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 2zqk_1_C DATA FIRST_RESID 5 DATA SEQUENCE SATETATRDQ LTKEAFQNPD NQKVNIDELG NAIPSGVLKD DVVANIEEQA DATA SEQUENCE KAAGEEAKQQ AIEN 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 0.000 174.602 174.600 0.003 0.000 1.055 5 S CA 0.000 58.202 58.200 0.003 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 A N 0.596 123.417 122.820 0.002 0.000 2.172 6 A HA 0.133 4.453 4.320 0.000 0.000 0.216 6 A C 1.942 179.527 177.584 0.002 0.000 1.154 6 A CA 2.061 54.099 52.037 0.002 0.000 0.701 6 A CB -1.061 17.939 19.000 0.001 0.000 0.789 6 A HN 1.032 nan 8.150 nan 0.000 0.465 7 T N -0.999 113.557 114.554 0.002 0.000 2.978 7 T HA -0.067 4.283 4.350 0.000 0.000 0.262 7 T C 1.740 176.442 174.700 0.004 0.000 1.063 7 T CA 1.323 63.425 62.100 0.003 0.000 1.140 7 T CB -0.199 68.671 68.868 0.003 0.000 0.886 7 T HN 0.691 nan 8.240 nan 0.000 0.470 8 E N -0.206 119.997 120.200 0.004 0.000 2.338 8 E HA -0.094 4.256 4.350 0.000 0.000 0.197 8 E C 1.708 178.312 176.600 0.007 0.000 1.007 8 E CA 1.088 57.491 56.400 0.006 0.000 0.849 8 E CB 0.016 29.719 29.700 0.006 0.000 0.774 8 E HN 0.430 nan 8.360 nan 0.000 0.506 9 T N 0.402 114.959 114.554 0.005 0.000 2.643 9 T HA -0.075 4.275 4.350 0.000 0.000 0.256 9 T C 1.900 176.603 174.700 0.005 0.000 1.061 9 T CA 1.432 63.535 62.100 0.005 0.000 1.163 9 T CB -0.452 68.417 68.868 0.002 0.000 0.865 9 T HN 0.349 nan 8.240 nan 0.000 0.407 10 A N 0.816 123.639 122.820 0.004 0.000 1.917 10 A HA -0.202 4.118 4.320 0.000 0.000 0.219 10 A C 2.499 180.087 177.584 0.007 0.000 1.182 10 A CA 2.590 54.629 52.037 0.003 0.000 0.633 10 A CB -1.402 17.600 19.000 0.002 0.000 0.819 10 A HN 0.510 nan 8.150 nan 0.000 0.448 11 T N -1.617 112.942 114.554 0.008 0.000 2.867 11 T HA -0.121 4.229 4.350 0.000 0.000 0.268 11 T C 2.079 176.788 174.700 0.015 0.000 1.057 11 T CA 1.631 63.737 62.100 0.010 0.000 1.136 11 T CB -0.229 68.645 68.868 0.009 0.000 0.874 11 T HN 0.615 nan 8.240 nan 0.000 0.466 12 R N -0.019 120.490 120.500 0.015 0.000 2.062 12 R HA -0.021 4.319 4.340 0.000 0.000 0.226 12 R C 1.891 178.207 176.300 0.027 0.000 1.125 12 R CA 1.795 57.908 56.100 0.021 0.000 0.966 12 R CB -0.298 30.013 30.300 0.019 0.000 0.861 12 R HN 0.263 nan 8.270 nan 0.000 0.433 13 D N 0.277 120.688 120.400 0.019 0.000 2.178 13 D HA -0.201 4.439 4.640 0.000 0.000 0.201 13 D C 1.777 178.088 176.300 0.018 0.000 0.980 13 D CA 1.184 55.193 54.000 0.015 0.000 0.842 13 D CB 0.002 40.803 40.800 0.001 0.000 0.948 13 D HN 0.396 nan 8.370 nan 0.000 0.472 14 Q N -0.037 119.774 119.800 0.018 0.000 2.061 14 Q HA -0.007 4.333 4.340 0.000 0.000 0.195 14 Q C 2.129 178.150 176.000 0.035 0.000 0.967 14 Q CA 0.430 56.245 55.803 0.020 0.000 0.829 14 Q CB -0.097 28.650 28.738 0.014 0.000 0.900 14 Q HN 0.246 nan 8.270 nan 0.000 0.450 15 L N 0.561 121.805 121.223 0.035 0.000 2.189 15 L HA -0.223 4.117 4.340 0.000 0.000 0.214 15 L C 2.203 179.112 176.870 0.065 0.000 1.097 15 L CA 1.428 56.292 54.840 0.040 0.000 0.764 15 L CB -0.347 41.731 42.059 0.031 0.000 0.900 15 L HN 0.364 nan 8.230 nan 0.000 0.436 16 T N -1.307 113.298 114.554 0.085 0.000 2.814 16 T HA -0.140 4.210 4.350 0.000 0.000 0.254 16 T C 1.914 176.744 174.700 0.216 0.000 1.037 16 T CA 0.665 62.860 62.100 0.158 0.000 1.143 16 T CB -0.027 68.939 68.868 0.163 0.000 0.866 16 T HN 0.207 nan 8.240 nan 0.000 0.431 17 K N 1.320 121.782 120.400 0.104 0.000 2.173 17 K HA -0.221 4.099 4.320 0.000 0.000 0.207 17 K C 1.743 178.404 176.600 0.101 0.000 1.046 17 K CA 1.592 57.909 56.287 0.049 0.000 0.929 17 K CB -0.064 32.435 32.500 -0.002 0.000 0.720 17 K HN 0.463 nan 8.250 nan 0.000 0.453 18 E N -0.519 119.741 120.200 0.100 0.000 2.190 18 E HA -0.037 4.313 4.350 0.000 0.000 0.191 18 E C 1.951 178.616 176.600 0.108 0.000 0.978 18 E CA 0.537 56.988 56.400 0.085 0.000 0.839 18 E CB 0.030 29.762 29.700 0.053 0.000 0.787 18 E HN 0.397 nan 8.360 nan 0.000 0.473 19 A N 0.939 123.838 122.820 0.131 0.000 1.933 19 A HA -0.169 4.151 4.320 0.000 0.000 0.218 19 A C 1.785 179.407 177.584 0.064 0.000 1.175 19 A CA 1.106 53.190 52.037 0.077 0.000 0.628 19 A CB -0.653 18.374 19.000 0.046 0.000 0.814 19 A HN 0.147 nan 8.150 nan 0.000 0.444 20 F N -0.502 119.448 119.950 -0.000 0.000 2.186 20 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 20 F C 2.517 178.317 175.800 -0.000 0.000 1.090 20 F CA 1.676 59.676 58.000 -0.000 0.000 1.307 20 F CB -0.561 38.439 39.000 -0.000 0.000 1.019 20 F HN 0.199 nan 8.300 nan 0.000 0.489 21 Q N 0.104 120.017 119.800 0.189 0.000 2.248 21 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 21 Q C 0.636 176.673 176.000 0.061 0.000 0.984 21 Q CA 0.931 56.796 55.803 0.102 0.000 0.875 21 Q CB -0.347 28.434 28.738 0.072 0.000 0.910 21 Q HN 0.088 nan 8.270 nan 0.000 0.433 22 N N -0.189 118.536 118.700 0.041 0.000 2.558 22 N HA 0.096 4.836 4.740 0.000 0.000 0.233 22 N C -2.308 173.194 175.510 -0.013 0.000 1.038 22 N CA -1.768 51.288 53.050 0.009 0.000 0.934 22 N CB 1.199 39.685 38.487 -0.001 0.000 1.175 22 N HN -0.078 nan 8.380 nan 0.000 0.512 23 P HA -0.133 nan 4.420 nan 0.000 0.219 23 P C 0.320 177.600 177.300 -0.034 0.000 1.145 23 P CA 1.145 64.236 63.100 -0.014 0.000 0.813 23 P CB 0.362 32.062 31.700 -0.000 0.000 0.771 24 D N -1.898 118.482 120.400 -0.033 0.000 2.347 24 D HA -0.036 4.604 4.640 0.000 0.000 0.215 24 D C 1.355 177.620 176.300 -0.058 0.000 0.976 24 D CA 0.631 54.609 54.000 -0.037 0.000 0.884 24 D CB -0.272 40.513 40.800 -0.026 0.000 0.915 24 D HN 0.274 nan 8.370 nan 0.000 0.526 25 N N 0.756 119.406 118.700 -0.083 0.000 2.336 25 N HA -0.033 4.707 4.740 0.000 0.000 0.177 25 N C 0.786 176.195 175.510 -0.169 0.000 1.018 25 N CA 0.228 53.206 53.050 -0.119 0.000 0.878 25 N CB 0.218 38.623 38.487 -0.138 0.000 0.997 25 N HN 0.331 nan 8.380 nan 0.000 0.433 26 Q N 1.039 120.719 119.800 -0.200 0.000 2.474 26 Q HA 0.119 4.459 4.340 0.000 0.000 0.256 26 Q C 0.029 175.952 176.000 -0.128 0.000 1.048 26 Q CA 0.605 56.274 55.803 -0.224 0.000 0.922 26 Q CB 0.990 29.618 28.738 -0.183 0.000 1.288 26 Q HN 0.068 nan 8.270 nan 0.000 0.484 27 K N 0.170 120.503 120.400 -0.110 0.000 2.132 27 K HA 0.650 4.970 4.320 0.000 0.000 0.241 27 K C -0.953 175.623 176.600 -0.040 0.000 1.000 27 K CA -0.578 55.672 56.287 -0.062 0.000 0.911 27 K CB 1.565 34.036 32.500 -0.049 0.000 1.093 27 K HN 0.307 nan 8.250 nan 0.000 0.460 28 V N 0.493 120.392 119.914 -0.024 0.000 3.226 28 V HA 0.327 4.447 4.120 0.000 0.000 0.304 28 V C -1.931 174.160 176.094 -0.006 0.000 1.336 28 V CA -0.850 61.442 62.300 -0.012 0.000 1.066 28 V CB 2.560 34.375 31.823 -0.012 0.000 1.087 28 V HN 0.781 nan 8.190 nan 0.000 0.451 29 N N 3.276 121.976 118.700 -0.000 0.000 2.776 29 N HA 0.452 5.192 4.740 0.000 0.000 0.245 29 N C -0.744 174.767 175.510 0.001 0.000 1.121 29 N CA -0.108 52.943 53.050 0.001 0.000 0.852 29 N CB 1.238 39.727 38.487 0.005 0.000 1.142 29 N HN 0.549 nan 8.380 nan 0.000 0.514 30 I N 1.849 122.418 120.570 -0.001 0.000 2.505 30 I HA -0.053 4.117 4.170 0.000 0.000 0.287 30 I C 0.508 176.625 176.117 -0.000 0.000 1.104 30 I CA -0.252 61.048 61.300 -0.001 0.000 1.387 30 I CB 0.134 38.133 38.000 -0.003 0.000 1.404 30 I HN 0.358 nan 8.210 nan 0.000 0.528 31 D N 5.675 126.075 120.400 0.001 0.000 2.294 31 D HA 0.062 4.702 4.640 0.000 0.000 0.250 31 D C 1.119 177.419 176.300 0.001 0.000 1.058 31 D CA -0.707 53.293 54.000 0.001 0.000 0.950 31 D CB 0.697 41.498 40.800 0.002 0.000 1.158 31 D HN 0.538 nan 8.370 nan 0.000 0.453 32 E N 1.160 121.361 120.200 0.001 0.000 2.253 32 E HA -0.262 4.088 4.350 0.000 0.000 0.202 32 E C 1.688 178.288 176.600 0.000 0.000 1.014 32 E CA 0.965 57.365 56.400 0.000 0.000 0.823 32 E CB -0.552 29.148 29.700 0.000 0.000 0.736 32 E HN 0.648 nan 8.360 nan 0.000 0.478 33 L N -0.197 121.027 121.223 0.001 0.000 2.478 33 L HA 0.051 4.391 4.340 0.000 0.000 0.223 33 L C 1.383 178.254 176.870 0.001 0.000 1.140 33 L CA 0.964 55.804 54.840 0.001 0.000 0.842 33 L CB -0.159 41.901 42.059 0.001 0.000 0.953 33 L HN 0.470 nan 8.230 nan 0.000 0.452 34 G N -0.691 108.110 108.800 0.001 0.000 2.179 34 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 34 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 34 G C -0.023 174.878 174.900 0.001 0.000 0.990 34 G CA -0.165 44.935 45.100 0.000 0.000 0.646 34 G HN 0.357 nan 8.290 nan 0.000 0.517 35 N N 1.043 119.744 118.700 0.001 0.000 2.520 35 N HA 0.515 5.255 4.740 0.000 0.000 0.273 35 N C 0.250 175.761 175.510 0.002 0.000 1.155 35 N CA 0.797 53.848 53.050 0.002 0.000 0.967 35 N CB 1.468 39.957 38.487 0.003 0.000 1.092 35 N HN 0.690 nan 8.380 nan 0.000 0.457 36 A N 3.726 126.547 122.820 0.002 0.000 2.540 36 A HA 0.406 4.726 4.320 0.000 0.000 0.340 36 A C 0.264 177.850 177.584 0.005 0.000 1.424 36 A CA -0.644 51.394 52.037 0.001 0.000 0.940 36 A CB -0.444 18.556 19.000 -0.001 0.000 1.149 36 A HN 0.642 nan 8.150 nan 0.000 0.505 37 I N 3.986 124.561 120.570 0.007 0.000 2.371 37 I HA 0.245 4.415 4.170 0.000 0.000 0.290 37 I C -1.756 174.370 176.117 0.015 0.000 1.028 37 I CA -2.040 59.267 61.300 0.012 0.000 1.345 37 I CB 1.128 39.135 38.000 0.012 0.000 1.407 37 I HN 0.428 nan 8.210 nan 0.000 0.501 38 P HA -0.144 nan 4.420 nan 0.000 0.263 38 P C 0.381 177.702 177.300 0.035 0.000 1.162 38 P CA 0.463 63.583 63.100 0.034 0.000 0.758 38 P CB 0.891 32.628 31.700 0.061 0.000 0.773 39 S N 2.205 117.921 115.700 0.027 0.000 2.406 39 S HA 0.127 4.597 4.470 0.000 0.000 0.224 39 S C 1.606 176.242 174.600 0.059 0.000 1.030 39 S CA 1.452 59.668 58.200 0.026 0.000 0.958 39 S CB -0.815 62.385 63.200 -0.001 0.000 0.811 39 S HN 0.816 nan 8.310 nan 0.000 0.489 40 G N -0.427 108.439 108.800 0.109 0.000 2.232 40 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 40 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 40 G C 0.022 175.078 174.900 0.260 0.000 0.996 40 G CA 0.107 45.328 45.100 0.202 0.000 0.626 40 G HN 0.640 nan 8.290 nan 0.000 0.509 41 V N 2.066 122.039 119.914 0.098 0.000 2.604 41 V HA 0.657 4.777 4.120 0.000 0.000 0.305 41 V C 0.595 176.601 176.094 -0.147 0.000 1.043 41 V CA -0.904 61.419 62.300 0.038 0.000 0.888 41 V CB 1.878 33.720 31.823 0.032 0.000 0.995 41 V HN 0.333 nan 8.190 nan 0.000 0.429 42 L N 3.338 124.412 121.223 -0.248 0.000 2.371 42 L HA 0.403 4.743 4.340 0.000 0.000 0.272 42 L C 0.601 177.382 176.870 -0.148 0.000 1.124 42 L CA -0.616 54.035 54.840 -0.315 0.000 0.816 42 L CB 0.489 42.331 42.059 -0.362 0.000 1.129 42 L HN 0.571 nan 8.230 nan 0.000 0.448 43 K N 2.230 122.552 120.400 -0.129 0.000 2.543 43 K HA -0.100 4.220 4.320 0.000 0.000 0.279 43 K C 0.816 177.383 176.600 -0.056 0.000 1.001 43 K CA 0.059 56.300 56.287 -0.076 0.000 1.088 43 K CB 0.306 32.765 32.500 -0.068 0.000 0.863 43 K HN 0.612 nan 8.250 nan 0.000 0.488 44 D N 1.930 122.308 120.400 -0.036 0.000 2.393 44 D HA -0.222 4.418 4.640 0.000 0.000 0.220 44 D C 0.700 176.987 176.300 -0.021 0.000 0.974 44 D CA 1.021 55.007 54.000 -0.023 0.000 0.931 44 D CB 0.023 40.814 40.800 -0.015 0.000 0.889 44 D HN 0.519 nan 8.370 nan 0.000 0.512 45 D N -0.575 119.809 120.400 -0.027 0.000 2.349 45 D HA 0.001 4.641 4.640 0.000 0.000 0.224 45 D C 1.482 177.767 176.300 -0.024 0.000 1.029 45 D CA 0.165 54.151 54.000 -0.023 0.000 0.879 45 D CB 0.511 41.297 40.800 -0.024 0.000 0.906 45 D HN 0.089 nan 8.370 nan 0.000 0.528 46 V N -1.103 118.792 119.914 -0.032 0.000 3.539 46 V HA 0.025 4.145 4.120 0.000 0.000 0.262 46 V C 2.196 178.279 176.094 -0.018 0.000 1.381 46 V CA 0.134 62.416 62.300 -0.031 0.000 1.060 46 V CB 0.811 32.602 31.823 -0.053 0.000 0.842 46 V HN -0.008 nan 8.190 nan 0.000 0.445 47 V N 1.312 121.216 119.914 -0.017 0.000 2.332 47 V HA -0.259 3.861 4.120 0.000 0.000 0.248 47 V C 2.731 178.828 176.094 0.006 0.000 1.055 47 V CA 2.494 64.795 62.300 0.001 0.000 1.038 47 V CB -1.004 30.821 31.823 0.004 0.000 0.651 47 V HN 0.555 nan 8.190 nan 0.000 0.450 48 A N 0.319 123.139 122.820 0.000 0.000 1.874 48 A HA -0.169 4.151 4.320 0.000 0.000 0.214 48 A C 1.979 179.565 177.584 0.002 0.000 1.189 48 A CA 1.665 53.703 52.037 0.002 0.000 0.615 48 A CB -0.741 18.258 19.000 -0.001 0.000 0.830 48 A HN 0.539 nan 8.150 nan 0.000 0.443 49 N N -0.505 118.194 118.700 -0.001 0.000 2.626 49 N HA 0.036 4.776 4.740 0.000 0.000 0.193 49 N C 0.881 176.394 175.510 0.004 0.000 1.213 49 N CA 0.743 53.793 53.050 -0.000 0.000 0.914 49 N CB -0.274 38.210 38.487 -0.005 0.000 0.994 49 N HN 0.575 nan 8.380 nan 0.000 0.447 50 I N -1.747 118.828 120.570 0.008 0.000 4.338 50 I HA 0.096 4.266 4.170 0.000 0.000 0.315 50 I C 1.403 177.531 176.117 0.017 0.000 1.262 50 I CA 0.042 61.352 61.300 0.016 0.000 1.298 50 I CB 0.297 38.312 38.000 0.025 0.000 1.257 50 I HN -0.027 nan 8.210 nan 0.000 0.444 51 E N 1.355 121.564 120.200 0.015 0.000 2.299 51 E HA -0.169 4.181 4.350 0.000 0.000 0.193 51 E C 1.964 178.570 176.600 0.010 0.000 0.998 51 E CA 0.906 57.315 56.400 0.014 0.000 0.851 51 E CB 0.180 29.888 29.700 0.014 0.000 0.795 51 E HN 0.188 nan 8.360 nan 0.000 0.492 52 E N 0.484 120.689 120.200 0.008 0.000 2.112 52 E HA -0.118 4.232 4.350 0.000 0.000 0.190 52 E C 1.259 177.863 176.600 0.006 0.000 0.979 52 E CA 0.953 57.356 56.400 0.006 0.000 0.814 52 E CB 0.105 29.808 29.700 0.004 0.000 0.762 52 E HN 0.405 nan 8.360 nan 0.000 0.460 53 Q N -0.709 119.096 119.800 0.008 0.000 2.403 53 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 53 Q C 1.541 177.546 176.000 0.009 0.000 0.932 53 Q CA 0.392 56.200 55.803 0.008 0.000 0.945 53 Q CB 0.526 29.269 28.738 0.008 0.000 1.045 53 Q HN 0.193 nan 8.270 nan 0.000 0.511 54 A N 0.961 123.787 122.820 0.010 0.000 1.975 54 A HA -0.087 4.233 4.320 0.000 0.000 0.215 54 A C 1.958 179.547 177.584 0.008 0.000 1.170 54 A CA 0.877 52.920 52.037 0.011 0.000 0.656 54 A CB 0.028 19.036 19.000 0.013 0.000 0.821 54 A HN 0.094 nan 8.150 nan 0.000 0.449 55 K N -0.316 120.089 120.400 0.007 0.000 2.067 55 K HA 0.127 4.447 4.320 0.000 0.000 0.203 55 K C 1.967 178.570 176.600 0.005 0.000 1.048 55 K CA 0.824 57.115 56.287 0.006 0.000 0.954 55 K CB -0.209 32.294 32.500 0.005 0.000 0.737 55 K HN 0.320 nan 8.250 nan 0.000 0.444 56 A N 0.514 123.337 122.820 0.005 0.000 2.234 56 A HA -0.056 4.264 4.320 0.000 0.000 0.216 56 A C 1.832 179.419 177.584 0.004 0.000 1.167 56 A CA 1.606 53.645 52.037 0.004 0.000 0.698 56 A CB -0.451 18.551 19.000 0.004 0.000 0.779 56 A HN 0.413 nan 8.150 nan 0.000 0.475 57 A N -1.656 121.167 122.820 0.005 0.000 2.303 57 A HA 0.458 4.778 4.320 0.000 0.000 0.217 57 A C 1.836 179.423 177.584 0.004 0.000 1.205 57 A CA 0.948 52.988 52.037 0.005 0.000 0.875 57 A CB -0.185 18.818 19.000 0.006 0.000 0.910 57 A HN 0.633 nan 8.150 nan 0.000 0.501 58 G N -0.757 108.046 108.800 0.004 0.000 2.939 58 G HA2 0.183 4.143 3.960 0.000 0.000 0.216 58 G HA3 0.183 4.143 3.960 0.000 0.000 0.216 58 G C 1.170 176.072 174.900 0.003 0.000 1.125 58 G CA 0.838 45.940 45.100 0.004 0.000 0.766 58 G HN 0.434 nan 8.290 nan 0.000 0.541 59 E N 1.437 121.638 120.200 0.003 0.000 2.008 59 E HA -0.068 4.282 4.350 0.000 0.000 0.191 59 E C 2.056 178.658 176.600 0.002 0.000 0.986 59 E CA 1.342 57.743 56.400 0.003 0.000 0.807 59 E CB -0.290 29.411 29.700 0.003 0.000 0.766 59 E HN 0.391 nan 8.360 nan 0.000 0.450 60 E N -0.870 119.332 120.200 0.003 0.000 2.418 60 E HA -0.044 4.306 4.350 0.000 0.000 0.197 60 E C 1.352 177.953 176.600 0.002 0.000 1.026 60 E CA 0.626 57.027 56.400 0.002 0.000 0.862 60 E CB -0.097 29.604 29.700 0.002 0.000 0.799 60 E HN 0.345 nan 8.360 nan 0.000 0.518 61 A N 0.246 123.067 122.820 0.002 0.000 2.169 61 A HA -0.010 4.310 4.320 0.000 0.000 0.212 61 A C 1.892 179.477 177.584 0.002 0.000 1.153 61 A CA 0.764 52.802 52.037 0.002 0.000 0.756 61 A CB 0.074 19.076 19.000 0.003 0.000 0.813 61 A HN 0.004 nan 8.150 nan 0.000 0.471 62 K N -1.240 119.161 120.400 0.002 0.000 2.214 62 K HA 0.132 4.452 4.320 0.000 0.000 0.210 62 K C 1.950 178.551 176.600 0.002 0.000 1.036 62 K CA 0.517 56.805 56.287 0.002 0.000 0.958 62 K CB -0.238 32.263 32.500 0.002 0.000 0.973 62 K HN 0.106 nan 8.250 nan 0.000 0.466 63 Q N 0.584 120.385 119.800 0.002 0.000 2.325 63 Q HA -0.195 4.145 4.340 0.000 0.000 0.211 63 Q C 1.682 177.683 176.000 0.001 0.000 0.988 63 Q CA 1.415 57.219 55.803 0.001 0.000 0.887 63 Q CB 0.125 28.864 28.738 0.002 0.000 0.915 63 Q HN 0.336 nan 8.270 nan 0.000 0.440 64 Q N -1.230 118.571 119.800 0.001 0.000 2.165 64 Q HA 0.119 4.459 4.340 0.000 0.000 0.197 64 Q C 1.809 177.810 176.000 0.001 0.000 0.952 64 Q CA 1.090 56.894 55.803 0.001 0.000 0.848 64 Q CB -0.143 28.596 28.738 0.001 0.000 0.931 64 Q HN 0.331 nan 8.270 nan 0.000 0.470 65 A N 0.256 123.077 122.820 0.001 0.000 2.178 65 A HA -0.116 4.204 4.320 0.000 0.000 0.218 65 A C 1.931 179.515 177.584 0.001 0.000 1.157 65 A CA 0.824 52.862 52.037 0.001 0.000 0.689 65 A CB -0.302 18.699 19.000 0.001 0.000 0.787 65 A HN 0.287 nan 8.150 nan 0.000 0.465 66 I N -0.355 120.216 120.570 0.001 0.000 2.628 66 I HA 0.012 4.182 4.170 0.000 0.000 0.255 66 I C 0.641 176.759 176.117 0.001 0.000 1.119 66 I CA 0.405 61.705 61.300 0.001 0.000 1.448 66 I CB -0.039 37.961 38.000 0.001 0.000 1.133 66 I HN 0.258 nan 8.210 nan 0.000 0.438 67 E N 2.785 122.985 120.200 0.001 0.000 1.954 67 E HA 0.019 4.369 4.350 0.000 0.000 0.272 67 E C -0.747 175.853 176.600 0.001 0.000 1.170 67 E CA 0.100 56.501 56.400 0.001 0.000 1.101 67 E CB -0.538 29.163 29.700 0.001 0.000 1.076 67 E HN 0.413 nan 8.360 nan 0.000 0.449 68 N N 0.000 118.700 118.700 0.001 0.000 1.763 68 N HA 0.000 4.740 4.740 0.000 0.000 0.220 68 N CA 0.000 53.050 53.050 0.001 0.000 0.885 68 N CB 0.000 38.487 38.487 0.001 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667