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 2x6l_1_D DATA FIRST_RESID 5 DATA SEQUENCE SDPPTAccFS YTARKLPRNF VVDYYETSSL cSQPAVVFQT KRSKQVcADP DATA SEQUENCE SESWVQEYVY DLELN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.592 174.600 -0.014 0.000 1.055 5 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 5 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 6 D N 2.497 122.890 120.400 -0.012 0.000 2.739 6 D HA 0.442 5.081 4.640 -0.001 0.000 0.335 6 D C -2.393 173.902 176.300 -0.009 0.000 1.216 6 D CA -0.522 53.472 54.000 -0.010 0.000 0.808 6 D CB 1.025 41.821 40.800 -0.007 0.000 1.121 6 D HN 0.360 nan 8.370 nan 0.000 0.499 7 P HA 0.474 nan 4.420 nan 0.000 0.278 7 P C -2.464 174.830 177.300 -0.010 0.000 1.266 7 P CA -1.084 62.008 63.100 -0.014 0.000 0.807 7 P CB -0.087 31.599 31.700 -0.023 0.000 1.094 8 P HA 0.230 nan 4.420 nan 0.000 0.272 8 P C -0.686 176.612 177.300 -0.004 0.000 1.223 8 P CA -0.021 63.081 63.100 0.004 0.000 0.784 8 P CB 0.147 31.855 31.700 0.012 0.000 0.923 9 T N 0.898 115.456 114.554 0.007 0.000 2.794 9 T HA 0.565 4.914 4.350 -0.001 0.000 0.280 9 T C -0.035 174.677 174.700 0.020 0.000 0.987 9 T CA -0.506 61.594 62.100 0.000 0.000 0.993 9 T CB 1.228 70.097 68.868 0.002 0.000 0.939 9 T HN 0.487 nan 8.240 nan 0.000 0.449 10 A N 2.065 124.901 122.820 0.025 0.000 2.488 10 A HA 0.502 4.821 4.320 -0.001 0.000 0.249 10 A C 0.176 177.778 177.584 0.030 0.000 1.083 10 A CA -0.412 51.669 52.037 0.072 0.000 0.768 10 A CB -0.350 18.761 19.000 0.184 0.000 1.017 10 A HN 0.966 nan 8.150 nan 0.000 0.496 11 c N 1.421 119.999 118.600 -0.037 0.000 2.698 11 c HA 0.556 5.125 4.570 -0.001 0.000 0.309 11 c C -0.166 173.697 174.090 -0.379 0.000 1.186 11 c CA -0.681 55.501 56.329 -0.244 0.000 1.474 11 c CB 1.038 43.341 42.510 -0.345 0.000 2.020 11 c HN 0.876 nan 8.230 nan 0.000 0.474 12 c N 2.416 120.716 118.600 -0.500 0.000 2.298 12 c HA 0.505 5.074 4.570 -0.001 0.000 0.323 12 c C 0.696 174.354 174.090 -0.720 0.000 1.284 12 c CA -0.315 55.735 56.329 -0.465 0.000 1.577 12 c CB -0.826 41.507 42.510 -0.296 0.000 2.249 12 c HN 0.932 nan 8.230 nan 0.000 0.497 13 F N 1.275 121.101 119.950 -0.206 0.000 2.622 13 F HA 0.177 4.702 4.527 -0.002 0.000 0.288 13 F C 1.513 177.139 175.800 -0.290 0.000 1.120 13 F CA 0.227 58.100 58.000 -0.212 0.000 1.423 13 F CB 0.035 38.970 39.000 -0.109 0.000 1.127 13 F HN 0.531 nan 8.300 nan 0.000 0.588 14 S N -0.563 115.061 115.700 -0.126 0.000 2.521 14 S HA 0.583 5.052 4.470 -0.001 0.000 0.295 14 S C -1.194 173.295 174.600 -0.186 0.000 1.098 14 S CA -0.455 57.661 58.200 -0.139 0.000 0.999 14 S CB 0.615 63.821 63.200 0.010 0.000 1.034 14 S HN 0.052 nan 8.310 nan 0.000 0.483 15 Y N 1.416 121.755 120.300 0.066 0.000 2.419 15 Y HA 0.486 5.035 4.550 -0.001 0.000 0.328 15 Y C 1.384 177.342 175.900 0.098 0.000 1.162 15 Y CA -0.693 57.449 58.100 0.070 0.000 1.174 15 Y CB 1.111 39.605 38.460 0.058 0.000 1.228 15 Y HN 0.678 nan 8.280 nan 0.000 0.473 16 T N 0.463 115.202 114.554 0.308 0.000 2.903 16 T HA 0.327 4.676 4.350 -0.001 0.000 0.314 16 T C 0.874 175.713 174.700 0.232 0.000 1.078 16 T CA 0.361 62.605 62.100 0.240 0.000 1.114 16 T CB 0.447 69.469 68.868 0.258 0.000 0.987 16 T HN 0.836 nan 8.240 nan 0.000 0.548 17 A N 4.046 126.963 122.820 0.162 0.000 2.229 17 A HA 0.252 4.571 4.320 -0.001 0.000 0.211 17 A C 1.067 178.699 177.584 0.080 0.000 1.193 17 A CA -0.107 52.006 52.037 0.126 0.000 0.879 17 A CB 0.122 19.177 19.000 0.091 0.000 0.911 17 A HN 0.802 nan 8.150 nan 0.000 0.492 18 R N 0.722 121.252 120.500 0.050 0.000 2.532 18 R HA 0.426 4.765 4.340 -0.001 0.000 0.272 18 R C -0.547 175.620 176.300 -0.223 0.000 1.032 18 R CA -0.499 55.561 56.100 -0.066 0.000 1.089 18 R CB 0.634 30.897 30.300 -0.062 0.000 1.098 18 R HN 0.091 nan 8.270 nan 0.000 0.526 19 K N 2.936 123.034 120.400 -0.503 0.000 2.276 19 K HA 0.213 4.532 4.320 -0.001 0.000 0.285 19 K C -0.489 175.566 176.600 -0.907 0.000 1.062 19 K CA -0.479 55.086 56.287 -1.203 0.000 0.918 19 K CB 0.717 32.464 32.500 -1.255 0.000 1.055 19 K HN 0.549 nan 8.250 nan 0.000 0.477 20 L N 6.859 127.473 121.223 -1.015 0.000 2.410 20 L HA 0.188 4.527 4.340 -0.001 0.000 0.273 20 L C -1.935 174.715 176.870 -0.367 0.000 1.152 20 L CA -2.079 52.506 54.840 -0.425 0.000 0.855 20 L CB 0.597 42.605 42.059 -0.087 0.000 1.129 20 L HN 0.576 nan 8.230 nan 0.000 0.463 21 P HA -0.046 nan 4.420 nan 0.000 0.262 21 P C 0.175 177.283 177.300 -0.320 0.000 1.182 21 P CA -0.078 62.713 63.100 -0.514 0.000 0.761 21 P CB 0.551 31.595 31.700 -1.094 0.000 0.795 22 R N 4.648 124.991 120.500 -0.262 0.000 2.113 22 R HA -0.211 4.128 4.340 -0.001 0.000 0.244 22 R C 1.249 177.376 176.300 -0.288 0.000 1.142 22 R CA 1.942 57.717 56.100 -0.543 0.000 0.953 22 R CB -1.089 28.919 30.300 -0.486 0.000 0.860 22 R HN 0.394 nan 8.270 nan 0.000 0.438 23 N N -0.110 118.509 118.700 -0.134 0.000 2.515 23 N HA -0.030 4.709 4.740 -0.001 0.000 0.191 23 N C 0.537 176.200 175.510 0.254 0.000 1.182 23 N CA 0.495 53.561 53.050 0.027 0.000 0.879 23 N CB -0.023 38.490 38.487 0.043 0.000 0.984 23 N HN 0.355 nan 8.380 nan 0.000 0.453 24 F N -0.200 119.708 119.950 -0.069 0.000 2.664 24 F HA 0.100 4.627 4.527 -0.001 0.000 0.296 24 F C 0.661 176.459 175.800 -0.004 0.000 1.125 24 F CA -0.209 57.775 58.000 -0.027 0.000 1.444 24 F CB 0.701 39.691 39.000 -0.017 0.000 1.114 24 F HN -0.222 nan 8.300 nan 0.000 0.576 25 V N 1.460 121.465 119.914 0.151 0.000 2.439 25 V HA 0.073 4.192 4.120 -0.001 0.000 0.282 25 V C 0.863 177.019 176.094 0.104 0.000 1.039 25 V CA -0.338 62.034 62.300 0.121 0.000 0.913 25 V CB 1.556 33.394 31.823 0.025 0.000 0.983 25 V HN 0.095 nan 8.190 nan 0.000 0.460 26 V N -0.297 119.704 119.914 0.146 0.000 3.455 26 V HA 0.499 4.619 4.120 -0.001 0.000 0.250 26 V C 0.310 176.501 176.094 0.163 0.000 1.230 26 V CA 0.608 62.982 62.300 0.123 0.000 1.105 26 V CB 0.797 32.676 31.823 0.094 0.000 0.850 26 V HN 0.765 nan 8.190 nan 0.000 0.461 27 D N -1.309 119.230 120.400 0.232 0.000 2.665 27 D HA 0.465 5.105 4.640 -0.001 0.000 0.287 27 D C -1.852 174.681 176.300 0.390 0.000 1.266 27 D CA -0.072 54.082 54.000 0.257 0.000 0.830 27 D CB 2.733 43.625 40.800 0.153 0.000 1.356 27 D HN 0.348 nan 8.370 nan 0.000 0.437 28 Y N -0.941 119.455 120.300 0.159 0.000 2.638 28 Y HA 0.675 5.225 4.550 -0.001 0.000 0.335 28 Y C -1.827 174.104 175.900 0.052 0.000 1.155 28 Y CA -1.066 57.051 58.100 0.027 0.000 1.046 28 Y CB 0.991 39.429 38.460 -0.036 0.000 1.303 28 Y HN 0.446 nan 8.280 nan 0.000 0.460 29 Y N -0.988 119.185 120.300 -0.211 0.000 2.670 29 Y HA 0.783 5.333 4.550 -0.001 0.000 0.334 29 Y C -1.762 174.108 175.900 -0.049 0.000 1.185 29 Y CA -1.614 56.297 58.100 -0.314 0.000 1.053 29 Y CB 1.776 40.103 38.460 -0.222 0.000 1.298 29 Y HN 0.782 nan 8.280 nan 0.000 0.459 30 E N 1.126 121.440 120.200 0.190 0.000 2.210 30 E HA 0.410 4.759 4.350 -0.001 0.000 0.266 30 E C -0.994 175.702 176.600 0.160 0.000 0.883 30 E CA -1.124 55.335 56.400 0.099 0.000 0.761 30 E CB 1.803 31.561 29.700 0.097 0.000 1.156 30 E HN 0.790 nan 8.360 nan 0.000 0.412 31 T N 0.621 115.222 114.554 0.080 0.000 2.926 31 T HA 0.093 4.443 4.350 -0.001 0.000 0.307 31 T C 0.649 175.373 174.700 0.041 0.000 1.059 31 T CA -0.745 61.410 62.100 0.092 0.000 1.122 31 T CB 1.417 70.292 68.868 0.012 0.000 0.972 31 T HN 0.333 nan 8.240 nan 0.000 0.545 32 S N 1.718 117.435 115.700 0.028 0.000 2.558 32 S HA 0.019 4.488 4.470 -0.001 0.000 0.287 32 S C 1.728 176.326 174.600 -0.004 0.000 1.321 32 S CA -0.085 58.118 58.200 0.005 0.000 1.048 32 S CB -0.017 63.180 63.200 -0.005 0.000 0.844 32 S HN 1.168 nan 8.310 nan 0.000 0.512 33 S N 4.424 120.122 115.700 -0.003 0.000 2.500 33 S HA -0.050 4.419 4.470 -0.001 0.000 0.239 33 S C 1.623 176.220 174.600 -0.005 0.000 0.989 33 S CA 0.911 59.109 58.200 -0.005 0.000 0.951 33 S CB -0.665 62.534 63.200 -0.002 0.000 0.759 33 S HN 0.729 nan 8.310 nan 0.000 0.523 34 L N 0.882 122.102 121.223 -0.005 0.000 2.291 34 L HA 0.074 4.413 4.340 -0.001 0.000 0.214 34 L C 1.432 178.301 176.870 -0.001 0.000 1.120 34 L CA -0.301 54.539 54.840 0.001 0.000 0.799 34 L CB -0.882 41.179 42.059 0.004 0.000 0.925 34 L HN 0.375 nan 8.230 nan 0.000 0.446 35 c N -0.010 118.577 118.600 -0.022 0.000 2.705 35 c HA 0.017 4.586 4.570 -0.001 0.000 0.365 35 c C 2.268 176.335 174.090 -0.038 0.000 1.353 35 c CA 0.134 56.429 56.329 -0.056 0.000 2.339 35 c CB 1.063 43.494 42.510 -0.131 0.000 2.576 35 c HN 0.529 nan 8.230 nan 0.000 0.716 36 S N -0.132 115.543 115.700 -0.043 0.000 2.528 36 S HA 0.027 4.496 4.470 -0.001 0.000 0.219 36 S C 0.176 174.771 174.600 -0.009 0.000 0.985 36 S CA 0.105 58.312 58.200 0.012 0.000 0.914 36 S CB -0.274 62.983 63.200 0.094 0.000 0.776 36 S HN 0.921 nan 8.310 nan 0.000 0.526 37 Q N -0.059 119.702 119.800 -0.064 0.000 2.379 37 Q HA 0.676 5.016 4.340 -0.001 0.000 0.278 37 Q C -3.486 172.504 176.000 -0.017 0.000 1.068 37 Q CA -2.463 53.328 55.803 -0.020 0.000 0.816 37 Q CB 0.859 29.601 28.738 0.006 0.000 1.387 37 Q HN -0.046 nan 8.270 nan 0.000 0.413 38 P HA 0.409 nan 4.420 nan 0.000 0.271 38 P C -1.356 175.985 177.300 0.068 0.000 1.218 38 P CA -0.023 63.090 63.100 0.021 0.000 0.780 38 P CB 0.902 32.607 31.700 0.008 0.000 0.901 39 A N 1.563 124.395 122.820 0.020 0.000 2.605 39 A HA 0.604 4.923 4.320 -0.001 0.000 0.294 39 A C -1.518 176.011 177.584 -0.092 0.000 1.062 39 A CA -0.507 51.556 52.037 0.043 0.000 0.682 39 A CB 1.103 20.141 19.000 0.063 0.000 1.278 39 A HN 0.268 nan 8.150 nan 0.000 0.410 40 V N 0.951 120.750 119.914 -0.192 0.000 2.555 40 V HA 0.582 4.701 4.120 -0.001 0.000 0.302 40 V C -0.465 175.319 176.094 -0.517 0.000 1.038 40 V CA -0.599 61.467 62.300 -0.391 0.000 0.887 40 V CB 1.691 33.163 31.823 -0.586 0.000 0.991 40 V HN 0.728 nan 8.190 nan 0.000 0.434 41 V N 5.016 124.523 119.914 -0.679 0.000 2.384 41 V HA 0.488 4.607 4.120 -0.001 0.000 0.287 41 V C -0.581 175.173 176.094 -0.567 0.000 1.020 41 V CA -0.452 61.456 62.300 -0.654 0.000 0.850 41 V CB 1.201 32.418 31.823 -1.010 0.000 0.987 41 V HN 0.627 nan 8.190 nan 0.000 0.436 42 F N 2.841 122.778 119.950 -0.021 0.000 2.394 42 F HA 0.485 5.012 4.527 0.000 0.000 0.340 42 F C 0.479 176.342 175.800 0.105 0.000 1.105 42 F CA -0.300 57.762 58.000 0.104 0.000 1.124 42 F CB 1.267 40.390 39.000 0.205 0.000 1.145 42 F HN 0.439 nan 8.300 nan 0.000 0.505 43 Q N 2.211 122.208 119.800 0.330 0.000 2.271 43 Q HA 0.417 4.756 4.340 -0.001 0.000 0.258 43 Q C -0.261 175.872 176.000 0.222 0.000 0.936 43 Q CA -0.650 55.294 55.803 0.235 0.000 0.909 43 Q CB 1.459 30.312 28.738 0.193 0.000 1.253 43 Q HN 0.860 nan 8.270 nan 0.000 0.440 44 T N 0.301 114.956 114.554 0.168 0.000 2.884 44 T HA 0.338 4.687 4.350 -0.001 0.000 0.277 44 T C 0.886 175.626 174.700 0.067 0.000 0.976 44 T CA -0.679 61.498 62.100 0.127 0.000 0.956 44 T CB 0.943 69.868 68.868 0.096 0.000 1.113 44 T HN 0.606 nan 8.240 nan 0.000 0.554 45 K N -0.019 120.389 120.400 0.013 0.000 2.217 45 K HA 0.027 4.346 4.320 -0.001 0.000 0.202 45 K C 1.946 178.530 176.600 -0.026 0.000 1.051 45 K CA 0.738 57.017 56.287 -0.013 0.000 0.952 45 K CB -0.022 32.447 32.500 -0.052 0.000 0.736 45 K HN 0.491 nan 8.250 nan 0.000 0.453 46 R N 0.542 121.015 120.500 -0.044 0.000 2.335 46 R HA 0.101 4.440 4.340 -0.001 0.000 0.223 46 R C 0.184 176.487 176.300 0.004 0.000 0.940 46 R CA 0.032 56.112 56.100 -0.033 0.000 1.086 46 R CB 0.126 30.392 30.300 -0.057 0.000 1.073 46 R HN -0.002 nan 8.270 nan 0.000 0.504 47 S N 0.486 116.202 115.700 0.027 0.000 3.586 47 S HA -0.094 4.376 4.470 -0.001 0.000 0.309 47 S C 0.067 174.703 174.600 0.061 0.000 1.195 47 S CA 1.049 59.278 58.200 0.048 0.000 0.895 47 S CB -0.546 62.675 63.200 0.035 0.000 0.983 47 S HN 0.271 nan 8.310 nan 0.000 0.563 48 K N 1.209 121.648 120.400 0.066 0.000 2.109 48 K HA 0.501 4.820 4.320 -0.001 0.000 0.243 48 K C 0.498 177.167 176.600 0.115 0.000 1.006 48 K CA -0.375 55.960 56.287 0.080 0.000 0.917 48 K CB 0.416 32.957 32.500 0.069 0.000 1.081 48 K HN 0.346 nan 8.250 nan 0.000 0.468 49 Q N 0.930 120.801 119.800 0.119 0.000 2.292 49 Q HA 0.404 4.743 4.340 -0.001 0.000 0.270 49 Q C -1.167 174.911 176.000 0.130 0.000 1.024 49 Q CA -0.776 55.106 55.803 0.133 0.000 0.768 49 Q CB 2.265 31.084 28.738 0.134 0.000 1.250 49 Q HN 0.195 nan 8.270 nan 0.000 0.447 50 V N 1.723 121.731 119.914 0.157 0.000 2.483 50 V HA 0.299 4.419 4.120 -0.001 0.000 0.297 50 V C 0.104 176.298 176.094 0.167 0.000 1.027 50 V CA -0.865 61.547 62.300 0.187 0.000 0.855 50 V CB 1.608 33.595 31.823 0.275 0.000 0.995 50 V HN 0.885 nan 8.190 nan 0.000 0.424 51 c N 3.951 122.630 118.600 0.132 0.000 2.676 51 c HA 0.719 5.288 4.570 -0.001 0.000 0.416 51 c C 0.870 175.116 174.090 0.259 0.000 1.299 51 c CA -0.031 56.371 56.329 0.123 0.000 2.048 51 c CB -0.156 42.398 42.510 0.073 0.000 2.713 51 c HN 1.071 nan 8.230 nan 0.000 0.624 52 A N 1.992 124.949 122.820 0.228 0.000 2.455 52 A HA 0.554 4.873 4.320 -0.001 0.000 0.300 52 A C -0.925 176.579 177.584 -0.133 0.000 1.040 52 A CA -0.350 51.785 52.037 0.163 0.000 0.697 52 A CB 0.836 19.963 19.000 0.212 0.000 1.265 52 A HN 0.805 nan 8.150 nan 0.000 0.407 53 D N 3.020 123.101 120.400 -0.530 0.000 2.358 53 D HA 0.264 4.904 4.640 -0.001 0.000 0.258 53 D C -1.600 174.363 176.300 -0.561 0.000 1.223 53 D CA -1.499 51.868 54.000 -1.056 0.000 0.886 53 D CB 1.254 41.445 40.800 -1.016 0.000 1.120 53 D HN 0.136 nan 8.370 nan 0.000 0.482 54 P HA -0.071 nan 4.420 nan 0.000 0.230 54 P C 0.997 178.145 177.300 -0.253 0.000 1.158 54 P CA 0.621 63.548 63.100 -0.288 0.000 0.769 54 P CB 0.119 31.711 31.700 -0.180 0.000 0.807 55 S N -2.245 113.295 115.700 -0.267 0.000 2.528 55 S HA 0.053 4.522 4.470 -0.001 0.000 0.219 55 S C 0.746 175.230 174.600 -0.194 0.000 0.985 55 S CA -0.087 58.000 58.200 -0.189 0.000 0.914 55 S CB -0.631 62.480 63.200 -0.149 0.000 0.776 55 S HN 0.131 nan 8.310 nan 0.000 0.526 56 E N 1.757 121.793 120.200 -0.273 0.000 2.331 56 E HA 0.280 4.629 4.350 -0.001 0.000 0.272 56 E C 0.854 177.257 176.600 -0.328 0.000 1.036 56 E CA 0.108 56.353 56.400 -0.258 0.000 0.864 56 E CB 1.165 30.703 29.700 -0.272 0.000 1.035 56 E HN 0.477 nan 8.360 nan 0.000 0.408 57 S N 3.862 119.447 115.700 -0.191 0.000 2.395 57 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 57 S C 1.769 176.253 174.600 -0.193 0.000 1.027 57 S CA 0.196 58.299 58.200 -0.163 0.000 0.965 57 S CB -0.338 62.816 63.200 -0.078 0.000 0.812 57 S HN 0.848 nan 8.310 nan 0.000 0.482 58 W N 2.392 123.550 121.300 -0.237 0.000 2.374 58 W HA -0.028 4.632 4.660 -0.000 0.000 0.288 58 W C 1.377 177.592 176.519 -0.507 0.000 1.218 58 W CA 0.698 57.786 57.345 -0.428 0.000 1.245 58 W CB -1.115 28.032 29.460 -0.521 0.000 1.126 58 W HN 0.169 nan 8.180 nan 0.000 0.545 59 V N 2.109 121.206 119.914 -1.362 0.000 2.255 59 V HA -0.348 3.771 4.120 -0.001 0.000 0.247 59 V C 2.978 178.884 176.094 -0.314 0.000 1.051 59 V CA 2.594 64.319 62.300 -0.960 0.000 1.018 59 V CB -1.138 30.165 31.823 -0.867 0.000 0.641 59 V HN 0.215 nan 8.190 nan 0.000 0.445 60 Q N -0.726 118.921 119.800 -0.255 0.000 2.050 60 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 60 Q C 2.441 178.471 176.000 0.050 0.000 0.980 60 Q CA 1.618 57.391 55.803 -0.050 0.000 0.840 60 Q CB -0.156 28.530 28.738 -0.086 0.000 0.898 60 Q HN 0.628 nan 8.270 nan 0.000 0.424 61 E N 0.103 120.273 120.200 -0.049 0.000 2.065 61 E HA -0.226 4.124 4.350 -0.001 0.000 0.201 61 E C 1.841 178.606 176.600 0.275 0.000 1.016 61 E CA 1.470 57.904 56.400 0.057 0.000 0.818 61 E CB -0.679 29.066 29.700 0.074 0.000 0.749 61 E HN 0.597 nan 8.360 nan 0.000 0.453 62 Y N 0.232 120.573 120.300 0.069 0.000 2.352 62 Y HA -0.142 4.407 4.550 -0.001 0.000 0.292 62 Y C 2.527 178.466 175.900 0.066 0.000 1.136 62 Y CA 0.085 58.231 58.100 0.077 0.000 1.227 62 Y CB 0.140 38.614 38.460 0.024 0.000 0.991 62 Y HN -0.103 nan 8.280 nan 0.000 0.545 63 V N -0.983 119.024 119.914 0.154 0.000 2.323 63 V HA -0.306 3.814 4.120 -0.001 0.000 0.244 63 V C 1.729 177.770 176.094 -0.088 0.000 1.041 63 V CA 1.682 63.833 62.300 -0.249 0.000 1.025 63 V CB -0.754 30.841 31.823 -0.380 0.000 0.656 63 V HN 0.334 nan 8.190 nan 0.000 0.451 64 Y N 0.627 120.888 120.300 -0.063 0.000 2.165 64 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 64 Y C 2.373 178.292 175.900 0.032 0.000 1.155 64 Y CA 2.013 60.110 58.100 -0.005 0.000 1.164 64 Y CB -0.614 37.849 38.460 0.004 0.000 0.978 64 Y HN 0.382 nan 8.280 nan 0.000 0.513 65 D N -0.420 120.107 120.400 0.212 0.000 2.123 65 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 65 D C 2.010 178.382 176.300 0.119 0.000 0.976 65 D CA 0.915 55.000 54.000 0.141 0.000 0.831 65 D CB -0.203 40.661 40.800 0.107 0.000 0.974 65 D HN 0.231 nan 8.370 nan 0.000 0.469 66 L N 0.259 121.567 121.223 0.140 0.000 2.083 66 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 66 L C 2.487 179.483 176.870 0.211 0.000 1.083 66 L CA 0.847 55.806 54.840 0.199 0.000 0.752 66 L CB -0.328 41.937 42.059 0.344 0.000 0.899 66 L HN 0.090 nan 8.230 nan 0.000 0.433 67 E N 0.223 120.540 120.200 0.194 0.000 2.016 67 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 67 E C 2.335 178.987 176.600 0.086 0.000 0.985 67 E CA 1.167 57.659 56.400 0.152 0.000 0.802 67 E CB -0.158 29.590 29.700 0.079 0.000 0.762 67 E HN 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