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 1x2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTLAERQRL IVEGLPHVSA TLARRLLKHF GSVERVFTAS VAELMKVEGI DATA SEQUENCE GEKIAKEIRR VITAPYIE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 L N 2.114 123.338 121.223 0.002 0.000 2.499 3 L HA 0.276 4.616 4.340 -0.001 0.000 0.273 3 L C 1.384 178.256 176.870 0.004 0.000 1.195 3 L CA 0.385 55.227 54.840 0.003 0.000 0.882 3 L CB 0.656 42.717 42.059 0.003 0.000 1.133 3 L HN 0.961 nan 8.230 nan 0.000 0.483 4 T N 0.173 114.730 114.554 0.006 0.000 2.849 4 T HA 0.138 4.487 4.350 -0.001 0.000 0.284 4 T C 0.973 175.677 174.700 0.008 0.000 1.004 4 T CA -0.845 61.258 62.100 0.007 0.000 1.021 4 T CB 1.294 70.167 68.868 0.008 0.000 1.013 4 T HN 0.470 nan 8.240 nan 0.000 0.527 5 L N 1.751 122.979 121.223 0.008 0.000 2.012 5 L HA 0.047 4.387 4.340 -0.001 0.000 0.210 5 L C 2.762 179.641 176.870 0.015 0.000 1.073 5 L CA 2.498 57.344 54.840 0.009 0.000 0.748 5 L CB -1.582 40.483 42.059 0.009 0.000 0.891 5 L HN 0.934 nan 8.230 nan 0.000 0.431 6 A N -0.872 121.959 122.820 0.018 0.000 1.908 6 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 6 A C 2.163 179.762 177.584 0.025 0.000 1.181 6 A CA 1.912 53.964 52.037 0.024 0.000 0.627 6 A CB -0.662 18.351 19.000 0.021 0.000 0.818 6 A HN 0.650 nan 8.150 nan 0.000 0.445 7 E N -0.962 119.250 120.200 0.020 0.000 2.072 7 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 7 E C 2.321 178.934 176.600 0.021 0.000 0.985 7 E CA 1.108 57.520 56.400 0.020 0.000 0.801 7 E CB -0.172 29.537 29.700 0.015 0.000 0.750 7 E HN 0.611 nan 8.360 nan 0.000 0.452 8 R N 1.060 121.570 120.500 0.017 0.000 2.075 8 R HA -0.174 4.166 4.340 -0.001 0.000 0.232 8 R C 2.222 178.536 176.300 0.022 0.000 1.126 8 R CA 1.474 57.582 56.100 0.013 0.000 0.963 8 R CB 0.052 30.355 30.300 0.004 0.000 0.858 8 R HN 0.188 nan 8.270 nan 0.000 0.435 9 Q N -0.263 119.555 119.800 0.030 0.000 2.050 9 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 9 Q C 2.248 178.290 176.000 0.070 0.000 0.980 9 Q CA 1.745 57.577 55.803 0.048 0.000 0.840 9 Q CB -0.052 28.717 28.738 0.052 0.000 0.898 9 Q HN 0.334 nan 8.270 nan 0.000 0.424 10 R N 0.261 120.795 120.500 0.058 0.000 2.081 10 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 10 R C 2.331 178.668 176.300 0.063 0.000 1.131 10 R CA 1.056 57.193 56.100 0.062 0.000 0.960 10 R CB -0.331 29.997 30.300 0.046 0.000 0.856 10 R HN 0.259 nan 8.270 nan 0.000 0.436 11 L N 0.410 121.662 121.223 0.048 0.000 2.131 11 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 11 L C 2.349 179.256 176.870 0.060 0.000 1.092 11 L CA 1.115 55.981 54.840 0.044 0.000 0.759 11 L CB -0.360 41.715 42.059 0.027 0.000 0.903 11 L HN 0.200 nan 8.230 nan 0.000 0.435 12 I N -0.901 119.710 120.570 0.068 0.000 2.202 12 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 12 I C 2.405 178.651 176.117 0.215 0.000 1.091 12 I CA 1.052 62.405 61.300 0.088 0.000 1.368 12 I CB -0.228 37.789 38.000 0.028 0.000 1.058 12 I HN -0.011 nan 8.210 nan 0.000 0.410 13 V N 0.544 120.597 119.914 0.233 0.000 2.515 13 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 13 V C 2.140 178.305 176.094 0.118 0.000 1.058 13 V CA 1.660 64.100 62.300 0.233 0.000 1.064 13 V CB -0.688 31.235 31.823 0.166 0.000 0.675 13 V HN 0.429 nan 8.190 nan 0.000 0.461 14 E N 0.330 120.586 120.200 0.093 0.000 2.409 14 E HA -0.098 4.252 4.350 -0.001 0.000 0.198 14 E C 2.190 178.824 176.600 0.056 0.000 1.024 14 E CA 0.752 57.187 56.400 0.058 0.000 0.861 14 E CB -0.251 29.477 29.700 0.046 0.000 0.788 14 E HN 0.668 nan 8.360 nan 0.000 0.521 15 G N 0.725 109.577 108.800 0.087 0.000 2.598 15 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.215 15 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.215 15 G C 0.680 175.621 174.900 0.067 0.000 1.131 15 G CA -0.086 45.061 45.100 0.078 0.000 0.785 15 G HN 0.045 nan 8.290 nan 0.000 0.539 16 L N 1.928 123.185 121.223 0.056 0.000 2.439 16 L HA 0.239 4.578 4.340 -0.001 0.000 0.269 16 L C -1.584 175.283 176.870 -0.005 0.000 1.179 16 L CA -1.777 53.067 54.840 0.007 0.000 0.828 16 L CB 0.783 42.797 42.059 -0.076 0.000 1.106 16 L HN 0.000 nan 8.230 nan 0.000 0.467 17 P HA -0.004 nan 4.420 nan 0.000 0.271 17 P C -0.321 176.968 177.300 -0.018 0.000 1.216 17 P CA 0.223 63.266 63.100 -0.094 0.000 0.776 17 P CB 0.632 32.270 31.700 -0.103 0.000 0.881 18 H N -2.152 116.912 119.070 -0.010 0.000 3.641 18 H HA -0.109 4.447 4.556 -0.001 0.000 0.193 18 H C -0.240 175.081 175.328 -0.013 0.000 1.013 18 H CA 0.607 56.648 56.048 -0.012 0.000 1.212 18 H CB -1.973 27.778 29.762 -0.018 0.000 1.089 18 H HN 0.213 nan 8.280 nan 0.000 0.339 19 V N 3.108 123.063 119.914 0.069 0.000 2.333 19 V HA 0.289 4.408 4.120 -0.001 0.000 0.274 19 V C 0.947 177.059 176.094 0.030 0.000 1.028 19 V CA 0.267 62.593 62.300 0.043 0.000 0.851 19 V CB 1.562 33.398 31.823 0.021 0.000 1.000 19 V HN 0.456 nan 8.190 nan 0.000 0.456 20 S N 4.611 120.330 115.700 0.032 0.000 2.694 20 S HA 0.643 5.113 4.470 -0.001 0.000 0.278 20 S C 1.473 176.088 174.600 0.026 0.000 1.152 20 S CA 0.008 58.223 58.200 0.026 0.000 1.010 20 S CB 1.538 64.753 63.200 0.024 0.000 1.104 20 S HN 0.850 nan 8.310 nan 0.000 0.547 21 A N 0.690 123.524 122.820 0.024 0.000 1.902 21 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 21 A C 2.213 179.813 177.584 0.026 0.000 1.181 21 A CA 2.128 54.181 52.037 0.026 0.000 0.623 21 A CB -1.939 17.074 19.000 0.022 0.000 0.818 21 A HN 0.851 nan 8.150 nan 0.000 0.443 22 T N -0.040 114.528 114.554 0.022 0.000 2.708 22 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 22 T C 1.811 176.525 174.700 0.023 0.000 1.037 22 T CA 1.524 63.636 62.100 0.021 0.000 1.146 22 T CB -0.332 68.546 68.868 0.016 0.000 0.865 22 T HN 0.286 nan 8.240 nan 0.000 0.435 23 L N 1.264 122.501 121.223 0.023 0.000 2.141 23 L HA 0.206 4.545 4.340 -0.001 0.000 0.209 23 L C 2.513 179.402 176.870 0.032 0.000 1.094 23 L CA 1.409 56.262 54.840 0.022 0.000 0.763 23 L CB -1.018 41.053 42.059 0.020 0.000 0.908 23 L HN 0.213 nan 8.230 nan 0.000 0.437 24 A N -0.434 122.408 122.820 0.037 0.000 1.898 24 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 24 A C 2.423 180.044 177.584 0.062 0.000 1.181 24 A CA 1.560 53.627 52.037 0.050 0.000 0.620 24 A CB -0.470 18.561 19.000 0.052 0.000 0.819 24 A HN 0.457 nan 8.150 nan 0.000 0.442 25 R N -1.000 119.530 120.500 0.050 0.000 2.081 25 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 25 R C 2.531 178.864 176.300 0.055 0.000 1.131 25 R CA 1.531 57.661 56.100 0.050 0.000 0.960 25 R CB -0.333 29.988 30.300 0.036 0.000 0.856 25 R HN 0.578 nan 8.270 nan 0.000 0.436 26 R N 1.065 121.593 120.500 0.046 0.000 2.081 26 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 26 R C 2.270 178.612 176.300 0.070 0.000 1.131 26 R CA 1.248 57.374 56.100 0.043 0.000 0.960 26 R CB -0.242 30.069 30.300 0.020 0.000 0.856 26 R HN 0.168 nan 8.270 nan 0.000 0.436 27 L N 0.474 121.751 121.223 0.090 0.000 2.017 27 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 27 L C 2.433 179.457 176.870 0.257 0.000 1.073 27 L CA 1.231 56.182 54.840 0.185 0.000 0.745 27 L CB -0.325 41.827 42.059 0.155 0.000 0.894 27 L HN 0.276 nan 8.230 nan 0.000 0.432 28 L N -0.583 120.745 121.223 0.175 0.000 2.093 28 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 28 L C 2.585 179.534 176.870 0.132 0.000 1.085 28 L CA 1.352 56.292 54.840 0.166 0.000 0.755 28 L CB -0.363 41.768 42.059 0.119 0.000 0.904 28 L HN 0.189 nan 8.230 nan 0.000 0.435 29 K N -1.281 119.175 120.400 0.093 0.000 2.097 29 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 29 K C 2.026 178.637 176.600 0.018 0.000 1.050 29 K CA 1.246 57.562 56.287 0.049 0.000 0.938 29 K CB -0.181 32.339 32.500 0.033 0.000 0.718 29 K HN 0.313 nan 8.250 nan 0.000 0.442 30 H N -0.399 118.609 119.070 -0.102 0.000 2.276 30 H HA -0.075 4.480 4.556 -0.001 0.000 0.301 30 H C 1.471 176.575 175.328 -0.373 0.000 1.073 30 H CA 1.913 57.783 56.048 -0.297 0.000 1.311 30 H CB 0.086 29.562 29.762 -0.477 0.000 1.379 30 H HN 0.058 nan 8.280 nan 0.000 0.494 31 F N -0.950 119.115 119.950 0.191 0.000 2.512 31 F HA 0.192 4.719 4.527 -0.000 0.000 0.296 31 F C 2.286 178.121 175.800 0.058 0.000 1.110 31 F CA 0.971 59.043 58.000 0.121 0.000 1.446 31 F CB 0.156 39.239 39.000 0.139 0.000 1.092 31 F HN 0.497 nan 8.300 nan 0.000 0.554 32 G N -0.112 108.800 108.800 0.188 0.000 2.234 32 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.235 32 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.235 32 G C 0.289 175.259 174.900 0.116 0.000 0.997 32 G CA 0.249 45.418 45.100 0.116 0.000 0.623 32 G HN 0.760 nan 8.290 nan 0.000 0.514 33 S N -2.122 113.669 115.700 0.152 0.000 2.587 33 S HA 0.625 5.094 4.470 -0.001 0.000 0.269 33 S C 0.683 175.373 174.600 0.150 0.000 1.154 33 S CA 0.209 58.481 58.200 0.119 0.000 0.824 33 S CB 1.538 64.791 63.200 0.088 0.000 1.118 33 S HN 0.945 nan 8.310 nan 0.000 0.462 34 V N 1.449 121.440 119.914 0.128 0.000 2.343 34 V HA -0.150 3.969 4.120 -0.001 0.000 0.247 34 V C 2.754 178.975 176.094 0.210 0.000 1.051 34 V CA 2.511 64.919 62.300 0.181 0.000 1.036 34 V CB -1.032 30.831 31.823 0.066 0.000 0.654 34 V HN 1.035 nan 8.190 nan 0.000 0.451 35 E N 0.116 120.375 120.200 0.098 0.000 2.085 35 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 35 E C 2.451 179.112 176.600 0.102 0.000 0.994 35 E CA 1.487 57.935 56.400 0.080 0.000 0.801 35 E CB -0.068 29.653 29.700 0.035 0.000 0.743 35 E HN 0.517 nan 8.360 nan 0.000 0.453 36 R N -0.179 120.378 120.500 0.095 0.000 2.115 36 R HA -0.071 4.269 4.340 -0.001 0.000 0.230 36 R C 2.409 178.628 176.300 -0.134 0.000 1.111 36 R CA 0.977 57.108 56.100 0.052 0.000 0.976 36 R CB -0.026 30.372 30.300 0.163 0.000 0.870 36 R HN 0.133 nan 8.270 nan 0.000 0.445 37 V N 0.191 120.083 119.914 -0.037 0.000 2.358 37 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 37 V C 1.653 177.545 176.094 -0.335 0.000 1.047 37 V CA 1.663 63.805 62.300 -0.263 0.000 1.035 37 V CB -0.389 31.433 31.823 -0.001 0.000 0.658 37 V HN 0.194 nan 8.190 nan 0.000 0.452 38 F N 0.811 120.665 119.950 -0.160 0.000 2.748 38 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 38 F C 2.129 177.853 175.800 -0.126 0.000 1.154 38 F CA 1.234 59.161 58.000 -0.121 0.000 1.446 38 F CB -0.266 38.694 39.000 -0.066 0.000 1.112 38 F HN 0.307 nan 8.300 nan 0.000 0.584 39 T N -3.206 111.329 114.554 -0.032 0.000 3.044 39 T HA 0.496 4.846 4.350 -0.001 0.000 0.260 39 T C 0.721 175.343 174.700 -0.131 0.000 1.019 39 T CA -0.042 62.029 62.100 -0.047 0.000 0.921 39 T CB -0.212 68.651 68.868 -0.009 0.000 1.053 39 T HN 0.046 nan 8.240 nan 0.000 0.533 40 A N 2.465 125.106 122.820 -0.298 0.000 2.477 40 A HA 0.587 4.906 4.320 -0.001 0.000 0.246 40 A C 0.912 178.385 177.584 -0.185 0.000 1.078 40 A CA -0.287 51.534 52.037 -0.360 0.000 0.770 40 A CB 0.031 18.478 19.000 -0.922 0.000 1.011 40 A HN 0.708 nan 8.150 nan 0.000 0.494 41 S N 1.731 117.383 115.700 -0.081 0.000 2.634 41 S HA 0.274 4.744 4.470 -0.001 0.000 0.261 41 S C 1.186 175.765 174.600 -0.034 0.000 1.271 41 S CA -0.107 58.068 58.200 -0.040 0.000 0.985 41 S CB 0.718 63.916 63.200 -0.003 0.000 0.968 41 S HN 0.717 nan 8.310 nan 0.000 0.568 42 V N 1.535 121.435 119.914 -0.024 0.000 2.287 42 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 42 V C 3.019 179.113 176.094 -0.001 0.000 1.053 42 V CA 2.448 64.736 62.300 -0.020 0.000 1.027 42 V CB -1.828 29.985 31.823 -0.017 0.000 0.646 42 V HN 1.009 nan 8.190 nan 0.000 0.447 43 A N -0.519 122.308 122.820 0.012 0.000 1.933 43 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 43 A C 2.167 179.785 177.584 0.056 0.000 1.175 43 A CA 1.966 54.019 52.037 0.027 0.000 0.628 43 A CB -0.446 18.570 19.000 0.028 0.000 0.814 43 A HN 0.661 nan 8.150 nan 0.000 0.444 44 E N -0.259 119.994 120.200 0.088 0.000 2.107 44 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 44 E C 1.926 178.672 176.600 0.244 0.000 0.982 44 E CA 0.905 57.422 56.400 0.196 0.000 0.809 44 E CB -0.256 29.602 29.700 0.263 0.000 0.756 44 E HN 0.615 nan 8.360 nan 0.000 0.459 45 L N 0.354 121.659 121.223 0.136 0.000 2.083 45 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 45 L C 2.476 179.358 176.870 0.020 0.000 1.083 45 L CA 0.945 55.843 54.840 0.095 0.000 0.752 45 L CB -0.267 41.782 42.059 -0.017 0.000 0.899 45 L HN 0.204 nan 8.230 nan 0.000 0.433 46 M N -0.772 118.833 119.600 0.008 0.000 2.446 46 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 46 M C 1.760 178.046 176.300 -0.024 0.000 1.066 46 M CA 1.131 56.422 55.300 -0.015 0.000 1.087 46 M CB -0.128 32.467 32.600 -0.009 0.000 1.406 46 M HN 0.067 nan 8.290 nan 0.000 0.459 47 K N 0.113 120.501 120.400 -0.020 0.000 2.366 47 K HA 0.111 4.430 4.320 -0.001 0.000 0.198 47 K C 0.335 176.868 176.600 -0.112 0.000 1.044 47 K CA 0.420 56.689 56.287 -0.030 0.000 0.973 47 K CB -0.191 32.328 32.500 0.031 0.000 0.767 47 K HN 0.186 nan 8.250 nan 0.000 0.475 48 V N 2.535 122.327 119.914 -0.204 0.000 2.530 48 V HA 0.042 4.162 4.120 -0.001 0.000 0.282 48 V C 0.584 176.613 176.094 -0.108 0.000 1.048 48 V CA -0.708 61.442 62.300 -0.251 0.000 0.997 48 V CB 1.124 32.773 31.823 -0.291 0.000 0.987 48 V HN 0.214 nan 8.190 nan 0.000 0.477 49 E N 3.296 123.451 120.200 -0.074 0.000 2.415 49 E HA 0.319 4.669 4.350 -0.001 0.000 0.263 49 E C 1.169 177.747 176.600 -0.038 0.000 0.995 49 E CA 0.899 57.275 56.400 -0.041 0.000 0.915 49 E CB 0.250 29.936 29.700 -0.023 0.000 0.951 49 E HN 1.011 nan 8.360 nan 0.000 0.449 50 G N 4.136 112.916 108.800 -0.034 0.000 2.194 50 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.236 50 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.236 50 G C 0.140 175.013 174.900 -0.044 0.000 0.987 50 G CA 0.057 45.139 45.100 -0.030 0.000 0.635 50 G HN 0.541 nan 8.290 nan 0.000 0.520 51 I N 1.801 122.340 120.570 -0.051 0.000 2.382 51 I HA 0.590 4.759 4.170 -0.001 0.000 0.285 51 I C 0.955 177.036 176.117 -0.060 0.000 1.007 51 I CA -0.346 60.917 61.300 -0.062 0.000 1.142 51 I CB 1.513 39.480 38.000 -0.055 0.000 1.289 51 I HN 0.169 nan 8.210 nan 0.000 0.453 52 G N 3.470 112.226 108.800 -0.073 0.000 2.642 52 G HA2 0.215 4.174 3.960 -0.001 0.000 0.291 52 G HA3 0.215 4.174 3.960 -0.001 0.000 0.291 52 G C 0.524 175.387 174.900 -0.062 0.000 1.345 52 G CA -0.263 44.801 45.100 -0.061 0.000 1.043 52 G HN 0.681 nan 8.290 nan 0.000 0.528 53 E N -0.372 119.798 120.200 -0.049 0.000 2.085 53 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 53 E C 2.170 178.737 176.600 -0.055 0.000 0.994 53 E CA 1.366 57.741 56.400 -0.043 0.000 0.801 53 E CB -0.070 29.612 29.700 -0.030 0.000 0.743 53 E HN 0.492 nan 8.360 nan 0.000 0.453 54 K N 0.242 120.599 120.400 -0.071 0.000 2.009 54 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 54 K C 2.290 178.813 176.600 -0.128 0.000 1.049 54 K CA 1.693 57.929 56.287 -0.085 0.000 0.929 54 K CB -0.238 32.205 32.500 -0.095 0.000 0.714 54 K HN 0.236 nan 8.250 nan 0.000 0.440 55 I N 1.149 121.595 120.570 -0.206 0.000 2.252 55 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 55 I C 2.588 178.640 176.117 -0.108 0.000 1.102 55 I CA 0.935 62.072 61.300 -0.273 0.000 1.385 55 I CB -0.442 37.369 38.000 -0.315 0.000 1.064 55 I HN 0.176 nan 8.210 nan 0.000 0.414 56 A N 1.047 123.817 122.820 -0.084 0.000 1.908 56 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 56 A C 2.318 179.876 177.584 -0.045 0.000 1.181 56 A CA 1.761 53.763 52.037 -0.059 0.000 0.627 56 A CB -0.457 18.514 19.000 -0.047 0.000 0.818 56 A HN 0.337 nan 8.150 nan 0.000 0.445 57 K N -0.484 119.894 120.400 -0.037 0.000 2.148 57 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 57 K C 1.923 178.521 176.600 -0.003 0.000 1.050 57 K CA 1.371 57.646 56.287 -0.020 0.000 0.942 57 K CB -0.134 32.356 32.500 -0.016 0.000 0.724 57 K HN 0.619 nan 8.250 nan 0.000 0.446 58 E N 0.774 120.982 120.200 0.013 0.000 2.106 58 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 58 E C 2.019 178.648 176.600 0.047 0.000 0.984 58 E CA 0.806 57.242 56.400 0.060 0.000 0.806 58 E CB -0.028 29.768 29.700 0.160 0.000 0.750 58 E HN 0.279 nan 8.360 nan 0.000 0.458 59 I N 0.818 121.401 120.570 0.022 0.000 2.202 59 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 59 I C 2.420 178.505 176.117 -0.053 0.000 1.091 59 I CA 0.806 62.089 61.300 -0.029 0.000 1.368 59 I CB -0.125 37.829 38.000 -0.077 0.000 1.058 59 I HN 0.009 nan 8.210 nan 0.000 0.410 60 R N 0.530 121.001 120.500 -0.049 0.000 2.120 60 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 60 R C 2.226 178.521 176.300 -0.007 0.000 1.123 60 R CA 1.008 57.084 56.100 -0.040 0.000 0.975 60 R CB -0.834 29.443 30.300 -0.038 0.000 0.866 60 R HN 0.266 nan 8.270 nan 0.000 0.446 61 R N 0.847 121.349 120.500 0.004 0.000 2.073 61 R HA -0.054 4.286 4.340 -0.001 0.000 0.234 61 R C 2.030 178.349 176.300 0.030 0.000 1.134 61 R CA 1.546 57.656 56.100 0.017 0.000 0.952 61 R CB -0.920 29.392 30.300 0.021 0.000 0.850 61 R HN 0.012 nan 8.270 nan 0.000 0.433 62 V N 0.805 120.738 119.914 0.032 0.000 2.407 62 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 62 V C 2.325 178.465 176.094 0.078 0.000 1.055 62 V CA 1.996 64.327 62.300 0.053 0.000 1.049 62 V CB -0.406 31.446 31.823 0.049 0.000 0.662 62 V HN 0.315 nan 8.190 nan 0.000 0.455 63 I N 0.769 121.379 120.570 0.067 0.000 2.353 63 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 63 I C 2.441 178.613 176.117 0.091 0.000 1.119 63 I CA 1.961 63.332 61.300 0.117 0.000 1.417 63 I CB -0.472 37.578 38.000 0.084 0.000 1.078 63 I HN 0.503 nan 8.210 nan 0.000 0.421 64 T N -1.604 112.983 114.554 0.055 0.000 3.044 64 T HA 0.372 4.721 4.350 -0.001 0.000 0.250 64 T C 0.894 175.621 174.700 0.046 0.000 1.081 64 T CA -0.022 62.105 62.100 0.045 0.000 1.040 64 T CB -0.127 68.757 68.868 0.026 0.000 0.962 64 T HN 0.164 nan 8.240 nan 0.000 0.506 65 A N 3.644 126.495 122.820 0.052 0.000 2.483 65 A HA 0.536 4.856 4.320 -0.001 0.000 0.238 65 A C -1.602 176.022 177.584 0.067 0.000 1.070 65 A CA -1.173 50.895 52.037 0.051 0.000 0.770 65 A CB -0.313 18.717 19.000 0.050 0.000 1.008 65 A HN 0.446 nan 8.150 nan 0.000 0.497 66 P HA 0.146 nan 4.420 nan 0.000 0.274 66 P C -1.207 176.156 177.300 0.104 0.000 1.231 66 P CA -0.036 63.107 63.100 0.071 0.000 0.790 66 P CB 0.423 32.145 31.700 0.037 0.000 0.951 67 Y N 2.595 122.899 120.300 0.006 0.000 2.404 67 Y HA 0.430 4.979 4.550 -0.001 0.000 0.344 67 Y C -0.342 175.560 175.900 0.003 0.000 0.995 67 Y CA -0.483 57.620 58.100 0.005 0.000 1.201 67 Y CB 0.073 38.535 38.460 0.003 0.000 1.151 67 Y HN 0.160 nan 8.280 nan 0.000 0.517 68 I N 6.583 126.828 120.570 -0.543 0.000 2.418 68 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 68 I C -0.234 175.538 176.117 -0.576 0.000 1.008 68 I CA -0.618 60.416 61.300 -0.443 0.000 1.104 68 I CB 1.747 39.624 38.000 -0.204 0.000 1.264 68 I HN 0.607 nan 8.210 nan 0.000 0.438 69 E N 0.000 119.925 120.200 -0.458 0.000 0.000 69 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 69 E CA 0.000 56.221 56.400 -0.299 0.000 0.000 69 E CB 0.000 29.586 29.700 -0.190 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000