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 2hld_1_Q DATA FIRST_RESID 12 DATA SEQUENCE LQFALPHEXX XXXXXXXQVN LPAKSGRIGV LANHVPTVEQ LLPGVVXXXX DATA SEQUENCE XXXXXXXFIS GGFATVQPDS QLCVTAIEAX XXXXXSQENI KNLLAEAKXX DATA SEQUENCE XXXXXXXXXX XXXXQVEVLE NLQSVL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.868 176.870 -0.003 0.000 1.165 12 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 12 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 13 Q N 0.944 120.743 119.800 -0.002 0.000 3.247 13 Q HA 0.742 5.082 4.340 0.000 0.000 0.326 13 Q C 0.029 176.027 176.000 -0.004 0.000 1.402 13 Q CA 0.580 56.381 55.803 -0.004 0.000 0.994 13 Q CB -0.424 28.313 28.738 -0.002 0.000 1.647 13 Q HN 2.553 nan 8.270 nan 0.000 0.523 14 F N -0.811 119.135 119.950 -0.006 0.000 2.946 14 F HA 0.789 5.316 4.527 0.000 0.000 0.375 14 F C 0.114 175.906 175.800 -0.012 0.000 1.320 14 F CA -0.979 57.018 58.000 -0.005 0.000 1.181 14 F CB -0.275 38.725 39.000 -0.000 0.000 2.051 14 F HN 0.807 nan 8.300 nan 0.000 0.622 15 A N 0.611 123.418 122.820 -0.022 0.000 2.309 15 A HA 1.064 5.384 4.320 0.000 0.000 0.317 15 A C 0.132 177.675 177.584 -0.068 0.000 1.134 15 A CA 0.032 52.044 52.037 -0.042 0.000 0.866 15 A CB 0.702 19.678 19.000 -0.041 0.000 1.329 15 A HN 2.397 nan 8.150 nan 0.000 0.477 16 L N -0.661 120.486 121.223 -0.126 0.000 2.397 16 L HA 0.773 5.113 4.340 0.000 0.000 0.266 16 L C -1.078 175.649 176.870 -0.238 0.000 1.040 16 L CA -1.204 53.516 54.840 -0.200 0.000 0.800 16 L CB -0.615 41.260 42.059 -0.308 0.000 1.324 16 L HN 0.685 nan 8.230 nan 0.000 0.469 17 P HA -0.161 nan 4.420 nan 0.000 0.217 17 P C 1.013 178.268 177.300 -0.076 0.000 1.150 17 P CA 2.310 65.340 63.100 -0.117 0.000 0.832 17 P CB -0.080 31.597 31.700 -0.038 0.000 0.787 18 H N -2.354 116.719 119.070 0.005 0.000 2.370 18 H HA 0.239 4.795 4.556 0.000 0.000 0.304 18 H C 1.152 176.483 175.328 0.004 0.000 1.055 18 H CA 0.194 56.245 56.048 0.004 0.000 1.373 18 H CB -0.755 29.009 29.762 0.004 0.000 1.423 18 H HN -0.024 nan 8.280 nan 0.000 0.533 30 V N -0.094 119.819 119.914 -0.002 0.000 2.347 30 V HA 0.902 5.022 4.120 0.000 0.000 0.280 30 V C 0.077 176.169 176.094 -0.003 0.000 1.021 30 V CA -0.249 62.050 62.300 -0.002 0.000 0.847 30 V CB 1.111 32.933 31.823 -0.001 0.000 0.990 30 V HN 1.461 nan 8.190 nan 0.000 0.444 31 N N 3.373 122.070 118.700 -0.004 0.000 2.476 31 N HA 0.909 5.649 4.740 0.000 0.000 0.257 31 N C -0.684 174.821 175.510 -0.009 0.000 0.970 31 N CA 0.261 53.307 53.050 -0.007 0.000 0.938 31 N CB 1.449 39.932 38.487 -0.006 0.000 1.144 31 N HN 2.005 nan 8.380 nan 0.000 0.500 32 L N 0.639 121.855 121.223 -0.012 0.000 2.331 32 L HA 1.050 5.390 4.340 0.000 0.000 0.275 32 L C -1.440 175.416 176.870 -0.024 0.000 1.022 32 L CA -1.714 53.116 54.840 -0.016 0.000 0.812 32 L CB 1.166 43.215 42.059 -0.018 0.000 1.257 32 L HN 0.630 nan 8.230 nan 0.000 0.435 33 P HA 0.578 nan 4.420 nan 0.000 0.235 33 P C 0.336 177.605 177.300 -0.050 0.000 1.765 33 P CA 0.728 63.809 63.100 -0.033 0.000 1.034 33 P CB -0.413 31.270 31.700 -0.028 0.000 1.984 34 A N 1.474 124.263 122.820 -0.051 0.000 2.262 34 A HA 0.626 4.946 4.320 0.000 0.000 0.273 34 A C 1.196 178.731 177.584 -0.083 0.000 1.202 34 A CA 0.311 52.306 52.037 -0.071 0.000 0.811 34 A CB -0.008 18.959 19.000 -0.055 0.000 1.159 34 A HN 0.604 nan 8.150 nan 0.000 0.505 35 K N -0.317 120.023 120.400 -0.100 0.000 2.361 35 K HA 0.507 4.827 4.320 0.000 0.000 0.283 35 K C 1.067 177.627 176.600 -0.066 0.000 1.078 35 K CA 1.335 57.560 56.287 -0.104 0.000 1.041 35 K CB -1.569 30.861 32.500 -0.116 0.000 0.932 35 K HN 2.569 nan 8.250 nan 0.000 0.462 36 S N -0.354 115.310 115.700 -0.059 0.000 3.017 36 S HA -0.072 4.398 4.470 0.000 0.000 0.283 36 S C 1.096 175.676 174.600 -0.032 0.000 1.304 36 S CA 2.040 60.216 58.200 -0.040 0.000 1.224 36 S CB -1.812 61.368 63.200 -0.034 0.000 1.480 36 S HN 2.341 nan 8.310 nan 0.000 0.698 37 G N -1.801 106.978 108.800 -0.035 0.000 2.753 37 G HA2 0.780 4.740 3.960 0.000 0.000 0.297 37 G HA3 0.780 4.740 3.960 0.000 0.000 0.297 37 G C -0.530 174.352 174.900 -0.029 0.000 1.430 37 G CA 0.628 45.712 45.100 -0.028 0.000 1.040 37 G HN 1.506 nan 8.290 nan 0.000 0.530 38 R N 0.284 120.769 120.500 -0.024 0.000 4.154 38 R HA 0.651 4.991 4.340 0.000 0.000 0.186 38 R C 0.924 177.213 176.300 -0.020 0.000 1.750 38 R CA 0.357 56.443 56.100 -0.023 0.000 1.431 38 R CB -1.552 28.737 30.300 -0.018 0.000 1.383 38 R HN 1.900 nan 8.270 nan 0.000 0.788 39 I N 0.046 120.603 120.570 -0.022 0.000 2.754 39 I HA 0.727 4.897 4.170 0.000 0.000 0.285 39 I C 1.048 177.156 176.117 -0.015 0.000 1.166 39 I CA -0.213 61.076 61.300 -0.018 0.000 1.417 39 I CB 0.999 38.987 38.000 -0.019 0.000 1.382 39 I HN 0.704 nan 8.210 nan 0.000 0.588 40 G N 2.328 111.121 108.800 -0.011 0.000 2.498 40 G HA2 0.970 4.930 3.960 0.000 0.000 0.312 40 G HA3 0.970 4.930 3.960 0.000 0.000 0.312 40 G C -0.816 174.080 174.900 -0.006 0.000 1.230 40 G CA 0.081 45.175 45.100 -0.009 0.000 0.968 40 G HN 2.291 nan 8.290 nan 0.000 0.481 41 V N -1.439 118.472 119.914 -0.005 0.000 3.049 41 V HA 0.872 4.992 4.120 0.000 0.000 0.309 41 V C 0.620 176.713 176.094 -0.002 0.000 1.148 41 V CA -0.070 62.228 62.300 -0.003 0.000 0.990 41 V CB 1.257 33.078 31.823 -0.002 0.000 1.039 41 V HN 1.715 nan 8.190 nan 0.000 0.430 42 L N 0.831 122.053 121.223 -0.001 0.000 2.738 42 L HA 0.941 5.281 4.340 0.000 0.000 0.175 42 L C 1.684 178.554 176.870 0.000 0.000 1.125 42 L CA 1.794 56.634 54.840 -0.001 0.000 0.857 42 L CB -0.449 41.609 42.059 -0.001 0.000 1.300 42 L HN 2.227 nan 8.230 nan 0.000 0.499 43 A N -1.634 121.186 122.820 0.000 0.000 2.680 43 A HA 0.630 4.950 4.320 0.000 0.000 0.183 43 A C 0.533 178.118 177.584 0.001 0.000 1.506 43 A CA 1.273 53.311 52.037 0.001 0.000 1.119 43 A CB -0.474 18.526 19.000 0.001 0.000 1.424 43 A HN 1.872 nan 8.150 nan 0.000 0.540 44 N N -1.936 116.764 118.700 0.001 0.000 2.494 44 N HA 0.749 5.489 4.740 0.000 0.000 0.270 44 N C -0.542 174.968 175.510 0.001 0.000 1.285 44 N CA 0.918 53.969 53.050 0.001 0.000 0.812 44 N CB 0.951 39.438 38.487 0.001 0.000 1.557 44 N HN 1.550 nan 8.380 nan 0.000 0.487 45 H N -2.098 116.974 119.070 0.002 0.000 3.365 45 H HA 1.041 5.597 4.556 0.000 0.000 0.287 45 H C 0.106 175.436 175.328 0.003 0.000 1.597 45 H CA 0.445 56.495 56.048 0.002 0.000 1.192 45 H CB -0.032 29.732 29.762 0.002 0.000 1.829 45 H HN 1.806 nan 8.280 nan 0.000 0.739 46 V N -0.965 118.951 119.914 0.004 0.000 3.463 46 V HA 0.844 4.964 4.120 0.000 0.000 0.302 46 V C -1.411 174.687 176.094 0.007 0.000 1.097 46 V CA -1.057 61.246 62.300 0.005 0.000 1.003 46 V CB 0.228 32.053 31.823 0.004 0.000 1.229 46 V HN 1.401 nan 8.190 nan 0.000 0.444 47 P HA 0.680 nan 4.420 nan 0.000 0.231 47 P C -0.262 177.046 177.300 0.014 0.000 1.811 47 P CA 1.115 64.221 63.100 0.010 0.000 1.051 47 P CB -1.018 30.687 31.700 0.008 0.000 1.951 48 T N -1.480 113.084 114.554 0.016 0.000 2.868 48 T HA 0.767 5.117 4.350 0.000 0.000 0.306 48 T C -0.684 174.034 174.700 0.030 0.000 1.224 48 T CA 0.040 62.153 62.100 0.021 0.000 1.012 48 T CB 1.391 70.267 68.868 0.013 0.000 1.221 48 T HN 0.685 nan 8.240 nan 0.000 0.499 49 V N 0.550 120.491 119.914 0.044 0.000 2.488 49 V HA 0.925 5.045 4.120 0.000 0.000 0.293 49 V C 0.093 176.223 176.094 0.061 0.000 1.027 49 V CA -0.004 62.337 62.300 0.069 0.000 0.862 49 V CB 0.410 32.298 31.823 0.109 0.000 1.008 49 V HN 1.453 nan 8.190 nan 0.000 0.428 50 E N 2.708 122.915 120.200 0.012 0.000 4.068 50 E HA 0.623 4.973 4.350 0.000 0.000 0.355 50 E C 0.346 176.809 176.600 -0.229 0.000 1.511 50 E CA 0.488 56.845 56.400 -0.071 0.000 1.957 50 E CB 0.293 29.950 29.700 -0.071 0.000 1.345 50 E HN 1.176 nan 8.360 nan 0.000 0.796 51 Q N -1.289 118.291 119.800 -0.366 0.000 3.761 51 Q HA 0.488 4.828 4.340 0.000 0.000 0.206 51 Q C -0.558 175.159 176.000 -0.471 0.000 0.900 51 Q CA -0.089 55.253 55.803 -0.767 0.000 0.737 51 Q CB 0.341 28.683 28.738 -0.660 0.000 1.454 51 Q HN 0.967 nan 8.270 nan 0.000 0.448 52 L N 0.857 121.873 121.223 -0.345 0.000 2.543 52 L HA 0.639 4.979 4.340 0.000 0.000 0.285 52 L C 0.099 176.892 176.870 -0.128 0.000 1.236 52 L CA 1.034 55.777 54.840 -0.161 0.000 0.871 52 L CB -0.989 41.027 42.059 -0.072 0.000 1.121 52 L HN 0.559 nan 8.230 nan 0.000 0.501 53 L N 2.347 123.521 121.223 -0.082 0.000 2.279 53 L HA 1.016 5.356 4.340 0.000 0.000 0.262 53 L C -0.975 175.878 176.870 -0.028 0.000 1.019 53 L CA -1.341 53.468 54.840 -0.052 0.000 0.823 53 L CB 0.914 42.941 42.059 -0.052 0.000 1.358 53 L HN 1.249 nan 8.230 nan 0.000 0.432 54 P HA 0.577 nan 4.420 nan 0.000 0.267 54 P C 0.329 177.624 177.300 -0.008 0.000 1.209 54 P CA 1.012 64.108 63.100 -0.006 0.000 0.763 54 P CB 0.100 31.799 31.700 -0.002 0.000 0.816 55 G N -0.713 108.084 108.800 -0.005 0.000 2.352 55 G HA2 0.517 4.477 3.960 0.000 0.000 0.283 55 G HA3 0.517 4.477 3.960 0.000 0.000 0.283 55 G C -0.374 174.524 174.900 -0.003 0.000 1.308 55 G CA 0.001 45.098 45.100 -0.005 0.000 0.892 55 G HN 0.985 nan 8.290 nan 0.000 0.504 56 V N -0.706 119.206 119.914 -0.004 0.000 2.655 56 V HA 0.757 4.877 4.120 0.000 0.000 0.300 56 V C 1.331 177.422 176.094 -0.004 0.000 1.044 56 V CA 0.912 63.210 62.300 -0.002 0.000 1.095 56 V CB 0.458 32.280 31.823 -0.002 0.000 0.952 56 V HN 2.190 nan 8.190 nan 0.000 0.485 70 I N -0.179 120.398 120.570 0.011 0.000 3.006 70 I HA 0.902 5.072 4.170 0.000 0.000 0.306 70 I C 1.012 177.138 176.117 0.015 0.000 1.250 70 I CA -0.142 61.166 61.300 0.014 0.000 0.996 70 I CB 1.179 39.184 38.000 0.009 0.000 1.261 70 I HN 2.547 nan 8.210 nan 0.000 0.442 71 S N 0.630 116.343 115.700 0.022 0.000 2.428 71 S HA 0.534 5.004 4.470 0.000 0.000 0.230 71 S C 1.737 176.350 174.600 0.021 0.000 1.014 71 S CA 1.964 60.178 58.200 0.025 0.000 0.957 71 S CB -0.108 63.113 63.200 0.034 0.000 0.784 71 S HN 2.920 nan 8.310 nan 0.000 0.499 72 G N -1.911 106.901 108.800 0.020 0.000 2.295 72 G HA2 0.518 4.478 3.960 0.000 0.000 0.155 72 G HA3 0.518 4.478 3.960 0.000 0.000 0.155 72 G C 0.446 175.367 174.900 0.036 0.000 1.307 72 G CA 0.460 45.570 45.100 0.017 0.000 1.140 72 G HN 1.960 nan 8.290 nan 0.000 0.470 73 G N -1.327 107.518 108.800 0.075 0.000 2.501 73 G HA2 0.420 4.380 3.960 0.000 0.000 0.213 73 G HA3 0.420 4.380 3.960 0.000 0.000 0.213 73 G C -0.987 174.063 174.900 0.249 0.000 1.158 73 G CA 0.295 45.498 45.100 0.172 0.000 1.079 73 G HN 1.716 nan 8.290 nan 0.000 0.586 74 F N 1.161 121.106 119.950 -0.008 0.000 2.588 74 F HA 0.727 5.254 4.527 0.000 0.000 0.314 74 F C 0.531 176.326 175.800 -0.008 0.000 1.134 74 F CA 0.101 58.097 58.000 -0.007 0.000 0.961 74 F CB 2.187 41.183 39.000 -0.007 0.000 1.239 74 F HN 1.043 nan 8.300 nan 0.000 0.448 75 A N 2.290 125.146 122.820 0.060 0.000 2.310 75 A HA 0.938 5.258 4.320 0.000 0.000 0.299 75 A C -0.262 177.370 177.584 0.081 0.000 1.147 75 A CA 0.405 52.471 52.037 0.050 0.000 0.818 75 A CB 0.531 19.528 19.000 -0.006 0.000 1.096 75 A HN 1.109 nan 8.150 nan 0.000 0.495 76 T N -0.149 114.444 114.554 0.066 0.000 3.395 76 T HA 0.682 5.032 4.350 0.000 0.000 0.330 76 T C -0.604 174.117 174.700 0.034 0.000 1.076 76 T CA 0.141 62.277 62.100 0.059 0.000 1.070 76 T CB 0.100 69.013 68.868 0.076 0.000 1.119 76 T HN 2.062 nan 8.240 nan 0.000 0.462 77 V N 1.404 121.333 119.914 0.025 0.000 2.481 77 V HA 0.963 5.083 4.120 0.000 0.000 0.286 77 V C 0.508 176.611 176.094 0.015 0.000 1.042 77 V CA -0.261 62.048 62.300 0.016 0.000 0.928 77 V CB 0.645 32.475 31.823 0.011 0.000 0.986 77 V HN 1.405 nan 8.190 nan 0.000 0.462 78 Q N 3.629 123.435 119.800 0.011 0.000 2.454 78 Q HA 0.532 4.872 4.340 0.000 0.000 0.247 78 Q C -0.648 175.356 176.000 0.008 0.000 1.028 78 Q CA -0.380 55.429 55.803 0.009 0.000 0.910 78 Q CB -0.971 27.771 28.738 0.007 0.000 1.276 78 Q HN 1.108 nan 8.270 nan 0.000 0.489 79 P HA -0.039 nan 4.420 nan 0.000 0.216 79 P C 0.814 178.117 177.300 0.005 0.000 1.153 79 P CA 2.006 65.110 63.100 0.006 0.000 0.848 79 P CB -0.441 31.262 31.700 0.005 0.000 0.787 80 D N -1.800 118.603 120.400 0.004 0.000 2.538 80 D HA 0.501 5.141 4.640 0.000 0.000 0.234 80 D C 0.542 176.843 176.300 0.003 0.000 1.191 80 D CA 0.955 54.957 54.000 0.003 0.000 0.828 80 D CB -1.493 39.308 40.800 0.002 0.000 0.981 80 D HN 0.753 nan 8.370 nan 0.000 0.490 81 S N -1.802 113.900 115.700 0.004 0.000 3.454 81 S HA 0.406 4.876 4.470 0.000 0.000 0.508 81 S C 0.328 174.930 174.600 0.004 0.000 0.738 81 S CA 1.227 59.429 58.200 0.004 0.000 1.383 81 S CB -2.220 60.981 63.200 0.003 0.000 0.945 81 S HN 1.977 nan 8.310 nan 0.000 0.768 82 Q N -1.043 118.760 119.800 0.004 0.000 2.501 82 Q HA 1.063 5.403 4.340 0.000 0.000 0.288 82 Q C -0.359 175.645 176.000 0.005 0.000 1.051 82 Q CA -0.136 55.670 55.803 0.004 0.000 0.788 82 Q CB 0.816 29.556 28.738 0.004 0.000 1.469 82 Q HN 2.477 nan 8.270 nan 0.000 0.416 83 L N -0.917 120.309 121.223 0.005 0.000 2.265 83 L HA 0.846 5.186 4.340 0.000 0.000 0.289 83 L C 0.517 177.390 176.870 0.006 0.000 1.033 83 L CA -0.116 54.727 54.840 0.005 0.000 0.814 83 L CB -0.125 41.936 42.059 0.004 0.000 1.203 83 L HN 1.983 nan 8.230 nan 0.000 0.423 84 C N 3.627 122.933 119.300 0.010 0.000 3.296 84 C HA 0.826 5.286 4.460 0.000 0.000 0.317 84 C C 0.238 175.240 174.990 0.019 0.000 1.040 84 C CA -0.051 58.973 59.018 0.010 0.000 1.352 84 C CB -0.124 27.621 27.740 0.008 0.000 1.797 84 C HN 1.914 nan 8.230 nan 0.000 0.552 85 V N 1.009 120.934 119.914 0.018 0.000 2.966 85 V HA 1.049 5.169 4.120 0.000 0.000 0.317 85 V C 0.357 176.467 176.094 0.026 0.000 1.070 85 V CA 0.130 62.448 62.300 0.031 0.000 1.008 85 V CB 1.726 33.563 31.823 0.024 0.000 1.070 85 V HN 1.642 nan 8.190 nan 0.000 0.457 86 T N 1.323 115.905 114.554 0.047 0.000 2.985 86 T HA 0.903 5.253 4.350 0.000 0.000 0.315 86 T C -0.430 174.298 174.700 0.046 0.000 1.001 86 T CA 0.012 62.132 62.100 0.034 0.000 1.016 86 T CB 0.566 69.456 68.868 0.036 0.000 0.993 86 T HN 2.155 nan 8.240 nan 0.000 0.454 87 A N 2.039 124.867 122.820 0.014 0.000 2.423 87 A HA 0.970 5.290 4.320 0.000 0.000 0.304 87 A C 1.574 179.155 177.584 -0.004 0.000 1.104 87 A CA 0.068 52.116 52.037 0.018 0.000 0.757 87 A CB 0.068 19.076 19.000 0.013 0.000 1.313 87 A HN 1.685 nan 8.150 nan 0.000 0.423 88 I N 0.447 121.028 120.570 0.018 0.000 2.102 88 I HA 0.456 4.626 4.170 0.000 0.000 0.228 88 I C 1.244 177.383 176.117 0.036 0.000 1.057 88 I CA 2.140 63.455 61.300 0.024 0.000 1.334 88 I CB -1.747 36.279 38.000 0.043 0.000 1.096 88 I HN 1.146 nan 8.210 nan 0.000 0.396 89 E N 0.483 120.725 120.200 0.069 0.000 2.249 89 E HA 0.786 5.136 4.350 0.000 0.000 0.280 89 E C -0.133 176.508 176.600 0.068 0.000 1.016 89 E CA -0.218 56.251 56.400 0.114 0.000 0.830 89 E CB 0.817 30.578 29.700 0.102 0.000 1.081 89 E HN 1.960 nan 8.360 nan 0.000 0.395 98 Q N 1.022 120.823 119.800 0.002 0.000 2.389 98 Q HA 0.662 5.002 4.340 0.000 0.000 0.244 98 Q C 0.874 176.875 176.000 0.002 0.000 1.056 98 Q CA 0.462 56.266 55.803 0.002 0.000 0.908 98 Q CB -0.629 28.110 28.738 0.001 0.000 1.273 98 Q HN 1.901 nan 8.270 nan 0.000 0.471 99 E N 1.664 121.865 120.200 0.001 0.000 2.110 99 E HA -0.247 4.103 4.350 0.000 0.000 0.193 99 E C 2.045 178.646 176.600 0.001 0.000 0.988 99 E CA 1.963 58.364 56.400 0.001 0.000 0.804 99 E CB -1.260 28.441 29.700 0.001 0.000 0.745 99 E HN 1.063 nan 8.360 nan 0.000 0.458 100 N N 0.210 118.911 118.700 0.001 0.000 2.025 100 N HA -0.003 4.737 4.740 0.000 0.000 0.194 100 N C 2.450 177.961 175.510 0.001 0.000 1.044 100 N CA 3.488 56.539 53.050 0.001 0.000 0.851 100 N CB -1.138 37.350 38.487 0.000 0.000 1.036 100 N HN 1.069 nan 8.380 nan 0.000 0.422 101 I N 0.345 120.915 120.570 0.001 0.000 2.353 101 I HA 0.234 4.404 4.170 0.000 0.000 0.248 101 I C 2.857 178.975 176.117 0.002 0.000 1.119 101 I CA 2.549 63.850 61.300 0.001 0.000 1.417 101 I CB -1.857 36.144 38.000 0.001 0.000 1.078 101 I HN 0.892 nan 8.210 nan 0.000 0.421 102 K N 0.938 121.340 120.400 0.002 0.000 2.007 102 K HA -0.104 4.216 4.320 0.000 0.000 0.206 102 K C 2.216 178.817 176.600 0.002 0.000 1.047 102 K CA 1.939 58.227 56.287 0.002 0.000 0.937 102 K CB -2.195 30.306 32.500 0.003 0.000 0.718 102 K HN 1.003 nan 8.250 nan 0.000 0.438 103 N N 0.488 119.189 118.700 0.001 0.000 2.270 103 N HA 0.185 4.925 4.740 0.000 0.000 0.181 103 N C 2.350 177.861 175.510 0.001 0.000 1.016 103 N CA 2.140 55.191 53.050 0.001 0.000 0.870 103 N CB -0.843 37.645 38.487 0.001 0.000 0.979 103 N HN 0.695 nan 8.380 nan 0.000 0.431 104 L N -0.326 120.898 121.223 0.001 0.000 2.270 104 L HA 0.619 4.959 4.340 0.000 0.000 0.210 104 L C 3.209 180.080 176.870 0.001 0.000 1.104 104 L CA 1.702 56.542 54.840 0.001 0.000 0.804 104 L CB -1.679 40.381 42.059 0.001 0.000 0.937 104 L HN 0.767 nan 8.230 nan 0.000 0.450 105 L N -1.294 119.930 121.223 0.002 0.000 2.156 105 L HA 0.440 4.780 4.340 0.000 0.000 0.208 105 L C 2.922 179.793 176.870 0.002 0.000 1.095 105 L CA 2.073 56.914 54.840 0.002 0.000 0.770 105 L CB -1.911 40.149 42.059 0.002 0.000 0.914 105 L HN 0.779 nan 8.230 nan 0.000 0.439 106 A N 0.029 122.850 122.820 0.002 0.000 2.131 106 A HA 0.016 4.336 4.320 0.000 0.000 0.220 106 A C 2.362 179.947 177.584 0.002 0.000 1.158 106 A CA 2.017 54.055 52.037 0.002 0.000 0.665 106 A CB -0.930 18.071 19.000 0.002 0.000 0.795 106 A HN 1.044 nan 8.150 nan 0.000 0.460 107 E N -0.316 119.885 120.200 0.001 0.000 2.118 107 E HA -0.002 4.348 4.350 0.000 0.000 0.195 107 E C 2.088 178.689 176.600 0.001 0.000 0.992 107 E CA 1.669 58.070 56.400 0.001 0.000 0.804 107 E CB -1.074 28.626 29.700 0.001 0.000 0.741 107 E HN 1.105 nan 8.360 nan 0.000 0.458 108 A N 0.210 123.031 122.820 0.002 0.000 2.248 108 A HA 0.379 4.699 4.320 0.000 0.000 0.210 108 A C 1.912 179.497 177.584 0.002 0.000 1.174 108 A CA 1.467 53.505 52.037 0.002 0.000 0.750 108 A CB -1.219 17.782 19.000 0.002 0.000 0.780 108 A HN 0.744 nan 8.150 nan 0.000 0.478 127 V N -0.516 119.401 119.914 0.005 0.000 2.680 127 V HA 0.953 5.073 4.120 0.000 0.000 0.309 127 V C 0.755 176.851 176.094 0.003 0.000 1.052 127 V CA 0.197 62.500 62.300 0.005 0.000 0.908 127 V CB 1.390 33.217 31.823 0.006 0.000 1.001 127 V HN 1.800 nan 8.190 nan 0.000 0.431 128 E N 2.991 123.193 120.200 0.002 0.000 2.520 128 E HA 0.266 4.616 4.350 0.000 0.000 0.201 128 E C 1.296 177.896 176.600 0.000 0.000 1.122 128 E CA 1.356 57.756 56.400 0.001 0.000 0.896 128 E CB -0.969 28.731 29.700 -0.000 0.000 0.891 128 E HN 2.097 nan 8.360 nan 0.000 0.533 129 V N -0.812 119.103 119.914 0.002 0.000 3.380 129 V HA 0.295 4.415 4.120 0.000 0.000 0.268 129 V C 2.810 178.905 176.094 0.002 0.000 1.168 129 V CA 1.816 64.117 62.300 0.002 0.000 1.156 129 V CB -0.593 31.233 31.823 0.004 0.000 0.785 129 V HN 0.693 nan 8.190 nan 0.000 0.487 130 L N -0.493 120.731 121.223 0.002 0.000 2.141 130 L HA 0.144 4.484 4.340 0.000 0.000 0.209 130 L C 2.484 179.354 176.870 0.001 0.000 1.094 130 L CA 2.881 57.722 54.840 0.002 0.000 0.763 130 L CB -1.740 40.320 42.059 0.002 0.000 0.908 130 L HN 0.730 nan 8.230 nan 0.000 0.437 131 E N 0.155 120.355 120.200 0.000 0.000 2.299 131 E HA -0.038 4.312 4.350 0.000 0.000 0.193 131 E C 1.981 178.580 176.600 -0.002 0.000 0.998 131 E CA 1.724 58.124 56.400 -0.001 0.000 0.851 131 E CB -1.555 28.144 29.700 -0.001 0.000 0.795 131 E HN 0.954 nan 8.360 nan 0.000 0.492 132 N N 0.220 118.919 118.700 -0.002 0.000 2.148 132 N HA 0.176 4.916 4.740 0.000 0.000 0.186 132 N C 2.550 178.059 175.510 -0.001 0.000 1.031 132 N CA 2.476 55.525 53.050 -0.002 0.000 0.848 132 N CB -1.120 37.365 38.487 -0.003 0.000 1.005 132 N HN 0.888 nan 8.380 nan 0.000 0.427 133 L N 0.134 121.358 121.223 0.001 0.000 2.042 133 L HA 0.049 4.389 4.340 0.000 0.000 0.210 133 L C 3.081 179.952 176.870 0.001 0.000 1.076 133 L CA 3.149 57.990 54.840 0.002 0.000 0.749 133 L CB -2.198 39.863 42.059 0.003 0.000 0.893 133 L HN 0.852 nan 8.230 nan 0.000 0.432 134 Q N -0.421 119.380 119.800 0.001 0.000 2.077 134 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 134 Q C 2.680 178.680 176.000 0.000 0.000 0.989 134 Q CA 3.635 59.439 55.803 0.001 0.000 0.853 134 Q CB -1.620 27.118 28.738 0.000 0.000 0.907 134 Q HN 1.300 nan 8.270 nan 0.000 0.418 135 S N 0.426 116.126 115.700 -0.001 0.000 2.383 135 S HA 0.125 4.595 4.470 0.000 0.000 0.229 135 S C 2.429 177.029 174.600 -0.001 0.000 1.030 135 S CA 2.743 60.942 58.200 -0.001 0.000 1.002 135 S CB -1.058 62.141 63.200 -0.002 0.000 0.829 135 S HN 1.436 nan 8.310 nan 0.000 0.467 136 V N 1.126 121.040 119.914 -0.000 0.000 2.490 136 V HA 0.353 4.473 4.120 0.000 0.000 0.250 136 V C 1.919 178.013 176.094 0.001 0.000 1.061 136 V CA 1.844 64.144 62.300 -0.000 0.000 1.064 136 V CB -1.692 30.132 31.823 0.001 0.000 0.670 136 V HN 0.820 nan 8.190 nan 0.000 0.461 137 L N 0.000 121.223 121.223 0.001 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.841 54.840 0.001 0.000 0.813 137 L CB 0.000 42.060 42.059 0.001 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502