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 2xmv_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGY EVE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 I N -0.119 120.449 120.570 -0.004 0.000 2.740 3 I HA 0.819 4.989 4.170 0.000 0.000 0.303 3 I C -0.722 175.392 176.117 -0.005 0.000 1.044 3 I CA -1.091 60.207 61.300 -0.003 0.000 1.064 3 I CB 2.310 40.309 38.000 -0.002 0.000 1.249 3 I HN 0.911 nan 8.210 nan 0.000 0.433 4 Q N 4.598 124.396 119.800 -0.004 0.000 2.331 4 Q HA 0.678 5.018 4.340 0.000 0.000 0.267 4 Q C -1.974 174.024 176.000 -0.004 0.000 1.006 4 Q CA -0.734 55.066 55.803 -0.005 0.000 0.818 4 Q CB 2.064 30.799 28.738 -0.005 0.000 1.276 4 Q HN 0.781 nan 8.270 nan 0.000 0.450 5 L N 2.155 123.375 121.223 -0.005 0.000 2.354 5 L HA 0.583 4.923 4.340 0.000 0.000 0.269 5 L C -0.424 176.445 176.870 -0.002 0.000 1.005 5 L CA -0.938 53.901 54.840 -0.002 0.000 0.819 5 L CB 2.455 44.514 42.059 -0.001 0.000 1.311 5 L HN 0.585 nan 8.230 nan 0.000 0.423 6 T N 1.712 116.267 114.554 0.003 0.000 2.767 6 T HA 0.451 4.802 4.350 0.000 0.000 0.288 6 T C -0.210 174.498 174.700 0.013 0.000 0.963 6 T CA -0.344 61.759 62.100 0.005 0.000 1.019 6 T CB 1.353 70.225 68.868 0.007 0.000 0.923 6 T HN 0.247 nan 8.240 nan 0.000 0.468 7 V N 6.850 126.771 119.914 0.012 0.000 2.320 7 V HA 0.236 4.356 4.120 0.000 0.000 0.268 7 V C -1.910 174.209 176.094 0.042 0.000 1.021 7 V CA -1.593 60.726 62.300 0.031 0.000 0.813 7 V CB 1.236 33.065 31.823 0.011 0.000 1.054 7 V HN 0.606 nan 8.190 nan 0.000 0.444 8 P HA -0.091 nan 4.420 nan 0.000 0.222 8 P C 1.482 178.820 177.300 0.063 0.000 1.147 8 P CA 1.259 64.385 63.100 0.043 0.000 0.790 8 P CB 0.108 31.828 31.700 0.034 0.000 0.780 9 T N -3.981 110.639 114.554 0.109 0.000 3.188 9 T HA 0.180 4.530 4.350 0.000 0.000 0.250 9 T C 0.665 175.503 174.700 0.230 0.000 1.077 9 T CA -0.175 62.015 62.100 0.151 0.000 0.967 9 T CB -1.014 67.935 68.868 0.135 0.000 1.006 9 T HN -0.015 nan 8.240 nan 0.000 0.552 10 I N 2.161 122.807 120.570 0.126 0.000 2.372 10 I HA 0.261 4.431 4.170 0.000 0.000 0.298 10 I C 1.522 177.665 176.117 0.044 0.000 1.137 10 I CA -0.488 60.830 61.300 0.030 0.000 1.314 10 I CB 0.425 38.369 38.000 -0.092 0.000 1.444 10 I HN 0.293 nan 8.210 nan 0.000 0.541 11 A N 6.061 128.926 122.820 0.076 0.000 2.044 11 A HA 0.115 4.436 4.320 0.000 0.000 0.213 11 A C 0.862 178.463 177.584 0.028 0.000 1.169 11 A CA 0.650 52.717 52.037 0.050 0.000 0.724 11 A CB -0.040 18.997 19.000 0.060 0.000 0.840 11 A HN 0.822 nan 8.150 nan 0.000 0.463 12 C N -4.082 115.232 119.300 0.023 0.000 3.314 12 C HA 0.698 5.159 4.460 0.000 0.000 0.344 12 C C 1.108 176.097 174.990 -0.002 0.000 1.461 12 C CA 0.147 59.172 59.018 0.011 0.000 1.249 12 C CB 0.891 28.643 27.740 0.019 0.000 1.632 12 C HN 0.302 nan 8.230 nan 0.000 0.452 13 E N 1.297 121.495 120.200 -0.003 0.000 2.118 13 E HA -0.074 4.276 4.350 0.000 0.000 0.195 13 E C 2.015 178.609 176.600 -0.010 0.000 0.992 13 E CA 2.679 59.072 56.400 -0.011 0.000 0.804 13 E CB -0.491 29.205 29.700 -0.006 0.000 0.741 13 E HN 0.916 nan 8.360 nan 0.000 0.458 14 A N -0.299 122.525 122.820 0.006 0.000 1.933 14 A HA -0.178 4.142 4.320 0.000 0.000 0.218 14 A C 2.580 180.178 177.584 0.024 0.000 1.175 14 A CA 1.438 53.486 52.037 0.018 0.000 0.628 14 A CB -0.941 18.078 19.000 0.032 0.000 0.814 14 A HN 0.497 nan 8.150 nan 0.000 0.444 15 C N -1.084 118.233 119.300 0.027 0.000 2.446 15 C HA 0.100 4.560 4.460 0.000 0.000 0.277 15 C C 3.307 178.185 174.990 -0.187 0.000 1.275 15 C CA 0.673 59.684 59.018 -0.012 0.000 1.727 15 C CB -1.295 26.471 27.740 0.043 0.000 2.010 15 C HN 0.707 nan 8.230 nan 0.000 0.486 16 A N 0.561 123.308 122.820 -0.122 0.000 1.902 16 A HA -0.208 4.113 4.320 0.000 0.000 0.217 16 A C 2.023 179.544 177.584 -0.105 0.000 1.181 16 A CA 2.138 54.097 52.037 -0.130 0.000 0.623 16 A CB -0.567 18.386 19.000 -0.078 0.000 0.818 16 A HN 0.555 nan 8.150 nan 0.000 0.443 17 E N 0.330 120.492 120.200 -0.063 0.000 2.110 17 E HA -0.062 4.288 4.350 0.000 0.000 0.193 17 E C 1.986 178.563 176.600 -0.037 0.000 0.988 17 E CA 1.507 57.883 56.400 -0.039 0.000 0.804 17 E CB -0.465 29.225 29.700 -0.015 0.000 0.745 17 E HN 0.474 nan 8.360 nan 0.000 0.458 18 A N -0.125 122.672 122.820 -0.038 0.000 1.898 18 A HA -0.116 4.204 4.320 0.000 0.000 0.216 18 A C 2.491 180.048 177.584 -0.044 0.000 1.181 18 A CA 1.570 53.610 52.037 0.005 0.000 0.620 18 A CB -0.689 18.383 19.000 0.120 0.000 0.819 18 A HN 0.194 nan 8.150 nan 0.000 0.442 19 V N -0.252 119.549 119.914 -0.189 0.000 2.358 19 V HA -0.205 3.916 4.120 0.000 0.000 0.246 19 V C 2.737 178.778 176.094 -0.088 0.000 1.047 19 V CA 2.394 64.582 62.300 -0.186 0.000 1.035 19 V CB -1.181 30.445 31.823 -0.327 0.000 0.658 19 V HN 0.609 nan 8.190 nan 0.000 0.452 20 T N 0.186 114.693 114.554 -0.078 0.000 2.684 20 T HA -0.222 4.128 4.350 0.000 0.000 0.267 20 T C 2.296 176.981 174.700 -0.025 0.000 1.036 20 T CA 2.354 64.426 62.100 -0.046 0.000 1.148 20 T CB -0.420 68.424 68.868 -0.041 0.000 0.863 20 T HN 0.654 nan 8.240 nan 0.000 0.436 21 K N 1.194 121.584 120.400 -0.018 0.000 2.097 21 K HA 0.292 4.612 4.320 0.000 0.000 0.205 21 K C 2.499 179.102 176.600 0.004 0.000 1.050 21 K CA 1.503 57.788 56.287 -0.003 0.000 0.938 21 K CB -1.255 31.248 32.500 0.005 0.000 0.718 21 K HN 0.472 nan 8.250 nan 0.000 0.442 22 A N 0.589 123.414 122.820 0.008 0.000 1.902 22 A HA 0.034 4.354 4.320 0.000 0.000 0.217 22 A C 2.583 180.173 177.584 0.010 0.000 1.181 22 A CA 1.740 53.789 52.037 0.020 0.000 0.623 22 A CB -0.419 18.604 19.000 0.038 0.000 0.818 22 A HN 0.293 nan 8.150 nan 0.000 0.443 23 V N -0.163 119.750 119.914 -0.001 0.000 2.307 23 V HA -0.279 3.841 4.120 0.000 0.000 0.245 23 V C 2.566 178.659 176.094 -0.002 0.000 1.045 23 V CA 2.170 64.469 62.300 -0.003 0.000 1.024 23 V CB -0.872 30.945 31.823 -0.011 0.000 0.651 23 V HN 0.633 nan 8.190 nan 0.000 0.449 24 Q N -0.147 119.651 119.800 -0.004 0.000 2.230 24 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 24 Q C 2.024 178.024 176.000 0.001 0.000 0.963 24 Q CA 1.014 56.816 55.803 -0.003 0.000 0.866 24 Q CB -0.201 28.534 28.738 -0.005 0.000 0.931 24 Q HN 0.605 nan 8.270 nan 0.000 0.452 25 N N 0.632 119.334 118.700 0.003 0.000 2.364 25 N HA -0.136 4.604 4.740 0.000 0.000 0.183 25 N C 1.226 176.739 175.510 0.005 0.000 1.022 25 N CA 0.953 54.006 53.050 0.005 0.000 0.883 25 N CB 0.094 38.586 38.487 0.009 0.000 0.965 25 N HN 0.306 nan 8.380 nan 0.000 0.438 26 E N -0.339 119.864 120.200 0.005 0.000 2.216 26 E HA 0.004 4.354 4.350 0.000 0.000 0.192 26 E C -0.280 176.322 176.600 0.003 0.000 0.973 26 E CA 0.506 56.909 56.400 0.005 0.000 0.851 26 E CB 0.316 30.019 29.700 0.005 0.000 0.804 26 E HN 0.195 nan 8.360 nan 0.000 0.477 27 D N -0.668 119.733 120.400 0.001 0.000 2.375 27 D HA 0.293 4.933 4.640 0.000 0.000 0.241 27 D C 0.238 176.537 176.300 -0.001 0.000 1.361 27 D CA -0.168 53.833 54.000 0.000 0.000 0.995 27 D CB 1.145 41.945 40.800 -0.001 0.000 1.312 27 D HN -0.092 nan 8.370 nan 0.000 0.576 28 A N 3.279 126.099 122.820 -0.001 0.000 2.019 28 A HA -0.172 4.149 4.320 0.000 0.000 0.219 28 A C 1.556 179.138 177.584 -0.002 0.000 1.164 28 A CA 1.274 53.310 52.037 -0.001 0.000 0.644 28 A CB -0.181 18.819 19.000 -0.001 0.000 0.805 28 A HN 0.657 nan 8.150 nan 0.000 0.449 29 Q N -0.379 119.420 119.800 -0.002 0.000 2.403 29 Q HA 0.337 4.677 4.340 0.000 0.000 0.203 29 Q C 0.605 176.603 176.000 -0.004 0.000 0.932 29 Q CA 0.089 55.890 55.803 -0.003 0.000 0.945 29 Q CB -0.087 28.650 28.738 -0.002 0.000 1.045 29 Q HN 0.613 nan 8.270 nan 0.000 0.511 30 A N 1.270 124.088 122.820 -0.004 0.000 2.440 30 A HA 0.238 4.558 4.320 0.000 0.000 0.251 30 A C 0.034 177.614 177.584 -0.008 0.000 1.089 30 A CA 0.108 52.141 52.037 -0.006 0.000 0.779 30 A CB 0.437 19.433 19.000 -0.006 0.000 1.022 30 A HN 0.030 nan 8.150 nan 0.000 0.492 31 T N 2.396 116.945 114.554 -0.008 0.000 2.749 31 T HA 0.493 4.843 4.350 0.000 0.000 0.287 31 T C -0.427 174.265 174.700 -0.013 0.000 0.970 31 T CA -0.198 61.896 62.100 -0.010 0.000 0.980 31 T CB 0.747 69.610 68.868 -0.009 0.000 0.924 31 T HN 0.432 nan 8.240 nan 0.000 0.456 32 V N 3.168 123.072 119.914 -0.017 0.000 2.407 32 V HA 0.727 4.847 4.120 0.000 0.000 0.291 32 V C 0.149 176.228 176.094 -0.024 0.000 1.018 32 V CA -0.864 61.422 62.300 -0.022 0.000 0.842 32 V CB 1.037 32.843 31.823 -0.028 0.000 0.996 32 V HN 1.009 nan 8.190 nan 0.000 0.426 33 Q N 3.525 123.311 119.800 -0.023 0.000 2.333 33 Q HA 0.742 5.082 4.340 0.000 0.000 0.265 33 Q C -0.977 175.006 176.000 -0.028 0.000 0.989 33 Q CA -0.550 55.240 55.803 -0.023 0.000 0.842 33 Q CB 2.002 30.730 28.738 -0.017 0.000 1.262 33 Q HN 0.691 nan 8.270 nan 0.000 0.451 34 V N 2.691 122.586 119.914 -0.032 0.000 2.384 34 V HA 0.366 4.486 4.120 0.000 0.000 0.287 34 V C -0.692 175.384 176.094 -0.030 0.000 1.020 34 V CA -0.806 61.470 62.300 -0.039 0.000 0.850 34 V CB 1.858 33.647 31.823 -0.056 0.000 0.987 34 V HN 0.971 nan 8.190 nan 0.000 0.436 35 D N 4.287 124.671 120.400 -0.026 0.000 2.443 35 D HA 0.291 4.931 4.640 0.000 0.000 0.221 35 D C 0.817 177.106 176.300 -0.018 0.000 1.097 35 D CA -0.157 53.832 54.000 -0.019 0.000 0.865 35 D CB 1.420 42.211 40.800 -0.014 0.000 1.034 35 D HN 0.439 nan 8.370 nan 0.000 0.511 36 L N 2.427 123.640 121.223 -0.017 0.000 2.291 36 L HA -0.102 4.238 4.340 0.000 0.000 0.214 36 L C 2.129 178.994 176.870 -0.007 0.000 1.120 36 L CA 0.747 55.578 54.840 -0.014 0.000 0.799 36 L CB -0.063 41.989 42.059 -0.013 0.000 0.925 36 L HN 0.367 nan 8.230 nan 0.000 0.446 37 T N -0.932 113.619 114.554 -0.006 0.000 2.643 37 T HA -0.171 4.179 4.350 0.000 0.000 0.264 37 T C 1.966 176.665 174.700 -0.002 0.000 1.045 37 T CA 1.904 64.002 62.100 -0.003 0.000 1.155 37 T CB -0.159 68.707 68.868 -0.003 0.000 0.863 37 T HN 0.500 nan 8.240 nan 0.000 0.420 38 S N -0.051 115.647 115.700 -0.004 0.000 2.524 38 S HA 0.108 4.578 4.470 0.000 0.000 0.216 38 S C 0.557 175.155 174.600 -0.002 0.000 0.987 38 S CA 0.002 58.201 58.200 -0.002 0.000 0.909 38 S CB -0.034 63.164 63.200 -0.003 0.000 0.781 38 S HN 0.306 nan 8.310 nan 0.000 0.521 39 K N 0.296 120.693 120.400 -0.005 0.000 3.251 39 K HA -0.103 4.217 4.320 0.000 0.000 0.282 39 K C -0.901 175.693 176.600 -0.010 0.000 1.201 39 K CA 0.834 57.117 56.287 -0.006 0.000 0.827 39 K CB -2.372 30.131 32.500 0.005 0.000 1.286 39 K HN 0.594 nan 8.250 nan 0.000 0.503 40 K N 0.313 120.706 120.400 -0.013 0.000 2.164 40 K HA 0.583 4.903 4.320 0.000 0.000 0.258 40 K C -0.408 176.179 176.600 -0.022 0.000 0.951 40 K CA -0.762 55.517 56.287 -0.013 0.000 0.844 40 K CB 2.681 35.175 32.500 -0.009 0.000 1.099 40 K HN 0.008 nan 8.250 nan 0.000 0.435 41 V N 2.659 122.559 119.914 -0.023 0.000 2.487 41 V HA 0.368 4.488 4.120 0.000 0.000 0.298 41 V C -1.168 174.914 176.094 -0.021 0.000 1.028 41 V CA -0.217 62.066 62.300 -0.029 0.000 0.860 41 V CB 1.865 33.663 31.823 -0.041 0.000 0.991 41 V HN 0.769 nan 8.190 nan 0.000 0.427 42 T N 8.544 123.086 114.554 -0.019 0.000 2.758 42 T HA 0.624 4.974 4.350 0.000 0.000 0.285 42 T C -0.346 174.345 174.700 -0.015 0.000 0.981 42 T CA -0.042 62.049 62.100 -0.014 0.000 0.965 42 T CB 0.698 69.558 68.868 -0.012 0.000 0.927 42 T HN 0.531 nan 8.240 nan 0.000 0.448 43 I N 2.940 123.502 120.570 -0.012 0.000 2.436 43 I HA 0.344 4.514 4.170 0.000 0.000 0.289 43 I C -0.084 176.028 176.117 -0.008 0.000 1.010 43 I CA -0.748 60.544 61.300 -0.012 0.000 1.098 43 I CB 2.082 40.075 38.000 -0.011 0.000 1.266 43 I HN 0.495 nan 8.210 nan 0.000 0.434 44 T N 4.006 118.555 114.554 -0.008 0.000 2.770 44 T HA 0.547 4.897 4.350 0.000 0.000 0.283 44 T C -0.398 174.299 174.700 -0.005 0.000 0.988 44 T CA -0.596 61.500 62.100 -0.006 0.000 0.957 44 T CB 1.329 70.194 68.868 -0.006 0.000 0.930 44 T HN 0.628 nan 8.240 nan 0.000 0.443 45 S N 1.120 116.818 115.700 -0.004 0.000 2.567 45 S HA 0.619 5.089 4.470 0.000 0.000 0.270 45 S C 0.477 175.075 174.600 -0.002 0.000 1.152 45 S CA -0.139 58.059 58.200 -0.003 0.000 0.835 45 S CB 0.896 64.094 63.200 -0.003 0.000 1.115 45 S HN 0.717 nan 8.310 nan 0.000 0.459 46 A N 1.978 124.798 122.820 -0.001 0.000 2.238 46 A HA 0.411 4.731 4.320 0.000 0.000 0.208 46 A C 0.500 178.084 177.584 -0.000 0.000 1.177 46 A CA 0.189 52.225 52.037 -0.001 0.000 0.804 46 A CB -0.645 18.355 19.000 -0.001 0.000 0.823 46 A HN 0.659 nan 8.150 nan 0.000 0.482 47 L N -0.230 120.993 121.223 0.000 0.000 2.375 47 L HA 0.496 4.836 4.340 0.000 0.000 0.271 47 L C 1.164 178.035 176.870 0.001 0.000 1.107 47 L CA -0.580 54.261 54.840 0.001 0.000 0.806 47 L CB 0.698 42.758 42.059 0.002 0.000 1.146 47 L HN 0.253 nan 8.230 nan 0.000 0.447 48 G N 0.075 108.876 108.800 0.002 0.000 2.606 48 G HA2 0.053 4.013 3.960 0.000 0.000 0.252 48 G HA3 0.053 4.013 3.960 0.000 0.000 0.252 48 G C 0.633 175.535 174.900 0.003 0.000 1.206 48 G CA -0.297 44.804 45.100 0.002 0.000 0.861 48 G HN 0.897 nan 8.290 nan 0.000 0.561 49 E N 0.196 120.398 120.200 0.003 0.000 2.118 49 E HA -0.168 4.182 4.350 0.000 0.000 0.195 49 E C 2.418 179.022 176.600 0.005 0.000 0.992 49 E CA 1.897 58.298 56.400 0.003 0.000 0.804 49 E CB -0.084 29.618 29.700 0.003 0.000 0.741 49 E HN 0.652 nan 8.360 nan 0.000 0.458 50 E N -0.057 120.146 120.200 0.005 0.000 2.107 50 E HA -0.186 4.164 4.350 0.000 0.000 0.191 50 E C 1.992 178.597 176.600 0.007 0.000 0.982 50 E CA 1.591 57.995 56.400 0.006 0.000 0.809 50 E CB -1.290 28.413 29.700 0.005 0.000 0.756 50 E HN 0.597 nan 8.360 nan 0.000 0.459 51 Q N 0.171 119.975 119.800 0.006 0.000 2.119 51 Q HA 0.193 4.534 4.340 0.000 0.000 0.201 51 Q C 2.440 178.445 176.000 0.009 0.000 0.972 51 Q CA 1.322 57.129 55.803 0.007 0.000 0.847 51 Q CB -0.650 28.091 28.738 0.006 0.000 0.903 51 Q HN 0.660 nan 8.270 nan 0.000 0.433 52 L N -0.475 120.752 121.223 0.008 0.000 2.027 52 L HA -0.157 4.183 4.340 0.000 0.000 0.206 52 L C 2.957 179.835 176.870 0.014 0.000 1.074 52 L CA 1.471 56.316 54.840 0.008 0.000 0.745 52 L CB -0.321 41.741 42.059 0.004 0.000 0.898 52 L HN 0.384 nan 8.230 nan 0.000 0.433 53 R N -0.722 119.786 120.500 0.014 0.000 2.091 53 R HA -0.151 4.189 4.340 0.000 0.000 0.238 53 R C 2.268 178.582 176.300 0.023 0.000 1.136 53 R CA 1.968 58.080 56.100 0.019 0.000 0.959 53 R CB -0.640 29.669 30.300 0.015 0.000 0.856 53 R HN 0.337 nan 8.270 nan 0.000 0.437 54 T N 0.610 115.175 114.554 0.018 0.000 2.737 54 T HA -0.090 4.260 4.350 0.000 0.000 0.265 54 T C 1.932 176.647 174.700 0.025 0.000 1.038 54 T CA 1.314 63.425 62.100 0.019 0.000 1.144 54 T CB -0.222 68.654 68.868 0.013 0.000 0.866 54 T HN 0.382 nan 8.240 nan 0.000 0.434 55 A N 1.138 123.973 122.820 0.024 0.000 1.902 55 A HA -0.017 4.303 4.320 0.000 0.000 0.217 55 A C 2.273 179.885 177.584 0.047 0.000 1.181 55 A CA 1.231 53.286 52.037 0.029 0.000 0.623 55 A CB -0.779 18.233 19.000 0.021 0.000 0.818 55 A HN 0.522 nan 8.150 nan 0.000 0.443 56 I N -0.418 120.182 120.570 0.051 0.000 2.315 56 I HA -0.239 3.931 4.170 0.000 0.000 0.248 56 I C 2.898 179.089 176.117 0.123 0.000 1.117 56 I CA 1.006 62.357 61.300 0.085 0.000 1.404 56 I CB -0.251 37.785 38.000 0.060 0.000 1.071 56 I HN 0.354 nan 8.210 nan 0.000 0.419 57 A N -0.106 122.761 122.820 0.077 0.000 1.929 57 A HA -0.136 4.184 4.320 0.000 0.000 0.216 57 A C 2.455 180.062 177.584 0.037 0.000 1.176 57 A CA 1.733 53.805 52.037 0.058 0.000 0.628 57 A CB -0.564 18.457 19.000 0.035 0.000 0.816 57 A HN 0.350 nan 8.150 nan 0.000 0.444 58 S N 0.061 115.783 115.700 0.037 0.000 2.399 58 S HA -0.026 4.444 4.470 0.000 0.000 0.231 58 S C 2.094 176.714 174.600 0.033 0.000 1.022 58 S CA 1.034 59.250 58.200 0.026 0.000 0.983 58 S CB -0.326 62.888 63.200 0.023 0.000 0.803 58 S HN 0.772 nan 8.310 nan 0.000 0.480 59 A N 0.269 123.133 122.820 0.073 0.000 2.168 59 A HA 0.430 4.750 4.320 0.000 0.000 0.215 59 A C 1.656 179.280 177.584 0.067 0.000 1.152 59 A CA 1.092 53.195 52.037 0.109 0.000 0.716 59 A CB -0.558 18.552 19.000 0.185 0.000 0.794 59 A HN 0.860 nan 8.150 nan 0.000 0.465 60 G N -3.162 105.624 108.800 -0.024 0.000 2.183 60 G HA2 -0.158 3.802 3.960 0.000 0.000 0.168 60 G HA3 -0.158 3.802 3.960 0.000 0.000 0.168 60 G C -0.287 174.326 174.900 -0.478 0.000 1.008 60 G CA -0.102 44.837 45.100 -0.269 0.000 0.677 60 G HN 0.373 nan 8.290 nan 0.000 0.498 61 Y N 1.677 121.977 120.300 -0.000 0.000 2.338 61 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 61 Y C 0.327 176.227 175.900 -0.000 0.000 0.965 61 Y CA -1.171 56.929 58.100 -0.000 0.000 1.208 61 Y CB 1.154 39.614 38.460 -0.000 0.000 1.132 61 Y HN -0.001 nan 8.280 nan 0.000 0.469 62 E N 2.438 122.695 120.200 0.095 0.000 2.392 62 E HA 0.202 4.553 4.350 0.000 0.000 0.264 62 E C -0.634 176.010 176.600 0.074 0.000 1.024 62 E CA -0.092 56.346 56.400 0.064 0.000 0.903 62 E CB 1.646 31.365 29.700 0.031 0.000 0.963 62 E HN 0.302 nan 8.360 nan 0.000 0.432 63 V N 3.818 123.763 119.914 0.052 0.000 2.459 63 V HA 0.112 4.232 4.120 0.000 0.000 0.295 63 V C 0.663 176.773 176.094 0.027 0.000 1.029 63 V CA -0.870 61.454 62.300 0.040 0.000 0.874 63 V CB 1.645 33.488 31.823 0.033 0.000 0.985 63 V HN 0.503 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.214 120.200 0.023 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.410 56.400 0.016 0.000 0.976 64 E CB 0.000 29.708 29.700 0.014 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440