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 3cma_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.552 174.700 -0.246 0.000 1.109 1 T CA 0.000 61.977 62.100 -0.206 0.000 1.349 1 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 2 V N 2.259 122.130 119.914 -0.071 0.000 2.636 2 V HA 0.070 4.190 4.120 0.000 0.000 0.258 2 V C 1.295 177.425 176.094 0.061 0.000 1.092 2 V CA 1.766 64.083 62.300 0.028 0.000 1.110 2 V CB -0.939 30.899 31.823 0.025 0.000 0.685 2 V HN 0.534 nan 8.190 nan 0.000 0.481 3 L N 0.254 121.447 121.223 -0.049 0.000 2.305 3 L HA 0.606 4.946 4.340 0.000 0.000 0.284 3 L C -0.441 176.368 176.870 -0.102 0.000 1.013 3 L CA -0.442 54.403 54.840 0.008 0.000 0.819 3 L CB 0.949 43.005 42.059 -0.006 0.000 1.227 3 L HN 0.218 nan 8.230 nan 0.000 0.417 4 H N 2.273 121.343 119.070 -0.000 0.000 2.615 4 H HA 0.440 4.996 4.556 -0.000 0.000 0.346 4 H C 1.089 176.417 175.328 -0.000 0.000 1.200 4 H CA -0.570 55.478 56.048 -0.000 0.000 1.264 4 H CB 1.296 31.058 29.762 -0.000 0.000 1.699 4 H HN 0.355 nan 8.280 nan 0.000 0.567 5 V N 0.151 120.141 119.914 0.127 0.000 2.407 5 V HA -0.239 3.881 4.120 0.000 0.000 0.248 5 V C 2.333 178.462 176.094 0.059 0.000 1.055 5 V CA 1.859 64.199 62.300 0.066 0.000 1.049 5 V CB -0.423 31.429 31.823 0.048 0.000 0.662 5 V HN 0.719 nan 8.190 nan 0.000 0.455 6 Q N 0.114 119.955 119.800 0.068 0.000 2.020 6 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 6 Q C 2.355 178.375 176.000 0.033 0.000 0.982 6 Q CA 1.996 57.820 55.803 0.036 0.000 0.838 6 Q CB -0.105 28.642 28.738 0.015 0.000 0.899 6 Q HN 0.720 nan 8.270 nan 0.000 0.423 7 E N 0.190 120.418 120.200 0.047 0.000 2.130 7 E HA -0.222 4.128 4.350 0.000 0.000 0.196 7 E C 1.981 178.601 176.600 0.034 0.000 0.998 7 E CA 1.289 57.713 56.400 0.040 0.000 0.806 7 E CB -0.163 29.576 29.700 0.064 0.000 0.738 7 E HN 0.456 nan 8.360 nan 0.000 0.459 8 I N 0.521 121.114 120.570 0.038 0.000 2.286 8 I HA -0.201 3.969 4.170 0.000 0.000 0.245 8 I C 2.424 178.552 176.117 0.018 0.000 1.104 8 I CA 0.835 62.151 61.300 0.025 0.000 1.397 8 I CB -0.195 37.819 38.000 0.023 0.000 1.072 8 I HN 0.020 nan 8.210 nan 0.000 0.417 9 R N 0.622 121.134 120.500 0.019 0.000 2.189 9 R HA -0.106 4.234 4.340 0.000 0.000 0.218 9 R C 1.349 177.655 176.300 0.011 0.000 1.074 9 R CA 0.944 57.052 56.100 0.013 0.000 0.991 9 R CB -0.270 30.038 30.300 0.013 0.000 0.883 9 R HN 0.403 nan 8.270 nan 0.000 0.457 10 D N 0.478 120.885 120.400 0.012 0.000 2.277 10 D HA -0.001 4.639 4.640 0.000 0.000 0.208 10 D C 0.832 177.137 176.300 0.007 0.000 0.962 10 D CA 0.662 54.667 54.000 0.008 0.000 0.865 10 D CB 0.141 40.944 40.800 0.006 0.000 0.939 10 D HN 0.145 nan 8.370 nan 0.000 0.510 11 M N 0.302 119.907 119.600 0.009 0.000 2.245 11 M HA 0.035 4.515 4.480 0.000 0.000 0.330 11 M C 0.961 177.264 176.300 0.006 0.000 1.098 11 M CA 0.284 55.589 55.300 0.008 0.000 1.172 11 M CB 0.885 33.491 32.600 0.010 0.000 1.467 11 M HN -0.243 nan 8.290 nan 0.000 0.454 12 T N 1.085 115.642 114.554 0.005 0.000 2.828 12 T HA 0.192 4.542 4.350 0.000 0.000 0.290 12 T C -1.815 172.887 174.700 0.004 0.000 1.019 12 T CA -1.728 60.375 62.100 0.004 0.000 1.031 12 T CB 0.763 69.633 68.868 0.003 0.000 1.001 12 T HN 0.394 nan 8.240 nan 0.000 0.531 13 P HA -0.026 nan 4.420 nan 0.000 0.217 13 P C 0.994 178.296 177.300 0.003 0.000 1.148 13 P CA 1.190 64.292 63.100 0.003 0.000 0.828 13 P CB -0.027 31.674 31.700 0.003 0.000 0.783 14 A N -0.550 122.271 122.820 0.003 0.000 2.066 14 A HA -0.152 4.168 4.320 0.000 0.000 0.218 14 A C 2.004 179.589 177.584 0.003 0.000 1.157 14 A CA 1.250 53.288 52.037 0.003 0.000 0.670 14 A CB -0.827 18.174 19.000 0.002 0.000 0.804 14 A HN 0.195 nan 8.150 nan 0.000 0.453 15 E N -0.393 119.810 120.200 0.004 0.000 2.170 15 E HA -0.067 4.283 4.350 0.000 0.000 0.191 15 E C 2.165 178.768 176.600 0.005 0.000 0.981 15 E CA 0.426 56.828 56.400 0.005 0.000 0.830 15 E CB -0.077 29.626 29.700 0.005 0.000 0.775 15 E HN 0.517 nan 8.360 nan 0.000 0.470 16 R N 0.946 121.449 120.500 0.005 0.000 2.092 16 R HA -0.086 4.254 4.340 0.000 0.000 0.231 16 R C 2.012 178.314 176.300 0.004 0.000 1.119 16 R CA 0.825 56.928 56.100 0.005 0.000 0.970 16 R CB -0.116 30.187 30.300 0.005 0.000 0.864 16 R HN 0.152 nan 8.270 nan 0.000 0.440 17 E N 0.915 121.116 120.200 0.003 0.000 2.072 17 E HA -0.116 4.234 4.350 0.000 0.000 0.191 17 E C 2.022 178.623 176.600 0.002 0.000 0.985 17 E CA 1.315 57.716 56.400 0.002 0.000 0.801 17 E CB -0.101 29.600 29.700 0.002 0.000 0.750 17 E HN 0.316 nan 8.360 nan 0.000 0.452 18 A N 1.314 124.135 122.820 0.003 0.000 1.897 18 A HA -0.164 4.156 4.320 0.000 0.000 0.215 18 A C 2.081 179.667 177.584 0.003 0.000 1.181 18 A CA 1.595 53.634 52.037 0.003 0.000 0.620 18 A CB -0.318 18.683 19.000 0.003 0.000 0.821 18 A HN 0.120 nan 8.150 nan 0.000 0.443 19 E N -0.260 119.942 120.200 0.004 0.000 2.265 19 E HA -0.136 4.214 4.350 0.000 0.000 0.196 19 E C 1.613 178.215 176.600 0.003 0.000 0.996 19 E CA 0.873 57.276 56.400 0.005 0.000 0.832 19 E CB -0.356 29.348 29.700 0.006 0.000 0.756 19 E HN 0.427 nan 8.360 nan 0.000 0.491 20 L N 0.783 122.007 121.223 0.002 0.000 1.982 20 L HA -0.103 4.237 4.340 0.000 0.000 0.206 20 L C 1.514 178.384 176.870 0.001 0.000 1.078 20 L CA 2.199 57.040 54.840 0.001 0.000 0.749 20 L CB -0.756 41.304 42.059 0.001 0.000 0.894 20 L HN 0.051 nan 8.230 nan 0.000 0.436 21 D N -0.170 120.230 120.400 0.001 0.000 2.228 21 D HA -0.215 4.425 4.640 0.000 0.000 0.203 21 D C 1.707 178.008 176.300 0.001 0.000 0.988 21 D CA 1.416 55.416 54.000 0.001 0.000 0.864 21 D CB -0.275 40.526 40.800 0.001 0.000 0.928 21 D HN 0.491 nan 8.370 nan 0.000 0.469 22 D N 0.063 120.464 120.400 0.001 0.000 2.149 22 D HA -0.032 4.608 4.640 0.000 0.000 0.201 22 D C 2.394 178.694 176.300 0.001 0.000 0.972 22 D CA 0.297 54.298 54.000 0.001 0.000 0.835 22 D CB 0.070 40.872 40.800 0.002 0.000 0.966 22 D HN 0.256 nan 8.370 nan 0.000 0.476 23 L N 0.684 121.907 121.223 0.000 0.000 2.068 23 L HA -0.091 4.249 4.340 0.000 0.000 0.204 23 L C 2.509 179.378 176.870 -0.002 0.000 1.076 23 L CA 0.869 55.708 54.840 -0.001 0.000 0.753 23 L CB -0.136 41.921 42.059 -0.002 0.000 0.910 23 L HN -0.111 nan 8.230 nan 0.000 0.439 24 K N -0.444 119.955 120.400 -0.002 0.000 2.020 24 K HA -0.198 4.122 4.320 0.000 0.000 0.212 24 K C 2.068 178.667 176.600 -0.002 0.000 1.050 24 K CA 2.121 58.407 56.287 -0.002 0.000 0.929 24 K CB -0.366 32.133 32.500 -0.001 0.000 0.714 24 K HN 0.247 nan 8.250 nan 0.000 0.443 25 T N 0.900 115.453 114.554 -0.001 0.000 2.699 25 T HA -0.207 4.143 4.350 0.000 0.000 0.268 25 T C 1.733 176.433 174.700 -0.001 0.000 1.036 25 T CA 1.580 63.679 62.100 -0.001 0.000 1.147 25 T CB -0.175 68.693 68.868 -0.000 0.000 0.862 25 T HN 0.387 nan 8.240 nan 0.000 0.446 26 E N 0.075 120.274 120.200 -0.001 0.000 2.118 26 E HA -0.150 4.200 4.350 0.000 0.000 0.195 26 E C 2.128 178.727 176.600 -0.002 0.000 0.992 26 E CA 0.841 57.240 56.400 -0.001 0.000 0.804 26 E CB -0.138 29.561 29.700 -0.002 0.000 0.741 26 E HN 0.270 nan 8.360 nan 0.000 0.458 27 L N 0.658 121.880 121.223 -0.003 0.000 2.027 27 L HA -0.103 4.237 4.340 0.000 0.000 0.206 27 L C 2.284 179.153 176.870 -0.003 0.000 1.074 27 L CA 1.258 56.096 54.840 -0.003 0.000 0.745 27 L CB -0.678 41.379 42.059 -0.004 0.000 0.898 27 L HN 0.252 nan 8.230 nan 0.000 0.433 28 L N 0.049 121.270 121.223 -0.002 0.000 2.042 28 L HA -0.223 4.117 4.340 0.000 0.000 0.210 28 L C 2.164 179.033 176.870 -0.001 0.000 1.076 28 L CA 1.788 56.627 54.840 -0.002 0.000 0.749 28 L CB -0.943 41.115 42.059 -0.001 0.000 0.893 28 L HN 0.394 nan 8.230 nan 0.000 0.432 29 N N -0.462 118.237 118.700 -0.001 0.000 2.459 29 N HA -0.058 4.682 4.740 0.000 0.000 0.181 29 N C 1.662 177.171 175.510 -0.001 0.000 1.046 29 N CA 1.102 54.151 53.050 -0.001 0.000 0.904 29 N CB -0.052 38.434 38.487 -0.001 0.000 0.964 29 N HN 0.534 nan 8.380 nan 0.000 0.444 30 A N 1.333 124.152 122.820 -0.002 0.000 1.903 30 A HA 0.023 4.343 4.320 0.000 0.000 0.213 30 A C 2.191 179.774 177.584 -0.002 0.000 1.185 30 A CA 0.568 52.604 52.037 -0.002 0.000 0.628 30 A CB -0.216 18.783 19.000 -0.003 0.000 0.830 30 A HN 0.129 nan 8.150 nan 0.000 0.446 31 R N -0.230 120.269 120.500 -0.002 0.000 2.193 31 R HA -0.018 4.322 4.340 0.000 0.000 0.229 31 R C 2.235 178.534 176.300 -0.002 0.000 1.110 31 R CA 0.963 57.061 56.100 -0.002 0.000 0.988 31 R CB -0.310 29.988 30.300 -0.002 0.000 0.871 31 R HN 0.521 nan 8.270 nan 0.000 0.458 32 A N 0.406 123.225 122.820 -0.001 0.000 1.874 32 A HA -0.046 4.274 4.320 0.000 0.000 0.214 32 A C 2.203 179.786 177.584 -0.001 0.000 1.189 32 A CA 0.860 52.897 52.037 -0.001 0.000 0.615 32 A CB -0.257 18.743 19.000 -0.001 0.000 0.830 32 A HN 0.099 nan 8.150 nan 0.000 0.443 33 V N 0.279 120.192 119.914 -0.001 0.000 2.759 33 V HA -0.249 3.871 4.120 0.000 0.000 0.256 33 V C 2.573 178.666 176.094 -0.001 0.000 1.080 33 V CA 2.151 64.451 62.300 -0.001 0.000 1.101 33 V CB -0.663 31.159 31.823 -0.001 0.000 0.698 33 V HN 0.783 nan 8.190 nan 0.000 0.477 34 Q N -0.015 119.785 119.800 -0.001 0.000 2.163 34 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 34 Q C 2.209 178.208 176.000 -0.001 0.000 0.954 34 Q CA 1.229 57.031 55.803 -0.002 0.000 0.851 34 Q CB -0.169 28.567 28.738 -0.002 0.000 0.928 34 Q HN 0.583 nan 8.270 nan 0.000 0.459 35 A N 0.510 123.329 122.820 -0.001 0.000 2.015 35 A HA 0.069 4.389 4.320 0.000 0.000 0.219 35 A C 1.893 179.477 177.584 -0.001 0.000 1.163 35 A CA 1.241 53.278 52.037 -0.001 0.000 0.646 35 A CB -0.434 18.565 19.000 -0.001 0.000 0.806 35 A HN 0.440 nan 8.150 nan 0.000 0.448 36 A N -1.168 121.652 122.820 -0.001 0.000 2.411 36 A HA 0.448 4.768 4.320 0.000 0.000 0.251 36 A C 1.628 179.212 177.584 -0.001 0.000 1.317 36 A CA 0.840 52.877 52.037 -0.001 0.000 0.904 36 A CB -1.325 17.675 19.000 -0.001 0.000 0.993 36 A HN 1.709 nan 8.150 nan 0.000 0.504 37 G N -0.707 108.093 108.800 -0.001 0.000 2.225 37 G HA2 -0.167 3.793 3.960 0.000 0.000 0.272 37 G HA3 -0.167 3.793 3.960 0.000 0.000 0.272 37 G C 0.813 175.712 174.900 -0.001 0.000 0.996 37 G CA 0.503 45.603 45.100 -0.001 0.000 0.710 37 G HN 1.523 nan 8.290 nan 0.000 0.522 38 G N -0.728 108.072 108.800 -0.001 0.000 2.305 38 G HA2 0.537 4.497 3.960 0.000 0.000 0.243 38 G HA3 0.537 4.497 3.960 0.000 0.000 0.243 38 G C 1.085 175.984 174.900 -0.001 0.000 1.288 38 G CA 0.522 45.622 45.100 -0.001 0.000 0.901 38 G HN 1.348 nan 8.290 nan 0.000 0.516 39 A N 4.157 126.976 122.820 -0.001 0.000 2.132 39 A HA 0.224 4.544 4.320 0.000 0.000 0.213 39 A C -0.076 177.508 177.584 -0.001 0.000 1.154 39 A CA 0.324 52.361 52.037 -0.001 0.000 0.753 39 A CB -0.282 18.718 19.000 -0.001 0.000 0.826 39 A HN 0.578 nan 8.150 nan 0.000 0.469 40 P HA 0.071 nan 4.420 nan 0.000 0.262 40 P C -0.384 176.915 177.300 -0.001 0.000 1.647 40 P CA 0.301 63.401 63.100 -0.001 0.000 0.865 40 P CB -0.490 31.209 31.700 -0.000 0.000 1.834 41 E N 1.063 121.262 120.200 -0.001 0.000 2.330 41 E HA 0.371 4.721 4.350 0.000 0.000 0.256 41 E C 0.250 176.849 176.600 -0.002 0.000 1.146 41 E CA -0.755 55.644 56.400 -0.002 0.000 0.945 41 E CB 0.610 30.309 29.700 -0.002 0.000 1.182 41 E HN 0.123 nan 8.360 nan 0.000 0.480 42 N N 0.859 119.558 118.700 -0.002 0.000 3.029 42 N HA 0.080 4.820 4.740 0.000 0.000 0.198 42 N C -2.462 173.046 175.510 -0.004 0.000 1.444 42 N CA -0.454 52.594 53.050 -0.003 0.000 0.784 42 N CB 1.080 39.565 38.487 -0.002 0.000 1.539 42 N HN 0.187 nan 8.380 nan 0.000 0.582 43 P HA -0.224 nan 4.420 nan 0.000 0.220 43 P C 1.480 178.777 177.300 -0.006 0.000 1.149 43 P CA 1.573 64.671 63.100 -0.005 0.000 0.829 43 P CB 0.307 32.004 31.700 -0.004 0.000 0.772 44 G N -0.348 108.448 108.800 -0.007 0.000 2.484 44 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 44 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 44 G C 1.614 176.507 174.900 -0.011 0.000 1.219 44 G CA 0.758 45.852 45.100 -0.009 0.000 0.791 44 G HN 0.210 nan 8.290 nan 0.000 0.550 45 R N -0.264 120.230 120.500 -0.010 0.000 2.096 45 R HA -0.060 4.280 4.340 0.000 0.000 0.240 45 R C 2.591 178.885 176.300 -0.010 0.000 1.139 45 R CA 1.404 57.497 56.100 -0.011 0.000 0.952 45 R CB -0.620 29.675 30.300 -0.008 0.000 0.854 45 R HN 0.436 nan 8.270 nan 0.000 0.436 46 I N 1.113 121.678 120.570 -0.008 0.000 2.381 46 I HA -0.354 3.816 4.170 0.000 0.000 0.255 46 I C 2.371 178.483 176.117 -0.009 0.000 1.140 46 I CA 1.521 62.817 61.300 -0.007 0.000 1.404 46 I CB -0.013 37.984 38.000 -0.006 0.000 1.075 46 I HN 0.157 nan 8.210 nan 0.000 0.433 47 K N -0.059 120.335 120.400 -0.010 0.000 2.242 47 K HA -0.085 4.235 4.320 0.000 0.000 0.200 47 K C 1.865 178.455 176.600 -0.016 0.000 1.050 47 K CA 0.513 56.793 56.287 -0.012 0.000 0.981 47 K CB 0.147 32.640 32.500 -0.012 0.000 0.795 47 K HN 0.174 nan 8.250 nan 0.000 0.477 48 E N 1.213 121.402 120.200 -0.018 0.000 2.107 48 E HA -0.106 4.244 4.350 0.000 0.000 0.191 48 E C 2.060 178.646 176.600 -0.023 0.000 0.982 48 E CA 0.632 57.017 56.400 -0.025 0.000 0.809 48 E CB -0.054 29.628 29.700 -0.029 0.000 0.756 48 E HN 0.330 nan 8.360 nan 0.000 0.459 49 L N 0.550 121.763 121.223 -0.017 0.000 2.012 49 L HA -0.199 4.141 4.340 0.000 0.000 0.210 49 L C 2.638 179.500 176.870 -0.013 0.000 1.073 49 L CA 1.367 56.199 54.840 -0.013 0.000 0.748 49 L CB -0.351 41.703 42.059 -0.009 0.000 0.891 49 L HN 0.067 nan 8.230 nan 0.000 0.431 50 R N 0.049 120.542 120.500 -0.012 0.000 2.083 50 R HA -0.174 4.166 4.340 0.000 0.000 0.237 50 R C 2.329 178.622 176.300 -0.012 0.000 1.137 50 R CA 1.329 57.422 56.100 -0.010 0.000 0.951 50 R CB -0.321 29.973 30.300 -0.009 0.000 0.851 50 R HN 0.351 nan 8.270 nan 0.000 0.434 51 K N 0.468 120.859 120.400 -0.016 0.000 2.057 51 K HA -0.082 4.238 4.320 0.000 0.000 0.207 51 K C 2.259 178.846 176.600 -0.021 0.000 1.049 51 K CA 1.287 57.562 56.287 -0.019 0.000 0.931 51 K CB -0.178 32.306 32.500 -0.026 0.000 0.714 51 K HN 0.155 nan 8.250 nan 0.000 0.440 52 A N 1.773 124.579 122.820 -0.023 0.000 1.883 52 A HA -0.181 4.139 4.320 0.000 0.000 0.217 52 A C 2.117 179.694 177.584 -0.013 0.000 1.186 52 A CA 1.471 53.495 52.037 -0.021 0.000 0.624 52 A CB -0.708 18.280 19.000 -0.021 0.000 0.822 52 A HN 0.203 nan 8.150 nan 0.000 0.444 53 I N -0.278 120.286 120.570 -0.010 0.000 2.335 53 I HA -0.287 3.883 4.170 0.000 0.000 0.251 53 I C 2.880 178.994 176.117 -0.006 0.000 1.129 53 I CA 1.027 62.323 61.300 -0.007 0.000 1.402 53 I CB -0.378 37.619 38.000 -0.006 0.000 1.069 53 I HN 0.378 nan 8.210 nan 0.000 0.424 54 A N 0.915 123.731 122.820 -0.007 0.000 1.897 54 A HA -0.153 4.167 4.320 0.000 0.000 0.215 54 A C 2.401 179.982 177.584 -0.005 0.000 1.181 54 A CA 1.157 53.190 52.037 -0.006 0.000 0.620 54 A CB -0.433 18.562 19.000 -0.007 0.000 0.821 54 A HN 0.276 nan 8.150 nan 0.000 0.443 55 R N -0.351 120.145 120.500 -0.007 0.000 2.082 55 R HA -0.085 4.255 4.340 0.000 0.000 0.234 55 R C 2.033 178.332 176.300 -0.001 0.000 1.136 55 R CA 1.826 57.923 56.100 -0.005 0.000 0.935 55 R CB -0.591 29.704 30.300 -0.008 0.000 0.842 55 R HN 0.550 nan 8.270 nan 0.000 0.430 56 I N 1.124 121.693 120.570 -0.001 0.000 2.151 56 I HA -0.364 3.806 4.170 0.000 0.000 0.243 56 I C 2.228 178.346 176.117 0.002 0.000 1.080 56 I CA 1.615 62.916 61.300 0.002 0.000 1.339 56 I CB -0.306 37.695 38.000 0.002 0.000 1.039 56 I HN 0.194 nan 8.210 nan 0.000 0.409 57 K N 0.059 120.459 120.400 0.000 0.000 2.097 57 K HA -0.147 4.173 4.320 0.000 0.000 0.206 57 K C 2.072 178.672 176.600 0.001 0.000 1.049 57 K CA 1.917 58.205 56.287 0.000 0.000 0.933 57 K CB -0.309 32.190 32.500 -0.001 0.000 0.717 57 K HN 0.347 nan 8.250 nan 0.000 0.442 58 T N 1.597 116.152 114.554 0.000 0.000 2.821 58 T HA -0.073 4.277 4.350 0.000 0.000 0.267 58 T C 1.785 176.487 174.700 0.002 0.000 1.046 58 T CA 0.859 62.959 62.100 0.001 0.000 1.139 58 T CB -0.030 68.838 68.868 0.000 0.000 0.871 58 T HN 0.047 nan 8.240 nan 0.000 0.454 59 I N 1.703 122.275 120.570 0.003 0.000 2.202 59 I HA -0.100 4.070 4.170 0.000 0.000 0.242 59 I C 2.552 178.671 176.117 0.004 0.000 1.091 59 I CA 1.281 62.584 61.300 0.005 0.000 1.368 59 I CB -1.399 36.605 38.000 0.007 0.000 1.058 59 I HN 0.362 nan 8.210 nan 0.000 0.410 60 Q N 0.492 120.294 119.800 0.003 0.000 2.152 60 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 60 Q C 2.258 178.260 176.000 0.002 0.000 0.985 60 Q CA 1.752 57.557 55.803 0.003 0.000 0.863 60 Q CB -0.483 28.256 28.738 0.002 0.000 0.904 60 Q HN 0.626 nan 8.270 nan 0.000 0.422 61 G N 0.530 109.331 108.800 0.002 0.000 2.421 61 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 61 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 61 G C 1.097 175.999 174.900 0.002 0.000 1.143 61 G CA 0.342 45.443 45.100 0.002 0.000 0.784 61 G HN 0.287 nan 8.290 nan 0.000 0.541 62 E N 0.233 120.435 120.200 0.003 0.000 2.072 62 E HA -0.066 4.284 4.350 0.000 0.000 0.190 62 E C 2.061 178.663 176.600 0.003 0.000 0.982 62 E CA 0.771 57.172 56.400 0.003 0.000 0.803 62 E CB 0.110 29.813 29.700 0.004 0.000 0.755 62 E HN 0.287 nan 8.360 nan 0.000 0.453 63 E N -0.723 119.479 120.200 0.003 0.000 2.502 63 E HA 0.026 4.376 4.350 0.000 0.000 0.194 63 E C 1.115 177.716 176.600 0.002 0.000 1.062 63 E CA 0.676 57.077 56.400 0.003 0.000 0.867 63 E CB 0.772 30.474 29.700 0.004 0.000 0.888 63 E HN 0.381 nan 8.360 nan 0.000 0.510 64 G N 1.271 110.072 108.800 0.002 0.000 2.141 64 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 64 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 64 G C -0.067 174.835 174.900 0.002 0.000 0.982 64 G CA 0.232 45.333 45.100 0.002 0.000 0.662 64 G HN 0.282 nan 8.290 nan 0.000 0.527 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000