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 2zp9_1_K DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.696 174.600 0.160 0.000 1.055 7 S CA 0.000 58.267 58.200 0.113 0.000 1.107 7 S CB 0.000 63.249 63.200 0.082 0.000 0.593 8 D N 2.717 123.236 120.400 0.198 0.000 2.299 8 D HA 0.839 5.479 4.640 -0.000 0.000 0.243 8 D C -0.604 175.767 176.300 0.118 0.000 0.982 8 D CA -0.286 53.825 54.000 0.184 0.000 0.924 8 D CB 1.276 42.194 40.800 0.196 0.000 1.238 8 D HN 0.430 nan 8.370 nan 0.000 0.484 9 F N -0.309 119.527 119.950 -0.190 0.000 2.645 9 F HA 0.719 5.246 4.527 -0.000 0.000 0.310 9 F C -1.818 173.802 175.800 -0.300 0.000 1.102 9 F CA -1.004 56.815 58.000 -0.302 0.000 0.952 9 F CB 0.964 39.867 39.000 -0.163 0.000 1.326 9 F HN 0.067 nan 8.300 nan 0.000 0.456 10 V N 2.601 122.328 119.914 -0.312 0.000 2.555 10 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 10 V C -0.617 175.453 176.094 -0.041 0.000 1.038 10 V CA -0.952 61.179 62.300 -0.283 0.000 0.887 10 V CB 1.685 33.359 31.823 -0.248 0.000 0.991 10 V HN 0.770 nan 8.190 nan 0.000 0.434 11 V N 5.901 125.793 119.914 -0.037 0.000 2.383 11 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 11 V C -0.401 175.733 176.094 0.067 0.000 1.036 11 V CA -0.279 62.071 62.300 0.082 0.000 0.889 11 V CB 1.190 33.089 31.823 0.127 0.000 0.985 11 V HN 0.700 nan 8.190 nan 0.000 0.459 12 I N 4.619 125.231 120.570 0.070 0.000 2.410 12 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 12 I C -0.190 175.973 176.117 0.076 0.000 1.009 12 I CA -0.358 60.986 61.300 0.072 0.000 1.111 12 I CB 1.532 39.557 38.000 0.042 0.000 1.262 12 I HN 0.461 nan 8.210 nan 0.000 0.443 13 K N 5.140 125.605 120.400 0.109 0.000 2.339 13 K HA 0.774 5.094 4.320 -0.000 0.000 0.264 13 K C -0.390 176.253 176.600 0.072 0.000 0.986 13 K CA -0.618 55.711 56.287 0.069 0.000 0.866 13 K CB 1.306 33.824 32.500 0.029 0.000 1.103 13 K HN 0.792 nan 8.250 nan 0.000 0.441 14 A N 5.241 128.084 122.820 0.039 0.000 2.491 14 A HA 0.143 4.463 4.320 -0.000 0.000 0.261 14 A C 0.660 178.262 177.584 0.029 0.000 1.101 14 A CA -0.068 51.988 52.037 0.031 0.000 0.772 14 A CB -0.037 18.972 19.000 0.014 0.000 1.043 14 A HN 0.958 nan 8.150 nan 0.000 0.501 15 L N 1.353 122.600 121.223 0.040 0.000 2.529 15 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 15 L C 1.019 177.901 176.870 0.021 0.000 1.113 15 L CA 0.522 55.384 54.840 0.036 0.000 0.861 15 L CB -0.205 41.890 42.059 0.060 0.000 1.012 15 L HN 0.963 nan 8.230 nan 0.000 0.461 16 E N -2.371 117.839 120.200 0.016 0.000 2.456 16 E HA 0.340 4.690 4.350 -0.000 0.000 0.276 16 E C -1.392 175.210 176.600 0.003 0.000 0.981 16 E CA -1.007 55.398 56.400 0.008 0.000 0.814 16 E CB 0.930 30.634 29.700 0.008 0.000 1.382 16 E HN -0.245 nan 8.360 nan 0.000 0.459 17 D N -0.511 119.889 120.400 -0.001 0.000 2.341 17 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 17 D C 0.689 176.984 176.300 -0.008 0.000 1.106 17 D CA 1.571 55.568 54.000 -0.005 0.000 0.905 17 D CB 1.168 41.964 40.800 -0.006 0.000 1.202 17 D HN 0.822 nan 8.370 nan 0.000 0.426 18 G N 0.914 109.706 108.800 -0.013 0.000 2.176 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 18 G C 0.215 175.101 174.900 -0.024 0.000 1.024 18 G CA 0.108 45.196 45.100 -0.020 0.000 0.755 18 G HN 0.462 nan 8.290 nan 0.000 0.507 19 V N 0.346 120.249 119.914 -0.017 0.000 2.637 19 V HA 0.324 4.444 4.120 -0.000 0.000 0.296 19 V C 0.542 176.617 176.094 -0.032 0.000 1.046 19 V CA 0.065 62.355 62.300 -0.018 0.000 1.066 19 V CB 0.966 32.787 31.823 -0.003 0.000 0.968 19 V HN 0.500 nan 8.190 nan 0.000 0.483 20 N N 3.165 121.837 118.700 -0.046 0.000 2.372 20 N HA 0.584 5.324 4.740 -0.000 0.000 0.291 20 N C -1.096 174.373 175.510 -0.068 0.000 1.024 20 N CA -0.600 52.405 53.050 -0.075 0.000 0.873 20 N CB 2.134 40.554 38.487 -0.112 0.000 1.206 20 N HN 0.391 nan 8.380 nan 0.000 0.486 21 V N 2.941 122.818 119.914 -0.062 0.000 2.334 21 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 21 V C -0.495 175.559 176.094 -0.066 0.000 1.016 21 V CA -0.660 61.619 62.300 -0.035 0.000 0.832 21 V CB 0.212 32.041 31.823 0.009 0.000 0.999 21 V HN 0.552 nan 8.190 nan 0.000 0.439 22 I N 4.018 124.528 120.570 -0.099 0.000 2.354 22 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 22 I C 0.863 177.003 176.117 0.039 0.000 0.989 22 I CA -0.067 61.133 61.300 -0.166 0.000 1.188 22 I CB 1.604 39.283 38.000 -0.535 0.000 1.342 22 I HN 0.597 nan 8.210 nan 0.000 0.457 23 G N 6.407 115.279 108.800 0.119 0.000 2.335 23 G HA2 0.652 4.612 3.960 -0.000 0.000 0.314 23 G HA3 0.652 4.612 3.960 -0.000 0.000 0.314 23 G C -0.780 174.393 174.900 0.455 0.000 1.129 23 G CA -0.371 44.909 45.100 0.300 0.000 0.912 23 G HN 0.327 nan 8.290 nan 0.000 0.443 24 L N 1.684 123.144 121.223 0.394 0.000 2.343 24 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 24 L C 1.160 178.174 176.870 0.240 0.000 1.056 24 L CA -0.539 54.500 54.840 0.333 0.000 0.804 24 L CB 1.896 44.105 42.059 0.249 0.000 1.203 24 L HN 0.622 nan 8.230 nan 0.000 0.440 25 T N -0.439 114.216 114.554 0.167 0.000 2.832 25 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 25 T C 0.175 174.905 174.700 0.050 0.000 0.968 25 T CA -0.795 61.358 62.100 0.088 0.000 1.107 25 T CB 0.606 69.519 68.868 0.075 0.000 0.916 25 T HN 0.539 nan 8.240 nan 0.000 0.517 26 R N 1.756 122.273 120.500 0.029 0.000 2.442 26 R HA 0.515 4.855 4.340 -0.000 0.000 0.291 26 R C 0.594 176.890 176.300 -0.007 0.000 1.069 26 R CA 0.880 56.979 56.100 -0.002 0.000 1.022 26 R CB -0.372 29.912 30.300 -0.026 0.000 0.976 26 R HN 1.157 nan 8.270 nan 0.000 0.443 27 G N 1.272 110.064 108.800 -0.013 0.000 2.359 27 G HA2 0.099 4.059 3.960 -0.000 0.000 0.303 27 G HA3 0.099 4.059 3.960 -0.000 0.000 0.303 27 G C -0.009 174.885 174.900 -0.011 0.000 1.293 27 G CA -0.262 44.831 45.100 -0.012 0.000 0.964 27 G HN 0.648 nan 8.290 nan 0.000 0.531 28 A N -0.656 122.158 122.820 -0.010 0.000 1.940 28 A HA 0.197 4.517 4.320 -0.000 0.000 0.219 28 A C 1.029 178.605 177.584 -0.012 0.000 1.176 28 A CA 2.521 54.551 52.037 -0.011 0.000 0.631 28 A CB -0.657 18.337 19.000 -0.009 0.000 0.814 28 A HN 1.084 nan 8.150 nan 0.000 0.446 29 D N -1.419 118.976 120.400 -0.009 0.000 2.269 29 D HA 0.467 5.107 4.640 -0.000 0.000 0.244 29 D C -1.144 175.148 176.300 -0.012 0.000 0.992 29 D CA -0.319 53.673 54.000 -0.013 0.000 0.894 29 D CB 1.170 41.963 40.800 -0.011 0.000 1.248 29 D HN -0.039 nan 8.370 nan 0.000 0.468 30 T N 0.614 115.150 114.554 -0.030 0.000 2.815 30 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 30 T C 0.115 174.766 174.700 -0.082 0.000 1.000 30 T CA -1.017 61.060 62.100 -0.038 0.000 0.958 30 T CB 1.303 70.139 68.868 -0.053 0.000 0.944 30 T HN 0.460 nan 8.240 nan 0.000 0.442 31 R N 1.127 121.603 120.500 -0.040 0.000 2.867 31 R HA 0.641 4.981 4.340 -0.000 0.000 0.268 31 R C -1.442 174.884 176.300 0.043 0.000 1.014 31 R CA -1.014 55.038 56.100 -0.079 0.000 0.946 31 R CB 0.902 31.200 30.300 -0.003 0.000 1.208 31 R HN 0.245 nan 8.270 nan 0.000 0.477 32 F N 2.737 122.733 119.950 0.077 0.000 2.468 32 F HA 0.147 4.673 4.527 -0.000 0.000 0.356 32 F C 1.556 177.408 175.800 0.087 0.000 1.167 32 F CA -0.453 57.590 58.000 0.072 0.000 1.135 32 F CB 0.035 39.048 39.000 0.022 0.000 1.197 32 F HN 0.787 nan 8.300 nan 0.000 0.569 33 H N 0.711 119.933 119.070 0.253 0.000 2.465 33 H HA 0.114 4.670 4.556 -0.000 0.000 0.289 33 H C -0.127 175.321 175.328 0.199 0.000 1.022 33 H CA 0.982 57.135 56.048 0.176 0.000 1.340 33 H CB 0.211 30.060 29.762 0.144 0.000 1.437 33 H HN 0.543 nan 8.280 nan 0.000 0.539 34 H N -0.417 118.253 119.070 -0.667 0.000 3.026 34 H HA 0.398 4.954 4.556 -0.000 0.000 0.352 34 H C -1.671 173.481 175.328 -0.294 0.000 1.090 34 H CA -0.524 55.196 56.048 -0.547 0.000 1.268 34 H CB 1.880 31.161 29.762 -0.802 0.000 1.816 34 H HN 0.218 nan 8.280 nan 0.000 0.518 35 S N 3.742 119.032 115.700 -0.682 0.000 2.552 35 S HA 0.379 4.848 4.470 -0.000 0.000 0.314 35 S C -0.863 173.432 174.600 -0.507 0.000 1.099 35 S CA -0.740 57.190 58.200 -0.451 0.000 1.070 35 S CB 1.125 64.115 63.200 -0.350 0.000 0.998 35 S HN 0.674 nan 8.310 nan 0.000 0.474 36 E N 3.195 123.277 120.200 -0.197 0.000 2.231 36 E HA 0.428 4.778 4.350 -0.000 0.000 0.277 36 E C -0.856 175.705 176.600 -0.065 0.000 0.999 36 E CA -0.485 55.880 56.400 -0.057 0.000 0.827 36 E CB 1.032 30.795 29.700 0.105 0.000 1.101 36 E HN 0.585 nan 8.360 nan 0.000 0.393 37 K N 3.887 124.259 120.400 -0.047 0.000 2.182 37 K HA 0.453 4.773 4.320 -0.000 0.000 0.262 37 K C -1.095 175.494 176.600 -0.018 0.000 0.957 37 K CA -0.667 55.595 56.287 -0.041 0.000 0.842 37 K CB 0.685 33.156 32.500 -0.049 0.000 1.099 37 K HN 0.529 nan 8.250 nan 0.000 0.438 38 L N 3.733 124.947 121.223 -0.016 0.000 2.372 38 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 38 L C -0.909 175.956 176.870 -0.007 0.000 0.989 38 L CA -0.880 53.956 54.840 -0.006 0.000 0.841 38 L CB 1.752 43.812 42.059 0.002 0.000 1.225 38 L HN 0.593 nan 8.230 nan 0.000 0.414 39 D N 2.660 123.056 120.400 -0.006 0.000 2.225 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 39 D C 0.029 176.327 176.300 -0.004 0.000 1.052 39 D CA -0.422 53.575 54.000 -0.006 0.000 0.909 39 D CB 1.343 42.138 40.800 -0.008 0.000 1.186 39 D HN 0.210 nan 8.370 nan 0.000 0.431 40 K N 0.740 121.139 120.400 -0.003 0.000 2.472 40 K HA -0.023 4.297 4.320 -0.000 0.000 0.269 40 K C 0.889 177.486 176.600 -0.005 0.000 1.056 40 K CA 1.202 57.488 56.287 -0.001 0.000 1.158 40 K CB -0.248 32.252 32.500 -0.001 0.000 0.821 40 K HN 0.692 nan 8.250 nan 0.000 0.486 41 G N 2.841 111.637 108.800 -0.006 0.000 2.175 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 41 G C -0.364 174.528 174.900 -0.013 0.000 0.982 41 G CA 0.237 45.328 45.100 -0.014 0.000 0.641 41 G HN 0.681 nan 8.290 nan 0.000 0.527 42 E N 0.125 120.322 120.200 -0.006 0.000 2.266 42 E HA 0.514 4.864 4.350 -0.000 0.000 0.277 42 E C -0.142 176.460 176.600 0.003 0.000 1.018 42 E CA -0.569 55.830 56.400 -0.003 0.000 0.840 42 E CB 2.346 32.045 29.700 -0.001 0.000 1.082 42 E HN 0.167 nan 8.360 nan 0.000 0.395 43 V N 3.352 123.268 119.914 0.003 0.000 2.513 43 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 43 V C -0.495 175.610 176.094 0.017 0.000 1.035 43 V CA -0.908 61.399 62.300 0.013 0.000 0.889 43 V CB 1.401 33.228 31.823 0.008 0.000 0.988 43 V HN 0.463 nan 8.190 nan 0.000 0.440 44 L N 5.815 127.055 121.223 0.028 0.000 2.349 44 L HA 0.711 5.050 4.340 -0.000 0.000 0.278 44 L C -0.941 175.955 176.870 0.043 0.000 0.996 44 L CA -0.033 54.824 54.840 0.028 0.000 0.825 44 L CB 1.471 43.547 42.059 0.029 0.000 1.243 44 L HN 0.566 nan 8.230 nan 0.000 0.412 45 I N 5.452 126.045 120.570 0.039 0.000 2.330 45 I HA 0.726 4.896 4.170 -0.000 0.000 0.289 45 I C -0.021 176.122 176.117 0.044 0.000 1.001 45 I CA -0.051 61.294 61.300 0.074 0.000 1.193 45 I CB 1.598 39.619 38.000 0.035 0.000 1.345 45 I HN 0.700 nan 8.210 nan 0.000 0.461 46 A N 5.981 128.839 122.820 0.062 0.000 2.343 46 A HA 0.654 4.974 4.320 -0.000 0.000 0.308 46 A C -0.646 176.915 177.584 -0.038 0.000 1.092 46 A CA -0.632 51.407 52.037 0.003 0.000 0.751 46 A CB 1.081 20.076 19.000 -0.009 0.000 1.203 46 A HN 0.642 nan 8.150 nan 0.000 0.452 47 Q N 0.889 120.673 119.800 -0.026 0.000 2.230 47 Q HA 0.433 4.773 4.340 -0.000 0.000 0.248 47 Q C -1.182 174.789 176.000 -0.048 0.000 0.915 47 Q CA -0.384 55.398 55.803 -0.036 0.000 0.900 47 Q CB 1.067 29.822 28.738 0.028 0.000 1.229 47 Q HN 0.641 nan 8.270 nan 0.000 0.439 48 F N 1.438 121.442 119.950 0.091 0.000 2.495 48 F HA 0.124 4.651 4.527 -0.000 0.000 0.365 48 F C 1.019 176.850 175.800 0.052 0.000 1.090 48 F CA -0.019 58.020 58.000 0.065 0.000 1.235 48 F CB 0.521 39.548 39.000 0.045 0.000 1.119 48 F HN 0.404 nan 8.300 nan 0.000 0.562 49 T N -1.325 113.375 114.554 0.242 0.000 2.831 49 T HA 0.304 4.654 4.350 -0.000 0.000 0.287 49 T C 0.932 175.672 174.700 0.067 0.000 1.070 49 T CA -0.828 61.350 62.100 0.130 0.000 1.010 49 T CB 1.485 70.421 68.868 0.113 0.000 1.264 49 T HN 0.583 nan 8.240 nan 0.000 0.532 50 E N -0.187 120.015 120.200 0.003 0.000 2.086 50 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 50 E C 1.458 177.934 176.600 -0.207 0.000 1.012 50 E CA 1.842 58.168 56.400 -0.123 0.000 0.812 50 E CB -0.178 29.405 29.700 -0.194 0.000 0.743 50 E HN 0.720 nan 8.360 nan 0.000 0.453 51 H N -1.815 117.233 119.070 -0.037 0.000 2.562 51 H HA 0.145 4.701 4.556 -0.000 0.000 0.267 51 H C -0.273 174.991 175.328 -0.108 0.000 0.959 51 H CA 0.691 56.678 56.048 -0.102 0.000 1.204 51 H CB 0.859 30.510 29.762 -0.185 0.000 1.430 51 H HN -0.101 nan 8.280 nan 0.000 0.545 52 T N -0.283 114.323 114.554 0.086 0.000 2.815 52 T HA 0.235 4.585 4.350 -0.000 0.000 0.289 52 T C 0.464 175.277 174.700 0.188 0.000 1.000 52 T CA -0.533 61.656 62.100 0.148 0.000 0.958 52 T CB 1.503 70.511 68.868 0.233 0.000 0.944 52 T HN 0.246 nan 8.240 nan 0.000 0.442 53 S N 0.633 116.407 115.700 0.124 0.000 2.666 53 S HA 0.630 5.100 4.470 -0.000 0.000 0.239 53 S C 0.339 174.892 174.600 -0.078 0.000 1.031 53 S CA -0.363 57.828 58.200 -0.015 0.000 1.015 53 S CB 0.496 63.659 63.200 -0.062 0.000 0.981 53 S HN 0.931 nan 8.310 nan 0.000 0.547 54 A N 1.141 124.034 122.820 0.122 0.000 2.465 54 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 54 A C -1.043 176.714 177.584 0.289 0.000 1.041 54 A CA -0.583 51.550 52.037 0.159 0.000 0.718 54 A CB 0.923 19.984 19.000 0.103 0.000 1.266 54 A HN 0.414 nan 8.150 nan 0.000 0.403 55 I N 1.837 122.616 120.570 0.348 0.000 2.359 55 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 55 I C 0.167 176.391 176.117 0.177 0.000 0.987 55 I CA -0.429 61.023 61.300 0.253 0.000 1.225 55 I CB 1.899 40.026 38.000 0.212 0.000 1.366 55 I HN 0.661 nan 8.210 nan 0.000 0.466 56 K N 5.657 126.132 120.400 0.125 0.000 2.323 56 K HA 0.610 4.930 4.320 -0.000 0.000 0.259 56 K C -1.583 175.029 176.600 0.021 0.000 0.947 56 K CA -0.558 55.778 56.287 0.082 0.000 0.819 56 K CB 1.909 34.469 32.500 0.100 0.000 1.109 56 K HN 0.350 nan 8.250 nan 0.000 0.429 57 V N 5.304 125.232 119.914 0.023 0.000 2.357 57 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 57 V C -0.317 175.773 176.094 -0.007 0.000 1.018 57 V CA -0.724 61.578 62.300 0.004 0.000 0.841 57 V CB 1.327 33.160 31.823 0.016 0.000 0.991 57 V HN 0.730 nan 8.190 nan 0.000 0.437 58 R N 3.342 123.826 120.500 -0.027 0.000 2.338 58 R HA 0.704 5.044 4.340 -0.000 0.000 0.317 58 R C 0.336 176.625 176.300 -0.019 0.000 0.968 58 R CA 0.083 56.167 56.100 -0.027 0.000 0.849 58 R CB 1.829 32.097 30.300 -0.054 0.000 1.128 58 R HN 1.059 nan 8.270 nan 0.000 0.448 59 G N 2.197 110.992 108.800 -0.008 0.000 2.690 59 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 59 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 59 G C -0.882 174.022 174.900 0.006 0.000 1.277 59 G CA -0.922 44.176 45.100 -0.003 0.000 0.799 59 G HN 0.563 nan 8.290 nan 0.000 0.613 60 K N 0.291 120.697 120.400 0.010 0.000 2.453 60 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 60 K C 0.540 177.159 176.600 0.032 0.000 1.045 60 K CA 0.948 57.247 56.287 0.020 0.000 1.059 60 K CB -0.073 32.439 32.500 0.021 0.000 0.901 60 K HN 1.703 nan 8.250 nan 0.000 0.475 61 A N 4.400 127.246 122.820 0.043 0.000 2.604 61 A HA 0.281 4.601 4.320 -0.000 0.000 0.295 61 A C -2.151 175.494 177.584 0.103 0.000 1.067 61 A CA -0.757 51.323 52.037 0.072 0.000 0.683 61 A CB 0.693 19.724 19.000 0.052 0.000 1.281 61 A HN 0.716 nan 8.150 nan 0.000 0.407 62 Y N 1.494 121.794 120.300 0.000 0.000 2.326 62 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 62 Y C -0.543 175.356 175.900 -0.002 0.000 1.023 62 Y CA -0.315 57.786 58.100 0.001 0.000 1.143 62 Y CB 0.732 39.193 38.460 0.002 0.000 1.183 62 Y HN 0.537 nan 8.280 nan 0.000 0.485 63 I N 6.375 126.873 120.570 -0.121 0.000 2.465 63 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 63 I C -0.907 175.146 176.117 -0.107 0.000 1.014 63 I CA -0.786 60.484 61.300 -0.050 0.000 1.093 63 I CB 2.040 40.006 38.000 -0.056 0.000 1.267 63 I HN 0.547 nan 8.210 nan 0.000 0.431 64 Q N 4.466 124.258 119.800 -0.014 0.000 2.331 64 Q HA 0.503 4.843 4.340 -0.000 0.000 0.267 64 Q C -0.802 175.108 176.000 -0.151 0.000 1.006 64 Q CA -0.426 55.352 55.803 -0.042 0.000 0.818 64 Q CB 2.318 31.093 28.738 0.063 0.000 1.276 64 Q HN 0.752 nan 8.270 nan 0.000 0.450 65 T N 0.623 115.073 114.554 -0.173 0.000 2.907 65 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 65 T C 0.767 175.298 174.700 -0.282 0.000 1.066 65 T CA -0.580 61.358 62.100 -0.269 0.000 1.012 65 T CB 1.607 70.354 68.868 -0.202 0.000 1.184 65 T HN 0.779 nan 8.240 nan 0.000 0.522 66 R N -0.088 120.187 120.500 -0.375 0.000 2.185 66 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 66 R C 1.481 177.704 176.300 -0.129 0.000 1.159 66 R CA 1.809 57.744 56.100 -0.275 0.000 0.988 66 R CB -0.387 29.747 30.300 -0.278 0.000 0.871 66 R HN 0.664 nan 8.270 nan 0.000 0.458 67 H N -1.725 117.314 119.070 -0.052 0.000 3.342 67 H HA 0.194 4.750 4.556 -0.000 0.000 0.313 67 H C 1.182 176.486 175.328 -0.039 0.000 1.025 67 H CA 1.097 57.125 56.048 -0.034 0.000 1.245 67 H CB -0.863 28.884 29.762 -0.025 0.000 1.720 67 H HN 0.325 nan 8.280 nan 0.000 0.952 68 G N -0.323 108.544 108.800 0.112 0.000 3.234 68 G HA2 0.437 4.397 3.960 -0.000 0.000 0.159 68 G HA3 0.437 4.397 3.960 -0.000 0.000 0.159 68 G C -0.553 174.334 174.900 -0.021 0.000 1.175 68 G CA 0.232 45.349 45.100 0.028 0.000 0.900 68 G HN 0.415 nan 8.290 nan 0.000 0.621 69 V N 0.000 119.882 119.914 -0.053 0.000 2.409 69 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 69 V CA 0.000 62.214 62.300 -0.143 0.000 1.235 69 V CB 0.000 31.714 31.823 -0.181 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556