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 3oee_1_Q DATA FIRST_RESID 12 DATA SEQUENCE LQFALPHEXX XXXXXXXQVN LPAKSGRIGV LANHVPTVEQ LLPGVVXXXX DATA SEQUENCE XXXXXXXXIS 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 0.000 176.867 176.870 -0.006 0.000 1.165 12 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 12 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 13 Q N -0.522 119.275 119.800 -0.005 0.000 2.373 13 Q HA 0.724 5.064 4.340 0.000 0.000 0.206 13 Q C 0.490 176.485 176.000 -0.008 0.000 0.942 13 Q CA 1.368 57.168 55.803 -0.005 0.000 0.953 13 Q CB -0.888 27.849 28.738 -0.003 0.000 1.022 13 Q HN 2.514 nan 8.270 nan 0.000 0.502 14 F N -1.558 118.386 119.950 -0.010 0.000 2.569 14 F HA 0.910 5.437 4.527 0.000 0.000 0.312 14 F C 0.028 175.816 175.800 -0.021 0.000 1.109 14 F CA -1.559 56.433 58.000 -0.013 0.000 0.919 14 F CB 1.176 40.170 39.000 -0.009 0.000 1.211 14 F HN 0.602 nan 8.300 nan 0.000 0.446 15 A N 0.782 123.585 122.820 -0.029 0.000 2.568 15 A HA 1.091 5.411 4.320 0.000 0.000 0.291 15 A C -0.622 176.916 177.584 -0.076 0.000 1.159 15 A CA -0.030 51.977 52.037 -0.051 0.000 0.679 15 A CB 0.523 19.494 19.000 -0.049 0.000 1.285 15 A HN 2.823 nan 8.150 nan 0.000 0.428 16 L N -0.634 120.507 121.223 -0.136 0.000 2.299 16 L HA 0.900 5.240 4.340 0.000 0.000 0.268 16 L C -1.303 175.435 176.870 -0.220 0.000 1.012 16 L CA -1.136 53.576 54.840 -0.213 0.000 0.816 16 L CB -0.426 41.400 42.059 -0.390 0.000 1.355 16 L HN 0.661 nan 8.230 nan 0.000 0.457 17 P HA -0.153 nan 4.420 nan 0.000 0.216 17 P C 1.097 178.354 177.300 -0.071 0.000 1.153 17 P CA 2.259 65.299 63.100 -0.099 0.000 0.844 17 P CB -0.142 31.550 31.700 -0.013 0.000 0.787 18 H N -2.649 116.424 119.070 0.005 0.000 2.512 18 H HA 0.291 4.847 4.556 0.000 0.000 0.279 18 H C 0.890 176.220 175.328 0.003 0.000 0.999 18 H CA 0.277 56.328 56.048 0.004 0.000 1.283 18 H CB -0.130 29.634 29.762 0.004 0.000 1.421 18 H HN 0.065 nan 8.280 nan 0.000 0.554 30 V N -1.111 118.810 119.914 0.011 0.000 3.113 30 V HA 1.021 5.141 4.120 0.000 0.000 0.316 30 V C -0.006 176.090 176.094 0.003 0.000 1.125 30 V CA -0.591 61.712 62.300 0.006 0.000 1.026 30 V CB 1.867 33.691 31.823 0.002 0.000 1.080 30 V HN 1.765 nan 8.190 nan 0.000 0.444 31 N N -0.678 118.021 118.700 -0.001 0.000 2.331 31 N HA 1.053 5.793 4.740 0.000 0.000 0.280 31 N C -1.036 174.466 175.510 -0.012 0.000 1.155 31 N CA 0.242 53.288 53.050 -0.006 0.000 0.822 31 N CB 1.614 40.102 38.487 0.001 0.000 1.619 31 N HN 2.537 nan 8.380 nan 0.000 0.476 32 L N -1.018 120.193 121.223 -0.021 0.000 2.393 32 L HA 1.071 5.411 4.340 0.000 0.000 0.260 32 L C -2.166 174.684 176.870 -0.033 0.000 1.002 32 L CA -1.365 53.460 54.840 -0.025 0.000 0.818 32 L CB 1.057 43.099 42.059 -0.029 0.000 1.369 32 L HN 1.036 nan 8.230 nan 0.000 0.412 33 P HA 0.626 nan 4.420 nan 0.000 0.264 33 P C 0.095 177.362 177.300 -0.056 0.000 1.236 33 P CA 0.975 64.053 63.100 -0.037 0.000 0.811 33 P CB 0.199 31.880 31.700 -0.033 0.000 0.840 34 A N 3.275 126.062 122.820 -0.055 0.000 2.336 34 A HA 0.774 5.094 4.320 0.000 0.000 0.291 34 A C 1.199 178.736 177.584 -0.078 0.000 1.266 34 A CA 0.201 52.193 52.037 -0.076 0.000 0.891 34 A CB 0.082 19.041 19.000 -0.068 0.000 1.366 34 A HN 0.725 nan 8.150 nan 0.000 0.507 35 K N -0.216 120.132 120.400 -0.088 0.000 2.253 35 K HA 0.496 4.816 4.320 0.000 0.000 0.273 35 K C 0.691 177.265 176.600 -0.043 0.000 1.118 35 K CA 1.240 57.481 56.287 -0.077 0.000 1.100 35 K CB -2.012 30.447 32.500 -0.067 0.000 0.932 35 K HN 2.609 nan 8.250 nan 0.000 0.433 36 S N -0.074 115.601 115.700 -0.042 0.000 3.572 36 S HA 0.359 4.829 4.470 0.000 0.000 0.394 36 S C 1.106 175.696 174.600 -0.016 0.000 0.923 36 S CA 1.219 59.404 58.200 -0.025 0.000 1.291 36 S CB -1.850 61.339 63.200 -0.018 0.000 0.914 36 S HN 2.699 nan 8.310 nan 0.000 0.545 37 G N -1.795 106.994 108.800 -0.018 0.000 2.462 37 G HA2 0.659 4.619 3.960 0.000 0.000 0.424 37 G HA3 0.659 4.619 3.960 0.000 0.000 0.424 37 G C -0.561 174.333 174.900 -0.011 0.000 1.573 37 G CA 0.462 45.557 45.100 -0.009 0.000 0.913 37 G HN 2.048 nan 8.290 nan 0.000 0.672 38 R N 2.337 122.832 120.500 -0.007 0.000 4.164 38 R HA 0.657 4.997 4.340 0.000 0.000 0.195 38 R C 0.981 177.282 176.300 0.002 0.000 1.712 38 R CA 0.282 56.377 56.100 -0.008 0.000 1.457 38 R CB -0.895 29.400 30.300 -0.008 0.000 1.387 38 R HN 0.762 nan 8.270 nan 0.000 0.785 39 I N 0.062 120.635 120.570 0.005 0.000 3.004 39 I HA 0.580 4.751 4.170 0.000 0.000 0.287 39 I C 1.117 177.247 176.117 0.022 0.000 1.144 39 I CA -0.457 60.862 61.300 0.031 0.000 1.353 39 I CB 1.568 39.600 38.000 0.053 0.000 1.417 39 I HN 0.446 nan 8.210 nan 0.000 0.602 40 G N 1.736 110.572 108.800 0.060 0.000 2.706 40 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 40 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 40 G C -1.739 173.231 174.900 0.116 0.000 1.403 40 G CA -0.485 44.645 45.100 0.049 0.000 0.954 40 G HN 0.443 nan 8.290 nan 0.000 0.500 41 V N 2.610 122.573 119.914 0.081 0.000 2.364 41 V HA 0.545 4.665 4.120 0.000 0.000 0.272 41 V C 1.530 177.680 176.094 0.093 0.000 1.036 41 V CA 0.472 62.856 62.300 0.141 0.000 0.880 41 V CB 0.312 32.170 31.823 0.059 0.000 0.991 41 V HN 1.180 nan 8.190 nan 0.000 0.460 42 L N 5.524 126.805 121.223 0.096 0.000 2.007 42 L HA 0.514 4.854 4.340 0.000 0.000 0.205 42 L C 1.895 178.790 176.870 0.041 0.000 1.073 42 L CA 2.504 57.373 54.840 0.049 0.000 0.744 42 L CB -1.501 40.575 42.059 0.029 0.000 0.898 42 L HN 1.088 nan 8.230 nan 0.000 0.435 43 A N -2.478 120.370 122.820 0.047 0.000 1.703 43 A HA 0.457 4.777 4.320 0.000 0.000 0.152 43 A C 1.198 178.812 177.584 0.050 0.000 1.447 43 A CA 0.896 52.956 52.037 0.038 0.000 1.675 43 A CB -0.577 18.436 19.000 0.022 0.000 1.582 43 A HN 1.546 nan 8.150 nan 0.000 0.983 44 N N 0.572 119.297 118.700 0.041 0.000 2.589 44 N HA 0.469 5.209 4.740 0.000 0.000 0.232 44 N C 0.495 176.038 175.510 0.055 0.000 1.015 44 N CA 0.119 53.197 53.050 0.046 0.000 0.931 44 N CB -0.251 38.249 38.487 0.022 0.000 1.150 44 N HN 0.555 nan 8.380 nan 0.000 0.512 45 H N 1.819 120.892 119.070 0.004 0.000 2.390 45 H HA 0.557 5.113 4.556 0.000 0.000 0.314 45 H C 0.684 176.015 175.328 0.005 0.000 1.053 45 H CA 2.352 58.403 56.048 0.004 0.000 1.353 45 H CB 0.314 30.079 29.762 0.006 0.000 1.464 45 H HN 0.734 nan 8.280 nan 0.000 0.571 46 V N -2.477 117.590 119.914 0.256 0.000 3.265 46 V HA 0.403 4.523 4.120 0.000 0.000 0.275 46 V C -2.583 173.593 176.094 0.136 0.000 1.684 46 V CA -0.568 61.825 62.300 0.156 0.000 1.032 46 V CB 0.731 32.640 31.823 0.143 0.000 1.250 46 V HN 0.323 nan 8.190 nan 0.000 0.468 47 P HA 0.693 nan 4.420 nan 0.000 0.226 47 P C -0.020 177.313 177.300 0.055 0.000 1.783 47 P CA 1.597 64.730 63.100 0.055 0.000 0.980 47 P CB -0.800 30.922 31.700 0.037 0.000 1.967 48 T N -1.045 113.548 114.554 0.065 0.000 2.876 48 T HA 0.722 5.072 4.350 0.000 0.000 0.289 48 T C -0.252 174.464 174.700 0.025 0.000 1.014 48 T CA -0.210 61.919 62.100 0.050 0.000 0.986 48 T CB 1.523 70.432 68.868 0.069 0.000 1.021 48 T HN 0.356 nan 8.240 nan 0.000 0.458 49 V N 1.031 120.967 119.914 0.036 0.000 2.357 49 V HA 0.924 5.044 4.120 0.000 0.000 0.284 49 V C 0.139 176.278 176.094 0.075 0.000 1.018 49 V CA -0.122 62.210 62.300 0.054 0.000 0.841 49 V CB 0.226 32.090 31.823 0.068 0.000 0.991 49 V HN 1.330 nan 8.190 nan 0.000 0.437 50 E N 3.362 123.593 120.200 0.051 0.000 2.803 50 E HA 0.824 5.175 4.350 0.000 0.000 0.250 50 E C -0.286 176.307 176.600 -0.011 0.000 1.102 50 E CA -0.476 55.931 56.400 0.011 0.000 1.017 50 E CB 0.761 30.430 29.700 -0.052 0.000 1.346 50 E HN 0.870 nan 8.360 nan 0.000 0.532 51 Q N -1.424 118.258 119.800 -0.196 0.000 2.304 51 Q HA 0.614 4.954 4.340 0.000 0.000 0.270 51 Q C -0.635 175.154 176.000 -0.352 0.000 1.035 51 Q CA -0.283 55.190 55.803 -0.550 0.000 0.781 51 Q CB 1.640 30.043 28.738 -0.558 0.000 1.261 51 Q HN 0.899 nan 8.270 nan 0.000 0.444 52 L N 1.256 122.277 121.223 -0.337 0.000 2.454 52 L HA 1.007 5.347 4.340 0.000 0.000 0.256 52 L C -0.051 176.710 176.870 -0.182 0.000 1.136 52 L CA -0.037 54.693 54.840 -0.184 0.000 0.804 52 L CB -0.105 41.894 42.059 -0.101 0.000 1.181 52 L HN 0.752 nan 8.230 nan 0.000 0.469 53 L N -0.715 120.442 121.223 -0.110 0.000 2.218 53 L HA 1.015 5.355 4.340 0.000 0.000 0.243 53 L C -2.127 174.713 176.870 -0.050 0.000 1.132 53 L CA -0.856 53.933 54.840 -0.085 0.000 1.052 53 L CB 0.935 42.948 42.059 -0.077 0.000 1.599 53 L HN 1.085 nan 8.230 nan 0.000 0.468 54 P HA 0.648 nan 4.420 nan 0.000 0.258 54 P C -0.087 177.202 177.300 -0.019 0.000 1.647 54 P CA 0.535 63.622 63.100 -0.021 0.000 1.099 54 P CB -0.096 31.595 31.700 -0.016 0.000 1.604 55 G N -0.071 108.718 108.800 -0.018 0.000 2.645 55 G HA2 0.700 4.660 3.960 0.000 0.000 0.292 55 G HA3 0.700 4.660 3.960 0.000 0.000 0.292 55 G C -0.401 174.493 174.900 -0.011 0.000 1.415 55 G CA 0.168 45.259 45.100 -0.015 0.000 0.785 55 G HN 0.570 nan 8.290 nan 0.000 0.483 56 V N -1.525 118.384 119.914 -0.009 0.000 2.924 56 V HA 0.791 4.911 4.120 0.000 0.000 0.305 56 V C 0.878 176.968 176.094 -0.007 0.000 1.073 56 V CA 0.705 63.001 62.300 -0.006 0.000 1.098 56 V CB 0.663 32.483 31.823 -0.004 0.000 1.000 56 V HN 2.061 nan 8.190 nan 0.000 0.484 71 S N 1.548 117.257 115.700 0.015 0.000 2.419 71 S HA 0.516 4.986 4.470 0.000 0.000 0.235 71 S C 2.232 176.835 174.600 0.006 0.000 1.019 71 S CA 2.316 60.526 58.200 0.017 0.000 0.982 71 S CB -0.201 63.019 63.200 0.033 0.000 0.789 71 S HN 3.046 nan 8.310 nan 0.000 0.490 72 G N -2.367 106.432 108.800 -0.002 0.000 2.298 72 G HA2 0.511 4.471 3.960 0.000 0.000 0.309 72 G HA3 0.511 4.471 3.960 0.000 0.000 0.309 72 G C 0.320 175.216 174.900 -0.006 0.000 1.279 72 G CA 0.263 45.350 45.100 -0.022 0.000 1.042 72 G HN 2.033 nan 8.290 nan 0.000 0.480 73 G N -1.785 106.997 108.800 -0.031 0.000 2.390 73 G HA2 0.458 4.418 3.960 0.000 0.000 0.202 73 G HA3 0.458 4.418 3.960 0.000 0.000 0.202 73 G C -0.848 173.993 174.900 -0.098 0.000 1.210 73 G CA 0.378 45.529 45.100 0.085 0.000 1.271 73 G HN 1.779 nan 8.290 nan 0.000 0.543 74 F N 1.102 121.041 119.950 -0.019 0.000 2.596 74 F HA 0.752 5.279 4.527 0.000 0.000 0.311 74 F C 0.261 176.043 175.800 -0.028 0.000 1.116 74 F CA 0.033 58.020 58.000 -0.022 0.000 0.957 74 F CB 2.576 41.565 39.000 -0.019 0.000 1.250 74 F HN 1.053 nan 8.300 nan 0.000 0.444 75 A N 2.026 124.905 122.820 0.099 0.000 2.311 75 A HA 0.873 5.193 4.320 0.000 0.000 0.306 75 A C -0.511 177.095 177.584 0.037 0.000 1.189 75 A CA -0.014 52.047 52.037 0.040 0.000 0.791 75 A CB 0.497 19.484 19.000 -0.022 0.000 1.172 75 A HN 0.989 nan 8.150 nan 0.000 0.481 76 T N 0.478 115.053 114.554 0.035 0.000 2.824 76 T HA 0.725 5.075 4.350 0.000 0.000 0.282 76 T C -0.248 174.449 174.700 -0.004 0.000 0.993 76 T CA 0.005 62.118 62.100 0.022 0.000 0.967 76 T CB 0.972 69.862 68.868 0.038 0.000 0.960 76 T HN 1.898 nan 8.240 nan 0.000 0.441 77 V N 2.143 122.048 119.914 -0.015 0.000 2.353 77 V HA 0.781 4.901 4.120 0.000 0.000 0.264 77 V C 0.566 176.667 176.094 0.012 0.000 1.049 77 V CA -0.294 62.002 62.300 -0.006 0.000 0.896 77 V CB -0.270 31.547 31.823 -0.009 0.000 1.025 77 V HN 1.315 nan 8.190 nan 0.000 0.475 78 Q N 4.449 124.255 119.800 0.010 0.000 2.471 78 Q HA 0.580 4.920 4.340 0.000 0.000 0.223 78 Q C -0.690 175.319 176.000 0.016 0.000 1.045 78 Q CA -0.444 55.365 55.803 0.010 0.000 0.956 78 Q CB -0.837 27.905 28.738 0.006 0.000 1.249 78 Q HN 0.962 nan 8.270 nan 0.000 0.549 79 P HA 0.130 nan 4.420 nan 0.000 0.237 79 P C 0.624 177.932 177.300 0.013 0.000 1.178 79 P CA 1.788 64.896 63.100 0.014 0.000 0.766 79 P CB -0.679 31.027 31.700 0.010 0.000 0.876 80 D N -2.091 118.316 120.400 0.012 0.000 2.325 80 D HA 0.453 5.093 4.640 0.000 0.000 0.225 80 D C 1.133 177.442 176.300 0.014 0.000 1.096 80 D CA 1.166 55.172 54.000 0.011 0.000 0.844 80 D CB -1.142 39.662 40.800 0.007 0.000 0.925 80 D HN 0.593 nan 8.370 nan 0.000 0.513 81 S N -2.849 112.863 115.700 0.020 0.000 3.445 81 S HA 0.058 4.528 4.470 0.000 0.000 0.319 81 S C 1.100 175.715 174.600 0.024 0.000 1.209 81 S CA 1.999 60.215 58.200 0.027 0.000 0.934 81 S CB -2.582 60.634 63.200 0.026 0.000 0.999 81 S HN 1.858 nan 8.310 nan 0.000 0.582 82 Q N -1.253 118.557 119.800 0.017 0.000 2.407 82 Q HA 0.897 5.237 4.340 0.000 0.000 0.214 82 Q C 0.289 176.295 176.000 0.010 0.000 1.043 82 Q CA 0.383 56.194 55.803 0.012 0.000 0.983 82 Q CB 0.118 28.860 28.738 0.007 0.000 1.211 82 Q HN 2.240 nan 8.270 nan 0.000 0.564 83 L N -1.405 119.822 121.223 0.006 0.000 2.345 83 L HA 0.738 5.078 4.340 0.000 0.000 0.274 83 L C 0.162 177.031 176.870 -0.001 0.000 0.999 83 L CA -0.157 54.684 54.840 0.001 0.000 0.849 83 L CB -0.203 41.857 42.059 0.003 0.000 1.220 83 L HN 1.736 nan 8.230 nan 0.000 0.422 84 C N 3.085 122.383 119.300 -0.003 0.000 2.781 84 C HA 0.890 5.350 4.460 0.000 0.000 0.348 84 C C 0.103 175.094 174.990 0.001 0.000 1.051 84 C CA -0.050 58.966 59.018 -0.002 0.000 1.347 84 C CB 0.353 28.091 27.740 -0.002 0.000 1.846 84 C HN 2.083 nan 8.230 nan 0.000 0.473 85 V N 2.213 122.128 119.914 0.001 0.000 2.555 85 V HA 1.028 5.148 4.120 0.000 0.000 0.302 85 V C 0.276 176.378 176.094 0.013 0.000 1.038 85 V CA 0.285 62.591 62.300 0.011 0.000 0.887 85 V CB 1.464 33.288 31.823 0.002 0.000 0.991 85 V HN 1.563 nan 8.190 nan 0.000 0.434 86 T N 2.344 116.918 114.554 0.033 0.000 2.824 86 T HA 0.975 5.325 4.350 0.000 0.000 0.280 86 T C -0.115 174.609 174.700 0.040 0.000 0.995 86 T CA -0.229 61.887 62.100 0.027 0.000 1.009 86 T CB 1.047 69.933 68.868 0.029 0.000 0.955 86 T HN 2.358 nan 8.240 nan 0.000 0.452 87 A N 1.272 124.099 122.820 0.012 0.000 2.549 87 A HA 0.784 5.104 4.320 0.000 0.000 0.297 87 A C 1.314 178.895 177.584 -0.005 0.000 1.061 87 A CA 0.164 52.210 52.037 0.014 0.000 0.690 87 A CB 0.107 19.110 19.000 0.005 0.000 1.287 87 A HN 1.766 nan 8.150 nan 0.000 0.402 88 I N -0.745 119.836 120.570 0.018 0.000 2.676 88 I HA 0.538 4.708 4.170 0.000 0.000 0.259 88 I C 0.876 177.023 176.117 0.051 0.000 1.194 88 I CA 2.574 63.890 61.300 0.026 0.000 1.473 88 I CB -1.580 36.449 38.000 0.048 0.000 1.096 88 I HN 1.558 nan 8.210 nan 0.000 0.443 89 E N -1.165 119.070 120.200 0.058 0.000 2.388 89 E HA 0.915 5.265 4.350 0.000 0.000 0.280 89 E C -0.741 175.907 176.600 0.079 0.000 1.019 89 E CA -0.075 56.407 56.400 0.137 0.000 0.806 89 E CB 0.667 30.470 29.700 0.172 0.000 1.246 89 E HN 2.280 nan 8.360 nan 0.000 0.443 98 Q N -0.064 119.736 119.800 -0.001 0.000 2.771 98 Q HA 0.722 5.062 4.340 0.000 0.000 0.247 98 Q C -0.127 175.873 176.000 -0.001 0.000 0.986 98 Q CA 0.225 56.028 55.803 -0.001 0.000 0.713 98 Q CB -0.257 28.480 28.738 -0.001 0.000 1.241 98 Q HN 1.441 nan 8.270 nan 0.000 0.488 99 E N -0.311 119.888 120.200 -0.001 0.000 2.349 99 E HA 0.290 4.640 4.350 0.000 0.000 0.201 99 E C 0.958 177.557 176.600 -0.001 0.000 1.087 99 E CA 0.594 56.993 56.400 -0.001 0.000 1.128 99 E CB -0.747 28.953 29.700 -0.001 0.000 1.188 99 E HN 0.998 nan 8.360 nan 0.000 0.445 100 N N -0.607 118.092 118.700 -0.001 0.000 2.282 100 N HA 0.359 5.099 4.740 0.000 0.000 0.185 100 N C 1.749 177.259 175.510 -0.001 0.000 1.099 100 N CA 1.035 54.084 53.050 -0.001 0.000 0.878 100 N CB 0.204 38.690 38.487 -0.001 0.000 0.993 100 N HN 0.908 nan 8.380 nan 0.000 0.481 101 I N -1.680 118.889 120.570 -0.001 0.000 4.227 101 I HA 0.665 4.835 4.170 0.000 0.000 0.334 101 I C 2.236 178.352 176.117 -0.001 0.000 1.341 101 I CA 1.225 62.524 61.300 -0.001 0.000 1.123 101 I CB -0.657 37.342 38.000 -0.002 0.000 1.097 101 I HN 0.650 nan 8.210 nan 0.000 0.399 102 K N 0.475 120.874 120.400 -0.001 0.000 2.244 102 K HA 0.225 4.545 4.320 0.000 0.000 0.200 102 K C 1.860 178.459 176.600 -0.001 0.000 1.052 102 K CA 1.469 57.755 56.287 -0.001 0.000 0.980 102 K CB -1.470 31.029 32.500 -0.001 0.000 0.838 102 K HN 0.879 nan 8.250 nan 0.000 0.481 103 N N 0.340 119.040 118.700 -0.001 0.000 2.428 103 N HA 0.290 5.030 4.740 0.000 0.000 0.181 103 N C 2.422 177.932 175.510 -0.001 0.000 1.028 103 N CA 1.478 54.527 53.050 -0.001 0.000 0.877 103 N CB -0.745 37.741 38.487 -0.001 0.000 1.064 103 N HN 0.576 nan 8.380 nan 0.000 0.434 104 L N 0.380 121.603 121.223 -0.001 0.000 2.141 104 L HA 0.524 4.864 4.340 0.000 0.000 0.209 104 L C 3.138 180.007 176.870 -0.001 0.000 1.094 104 L CA 2.222 57.062 54.840 -0.001 0.000 0.763 104 L CB -1.826 40.233 42.059 -0.001 0.000 0.908 104 L HN 0.827 nan 8.230 nan 0.000 0.437 105 L N -1.843 119.379 121.223 -0.001 0.000 2.446 105 L HA 0.661 5.001 4.340 0.000 0.000 0.219 105 L C 2.690 179.559 176.870 -0.000 0.000 1.116 105 L CA 1.632 56.471 54.840 -0.001 0.000 0.844 105 L CB -1.694 40.365 42.059 -0.001 0.000 0.970 105 L HN 0.771 nan 8.230 nan 0.000 0.457 106 A N -0.048 122.771 122.820 -0.001 0.000 2.235 106 A HA 0.329 4.649 4.320 0.000 0.000 0.208 106 A C 1.786 179.369 177.584 -0.001 0.000 1.172 106 A CA 1.044 53.081 52.037 -0.001 0.000 0.786 106 A CB -0.723 18.276 19.000 -0.001 0.000 0.804 106 A HN 1.068 nan 8.150 nan 0.000 0.479 107 E N -0.462 119.738 120.200 -0.001 0.000 2.304 107 E HA 0.571 4.921 4.350 0.000 0.000 0.212 107 E C 0.786 177.386 176.600 -0.000 0.000 1.185 107 E CA 0.483 56.883 56.400 -0.000 0.000 1.326 107 E CB -0.687 29.012 29.700 -0.001 0.000 1.283 107 E HN 0.798 nan 8.360 nan 0.000 0.440 108 A N -0.827 121.993 122.820 -0.000 0.000 2.358 108 A HA 0.542 4.862 4.320 0.000 0.000 0.223 108 A C 1.761 179.346 177.584 0.000 0.000 1.218 108 A CA 0.911 52.948 52.037 0.000 0.000 0.942 108 A CB 0.065 19.065 19.000 0.000 0.000 1.005 108 A HN 0.631 nan 8.150 nan 0.000 0.514 127 V N 0.613 120.527 119.914 0.000 0.000 3.264 127 V HA 0.827 4.948 4.120 0.000 0.000 0.304 127 V C 1.206 177.298 176.094 -0.003 0.000 1.086 127 V CA 0.865 63.165 62.300 -0.001 0.000 1.090 127 V CB 0.486 32.309 31.823 -0.000 0.000 1.112 127 V HN 1.659 nan 8.190 nan 0.000 0.472 128 E N 1.579 121.776 120.200 -0.005 0.000 2.512 128 E HA 0.339 4.689 4.350 0.000 0.000 0.195 128 E C 1.480 178.076 176.600 -0.008 0.000 1.083 128 E CA 1.130 57.526 56.400 -0.007 0.000 0.873 128 E CB -0.999 28.695 29.700 -0.010 0.000 0.897 128 E HN 1.915 nan 8.360 nan 0.000 0.514 129 V N -0.450 119.460 119.914 -0.006 0.000 3.444 129 V HA 0.274 4.394 4.120 0.000 0.000 0.271 129 V C 2.732 178.823 176.094 -0.004 0.000 1.188 129 V CA 1.982 64.279 62.300 -0.006 0.000 1.168 129 V CB -0.774 31.047 31.823 -0.003 0.000 0.810 129 V HN 0.660 nan 8.190 nan 0.000 0.500 130 L N -0.492 120.729 121.223 -0.004 0.000 2.044 130 L HA 0.335 4.675 4.340 0.000 0.000 0.205 130 L C 2.353 179.221 176.870 -0.003 0.000 1.075 130 L CA 2.527 57.365 54.840 -0.003 0.000 0.747 130 L CB -1.403 40.654 42.059 -0.003 0.000 0.903 130 L HN 0.711 nan 8.230 nan 0.000 0.435 131 E N -0.063 120.134 120.200 -0.004 0.000 2.465 131 E HA 0.323 4.673 4.350 0.000 0.000 0.195 131 E C 1.516 178.113 176.600 -0.006 0.000 1.028 131 E CA 1.081 57.478 56.400 -0.005 0.000 0.899 131 E CB -1.558 28.139 29.700 -0.005 0.000 1.032 131 E HN 0.943 nan 8.360 nan 0.000 0.468 132 N N -0.561 118.135 118.700 -0.007 0.000 2.436 132 N HA 0.349 5.089 4.740 0.000 0.000 0.178 132 N C 2.162 177.668 175.510 -0.007 0.000 1.026 132 N CA 1.341 54.386 53.050 -0.009 0.000 0.880 132 N CB -0.240 38.240 38.487 -0.011 0.000 1.061 132 N HN 0.835 nan 8.380 nan 0.000 0.434 133 L N -0.684 120.536 121.223 -0.006 0.000 2.515 133 L HA 0.570 4.910 4.340 0.000 0.000 0.223 133 L C 2.776 179.644 176.870 -0.003 0.000 1.079 133 L CA 1.483 56.321 54.840 -0.004 0.000 0.857 133 L CB -1.681 40.376 42.059 -0.003 0.000 1.050 133 L HN 0.732 nan 8.230 nan 0.000 0.476 134 Q N 0.006 119.804 119.800 -0.003 0.000 2.152 134 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 134 Q C 2.429 178.428 176.000 -0.002 0.000 0.985 134 Q CA 2.854 58.656 55.803 -0.002 0.000 0.863 134 Q CB -1.453 27.284 28.738 -0.002 0.000 0.904 134 Q HN 1.261 nan 8.270 nan 0.000 0.422 135 S N -0.402 115.296 115.700 -0.003 0.000 2.522 135 S HA 0.426 4.896 4.470 0.000 0.000 0.227 135 S C 2.199 176.798 174.600 -0.002 0.000 0.986 135 S CA 1.302 59.501 58.200 -0.003 0.000 0.929 135 S CB -0.581 62.617 63.200 -0.003 0.000 0.769 135 S HN 1.185 nan 8.310 nan 0.000 0.529 136 V N 0.245 120.157 119.914 -0.002 0.000 2.446 136 V HA 0.534 4.654 4.120 0.000 0.000 0.244 136 V C 1.474 177.568 176.094 -0.001 0.000 1.039 136 V CA 1.532 63.831 62.300 -0.002 0.000 1.045 136 V CB -1.041 30.781 31.823 -0.002 0.000 0.681 136 V HN 0.670 nan 8.190 nan 0.000 0.459 137 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 54.840 54.840 -0.000 0.000 0.813 137 L CB 0.000 42.059 42.059 0.000 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502