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 2i9x_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKVTDVRL RKIQTDGRXK ALVSITLDEA FVIHDLRVIE GNSGLFVAXP DATA SEQUENCE SKRTPDGEFR DIAHPINSDX RQEIQDAVXK VYDETD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 V N 3.350 123.274 119.914 0.017 0.000 2.397 3 V HA 0.078 4.199 4.120 0.000 0.000 0.262 3 V C 1.365 177.468 176.094 0.015 0.000 1.047 3 V CA 0.753 63.063 62.300 0.017 0.000 1.003 3 V CB 0.256 32.088 31.823 0.016 0.000 1.037 3 V HN 0.926 nan 8.190 nan 0.000 0.480 4 T N -0.015 114.548 114.554 0.015 0.000 3.044 4 T HA 0.161 4.511 4.350 0.000 0.000 0.250 4 T C 0.232 174.937 174.700 0.009 0.000 1.081 4 T CA 0.125 62.232 62.100 0.012 0.000 1.040 4 T CB 0.181 69.057 68.868 0.014 0.000 0.962 4 T HN 0.589 nan 8.240 nan 0.000 0.506 5 D N -0.239 120.165 120.400 0.007 0.000 2.803 5 D HA 0.517 5.157 4.640 0.000 0.000 0.218 5 D C -1.778 174.524 176.300 0.003 0.000 1.245 5 D CA -0.531 53.471 54.000 0.004 0.000 0.821 5 D CB 2.336 43.136 40.800 0.000 0.000 1.626 5 D HN 0.001 nan 8.370 nan 0.000 0.487 6 V N 3.548 123.467 119.914 0.008 0.000 2.577 6 V HA 0.634 4.754 4.120 0.000 0.000 0.303 6 V C -0.616 175.487 176.094 0.016 0.000 1.042 6 V CA -0.851 61.456 62.300 0.012 0.000 0.872 6 V CB 1.827 33.662 31.823 0.020 0.000 0.998 6 V HN 0.464 nan 8.190 nan 0.000 0.423 7 R N 4.351 124.863 120.500 0.020 0.000 2.393 7 R HA 0.721 5.061 4.340 0.000 0.000 0.315 7 R C -1.222 175.097 176.300 0.032 0.000 0.952 7 R CA -0.528 55.588 56.100 0.026 0.000 0.842 7 R CB 2.365 32.686 30.300 0.035 0.000 1.163 7 R HN 0.714 nan 8.270 nan 0.000 0.450 8 L N 1.922 123.162 121.223 0.028 0.000 2.431 8 L HA 0.567 4.907 4.340 0.000 0.000 0.266 8 L C -0.915 175.969 176.870 0.023 0.000 0.978 8 L CA -0.743 54.119 54.840 0.037 0.000 0.822 8 L CB 2.390 44.480 42.059 0.052 0.000 1.310 8 L HN 0.547 nan 8.230 nan 0.000 0.409 9 R N 4.536 125.053 120.500 0.028 0.000 2.451 9 R HA 0.430 4.770 4.340 0.000 0.000 0.307 9 R C -1.044 175.271 176.300 0.026 0.000 0.965 9 R CA -0.691 55.417 56.100 0.015 0.000 0.865 9 R CB 1.334 31.640 30.300 0.010 0.000 1.174 9 R HN 0.583 nan 8.270 nan 0.000 0.455 10 K N 4.154 124.558 120.400 0.006 0.000 2.326 10 K HA 0.233 4.553 4.320 0.000 0.000 0.275 10 K C -0.231 176.382 176.600 0.021 0.000 1.018 10 K CA 0.004 56.304 56.287 0.021 0.000 0.962 10 K CB 0.871 33.342 32.500 -0.048 0.000 0.953 10 K HN 0.484 nan 8.250 nan 0.000 0.475 11 I N 2.643 123.237 120.570 0.040 0.000 2.474 11 I HA 0.090 4.260 4.170 0.000 0.000 0.294 11 I C -0.262 175.869 176.117 0.024 0.000 1.005 11 I CA -0.819 60.495 61.300 0.023 0.000 1.113 11 I CB 1.941 39.951 38.000 0.017 0.000 1.289 11 I HN 0.518 nan 8.210 nan 0.000 0.436 12 Q N 4.542 124.349 119.800 0.012 0.000 2.314 12 Q HA 0.750 5.090 4.340 0.000 0.000 0.259 12 Q C -0.489 175.516 176.000 0.009 0.000 0.951 12 Q CA -0.544 55.265 55.803 0.011 0.000 0.909 12 Q CB 2.165 30.905 28.738 0.003 0.000 1.236 12 Q HN 0.657 nan 8.270 nan 0.000 0.444 13 T N 0.386 114.946 114.554 0.011 0.000 2.722 13 T HA 0.142 4.492 4.350 0.000 0.000 0.314 13 T C -0.839 173.866 174.700 0.008 0.000 1.675 13 T CA -0.435 61.669 62.100 0.007 0.000 1.003 13 T CB 1.042 69.912 68.868 0.004 0.000 1.602 13 T HN 0.522 nan 8.240 nan 0.000 0.496 14 D N 0.856 121.260 120.400 0.006 0.000 2.317 14 D HA 0.222 4.862 4.640 0.000 0.000 0.211 14 D C 1.400 177.702 176.300 0.002 0.000 0.966 14 D CA 1.126 55.129 54.000 0.006 0.000 0.876 14 D CB -0.434 40.369 40.800 0.005 0.000 0.927 14 D HN 0.730 nan 8.370 nan 0.000 0.519 15 G N 0.008 108.808 108.800 -0.001 0.000 2.712 15 G HA2 0.150 4.110 3.960 0.000 0.000 0.258 15 G HA3 0.150 4.110 3.960 0.000 0.000 0.258 15 G C 0.400 175.290 174.900 -0.016 0.000 1.241 15 G CA -0.535 44.560 45.100 -0.008 0.000 0.923 15 G HN -0.003 nan 8.290 nan 0.000 0.548 19 A N 0.990 123.839 122.820 0.047 0.000 2.599 19 A HA 0.644 4.964 4.320 0.000 0.000 0.294 19 A C -2.095 175.500 177.584 0.019 0.000 1.055 19 A CA -0.668 51.418 52.037 0.082 0.000 0.683 19 A CB 1.274 20.402 19.000 0.214 0.000 1.278 19 A HN 0.017 nan 8.150 nan 0.000 0.412 20 L N 1.540 122.778 121.223 0.025 0.000 2.317 20 L HA 0.831 5.171 4.340 0.000 0.000 0.281 20 L C -0.937 175.950 176.870 0.028 0.000 1.024 20 L CA -0.323 54.525 54.840 0.014 0.000 0.810 20 L CB 1.727 43.793 42.059 0.012 0.000 1.240 20 L HN 0.586 nan 8.230 nan 0.000 0.427 21 V N 3.273 123.202 119.914 0.026 0.000 2.760 21 V HA 0.622 4.742 4.120 0.000 0.000 0.309 21 V C -0.500 175.621 176.094 0.045 0.000 1.077 21 V CA -0.584 61.736 62.300 0.033 0.000 0.910 21 V CB 2.142 33.975 31.823 0.018 0.000 1.008 21 V HN 0.827 nan 8.190 nan 0.000 0.424 22 S N 4.812 120.544 115.700 0.053 0.000 2.482 22 S HA 0.803 5.273 4.470 0.000 0.000 0.303 22 S C -0.454 174.133 174.600 -0.021 0.000 1.091 22 S CA -0.522 57.696 58.200 0.031 0.000 1.057 22 S CB 1.527 64.805 63.200 0.129 0.000 1.031 22 S HN 0.721 nan 8.310 nan 0.000 0.485 23 I N -0.456 120.074 120.570 -0.066 0.000 2.740 23 I HA 0.779 4.949 4.170 0.000 0.000 0.303 23 I C -0.713 175.365 176.117 -0.065 0.000 1.044 23 I CA -0.579 60.695 61.300 -0.042 0.000 1.064 23 I CB 2.329 40.321 38.000 -0.015 0.000 1.249 23 I HN 0.325 nan 8.210 nan 0.000 0.433 24 T N 5.402 119.938 114.554 -0.030 0.000 2.824 24 T HA 0.574 4.924 4.350 0.000 0.000 0.282 24 T C -0.388 174.326 174.700 0.024 0.000 0.993 24 T CA -0.463 61.627 62.100 -0.016 0.000 0.967 24 T CB 1.528 70.384 68.868 -0.019 0.000 0.960 24 T HN 0.395 nan 8.240 nan 0.000 0.441 25 L N 2.868 124.130 121.223 0.066 0.000 2.282 25 L HA 0.366 4.706 4.340 0.000 0.000 0.288 25 L C 0.056 176.966 176.870 0.066 0.000 1.033 25 L CA -0.716 54.167 54.840 0.071 0.000 0.807 25 L CB 0.858 42.977 42.059 0.099 0.000 1.209 25 L HN 0.672 nan 8.230 nan 0.000 0.423 26 D N 2.751 123.175 120.400 0.040 0.000 2.733 26 D HA -0.229 4.411 4.640 0.000 0.000 0.232 26 D C 0.515 176.837 176.300 0.036 0.000 1.161 26 D CA 1.250 55.270 54.000 0.033 0.000 0.653 26 D CB -0.717 40.100 40.800 0.028 0.000 1.052 26 D HN 0.809 nan 8.370 nan 0.000 0.424 27 E N -3.446 116.773 120.200 0.032 0.000 2.722 27 E HA -0.333 4.017 4.350 0.000 0.000 0.265 27 E C 0.771 177.391 176.600 0.034 0.000 1.081 27 E CA 0.849 57.265 56.400 0.025 0.000 0.781 27 E CB -1.257 28.454 29.700 0.019 0.000 1.372 27 E HN 0.602 nan 8.360 nan 0.000 0.423 28 A N -0.602 122.254 122.820 0.060 0.000 2.334 28 A HA 0.418 4.738 4.320 0.000 0.000 0.184 28 A C -0.125 177.547 177.584 0.147 0.000 1.594 28 A CA -0.044 52.045 52.037 0.087 0.000 1.162 28 A CB 0.875 19.931 19.000 0.093 0.000 1.426 28 A HN 0.157 nan 8.150 nan 0.000 0.494 29 F N 0.307 120.242 119.950 -0.026 0.000 2.574 29 F HA 0.616 5.143 4.527 0.000 0.000 0.313 29 F C -1.203 174.559 175.800 -0.064 0.000 1.130 29 F CA -0.805 57.174 58.000 -0.035 0.000 0.936 29 F CB 2.100 41.084 39.000 -0.026 0.000 1.219 29 F HN -0.105 nan 8.300 nan 0.000 0.445 30 V N 6.570 126.152 119.914 -0.553 0.000 2.513 30 V HA 0.551 4.671 4.120 0.000 0.000 0.299 30 V C -0.568 175.233 176.094 -0.488 0.000 1.035 30 V CA -0.667 61.378 62.300 -0.426 0.000 0.889 30 V CB 1.847 33.396 31.823 -0.456 0.000 0.988 30 V HN 0.535 nan 8.190 nan 0.000 0.440 31 I N 4.187 124.564 120.570 -0.321 0.000 2.466 31 I HA 0.495 4.665 4.170 0.000 0.000 0.289 31 I C -0.195 175.757 176.117 -0.275 0.000 1.026 31 I CA -0.325 60.850 61.300 -0.208 0.000 1.078 31 I CB 1.588 39.585 38.000 -0.004 0.000 1.249 31 I HN 0.553 nan 8.210 nan 0.000 0.429 32 H N 4.378 123.433 119.070 -0.025 0.000 2.544 32 H HA 0.348 4.904 4.556 0.000 0.000 0.342 32 H C -0.305 175.016 175.328 -0.012 0.000 1.185 32 H CA -0.342 55.693 56.048 -0.022 0.000 1.264 32 H CB 1.456 31.202 29.762 -0.028 0.000 1.607 32 H HN 0.596 nan 8.280 nan 0.000 0.550 33 D N 0.176 120.659 120.400 0.139 0.000 2.981 33 D HA -0.171 4.470 4.640 0.000 0.000 0.223 33 D C -0.224 176.090 176.300 0.024 0.000 1.151 33 D CA 0.406 54.445 54.000 0.065 0.000 0.827 33 D CB -1.496 39.343 40.800 0.065 0.000 1.101 33 D HN 0.211 nan 8.370 nan 0.000 0.426 34 L N -0.067 121.161 121.223 0.009 0.000 2.482 34 L HA 0.229 4.569 4.340 0.000 0.000 0.273 34 L C 1.219 178.064 176.870 -0.041 0.000 1.228 34 L CA 0.945 55.769 54.840 -0.027 0.000 0.827 34 L CB 0.347 42.387 42.059 -0.031 0.000 1.099 34 L HN -0.058 nan 8.230 nan 0.000 0.494 35 R N 0.532 120.980 120.500 -0.087 0.000 2.538 35 R HA 0.542 4.883 4.340 0.000 0.000 0.292 35 R C -1.541 174.631 176.300 -0.214 0.000 1.008 35 R CA -0.825 55.202 56.100 -0.122 0.000 0.896 35 R CB 1.921 32.146 30.300 -0.126 0.000 1.187 35 R HN 0.262 nan 8.270 nan 0.000 0.440 36 V N 5.153 124.940 119.914 -0.212 0.000 2.432 36 V HA 0.282 4.402 4.120 0.000 0.000 0.271 36 V C 0.138 175.993 176.094 -0.398 0.000 1.046 36 V CA -0.165 61.927 62.300 -0.348 0.000 0.945 36 V CB 0.931 32.513 31.823 -0.401 0.000 0.992 36 V HN 0.535 nan 8.190 nan 0.000 0.471 37 I N 3.950 124.161 120.570 -0.599 0.000 2.509 37 I HA 0.366 4.536 4.170 0.000 0.000 0.293 37 I C 0.262 176.116 176.117 -0.437 0.000 1.020 37 I CA -0.726 60.233 61.300 -0.569 0.000 1.088 37 I CB 1.878 39.341 38.000 -0.895 0.000 1.267 37 I HN 0.689 nan 8.210 nan 0.000 0.430 38 E N 4.174 124.251 120.200 -0.206 0.000 2.003 38 E HA 0.427 4.777 4.350 0.000 0.000 0.279 38 E C 0.134 176.760 176.600 0.045 0.000 1.132 38 E CA -0.247 56.112 56.400 -0.068 0.000 0.888 38 E CB 0.692 30.367 29.700 -0.042 0.000 1.056 38 E HN 0.831 nan 8.360 nan 0.000 0.399 39 G N 3.149 112.065 108.800 0.194 0.000 2.531 39 G HA2 -0.051 3.909 3.960 0.000 0.000 0.313 39 G HA3 -0.051 3.909 3.960 0.000 0.000 0.313 39 G C 0.626 175.597 174.900 0.118 0.000 1.238 39 G CA -0.537 44.724 45.100 0.269 0.000 0.994 39 G HN 0.621 nan 8.290 nan 0.000 0.493 40 N N -0.836 117.906 118.700 0.071 0.000 2.289 40 N HA -0.108 4.632 4.740 0.000 0.000 0.184 40 N C 1.762 177.287 175.510 0.026 0.000 1.016 40 N CA 1.575 54.645 53.050 0.034 0.000 0.872 40 N CB 0.152 38.647 38.487 0.014 0.000 0.973 40 N HN 0.232 nan 8.380 nan 0.000 0.433 41 S N -0.965 114.749 115.700 0.024 0.000 2.568 41 S HA 0.521 4.991 4.470 0.000 0.000 0.232 41 S C 0.124 174.743 174.600 0.032 0.000 0.975 41 S CA 0.104 58.312 58.200 0.013 0.000 0.949 41 S CB 0.367 63.558 63.200 -0.015 0.000 0.829 41 S HN 0.685 nan 8.310 nan 0.000 0.479 42 G N 0.981 109.816 108.800 0.059 0.000 2.371 42 G HA2 -0.032 3.928 3.960 0.000 0.000 0.663 42 G HA3 -0.032 3.928 3.960 0.000 0.000 0.663 42 G C -1.166 173.799 174.900 0.109 0.000 1.311 42 G CA -1.227 43.910 45.100 0.062 0.000 0.985 42 G HN 0.200 nan 8.290 nan 0.000 0.566 43 L N 0.401 121.649 121.223 0.041 0.000 2.426 43 L HA 0.657 4.997 4.340 0.000 0.000 0.271 43 L C 0.675 177.597 176.870 0.087 0.000 1.169 43 L CA -0.054 54.764 54.840 -0.036 0.000 0.836 43 L CB 0.394 42.328 42.059 -0.209 0.000 1.112 43 L HN 0.767 nan 8.230 nan 0.000 0.465 44 F N 0.525 120.399 119.950 -0.126 0.000 2.745 44 F HA 0.715 5.243 4.527 0.000 0.000 0.316 44 F C -1.248 174.490 175.800 -0.104 0.000 1.155 44 F CA -1.222 56.722 58.000 -0.094 0.000 0.937 44 F CB 1.120 40.086 39.000 -0.058 0.000 1.361 44 F HN -0.053 nan 8.300 nan 0.000 0.472 45 V N 2.244 122.170 119.914 0.021 0.000 2.347 45 V HA 0.783 4.903 4.120 0.000 0.000 0.280 45 V C 0.361 176.460 176.094 0.009 0.000 1.021 45 V CA -0.225 62.012 62.300 -0.106 0.000 0.847 45 V CB 0.313 32.118 31.823 -0.030 0.000 0.990 45 V HN 1.163 nan 8.190 nan 0.000 0.444 49 S N 1.323 117.072 115.700 0.081 0.000 2.756 49 S HA 0.515 4.985 4.470 0.000 0.000 0.303 49 S C -0.747 173.981 174.600 0.213 0.000 1.135 49 S CA -0.673 57.614 58.200 0.146 0.000 1.066 49 S CB 0.793 64.048 63.200 0.092 0.000 1.008 49 S HN 0.512 nan 8.310 nan 0.000 0.482 50 K N 3.849 124.368 120.400 0.198 0.000 2.234 50 K HA 0.364 4.684 4.320 0.000 0.000 0.277 50 K C 0.132 176.801 176.600 0.115 0.000 1.038 50 K CA -0.738 55.637 56.287 0.146 0.000 0.888 50 K CB 0.744 33.294 32.500 0.084 0.000 1.091 50 K HN 0.671 nan 8.250 nan 0.000 0.467 51 R N 2.237 122.760 120.500 0.039 0.000 2.570 51 R HA 0.011 4.351 4.340 0.000 0.000 0.277 51 R C -0.114 176.059 176.300 -0.212 0.000 1.039 51 R CA 0.232 56.157 56.100 -0.292 0.000 1.065 51 R CB 0.512 30.654 30.300 -0.263 0.000 0.964 51 R HN 0.780 nan 8.270 nan 0.000 0.428 52 T N 1.184 115.566 114.554 -0.286 0.000 2.902 52 T HA 0.330 4.680 4.350 0.000 0.000 0.280 52 T C -1.554 173.056 174.700 -0.149 0.000 0.992 52 T CA -1.611 60.393 62.100 -0.160 0.000 1.015 52 T CB 1.525 70.317 68.868 -0.127 0.000 1.044 52 T HN 0.503 nan 8.240 nan 0.000 0.520 53 P HA 0.118 nan 4.420 nan 0.000 0.239 53 P C 0.160 177.415 177.300 -0.074 0.000 1.184 53 P CA 0.595 63.651 63.100 -0.074 0.000 0.760 53 P CB 0.102 31.774 31.700 -0.047 0.000 0.884 54 D N -0.790 119.557 120.400 -0.088 0.000 2.501 54 D HA 0.260 4.900 4.640 0.000 0.000 0.226 54 D C 1.351 177.592 176.300 -0.098 0.000 1.198 54 D CA 0.113 54.069 54.000 -0.073 0.000 0.830 54 D CB -0.219 40.550 40.800 -0.051 0.000 1.014 54 D HN 0.091 nan 8.370 nan 0.000 0.496 55 G N 0.892 109.596 108.800 -0.160 0.000 2.157 55 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 55 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 55 G C 0.364 175.092 174.900 -0.288 0.000 0.979 55 G CA 0.304 45.287 45.100 -0.196 0.000 0.650 55 G HN 0.428 nan 8.290 nan 0.000 0.529 56 E N -1.350 118.658 120.200 -0.320 0.000 2.518 56 E HA 0.823 5.173 4.350 0.000 0.000 0.248 56 E C -0.723 175.505 176.600 -0.619 0.000 1.028 56 E CA -0.921 55.325 56.400 -0.257 0.000 0.922 56 E CB 0.937 30.605 29.700 -0.053 0.000 1.299 56 E HN 0.132 nan 8.360 nan 0.000 0.457 57 F N -0.270 119.695 119.950 0.025 0.000 2.588 57 F HA 0.458 4.985 4.527 0.000 0.000 0.310 57 F C -0.156 175.667 175.800 0.037 0.000 1.082 57 F CA -1.058 56.961 58.000 0.032 0.000 0.929 57 F CB 1.663 40.685 39.000 0.037 0.000 1.254 57 F HN -0.036 nan 8.300 nan 0.000 0.455 58 R N 1.119 121.746 120.500 0.212 0.000 2.480 58 R HA 0.322 4.662 4.340 0.000 0.000 0.306 58 R C -1.671 174.732 176.300 0.171 0.000 0.958 58 R CA -0.963 55.228 56.100 0.152 0.000 0.861 58 R CB 1.713 32.069 30.300 0.092 0.000 1.171 58 R HN 0.543 nan 8.270 nan 0.000 0.445 59 D N 2.972 123.480 120.400 0.180 0.000 2.343 59 D HA 0.113 4.753 4.640 0.000 0.000 0.255 59 D C 1.335 177.746 176.300 0.185 0.000 1.187 59 D CA -0.237 53.889 54.000 0.209 0.000 0.875 59 D CB 1.017 42.038 40.800 0.367 0.000 1.136 59 D HN 0.266 nan 8.370 nan 0.000 0.469 60 I N 1.327 121.976 120.570 0.132 0.000 2.876 60 I HA 0.120 4.290 4.170 0.000 0.000 0.264 60 I C 0.773 176.956 176.117 0.110 0.000 1.204 60 I CA 0.555 61.920 61.300 0.110 0.000 1.485 60 I CB -0.948 37.106 38.000 0.090 0.000 1.103 60 I HN 0.280 nan 8.210 nan 0.000 0.446 61 A N -0.245 122.629 122.820 0.091 0.000 2.517 61 A HA 0.688 5.009 4.320 0.000 0.000 0.297 61 A C -0.832 176.751 177.584 -0.001 0.000 1.050 61 A CA -0.406 51.672 52.037 0.069 0.000 0.694 61 A CB 1.577 20.609 19.000 0.053 0.000 1.277 61 A HN 0.266 nan 8.150 nan 0.000 0.400 62 H N 1.488 120.579 119.070 0.034 0.000 3.012 62 H HA 0.492 5.048 4.556 0.000 0.000 0.367 62 H C -2.405 172.933 175.328 0.016 0.000 1.211 62 H CA -0.900 55.166 56.048 0.029 0.000 1.139 62 H CB 2.227 32.005 29.762 0.027 0.000 1.838 62 H HN 0.723 nan 8.280 nan 0.000 0.550 63 P HA 0.152 nan 4.420 nan 0.000 0.272 63 P C 0.628 177.977 177.300 0.081 0.000 1.223 63 P CA -0.211 62.936 63.100 0.079 0.000 0.784 63 P CB 1.055 32.793 31.700 0.064 0.000 0.923 64 I N -1.746 118.849 120.570 0.041 0.000 4.050 64 I HA 0.297 4.467 4.170 0.000 0.000 0.327 64 I C -0.358 175.766 176.117 0.013 0.000 1.473 64 I CA -0.673 60.642 61.300 0.025 0.000 1.124 64 I CB -0.197 37.811 38.000 0.013 0.000 1.129 64 I HN 0.224 nan 8.210 nan 0.000 0.428 65 N N -0.940 117.769 118.700 0.015 0.000 2.647 65 N HA 0.261 5.001 4.740 0.000 0.000 0.266 65 N C 0.256 175.774 175.510 0.012 0.000 1.373 65 N CA -0.315 52.741 53.050 0.009 0.000 0.807 65 N CB 1.487 39.975 38.487 0.003 0.000 1.513 65 N HN -0.144 nan 8.380 nan 0.000 0.505 66 S N -0.531 115.173 115.700 0.007 0.000 2.368 66 S HA -0.063 4.407 4.470 0.000 0.000 0.224 66 S C 0.178 174.784 174.600 0.010 0.000 1.029 66 S CA 0.995 59.199 58.200 0.008 0.000 0.988 66 S CB -0.660 62.542 63.200 0.003 0.000 0.838 66 S HN 0.660 nan 8.310 nan 0.000 0.462 70 Q N 1.600 121.414 119.800 0.023 0.000 2.119 70 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 70 Q C 1.531 177.543 176.000 0.021 0.000 0.972 70 Q CA 2.346 58.162 55.803 0.021 0.000 0.847 70 Q CB 0.018 28.765 28.738 0.015 0.000 0.903 70 Q HN 0.369 nan 8.270 nan 0.000 0.433 71 E N -0.056 120.156 120.200 0.019 0.000 2.077 71 E HA -0.159 4.191 4.350 0.000 0.000 0.193 71 E C 1.673 178.285 176.600 0.020 0.000 0.989 71 E CA 1.611 58.022 56.400 0.018 0.000 0.800 71 E CB -0.379 29.330 29.700 0.015 0.000 0.746 71 E HN 0.529 nan 8.360 nan 0.000 0.452 72 I N 0.488 121.071 120.570 0.021 0.000 2.179 72 I HA -0.304 3.867 4.170 0.000 0.000 0.242 72 I C 2.526 178.657 176.117 0.023 0.000 1.088 72 I CA 1.216 62.528 61.300 0.019 0.000 1.357 72 I CB -0.438 37.571 38.000 0.015 0.000 1.051 72 I HN 0.190 nan 8.210 nan 0.000 0.409 73 Q N 0.655 120.474 119.800 0.032 0.000 2.020 73 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 73 Q C 1.921 177.940 176.000 0.032 0.000 0.982 73 Q CA 1.694 57.520 55.803 0.039 0.000 0.838 73 Q CB -0.598 28.170 28.738 0.051 0.000 0.899 73 Q HN 0.505 nan 8.270 nan 0.000 0.423 74 D N 0.623 121.040 120.400 0.029 0.000 2.092 74 D HA -0.120 4.520 4.640 0.000 0.000 0.193 74 D C 1.788 178.106 176.300 0.030 0.000 0.994 74 D CA 1.657 55.674 54.000 0.029 0.000 0.828 74 D CB -0.274 40.541 40.800 0.024 0.000 0.963 74 D HN 0.267 nan 8.370 nan 0.000 0.450 75 A N 0.833 123.668 122.820 0.026 0.000 1.902 75 A HA -0.037 4.283 4.320 0.000 0.000 0.217 75 A C 1.598 179.202 177.584 0.033 0.000 1.181 75 A CA 0.686 52.739 52.037 0.026 0.000 0.623 75 A CB -0.474 18.538 19.000 0.021 0.000 0.818 75 A HN 0.104 nan 8.150 nan 0.000 0.443 79 V N 1.632 121.587 119.914 0.068 0.000 2.379 79 V HA -0.170 3.950 4.120 0.000 0.000 0.245 79 V C 1.964 178.094 176.094 0.060 0.000 1.044 79 V CA 2.042 64.373 62.300 0.051 0.000 1.036 79 V CB -0.566 31.284 31.823 0.045 0.000 0.664 79 V HN 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T CA -0.779 61.218 62.100 -0.172 0.000 1.035 83 T CB 1.224 69.956 68.868 -0.228 0.000 0.932 83 T HN -0.053 nan 8.240 nan 0.000 0.469 84 D N 0.000 120.321 120.400 -0.132 0.000 6.856 84 D HA 0.000 4.640 4.640 0.000 0.000 0.175 84 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 84 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683