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 3jxc_1_L DATA FIRST_RESID 3 DATA SEQUENCE TQLMGERIRA RRKKLKIRQA ALGKMVGVSN VAISQWERSE TEPNGENLLA DATA SEQUENCE LSKALQCSPD YLLKGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.691 174.700 -0.015 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 4 Q N 2.527 122.315 119.800 -0.020 0.000 2.313 4 Q HA 0.430 4.767 4.340 -0.004 0.000 0.266 4 Q C -0.656 175.318 176.000 -0.043 0.000 0.989 4 Q CA -0.284 55.504 55.803 -0.026 0.000 0.890 4 Q CB 0.434 29.157 28.738 -0.026 0.000 1.200 4 Q HN 0.577 nan 8.270 nan 0.000 0.396 5 L N 4.082 125.284 121.223 -0.035 0.000 2.418 5 L HA 0.128 4.465 4.340 -0.004 0.000 0.265 5 L C 1.611 178.443 176.870 -0.062 0.000 1.143 5 L CA -0.234 54.581 54.840 -0.041 0.000 0.809 5 L CB 0.470 42.518 42.059 -0.018 0.000 1.124 5 L HN 0.863 nan 8.230 nan 0.000 0.456 6 M N 1.359 120.913 119.600 -0.077 0.000 2.106 6 M HA -0.160 4.317 4.480 -0.004 0.000 0.259 6 M C 1.779 178.049 176.300 -0.050 0.000 1.068 6 M CA 2.522 57.762 55.300 -0.101 0.000 1.100 6 M CB -0.329 32.205 32.600 -0.110 0.000 1.351 6 M HN 0.853 nan 8.290 nan 0.000 0.404 7 G N -0.168 108.629 108.800 -0.005 0.000 2.418 7 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.217 7 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.217 7 G C 1.239 176.162 174.900 0.039 0.000 1.158 7 G CA 1.073 46.201 45.100 0.046 0.000 0.771 7 G HN 0.653 nan 8.290 nan 0.000 0.545 8 E N 0.104 120.312 120.200 0.015 0.000 2.106 8 E HA -0.066 4.281 4.350 -0.004 0.000 0.192 8 E C 2.729 179.342 176.600 0.021 0.000 0.984 8 E CA 0.434 56.844 56.400 0.017 0.000 0.806 8 E CB -0.097 29.607 29.700 0.007 0.000 0.750 8 E HN 0.343 nan 8.360 nan 0.000 0.458 9 R N 0.429 120.923 120.500 -0.010 0.000 2.092 9 R HA -0.077 4.260 4.340 -0.004 0.000 0.231 9 R C 2.397 178.737 176.300 0.067 0.000 1.119 9 R CA 0.957 57.058 56.100 0.002 0.000 0.970 9 R CB -0.246 29.947 30.300 -0.179 0.000 0.864 9 R HN 0.195 nan 8.270 nan 0.000 0.440 10 I N 0.201 120.802 120.570 0.052 0.000 2.142 10 I HA -0.307 3.861 4.170 -0.004 0.000 0.240 10 I C 2.774 178.948 176.117 0.095 0.000 1.078 10 I CA 1.320 62.676 61.300 0.092 0.000 1.343 10 I CB -0.297 37.778 38.000 0.124 0.000 1.046 10 I HN 0.137 nan 8.210 nan 0.000 0.405 11 R N 1.146 121.694 120.500 0.079 0.000 2.073 11 R HA -0.192 4.145 4.340 -0.004 0.000 0.234 11 R C 2.379 178.715 176.300 0.060 0.000 1.134 11 R CA 1.706 57.844 56.100 0.065 0.000 0.952 11 R CB -0.306 30.024 30.300 0.051 0.000 0.850 11 R HN 0.371 nan 8.270 nan 0.000 0.433 12 A N 0.723 123.582 122.820 0.064 0.000 1.908 12 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 12 A C 2.176 179.801 177.584 0.069 0.000 1.181 12 A CA 1.631 53.706 52.037 0.064 0.000 0.627 12 A CB -0.489 18.556 19.000 0.074 0.000 0.818 12 A HN 0.265 nan 8.150 nan 0.000 0.445 13 R N -0.296 120.258 120.500 0.090 0.000 2.075 13 R HA -0.057 4.280 4.340 -0.004 0.000 0.232 13 R C 2.349 178.686 176.300 0.062 0.000 1.126 13 R CA 1.811 57.961 56.100 0.083 0.000 0.963 13 R CB -0.527 29.844 30.300 0.118 0.000 0.858 13 R HN 0.595 nan 8.270 nan 0.000 0.435 14 R N 0.327 120.867 120.500 0.066 0.000 2.083 14 R HA -0.129 4.208 4.340 -0.004 0.000 0.237 14 R C 1.559 177.883 176.300 0.039 0.000 1.137 14 R CA 1.676 57.808 56.100 0.054 0.000 0.951 14 R CB -0.048 30.287 30.300 0.058 0.000 0.851 14 R HN 0.046 nan 8.270 nan 0.000 0.434 15 K N 0.571 120.994 120.400 0.038 0.000 2.097 15 K HA -0.150 4.168 4.320 -0.004 0.000 0.206 15 K C 1.994 178.608 176.600 0.024 0.000 1.049 15 K CA 1.087 57.391 56.287 0.028 0.000 0.933 15 K CB -0.210 32.306 32.500 0.028 0.000 0.717 15 K HN 0.011 nan 8.250 nan 0.000 0.442 16 K N 1.141 121.558 120.400 0.027 0.000 2.103 16 K HA -0.025 4.293 4.320 -0.004 0.000 0.207 16 K C 1.852 178.463 176.600 0.017 0.000 1.048 16 K CA 0.825 57.124 56.287 0.020 0.000 0.930 16 K CB -0.201 32.311 32.500 0.020 0.000 0.716 16 K HN 0.026 nan 8.250 nan 0.000 0.444 17 L N 0.575 121.811 121.223 0.021 0.000 2.492 17 L HA 0.036 4.374 4.340 -0.004 0.000 0.223 17 L C 0.059 176.938 176.870 0.016 0.000 1.132 17 L CA 0.862 55.713 54.840 0.018 0.000 0.850 17 L CB -0.633 41.441 42.059 0.024 0.000 0.966 17 L HN 0.322 nan 8.230 nan 0.000 0.454 18 K N 0.939 121.349 120.400 0.016 0.000 3.125 18 K HA -0.183 4.134 4.320 -0.004 0.000 0.268 18 K C 0.027 176.634 176.600 0.012 0.000 1.078 18 K CA 0.529 56.824 56.287 0.013 0.000 0.775 18 K CB -1.997 30.509 32.500 0.010 0.000 1.253 18 K HN 0.482 nan 8.250 nan 0.000 0.486 19 I N -2.488 118.091 120.570 0.015 0.000 2.797 19 I HA 0.518 4.685 4.170 -0.004 0.000 0.307 19 I C 0.568 176.692 176.117 0.012 0.000 1.033 19 I CA -1.517 59.791 61.300 0.013 0.000 1.071 19 I CB 1.656 39.665 38.000 0.016 0.000 1.255 19 I HN 0.106 nan 8.210 nan 0.000 0.445 20 R N 2.992 123.496 120.500 0.006 0.000 2.649 20 R HA 0.321 4.659 4.340 -0.004 0.000 0.270 20 R C 0.257 176.555 176.300 -0.002 0.000 1.105 20 R CA -0.530 55.570 56.100 0.001 0.000 1.193 20 R CB 0.655 30.952 30.300 -0.004 0.000 1.120 20 R HN 0.748 nan 8.270 nan 0.000 0.561 21 Q N 0.196 119.989 119.800 -0.012 0.000 2.084 21 Q HA -0.166 4.171 4.340 -0.004 0.000 0.202 21 Q C 2.211 178.190 176.000 -0.035 0.000 0.978 21 Q CA 1.963 57.751 55.803 -0.025 0.000 0.844 21 Q CB -0.223 28.489 28.738 -0.042 0.000 0.898 21 Q HN 0.828 nan 8.270 nan 0.000 0.426 22 A N 1.114 123.914 122.820 -0.033 0.000 1.933 22 A HA -0.152 4.165 4.320 -0.004 0.000 0.218 22 A C 2.273 179.845 177.584 -0.020 0.000 1.175 22 A CA 1.637 53.654 52.037 -0.034 0.000 0.628 22 A CB -0.719 18.264 19.000 -0.028 0.000 0.814 22 A HN 0.404 nan 8.150 nan 0.000 0.444 23 A N -0.615 122.200 122.820 -0.010 0.000 1.898 23 A HA 0.021 4.338 4.320 -0.004 0.000 0.216 23 A C 2.111 179.700 177.584 0.008 0.000 1.181 23 A CA 1.640 53.677 52.037 0.000 0.000 0.620 23 A CB -0.587 18.415 19.000 0.004 0.000 0.819 23 A HN 0.648 nan 8.150 nan 0.000 0.442 24 L N 0.291 121.521 121.223 0.012 0.000 2.046 24 L HA -0.020 4.317 4.340 -0.004 0.000 0.208 24 L C 2.401 179.288 176.870 0.028 0.000 1.077 24 L CA 2.306 57.165 54.840 0.032 0.000 0.747 24 L CB -1.168 40.919 42.059 0.047 0.000 0.896 24 L HN 0.309 nan 8.230 nan 0.000 0.432 25 G N -0.722 108.072 108.800 -0.011 0.000 2.469 25 G HA2 -0.403 3.555 3.960 -0.004 0.000 0.219 25 G HA3 -0.403 3.555 3.960 -0.004 0.000 0.219 25 G C 1.695 176.592 174.900 -0.005 0.000 1.150 25 G CA 1.091 46.170 45.100 -0.035 0.000 0.763 25 G HN 0.411 nan 8.290 nan 0.000 0.561 26 K N 0.182 120.580 120.400 -0.002 0.000 2.057 26 K HA 0.034 4.351 4.320 -0.004 0.000 0.207 26 K C 2.555 179.167 176.600 0.020 0.000 1.049 26 K CA 1.343 57.633 56.287 0.006 0.000 0.931 26 K CB -0.344 32.157 32.500 0.002 0.000 0.714 26 K HN 0.361 nan 8.250 nan 0.000 0.440 27 M N -0.551 119.066 119.600 0.028 0.000 2.213 27 M HA -0.127 4.350 4.480 -0.004 0.000 0.263 27 M C 1.808 178.140 176.300 0.053 0.000 1.062 27 M CA 1.113 56.436 55.300 0.038 0.000 1.105 27 M CB 0.087 32.712 32.600 0.041 0.000 1.385 27 M HN -0.038 nan 8.290 nan 0.000 0.417 28 V N -0.870 119.087 119.914 0.072 0.000 2.825 28 V HA 0.154 4.271 4.120 -0.004 0.000 0.246 28 V C 1.452 177.603 176.094 0.095 0.000 1.068 28 V CA 1.353 63.719 62.300 0.110 0.000 1.088 28 V CB -0.028 31.916 31.823 0.201 0.000 0.733 28 V HN 0.721 nan 8.190 nan 0.000 0.468 29 G N 0.853 109.691 108.800 0.063 0.000 2.145 29 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.176 29 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.176 29 G C -0.015 174.910 174.900 0.041 0.000 1.013 29 G CA 0.185 45.314 45.100 0.048 0.000 0.689 29 G HN 1.101 nan 8.290 nan 0.000 0.506 30 V N -2.308 117.616 119.914 0.017 0.000 3.141 30 V HA 0.973 5.090 4.120 -0.004 0.000 0.312 30 V C 0.694 176.733 176.094 -0.091 0.000 1.157 30 V CA -0.069 62.207 62.300 -0.040 0.000 1.041 30 V CB 1.493 33.264 31.823 -0.086 0.000 1.071 30 V HN 1.510 nan 8.190 nan 0.000 0.441 31 S N 1.587 117.213 115.700 -0.123 0.000 2.600 31 S HA 0.128 4.596 4.470 -0.004 0.000 0.265 31 S C 1.149 175.646 174.600 -0.172 0.000 1.325 31 S CA 0.166 58.293 58.200 -0.122 0.000 1.002 31 S CB 0.454 63.589 63.200 -0.109 0.000 0.921 31 S HN 1.192 nan 8.310 nan 0.000 0.554 32 N N 1.277 119.901 118.700 -0.127 0.000 2.205 32 N HA -0.144 4.593 4.740 -0.004 0.000 0.186 32 N C 1.453 176.862 175.510 -0.169 0.000 1.015 32 N CA 1.467 54.439 53.050 -0.130 0.000 0.862 32 N CB -1.135 37.303 38.487 -0.082 0.000 0.986 32 N HN 0.442 nan 8.380 nan 0.000 0.429 33 V N 1.628 121.446 119.914 -0.159 0.000 2.343 33 V HA -0.148 3.970 4.120 -0.004 0.000 0.247 33 V C 2.950 178.884 176.094 -0.267 0.000 1.051 33 V CA 1.691 63.893 62.300 -0.163 0.000 1.036 33 V CB -1.144 30.610 31.823 -0.116 0.000 0.654 33 V HN 0.505 nan 8.190 nan 0.000 0.451 34 A N 0.473 123.071 122.820 -0.371 0.000 1.883 34 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 34 A C 2.147 179.087 177.584 -1.073 0.000 1.186 34 A CA 1.992 53.618 52.037 -0.685 0.000 0.624 34 A CB -0.523 18.059 19.000 -0.697 0.000 0.822 34 A HN 0.408 nan 8.150 nan 0.000 0.444 35 I N -0.080 120.032 120.570 -0.764 0.000 2.163 35 I HA -0.199 3.968 4.170 -0.004 0.000 0.243 35 I C 2.772 178.745 176.117 -0.239 0.000 1.085 35 I CA 1.956 62.961 61.300 -0.492 0.000 1.347 35 I CB -1.626 36.241 38.000 -0.222 0.000 1.044 35 I HN 0.439 nan 8.210 nan 0.000 0.408 36 S N 0.391 115.974 115.700 -0.195 0.000 2.365 36 S HA -0.271 4.197 4.470 -0.004 0.000 0.225 36 S C 2.011 176.568 174.600 -0.072 0.000 1.039 36 S CA 1.780 59.922 58.200 -0.097 0.000 1.033 36 S CB -0.153 62.995 63.200 -0.088 0.000 0.887 36 S HN 0.518 nan 8.310 nan 0.000 0.447 37 Q N -0.634 119.083 119.800 -0.139 0.000 2.096 37 Q HA -0.127 4.211 4.340 -0.004 0.000 0.204 37 Q C 2.083 178.145 176.000 0.104 0.000 0.982 37 Q CA 1.826 57.598 55.803 -0.052 0.000 0.850 37 Q CB -0.273 28.409 28.738 -0.094 0.000 0.901 37 Q HN 0.677 nan 8.270 nan 0.000 0.422 38 W N 1.217 122.514 121.300 -0.004 0.000 2.379 38 W HA -0.097 4.564 4.660 0.001 0.000 0.307 38 W C 1.835 178.350 176.519 -0.007 0.000 1.200 38 W CA 0.764 58.106 57.345 -0.006 0.000 1.297 38 W CB -0.856 28.601 29.460 -0.004 0.000 1.140 38 W HN 0.283 nan 8.180 nan 0.000 0.507 39 E N -0.005 120.326 120.200 0.218 0.000 2.110 39 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 39 E C 1.885 178.535 176.600 0.082 0.000 0.988 39 E CA 1.111 57.586 56.400 0.126 0.000 0.804 39 E CB -0.307 29.442 29.700 0.081 0.000 0.745 39 E HN 0.267 nan 8.360 nan 0.000 0.458 40 R N 0.088 120.630 120.500 0.070 0.000 2.320 40 R HA 0.127 4.464 4.340 -0.004 0.000 0.211 40 R C 0.336 176.667 176.300 0.052 0.000 0.931 40 R CA 0.130 56.258 56.100 0.047 0.000 1.071 40 R CB 0.405 30.722 30.300 0.028 0.000 1.025 40 R HN -0.066 nan 8.270 nan 0.000 0.495 41 S N 0.473 116.220 115.700 0.078 0.000 3.521 41 S HA -0.234 4.234 4.470 -0.004 0.000 0.328 41 S C 1.037 175.676 174.600 0.065 0.000 1.165 41 S CA 1.272 59.513 58.200 0.069 0.000 0.941 41 S CB -1.150 62.072 63.200 0.036 0.000 0.951 41 S HN 0.650 nan 8.310 nan 0.000 0.539 42 E N 1.179 121.425 120.200 0.075 0.000 2.106 42 E HA -0.095 4.252 4.350 -0.004 0.000 0.192 42 E C 1.021 177.672 176.600 0.085 0.000 0.984 42 E CA 1.483 57.920 56.400 0.062 0.000 0.806 42 E CB 0.252 29.980 29.700 0.046 0.000 0.750 42 E HN 0.832 nan 8.360 nan 0.000 0.458 43 T N -2.673 111.971 114.554 0.149 0.000 2.812 43 T HA 0.467 4.814 4.350 -0.004 0.000 0.294 43 T C -0.830 173.995 174.700 0.208 0.000 1.159 43 T CA -1.099 61.108 62.100 0.178 0.000 1.008 43 T CB 1.953 70.961 68.868 0.234 0.000 1.289 43 T HN -0.039 nan 8.240 nan 0.000 0.514 44 E N 1.264 121.518 120.200 0.089 0.000 2.227 44 E HA 0.518 4.866 4.350 -0.004 0.000 0.268 44 E C -2.641 173.778 176.600 -0.301 0.000 0.907 44 E CA -2.515 53.807 56.400 -0.129 0.000 0.786 44 E CB 1.816 31.443 29.700 -0.122 0.000 1.191 44 E HN 0.497 nan 8.360 nan 0.000 0.411 45 P HA -0.031 nan 4.420 nan 0.000 0.268 45 P C -0.691 176.420 177.300 -0.315 0.000 1.205 45 P CA -0.251 62.343 63.100 -0.844 0.000 0.771 45 P CB 0.416 31.233 31.700 -1.473 0.000 0.858 46 N N 0.946 119.574 118.700 -0.119 0.000 2.285 46 N HA 0.029 4.766 4.740 -0.004 0.000 0.262 46 N C 1.622 177.081 175.510 -0.084 0.000 1.299 46 N CA 0.297 53.312 53.050 -0.058 0.000 0.930 46 N CB -1.040 37.455 38.487 0.013 0.000 1.157 46 N HN 0.388 nan 8.380 nan 0.000 0.532 47 G N -0.798 107.973 108.800 -0.049 0.000 2.433 47 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.216 47 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.216 47 G C 1.150 176.025 174.900 -0.042 0.000 1.186 47 G CA 0.979 46.049 45.100 -0.049 0.000 0.779 47 G HN 0.827 nan 8.290 nan 0.000 0.543 48 E N 0.502 120.692 120.200 -0.017 0.000 2.085 48 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 48 E C 2.277 178.879 176.600 0.002 0.000 0.994 48 E CA 1.271 57.671 56.400 0.000 0.000 0.801 48 E CB -0.075 29.636 29.700 0.019 0.000 0.743 48 E HN 0.308 nan 8.360 nan 0.000 0.453 49 N N 0.544 119.245 118.700 0.001 0.000 2.216 49 N HA -0.126 4.611 4.740 -0.004 0.000 0.183 49 N C 1.811 177.249 175.510 -0.121 0.000 1.017 49 N CA 0.595 53.657 53.050 0.019 0.000 0.861 49 N CB -0.331 38.239 38.487 0.139 0.000 0.986 49 N HN 0.199 nan 8.380 nan 0.000 0.428 50 L N 0.933 122.037 121.223 -0.198 0.000 2.046 50 L HA -0.018 4.319 4.340 -0.004 0.000 0.208 50 L C 1.850 178.653 176.870 -0.113 0.000 1.077 50 L CA 1.356 56.057 54.840 -0.232 0.000 0.747 50 L CB -0.555 41.378 42.059 -0.210 0.000 0.896 50 L HN 0.078 nan 8.230 nan 0.000 0.432 51 L N -0.485 120.699 121.223 -0.065 0.000 2.056 51 L HA -0.094 4.243 4.340 -0.004 0.000 0.207 51 L C 2.697 179.563 176.870 -0.006 0.000 1.078 51 L CA 1.708 56.531 54.840 -0.029 0.000 0.749 51 L CB -1.708 40.339 42.059 -0.019 0.000 0.901 51 L HN 0.430 nan 8.230 nan 0.000 0.433 52 A N -0.157 122.667 122.820 0.007 0.000 1.902 52 A HA -0.231 4.086 4.320 -0.004 0.000 0.217 52 A C 2.246 179.860 177.584 0.050 0.000 1.181 52 A CA 1.593 53.652 52.037 0.036 0.000 0.623 52 A CB -0.653 18.383 19.000 0.061 0.000 0.818 52 A HN 0.349 nan 8.150 nan 0.000 0.443 53 L N 0.833 122.082 121.223 0.044 0.000 2.017 53 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 53 L C 2.769 179.665 176.870 0.045 0.000 1.073 53 L CA 2.827 57.708 54.840 0.068 0.000 0.745 53 L CB -0.730 41.332 42.059 0.006 0.000 0.894 53 L HN 0.506 nan 8.230 nan 0.000 0.432 54 S N -0.979 114.729 115.700 0.013 0.000 2.383 54 S HA -0.248 4.219 4.470 -0.004 0.000 0.229 54 S C 2.005 176.624 174.600 0.032 0.000 1.030 54 S CA 1.415 59.631 58.200 0.027 0.000 1.002 54 S CB -0.618 62.590 63.200 0.013 0.000 0.829 54 S HN 0.564 nan 8.310 nan 0.000 0.467 55 K N 1.569 121.985 120.400 0.027 0.000 2.057 55 K HA 0.173 4.491 4.320 -0.004 0.000 0.206 55 K C 2.594 179.212 176.600 0.031 0.000 1.050 55 K CA 1.043 57.345 56.287 0.025 0.000 0.935 55 K CB -0.528 31.985 32.500 0.021 0.000 0.715 55 K HN 0.488 nan 8.250 nan 0.000 0.439 56 A N 1.234 124.079 122.820 0.043 0.000 1.933 56 A HA -0.099 4.218 4.320 -0.004 0.000 0.218 56 A C 1.910 179.522 177.584 0.047 0.000 1.175 56 A CA 1.245 53.310 52.037 0.048 0.000 0.628 56 A CB -0.428 18.611 19.000 0.066 0.000 0.814 56 A HN 0.179 nan 8.150 nan 0.000 0.444 57 L N -1.383 119.872 121.223 0.054 0.000 2.592 57 L HA 0.054 4.392 4.340 -0.004 0.000 0.227 57 L C 0.226 177.118 176.870 0.036 0.000 1.127 57 L CA 0.135 55.008 54.840 0.055 0.000 0.884 57 L CB -0.247 41.860 42.059 0.080 0.000 1.065 57 L HN 0.488 nan 8.230 nan 0.000 0.457 58 Q N -0.195 119.621 119.800 0.025 0.000 2.468 58 Q HA -0.217 4.120 4.340 -0.004 0.000 0.289 58 Q C -0.259 175.738 176.000 -0.006 0.000 1.299 58 Q CA 0.607 56.414 55.803 0.007 0.000 0.838 58 Q CB -2.138 26.599 28.738 -0.002 0.000 1.195 58 Q HN 0.718 nan 8.270 nan 0.000 0.456 59 C N -3.179 116.131 119.300 0.016 0.000 3.318 59 C HA 0.876 5.334 4.460 -0.004 0.000 0.329 59 C C 0.697 175.716 174.990 0.048 0.000 1.449 59 C CA -0.365 58.660 59.018 0.013 0.000 1.397 59 C CB 1.661 29.424 27.740 0.038 0.000 1.810 59 C HN 0.497 nan 8.230 nan 0.000 0.449 60 S N 0.277 116.020 115.700 0.072 0.000 2.610 60 S HA 0.579 5.047 4.470 -0.004 0.000 0.273 60 S C -1.929 172.721 174.600 0.085 0.000 1.274 60 S CA -0.576 57.665 58.200 0.069 0.000 1.023 60 S CB 0.936 64.174 63.200 0.064 0.000 0.962 60 S HN 0.693 nan 8.310 nan 0.000 0.523 61 P HA -0.046 nan 4.420 nan 0.000 0.217 61 P C 0.402 177.699 177.300 -0.005 0.000 1.150 61 P CA 1.286 64.385 63.100 -0.002 0.000 0.832 61 P CB -0.170 31.516 31.700 -0.024 0.000 0.787 62 D N -1.701 118.709 120.400 0.017 0.000 2.123 62 D HA -0.228 4.409 4.640 -0.004 0.000 0.196 62 D C 1.842 178.154 176.300 0.021 0.000 0.992 62 D CA 0.997 55.004 54.000 0.012 0.000 0.833 62 D CB -1.020 39.796 40.800 0.027 0.000 0.954 62 D HN 0.188 nan 8.370 nan 0.000 0.455 63 Y N 1.447 121.733 120.300 -0.023 0.000 2.097 63 Y HA -0.193 4.354 4.550 -0.005 0.000 0.282 63 Y C 1.838 177.725 175.900 -0.022 0.000 1.152 63 Y CA 1.353 59.442 58.100 -0.019 0.000 1.136 63 Y CB -0.434 38.017 38.460 -0.014 0.000 0.975 63 Y HN -0.046 nan 8.280 nan 0.000 0.498 64 L N -0.488 120.623 121.223 -0.187 0.000 2.012 64 L HA -0.279 4.058 4.340 -0.004 0.000 0.210 64 L C 2.574 179.292 176.870 -0.253 0.000 1.073 64 L CA 1.609 56.291 54.840 -0.262 0.000 0.748 64 L CB -0.770 41.232 42.059 -0.095 0.000 0.891 64 L HN 0.312 nan 8.230 nan 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