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 3gib_1_C DATA FIRST_RESID 6 DATA SEQUENCE SLQDPFLNAL RRERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.612 174.600 0.020 0.000 1.055 6 S CA 0.000 58.212 58.200 0.020 0.000 1.107 6 S CB 0.000 63.209 63.200 0.015 0.000 0.593 7 L N 1.190 122.417 121.223 0.007 0.000 2.537 7 L HA 0.548 4.880 4.340 -0.012 0.000 0.224 7 L C 2.198 179.077 176.870 0.015 0.000 1.065 7 L CA 1.213 56.058 54.840 0.008 0.000 0.860 7 L CB -0.188 41.853 42.059 -0.029 0.000 1.086 7 L HN 0.401 nan 8.230 nan 0.000 0.482 8 Q N -0.315 119.478 119.800 -0.011 0.000 2.020 8 Q HA -0.153 4.180 4.340 -0.012 0.000 0.198 8 Q C 1.332 177.319 176.000 -0.022 0.000 0.974 8 Q CA 1.891 57.673 55.803 -0.035 0.000 0.829 8 Q CB 0.100 28.802 28.738 -0.061 0.000 0.894 8 Q HN 0.566 nan 8.270 nan 0.000 0.433 9 D N 0.249 120.664 120.400 0.025 0.000 2.078 9 D HA -0.129 4.503 4.640 -0.012 0.000 0.193 9 D C -0.838 175.526 176.300 0.107 0.000 0.990 9 D CA 1.305 55.365 54.000 0.100 0.000 0.827 9 D CB -1.535 39.374 40.800 0.181 0.000 0.975 9 D HN 0.291 nan 8.370 nan 0.000 0.451 10 P HA -0.155 nan 4.420 nan 0.000 0.216 10 P C 1.521 178.870 177.300 0.082 0.000 1.150 10 P CA 0.838 63.992 63.100 0.089 0.000 0.843 10 P CB -0.224 31.525 31.700 0.081 0.000 0.787 11 F N -0.326 119.590 119.950 -0.057 0.000 2.113 11 F HA -0.132 4.388 4.527 -0.011 0.000 0.297 11 F C 1.971 177.705 175.800 -0.111 0.000 1.103 11 F CA 1.455 59.410 58.000 -0.075 0.000 1.248 11 F CB -0.540 38.407 39.000 -0.087 0.000 0.999 11 F HN -0.249 nan 8.300 nan 0.000 0.475 12 L N -0.217 120.953 121.223 -0.088 0.000 2.179 12 L HA -0.143 4.189 4.340 -0.012 0.000 0.208 12 L C 2.143 178.941 176.870 -0.121 0.000 1.096 12 L CA 0.532 55.185 54.840 -0.312 0.000 0.779 12 L CB -0.706 40.792 42.059 -0.935 0.000 0.922 12 L HN 0.142 nan 8.230 nan 0.000 0.443 13 N N 0.522 119.264 118.700 0.070 0.000 2.142 13 N HA -0.130 4.603 4.740 -0.012 0.000 0.186 13 N C 1.884 177.419 175.510 0.041 0.000 1.023 13 N CA 1.527 54.695 53.050 0.197 0.000 0.852 13 N CB -0.063 38.545 38.487 0.202 0.000 0.998 13 N HN 0.280 nan 8.380 nan 0.000 0.424 14 A N 1.067 123.858 122.820 -0.048 0.000 1.933 14 A HA -0.037 4.275 4.320 -0.012 0.000 0.218 14 A C 2.333 179.840 177.584 -0.129 0.000 1.175 14 A CA 0.853 52.835 52.037 -0.092 0.000 0.628 14 A CB -0.616 18.304 19.000 -0.133 0.000 0.814 14 A HN 0.231 nan 8.150 nan 0.000 0.444 15 L N -1.242 119.861 121.223 -0.199 0.000 2.217 15 L HA -0.082 4.250 4.340 -0.012 0.000 0.211 15 L C 2.696 179.522 176.870 -0.073 0.000 1.107 15 L CA 1.351 56.085 54.840 -0.177 0.000 0.783 15 L CB -0.397 41.514 42.059 -0.248 0.000 0.919 15 L HN 0.440 nan 8.230 nan 0.000 0.442 16 R N 0.345 120.834 120.500 -0.018 0.000 2.062 16 R HA -0.065 4.267 4.340 -0.012 0.000 0.226 16 R C 2.477 178.783 176.300 0.010 0.000 1.125 16 R CA 0.857 56.976 56.100 0.032 0.000 0.966 16 R CB 0.042 30.414 30.300 0.120 0.000 0.861 16 R HN 0.214 nan 8.270 nan 0.000 0.433 17 R N 0.668 121.171 120.500 0.005 0.000 2.088 17 R HA -0.133 4.200 4.340 -0.012 0.000 0.232 17 R C 1.981 178.271 176.300 -0.017 0.000 1.136 17 R CA 2.110 58.206 56.100 -0.005 0.000 0.926 17 R CB -0.315 29.982 30.300 -0.006 0.000 0.837 17 R HN 0.329 nan 8.270 nan 0.000 0.429 18 E N 0.516 120.698 120.200 -0.030 0.000 2.515 18 E HA -0.071 4.272 4.350 -0.012 0.000 0.201 18 E C -0.183 176.398 176.600 -0.032 0.000 1.071 18 E CA 0.067 56.447 56.400 -0.034 0.000 0.880 18 E CB -0.045 29.627 29.700 -0.046 0.000 0.828 18 E HN 0.175 nan 8.360 nan 0.000 0.540 19 R N -0.177 120.306 120.500 -0.029 0.000 3.516 19 R HA -0.168 4.164 4.340 -0.012 0.000 0.271 19 R C -0.063 176.219 176.300 -0.030 0.000 1.098 19 R CA 0.544 56.630 56.100 -0.024 0.000 0.732 19 R CB -2.327 27.963 30.300 -0.017 0.000 1.152 19 R HN 0.160 nan 8.270 nan 0.000 0.455 20 V N 0.143 120.030 119.914 -0.045 0.000 2.614 20 V HA 0.401 4.513 4.120 -0.012 0.000 0.291 20 V C -1.903 174.166 176.094 -0.041 0.000 1.049 20 V CA -1.670 60.602 62.300 -0.047 0.000 1.038 20 V CB 1.042 32.825 31.823 -0.067 0.000 0.980 20 V HN -0.026 nan 8.190 nan 0.000 0.481 21 P HA 0.313 nan 4.420 nan 0.000 0.271 21 P C -0.702 176.585 177.300 -0.022 0.000 1.220 21 P CA 0.069 63.155 63.100 -0.024 0.000 0.768 21 P CB 0.956 32.645 31.700 -0.018 0.000 0.848 22 V N 0.484 120.385 119.914 -0.023 0.000 2.715 22 V HA 0.650 4.762 4.120 -0.012 0.000 0.310 22 V C -0.199 175.875 176.094 -0.034 0.000 1.054 22 V CA -0.721 61.572 62.300 -0.011 0.000 0.928 22 V CB 2.070 33.892 31.823 -0.002 0.000 1.007 22 V HN 0.319 nan 8.190 nan 0.000 0.437 23 S N 4.037 119.718 115.700 -0.032 0.000 2.457 23 S HA 0.675 5.137 4.470 -0.012 0.000 0.289 23 S C -0.288 174.226 174.600 -0.143 0.000 1.163 23 S CA -0.303 57.803 58.200 -0.157 0.000 1.078 23 S CB 0.638 63.709 63.200 -0.217 0.000 0.987 23 S HN 0.661 nan 8.310 nan 0.000 0.482 24 I N 3.981 124.429 120.570 -0.203 0.000 2.359 24 I HA 0.278 4.440 4.170 -0.012 0.000 0.284 24 I C -1.121 174.892 176.117 -0.173 0.000 1.018 24 I CA -0.555 60.687 61.300 -0.096 0.000 1.173 24 I CB 0.636 38.612 38.000 -0.040 0.000 1.326 24 I HN 0.586 nan 8.210 nan 0.000 0.462 25 Y N 6.432 126.744 120.300 0.019 0.000 2.336 25 Y HA 0.410 4.953 4.550 -0.011 0.000 0.335 25 Y C 0.374 176.286 175.900 0.021 0.000 1.046 25 Y CA -0.411 57.700 58.100 0.018 0.000 1.198 25 Y CB 0.773 39.242 38.460 0.014 0.000 1.182 25 Y HN 0.353 nan 8.280 nan 0.000 0.502 26 L N 3.006 124.316 121.223 0.147 0.000 2.454 26 L HA 0.233 4.565 4.340 -0.012 0.000 0.256 26 L C 1.453 178.388 176.870 0.109 0.000 1.136 26 L CA -0.734 54.169 54.840 0.106 0.000 0.804 26 L CB 0.678 42.782 42.059 0.075 0.000 1.181 26 L HN 0.605 nan 8.230 nan 0.000 0.469 27 V N -1.563 118.404 119.914 0.089 0.000 2.913 27 V HA -0.157 3.955 4.120 -0.012 0.000 0.260 27 V C 1.540 177.671 176.094 0.061 0.000 1.098 27 V CA 1.588 63.932 62.300 0.072 0.000 1.121 27 V CB -1.130 30.735 31.823 0.070 0.000 0.714 27 V HN 1.018 nan 8.190 nan 0.000 0.487 28 N N 1.081 119.819 118.700 0.064 0.000 2.398 28 N HA 0.267 5.000 4.740 -0.012 0.000 0.188 28 N C 1.478 177.024 175.510 0.061 0.000 1.122 28 N CA 0.984 54.066 53.050 0.054 0.000 0.866 28 N CB 0.356 38.872 38.487 0.048 0.000 0.970 28 N HN 0.822 nan 8.380 nan 0.000 0.462 29 G N -0.596 108.255 108.800 0.085 0.000 2.213 29 G HA2 -0.227 3.725 3.960 -0.012 0.000 0.236 29 G HA3 -0.227 3.725 3.960 -0.012 0.000 0.236 29 G C -0.215 174.764 174.900 0.132 0.000 0.991 29 G CA 0.045 45.212 45.100 0.111 0.000 0.629 29 G HN 0.239 nan 8.290 nan 0.000 0.517 30 I N 1.512 122.134 120.570 0.087 0.000 2.775 30 I HA 0.214 4.377 4.170 -0.012 0.000 0.290 30 I C 0.832 176.960 176.117 0.020 0.000 1.203 30 I CA -0.068 61.262 61.300 0.051 0.000 1.433 30 I CB 0.891 38.908 38.000 0.029 0.000 1.354 30 I HN 0.097 nan 8.210 nan 0.000 0.579 31 K N 7.160 127.529 120.400 -0.053 0.000 2.240 31 K HA 0.498 4.810 4.320 -0.012 0.000 0.271 31 K C -1.125 175.360 176.600 -0.192 0.000 1.018 31 K CA -0.605 55.527 56.287 -0.258 0.000 0.874 31 K CB 0.889 33.189 32.500 -0.334 0.000 1.098 31 K HN 0.470 nan 8.250 nan 0.000 0.458 32 L N 3.946 125.043 121.223 -0.210 0.000 2.322 32 L HA 0.388 4.720 4.340 -0.012 0.000 0.279 32 L C 0.059 176.840 176.870 -0.148 0.000 1.036 32 L CA -0.732 54.030 54.840 -0.130 0.000 0.807 32 L CB 1.747 43.759 42.059 -0.079 0.000 1.226 32 L HN 0.504 nan 8.230 nan 0.000 0.433 33 Q N 1.626 121.367 119.800 -0.097 0.000 2.377 33 Q HA 0.814 5.147 4.340 -0.012 0.000 0.271 33 Q C -0.246 175.725 176.000 -0.049 0.000 1.077 33 Q CA -0.718 55.038 55.803 -0.078 0.000 0.820 33 Q CB 3.106 31.803 28.738 -0.068 0.000 1.347 33 Q HN 0.858 nan 8.270 nan 0.000 0.444 34 G N 0.883 109.659 108.800 -0.039 0.000 2.368 34 G HA2 0.079 4.032 3.960 -0.012 0.000 0.269 34 G HA3 0.079 4.032 3.960 -0.012 0.000 0.269 34 G C -1.832 173.055 174.900 -0.022 0.000 1.291 34 G CA -0.765 44.319 45.100 -0.027 0.000 0.903 34 G HN 0.421 nan 8.290 nan 0.000 0.483 35 Q N -0.281 119.510 119.800 -0.015 0.000 2.375 35 Q HA 0.510 4.843 4.340 -0.012 0.000 0.271 35 Q C -0.294 175.707 176.000 0.001 0.000 1.074 35 Q CA -1.057 54.739 55.803 -0.011 0.000 0.808 35 Q CB 2.629 31.360 28.738 -0.011 0.000 1.327 35 Q HN 0.485 nan 8.270 nan 0.000 0.441 36 I N 2.746 123.321 120.570 0.008 0.000 2.680 36 I HA -0.108 4.054 4.170 -0.012 0.000 0.286 36 I C 1.339 177.487 176.117 0.051 0.000 1.144 36 I CA 0.947 62.271 61.300 0.041 0.000 1.370 36 I CB 0.004 38.037 38.000 0.054 0.000 1.420 36 I HN 0.909 nan 8.210 nan 0.000 0.540 37 E N 5.365 125.591 120.200 0.044 0.000 2.021 37 E HA -0.082 4.261 4.350 -0.012 0.000 0.189 37 E C 0.638 177.261 176.600 0.038 0.000 0.980 37 E CA 0.937 57.354 56.400 0.028 0.000 0.803 37 E CB 0.495 30.200 29.700 0.010 0.000 0.766 37 E HN 0.791 nan 8.360 nan 0.000 0.449 38 S N -1.801 113.931 115.700 0.054 0.000 2.790 38 S HA 0.602 5.065 4.470 -0.012 0.000 0.292 38 S C -0.872 173.827 174.600 0.165 0.000 1.197 38 S CA -0.703 57.520 58.200 0.038 0.000 0.851 38 S CB 1.399 64.546 63.200 -0.087 0.000 1.217 38 S HN 0.335 nan 8.310 nan 0.000 0.526 39 F N -0.915 119.018 119.950 -0.028 0.000 2.741 39 F HA 0.831 5.353 4.527 -0.007 0.000 0.311 39 F C -1.533 174.248 175.800 -0.033 0.000 1.149 39 F CA -0.742 57.239 58.000 -0.032 0.000 0.930 39 F CB 0.547 39.534 39.000 -0.021 0.000 1.312 39 F HN 0.821 nan 8.300 nan 0.000 0.450 40 D N -0.394 120.082 120.400 0.125 0.000 2.989 40 D HA 0.195 4.828 4.640 -0.012 0.000 0.284 40 D C 0.495 176.853 176.300 0.097 0.000 1.212 40 D CA -0.170 53.847 54.000 0.029 0.000 1.055 40 D CB 0.360 41.145 40.800 -0.026 0.000 1.351 40 D HN 0.737 nan 8.370 nan 0.000 0.611 41 Q N -1.287 118.468 119.800 -0.076 0.000 2.170 41 Q HA -0.036 4.297 4.340 -0.012 0.000 0.203 41 Q C 0.914 176.640 176.000 -0.457 0.000 0.976 41 Q CA 1.482 57.088 55.803 -0.329 0.000 0.858 41 Q CB -0.085 28.290 28.738 -0.604 0.000 0.907 41 Q HN 0.531 nan 8.270 nan 0.000 0.433 42 F N -1.100 118.904 119.950 0.091 0.000 2.740 42 F HA 0.174 4.692 4.527 -0.014 0.000 0.304 42 F C 0.402 176.217 175.800 0.024 0.000 1.098 42 F CA -0.611 57.445 58.000 0.094 0.000 1.258 42 F CB 1.263 40.352 39.000 0.148 0.000 1.061 42 F HN -0.088 nan 8.300 nan 0.000 0.598 43 V N -0.914 119.068 119.914 0.113 0.000 3.001 43 V HA 0.641 4.753 4.120 -0.012 0.000 0.314 43 V C -0.756 175.356 176.094 0.030 0.000 1.099 43 V CA -1.239 61.031 62.300 -0.050 0.000 0.989 43 V CB 2.616 34.287 31.823 -0.252 0.000 1.040 43 V HN 0.033 nan 8.190 nan 0.000 0.434 44 I N 2.862 123.429 120.570 -0.005 0.000 2.433 44 I HA 0.428 4.591 4.170 -0.012 0.000 0.292 44 I C -0.782 175.339 176.117 0.007 0.000 1.001 44 I CA -0.698 60.635 61.300 0.055 0.000 1.119 44 I CB 1.921 39.943 38.000 0.036 0.000 1.289 44 I HN 0.535 nan 8.210 nan 0.000 0.438 45 L N 6.873 128.116 121.223 0.033 0.000 2.278 45 L HA 0.297 4.629 4.340 -0.012 0.000 0.287 45 L C -0.638 176.240 176.870 0.013 0.000 1.072 45 L CA -0.179 54.664 54.840 0.005 0.000 0.819 45 L CB 0.853 42.913 42.059 0.001 0.000 1.176 45 L HN 0.430 nan 8.230 nan 0.000 0.435 46 L N 5.966 127.187 121.223 -0.003 0.000 2.277 46 L HA 0.369 4.701 4.340 -0.012 0.000 0.284 46 L C -0.146 176.719 176.870 -0.008 0.000 1.028 46 L CA -0.011 54.827 54.840 -0.004 0.000 0.835 46 L CB 0.554 42.605 42.059 -0.013 0.000 1.215 46 L HN 0.443 nan 8.230 nan 0.000 0.425 47 K N 4.178 124.575 120.400 -0.005 0.000 2.276 47 K HA 0.221 4.534 4.320 -0.012 0.000 0.283 47 K C -0.501 176.093 176.600 -0.011 0.000 1.044 47 K CA -0.109 56.174 56.287 -0.007 0.000 0.944 47 K CB 0.689 33.186 32.500 -0.005 0.000 1.012 47 K HN 0.802 nan 8.250 nan 0.000 0.472 48 N N 0.828 119.521 118.700 -0.011 0.000 2.476 48 N HA -0.081 4.652 4.740 -0.012 0.000 0.162 48 N C 1.089 176.593 175.510 -0.010 0.000 1.860 48 N CA 0.426 53.468 53.050 -0.012 0.000 1.352 48 N CB 0.067 38.544 38.487 -0.015 0.000 1.398 48 N HN 0.478 nan 8.380 nan 0.000 0.580 49 T N 0.768 115.316 114.554 -0.009 0.000 2.821 49 T HA 0.124 4.467 4.350 -0.012 0.000 0.267 49 T C 0.783 175.480 174.700 -0.006 0.000 1.046 49 T CA 1.757 63.853 62.100 -0.007 0.000 1.139 49 T CB -0.351 68.513 68.868 -0.006 0.000 0.871 49 T HN 0.206 nan 8.240 nan 0.000 0.454 50 V N -0.480 119.430 119.914 -0.006 0.000 3.126 50 V HA 0.646 4.759 4.120 -0.012 0.000 0.314 50 V C -0.201 175.888 176.094 -0.007 0.000 1.138 50 V CA -1.266 61.030 62.300 -0.006 0.000 1.034 50 V CB 1.827 33.647 31.823 -0.004 0.000 1.075 50 V HN 0.084 nan 8.190 nan 0.000 0.442 51 S N 2.279 117.975 115.700 -0.008 0.000 2.411 51 S HA 0.343 4.806 4.470 -0.012 0.000 0.304 51 S C -0.089 174.504 174.600 -0.011 0.000 1.098 51 S CA -0.542 57.652 58.200 -0.010 0.000 1.068 51 S CB -0.065 63.129 63.200 -0.010 0.000 1.032 51 S HN 0.832 nan 8.310 nan 0.000 0.511 52 Q N 2.800 122.593 119.800 -0.013 0.000 2.222 52 Q HA 0.601 4.933 4.340 -0.012 0.000 0.252 52 Q C -0.556 175.425 176.000 -0.031 0.000 0.926 52 Q CA -0.803 54.990 55.803 -0.015 0.000 0.899 52 Q CB 1.177 29.910 28.738 -0.008 0.000 1.250 52 Q HN 0.555 nan 8.270 nan 0.000 0.441 53 M N 3.098 122.669 119.600 -0.049 0.000 2.108 53 M HA 0.318 4.791 4.480 -0.012 0.000 0.354 53 M C -1.621 174.602 176.300 -0.130 0.000 1.229 53 M CA -0.718 54.516 55.300 -0.109 0.000 1.081 53 M CB 1.034 33.541 32.600 -0.156 0.000 1.606 53 M HN 0.598 nan 8.290 nan 0.000 0.467 54 V N 6.249 126.084 119.914 -0.133 0.000 2.370 54 V HA 0.270 4.382 4.120 -0.012 0.000 0.283 54 V C -0.841 175.152 176.094 -0.168 0.000 1.023 54 V CA -0.707 61.541 62.300 -0.088 0.000 0.857 54 V CB 0.695 32.497 31.823 -0.035 0.000 0.985 54 V HN 0.654 nan 8.190 nan 0.000 0.443 55 Y N 3.642 123.866 120.300 -0.128 0.000 2.465 55 Y HA 0.114 4.660 4.550 -0.007 0.000 0.331 55 Y C 1.627 177.362 175.900 -0.276 0.000 1.102 55 Y CA 0.088 58.013 58.100 -0.293 0.000 1.358 55 Y CB 0.723 38.773 38.460 -0.683 0.000 1.213 55 Y HN 0.590 nan 8.280 nan 0.000 0.525 56 K N 1.548 121.941 120.400 -0.013 0.000 2.152 56 K HA -0.219 4.094 4.320 -0.012 0.000 0.206 56 K C 1.819 178.463 176.600 0.072 0.000 1.048 56 K CA 1.616 57.928 56.287 0.041 0.000 0.933 56 K CB -0.212 32.346 32.500 0.097 0.000 0.721 56 K HN 0.843 nan 8.250 nan 0.000 0.447 57 H N -1.139 118.050 119.070 0.199 0.000 2.518 57 H HA 0.054 4.603 4.556 -0.011 0.000 0.289 57 H C 1.447 176.832 175.328 0.095 0.000 1.051 57 H CA 0.938 57.063 56.048 0.128 0.000 1.280 57 H CB 0.051 29.871 29.762 0.096 0.000 1.380 57 H HN 0.158 nan 8.280 nan 0.000 0.566 58 A N 1.444 124.350 122.820 0.143 0.000 2.267 58 A HA 0.271 4.584 4.320 -0.012 0.000 0.213 58 A C 1.053 178.699 177.584 0.103 0.000 1.192 58 A CA -0.407 51.728 52.037 0.163 0.000 0.851 58 A CB 0.059 19.141 19.000 0.138 0.000 0.881 58 A HN 0.247 nan 8.150 nan 0.000 0.494 59 I N 0.783 121.403 120.570 0.082 0.000 2.365 59 I HA 0.137 4.300 4.170 -0.012 0.000 0.291 59 I C 1.088 177.251 176.117 0.076 0.000 1.004 59 I CA -0.396 60.948 61.300 0.074 0.000 1.311 59 I CB 1.845 39.876 38.000 0.052 0.000 1.401 59 I HN 0.166 nan 8.210 nan 0.000 0.491 60 S N 2.970 118.722 115.700 0.086 0.000 2.341 60 S HA 0.010 4.473 4.470 -0.012 0.000 0.216 60 S C 0.766 175.397 174.600 0.050 0.000 1.034 60 S CA 0.581 58.819 58.200 0.063 0.000 0.964 60 S CB -0.041 63.195 63.200 0.060 0.000 0.882 60 S HN 0.829 nan 8.310 nan 0.000 0.469 61 T N -0.458 114.155 114.554 0.099 0.000 2.909 61 T HA 0.676 5.019 4.350 -0.012 0.000 0.299 61 T C -1.118 173.672 174.700 0.150 0.000 1.073 61 T CA -0.848 61.307 62.100 0.092 0.000 0.999 61 T CB 1.938 70.850 68.868 0.072 0.000 1.098 61 T HN -0.045 nan 8.240 nan 0.000 0.477 62 V N 2.663 122.643 119.914 0.109 0.000 2.313 62 V HA 0.459 4.571 4.120 -0.012 0.000 0.278 62 V C -0.213 176.021 176.094 0.234 0.000 1.017 62 V CA -0.778 61.622 62.300 0.166 0.000 0.823 62 V CB 1.170 33.107 31.823 0.189 0.000 1.010 62 V HN 0.874 nan 8.190 nan 0.000 0.443 63 V N 7.340 127.389 119.914 0.226 0.000 2.333 63 V HA 0.334 4.446 4.120 -0.012 0.000 0.274 63 V C -2.250 173.938 176.094 0.156 0.000 1.028 63 V CA -2.125 60.306 62.300 0.219 0.000 0.851 63 V CB 1.293 33.278 31.823 0.271 0.000 1.000 63 V HN 0.669 nan 8.190 nan 0.000 0.456 64 P HA 0.069 nan 4.420 nan 0.000 0.265 64 P C 1.024 178.354 177.300 0.050 0.000 1.193 64 P CA 0.183 63.313 63.100 0.051 0.000 0.765 64 P CB 0.754 32.463 31.700 0.015 0.000 0.823 65 S N 3.723 119.437 115.700 0.023 0.000 2.383 65 S HA -0.125 4.337 4.470 -0.012 0.000 0.227 65 S C 0.752 175.362 174.600 0.016 0.000 1.026 65 S CA 0.432 58.646 58.200 0.022 0.000 0.981 65 S CB -0.372 62.833 63.200 0.008 0.000 0.818 65 S HN 0.600 nan 8.310 nan 0.000 0.472 66 R N 1.280 121.782 120.500 0.003 0.000 2.670 66 R HA 0.731 5.063 4.340 -0.012 0.000 0.289 66 R C -3.171 173.128 176.300 -0.003 0.000 0.965 66 R CA -1.997 54.103 56.100 0.000 0.000 0.899 66 R CB 0.097 30.392 30.300 -0.008 0.000 1.173 66 R HN -0.023 nan 8.270 nan 0.000 0.456 67 P HA 0.000 nan 4.420 nan 0.000 0.000 67 P CA 0.000 63.106 63.100 0.011 0.000 0.000 67 P CB 0.000 31.709 31.700 0.015 0.000 0.000