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 2ra4_1_A DATA FIRST_RESID 3 DATA SEQUENCE DALNVPSTcc FTFSSKKISL QRLKSYVITT SRcPQKAVIF RTKLGKEIcA DATA SEQUENCE DPKEKWVQNY MKHLG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.001 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 A N 0.712 123.533 122.820 0.001 0.000 2.610 4 A HA 0.653 4.973 4.320 -0.000 0.000 0.291 4 A C -1.795 175.790 177.584 0.002 0.000 1.086 4 A CA -0.607 51.431 52.037 0.001 0.000 0.677 4 A CB 1.012 20.013 19.000 0.001 0.000 1.278 4 A HN 0.308 nan 8.150 nan 0.000 0.414 5 L N 1.592 122.816 121.223 0.002 0.000 2.395 5 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 5 L C 0.451 177.322 176.870 0.003 0.000 1.133 5 L CA 0.283 55.125 54.840 0.003 0.000 0.812 5 L CB 0.385 42.446 42.059 0.003 0.000 1.125 5 L HN 0.789 nan 8.230 nan 0.000 0.452 6 N N 0.379 119.081 118.700 0.004 0.000 2.335 6 N HA 0.730 5.470 4.740 -0.000 0.000 0.304 6 N C -1.091 174.423 175.510 0.006 0.000 1.135 6 N CA -0.697 52.356 53.050 0.005 0.000 0.817 6 N CB 2.847 41.337 38.487 0.005 0.000 1.294 6 N HN 0.397 nan 8.380 nan 0.000 0.497 7 V N -0.763 119.155 119.914 0.006 0.000 3.046 7 V HA 0.709 4.829 4.120 -0.000 0.000 0.316 7 V C -2.368 173.732 176.094 0.010 0.000 1.104 7 V CA -1.511 60.794 62.300 0.008 0.000 1.006 7 V CB 0.713 32.540 31.823 0.006 0.000 1.058 7 V HN 0.522 nan 8.190 nan 0.000 0.440 8 P HA 0.500 nan 4.420 nan 0.000 0.274 8 P C -0.420 176.889 177.300 0.015 0.000 1.246 8 P CA -0.177 62.933 63.100 0.017 0.000 0.795 8 P CB 0.537 32.250 31.700 0.022 0.000 1.006 9 S N -0.810 114.901 115.700 0.018 0.000 2.681 9 S HA 0.582 5.052 4.470 -0.000 0.000 0.299 9 S C -0.473 174.134 174.600 0.011 0.000 1.113 9 S CA -0.562 57.645 58.200 0.010 0.000 1.013 9 S CB 1.268 64.474 63.200 0.009 0.000 1.076 9 S HN 0.419 nan 8.310 nan 0.000 0.534 10 T N 1.548 116.098 114.554 -0.007 0.000 2.770 10 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 10 T C -0.683 173.979 174.700 -0.063 0.000 0.988 10 T CA -0.305 61.786 62.100 -0.016 0.000 0.957 10 T CB 0.131 68.993 68.868 -0.011 0.000 0.930 10 T HN 0.607 nan 8.240 nan 0.000 0.443 11 c N 2.236 120.769 118.600 -0.112 0.000 2.802 11 c HA 0.654 5.224 4.570 -0.000 0.000 0.307 11 c C 0.099 173.928 174.090 -0.434 0.000 1.222 11 c CA -0.880 55.264 56.329 -0.310 0.000 1.580 11 c CB 1.135 43.361 42.510 -0.474 0.000 2.119 11 c HN 0.913 nan 8.230 nan 0.000 0.479 12 c N 1.629 119.930 118.600 -0.498 0.000 2.303 12 c HA 0.512 5.082 4.570 -0.000 0.000 0.326 12 c C 0.550 174.209 174.090 -0.719 0.000 1.285 12 c CA -0.265 55.818 56.329 -0.411 0.000 1.675 12 c CB -0.769 41.659 42.510 -0.136 0.000 2.289 12 c HN 0.937 nan 8.230 nan 0.000 0.512 13 F N 0.973 120.821 119.950 -0.169 0.000 2.706 13 F HA 0.177 4.704 4.527 -0.000 0.000 0.308 13 F C 1.454 177.050 175.800 -0.340 0.000 1.095 13 F CA 0.003 57.865 58.000 -0.230 0.000 1.244 13 F CB 0.339 39.261 39.000 -0.129 0.000 1.063 13 F HN 0.635 nan 8.300 nan 0.000 0.582 14 T N -2.516 111.908 114.554 -0.217 0.000 2.903 14 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 14 T C -0.968 173.589 174.700 -0.239 0.000 1.093 14 T CA -0.638 61.307 62.100 -0.259 0.000 1.002 14 T CB 1.990 70.832 68.868 -0.044 0.000 1.127 14 T HN -0.195 nan 8.240 nan 0.000 0.488 15 F N 1.072 121.058 119.950 0.060 0.000 2.450 15 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 15 F C 0.983 176.848 175.800 0.109 0.000 1.093 15 F CA -1.159 56.880 58.000 0.064 0.000 1.003 15 F CB 1.814 40.838 39.000 0.041 0.000 1.151 15 F HN 0.623 nan 8.300 nan 0.000 0.474 16 S N 0.846 116.768 115.700 0.371 0.000 2.537 16 S HA 0.059 4.529 4.470 -0.000 0.000 0.286 16 S C 1.016 175.805 174.600 0.314 0.000 1.299 16 S CA -0.069 58.316 58.200 0.307 0.000 1.067 16 S CB 0.493 63.901 63.200 0.346 0.000 0.864 16 S HN 0.724 nan 8.310 nan 0.000 0.494 17 S N 2.002 117.825 115.700 0.206 0.000 2.503 17 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 17 S C 0.488 175.132 174.600 0.073 0.000 0.999 17 S CA -0.131 58.163 58.200 0.155 0.000 0.914 17 S CB -0.055 63.207 63.200 0.104 0.000 0.782 17 S HN 0.674 nan 8.310 nan 0.000 0.520 18 K N 2.508 122.932 120.400 0.039 0.000 2.201 18 K HA 0.250 4.570 4.320 -0.000 0.000 0.278 18 K C -0.505 175.925 176.600 -0.283 0.000 1.027 18 K CA -0.581 55.651 56.287 -0.091 0.000 0.909 18 K CB 0.724 33.195 32.500 -0.048 0.000 1.062 18 K HN 0.060 nan 8.250 nan 0.000 0.465 19 K N 6.871 126.910 120.400 -0.601 0.000 2.250 19 K HA 0.127 4.447 4.320 -0.000 0.000 0.285 19 K C -0.106 176.117 176.600 -0.628 0.000 1.097 19 K CA -0.446 55.089 56.287 -1.254 0.000 0.913 19 K CB 0.279 31.946 32.500 -1.387 0.000 1.179 19 K HN 0.702 nan 8.250 nan 0.000 0.462 20 I N 2.769 123.087 120.570 -0.421 0.000 2.836 20 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 20 I C 0.245 176.339 176.117 -0.039 0.000 1.174 20 I CA 0.233 61.456 61.300 -0.129 0.000 1.405 20 I CB 1.022 39.022 38.000 -0.000 0.000 1.385 20 I HN 0.690 nan 8.210 nan 0.000 0.594 21 S N 5.245 120.916 115.700 -0.048 0.000 2.537 21 S HA -0.015 4.455 4.470 -0.000 0.000 0.286 21 S C 0.830 175.343 174.600 -0.145 0.000 1.299 21 S CA -0.462 57.700 58.200 -0.063 0.000 1.067 21 S CB 0.710 63.870 63.200 -0.067 0.000 0.864 21 S HN 0.612 nan 8.310 nan 0.000 0.494 22 L N 5.354 126.375 121.223 -0.337 0.000 2.131 22 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 22 L C 2.415 179.104 176.870 -0.303 0.000 1.092 22 L CA 2.234 56.683 54.840 -0.651 0.000 0.759 22 L CB -0.967 40.556 42.059 -0.892 0.000 0.903 22 L HN 0.947 nan 8.230 nan 0.000 0.435 23 Q N -0.792 118.898 119.800 -0.183 0.000 2.291 23 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 23 Q C 1.968 177.929 176.000 -0.065 0.000 0.976 23 Q CA 1.636 57.382 55.803 -0.096 0.000 0.875 23 Q CB -0.630 28.067 28.738 -0.068 0.000 0.927 23 Q HN 0.437 nan 8.270 nan 0.000 0.450 24 R N -0.044 120.414 120.500 -0.069 0.000 2.276 24 R HA 0.223 4.563 4.340 -0.000 0.000 0.203 24 R C -0.061 176.231 176.300 -0.013 0.000 1.017 24 R CA 0.116 56.199 56.100 -0.030 0.000 1.010 24 R CB 0.031 30.322 30.300 -0.016 0.000 0.900 24 R HN 0.259 nan 8.270 nan 0.000 0.469 25 L N 0.339 121.537 121.223 -0.041 0.000 2.325 25 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 25 L C 1.122 178.019 176.870 0.045 0.000 1.054 25 L CA -0.243 54.603 54.840 0.009 0.000 0.804 25 L CB 1.579 43.602 42.059 -0.061 0.000 1.200 25 L HN -0.086 nan 8.230 nan 0.000 0.436 26 K N 0.613 121.069 120.400 0.093 0.000 2.287 26 K HA 0.130 4.450 4.320 -0.000 0.000 0.199 26 K C 0.197 176.864 176.600 0.113 0.000 1.061 26 K CA 0.498 56.834 56.287 0.081 0.000 0.976 26 K CB 0.664 33.204 32.500 0.068 0.000 0.898 26 K HN 0.798 nan 8.250 nan 0.000 0.492 27 S N -1.598 114.215 115.700 0.188 0.000 2.643 27 S HA 0.340 4.810 4.470 -0.000 0.000 0.266 27 S C -1.534 173.276 174.600 0.351 0.000 1.130 27 S CA -1.071 57.247 58.200 0.196 0.000 0.817 27 S CB 0.705 63.944 63.200 0.066 0.000 1.107 27 S HN 0.234 nan 8.310 nan 0.000 0.471 28 Y N -0.834 119.544 120.300 0.131 0.000 2.588 28 Y HA 0.880 5.430 4.550 0.000 0.000 0.343 28 Y C -1.035 174.839 175.900 -0.043 0.000 1.065 28 Y CA -1.102 57.013 58.100 0.025 0.000 1.038 28 Y CB 1.236 39.645 38.460 -0.085 0.000 1.297 28 Y HN 1.191 nan 8.280 nan 0.000 0.467 29 V N 0.619 120.504 119.914 -0.048 0.000 3.078 29 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 29 V C -1.127 174.977 176.094 0.017 0.000 1.138 29 V CA -1.060 61.170 62.300 -0.116 0.000 1.007 29 V CB 2.003 33.772 31.823 -0.091 0.000 1.045 29 V HN 0.811 nan 8.190 nan 0.000 0.432 30 I N 2.677 123.247 120.570 0.001 0.000 2.428 30 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 30 I C 1.152 177.250 176.117 -0.032 0.000 0.985 30 I CA 0.151 61.450 61.300 -0.002 0.000 1.260 30 I CB 1.625 39.632 38.000 0.012 0.000 1.389 30 I HN 1.068 nan 8.210 nan 0.000 0.484 31 T N 1.614 116.143 114.554 -0.041 0.000 2.906 31 T HA 0.032 4.382 4.350 -0.000 0.000 0.320 31 T C 0.688 175.363 174.700 -0.040 0.000 1.088 31 T CA -0.410 61.661 62.100 -0.048 0.000 1.120 31 T CB 0.323 69.149 68.868 -0.070 0.000 1.000 31 T HN 0.714 nan 8.240 nan 0.000 0.550 32 T N 1.185 115.716 114.554 -0.038 0.000 2.934 32 T HA 0.011 4.361 4.350 -0.000 0.000 0.321 32 T C 1.675 176.360 174.700 -0.025 0.000 1.080 32 T CA 0.241 62.324 62.100 -0.028 0.000 1.132 32 T CB -0.078 68.776 68.868 -0.022 0.000 1.039 32 T HN 0.945 nan 8.240 nan 0.000 0.543 33 S N 4.524 120.213 115.700 -0.018 0.000 2.500 33 S HA -0.063 4.407 4.470 -0.000 0.000 0.239 33 S C 1.838 176.433 174.600 -0.008 0.000 0.989 33 S CA 0.440 58.633 58.200 -0.013 0.000 0.951 33 S CB -0.214 62.980 63.200 -0.009 0.000 0.759 33 S HN 0.785 nan 8.310 nan 0.000 0.523 34 R N 0.046 120.542 120.500 -0.006 0.000 2.189 34 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 34 R C 0.484 176.789 176.300 0.007 0.000 1.074 34 R CA 0.367 56.469 56.100 0.003 0.000 0.991 34 R CB -0.700 29.604 30.300 0.006 0.000 0.883 34 R HN 0.411 nan 8.270 nan 0.000 0.457 35 c N 1.476 120.068 118.600 -0.014 0.000 2.676 35 c HA 0.090 4.660 4.570 -0.000 0.000 0.416 35 c C -0.668 173.421 174.090 -0.003 0.000 1.299 35 c CA -1.354 54.956 56.329 -0.031 0.000 2.048 35 c CB 1.078 43.521 42.510 -0.112 0.000 2.713 35 c HN 0.265 nan 8.230 nan 0.000 0.624 36 P HA -0.110 nan 4.420 nan 0.000 0.218 36 P C 0.159 177.480 177.300 0.035 0.000 1.148 36 P CA 1.384 64.524 63.100 0.068 0.000 0.822 36 P CB 0.189 31.987 31.700 0.163 0.000 0.784 37 Q N -0.888 118.907 119.800 -0.007 0.000 2.347 37 Q HA 0.269 4.609 4.340 -0.000 0.000 0.271 37 Q C -0.481 175.522 176.000 0.005 0.000 1.064 37 Q CA -0.972 54.840 55.803 0.014 0.000 0.800 37 Q CB 2.408 31.160 28.738 0.023 0.000 1.304 37 Q HN -0.114 nan 8.270 nan 0.000 0.438 38 K N 1.183 121.605 120.400 0.038 0.000 2.401 38 K HA 0.465 4.785 4.320 -0.000 0.000 0.278 38 K C -1.239 175.407 176.600 0.077 0.000 1.018 38 K CA 0.212 56.512 56.287 0.021 0.000 0.981 38 K CB 0.516 33.014 32.500 -0.002 0.000 0.933 38 K HN 0.624 nan 8.250 nan 0.000 0.477 39 A N 3.103 125.940 122.820 0.028 0.000 2.587 39 A HA 0.489 4.809 4.320 -0.000 0.000 0.293 39 A C -1.438 176.102 177.584 -0.073 0.000 1.087 39 A CA -0.827 51.245 52.037 0.059 0.000 0.692 39 A CB 1.642 20.757 19.000 0.191 0.000 1.291 39 A HN 0.431 nan 8.150 nan 0.000 0.407 40 V N 1.566 121.371 119.914 -0.181 0.000 2.481 40 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 40 V C -0.324 175.609 176.094 -0.269 0.000 1.042 40 V CA -0.122 61.997 62.300 -0.301 0.000 0.928 40 V CB 1.257 32.713 31.823 -0.612 0.000 0.986 40 V HN 0.629 nan 8.190 nan 0.000 0.462 41 I N 4.813 125.261 120.570 -0.204 0.000 2.382 41 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 41 I C -0.738 175.316 176.117 -0.105 0.000 1.002 41 I CA -0.246 60.992 61.300 -0.103 0.000 1.135 41 I CB 1.218 39.209 38.000 -0.015 0.000 1.288 41 I HN 0.393 nan 8.210 nan 0.000 0.448 42 F N 5.193 125.234 119.950 0.151 0.000 2.399 42 F HA 0.411 4.938 4.527 0.000 0.000 0.342 42 F C 0.759 176.642 175.800 0.138 0.000 1.106 42 F CA -0.375 57.733 58.000 0.180 0.000 1.196 42 F CB 0.715 39.843 39.000 0.213 0.000 1.163 42 F HN 0.378 nan 8.300 nan 0.000 0.547 43 R N 1.634 122.331 120.500 0.328 0.000 2.338 43 R HA 0.426 4.766 4.340 -0.000 0.000 0.317 43 R C -0.348 176.060 176.300 0.180 0.000 0.968 43 R CA -0.494 55.725 56.100 0.199 0.000 0.849 43 R CB 0.978 31.358 30.300 0.133 0.000 1.128 43 R HN 0.841 nan 8.270 nan 0.000 0.448 44 T N 0.589 115.227 114.554 0.140 0.000 2.849 44 T HA 0.197 4.547 4.350 -0.000 0.000 0.284 44 T C 0.915 175.657 174.700 0.070 0.000 1.004 44 T CA -0.666 61.493 62.100 0.099 0.000 1.021 44 T CB 1.243 70.159 68.868 0.081 0.000 1.013 44 T HN 0.650 nan 8.240 nan 0.000 0.527 45 K N 0.235 120.664 120.400 0.048 0.000 2.280 45 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 45 K C 1.639 178.258 176.600 0.032 0.000 1.047 45 K CA 1.046 57.354 56.287 0.035 0.000 0.942 45 K CB -0.359 32.154 32.500 0.022 0.000 0.739 45 K HN 0.531 nan 8.250 nan 0.000 0.457 46 L N -0.753 120.491 121.223 0.035 0.000 2.592 46 L HA 0.143 4.483 4.340 -0.000 0.000 0.227 46 L C 1.058 177.950 176.870 0.037 0.000 1.127 46 L CA 0.298 55.157 54.840 0.031 0.000 0.884 46 L CB 0.255 42.331 42.059 0.028 0.000 1.065 46 L HN 0.431 nan 8.230 nan 0.000 0.457 47 G N 0.595 109.423 108.800 0.046 0.000 2.179 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 47 G C 0.278 175.213 174.900 0.058 0.000 0.990 47 G CA -0.114 45.014 45.100 0.048 0.000 0.646 47 G HN 0.319 nan 8.290 nan 0.000 0.517 48 K N 1.001 121.441 120.400 0.068 0.000 2.237 48 K HA 0.477 4.797 4.320 -0.000 0.000 0.270 48 K C -0.129 176.532 176.600 0.101 0.000 1.015 48 K CA -0.210 56.123 56.287 0.077 0.000 0.949 48 K CB 0.381 32.928 32.500 0.078 0.000 0.976 48 K HN 0.327 nan 8.250 nan 0.000 0.472 49 E N 3.465 123.725 120.200 0.100 0.000 2.166 49 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 49 E C -0.815 175.870 176.600 0.142 0.000 0.941 49 E CA -0.527 55.944 56.400 0.118 0.000 0.784 49 E CB 1.606 31.356 29.700 0.083 0.000 1.115 49 E HN 0.432 nan 8.360 nan 0.000 0.399 50 I N 2.563 123.254 120.570 0.201 0.000 2.436 50 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 50 I C -0.445 175.812 176.117 0.234 0.000 1.010 50 I CA -0.870 60.574 61.300 0.241 0.000 1.098 50 I CB 1.541 39.739 38.000 0.332 0.000 1.266 50 I HN 0.518 nan 8.210 nan 0.000 0.434 51 c N 5.401 124.122 118.600 0.200 0.000 2.527 51 c HA 0.789 5.359 4.570 -0.000 0.000 0.396 51 c C 0.655 174.906 174.090 0.269 0.000 1.289 51 c CA -0.076 56.368 56.329 0.193 0.000 2.047 51 c CB -0.095 42.523 42.510 0.180 0.000 2.568 51 c HN 0.849 nan 8.230 nan 0.000 0.573 52 A N 2.273 125.183 122.820 0.150 0.000 2.572 52 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 52 A C -1.264 176.024 177.584 -0.495 0.000 1.072 52 A CA -0.374 51.640 52.037 -0.037 0.000 0.691 52 A CB 0.991 19.956 19.000 -0.059 0.000 1.291 52 A HN 0.741 nan 8.150 nan 0.000 0.404 53 D N 1.710 121.572 120.400 -0.895 0.000 2.325 53 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 53 D C -1.723 174.082 176.300 -0.825 0.000 1.196 53 D CA -1.741 51.367 54.000 -1.487 0.000 0.866 53 D CB 1.399 41.476 40.800 -1.205 0.000 1.101 53 D HN 0.083 nan 8.370 nan 0.000 0.476 54 P HA -0.101 nan 4.420 nan 0.000 0.221 54 P C 0.701 177.789 177.300 -0.353 0.000 1.145 54 P CA 1.160 64.005 63.100 -0.425 0.000 0.795 54 P CB 0.276 31.805 31.700 -0.285 0.000 0.775 55 K N -0.824 119.367 120.400 -0.348 0.000 2.366 55 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 55 K C 0.601 177.053 176.600 -0.246 0.000 1.044 55 K CA 0.403 56.545 56.287 -0.240 0.000 0.973 55 K CB 0.005 32.398 32.500 -0.178 0.000 0.767 55 K HN 0.263 nan 8.250 nan 0.000 0.475 56 E N 1.651 121.638 120.200 -0.355 0.000 2.360 56 E HA -0.042 4.308 4.350 -0.000 0.000 0.269 56 E C 0.568 176.975 176.600 -0.321 0.000 1.022 56 E CA 0.160 56.361 56.400 -0.332 0.000 0.887 56 E CB 1.448 30.854 29.700 -0.491 0.000 0.990 56 E HN 0.072 nan 8.360 nan 0.000 0.426 57 K N 4.498 124.807 120.400 -0.153 0.000 2.032 57 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 57 K C 1.985 178.528 176.600 -0.094 0.000 1.048 57 K CA 1.776 58.010 56.287 -0.088 0.000 0.927 57 K CB -0.158 32.339 32.500 -0.005 0.000 0.712 57 K HN 0.715 nan 8.250 nan 0.000 0.441 58 W N 0.411 121.601 121.300 -0.184 0.000 2.363 58 W HA -0.137 4.523 4.660 0.000 0.000 0.296 58 W C 1.333 177.593 176.519 -0.432 0.000 1.212 58 W CA 0.557 57.699 57.345 -0.338 0.000 1.260 58 W CB -0.929 28.267 29.460 -0.439 0.000 1.131 58 W HN -0.122 nan 8.180 nan 0.000 0.530 59 V N 2.289 121.596 119.914 -1.011 0.000 2.307 59 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 59 V C 2.852 178.769 176.094 -0.296 0.000 1.045 59 V CA 2.479 64.273 62.300 -0.844 0.000 1.024 59 V CB -1.052 30.162 31.823 -1.016 0.000 0.651 59 V HN 0.189 nan 8.190 nan 0.000 0.449 60 Q N -0.010 119.619 119.800 -0.285 0.000 2.084 60 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 60 Q C 2.319 178.300 176.000 -0.031 0.000 0.978 60 Q CA 1.732 57.442 55.803 -0.156 0.000 0.844 60 Q CB -0.418 28.237 28.738 -0.138 0.000 0.898 60 Q HN 0.724 nan 8.270 nan 0.000 0.426 61 N N -0.154 118.561 118.700 0.025 0.000 2.188 61 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 61 N C 1.434 177.117 175.510 0.288 0.000 1.018 61 N CA 0.998 54.132 53.050 0.141 0.000 0.858 61 N CB 0.046 38.632 38.487 0.165 0.000 0.989 61 N HN 0.221 nan 8.380 nan 0.000 0.426 62 Y N 1.171 121.511 120.300 0.066 0.000 2.242 62 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 62 Y C 2.523 178.490 175.900 0.112 0.000 1.137 62 Y CA 0.576 58.727 58.100 0.085 0.000 1.181 62 Y CB -0.631 37.821 38.460 -0.014 0.000 0.989 62 Y HN 0.074 nan 8.280 nan 0.000 0.527 63 M N -0.507 119.181 119.600 0.146 0.000 2.159 63 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 63 M C 2.208 178.560 176.300 0.087 0.000 1.063 63 M CA 1.726 56.915 55.300 -0.185 0.000 1.110 63 M CB -0.263 31.972 32.600 -0.609 0.000 1.374 63 M HN -0.019 nan 8.290 nan 0.000 0.411 64 K N -0.244 120.218 120.400 0.104 0.000 2.097 64 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 64 K C 1.747 178.450 176.600 0.173 0.000 1.049 64 K CA 1.723 58.088 56.287 0.130 0.000 0.933 64 K CB -0.357 32.206 32.500 0.106 0.000 0.717 64 K HN 0.293 nan 8.250 nan 0.000 0.442 65 H N -0.405 118.722 119.070 0.096 0.000 2.395 65 H HA 0.110 4.666 4.556 0.000 0.000 0.299 65 H C 1.583 176.961 175.328 0.083 0.000 1.070 65 H CA 1.831 57.918 56.048 0.064 0.000 1.356 65 H CB 0.070 29.841 29.762 0.014 0.000 1.401 65 H HN 0.132 nan 8.280 nan 0.000 0.524 66 L N -0.943 120.380 121.223 0.167 0.000 2.109 66 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 66 L C 1.326 178.284 176.870 0.147 0.000 1.086 66 L CA 0.445 55.385 54.840 0.166 0.000 0.760 66 L CB -0.560 41.714 42.059 0.359 0.000 0.910 66 L HN 0.581 nan 8.230 nan 0.000 0.437 67 G N 0.000 108.933 108.800 0.222 0.000 0.000 67 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 67 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 67 G CA 0.000 45.190 45.100 0.150 0.000 0.000 67 G HN 0.000 nan 8.290 nan 0.000 0.000