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 2cjj_1_A DATA FIRST_RESID 8 DATA SEQUENCE GRPWSAKENK AFERALAVYD KDTPDRWANV ARAVEGRTPE EVKKHYEILV DATA SEQUENCE EDIKYIESGK VPF 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 8 G C 0.000 174.823 174.900 -0.128 0.000 0.946 8 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 9 R N 1.039 121.485 120.500 -0.089 0.000 2.196 9 R HA -0.097 4.259 4.340 0.027 0.000 0.244 9 R C -1.278 174.994 176.300 -0.048 0.000 1.121 9 R CA 2.102 58.161 56.100 -0.069 0.000 0.930 9 R CB -1.539 28.750 30.300 -0.017 0.000 0.890 9 R HN 0.328 nan 8.270 nan 0.000 0.435 10 P HA -0.059 nan 4.420 nan 0.000 0.271 10 P C -0.887 176.437 177.300 0.039 0.000 1.216 10 P CA 0.153 63.299 63.100 0.077 0.000 0.776 10 P CB 0.088 31.825 31.700 0.060 0.000 0.881 11 W N 1.932 123.185 121.300 -0.078 0.000 2.253 11 W HA 0.197 4.868 4.660 0.017 0.000 0.322 11 W C 1.194 177.684 176.519 -0.049 0.000 1.342 11 W CA 0.337 57.615 57.345 -0.112 0.000 1.218 11 W CB 0.014 29.346 29.460 -0.213 0.000 1.205 11 W HN 0.320 nan 8.180 nan 0.000 0.551 12 S N 1.848 117.601 115.700 0.088 0.000 2.652 12 S HA 0.587 5.073 4.470 0.027 0.000 0.270 12 S C 1.190 175.869 174.600 0.132 0.000 1.243 12 S CA -0.308 57.938 58.200 0.078 0.000 0.999 12 S CB 1.539 64.748 63.200 0.014 0.000 0.973 12 S HN 0.671 nan 8.310 nan 0.000 0.544 13 A N 1.811 124.692 122.820 0.102 0.000 1.927 13 A HA -0.210 4.126 4.320 0.027 0.000 0.220 13 A C 2.164 179.821 177.584 0.121 0.000 1.185 13 A CA 2.173 54.275 52.037 0.107 0.000 0.639 13 A CB -1.059 17.986 19.000 0.074 0.000 0.820 13 A HN 1.019 nan 8.150 nan 0.000 0.451 14 K N -0.535 119.921 120.400 0.093 0.000 2.167 14 K HA -0.032 4.304 4.320 0.027 0.000 0.203 14 K C 1.644 178.317 176.600 0.120 0.000 1.052 14 K CA 1.320 57.661 56.287 0.090 0.000 0.956 14 K CB -0.209 32.323 32.500 0.053 0.000 0.735 14 K HN 0.530 nan 8.250 nan 0.000 0.451 15 E N 0.824 121.094 120.200 0.116 0.000 2.072 15 E HA -0.186 4.180 4.350 0.027 0.000 0.191 15 E C 1.810 178.652 176.600 0.403 0.000 0.985 15 E CA 1.259 57.748 56.400 0.150 0.000 0.801 15 E CB -0.077 29.585 29.700 -0.064 0.000 0.750 15 E HN 0.367 nan 8.360 nan 0.000 0.452 16 N N 0.966 119.916 118.700 0.417 0.000 2.120 16 N HA -0.159 4.597 4.740 0.027 0.000 0.188 16 N C 1.452 177.196 175.510 0.390 0.000 1.024 16 N CA 1.259 54.570 53.050 0.435 0.000 0.852 16 N CB 0.141 38.817 38.487 0.315 0.000 1.003 16 N HN -0.000 nan 8.380 nan 0.000 0.424 17 K N -0.229 120.330 120.400 0.264 0.000 2.057 17 K HA -0.040 4.297 4.320 0.027 0.000 0.207 17 K C 2.010 178.732 176.600 0.204 0.000 1.049 17 K CA 1.169 57.574 56.287 0.198 0.000 0.931 17 K CB -0.227 32.353 32.500 0.133 0.000 0.714 17 K HN 0.242 nan 8.250 nan 0.000 0.440 18 A N 1.335 124.289 122.820 0.223 0.000 1.877 18 A HA -0.202 4.134 4.320 0.027 0.000 0.216 18 A C 2.007 179.765 177.584 0.290 0.000 1.186 18 A CA 1.356 53.521 52.037 0.213 0.000 0.620 18 A CB -0.823 18.291 19.000 0.190 0.000 0.822 18 A HN 0.376 nan 8.150 nan 0.000 0.443 19 F N 1.187 121.292 119.950 0.257 0.000 2.065 19 F HA -0.242 4.296 4.527 0.019 0.000 0.298 19 F C 2.308 178.240 175.800 0.219 0.000 1.112 19 F CA 2.417 60.591 58.000 0.290 0.000 1.212 19 F CB -0.160 39.045 39.000 0.341 0.000 0.975 19 F HN 0.276 nan 8.300 nan 0.000 0.476 20 E N 0.435 120.761 120.200 0.210 0.000 2.110 20 E HA -0.215 4.151 4.350 0.027 0.000 0.193 20 E C 2.350 178.942 176.600 -0.012 0.000 0.988 20 E CA 1.340 57.765 56.400 0.042 0.000 0.804 20 E CB -0.439 29.348 29.700 0.145 0.000 0.745 20 E HN 0.553 nan 8.360 nan 0.000 0.458 21 R N 0.496 121.017 120.500 0.035 0.000 2.096 21 R HA -0.048 4.309 4.340 0.027 0.000 0.235 21 R C 2.366 178.640 176.300 -0.043 0.000 1.127 21 R CA 1.133 57.234 56.100 0.001 0.000 0.968 21 R CB -0.315 29.999 30.300 0.024 0.000 0.861 21 R HN 0.096 nan 8.270 nan 0.000 0.440 22 A N 1.255 124.068 122.820 -0.012 0.000 1.969 22 A HA -0.090 4.246 4.320 0.027 0.000 0.218 22 A C 2.133 179.697 177.584 -0.034 0.000 1.169 22 A CA 1.006 53.055 52.037 0.019 0.000 0.635 22 A CB -0.435 18.669 19.000 0.173 0.000 0.810 22 A HN 0.175 nan 8.150 nan 0.000 0.445 23 L N -1.060 120.082 121.223 -0.135 0.000 2.201 23 L HA -0.163 4.193 4.340 0.027 0.000 0.212 23 L C 2.937 179.762 176.870 -0.075 0.000 1.105 23 L CA 0.861 55.634 54.840 -0.112 0.000 0.775 23 L CB -0.473 41.501 42.059 -0.142 0.000 0.913 23 L HN 0.467 nan 8.230 nan 0.000 0.440 24 A N -0.490 122.277 122.820 -0.089 0.000 1.903 24 A HA -0.055 4.281 4.320 0.027 0.000 0.213 24 A C 2.279 179.777 177.584 -0.143 0.000 1.185 24 A CA 0.962 52.947 52.037 -0.086 0.000 0.628 24 A CB -0.515 18.444 19.000 -0.069 0.000 0.830 24 A HN 0.131 nan 8.150 nan 0.000 0.446 25 V N -1.284 118.484 119.914 -0.244 0.000 2.358 25 V HA -0.137 3.999 4.120 0.027 0.000 0.246 25 V C 0.421 176.192 176.094 -0.539 0.000 1.047 25 V CA 1.046 63.075 62.300 -0.451 0.000 1.035 25 V CB -0.761 30.663 31.823 -0.666 0.000 0.658 25 V HN 0.564 nan 8.190 nan 0.000 0.452 26 Y N 1.378 121.627 120.300 -0.086 0.000 2.587 26 Y HA 0.418 4.984 4.550 0.028 0.000 0.328 26 Y C 0.288 176.094 175.900 -0.158 0.000 0.980 26 Y CA -2.514 55.511 58.100 -0.125 0.000 1.272 26 Y CB -0.182 38.190 38.460 -0.145 0.000 1.094 26 Y HN 0.316 nan 8.280 nan 0.000 0.503 27 D N 1.143 121.531 120.400 -0.020 0.000 2.384 27 D HA 0.002 4.658 4.640 0.027 0.000 0.244 27 D C 1.069 177.304 176.300 -0.109 0.000 1.251 27 D CA -0.500 53.465 54.000 -0.058 0.000 0.961 27 D CB 0.892 41.667 40.800 -0.042 0.000 1.116 27 D HN 0.533 nan 8.370 nan 0.000 0.484 28 K N -0.493 119.852 120.400 -0.091 0.000 2.360 28 K HA -0.151 4.185 4.320 0.027 0.000 0.201 28 K C 0.538 177.065 176.600 -0.122 0.000 1.046 28 K CA 1.262 57.478 56.287 -0.117 0.000 0.945 28 K CB -0.102 32.383 32.500 -0.024 0.000 0.750 28 K HN 0.258 nan 8.250 nan 0.000 0.464 29 D N 1.247 121.594 120.400 -0.088 0.000 2.289 29 D HA -0.034 4.622 4.640 0.027 0.000 0.207 29 D C -0.029 176.211 176.300 -0.099 0.000 0.966 29 D CA 0.588 54.543 54.000 -0.076 0.000 0.868 29 D CB -0.096 40.677 40.800 -0.045 0.000 0.943 29 D HN 0.179 nan 8.370 nan 0.000 0.514 30 T N 4.377 118.861 114.554 -0.116 0.000 2.800 30 T HA 0.064 4.430 4.350 0.027 0.000 0.283 30 T C -2.198 172.394 174.700 -0.180 0.000 0.999 30 T CA -0.688 61.338 62.100 -0.123 0.000 1.176 30 T CB 0.783 69.581 68.868 -0.117 0.000 0.973 30 T HN 0.085 nan 8.240 nan 0.000 0.519 31 P HA 0.233 nan 4.420 nan 0.000 0.278 31 P C -0.178 177.014 177.300 -0.181 0.000 1.238 31 P CA -0.319 62.696 63.100 -0.141 0.000 0.794 31 P CB 0.482 32.127 31.700 -0.090 0.000 0.955 32 D N -0.057 120.233 120.400 -0.183 0.000 2.699 32 D HA -0.189 4.467 4.640 0.027 0.000 0.239 32 D C 1.218 177.335 176.300 -0.305 0.000 1.136 32 D CA 0.577 54.465 54.000 -0.187 0.000 0.668 32 D CB -0.991 39.730 40.800 -0.133 0.000 1.060 32 D HN 0.566 nan 8.370 nan 0.000 0.429 33 R N -0.511 119.698 120.500 -0.487 0.000 2.073 33 R HA -0.152 4.205 4.340 0.027 0.000 0.234 33 R C 2.035 177.961 176.300 -0.623 0.000 1.134 33 R CA 1.937 57.613 56.100 -0.707 0.000 0.952 33 R CB -0.185 29.443 30.300 -1.120 0.000 0.850 33 R HN 0.417 nan 8.270 nan 0.000 0.433 34 W N -0.036 121.215 121.300 -0.081 0.000 2.425 34 W HA 0.003 4.678 4.660 0.024 0.000 0.277 34 W C 2.345 178.847 176.519 -0.029 0.000 1.231 34 W CA 0.281 57.610 57.345 -0.027 0.000 1.248 34 W CB -0.084 29.386 29.460 0.017 0.000 1.117 34 W HN 0.232 nan 8.180 nan 0.000 0.568 35 A N 0.735 123.593 122.820 0.063 0.000 1.929 35 A HA -0.158 4.178 4.320 0.027 0.000 0.216 35 A C 1.917 179.449 177.584 -0.087 0.000 1.176 35 A CA 1.479 53.520 52.037 0.008 0.000 0.628 35 A CB -0.692 18.291 19.000 -0.028 0.000 0.816 35 A HN 0.251 nan 8.150 nan 0.000 0.444 36 N N 0.132 118.677 118.700 -0.257 0.000 2.171 36 N HA -0.092 4.664 4.740 0.027 0.000 0.184 36 N C 1.792 177.078 175.510 -0.373 0.000 1.021 36 N CA 1.515 54.241 53.050 -0.541 0.000 0.854 36 N CB -0.249 37.518 38.487 -1.200 0.000 0.994 36 N HN 0.258 nan 8.380 nan 0.000 0.426 37 V N 1.883 121.719 119.914 -0.131 0.000 2.261 37 V HA -0.182 3.954 4.120 0.027 0.000 0.246 37 V C 2.489 178.718 176.094 0.223 0.000 1.047 37 V CA 1.885 64.301 62.300 0.193 0.000 1.015 37 V CB -0.931 31.100 31.823 0.347 0.000 0.642 37 V HN 0.263 nan 8.190 nan 0.000 0.446 38 A N -0.008 122.936 122.820 0.207 0.000 1.972 38 A HA -0.260 4.076 4.320 0.027 0.000 0.219 38 A C 2.384 180.031 177.584 0.106 0.000 1.169 38 A CA 2.025 54.170 52.037 0.179 0.000 0.635 38 A CB -0.610 18.488 19.000 0.163 0.000 0.810 38 A HN 0.521 nan 8.150 nan 0.000 0.446 39 R N -0.269 120.269 120.500 0.063 0.000 2.091 39 R HA -0.116 4.240 4.340 0.027 0.000 0.238 39 R C 2.115 178.458 176.300 0.073 0.000 1.136 39 R CA 1.572 57.698 56.100 0.043 0.000 0.959 39 R CB -0.375 29.929 30.300 0.007 0.000 0.856 39 R HN 0.418 nan 8.270 nan 0.000 0.437 40 A N 0.329 123.222 122.820 0.121 0.000 2.067 40 A HA 0.095 4.431 4.320 0.027 0.000 0.217 40 A C 0.731 178.391 177.584 0.126 0.000 1.156 40 A CA 0.460 52.583 52.037 0.143 0.000 0.683 40 A CB 0.325 19.457 19.000 0.219 0.000 0.808 40 A HN 0.137 nan 8.150 nan 0.000 0.455 41 V N 1.922 121.920 119.914 0.140 0.000 2.304 41 V HA 0.171 4.307 4.120 0.027 0.000 0.262 41 V C -0.200 175.912 176.094 0.029 0.000 1.061 41 V CA -0.612 61.758 62.300 0.116 0.000 0.872 41 V CB 0.311 32.261 31.823 0.211 0.000 1.077 41 V HN 0.422 nan 8.190 nan 0.000 0.480 42 E N 3.541 123.743 120.200 0.004 0.000 2.493 42 E HA 0.356 4.723 4.350 0.027 0.000 0.255 42 E C 1.126 177.677 176.600 -0.081 0.000 0.999 42 E CA 1.454 57.837 56.400 -0.027 0.000 0.934 42 E CB 0.302 29.989 29.700 -0.022 0.000 0.940 42 E HN 0.969 nan 8.360 nan 0.000 0.473 43 G N 4.394 113.151 108.800 -0.072 0.000 2.248 43 G HA2 -0.236 3.740 3.960 0.027 0.000 0.263 43 G HA3 -0.236 3.740 3.960 0.027 0.000 0.263 43 G C -0.440 174.369 174.900 -0.152 0.000 1.082 43 G CA -0.113 44.926 45.100 -0.101 0.000 0.863 43 G HN 0.328 nan 8.290 nan 0.000 0.495 44 R N -0.085 120.349 120.500 -0.109 0.000 2.522 44 R HA 0.557 4.913 4.340 0.027 0.000 0.283 44 R C 0.410 176.713 176.300 0.005 0.000 1.074 44 R CA 0.053 56.086 56.100 -0.111 0.000 0.925 44 R CB 1.164 31.345 30.300 -0.199 0.000 1.205 44 R HN 0.591 nan 8.270 nan 0.000 0.436 45 T N -0.968 113.603 114.554 0.027 0.000 2.874 45 T HA 0.348 4.714 4.350 0.027 0.000 0.281 45 T C -1.748 173.015 174.700 0.106 0.000 0.994 45 T CA -1.702 60.430 62.100 0.054 0.000 1.015 45 T CB 1.607 70.497 68.868 0.037 0.000 1.028 45 T HN 0.114 nan 8.240 nan 0.000 0.523 46 P HA -0.091 nan 4.420 nan 0.000 0.216 46 P C 1.089 178.480 177.300 0.152 0.000 1.150 46 P CA 1.143 64.348 63.100 0.175 0.000 0.843 46 P CB 0.080 31.869 31.700 0.149 0.000 0.787 47 E N -0.796 119.461 120.200 0.095 0.000 2.112 47 E HA -0.103 4.263 4.350 0.027 0.000 0.190 47 E C 1.951 178.576 176.600 0.042 0.000 0.979 47 E CA 0.766 57.198 56.400 0.052 0.000 0.814 47 E CB -0.600 29.127 29.700 0.044 0.000 0.762 47 E HN 0.357 nan 8.360 nan 0.000 0.460 48 E N 0.086 120.338 120.200 0.086 0.000 2.110 48 E HA -0.145 4.221 4.350 0.027 0.000 0.193 48 E C 1.914 178.650 176.600 0.226 0.000 0.988 48 E CA 0.945 57.433 56.400 0.146 0.000 0.804 48 E CB 0.084 29.867 29.700 0.139 0.000 0.745 48 E HN 0.066 nan 8.360 nan 0.000 0.458 49 V N 1.320 121.371 119.914 0.229 0.000 2.548 49 V HA -0.229 3.908 4.120 0.027 0.000 0.249 49 V C 2.322 178.354 176.094 -0.104 0.000 1.055 49 V CA 1.630 64.091 62.300 0.268 0.000 1.065 49 V CB -0.265 31.809 31.823 0.418 0.000 0.681 49 V HN 0.194 nan 8.190 nan 0.000 0.462 50 K N 0.581 120.787 120.400 -0.323 0.000 2.025 50 K HA -0.232 4.104 4.320 0.027 0.000 0.207 50 K C 2.279 178.644 176.600 -0.392 0.000 1.049 50 K CA 1.835 57.646 56.287 -0.792 0.000 0.933 50 K CB -0.210 31.940 32.500 -0.583 0.000 0.714 50 K HN 0.353 nan 8.250 nan 0.000 0.438 51 K N -0.318 119.971 120.400 -0.186 0.000 2.113 51 K HA -0.262 4.074 4.320 0.027 0.000 0.208 51 K C 2.052 178.550 176.600 -0.170 0.000 1.047 51 K CA 1.906 58.119 56.287 -0.123 0.000 0.928 51 K CB -0.214 32.260 32.500 -0.044 0.000 0.716 51 K HN 0.273 nan 8.250 nan 0.000 0.446 52 H N -0.940 117.908 119.070 -0.371 0.000 2.389 52 H HA -0.130 4.439 4.556 0.023 0.000 0.299 52 H C 1.698 176.728 175.328 -0.497 0.000 1.081 52 H CA 1.926 57.558 56.048 -0.692 0.000 1.345 52 H CB -0.254 28.670 29.762 -1.396 0.000 1.393 52 H HN 0.306 nan 8.280 nan 0.000 0.520 53 Y N 1.434 121.523 120.300 -0.353 0.000 2.145 53 Y HA -0.179 4.386 4.550 0.025 0.000 0.286 53 Y C 2.226 178.009 175.900 -0.196 0.000 1.145 53 Y CA 2.048 60.049 58.100 -0.164 0.000 1.148 53 Y CB -0.090 38.170 38.460 -0.334 0.000 0.981 53 Y HN 0.318 nan 8.280 nan 0.000 0.507 54 E N -0.009 120.082 120.200 -0.182 0.000 2.085 54 E HA -0.227 4.139 4.350 0.027 0.000 0.194 54 E C 2.229 178.682 176.600 -0.245 0.000 0.994 54 E CA 1.737 58.023 56.400 -0.189 0.000 0.801 54 E CB -0.297 29.335 29.700 -0.114 0.000 0.743 54 E HN 0.525 nan 8.360 nan 0.000 0.453 55 I N 0.686 121.087 120.570 -0.282 0.000 2.226 55 I HA -0.252 3.935 4.170 0.027 0.000 0.245 55 I C 2.404 178.328 176.117 -0.322 0.000 1.100 55 I CA 0.464 61.589 61.300 -0.293 0.000 1.374 55 I CB -0.100 37.702 38.000 -0.330 0.000 1.057 55 I HN 0.139 nan 8.210 nan 0.000 0.413 56 L N 0.398 121.376 121.223 -0.408 0.000 2.012 56 L HA -0.186 4.171 4.340 0.027 0.000 0.210 56 L C 2.417 179.118 176.870 -0.282 0.000 1.073 56 L CA 1.867 56.504 54.840 -0.337 0.000 0.748 56 L CB -0.526 41.355 42.059 -0.297 0.000 0.891 56 L HN -0.012 nan 8.230 nan 0.000 0.431 57 V N -0.146 119.550 119.914 -0.364 0.000 2.343 57 V HA -0.295 3.841 4.120 0.027 0.000 0.247 57 V C 2.513 178.516 176.094 -0.153 0.000 1.051 57 V CA 2.143 64.277 62.300 -0.276 0.000 1.036 57 V CB -0.716 30.925 31.823 -0.303 0.000 0.654 57 V HN 0.527 nan 8.190 nan 0.000 0.451 58 E N -0.353 119.758 120.200 -0.149 0.000 2.106 58 E HA -0.210 4.156 4.350 0.027 0.000 0.192 58 E C 1.954 178.530 176.600 -0.040 0.000 0.984 58 E CA 1.241 57.590 56.400 -0.086 0.000 0.806 58 E CB -0.167 29.468 29.700 -0.109 0.000 0.750 58 E HN 0.572 nan 8.360 nan 0.000 0.458 59 D N 0.724 121.079 120.400 -0.075 0.000 2.097 59 D HA -0.114 4.542 4.640 0.027 0.000 0.195 59 D C 1.960 178.278 176.300 0.030 0.000 0.989 59 D CA 0.861 54.848 54.000 -0.023 0.000 0.827 59 D CB -0.095 40.657 40.800 -0.080 0.000 0.966 59 D HN 0.161 nan 8.370 nan 0.000 0.456 60 I N 0.787 121.341 120.570 -0.027 0.000 2.252 60 I HA -0.233 3.953 4.170 0.027 0.000 0.245 60 I C 2.307 178.419 176.117 -0.009 0.000 1.102 60 I CA 0.999 62.286 61.300 -0.022 0.000 1.385 60 I CB -0.106 37.866 38.000 -0.047 0.000 1.064 60 I HN -0.061 nan 8.210 nan 0.000 0.414 61 K N 0.086 120.484 120.400 -0.004 0.000 2.032 61 K HA -0.254 4.083 4.320 0.027 0.000 0.209 61 K C 2.246 178.867 176.600 0.035 0.000 1.048 61 K CA 1.865 58.159 56.287 0.011 0.000 0.927 61 K CB -0.496 32.014 32.500 0.016 0.000 0.712 61 K HN 0.241 nan 8.250 nan 0.000 0.441 62 Y N 2.032 122.313 120.300 -0.031 0.000 2.081 62 Y HA -0.264 4.301 4.550 0.025 0.000 0.280 62 Y C 1.931 177.820 175.900 -0.019 0.000 1.163 62 Y CA 1.489 59.576 58.100 -0.021 0.000 1.135 62 Y CB -0.432 38.010 38.460 -0.030 0.000 0.970 62 Y HN -0.044 nan 8.280 nan 0.000 0.498 63 I N 0.326 120.816 120.570 -0.134 0.000 2.194 63 I HA -0.345 3.841 4.170 0.027 0.000 0.246 63 I C 2.259 178.262 176.117 -0.190 0.000 1.093 63 I CA 2.074 63.260 61.300 -0.189 0.000 1.355 63 I CB -0.434 37.542 38.000 -0.040 0.000 1.046 63 I HN 0.368 nan 8.210 nan 0.000 0.413 64 E N -0.113 120.014 120.200 -0.121 0.000 2.158 64 E HA -0.129 4.238 4.350 0.027 0.000 0.191 64 E C 2.112 178.650 176.600 -0.104 0.000 0.982 64 E CA 1.481 57.828 56.400 -0.089 0.000 0.823 64 E CB 0.078 29.749 29.700 -0.049 0.000 0.766 64 E HN 0.534 nan 8.360 nan 0.000 0.468 65 S N -1.727 113.897 115.700 -0.128 0.000 2.554 65 S HA 0.240 4.726 4.470 0.027 0.000 0.227 65 S C 1.610 176.130 174.600 -0.135 0.000 1.050 65 S CA 0.395 58.538 58.200 -0.095 0.000 0.927 65 S CB 1.003 64.181 63.200 -0.037 0.000 0.859 65 S HN 0.282 nan 8.310 nan 0.000 0.494 66 G N 1.485 110.114 108.800 -0.286 0.000 2.148 66 G HA2 -0.185 3.791 3.960 0.027 0.000 0.254 66 G HA3 -0.185 3.791 3.960 0.027 0.000 0.254 66 G C -0.238 174.630 174.900 -0.053 0.000 0.981 66 G CA 0.412 45.296 45.100 -0.359 0.000 0.670 66 G HN 0.535 nan 8.290 nan 0.000 0.528 67 K N 0.439 120.888 120.400 0.082 0.000 2.443 67 K HA 0.575 4.911 4.320 0.027 0.000 0.252 67 K C 0.472 177.258 176.600 0.310 0.000 0.933 67 K CA -0.494 55.928 56.287 0.224 0.000 0.792 67 K CB 2.419 34.992 32.500 0.123 0.000 1.185 67 K HN 0.789 nan 8.250 nan 0.000 0.425 68 V N 1.059 121.160 119.914 0.312 0.000 2.540 68 V HA 0.200 4.336 4.120 0.027 0.000 0.297 68 V C -1.824 174.406 176.094 0.225 0.000 1.024 68 V CA -1.112 61.300 62.300 0.186 0.000 1.105 68 V CB -0.409 31.416 31.823 0.003 0.000 0.938 68 V HN 0.564 nan 8.190 nan 0.000 0.482 69 P HA 0.370 nan 4.420 nan 0.000 0.272 69 P C -0.884 176.517 177.300 0.169 0.000 1.230 69 P CA -0.018 63.190 63.100 0.179 0.000 0.788 69 P CB 0.602 32.349 31.700 0.079 0.000 0.949 70 F N 0.000 119.952 119.950 0.003 0.000 2.286 70 F HA 0.000 4.544 4.527 0.028 0.000 0.279 70 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 70 F CB 0.000 39.001 39.000 0.001 0.000 1.145 70 F HN 0.000 nan 8.300 nan 0.000 0.574