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 3cxc_1_Y DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.199 176.300 -0.169 0.000 0.000 10 R CA 0.000 56.054 56.100 -0.076 0.000 0.000 10 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 11 T N -0.077 114.390 114.554 -0.146 0.000 2.996 11 T HA -0.037 4.313 4.350 0.000 0.000 0.271 11 T C 1.573 176.177 174.700 -0.160 0.000 1.126 11 T CA 1.807 63.787 62.100 -0.201 0.000 1.103 11 T CB -0.884 68.008 68.868 0.040 0.000 0.870 11 T HN 0.581 nan 8.240 nan 0.000 0.528 12 G N 2.058 110.800 108.800 -0.097 0.000 2.485 12 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 12 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 12 G C 1.515 176.391 174.900 -0.041 0.000 1.115 12 G CA 0.899 45.977 45.100 -0.037 0.000 0.751 12 G HN 0.672 nan 8.290 nan 0.000 0.567 13 R N -0.606 119.801 120.500 -0.155 0.000 2.293 13 R HA 0.102 4.442 4.340 0.000 0.000 0.219 13 R C 1.648 177.994 176.300 0.077 0.000 1.091 13 R CA 0.924 56.961 56.100 -0.105 0.000 1.004 13 R CB -0.618 29.557 30.300 -0.209 0.000 0.865 13 R HN 0.433 nan 8.270 nan 0.000 0.469 14 F N 1.567 121.585 119.950 0.112 0.000 2.797 14 F HA 0.207 4.734 4.527 0.000 0.000 0.302 14 F C 1.810 177.661 175.800 0.084 0.000 1.130 14 F CA -0.165 57.953 58.000 0.198 0.000 1.387 14 F CB 0.247 39.440 39.000 0.320 0.000 1.107 14 F HN 0.359 nan 8.300 nan 0.000 0.577 15 G N 2.396 111.319 108.800 0.205 0.000 2.596 15 G HA2 -0.330 3.630 3.960 0.000 0.000 0.295 15 G HA3 -0.330 3.630 3.960 0.000 0.000 0.295 15 G C -1.728 173.213 174.900 0.068 0.000 1.240 15 G CA 0.135 45.292 45.100 0.095 0.000 0.985 15 G HN 0.222 nan 8.290 nan 0.000 0.555 16 P HA 0.259 nan 4.420 nan 0.000 0.269 16 P C 0.413 177.646 177.300 -0.113 0.000 1.478 16 P CA -0.160 62.923 63.100 -0.028 0.000 1.045 16 P CB 0.258 31.939 31.700 -0.031 0.000 1.512 17 R N -0.714 119.648 120.500 -0.231 0.000 2.543 17 R HA 0.297 4.637 4.340 0.000 0.000 0.268 17 R C 0.495 176.438 176.300 -0.595 0.000 1.067 17 R CA -0.389 55.339 56.100 -0.620 0.000 1.142 17 R CB 0.031 29.619 30.300 -1.187 0.000 1.110 17 R HN 0.021 nan 8.270 nan 0.000 0.549 18 Y N -1.429 118.810 120.300 -0.102 0.000 4.543 18 Y HA -0.343 4.207 4.550 -0.000 0.000 0.303 18 Y C 0.935 176.794 175.900 -0.069 0.000 1.054 18 Y CA 0.913 58.935 58.100 -0.129 0.000 1.902 18 Y CB -1.905 36.396 38.460 -0.266 0.000 1.052 18 Y HN 1.076 nan 8.280 nan 0.000 0.448 19 G N -0.248 108.577 108.800 0.041 0.000 2.795 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.664 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.664 19 G C 0.407 175.345 174.900 0.063 0.000 1.381 19 G CA -0.400 44.723 45.100 0.039 0.000 0.853 19 G HN 0.405 nan 8.290 nan 0.000 0.545 20 L N 0.362 121.611 121.223 0.043 0.000 1.929 20 L HA -0.180 4.160 4.340 0.000 0.000 0.229 20 L C 3.116 180.013 176.870 0.046 0.000 1.086 20 L CA 2.569 57.435 54.840 0.044 0.000 0.798 20 L CB -0.786 41.290 42.059 0.028 0.000 0.898 20 L HN 0.827 nan 8.230 nan 0.000 0.436 21 K N -0.036 120.383 120.400 0.030 0.000 2.049 21 K HA -0.274 4.046 4.320 0.000 0.000 0.219 21 K C 1.946 178.562 176.600 0.026 0.000 1.056 21 K CA 2.073 58.374 56.287 0.023 0.000 0.946 21 K CB -0.504 32.003 32.500 0.012 0.000 0.723 21 K HN 0.255 nan 8.250 nan 0.000 0.453 22 I N 1.065 121.653 120.570 0.030 0.000 2.053 22 I HA -0.395 3.775 4.170 0.000 0.000 0.236 22 I C 2.650 178.802 176.117 0.058 0.000 1.038 22 I CA 1.942 63.254 61.300 0.021 0.000 1.304 22 I CB -0.416 37.590 38.000 0.011 0.000 1.023 22 I HN 0.309 nan 8.210 nan 0.000 0.395 23 R N 0.384 120.960 120.500 0.127 0.000 2.115 23 R HA -0.071 4.269 4.340 0.000 0.000 0.230 23 R C 2.032 178.410 176.300 0.130 0.000 1.111 23 R CA 1.156 57.389 56.100 0.222 0.000 0.976 23 R CB -1.057 29.462 30.300 0.365 0.000 0.870 23 R HN 0.193 nan 8.270 nan 0.000 0.445 24 V N 1.865 121.829 119.914 0.082 0.000 2.332 24 V HA -0.217 3.903 4.120 0.000 0.000 0.248 24 V C 2.481 178.592 176.094 0.029 0.000 1.055 24 V CA 1.981 64.310 62.300 0.049 0.000 1.038 24 V CB -0.518 31.326 31.823 0.035 0.000 0.651 24 V HN 0.364 nan 8.190 nan 0.000 0.450 25 R N -0.818 119.692 120.500 0.017 0.000 2.189 25 R HA -0.056 4.284 4.340 0.000 0.000 0.218 25 R C 2.134 178.414 176.300 -0.033 0.000 1.074 25 R CA 0.884 56.975 56.100 -0.015 0.000 0.991 25 R CB -0.313 29.968 30.300 -0.031 0.000 0.883 25 R HN 0.410 nan 8.270 nan 0.000 0.457 26 V N 1.023 120.941 119.914 0.008 0.000 2.244 26 V HA -0.244 3.876 4.120 0.000 0.000 0.244 26 V C 2.470 178.556 176.094 -0.012 0.000 1.042 26 V CA 2.036 64.340 62.300 0.006 0.000 1.006 26 V CB -0.778 31.131 31.823 0.143 0.000 0.641 26 V HN 0.371 nan 8.190 nan 0.000 0.446 27 A N 0.021 122.848 122.820 0.012 0.000 1.849 27 A HA -0.316 4.004 4.320 0.000 0.000 0.217 27 A C 1.933 179.524 177.584 0.011 0.000 1.202 27 A CA 2.390 54.430 52.037 0.005 0.000 0.629 27 A CB -0.996 18.011 19.000 0.013 0.000 0.834 27 A HN 0.548 nan 8.150 nan 0.000 0.447 28 D N -0.443 119.963 120.400 0.009 0.000 2.380 28 D HA -0.191 4.449 4.640 0.000 0.000 0.198 28 D C 2.024 178.334 176.300 0.016 0.000 1.027 28 D CA 2.036 56.044 54.000 0.013 0.000 0.880 28 D CB -0.968 39.832 40.800 0.001 0.000 1.064 28 D HN 0.119 nan 8.370 nan 0.000 0.465 29 V N 0.915 120.810 119.914 -0.031 0.000 2.277 29 V HA -0.315 3.805 4.120 0.000 0.000 0.255 29 V C 2.269 178.377 176.094 0.024 0.000 1.074 29 V CA 2.341 64.600 62.300 -0.069 0.000 1.058 29 V CB -0.569 31.089 31.823 -0.275 0.000 0.656 29 V HN 0.322 nan 8.190 nan 0.000 0.449 30 E N -0.789 119.426 120.200 0.024 0.000 2.152 30 E HA -0.142 4.208 4.350 0.000 0.000 0.192 30 E C 2.169 178.901 176.600 0.219 0.000 0.983 30 E CA 1.255 57.751 56.400 0.159 0.000 0.818 30 E CB -0.142 29.614 29.700 0.093 0.000 0.758 30 E HN 0.669 nan 8.360 nan 0.000 0.467 31 I N 1.508 122.153 120.570 0.126 0.000 2.142 31 I HA -0.307 3.863 4.170 0.000 0.000 0.240 31 I C 2.319 178.526 176.117 0.151 0.000 1.078 31 I CA 1.410 62.774 61.300 0.106 0.000 1.343 31 I CB 0.065 38.102 38.000 0.061 0.000 1.046 31 I HN -0.034 nan 8.210 nan 0.000 0.405 32 K N -0.409 120.092 120.400 0.168 0.000 2.044 32 K HA -0.318 4.002 4.320 0.000 0.000 0.210 32 K C 2.195 179.016 176.600 0.368 0.000 1.049 32 K CA 2.100 58.516 56.287 0.215 0.000 0.927 32 K CB -0.551 32.058 32.500 0.180 0.000 0.713 32 K HN 0.441 nan 8.250 nan 0.000 0.443 33 H N 1.316 120.550 119.070 0.273 0.000 2.289 33 H HA -0.106 4.450 4.556 0.000 0.000 0.294 33 H C 0.946 176.537 175.328 0.439 0.000 1.095 33 H CA 2.002 58.289 56.048 0.399 0.000 1.256 33 H CB 0.109 30.047 29.762 0.293 0.000 1.359 33 H HN 0.036 nan 8.280 nan 0.000 0.487 34 K N 0.524 121.079 120.400 0.258 0.000 2.437 34 K HA 0.096 4.416 4.320 0.000 0.000 0.198 34 K C 0.392 176.991 176.600 -0.002 0.000 1.024 34 K CA -0.128 56.215 56.287 0.092 0.000 1.148 34 K CB 0.577 33.119 32.500 0.070 0.000 0.860 34 K HN 0.233 nan 8.250 nan 0.000 0.515 35 K N 1.316 121.682 120.400 -0.056 0.000 2.132 35 K HA 0.123 4.443 4.320 0.000 0.000 0.240 35 K C -0.062 176.189 176.600 -0.582 0.000 1.036 35 K CA -0.034 56.099 56.287 -0.257 0.000 0.888 35 K CB 0.484 32.881 32.500 -0.172 0.000 1.071 35 K HN -0.082 nan 8.250 nan 0.000 0.502 36 K N 1.822 121.977 120.400 -0.408 0.000 2.276 36 K HA 0.142 4.462 4.320 0.000 0.000 0.283 36 K C -0.565 175.774 176.600 -0.435 0.000 1.044 36 K CA -0.302 55.789 56.287 -0.327 0.000 0.944 36 K CB 0.594 33.005 32.500 -0.147 0.000 1.012 36 K HN 0.430 nan 8.250 nan 0.000 0.472 37 H N 1.984 121.063 119.070 0.015 0.000 2.495 37 H HA 0.204 4.760 4.556 0.000 0.000 0.348 37 H C -0.558 174.768 175.328 -0.003 0.000 1.113 37 H CA -0.811 55.225 56.048 -0.021 0.000 1.195 37 H CB 1.450 31.173 29.762 -0.065 0.000 1.521 37 H HN 0.315 nan 8.280 nan 0.000 0.509 38 K N 1.628 122.088 120.400 0.100 0.000 2.292 38 K HA 0.138 4.458 4.320 0.000 0.000 0.290 38 K C 0.254 176.898 176.600 0.074 0.000 1.083 38 K CA -0.268 56.052 56.287 0.055 0.000 0.918 38 K CB 0.480 32.985 32.500 0.009 0.000 1.089 38 K HN 0.431 nan 8.250 nan 0.000 0.473 39 C N 5.166 124.536 119.300 0.117 0.000 2.502 39 C HA 0.018 4.478 4.460 0.000 0.000 0.404 39 C C -0.852 174.196 174.990 0.095 0.000 1.409 39 C CA -1.225 57.880 59.018 0.144 0.000 1.648 39 C CB -0.036 27.815 27.740 0.186 0.000 2.571 39 C HN 0.734 nan 8.230 nan 0.000 0.601 40 P HA -0.060 nan 4.420 nan 0.000 0.218 40 P C 1.619 178.885 177.300 -0.056 0.000 1.152 40 P CA 0.902 64.034 63.100 0.054 0.000 0.826 40 P CB 0.104 31.897 31.700 0.155 0.000 0.790 41 V N 0.053 119.855 119.914 -0.187 0.000 2.249 41 V HA -0.158 3.962 4.120 0.000 0.000 0.239 41 V C 2.036 178.070 176.094 -0.101 0.000 1.038 41 V CA 1.794 63.916 62.300 -0.298 0.000 1.005 41 V CB -0.932 30.535 31.823 -0.594 0.000 0.646 41 V HN 0.255 nan 8.190 nan 0.000 0.455 42 C N 0.157 119.447 119.300 -0.016 0.000 2.511 42 C HA 0.639 5.099 4.460 0.000 0.000 0.308 42 C C 1.775 176.822 174.990 0.096 0.000 2.522 42 C CA 0.211 59.273 59.018 0.072 0.000 1.834 42 C CB 0.284 28.121 27.740 0.162 0.000 1.945 42 C HN 0.582 nan 8.230 nan 0.000 0.472 43 G N -1.274 107.625 108.800 0.164 0.000 3.528 43 G HA2 0.335 4.295 3.960 0.000 0.000 0.266 43 G HA3 0.335 4.295 3.960 0.000 0.000 0.266 43 G C -0.171 174.789 174.900 0.099 0.000 1.004 43 G CA -0.009 45.155 45.100 0.106 0.000 0.853 43 G HN 0.511 nan 8.290 nan 0.000 0.501 44 F N 1.746 121.682 119.950 -0.023 0.000 2.429 44 F HA 0.335 4.862 4.527 -0.000 0.000 0.348 44 F C 1.072 176.866 175.800 -0.010 0.000 1.109 44 F CA -0.227 57.742 58.000 -0.053 0.000 1.232 44 F CB 1.198 40.106 39.000 -0.154 0.000 1.157 44 F HN -0.180 nan 8.300 nan 0.000 0.564 45 K N 4.628 124.992 120.400 -0.059 0.000 2.278 45 K HA 0.125 4.445 4.320 0.000 0.000 0.237 45 K C -0.231 176.416 176.600 0.080 0.000 1.229 45 K CA 0.178 56.459 56.287 -0.009 0.000 1.155 45 K CB -0.044 32.396 32.500 -0.101 0.000 1.590 45 K HN 0.526 nan 8.250 nan 0.000 0.290 46 K N 2.030 122.526 120.400 0.161 0.000 3.012 46 K HA 0.234 4.554 4.320 0.000 0.000 0.207 46 K C -0.595 176.118 176.600 0.189 0.000 1.130 46 K CA -0.187 56.207 56.287 0.178 0.000 1.021 46 K CB 0.672 33.313 32.500 0.234 0.000 0.736 46 K HN 0.202 nan 8.250 nan 0.000 0.448 47 L N 1.380 122.723 121.223 0.201 0.000 2.309 47 L HA 0.476 4.816 4.340 0.000 0.000 0.282 47 L C -0.179 176.885 176.870 0.323 0.000 1.036 47 L CA -0.575 54.426 54.840 0.269 0.000 0.806 47 L CB 1.246 43.477 42.059 0.286 0.000 1.220 47 L HN 0.005 nan 8.230 nan 0.000 0.429 48 K N 2.668 123.267 120.400 0.332 0.000 2.502 48 K HA 0.379 4.699 4.320 0.000 0.000 0.257 48 K C -0.953 175.781 176.600 0.223 0.000 0.938 48 K CA -1.015 55.444 56.287 0.287 0.000 0.819 48 K CB 2.944 35.518 32.500 0.124 0.000 1.333 48 K HN 0.462 nan 8.250 nan 0.000 0.434 49 R N 1.213 121.696 120.500 -0.028 0.000 2.489 49 R HA 0.077 4.417 4.340 0.000 0.000 0.287 49 R C 0.364 176.428 176.300 -0.393 0.000 1.053 49 R CA 0.475 56.156 56.100 -0.698 0.000 1.036 49 R CB 0.883 30.513 30.300 -1.117 0.000 0.966 49 R HN 0.888 nan 8.270 nan 0.000 0.432 50 A N 3.565 126.147 122.820 -0.397 0.000 1.956 50 A HA 0.263 4.583 4.320 0.000 0.000 0.212 50 A C 0.836 178.285 177.584 -0.225 0.000 1.188 50 A CA 1.173 53.075 52.037 -0.224 0.000 0.675 50 A CB 0.280 19.185 19.000 -0.158 0.000 0.845 50 A HN 0.820 nan 8.150 nan 0.000 0.455 51 G N -2.070 106.544 108.800 -0.310 0.000 2.578 51 G HA2 0.402 4.362 3.960 0.000 0.000 0.302 51 G HA3 0.402 4.362 3.960 0.000 0.000 0.302 51 G C -0.988 173.743 174.900 -0.282 0.000 1.243 51 G CA 0.138 45.102 45.100 -0.227 0.000 0.843 51 G HN -0.022 nan 8.290 nan 0.000 0.486 52 T N 1.435 115.868 114.554 -0.201 0.000 2.759 52 T HA 0.401 4.751 4.350 0.000 0.000 0.273 52 T C 1.430 175.997 174.700 -0.221 0.000 0.938 52 T CA 1.899 63.868 62.100 -0.218 0.000 1.197 52 T CB -0.187 68.588 68.868 -0.155 0.000 0.887 52 T HN 2.163 nan 8.240 nan 0.000 0.540 53 G N 3.877 112.515 108.800 -0.270 0.000 2.153 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 53 G C 0.087 174.899 174.900 -0.147 0.000 0.994 53 G CA -0.315 44.717 45.100 -0.114 0.000 0.698 53 G HN 0.715 nan 8.290 nan 0.000 0.521 54 I N -0.584 119.726 120.570 -0.434 0.000 2.436 54 I HA 0.604 4.774 4.170 0.000 0.000 0.289 54 I C -0.300 175.488 176.117 -0.548 0.000 1.010 54 I CA -1.037 60.079 61.300 -0.307 0.000 1.098 54 I CB 1.183 39.059 38.000 -0.206 0.000 1.266 54 I HN 0.094 nan 8.210 nan 0.000 0.434 55 W N 6.634 127.894 121.300 -0.066 0.000 2.864 55 W HA 0.765 5.425 4.660 -0.000 0.000 0.343 55 W C -0.328 176.162 176.519 -0.047 0.000 1.109 55 W CA -0.611 56.708 57.345 -0.044 0.000 1.192 55 W CB 1.511 30.949 29.460 -0.038 0.000 1.426 55 W HN 0.176 nan 8.180 nan 0.000 0.529 56 M N 2.172 121.900 119.600 0.214 0.000 2.470 56 M HA 0.417 4.897 4.480 0.000 0.000 0.285 56 M C -1.460 174.952 176.300 0.187 0.000 1.213 56 M CA -0.645 54.740 55.300 0.143 0.000 0.901 56 M CB 1.756 34.396 32.600 0.068 0.000 1.718 56 M HN 0.639 nan 8.290 nan 0.000 0.469 57 C N 3.052 122.471 119.300 0.198 0.000 2.256 57 C HA 0.518 4.978 4.460 0.000 0.000 0.333 57 C C 1.641 176.731 174.990 0.166 0.000 1.183 57 C CA 0.054 59.198 59.018 0.211 0.000 1.692 57 C CB -0.721 27.166 27.740 0.246 0.000 2.274 57 C HN 1.055 nan 8.230 nan 0.000 0.509 58 G N 2.972 111.865 108.800 0.155 0.000 2.653 58 G HA2 -0.160 3.800 3.960 0.000 0.000 0.212 58 G HA3 -0.160 3.800 3.960 0.000 0.000 0.212 58 G C 1.135 176.113 174.900 0.131 0.000 1.138 58 G CA 1.168 46.339 45.100 0.118 0.000 0.782 58 G HN 0.954 nan 8.290 nan 0.000 0.535 59 H N -0.307 118.795 119.070 0.053 0.000 2.315 59 H HA -0.018 4.538 4.556 -0.000 0.000 0.318 59 H C 2.520 177.846 175.328 -0.002 0.000 1.068 59 H CA 1.558 57.605 56.048 -0.002 0.000 1.465 59 H CB -0.351 29.388 29.762 -0.038 0.000 1.475 59 H HN 0.209 nan 8.280 nan 0.000 0.597 60 C N -0.365 118.929 119.300 -0.010 0.000 2.594 60 C HA 0.525 4.986 4.460 0.000 0.000 0.265 60 C C 1.924 176.922 174.990 0.012 0.000 1.351 60 C CA 0.428 59.404 59.018 -0.072 0.000 1.744 60 C CB -0.327 27.414 27.740 0.002 0.000 1.890 60 C HN 0.864 nan 8.230 nan 0.000 0.551 61 G N -0.563 108.281 108.800 0.073 0.000 2.157 61 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 61 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 61 G C -0.153 174.839 174.900 0.154 0.000 0.979 61 G CA 0.301 45.453 45.100 0.086 0.000 0.650 61 G HN 0.804 nan 8.290 nan 0.000 0.529 62 Y N 1.417 121.740 120.300 0.038 0.000 2.610 62 Y HA 0.478 5.028 4.550 0.000 0.000 0.332 62 Y C 0.661 176.599 175.900 0.063 0.000 1.201 62 Y CA -0.028 58.100 58.100 0.047 0.000 1.465 62 Y CB 0.584 39.077 38.460 0.056 0.000 1.283 62 Y HN 0.137 nan 8.280 nan 0.000 0.563 63 K N 7.900 128.117 120.400 -0.304 0.000 2.425 63 K HA 0.457 4.777 4.320 0.000 0.000 0.259 63 K C -1.223 175.062 176.600 -0.525 0.000 0.978 63 K CA -0.486 55.636 56.287 -0.274 0.000 0.883 63 K CB 0.446 32.860 32.500 -0.143 0.000 1.110 63 K HN 0.704 nan 8.250 nan 0.000 0.436 64 I N 0.404 120.777 120.570 -0.330 0.000 2.822 64 I HA 0.589 4.759 4.170 0.000 0.000 0.312 64 I C -0.194 175.921 176.117 -0.002 0.000 1.011 64 I CA -1.340 59.812 61.300 -0.247 0.000 1.105 64 I CB 1.994 39.928 38.000 -0.109 0.000 1.291 64 I HN 0.411 nan 8.210 nan 0.000 0.474 65 A N 2.754 125.578 122.820 0.006 0.000 2.280 65 A HA 0.772 5.092 4.320 0.000 0.000 0.320 65 A C 0.167 177.818 177.584 0.112 0.000 1.366 65 A CA -0.152 51.924 52.037 0.065 0.000 0.938 65 A CB -0.100 18.910 19.000 0.016 0.000 1.157 65 A HN 1.006 nan 8.150 nan 0.000 0.536 66 G N 1.272 110.232 108.800 0.267 0.000 3.122 66 G HA2 0.627 4.587 3.960 0.000 0.000 0.180 66 G HA3 0.627 4.587 3.960 0.000 0.000 0.180 66 G C 0.514 175.539 174.900 0.208 0.000 1.279 66 G CA -0.081 45.107 45.100 0.147 0.000 0.987 66 G HN 1.003 nan 8.290 nan 0.000 0.589 67 G N -1.746 107.152 108.800 0.163 0.000 2.525 67 G HA2 0.293 4.253 3.960 0.000 0.000 0.276 67 G HA3 0.293 4.253 3.960 0.000 0.000 0.276 67 G C 0.829 175.881 174.900 0.253 0.000 1.388 67 G CA 0.477 45.672 45.100 0.158 0.000 1.050 67 G HN 0.612 nan 8.290 nan 0.000 0.520 68 C N -2.286 117.053 119.300 0.066 0.000 2.519 68 C HA 0.244 4.704 4.460 0.000 0.000 0.281 68 C C 1.630 176.452 174.990 -0.280 0.000 1.331 68 C CA 0.387 59.243 59.018 -0.270 0.000 1.725 68 C CB -0.802 26.526 27.740 -0.688 0.000 2.079 68 C HN 0.584 nan 8.230 nan 0.000 0.496 69 Y N -0.029 120.472 120.300 0.335 0.000 2.641 69 Y HA 0.390 4.940 4.550 -0.000 0.000 0.248 69 Y C 0.391 176.688 175.900 0.662 0.000 1.170 69 Y CA -0.185 58.179 58.100 0.439 0.000 1.201 69 Y CB -0.107 38.364 38.460 0.018 0.000 1.232 69 Y HN 0.337 nan 8.280 nan 0.000 0.537 70 Q N 0.650 120.797 119.800 0.578 0.000 2.377 70 Q HA 0.254 4.594 4.340 0.000 0.000 0.279 70 Q C -2.364 173.297 176.000 -0.564 0.000 1.049 70 Q CA -2.136 53.624 55.803 -0.071 0.000 0.825 70 Q CB 2.849 31.562 28.738 -0.042 0.000 1.401 70 Q HN -0.205 nan 8.270 nan 0.000 0.404 71 P HA -0.106 nan 4.420 nan 0.000 0.222 71 P C -0.577 176.375 177.300 -0.580 0.000 1.153 71 P CA 1.052 63.270 63.100 -1.471 0.000 0.798 71 P CB 0.704 31.532 31.700 -1.454 0.000 0.796 72 E N 0.007 119.969 120.200 -0.397 0.000 2.210 72 E HA 0.332 4.682 4.350 0.000 0.000 0.266 72 E C -0.232 176.300 176.600 -0.115 0.000 0.883 72 E CA -0.557 55.725 56.400 -0.197 0.000 0.761 72 E CB 1.849 31.454 29.700 -0.158 0.000 1.156 72 E HN -0.008 nan 8.360 nan 0.000 0.412 73 T N -1.547 112.972 114.554 -0.059 0.000 2.895 73 T HA 0.206 4.556 4.350 0.000 0.000 0.283 73 T C 1.370 176.062 174.700 -0.014 0.000 1.014 73 T CA -0.807 61.282 62.100 -0.019 0.000 1.037 73 T CB 1.432 70.303 68.868 0.006 0.000 1.006 73 T HN 0.143 nan 8.240 nan 0.000 0.468 74 V N 2.148 122.060 119.914 -0.003 0.000 2.313 74 V HA -0.267 3.853 4.120 0.000 0.000 0.253 74 V C 3.022 179.115 176.094 -0.001 0.000 1.070 74 V CA 2.663 64.962 62.300 -0.002 0.000 1.057 74 V CB -1.528 30.299 31.823 0.006 0.000 0.653 74 V HN 1.091 nan 8.190 nan 0.000 0.450 75 A N 0.009 122.831 122.820 0.003 0.000 2.016 75 A HA 0.090 4.410 4.320 0.000 0.000 0.217 75 A C 2.363 179.947 177.584 -0.000 0.000 1.162 75 A CA 1.410 53.449 52.037 0.003 0.000 0.662 75 A CB -0.884 18.120 19.000 0.008 0.000 0.812 75 A HN 0.547 nan 8.150 nan 0.000 0.450 76 G N 0.164 108.961 108.800 -0.005 0.000 2.422 76 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 76 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 76 G C 1.630 176.524 174.900 -0.010 0.000 1.146 76 G CA 1.028 46.124 45.100 -0.008 0.000 0.769 76 G HN 0.584 nan 8.290 nan 0.000 0.547 77 K N 0.610 121.003 120.400 -0.013 0.000 2.103 77 K HA 0.153 4.473 4.320 0.000 0.000 0.204 77 K C 2.830 179.426 176.600 -0.006 0.000 1.052 77 K CA 0.787 57.066 56.287 -0.012 0.000 0.945 77 K CB -0.152 32.339 32.500 -0.015 0.000 0.722 77 K HN 0.241 nan 8.250 nan 0.000 0.443 78 A N 1.194 124.012 122.820 -0.004 0.000 2.070 78 A HA -0.104 4.216 4.320 0.000 0.000 0.220 78 A C 2.277 179.861 177.584 0.000 0.000 1.159 78 A CA 1.178 53.214 52.037 -0.001 0.000 0.656 78 A CB -0.539 18.462 19.000 0.001 0.000 0.800 78 A HN 0.062 nan 8.150 nan 0.000 0.453 79 V N -0.126 119.788 119.914 0.000 0.000 2.307 79 V HA -0.315 3.805 4.120 0.000 0.000 0.245 79 V C 2.578 178.673 176.094 0.003 0.000 1.045 79 V CA 2.079 64.380 62.300 0.002 0.000 1.024 79 V CB -0.801 31.024 31.823 0.004 0.000 0.651 79 V HN 0.586 nan 8.190 nan 0.000 0.449 80 M N -0.157 119.444 119.600 0.001 0.000 2.110 80 M HA -0.283 4.197 4.480 0.000 0.000 0.257 80 M C 2.133 178.434 176.300 0.001 0.000 1.071 80 M CA 2.179 57.480 55.300 0.002 0.000 1.096 80 M CB -0.706 31.893 32.600 -0.001 0.000 1.300 80 M HN 0.294 nan 8.290 nan 0.000 0.411 81 K N 0.758 121.158 120.400 0.000 0.000 1.981 81 K HA -0.034 4.286 4.320 0.000 0.000 0.227 81 K C 1.221 177.822 176.600 0.001 0.000 1.030 81 K CA 0.951 57.238 56.287 0.000 0.000 1.042 81 K CB -0.926 31.574 32.500 -0.000 0.000 0.749 81 K HN 0.349 nan 8.250 nan 0.000 0.445 82 A N 0.000 122.821 122.820 0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.002 0.000 0.836 82 A CB 0.000 19.002 19.000 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486