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 3csx_1_B DATA FIRST_RESID 5 DATA SEQUENCE TDNNPTPEAV ADLKKKVRKL NSKAGQMKMD LHDLAEGLPT DYENLVETAE DATA SEQUENCE KTYEIFRELD QLKKKLNIWE E 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 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.661 174.700 -0.066 0.000 0.000 5 T CA 0.000 62.071 62.100 -0.049 0.000 0.000 5 T CB 0.000 68.843 68.868 -0.042 0.000 0.000 6 D N 0.917 121.282 120.400 -0.059 0.000 2.265 6 D HA -0.101 4.540 4.640 0.001 0.000 0.208 6 D C 1.705 177.950 176.300 -0.091 0.000 0.977 6 D CA 0.984 54.943 54.000 -0.068 0.000 0.871 6 D CB -0.052 40.719 40.800 -0.048 0.000 0.925 6 D HN 0.622 nan 8.370 nan 0.000 0.485 7 N N 0.622 119.272 118.700 -0.084 0.000 2.331 7 N HA -0.094 4.647 4.740 0.001 0.000 0.180 7 N C -0.035 175.378 175.510 -0.161 0.000 1.019 7 N CA 0.432 53.426 53.050 -0.094 0.000 0.881 7 N CB 0.253 38.703 38.487 -0.062 0.000 0.972 7 N HN 0.080 nan 8.380 nan 0.000 0.435 8 N N 1.637 120.235 118.700 -0.169 0.000 2.508 8 N HA 0.321 5.061 4.740 0.001 0.000 0.285 8 N C -2.470 172.840 175.510 -0.333 0.000 1.144 8 N CA -1.098 51.817 53.050 -0.224 0.000 0.978 8 N CB 0.854 39.255 38.487 -0.144 0.000 1.180 8 N HN 0.125 nan 8.380 nan 0.000 0.484 9 P HA 0.122 nan 4.420 nan 0.000 0.271 9 P C -0.025 177.102 177.300 -0.289 0.000 1.218 9 P CA -0.205 62.535 63.100 -0.600 0.000 0.780 9 P CB 0.553 31.771 31.700 -0.804 0.000 0.901 10 T N -0.113 114.305 114.554 -0.226 0.000 2.942 10 T HA 0.472 4.823 4.350 0.001 0.000 0.289 10 T C -1.927 172.742 174.700 -0.053 0.000 1.044 10 T CA -2.484 59.549 62.100 -0.113 0.000 1.023 10 T CB 1.224 70.033 68.868 -0.098 0.000 1.123 10 T HN 0.083 nan 8.240 nan 0.000 0.512 11 P HA -0.056 nan 4.420 nan 0.000 0.216 11 P C 0.928 178.240 177.300 0.021 0.000 1.150 11 P CA 1.186 64.290 63.100 0.008 0.000 0.837 11 P CB 0.189 31.892 31.700 0.004 0.000 0.786 12 E N 0.459 120.662 120.200 0.006 0.000 2.031 12 E HA -0.132 4.219 4.350 0.001 0.000 0.193 12 E C 2.322 178.947 176.600 0.041 0.000 0.994 12 E CA 1.704 58.114 56.400 0.016 0.000 0.800 12 E CB -1.393 28.307 29.700 0.001 0.000 0.752 12 E HN 0.177 nan 8.360 nan 0.000 0.447 13 A N 0.554 123.390 122.820 0.027 0.000 1.908 13 A HA -0.201 4.119 4.320 0.001 0.000 0.218 13 A C 2.520 180.257 177.584 0.254 0.000 1.181 13 A CA 1.744 53.834 52.037 0.088 0.000 0.627 13 A CB -0.898 18.040 19.000 -0.104 0.000 0.818 13 A HN 0.155 nan 8.150 nan 0.000 0.445 14 V N -0.191 119.850 119.914 0.211 0.000 2.295 14 V HA -0.265 3.856 4.120 0.001 0.000 0.246 14 V C 3.070 179.255 176.094 0.152 0.000 1.049 14 V CA 1.996 64.451 62.300 0.259 0.000 1.024 14 V CB -1.306 30.627 31.823 0.182 0.000 0.648 14 V HN 0.639 nan 8.190 nan 0.000 0.447 15 A N -0.003 122.876 122.820 0.098 0.000 1.908 15 A HA -0.277 4.043 4.320 0.001 0.000 0.218 15 A C 1.985 179.604 177.584 0.059 0.000 1.181 15 A CA 2.160 54.234 52.037 0.062 0.000 0.627 15 A CB -0.674 18.351 19.000 0.042 0.000 0.818 15 A HN 0.558 nan 8.150 nan 0.000 0.445 16 D N -0.443 120.004 120.400 0.078 0.000 2.097 16 D HA -0.140 4.501 4.640 0.001 0.000 0.195 16 D C 1.850 178.184 176.300 0.056 0.000 0.989 16 D CA 1.391 55.432 54.000 0.068 0.000 0.827 16 D CB -0.533 40.320 40.800 0.088 0.000 0.966 16 D HN 0.342 nan 8.370 nan 0.000 0.456 17 L N 1.422 122.696 121.223 0.086 0.000 2.046 17 L HA -0.144 4.196 4.340 0.001 0.000 0.208 17 L C 1.905 178.755 176.870 -0.032 0.000 1.077 17 L CA 1.750 56.586 54.840 -0.007 0.000 0.747 17 L CB -0.407 41.602 42.059 -0.084 0.000 0.896 17 L HN -0.120 nan 8.230 nan 0.000 0.432 18 K N -0.461 119.940 120.400 0.002 0.000 2.074 18 K HA -0.284 4.036 4.320 0.001 0.000 0.209 18 K C 2.207 178.797 176.600 -0.016 0.000 1.048 18 K CA 1.914 58.196 56.287 -0.008 0.000 0.926 18 K CB -0.213 32.294 32.500 0.012 0.000 0.713 18 K HN 0.173 nan 8.250 nan 0.000 0.444 19 K N 1.743 122.139 120.400 -0.006 0.000 2.057 19 K HA -0.144 4.177 4.320 0.001 0.000 0.206 19 K C 1.936 178.522 176.600 -0.024 0.000 1.050 19 K CA 1.525 57.806 56.287 -0.010 0.000 0.935 19 K CB -0.034 32.467 32.500 0.001 0.000 0.715 19 K HN -0.018 nan 8.250 nan 0.000 0.439 20 K N -0.189 120.193 120.400 -0.030 0.000 2.026 20 K HA -0.091 4.229 4.320 0.001 0.000 0.208 20 K C 1.811 178.373 176.600 -0.065 0.000 1.048 20 K CA 1.430 57.689 56.287 -0.046 0.000 0.929 20 K CB -0.077 32.393 32.500 -0.051 0.000 0.713 20 K HN 0.011 nan 8.250 nan 0.000 0.439 21 V N 1.540 121.412 119.914 -0.071 0.000 2.343 21 V HA -0.248 3.872 4.120 0.001 0.000 0.247 21 V C 2.587 178.638 176.094 -0.071 0.000 1.051 21 V CA 2.089 64.340 62.300 -0.082 0.000 1.036 21 V CB -0.569 31.205 31.823 -0.083 0.000 0.654 21 V HN 0.417 nan 8.190 nan 0.000 0.451 22 R N 0.204 120.673 120.500 -0.052 0.000 2.073 22 R HA -0.194 4.147 4.340 0.001 0.000 0.234 22 R C 2.395 178.665 176.300 -0.051 0.000 1.134 22 R CA 1.797 57.870 56.100 -0.045 0.000 0.952 22 R CB -0.179 30.103 30.300 -0.030 0.000 0.850 22 R HN 0.475 nan 8.270 nan 0.000 0.433 23 K N 0.184 120.554 120.400 -0.050 0.000 2.097 23 K HA -0.166 4.155 4.320 0.001 0.000 0.206 23 K C 2.032 178.588 176.600 -0.074 0.000 1.049 23 K CA 1.193 57.449 56.287 -0.053 0.000 0.933 23 K CB -0.191 32.283 32.500 -0.044 0.000 0.717 23 K HN 0.115 nan 8.250 nan 0.000 0.442 24 L N 1.927 123.094 121.223 -0.092 0.000 2.156 24 L HA -0.107 4.234 4.340 0.001 0.000 0.208 24 L C 1.886 178.655 176.870 -0.168 0.000 1.095 24 L CA 1.472 56.235 54.840 -0.129 0.000 0.770 24 L CB -0.561 41.415 42.059 -0.138 0.000 0.914 24 L HN 0.236 nan 8.230 nan 0.000 0.439 25 N N -1.175 117.442 118.700 -0.138 0.000 2.166 25 N HA -0.182 4.559 4.740 0.001 0.000 0.186 25 N C 1.659 177.096 175.510 -0.121 0.000 1.019 25 N CA 1.466 54.432 53.050 -0.140 0.000 0.856 25 N CB 0.195 38.633 38.487 -0.082 0.000 0.993 25 N HN 0.390 nan 8.380 nan 0.000 0.426 26 S N 0.801 116.448 115.700 -0.089 0.000 2.368 26 S HA -0.025 4.445 4.470 0.001 0.000 0.225 26 S C 1.788 176.342 174.600 -0.077 0.000 1.030 26 S CA 0.814 58.975 58.200 -0.065 0.000 0.999 26 S CB -0.045 63.127 63.200 -0.047 0.000 0.844 26 S HN 0.300 nan 8.310 nan 0.000 0.459 27 K N 1.814 122.152 120.400 -0.103 0.000 2.097 27 K HA 0.151 4.472 4.320 0.001 0.000 0.205 27 K C 2.297 178.809 176.600 -0.147 0.000 1.050 27 K CA 1.159 57.383 56.287 -0.103 0.000 0.938 27 K CB -0.829 31.607 32.500 -0.108 0.000 0.718 27 K HN 0.352 nan 8.250 nan 0.000 0.442 28 A N 0.936 123.593 122.820 -0.272 0.000 1.877 28 A HA -0.073 4.247 4.320 0.001 0.000 0.216 28 A C 2.485 179.957 177.584 -0.186 0.000 1.186 28 A CA 2.077 53.800 52.037 -0.523 0.000 0.620 28 A CB -1.203 17.159 19.000 -1.063 0.000 0.822 28 A HN 0.359 nan 8.150 nan 0.000 0.443 29 G N -0.858 107.899 108.800 -0.072 0.000 2.469 29 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 29 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 29 G C 1.602 176.538 174.900 0.060 0.000 1.136 29 G CA 1.211 46.346 45.100 0.058 0.000 0.759 29 G HN 0.648 nan 8.290 nan 0.000 0.562 30 Q N -0.940 118.870 119.800 0.017 0.000 2.079 30 Q HA 0.032 4.373 4.340 0.001 0.000 0.200 30 Q C 2.735 178.771 176.000 0.059 0.000 0.974 30 Q CA 1.082 56.901 55.803 0.027 0.000 0.840 30 Q CB -0.155 28.585 28.738 0.003 0.000 0.898 30 Q HN 0.328 nan 8.270 nan 0.000 0.430 31 M N 0.411 120.055 119.600 0.073 0.000 2.200 31 M HA -0.119 4.362 4.480 0.001 0.000 0.265 31 M C 2.043 178.452 176.300 0.181 0.000 1.066 31 M CA 1.355 56.724 55.300 0.116 0.000 1.127 31 M CB -0.716 31.954 32.600 0.117 0.000 1.379 31 M HN 0.120 nan 8.290 nan 0.000 0.420 32 K N 0.250 120.807 120.400 0.261 0.000 2.009 32 K HA -0.236 4.085 4.320 0.001 0.000 0.210 32 K C 2.045 178.735 176.600 0.150 0.000 1.049 32 K CA 1.845 58.269 56.287 0.229 0.000 0.929 32 K CB -0.168 32.491 32.500 0.265 0.000 0.714 32 K HN 0.061 nan 8.250 nan 0.000 0.440 33 M N 1.728 121.396 119.600 0.114 0.000 2.159 33 M HA -0.149 4.332 4.480 0.001 0.000 0.263 33 M C 1.077 177.459 176.300 0.137 0.000 1.063 33 M CA 1.798 57.154 55.300 0.093 0.000 1.110 33 M CB -0.238 32.387 32.600 0.041 0.000 1.374 33 M HN 0.167 nan 8.290 nan 0.000 0.411 34 D N -0.354 120.110 120.400 0.108 0.000 2.144 34 D HA -0.130 4.510 4.640 0.001 0.000 0.200 34 D C 1.918 178.275 176.300 0.095 0.000 0.978 34 D CA 1.099 55.155 54.000 0.093 0.000 0.833 34 D CB -0.433 40.408 40.800 0.069 0.000 0.961 34 D HN 0.348 nan 8.370 nan 0.000 0.470 35 L N 0.513 121.801 121.223 0.108 0.000 2.056 35 L HA -0.128 4.213 4.340 0.001 0.000 0.207 35 L C 2.202 179.121 176.870 0.082 0.000 1.078 35 L CA 1.704 56.596 54.840 0.087 0.000 0.749 35 L CB -0.733 41.380 42.059 0.090 0.000 0.901 35 L HN 0.167 nan 8.230 nan 0.000 0.433 36 H N -0.387 118.700 119.070 0.028 0.000 2.319 36 H HA -0.189 4.368 4.556 0.001 0.000 0.299 36 H C 1.518 176.858 175.328 0.019 0.000 1.092 36 H CA 2.221 58.280 56.048 0.019 0.000 1.302 36 H CB -0.073 29.700 29.762 0.018 0.000 1.373 36 H HN 0.376 nan 8.280 nan 0.000 0.497 37 D N 0.838 121.299 120.400 0.102 0.000 2.144 37 D HA -0.128 4.512 4.640 0.001 0.000 0.199 37 D C 2.484 178.761 176.300 -0.038 0.000 0.984 37 D CA 0.673 54.694 54.000 0.034 0.000 0.834 37 D CB -0.480 40.390 40.800 0.117 0.000 0.955 37 D HN 0.295 nan 8.370 nan 0.000 0.465 38 L N 1.168 122.384 121.223 -0.011 0.000 1.970 38 L HA -0.150 4.191 4.340 0.001 0.000 0.212 38 L C 2.152 178.998 176.870 -0.039 0.000 1.071 38 L CA 2.083 56.916 54.840 -0.010 0.000 0.751 38 L CB -1.072 40.995 42.059 0.014 0.000 0.889 38 L HN 0.007 nan 8.230 nan 0.000 0.432 39 A N -0.890 121.887 122.820 -0.071 0.000 1.883 39 A HA -0.301 4.019 4.320 0.001 0.000 0.217 39 A C 2.337 179.851 177.584 -0.118 0.000 1.186 39 A CA 1.934 53.920 52.037 -0.084 0.000 0.624 39 A CB -0.899 18.040 19.000 -0.102 0.000 0.822 39 A HN 0.652 nan 8.150 nan 0.000 0.444 40 E N -0.598 119.473 120.200 -0.216 0.000 2.118 40 E HA -0.156 4.195 4.350 0.001 0.000 0.195 40 E C 1.857 178.408 176.600 -0.081 0.000 0.992 40 E CA 1.105 57.395 56.400 -0.183 0.000 0.804 40 E CB -0.394 29.142 29.700 -0.273 0.000 0.741 40 E HN 0.533 nan 8.360 nan 0.000 0.458 41 G N 0.794 109.561 108.800 -0.056 0.000 2.744 41 G HA2 0.011 3.971 3.960 0.001 0.000 0.211 41 G HA3 0.011 3.971 3.960 0.001 0.000 0.211 41 G C 0.693 175.594 174.900 0.001 0.000 1.143 41 G CA -0.308 44.781 45.100 -0.018 0.000 0.788 41 G HN 0.097 nan 8.290 nan 0.000 0.534 42 L N 1.313 122.537 121.223 0.002 0.000 2.543 42 L HA 0.057 4.397 4.340 0.001 0.000 0.285 42 L C -0.280 176.607 176.870 0.028 0.000 1.236 42 L CA -0.891 53.968 54.840 0.032 0.000 0.871 42 L CB 0.698 42.769 42.059 0.020 0.000 1.121 42 L HN 0.104 nan 8.230 nan 0.000 0.501 43 P HA -0.009 nan 4.420 nan 0.000 0.236 43 P C 0.372 177.784 177.300 0.186 0.000 1.177 43 P CA 0.156 63.335 63.100 0.132 0.000 0.773 43 P CB -0.036 31.738 31.700 0.122 0.000 0.878 44 T N 2.554 117.161 114.554 0.089 0.000 2.905 44 T HA -0.015 4.336 4.350 0.001 0.000 0.299 44 T C 0.404 175.120 174.700 0.026 0.000 1.024 44 T CA 0.504 62.631 62.100 0.044 0.000 1.151 44 T CB -0.258 68.621 68.868 0.018 0.000 0.987 44 T HN 0.173 nan 8.240 nan 0.000 0.535 45 D N 0.416 120.790 120.400 -0.045 0.000 2.981 45 D HA -0.191 4.450 4.640 0.001 0.000 0.223 45 D C 0.736 177.014 176.300 -0.037 0.000 1.151 45 D CA 1.032 54.989 54.000 -0.072 0.000 0.827 45 D CB -1.585 39.199 40.800 -0.028 0.000 1.101 45 D HN 0.922 nan 8.370 nan 0.000 0.426 46 Y N -0.283 120.012 120.300 -0.008 0.000 2.403 46 Y HA 0.020 4.570 4.550 -0.001 0.000 0.291 46 Y C 1.824 177.721 175.900 -0.006 0.000 1.143 46 Y CA 1.425 59.520 58.100 -0.009 0.000 1.257 46 Y CB -0.536 37.918 38.460 -0.010 0.000 0.984 46 Y HN 0.087 nan 8.280 nan 0.000 0.550 47 E N 0.421 120.428 120.200 -0.323 0.000 2.268 47 E HA -0.139 4.211 4.350 0.001 0.000 0.195 47 E C 0.995 177.566 176.600 -0.049 0.000 0.995 47 E CA 0.848 57.142 56.400 -0.177 0.000 0.836 47 E CB -0.167 29.366 29.700 -0.280 0.000 0.763 47 E HN 0.590 nan 8.360 nan 0.000 0.491 48 N N 0.408 119.085 118.700 -0.039 0.000 2.467 48 N HA 0.006 4.747 4.740 0.001 0.000 0.184 48 N C 1.601 177.126 175.510 0.024 0.000 1.106 48 N CA 0.234 53.280 53.050 -0.006 0.000 0.892 48 N CB 0.044 38.525 38.487 -0.010 0.000 0.969 48 N HN 0.157 nan 8.380 nan 0.000 0.454 49 L N -0.034 121.217 121.223 0.047 0.000 1.990 49 L HA -0.188 4.153 4.340 0.001 0.000 0.213 49 L C 2.000 178.895 176.870 0.041 0.000 1.072 49 L CA 1.177 56.048 54.840 0.051 0.000 0.755 49 L CB -0.617 41.483 42.059 0.069 0.000 0.889 49 L HN 0.002 nan 8.230 nan 0.000 0.432 50 V N -0.484 119.452 119.914 0.038 0.000 2.358 50 V HA -0.284 3.836 4.120 0.001 0.000 0.246 50 V C 2.434 178.547 176.094 0.032 0.000 1.047 50 V CA 1.937 64.254 62.300 0.029 0.000 1.035 50 V CB -0.477 31.359 31.823 0.022 0.000 0.658 50 V HN 0.467 nan 8.190 nan 0.000 0.452 51 E N 0.112 120.331 120.200 0.031 0.000 2.058 51 E HA -0.226 4.124 4.350 0.001 0.000 0.194 51 E C 2.257 178.884 176.600 0.045 0.000 0.997 51 E CA 2.022 58.442 56.400 0.033 0.000 0.801 51 E CB -0.154 29.560 29.700 0.024 0.000 0.746 51 E HN 0.628 nan 8.360 nan 0.000 0.450 52 T N 0.451 115.031 114.554 0.044 0.000 2.708 52 T HA -0.147 4.203 4.350 0.001 0.000 0.266 52 T C 1.867 176.610 174.700 0.073 0.000 1.037 52 T CA 1.270 63.402 62.100 0.054 0.000 1.146 52 T CB -0.364 68.532 68.868 0.046 0.000 0.865 52 T HN 0.331 nan 8.240 nan 0.000 0.435 53 A N 1.511 124.371 122.820 0.067 0.000 1.908 53 A HA -0.155 4.165 4.320 0.001 0.000 0.218 53 A C 2.213 179.870 177.584 0.122 0.000 1.181 53 A CA 2.095 54.181 52.037 0.081 0.000 0.627 53 A CB -0.645 18.383 19.000 0.047 0.000 0.818 53 A HN 0.494 nan 8.150 nan 0.000 0.445 54 E N 0.247 120.507 120.200 0.100 0.000 2.051 54 E HA -0.215 4.135 4.350 0.001 0.000 0.192 54 E C 1.967 178.674 176.600 0.179 0.000 0.991 54 E CA 2.006 58.490 56.400 0.140 0.000 0.799 54 E CB -0.269 29.483 29.700 0.087 0.000 0.748 54 E HN 0.588 nan 8.360 nan 0.000 0.449 55 K N -0.861 119.612 120.400 0.121 0.000 2.032 55 K HA -0.123 4.197 4.320 0.001 0.000 0.209 55 K C 2.076 178.748 176.600 0.119 0.000 1.048 55 K CA 1.916 58.262 56.287 0.098 0.000 0.927 55 K CB -0.301 32.241 32.500 0.069 0.000 0.712 55 K HN 0.164 nan 8.250 nan 0.000 0.441 56 T N -0.019 114.630 114.554 0.159 0.000 2.708 56 T HA -0.195 4.156 4.350 0.001 0.000 0.266 56 T C 1.452 176.334 174.700 0.302 0.000 1.037 56 T CA 1.537 63.777 62.100 0.233 0.000 1.146 56 T CB -0.492 68.507 68.868 0.217 0.000 0.865 56 T HN 0.367 nan 8.240 nan 0.000 0.435 57 Y N 2.374 122.760 120.300 0.143 0.000 2.128 57 Y HA -0.176 4.375 4.550 0.002 0.000 0.284 57 Y C 2.367 178.345 175.900 0.130 0.000 1.154 57 Y CA 1.433 59.610 58.100 0.128 0.000 1.149 57 Y CB -0.268 38.231 38.460 0.064 0.000 0.976 57 Y HN 0.072 nan 8.280 nan 0.000 0.505 58 E N 0.308 120.464 120.200 -0.074 0.000 2.077 58 E HA -0.207 4.143 4.350 0.001 0.000 0.193 58 E C 2.358 178.847 176.600 -0.185 0.000 0.989 58 E CA 1.182 57.470 56.400 -0.187 0.000 0.800 58 E CB -0.593 29.109 29.700 0.002 0.000 0.746 58 E HN 0.526 nan 8.360 nan 0.000 0.452 59 I N 0.301 120.808 120.570 -0.105 0.000 2.252 59 I HA -0.221 3.950 4.170 0.001 0.000 0.245 59 I C 1.903 177.870 176.117 -0.251 0.000 1.102 59 I CA 1.179 62.375 61.300 -0.173 0.000 1.385 59 I CB -0.577 37.313 38.000 -0.184 0.000 1.064 59 I HN -0.054 nan 8.210 nan 0.000 0.414 60 F N 1.141 120.998 119.950 -0.154 0.000 2.234 60 F HA -0.135 4.393 4.527 0.000 0.000 0.299 60 F C 2.778 178.456 175.800 -0.204 0.000 1.087 60 F CA 1.474 59.388 58.000 -0.144 0.000 1.340 60 F CB -0.575 38.371 39.000 -0.090 0.000 1.031 60 F HN 0.069 nan 8.300 nan 0.000 0.500 61 R N 0.611 120.985 120.500 -0.210 0.000 2.073 61 R HA -0.189 4.152 4.340 0.001 0.000 0.234 61 R C 2.267 178.470 176.300 -0.163 0.000 1.134 61 R CA 1.792 57.732 56.100 -0.267 0.000 0.952 61 R CB -0.412 29.573 30.300 -0.524 0.000 0.850 61 R HN 0.324 nan 8.270 nan 0.000 0.433 62 E N 0.259 120.356 120.200 -0.171 0.000 2.077 62 E HA -0.220 4.130 4.350 0.001 0.000 0.193 62 E C 2.001 178.523 176.600 -0.130 0.000 0.989 62 E CA 1.169 57.489 56.400 -0.134 0.000 0.800 62 E CB -0.058 29.566 29.700 -0.128 0.000 0.746 62 E HN 0.260 nan 8.360 nan 0.000 0.452 63 L N 1.679 122.812 121.223 -0.149 0.000 2.042 63 L HA -0.200 4.141 4.340 0.001 0.000 0.210 63 L C 1.962 178.779 176.870 -0.088 0.000 1.076 63 L CA 2.294 57.049 54.840 -0.141 0.000 0.749 63 L CB -0.590 41.346 42.059 -0.205 0.000 0.893 63 L HN 0.140 nan 8.230 nan 0.000 0.432 64 D N -1.583 118.785 120.400 -0.053 0.000 2.117 64 D HA -0.190 4.450 4.640 0.001 0.000 0.198 64 D C 2.057 178.323 176.300 -0.058 0.000 0.982 64 D CA 0.998 54.981 54.000 -0.028 0.000 0.828 64 D CB 0.029 40.829 40.800 0.000 0.000 0.967 64 D HN 0.386 nan 8.370 nan 0.000 0.464 65 Q N -0.129 119.627 119.800 -0.074 0.000 2.096 65 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 65 Q C 2.587 178.510 176.000 -0.129 0.000 0.982 65 Q CA 0.844 56.595 55.803 -0.087 0.000 0.850 65 Q CB -0.296 28.392 28.738 -0.083 0.000 0.901 65 Q HN 0.433 nan 8.270 nan 0.000 0.422 66 L N 0.314 121.450 121.223 -0.144 0.000 2.109 66 L HA -0.149 4.191 4.340 0.001 0.000 0.207 66 L C 2.471 179.223 176.870 -0.197 0.000 1.086 66 L CA 0.977 55.698 54.840 -0.198 0.000 0.760 66 L CB -0.293 41.660 42.059 -0.178 0.000 0.910 66 L HN 0.149 nan 8.230 nan 0.000 0.437 67 K N 0.385 120.706 120.400 -0.132 0.000 2.026 67 K HA -0.192 4.129 4.320 0.001 0.000 0.208 67 K C 2.151 178.690 176.600 -0.100 0.000 1.048 67 K CA 1.443 57.668 56.287 -0.102 0.000 0.929 67 K CB -0.049 32.415 32.500 -0.060 0.000 0.713 67 K HN 0.219 nan 8.250 nan 0.000 0.439 68 K N 0.947 121.293 120.400 -0.091 0.000 2.057 68 K HA -0.184 4.137 4.320 0.001 0.000 0.207 68 K C 2.134 178.666 176.600 -0.113 0.000 1.049 68 K CA 1.344 57.586 56.287 -0.075 0.000 0.931 68 K CB -0.056 32.413 32.500 -0.053 0.000 0.714 68 K HN 0.052 nan 8.250 nan 0.000 0.440 69 K N 1.039 121.319 120.400 -0.201 0.000 2.032 69 K HA -0.189 4.131 4.320 0.001 0.000 0.209 69 K C 2.149 178.479 176.600 -0.451 0.000 1.048 69 K CA 1.169 57.237 56.287 -0.365 0.000 0.927 69 K CB -0.164 32.006 32.500 -0.551 0.000 0.712 69 K HN 0.000 nan 8.250 nan 0.000 0.441 70 L N 2.004 123.005 121.223 -0.371 0.000 2.012 70 L HA -0.238 4.102 4.340 0.001 0.000 0.210 70 L C 1.682 178.533 176.870 -0.031 0.000 1.073 70 L CA 1.874 56.589 54.840 -0.208 0.000 0.748 70 L CB -0.825 41.148 42.059 -0.143 0.000 0.891 70 L HN 0.268 nan 8.230 nan 0.000 0.431 71 N N -0.007 118.672 118.700 -0.035 0.000 2.069 71 N HA -0.207 4.534 4.740 0.001 0.000 0.191 71 N C 1.992 177.538 175.510 0.060 0.000 1.031 71 N CA 2.146 55.205 53.050 0.015 0.000 0.852 71 N CB -0.390 38.098 38.487 0.001 0.000 1.018 71 N HN 0.441 nan 8.380 nan 0.000 0.423 72 I N -0.230 120.376 120.570 0.060 0.000 2.208 72 I HA -0.260 3.911 4.170 0.001 0.000 0.245 72 I C 2.073 178.342 176.117 0.255 0.000 1.097 72 I CA 0.951 62.328 61.300 0.128 0.000 1.363 72 I CB -0.181 37.892 38.000 0.121 0.000 1.051 72 I HN 0.163 nan 8.210 nan 0.000 0.413 73 W N 1.426 122.726 121.300 -0.001 0.000 2.354 73 W HA -0.166 4.494 4.660 0.001 0.000 0.315 73 W C 2.659 179.178 176.519 -0.001 0.000 1.206 73 W CA 1.017 58.361 57.345 -0.002 0.000 1.290 73 W CB -1.072 28.387 29.460 -0.003 0.000 1.152 73 W HN 0.160 nan 8.180 nan 0.000 0.489 74 E N 0.010 120.361 120.200 0.251 0.000 2.097 74 E HA -0.186 4.164 4.350 0.001 0.000 0.196 74 E C 0.810 177.464 176.600 0.090 0.000 1.000 74 E CA 1.799 58.280 56.400 0.136 0.000 0.804 74 E CB -0.243 29.516 29.700 0.099 0.000 0.740 74 E HN 0.390 nan 8.360 nan 0.000 0.454 75 E N 0.000 120.254 120.200 0.090 0.000 0.000 75 E HA 0.000 4.350 4.350 0.001 0.000 0.000 75 E CA 0.000 56.439 56.400 0.065 0.000 0.000 75 E CB 0.000 29.735 29.700 0.059 0.000 0.000 75 E HN 0.000 nan 8.360 nan 0.000 0.000