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 2gsv_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELFSVPYFI ENLKQHIEXN QSEDKIHAXN SYYRSVVSTL VQDQLTKNAV DATA SEQUENCE VLKRIQHLDE AYNKVKRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 E N 2.806 122.970 120.200 -0.060 0.000 2.376 3 E HA 0.229 4.577 4.350 -0.004 0.000 0.266 3 E C -0.744 175.693 176.600 -0.272 0.000 1.009 3 E CA -0.110 56.217 56.400 -0.122 0.000 0.902 3 E CB 0.309 29.954 29.700 -0.091 0.000 0.972 3 E HN 0.280 nan 8.360 nan 0.000 0.439 4 L N 5.941 126.915 121.223 -0.414 0.000 2.601 4 L HA -0.096 4.242 4.340 -0.004 0.000 0.277 4 L C -0.021 176.272 176.870 -0.961 0.000 1.219 4 L CA 0.272 54.535 54.840 -0.962 0.000 0.915 4 L CB -0.315 41.223 42.059 -0.868 0.000 1.160 4 L HN 0.823 nan 8.230 nan 0.000 0.494 5 F N 0.442 119.517 119.950 -1.458 0.000 3.057 5 F HA -0.268 4.257 4.527 -0.003 0.000 0.287 5 F C 1.011 176.673 175.800 -0.229 0.000 0.834 5 F CA 0.742 58.199 58.000 -0.906 0.000 1.147 5 F CB -2.524 36.302 39.000 -0.291 0.000 1.245 5 F HN 0.587 nan 8.300 nan 0.000 0.509 6 S N -1.883 113.706 115.700 -0.184 0.000 2.730 6 S HA 0.715 5.183 4.470 -0.004 0.000 0.284 6 S C 1.102 175.732 174.600 0.049 0.000 1.153 6 S CA -0.447 57.676 58.200 -0.128 0.000 0.995 6 S CB 1.824 64.921 63.200 -0.172 0.000 1.058 6 S HN -0.051 nan 8.310 nan 0.000 0.552 7 V N 2.439 122.311 119.914 -0.071 0.000 2.233 7 V HA -0.091 4.027 4.120 -0.004 0.000 0.247 7 V C -0.438 175.746 176.094 0.150 0.000 1.050 7 V CA 2.124 64.502 62.300 0.131 0.000 1.010 7 V CB -1.890 29.961 31.823 0.046 0.000 0.637 7 V HN 0.824 nan 8.190 nan 0.000 0.444 8 P HA -0.220 nan 4.420 nan 0.000 0.220 8 P C 1.540 178.877 177.300 0.062 0.000 1.148 8 P CA 1.725 64.858 63.100 0.054 0.000 0.803 8 P CB -0.130 31.581 31.700 0.018 0.000 0.782 9 Y N 0.252 120.488 120.300 -0.106 0.000 2.114 9 Y HA -0.163 4.385 4.550 -0.002 0.000 0.284 9 Y C 2.267 178.066 175.900 -0.167 0.000 1.143 9 Y CA 1.731 59.703 58.100 -0.213 0.000 1.135 9 Y CB -1.061 37.161 38.460 -0.395 0.000 0.980 9 Y HN -0.252 nan 8.280 nan 0.000 0.499 10 F N -0.431 119.682 119.950 0.271 0.000 2.325 10 F HA -0.137 4.388 4.527 -0.004 0.000 0.299 10 F C 2.210 178.054 175.800 0.073 0.000 1.090 10 F CA 0.800 58.921 58.000 0.202 0.000 1.392 10 F CB -0.208 38.980 39.000 0.315 0.000 1.053 10 F HN 0.053 nan 8.300 nan 0.000 0.521 11 I N 0.038 120.737 120.570 0.215 0.000 2.226 11 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 11 I C 2.583 178.709 176.117 0.014 0.000 1.100 11 I CA 1.465 62.830 61.300 0.108 0.000 1.374 11 I CB -0.407 37.640 38.000 0.078 0.000 1.057 11 I HN 0.192 nan 8.210 nan 0.000 0.413 12 E N 1.222 121.400 120.200 -0.037 0.000 2.051 12 E HA -0.255 4.092 4.350 -0.004 0.000 0.192 12 E C 1.885 178.399 176.600 -0.143 0.000 0.991 12 E CA 1.463 57.804 56.400 -0.098 0.000 0.799 12 E CB 0.021 29.637 29.700 -0.141 0.000 0.748 12 E HN 0.447 nan 8.360 nan 0.000 0.449 13 N N 0.710 119.289 118.700 -0.203 0.000 2.120 13 N HA -0.142 4.596 4.740 -0.004 0.000 0.188 13 N C 2.107 177.390 175.510 -0.379 0.000 1.024 13 N CA 0.790 53.675 53.050 -0.274 0.000 0.852 13 N CB -0.339 38.007 38.487 -0.235 0.000 1.003 13 N HN 0.237 nan 8.380 nan 0.000 0.424 14 L N 1.182 122.238 121.223 -0.278 0.000 2.046 14 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 14 L C 2.267 179.069 176.870 -0.113 0.000 1.077 14 L CA 1.231 55.930 54.840 -0.235 0.000 0.747 14 L CB -0.195 41.857 42.059 -0.011 0.000 0.896 14 L HN 0.134 nan 8.230 nan 0.000 0.432 15 K N -0.505 119.846 120.400 -0.082 0.000 2.057 15 K HA -0.203 4.115 4.320 -0.004 0.000 0.206 15 K C 2.149 178.713 176.600 -0.059 0.000 1.050 15 K CA 1.363 57.615 56.287 -0.057 0.000 0.935 15 K CB -0.081 32.389 32.500 -0.049 0.000 0.715 15 K HN 0.359 nan 8.250 nan 0.000 0.439 16 Q N -0.514 119.240 119.800 -0.078 0.000 2.119 16 Q HA -0.158 4.180 4.340 -0.004 0.000 0.201 16 Q C 2.127 178.099 176.000 -0.047 0.000 0.972 16 Q CA 1.079 56.843 55.803 -0.064 0.000 0.847 16 Q CB -0.089 28.605 28.738 -0.073 0.000 0.903 16 Q HN 0.420 nan 8.270 nan 0.000 0.433 17 H N 0.581 119.551 119.070 -0.166 0.000 2.387 17 H HA -0.090 4.464 4.556 -0.003 0.000 0.299 17 H C 1.902 177.195 175.328 -0.059 0.000 1.090 17 H CA 1.299 57.272 56.048 -0.125 0.000 1.332 17 H CB 0.140 29.757 29.762 -0.242 0.000 1.386 17 H HN 0.242 nan 8.280 nan 0.000 0.516 18 I N 0.713 121.278 120.570 -0.007 0.000 2.252 18 I HA -0.167 4.001 4.170 -0.004 0.000 0.245 18 I C 1.390 177.469 176.117 -0.064 0.000 1.102 18 I CA 0.636 61.920 61.300 -0.026 0.000 1.385 18 I CB -0.138 37.856 38.000 -0.009 0.000 1.064 18 I HN 0.194 nan 8.210 nan 0.000 0.414 22 Q N -0.527 119.247 119.800 -0.044 0.000 2.515 22 Q HA 0.157 4.495 4.340 -0.004 0.000 0.212 22 Q C 0.058 176.051 176.000 -0.011 0.000 0.970 22 Q CA 0.743 56.531 55.803 -0.025 0.000 0.941 22 Q CB 0.189 28.913 28.738 -0.023 0.000 0.998 22 Q HN 0.308 nan 8.270 nan 0.000 0.518 23 S N 0.695 116.389 115.700 -0.009 0.000 2.562 23 S HA 0.189 4.657 4.470 -0.004 0.000 0.246 23 S C -0.218 174.393 174.600 0.018 0.000 1.056 23 S CA -0.286 57.917 58.200 0.004 0.000 1.042 23 S CB 0.403 63.603 63.200 0.001 0.000 0.822 23 S HN 0.211 nan 8.310 nan 0.000 0.465 24 E N 1.204 121.420 120.200 0.026 0.000 2.390 24 E HA 0.319 4.667 4.350 -0.004 0.000 0.277 24 E C -1.856 174.787 176.600 0.072 0.000 0.939 24 E CA -0.643 55.794 56.400 0.062 0.000 0.769 24 E CB 0.941 30.682 29.700 0.068 0.000 1.251 24 E HN -0.107 nan 8.360 nan 0.000 0.450 25 D N 2.625 123.099 120.400 0.123 0.000 2.389 25 D HA 0.092 4.730 4.640 -0.004 0.000 0.247 25 D C 0.741 177.067 176.300 0.042 0.000 1.128 25 D CA 0.049 54.090 54.000 0.068 0.000 0.884 25 D CB 1.092 41.925 40.800 0.054 0.000 1.194 25 D HN 0.440 nan 8.370 nan 0.000 0.441 26 K N 1.437 121.835 120.400 -0.003 0.000 2.044 26 K HA -0.171 4.147 4.320 -0.004 0.000 0.210 26 K C 1.824 178.419 176.600 -0.010 0.000 1.049 26 K CA 0.715 56.998 56.287 -0.007 0.000 0.927 26 K CB -0.015 32.464 32.500 -0.035 0.000 0.713 26 K HN 0.427 nan 8.250 nan 0.000 0.443 27 I N 1.407 121.930 120.570 -0.080 0.000 2.286 27 I HA -0.256 3.912 4.170 -0.004 0.000 0.248 27 I C 2.053 178.176 176.117 0.011 0.000 1.115 27 I CA 1.832 63.077 61.300 -0.091 0.000 1.392 27 I CB -0.644 37.250 38.000 -0.176 0.000 1.065 27 I HN 0.282 nan 8.210 nan 0.000 0.418 28 H N 0.996 120.111 119.070 0.075 0.000 2.423 28 H HA 0.132 4.686 4.556 -0.004 0.000 0.297 28 H C 1.353 176.764 175.328 0.138 0.000 1.075 28 H CA 0.747 56.850 56.048 0.092 0.000 1.342 28 H CB -0.517 29.285 29.762 0.067 0.000 1.395 28 H HN 0.336 nan 8.280 nan 0.000 0.530 32 S N 0.533 116.366 115.700 0.222 0.000 2.355 32 S HA -0.070 4.397 4.470 -0.004 0.000 0.222 32 S C 1.679 176.352 174.600 0.123 0.000 1.031 32 S CA 1.049 59.353 58.200 0.173 0.000 0.993 32 S CB -0.204 63.130 63.200 0.224 0.000 0.859 32 S HN 0.456 nan 8.310 nan 0.000 0.453 33 Y N 0.651 120.931 120.300 -0.034 0.000 2.181 33 Y HA -0.241 4.307 4.550 -0.002 0.000 0.288 33 Y C 2.176 178.075 175.900 -0.003 0.000 1.146 33 Y CA 1.679 59.659 58.100 -0.200 0.000 1.164 33 Y CB -0.442 37.739 38.460 -0.464 0.000 0.982 33 Y HN 0.340 nan 8.280 nan 0.000 0.515 34 Y N 0.419 120.708 120.300 -0.019 0.000 2.145 34 Y HA -0.260 4.287 4.550 -0.004 0.000 0.286 34 Y C 2.819 178.617 175.900 -0.170 0.000 1.145 34 Y CA 1.767 59.808 58.100 -0.098 0.000 1.148 34 Y CB -0.259 38.187 38.460 -0.024 0.000 0.981 34 Y HN -0.055 nan 8.280 nan 0.000 0.507 35 R N 0.329 120.934 120.500 0.175 0.000 2.073 35 R HA -0.139 4.199 4.340 -0.004 0.000 0.234 35 R C 2.254 178.524 176.300 -0.050 0.000 1.134 35 R CA 1.855 58.001 56.100 0.077 0.000 0.952 35 R CB -0.861 29.475 30.300 0.060 0.000 0.850 35 R HN 0.346 nan 8.270 nan 0.000 0.433 36 S N 0.098 115.741 115.700 -0.095 0.000 2.382 36 S HA -0.091 4.376 4.470 -0.004 0.000 0.228 36 S C 2.035 176.512 174.600 -0.204 0.000 1.027 36 S CA 1.286 59.407 58.200 -0.132 0.000 0.991 36 S CB -0.151 62.973 63.200 -0.126 0.000 0.823 36 S HN 0.114 nan 8.310 nan 0.000 0.469 37 V N 1.202 120.908 119.914 -0.347 0.000 2.323 37 V HA -0.098 4.020 4.120 -0.004 0.000 0.244 37 V C 2.310 178.238 176.094 -0.276 0.000 1.041 37 V CA 1.230 63.324 62.300 -0.344 0.000 1.025 37 V CB -0.648 30.863 31.823 -0.520 0.000 0.656 37 V HN 0.324 nan 8.190 nan 0.000 0.451 38 V N -0.299 119.426 119.914 -0.316 0.000 2.295 38 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 38 V C 2.707 178.707 176.094 -0.156 0.000 1.049 38 V CA 2.421 64.566 62.300 -0.258 0.000 1.024 38 V CB -0.674 31.010 31.823 -0.231 0.000 0.648 38 V HN 0.625 nan 8.190 nan 0.000 0.447 39 S N -0.633 114.996 115.700 -0.119 0.000 2.370 39 S HA -0.250 4.218 4.470 -0.004 0.000 0.226 39 S C 2.071 176.624 174.600 -0.080 0.000 1.033 39 S CA 2.505 60.656 58.200 -0.080 0.000 1.011 39 S CB -0.390 62.774 63.200 -0.059 0.000 0.852 39 S HN 0.708 nan 8.310 nan 0.000 0.457 40 T N 2.556 117.056 114.554 -0.090 0.000 2.737 40 T HA 0.074 4.422 4.350 -0.004 0.000 0.265 40 T C 1.765 176.409 174.700 -0.092 0.000 1.038 40 T CA 1.357 63.413 62.100 -0.074 0.000 1.144 40 T CB -0.364 68.468 68.868 -0.060 0.000 0.866 40 T HN 0.313 nan 8.240 nan 0.000 0.434 41 L N 0.543 121.692 121.223 -0.124 0.000 2.046 41 L HA -0.040 4.298 4.340 -0.004 0.000 0.208 41 L C 2.598 179.396 176.870 -0.121 0.000 1.077 41 L CA 0.875 55.627 54.840 -0.146 0.000 0.747 41 L CB -0.509 41.443 42.059 -0.178 0.000 0.896 41 L HN 0.128 nan 8.230 nan 0.000 0.432 42 V N -0.578 119.273 119.914 -0.106 0.000 2.970 42 V HA -0.192 3.926 4.120 -0.004 0.000 0.260 42 V C 2.011 178.065 176.094 -0.066 0.000 1.100 42 V CA 1.359 63.609 62.300 -0.084 0.000 1.122 42 V CB -0.117 31.660 31.823 -0.076 0.000 0.721 42 V HN 0.510 nan 8.190 nan 0.000 0.483 43 Q N -0.865 118.897 119.800 -0.064 0.000 2.360 43 Q HA 0.039 4.377 4.340 -0.004 0.000 0.202 43 Q C 0.281 176.252 176.000 -0.048 0.000 0.915 43 Q CA -0.102 55.672 55.803 -0.049 0.000 0.943 43 Q CB 0.231 28.944 28.738 -0.041 0.000 1.064 43 Q HN 0.467 nan 8.270 nan 0.000 0.511 44 D N 0.699 121.061 120.400 -0.062 0.000 2.338 44 D HA 0.004 4.642 4.640 -0.004 0.000 0.255 44 D C -0.051 176.218 176.300 -0.052 0.000 1.237 44 D CA 0.211 54.174 54.000 -0.061 0.000 0.883 44 D CB 1.068 41.815 40.800 -0.087 0.000 1.087 44 D HN -0.076 nan 8.370 nan 0.000 0.485 45 Q N 2.609 122.385 119.800 -0.039 0.000 2.220 45 Q HA 0.298 4.635 4.340 -0.004 0.000 0.205 45 Q C 0.891 176.874 176.000 -0.029 0.000 0.865 45 Q CA 0.136 55.920 55.803 -0.033 0.000 0.960 45 Q CB 0.556 29.279 28.738 -0.025 0.000 1.097 45 Q HN 0.564 nan 8.270 nan 0.000 0.493 46 L N -1.801 119.402 121.223 -0.033 0.000 2.577 46 L HA 0.235 4.573 4.340 -0.004 0.000 0.225 46 L C 0.472 177.324 176.870 -0.031 0.000 1.053 46 L CA 0.237 55.061 54.840 -0.027 0.000 0.866 46 L CB 0.511 42.557 42.059 -0.021 0.000 1.132 46 L HN -0.054 nan 8.230 nan 0.000 0.486 47 T N 1.461 115.988 114.554 -0.046 0.000 2.904 47 T HA 0.174 4.522 4.350 -0.004 0.000 0.290 47 T C 0.162 174.833 174.700 -0.048 0.000 1.018 47 T CA -0.567 61.502 62.100 -0.052 0.000 1.075 47 T CB 0.918 69.736 68.868 -0.083 0.000 0.986 47 T HN -0.048 nan 8.240 nan 0.000 0.523 48 K N 3.096 123.471 120.400 -0.041 0.000 2.382 48 K HA 0.099 4.417 4.320 -0.004 0.000 0.275 48 K C 1.156 177.728 176.600 -0.047 0.000 1.009 48 K CA -0.314 55.950 56.287 -0.037 0.000 0.970 48 K CB 0.435 32.918 32.500 -0.028 0.000 0.934 48 K HN 0.456 nan 8.250 nan 0.000 0.479 49 N N 1.987 120.661 118.700 -0.043 0.000 2.094 49 N HA -0.223 4.515 4.740 -0.004 0.000 0.191 49 N C 1.617 177.094 175.510 -0.054 0.000 1.023 49 N CA 1.805 54.825 53.050 -0.049 0.000 0.857 49 N CB -0.391 38.072 38.487 -0.040 0.000 1.013 49 N HN 0.698 nan 8.380 nan 0.000 0.426 50 A N 0.702 123.495 122.820 -0.045 0.000 1.933 50 A HA -0.079 4.238 4.320 -0.004 0.000 0.218 50 A C 2.549 180.097 177.584 -0.060 0.000 1.175 50 A CA 1.360 53.369 52.037 -0.046 0.000 0.628 50 A CB -0.637 18.345 19.000 -0.031 0.000 0.814 50 A HN 0.134 nan 8.150 nan 0.000 0.444 51 V N -0.635 119.244 119.914 -0.058 0.000 2.323 51 V HA -0.186 3.932 4.120 -0.004 0.000 0.244 51 V C 2.554 178.587 176.094 -0.103 0.000 1.041 51 V CA 1.784 64.044 62.300 -0.067 0.000 1.025 51 V CB -0.750 31.044 31.823 -0.049 0.000 0.656 51 V HN 0.354 nan 8.190 nan 0.000 0.451 52 V N 0.087 119.936 119.914 -0.107 0.000 2.332 52 V HA -0.245 3.873 4.120 -0.004 0.000 0.248 52 V C 2.398 178.412 176.094 -0.134 0.000 1.055 52 V CA 1.887 64.108 62.300 -0.130 0.000 1.038 52 V CB -0.580 31.175 31.823 -0.114 0.000 0.651 52 V HN 0.458 nan 8.190 nan 0.000 0.450 53 L N 0.313 121.468 121.223 -0.114 0.000 2.093 53 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 53 L C 2.409 179.189 176.870 -0.150 0.000 1.085 53 L CA 2.236 57.008 54.840 -0.113 0.000 0.755 53 L CB -0.832 41.177 42.059 -0.083 0.000 0.904 53 L HN 0.338 nan 8.230 nan 0.000 0.435 54 K N 0.200 120.492 120.400 -0.179 0.000 2.148 54 K HA -0.143 4.175 4.320 -0.004 0.000 0.204 54 K C 2.158 178.449 176.600 -0.515 0.000 1.050 54 K CA 1.255 57.357 56.287 -0.309 0.000 0.942 54 K CB -0.057 32.285 32.500 -0.263 0.000 0.724 54 K HN 0.256 nan 8.250 nan 0.000 0.446 55 R N -0.175 120.153 120.500 -0.286 0.000 2.092 55 R HA 0.014 4.352 4.340 -0.004 0.000 0.231 55 R C 2.255 178.496 176.300 -0.098 0.000 1.119 55 R CA 1.560 57.602 56.100 -0.096 0.000 0.970 55 R CB -0.326 29.956 30.300 -0.029 0.000 0.864 55 R HN 0.226 nan 8.270 nan 0.000 0.440 56 I N 0.898 121.355 120.570 -0.188 0.000 2.315 56 I HA -0.270 3.898 4.170 -0.004 0.000 0.248 56 I C 2.298 178.310 176.117 -0.175 0.000 1.117 56 I CA 1.336 62.490 61.300 -0.243 0.000 1.404 56 I CB -0.256 37.622 38.000 -0.204 0.000 1.071 56 I HN 0.230 nan 8.210 nan 0.000 0.419 57 Q N -0.152 119.571 119.800 -0.128 0.000 2.124 57 Q HA -0.219 4.119 4.340 -0.004 0.000 0.202 57 Q C 2.071 178.123 176.000 0.088 0.000 0.977 57 Q CA 1.522 57.301 55.803 -0.040 0.000 0.850 57 Q CB -0.200 28.503 28.738 -0.060 0.000 0.901 57 Q HN 0.672 nan 8.270 nan 0.000 0.429 58 H N -0.142 118.970 119.070 0.071 0.000 2.326 58 H HA -0.131 4.423 4.556 -0.003 0.000 0.301 58 H C 2.181 177.608 175.328 0.165 0.000 1.081 58 H CA 0.974 57.131 56.048 0.183 0.000 1.334 58 H CB 0.102 30.067 29.762 0.339 0.000 1.385 58 H HN 0.136 nan 8.280 nan 0.000 0.504 59 L N 1.150 122.374 121.223 0.003 0.000 2.083 59 L HA -0.169 4.169 4.340 -0.004 0.000 0.209 59 L C 1.766 178.621 176.870 -0.025 0.000 1.083 59 L CA 1.895 56.510 54.840 -0.375 0.000 0.752 59 L CB -0.381 41.061 42.059 -1.029 0.000 0.899 59 L HN 0.128 nan 8.230 nan 0.000 0.433 60 D N -0.657 119.751 120.400 0.013 0.000 2.117 60 D HA -0.257 4.381 4.640 -0.004 0.000 0.197 60 D C 2.153 178.596 176.300 0.239 0.000 0.987 60 D CA 1.435 55.549 54.000 0.190 0.000 0.829 60 D CB -0.015 40.859 40.800 0.123 0.000 0.961 60 D HN 0.601 nan 8.370 nan 0.000 0.460 61 E N -0.640 119.680 120.200 0.199 0.000 2.106 61 E HA -0.137 4.210 4.350 -0.004 0.000 0.192 61 E C 1.956 178.682 176.600 0.211 0.000 0.984 61 E CA 0.832 57.347 56.400 0.192 0.000 0.806 61 E CB -0.108 29.698 29.700 0.178 0.000 0.750 61 E HN 0.296 nan 8.360 nan 0.000 0.458 62 A N 0.398 123.366 122.820 0.246 0.000 1.902 62 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 62 A C 2.026 179.758 177.584 0.246 0.000 1.181 62 A CA 1.449 53.633 52.037 0.246 0.000 0.623 62 A CB -0.934 18.268 19.000 0.336 0.000 0.818 62 A HN 0.588 nan 8.150 nan 0.000 0.443 63 Y N 1.283 121.687 120.300 0.173 0.000 2.181 63 Y HA -0.240 4.308 4.550 -0.003 0.000 0.288 63 Y C 2.261 178.223 175.900 0.104 0.000 1.146 63 Y CA 2.100 60.301 58.100 0.168 0.000 1.164 63 Y CB -0.151 38.463 38.460 0.256 0.000 0.982 63 Y HN 0.328 nan 8.280 nan 0.000 0.515 64 N N 0.574 119.484 118.700 0.351 0.000 2.120 64 N HA -0.158 4.580 4.740 -0.004 0.000 0.188 64 N C 1.629 177.184 175.510 0.076 0.000 1.024 64 N CA 1.638 54.813 53.050 0.208 0.000 0.852 64 N CB -0.289 38.311 38.487 0.187 0.000 1.003 64 N HN 0.452 nan 8.380 nan 0.000 0.424 65 K N 0.494 120.943 120.400 0.081 0.000 2.001 65 K HA -0.004 4.314 4.320 -0.004 0.000 0.208 65 K C 2.057 178.658 176.600 0.001 0.000 1.048 65 K CA 0.808 57.121 56.287 0.044 0.000 0.932 65 K CB -0.210 32.327 32.500 0.062 0.000 0.715 65 K HN -0.070 nan 8.250 nan 0.000 0.437 66 V N 2.069 121.974 119.914 -0.015 0.000 2.332 66 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 66 V C 2.350 178.375 176.094 -0.116 0.000 1.055 66 V CA 1.683 63.947 62.300 -0.060 0.000 1.038 66 V CB -0.414 31.370 31.823 -0.065 0.000 0.651 66 V HN 0.340 nan 8.190 nan 0.000 0.450 67 K N -0.012 120.274 120.400 -0.190 0.000 2.063 67 K HA -0.198 4.120 4.320 -0.004 0.000 0.208 67 K C 2.408 178.950 176.600 -0.097 0.000 1.048 67 K CA 1.462 57.626 56.287 -0.204 0.000 0.928 67 K CB -0.104 32.237 32.500 -0.265 0.000 0.713 67 K HN 0.391 nan 8.250 nan 0.000 0.442 68 R N 0.163 120.630 120.500 -0.054 0.000 2.081 68 R HA -0.050 4.288 4.340 -0.004 0.000 0.235 68 R C 1.486 177.768 176.300 -0.030 0.000 1.131 68 R CA 0.995 57.079 56.100 -0.028 0.000 0.960 68 R CB -0.430 29.866 30.300 -0.007 0.000 0.856 68 R HN 0.194 nan 8.270 nan 0.000 0.436 69 G N 0.000 108.780 108.800 -0.033 0.000 0.000 69 G HA2 0.000 3.958 3.960 -0.004 0.000 0.000 69 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 69 G CA 0.000 45.083 45.100 -0.029 0.000 0.000 69 G HN 0.000 nan 8.290 nan 0.000 0.000