8.310 nan 0.000 0.492 58 D N 0.050 120.379 120.400 -0.117 0.000 2.178 58 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 58 D C 0.796 176.918 176.300 -0.296 0.000 0.980 58 D CA 1.141 54.987 54.000 -0.256 0.000 0.842 58 D CB -0.225 40.309 40.800 -0.442 0.000 0.948 58 D HN 0.636 nan 8.370 nan 0.000 0.472 59 Y N -0.369 119.943 120.300 0.021 0.000 2.468 59 Y HA 0.102 4.653 4.550 0.001 0.000 0.268 59 Y C 0.492 176.461 175.900 0.115 0.000 1.177 59 Y CA -0.473 57.677 58.100 0.083 0.000 1.265 59 Y CB 0.126 38.638 38.460 0.086 0.000 1.103 59 Y HN -0.209 nan 8.280 nan 0.000 0.522 60 N N 0.914 119.700 118.700 0.144 0.000 2.735 60 N HA -0.218 4.521 4.740 -0.000 0.000 0.248 60 N C -0.822 174.721 175.510 0.055 0.000 1.083 60 N CA 0.399 53.520 53.050 0.119 0.000 0.703 60 N CB -1.323 37.268 38.487 0.173 0.000 1.005 60 N HN 0.348 nan 8.380 nan 0.000 0.550 61 I N 0.791 121.269 120.570 -0.153 0.000 2.416 61 I HA 0.058 4.228 4.170 -0.000 0.000 0.288 61 I C 0.981 176.965 176.117 -0.222 0.000 1.051 61 I CA 0.260 61.269 61.300 -0.484 0.000 1.375 61 I CB 0.734 38.381 38.000 -0.589 0.000 1.407 61 I HN 0.190 nan 8.210 nan 0.000 0.516 62 Q N 4.947 124.650 119.800 -0.162 0.000 3.017 62 Q HA 0.376 4.716 4.340 -0.000 0.000 0.299 62 Q C -0.777 175.167 176.000 -0.092 0.000 1.046 62 Q CA -1.269 54.486 55.803 -0.080 0.000 0.821 62 Q CB 1.524 30.256 28.738 -0.010 0.000 1.481 62 Q HN 0.476 nan 8.270 nan 0.000 0.494 63 K N 0.826 121.186 120.400 -0.068 0.000 2.484 63 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 63 K C -0.542 176.014 176.600 -0.073 0.000 1.013 63 K CA 0.477 56.712 56.287 -0.088 0.000 1.029 63 K CB 0.213 32.681 32.500 -0.054 0.000 0.902 63 K HN 0.583 nan 8.250 nan 0.000 0.481 64 E N -0.121 119.976 120.200 -0.171 0.000 3.496 64 E HA -0.210 4.140 4.350 -0.000 0.000 0.300 64 E C -0.775 175.868 176.600 0.073 0.000 0.877 64 E CA 0.697 57.031 56.400 -0.109 0.000 1.050 64 E CB -1.415 28.367 29.700 0.136 0.000 1.532 64 E HN 0.759 nan 8.360 nan 0.000 0.447 65 S N 0.677 116.376 115.700 -0.001 0.000 2.563 65 S HA 0.152 4.622 4.470 -0.000 0.000 0.284 65 S C 0.316 174.992 174.600 0.126 0.000 1.331 65 S CA 0.318 58.576 58.200 0.097 0.000 1.047 65 S CB 1.063 64.191 63.200 -0.120 0.000 0.859 65 S HN 0.161 nan 8.310 nan 0.000 0.514 66 T N 3.955 118.649 114.554 0.234 0.000 2.786 66 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 66 T C -0.239 174.463 174.700 0.003 0.000 0.992 66 T CA -0.522 61.653 62.100 0.126 0.000 0.954 66 T CB 0.338 69.261 68.868 0.091 0.000 0.934 66 T HN 0.328 nan 8.240 nan 0.000 0.440 67 L N 3.395 124.553 121.223 -0.108 0.000 2.352 67 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 67 L C 0.093 176.745 176.870 -0.364 0.000 1.034 67 L CA -1.146 53.622 54.840 -0.120 0.000 0.806 67 L CB 1.021 43.049 42.059 -0.052 0.000 1.244 67 L HN 0.556 nan 8.230 nan 0.000 0.447 68 H N 2.349 121.461 119.070 0.071 0.000 2.547 68 H HA 0.409 4.964 4.556 -0.001 0.000 0.342 68 H C -0.610 174.732 175.328 0.025 0.000 1.048 68 H CA -0.642 55.431 56.048 0.043 0.000 1.204 68 H CB 2.349 32.129 29.762 0.031 0.000 1.493 68 H HN 0.362 nan 8.280 nan 0.000 0.511 69 L N 3.494 124.782 121.223 0.109 0.000 2.380 69 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 69 L C 0.469 177.383 176.870 0.073 0.000 1.138 69 L CA -0.465 54.416 54.840 0.069 0.000 0.832 69 L CB 0.826 42.911 42.059 0.045 0.000 1.124 69 L HN 0.364 nan 8.230 nan 0.000 0.454 70 V N 1.258 121.202 119.914 0.049 0.000 3.102 70 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 70 V C 0.002 176.109 176.094 0.021 0.000 1.135 70 V CA -1.159 61.160 62.300 0.032 0.000 1.022 70 V CB 1.760 33.598 31.823 0.025 0.000 1.056 70 V HN 0.572 nan 8.190 nan 0.000 0.436 71 L N 0.000 121.231 121.223 0.014 0.000 0.000 71 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 71 L CA 0.000 54.846 54.840 0.010 0.000 0.000 71 L CB 0.000 42.063 42.059 0.007 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000