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 3ofb_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 6 I N 0.911 121.480 120.570 -0.001 0.000 2.533 6 I HA 0.392 4.562 4.170 0.000 0.000 0.290 6 I C -0.169 175.948 176.117 -0.001 0.000 1.056 6 I CA -0.577 60.723 61.300 -0.001 0.000 1.057 6 I CB 1.919 39.918 38.000 -0.001 0.000 1.240 6 I HN -0.120 nan 8.210 nan 0.000 0.423 7 R N 6.219 126.719 120.500 -0.001 0.000 2.396 7 R HA 0.459 4.799 4.340 0.000 0.000 0.292 7 R C -0.444 175.856 176.300 -0.001 0.000 1.240 7 R CA -0.384 55.715 56.100 -0.001 0.000 1.270 7 R CB 0.252 30.552 30.300 0.000 0.000 1.108 7 R HN 0.618 nan 8.270 nan 0.000 0.573 8 I N -0.253 120.316 120.570 -0.002 0.000 2.270 8 I HA 0.241 4.411 4.170 0.000 0.000 0.300 8 I C -0.251 175.864 176.117 -0.003 0.000 1.186 8 I CA -0.464 60.835 61.300 -0.003 0.000 1.431 8 I CB 0.032 38.030 38.000 -0.003 0.000 1.485 8 I HN 0.168 nan 8.210 nan 0.000 0.650 9 R N 5.799 126.296 120.500 -0.004 0.000 2.413 9 R HA 0.263 4.603 4.340 0.000 0.000 0.333 9 R C -0.571 175.725 176.300 -0.007 0.000 1.074 9 R CA -0.092 56.007 56.100 -0.003 0.000 0.982 9 R CB 0.228 30.525 30.300 -0.004 0.000 0.981 9 R HN 0.684 nan 8.270 nan 0.000 0.452 10 L N 6.045 127.266 121.223 -0.002 0.000 2.356 10 L HA 0.130 4.470 4.340 0.000 0.000 0.282 10 L C 0.534 177.405 176.870 0.001 0.000 1.132 10 L CA -0.258 54.580 54.840 -0.004 0.000 0.923 10 L CB -0.094 41.966 42.059 0.002 0.000 1.278 10 L HN 0.440 nan 8.230 nan 0.000 0.436 11 K N 2.841 123.230 120.400 -0.019 0.000 2.156 11 K HA 0.977 5.297 4.320 0.000 0.000 0.250 11 K C -0.856 175.698 176.600 -0.078 0.000 0.955 11 K CA -0.562 55.709 56.287 -0.025 0.000 0.855 11 K CB 2.982 35.457 32.500 -0.043 0.000 1.101 11 K HN 0.348 nan 8.250 nan 0.000 0.434 12 A N 1.293 124.067 122.820 -0.076 0.000 2.515 12 A HA 0.522 4.842 4.320 0.000 0.000 0.292 12 A C -0.648 176.894 177.584 -0.070 0.000 1.065 12 A CA -0.889 51.053 52.037 -0.159 0.000 0.641 12 A CB 0.043 19.016 19.000 -0.045 0.000 1.306 12 A HN 0.631 nan 8.150 nan 0.000 0.441 13 F N -0.081 119.901 119.950 0.054 0.000 2.530 13 F HA 0.149 4.676 4.527 0.000 0.000 0.292 13 F C 0.124 175.921 175.800 -0.005 0.000 1.109 13 F CA 0.276 58.300 58.000 0.039 0.000 1.450 13 F CB 0.626 39.630 39.000 0.007 0.000 1.114 13 F HN 0.354 nan 8.300 nan 0.000 0.560 14 D N -0.633 119.839 120.400 0.121 0.000 2.425 14 D HA 0.135 4.775 4.640 0.000 0.000 0.240 14 D C 0.704 176.957 176.300 -0.079 0.000 1.080 14 D CA -0.203 53.734 54.000 -0.105 0.000 0.836 14 D CB 0.769 41.534 40.800 -0.058 0.000 1.125 14 D HN 0.125 nan 8.370 nan 0.000 0.525 15 H N 2.838 121.959 119.070 0.086 0.000 2.319 15 H HA -0.136 4.420 4.556 0.000 0.000 0.297 15 H C 1.479 176.809 175.328 0.004 0.000 1.097 15 H CA 1.006 57.059 56.048 0.008 0.000 1.285 15 H CB -0.129 29.598 29.762 -0.060 0.000 1.368 15 H HN 0.396 nan 8.280 nan 0.000 0.495 16 R N 0.141 120.673 120.500 0.054 0.000 2.198 16 R HA -0.169 4.171 4.340 0.000 0.000 0.258 16 R C 2.082 178.397 176.300 0.025 0.000 1.173 16 R CA 1.708 57.828 56.100 0.032 0.000 0.991 16 R CB -0.279 30.021 30.300 0.001 0.000 0.879 16 R HN 0.199 nan 8.270 nan 0.000 0.460 17 L N -0.147 121.089 121.223 0.021 0.000 2.349 17 L HA 0.192 4.532 4.340 0.000 0.000 0.200 17 L C 1.952 178.836 176.870 0.023 0.000 1.064 17 L CA 0.796 55.646 54.840 0.017 0.000 0.821 17 L CB -0.167 41.899 42.059 0.011 0.000 1.027 17 L HN 0.059 nan 8.230 nan 0.000 0.476 18 I N -0.422 120.171 120.570 0.037 0.000 2.530 18 I HA -0.267 3.903 4.170 0.000 0.000 0.257 18 I C 1.782 177.917 176.117 0.030 0.000 1.179 18 I CA 1.559 62.882 61.300 0.038 0.000 1.440 18 I CB 0.010 38.054 38.000 0.073 0.000 1.087 18 I HN 0.399 nan 8.210 nan 0.000 0.440 19 D N -0.131 120.289 120.400 0.033 0.000 2.277 19 D HA -0.170 4.470 4.640 0.000 0.000 0.209 19 D C 2.000 178.307 176.300 0.013 0.000 0.970 19 D CA 0.567 54.578 54.000 0.018 0.000 0.874 19 D CB 0.015 40.827 40.800 0.019 0.000 0.982 19 D HN 0.328 nan 8.370 nan 0.000 0.504 20 Q N 0.423 120.232 119.800 0.016 0.000 2.170 20 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 20 Q C 1.759 177.763 176.000 0.006 0.000 0.976 20 Q CA 1.211 57.020 55.803 0.010 0.000 0.858 20 Q CB 0.031 28.776 28.738 0.010 0.000 0.907 20 Q HN 0.264 nan 8.270 nan 0.000 0.433 21 A N -0.124 122.700 122.820 0.006 0.000 1.872 21 A HA -0.103 4.217 4.320 0.000 0.000 0.214 21 A C 2.228 179.813 177.584 0.002 0.000 1.187 21 A CA 1.774 53.813 52.037 0.003 0.000 0.614 21 A CB -0.842 18.159 19.000 0.001 0.000 0.826 21 A HN 0.452 nan 8.150 nan 0.000 0.442 22 T N 0.600 115.156 114.554 0.003 0.000 2.881 22 T HA 0.007 4.357 4.350 0.000 0.000 0.270 22 T C 2.060 176.760 174.700 0.001 0.000 1.068 22 T CA 1.319 63.420 62.100 0.001 0.000 1.131 22 T CB -0.393 68.475 68.868 0.001 0.000 0.871 22 T HN 0.578 nan 8.240 nan 0.000 0.479 23 A N 2.060 124.881 122.820 0.001 0.000 1.825 23 A HA -0.100 4.220 4.320 0.000 0.000 0.214 23 A C 2.340 179.925 177.584 0.001 0.000 1.206 23 A CA 1.105 53.142 52.037 0.001 0.000 0.609 23 A CB -0.495 18.506 19.000 0.002 0.000 0.851 23 A HN 0.328 nan 8.150 nan 0.000 0.445 24 E N -0.162 120.038 120.200 0.001 0.000 2.150 24 E HA -0.087 4.263 4.350 0.000 0.000 0.193 24 E C 1.218 177.818 176.600 -0.000 0.000 0.985 24 E CA 0.810 57.211 56.400 0.001 0.000 0.814 24 E CB -0.226 29.475 29.700 0.001 0.000 0.752 24 E HN 0.700 nan 8.360 nan 0.000 0.466 25 I N 0.899 121.469 120.570 -0.000 0.000 3.780 25 I HA -0.029 4.141 4.170 0.000 0.000 0.312 25 I C 1.099 177.215 176.117 -0.001 0.000 1.377 25 I CA 0.002 61.301 61.300 -0.001 0.000 1.224 25 I CB 0.334 38.333 38.000 -0.001 0.000 1.110 25 I HN -0.168 nan 8.210 nan 0.000 0.418 26 V N -0.598 119.315 119.914 -0.001 0.000 3.180 26 V HA 0.078 4.198 4.120 0.000 0.000 0.246 26 V C 1.597 177.690 176.094 -0.001 0.000 1.545 26 V CA 0.208 62.508 62.300 -0.001 0.000 1.138 26 V CB 0.540 32.362 31.823 -0.001 0.000 0.978 26 V HN 0.247 nan 8.190 nan 0.000 0.437 27 E N 0.169 120.368 120.200 -0.001 0.000 2.445 27 E HA 0.084 4.434 4.350 0.000 0.000 0.189 27 E C 1.421 178.021 176.600 -0.000 0.000 1.069 27 E CA 0.653 57.053 56.400 -0.001 0.000 0.871 27 E CB 0.794 30.493 29.700 -0.000 0.000 0.991 27 E HN 0.515 nan 8.360 nan 0.000 0.481 28 T N -1.762 112.792 114.554 -0.001 0.000 3.010 28 T HA 0.288 4.638 4.350 0.000 0.000 0.252 28 T C 1.421 176.121 174.700 -0.001 0.000 0.963 28 T CA 0.659 62.759 62.100 -0.001 0.000 0.952 28 T CB 0.402 69.269 68.868 -0.001 0.000 1.182 28 T HN 0.144 nan 8.240 nan 0.000 0.495 29 A N 1.035 123.855 122.820 -0.001 0.000 1.993 29 A HA 0.345 4.665 4.320 0.000 0.000 0.207 29 A C 2.091 179.675 177.584 -0.001 0.000 1.224 29 A CA 0.536 52.572 52.037 -0.001 0.000 0.749 29 A CB -0.231 18.768 19.000 -0.001 0.000 0.884 29 A HN 0.285 nan 8.150 nan 0.000 0.467 30 K N 0.632 121.032 120.400 -0.001 0.000 2.366 30 K HA -0.012 4.308 4.320 0.000 0.000 0.198 30 K C 1.857 178.457 176.600 -0.001 0.000 1.044 30 K CA 0.625 56.912 56.287 -0.001 0.000 0.973 30 K CB -0.219 32.281 32.500 -0.001 0.000 0.767 30 K HN 0.460 nan 8.250 nan 0.000 0.475 31 R N 0.747 121.247 120.500 -0.001 0.000 2.107 31 R HA -0.070 4.270 4.340 0.000 0.000 0.223 31 R C 0.393 176.692 176.300 -0.001 0.000 1.138 31 R CA 1.609 57.709 56.100 -0.001 0.000 0.900 31 R CB -0.920 29.379 30.300 -0.000 0.000 0.814 31 R HN 0.117 nan 8.270 nan 0.000 0.437 32 T N 0.085 114.639 114.554 -0.001 0.000 2.829 32 T HA 0.257 4.607 4.350 0.000 0.000 0.293 32 T C -0.094 174.605 174.700 -0.001 0.000 0.970 32 T CA 0.817 62.917 62.100 -0.000 0.000 1.168 32 T CB -0.023 68.845 68.868 -0.000 0.000 0.911 32 T HN 0.685 nan 8.240 nan 0.000 0.535 33 G N 3.865 112.665 108.800 -0.000 0.000 3.038 33 G HA2 0.111 4.071 3.960 0.000 0.000 0.241 33 G HA3 0.111 4.071 3.960 0.000 0.000 0.241 33 G C 0.274 175.174 174.900 -0.000 0.000 0.968 33 G CA -0.315 44.785 45.100 -0.000 0.000 0.949 33 G HN 1.573 nan 8.290 nan 0.000 0.394 34 A N 2.068 124.888 122.820 -0.000 0.000 3.125 34 A HA 0.390 4.710 4.320 0.000 0.000 0.272 34 A C 1.599 179.183 177.584 -0.000 0.000 1.976 34 A CA 1.590 53.627 52.037 -0.000 0.000 1.502 34 A CB 0.039 19.039 19.000 -0.000 0.000 0.959 34 A HN 1.029 nan 8.150 nan 0.000 0.608 35 Q N 1.027 120.826 119.800 -0.001 0.000 1.864 35 Q HA 0.056 4.396 4.340 0.000 0.000 0.219 35 Q C 0.429 176.429 176.000 -0.001 0.000 0.975 35 Q CA 1.724 57.526 55.803 -0.000 0.000 0.862 35 Q CB -0.384 28.354 28.738 -0.000 0.000 0.913 35 Q HN 0.957 nan 8.270 nan 0.000 0.431 36 V N 1.446 121.360 119.914 -0.001 0.000 4.056 36 V HA -0.226 3.894 4.120 0.000 0.000 0.459 36 V C 0.345 176.439 176.094 -0.001 0.000 0.682 36 V CA 1.059 63.359 62.300 -0.001 0.000 1.872 36 V CB -1.109 30.714 31.823 -0.001 0.000 2.268 36 V HN 0.551 nan 8.190 nan 0.000 0.494 37 R N 2.586 123.085 120.500 -0.000 0.000 2.476 37 R HA 0.484 4.824 4.340 0.000 0.000 0.276 37 R C 0.824 177.124 176.300 -0.000 0.000 0.941 37 R CA 1.090 57.190 56.100 -0.000 0.000 1.088 37 R CB 0.963 31.263 30.300 0.000 0.000 1.216 37 R HN 2.398 nan 8.270 nan 0.000 0.533 38 G N 1.938 110.737 108.800 -0.001 0.000 3.137 38 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 38 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 38 G C -2.610 172.289 174.900 -0.001 0.000 0.988 38 G CA -0.397 44.703 45.100 -0.001 0.000 0.789 38 G HN 0.133 nan 8.290 nan 0.000 0.544 39 P HA 0.396 nan 4.420 nan 0.000 0.271 39 P C -0.232 177.068 177.300 -0.001 0.000 1.226 39 P CA 0.019 63.118 63.100 -0.001 0.000 0.765 39 P CB 0.900 32.598 31.700 -0.003 0.000 0.835 40 I N 7.337 127.909 120.570 0.003 0.000 2.406 40 I HA 0.261 4.431 4.170 0.000 0.000 0.290 40 I C -1.082 175.042 176.117 0.012 0.000 0.999 40 I CA -2.629 58.674 61.300 0.005 0.000 1.124 40 I CB 1.994 39.998 38.000 0.006 0.000 1.289 40 I HN 0.219 nan 8.210 nan 0.000 0.441 41 P HA -0.057 nan 4.420 nan 0.000 0.210 41 P C -0.197 177.135 177.300 0.052 0.000 1.191 41 P CA 0.781 63.897 63.100 0.027 0.000 0.917 41 P CB 0.331 32.040 31.700 0.015 0.000 0.778 42 L N -3.178 118.071 121.223 0.043 0.000 0.585 42 L HA -0.101 4.239 4.340 0.000 0.000 0.356 42 L C -2.248 174.661 176.870 0.065 0.000 0.963 42 L CA -0.112 54.755 54.840 0.044 0.000 1.223 42 L CB -2.668 39.413 42.059 0.038 0.000 0.011 42 L HN 0.176 nan 8.230 nan 0.000 0.091 43 P HA 0.165 nan 4.420 nan 0.000 0.269 43 P C -0.037 177.277 177.300 0.022 0.000 1.215 43 P CA -0.214 62.909 63.100 0.038 0.000 0.780 43 P CB 0.341 32.051 31.700 0.017 0.000 0.898 44 T N 1.828 116.361 114.554 -0.034 0.000 3.568 44 T HA 0.136 4.486 4.350 0.000 0.000 0.406 44 T C 1.332 175.962 174.700 -0.117 0.000 1.191 44 T CA -0.036 61.918 62.100 -0.243 0.000 1.041 44 T CB 0.261 68.834 68.868 -0.493 0.000 1.593 44 T HN 0.469 nan 8.240 nan 0.000 0.529 45 R N -0.446 119.985 120.500 -0.116 0.000 2.580 45 R HA 0.097 4.437 4.340 0.000 0.000 0.285 45 R C -0.416 175.885 176.300 0.002 0.000 0.947 45 R CA -0.147 55.939 56.100 -0.023 0.000 1.102 45 R CB 0.291 30.604 30.300 0.023 0.000 1.696 45 R HN 0.681 nan 8.270 nan 0.000 0.506 46 K N 2.846 123.239 120.400 -0.012 0.000 4.776 46 K HA -0.186 4.134 4.320 0.000 0.000 0.268 46 K C -0.773 175.857 176.600 0.051 0.000 0.676 46 K CA 0.823 57.128 56.287 0.029 0.000 0.675 46 K CB -0.496 32.017 32.500 0.022 0.000 2.142 46 K HN -0.009 nan 8.250 nan 0.000 0.376 47 E N 3.535 123.788 120.200 0.088 0.000 2.463 47 E HA -0.075 4.275 4.350 0.000 0.000 0.248 47 E C 0.277 176.948 176.600 0.118 0.000 1.106 47 E CA 0.403 56.865 56.400 0.103 0.000 0.946 47 E CB 0.169 29.988 29.700 0.199 0.000 0.971 47 E HN 0.529 nan 8.360 nan 0.000 0.478 48 R N 2.082 122.566 120.500 -0.026 0.000 2.570 48 R HA 0.387 4.727 4.340 0.000 0.000 0.277 48 R C -0.332 175.854 176.300 -0.191 0.000 1.039 48 R CA 0.218 56.288 56.100 -0.051 0.000 1.065 48 R CB 0.192 30.435 30.300 -0.094 0.000 0.964 48 R HN 0.243 nan 8.270 nan 0.000 0.428 49 F N 0.507 120.487 119.950 0.050 0.000 2.604 49 F HA 0.334 4.861 4.527 0.000 0.000 0.316 49 F C -0.648 175.219 175.800 0.111 0.000 1.136 49 F CA -0.412 57.641 58.000 0.087 0.000 0.989 49 F CB 2.881 41.949 39.000 0.114 0.000 1.258 49 F HN 0.797 nan 8.300 nan 0.000 0.451 50 T N 1.403 116.149 114.554 0.319 0.000 3.105 50 T HA 0.721 5.071 4.350 0.000 0.000 0.321 50 T C -1.542 173.290 174.700 0.219 0.000 1.135 50 T CA -0.723 61.496 62.100 0.199 0.000 1.053 50 T CB 1.172 70.077 68.868 0.062 0.000 1.133 50 T HN 0.957 nan 8.240 nan 0.000 0.463 51 V N 2.012 122.059 119.914 0.221 0.000 2.925 51 V HA 0.769 4.889 4.120 0.000 0.000 0.311 51 V C -0.220 175.946 176.094 0.119 0.000 1.104 51 V CA -1.395 61.013 62.300 0.180 0.000 0.954 51 V CB 1.582 33.532 31.823 0.211 0.000 1.022 51 V HN 1.111 nan 8.190 nan 0.000 0.427 52 L N 2.592 123.864 121.223 0.081 0.000 2.499 52 L HA 0.237 4.577 4.340 0.000 0.000 0.281 52 L C 1.220 178.126 176.870 0.060 0.000 1.234 52 L CA 0.762 55.634 54.840 0.052 0.000 0.839 52 L CB 0.810 42.892 42.059 0.038 0.000 1.104 52 L HN 0.862 nan 8.230 nan 0.000 0.500 53 I N -0.372 120.223 120.570 0.041 0.000 3.300 53 I HA 0.026 4.196 4.170 0.000 0.000 0.279 53 I C 1.180 177.320 176.117 0.038 0.000 1.172 53 I CA 0.243 61.570 61.300 0.044 0.000 1.431 53 I CB 0.749 38.766 38.000 0.030 0.000 1.240 53 I HN 0.585 nan 8.210 nan 0.000 0.453 54 S N 2.211 117.928 115.700 0.028 0.000 2.548 54 S HA 0.217 4.687 4.470 0.000 0.000 0.277 54 S C -1.150 173.480 174.600 0.050 0.000 1.315 54 S CA -1.225 56.994 58.200 0.032 0.000 1.050 54 S CB 0.809 64.020 63.200 0.017 0.000 0.918 54 S HN 0.202 nan 8.310 nan 0.000 0.497 55 P HA -0.041 nan 4.420 nan 0.000 0.229 55 P C -0.208 177.182 177.300 0.151 0.000 1.150 55 P CA 1.085 64.234 63.100 0.082 0.000 0.765 55 P CB -0.179 31.560 31.700 0.066 0.000 0.783 56 H N -2.155 116.921 119.070 0.010 0.000 3.151 56 H HA 0.319 4.875 4.556 0.000 0.000 0.333 56 H C -0.069 175.264 175.328 0.008 0.000 1.093 56 H CA -0.396 55.657 56.048 0.008 0.000 1.342 56 H CB 0.533 30.299 29.762 0.006 0.000 1.983 56 H HN -0.159 nan 8.280 nan 0.000 0.503 57 V N 3.839 123.483 119.914 -0.450 0.000 0.855 57 V HA -0.404 3.716 4.120 0.000 0.000 0.100 57 V C -0.050 175.953 176.094 -0.151 0.000 0.982 57 V CA 1.936 64.030 62.300 -0.343 0.000 3.011 57 V CB -0.492 31.046 31.823 -0.475 0.000 0.429 57 V HN 1.338 nan 8.190 nan 0.000 0.116 58 N N -1.046 117.585 118.700 -0.115 0.000 2.708 58 N HA -0.188 4.552 4.740 0.000 0.000 0.255 58 N C 0.359 175.844 175.510 -0.041 0.000 1.046 58 N CA 1.392 54.407 53.050 -0.060 0.000 0.715 58 N CB -0.844 37.619 38.487 -0.040 0.000 0.895 58 N HN 0.879 nan 8.380 nan 0.000 0.545 59 K N -1.177 119.198 120.400 -0.041 0.000 2.228 59 K HA 0.036 4.356 4.320 0.000 0.000 0.202 59 K C 0.248 176.837 176.600 -0.019 0.000 1.051 59 K CA 0.982 57.253 56.287 -0.026 0.000 0.960 59 K CB 0.112 32.596 32.500 -0.026 0.000 0.743 59 K HN 0.217 nan 8.250 nan 0.000 0.458 60 D N 0.557 120.944 120.400 -0.021 0.000 2.745 60 D HA 0.285 4.925 4.640 0.000 0.000 0.229 60 D C 0.068 176.358 176.300 -0.017 0.000 1.088 60 D CA 0.272 54.262 54.000 -0.018 0.000 1.054 60 D CB 0.258 41.048 40.800 -0.017 0.000 1.132 60 D HN 0.442 nan 8.370 nan 0.000 0.464 61 A N 1.040 123.850 122.820 -0.016 0.000 1.497 61 A HA 0.482 4.802 4.320 0.000 0.000 0.153 61 A C -0.441 177.131 177.584 -0.021 0.000 1.527 61 A CA -0.554 51.472 52.037 -0.018 0.000 2.655 61 A CB 0.586 19.578 19.000 -0.013 0.000 2.828 61 A HN 0.244 nan 8.150 nan 0.000 1.298 62 R N -0.554 119.938 120.500 -0.014 0.000 1.024 62 R HA -0.101 4.239 4.340 0.000 0.000 0.429 62 R C -1.828 174.442 176.300 -0.050 0.000 1.365 62 R CA 0.753 56.846 56.100 -0.012 0.000 1.302 62 R CB -0.846 29.451 30.300 -0.005 0.000 3.631 62 R HN 0.686 nan 8.270 nan 0.000 0.508 63 D N 1.530 121.888 120.400 -0.069 0.000 2.278 63 D HA 0.193 4.833 4.640 0.000 0.000 0.245 63 D C -0.543 175.496 176.300 -0.434 0.000 1.052 63 D CA -0.371 53.480 54.000 -0.248 0.000 0.834 63 D CB 1.098 41.756 40.800 -0.237 0.000 1.194 63 D HN 0.201 nan 8.370 nan 0.000 0.481 64 Q N 2.432 121.935 119.800 -0.496 0.000 2.245 64 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 64 Q C -0.851 174.803 176.000 -0.577 0.000 0.942 64 Q CA -0.566 55.020 55.803 -0.363 0.000 0.896 64 Q CB 1.797 30.439 28.738 -0.159 0.000 1.272 64 Q HN 0.488 nan 8.270 nan 0.000 0.442 65 Y N -0.509 119.835 120.300 0.074 0.000 2.605 65 Y HA 0.462 5.012 4.550 0.000 0.000 0.343 65 Y C -0.082 175.869 175.900 0.086 0.000 1.036 65 Y CA -0.987 57.146 58.100 0.056 0.000 1.065 65 Y CB 2.438 40.908 38.460 0.016 0.000 1.288 65 Y HN 0.631 nan 8.280 nan 0.000 0.481 66 E N 2.173 122.505 120.200 0.220 0.000 2.340 66 E HA 0.680 5.030 4.350 0.000 0.000 0.273 66 E C -1.850 174.788 176.600 0.063 0.000 0.891 66 E CA -0.853 55.629 56.400 0.137 0.000 0.757 66 E CB 2.104 31.862 29.700 0.095 0.000 1.231 66 E HN 0.665 nan 8.360 nan 0.000 0.439 67 I N 1.684 122.281 120.570 0.044 0.000 2.595 67 I HA 0.364 4.534 4.170 0.000 0.000 0.276 67 I C -0.408 175.734 176.117 0.042 0.000 1.109 67 I CA -0.967 60.291 61.300 -0.070 0.000 1.084 67 I CB 1.102 38.953 38.000 -0.249 0.000 1.206 67 I HN 0.384 nan 8.210 nan 0.000 0.486 68 R N 2.503 123.065 120.500 0.103 0.000 2.351 68 R HA 0.311 4.651 4.340 0.000 0.000 0.321 68 R C -0.612 175.826 176.300 0.230 0.000 1.182 68 R CA -0.302 55.870 56.100 0.119 0.000 1.011 68 R CB -0.448 29.971 30.300 0.198 0.000 1.048 68 R HN 0.449 nan 8.270 nan 0.000 0.490 69 T N 3.626 118.298 114.554 0.197 0.000 3.414 69 T HA 0.098 4.448 4.350 0.000 0.000 0.304 69 T C 0.198 174.920 174.700 0.038 0.000 1.241 69 T CA -0.458 61.772 62.100 0.218 0.000 1.076 69 T CB -0.202 68.800 68.868 0.223 0.000 1.134 69 T HN 0.444 nan 8.240 nan 0.000 0.759 70 H N 1.518 120.675 119.070 0.144 0.000 2.307 70 H HA 0.626 5.182 4.556 0.000 0.000 0.349 70 H C -0.111 175.242 175.328 0.041 0.000 1.754 70 H CA -0.475 55.631 56.048 0.097 0.000 1.431 70 H CB 0.832 30.675 29.762 0.136 0.000 1.666 70 H HN 0.323 nan 8.280 nan 0.000 0.582 71 L N -0.248 121.100 121.223 0.209 0.000 2.710 71 L HA 0.351 4.691 4.340 0.000 0.000 0.260 71 L C -1.250 175.661 176.870 0.068 0.000 0.993 71 L CA -0.582 54.315 54.840 0.095 0.000 0.877 71 L CB 1.693 43.789 42.059 0.062 0.000 1.461 71 L HN 0.535 nan 8.230 nan 0.000 0.413 72 R N 2.247 122.769 120.500 0.037 0.000 3.003 72 R HA 0.678 5.018 4.340 0.000 0.000 0.251 72 R C -0.597 175.711 176.300 0.014 0.000 1.265 72 R CA -0.489 55.624 56.100 0.021 0.000 1.026 72 R CB 0.857 31.165 30.300 0.014 0.000 1.307 72 R HN 0.777 nan 8.270 nan 0.000 0.475 73 L N -0.746 120.482 121.223 0.008 0.000 2.627 73 L HA 0.095 4.435 4.340 0.000 0.000 0.253 73 L C 0.920 177.791 176.870 0.003 0.000 1.042 73 L CA 0.211 55.054 54.840 0.005 0.000 1.110 73 L CB 0.170 42.233 42.059 0.006 0.000 2.151 73 L HN 0.402 nan 8.230 nan 0.000 0.539 74 V N -0.537 119.378 119.914 0.002 0.000 0.657 74 V HA -0.441 3.679 4.120 0.000 0.000 0.092 74 V C 0.138 176.232 176.094 0.001 0.000 1.242 74 V CA 2.138 64.438 62.300 0.001 0.000 3.205 74 V CB -0.941 30.882 31.823 0.000 0.000 0.430 74 V HN 0.809 nan 8.190 nan 0.000 0.421 75 D N -0.609 119.791 120.400 0.000 0.000 8.797 75 D HA -0.086 4.554 4.640 0.000 0.000 0.267 75 D C -1.008 175.292 176.300 -0.000 0.000 2.451 75 D CA 1.067 55.067 54.000 0.000 0.000 2.310 75 D CB -0.458 40.342 40.800 0.001 0.000 0.927 75 D HN 0.637 nan 8.370 nan 0.000 0.634 76 I N 2.413 122.983 120.570 -0.000 0.000 2.846 76 I HA 0.418 4.588 4.170 0.000 0.000 0.307 76 I C 1.311 177.428 176.117 -0.000 0.000 1.053 76 I CA -0.952 60.348 61.300 -0.000 0.000 1.050 76 I CB 2.257 40.257 38.000 -0.001 0.000 1.239 76 I HN 0.228 nan 8.210 nan 0.000 0.439 77 V N 1.287 121.201 119.914 -0.000 0.000 3.250 77 V HA 0.121 4.241 4.120 0.000 0.000 0.240 77 V C 0.195 176.289 176.094 -0.000 0.000 1.275 77 V CA 0.348 62.648 62.300 -0.000 0.000 1.206 77 V CB 0.191 32.014 31.823 -0.000 0.000 0.976 77 V HN 0.600 nan 8.190 nan 0.000 0.467 78 E N 2.041 122.241 120.200 -0.000 0.000 2.129 78 E HA 0.237 4.587 4.350 0.000 0.000 0.283 78 E C -2.284 174.316 176.600 -0.000 0.000 1.080 78 E CA -2.263 54.137 56.400 -0.000 0.000 0.867 78 E CB 1.073 30.772 29.700 -0.000 0.000 1.056 78 E HN 0.235 nan 8.360 nan 0.000 0.404 79 P HA 0.006 nan 4.420 nan 0.000 0.269 79 P C -0.835 176.464 177.300 -0.000 0.000 1.601 79 P CA -0.009 63.090 63.100 -0.000 0.000 0.831 79 P CB -0.430 31.269 31.700 -0.000 0.000 1.688 80 T N -3.059 111.495 114.554 -0.000 0.000 2.761 80 T HA 0.141 4.491 4.350 0.000 0.000 0.296 80 T C 1.275 175.974 174.700 -0.001 0.000 0.934 80 T CA -0.632 61.468 62.100 -0.000 0.000 1.091 80 T CB 1.428 70.295 68.868 -0.000 0.000 0.896 80 T HN 0.055 nan 8.240 nan 0.000 0.515 81 E N 2.727 122.927 120.200 -0.001 0.000 2.095 81 E HA -0.251 4.099 4.350 0.000 0.000 0.212 81 E C 1.257 177.857 176.600 -0.001 0.000 1.044 81 E CA 1.847 58.246 56.400 -0.001 0.000 0.857 81 E CB -0.148 29.551 29.700 -0.001 0.000 0.764 81 E HN 0.843 nan 8.360 nan 0.000 0.462 82 K N 0.013 120.413 120.400 -0.001 0.000 3.120 82 K HA 0.052 4.372 4.320 0.000 0.000 0.275 82 K C 0.605 177.205 176.600 -0.001 0.000 0.914 82 K CA 0.583 56.870 56.287 -0.001 0.000 1.125 82 K CB -0.098 32.402 32.500 -0.001 0.000 1.053 82 K HN -0.034 nan 8.250 nan 0.000 0.450 83 T N -2.848 111.706 114.554 -0.001 0.000 3.356 83 T HA -0.012 4.338 4.350 0.000 0.000 0.268 83 T C 0.751 175.450 174.700 -0.001 0.000 0.851 83 T CA 0.302 62.401 62.100 -0.001 0.000 0.801 83 T CB -0.259 68.609 68.868 -0.001 0.000 1.240 83 T HN 0.139 nan 8.240 nan 0.000 0.747 84 V N -0.243 119.671 119.914 -0.001 0.000 3.355 84 V HA 0.419 4.539 4.120 0.000 0.000 0.210 84 V C 1.806 177.900 176.094 -0.001 0.000 1.157 84 V CA 0.994 63.294 62.300 -0.001 0.000 1.336 84 V CB -0.861 30.961 31.823 -0.001 0.000 1.317 84 V HN 0.097 nan 8.190 nan 0.000 0.503 85 D N 1.699 122.099 120.400 -0.001 0.000 2.265 85 D HA -0.047 4.593 4.640 0.000 0.000 0.208 85 D C 1.218 177.517 176.300 -0.001 0.000 0.977 85 D CA 1.578 55.578 54.000 -0.001 0.000 0.871 85 D CB -0.173 40.627 40.800 -0.001 0.000 0.925 85 D HN 0.701 nan 8.370 nan 0.000 0.485 86 A N 0.010 122.829 122.820 -0.001 0.000 3.282 86 A HA 0.361 4.681 4.320 0.000 0.000 0.287 86 A C 0.743 178.326 177.584 -0.001 0.000 1.366 86 A CA -0.268 51.768 52.037 -0.001 0.000 1.069 86 A CB -0.037 18.962 19.000 -0.001 0.000 1.109 86 A HN 0.281 nan 8.150 nan 0.000 0.638 87 L N -2.029 119.194 121.223 -0.001 0.000 3.756 87 L HA 0.157 4.497 4.340 0.000 0.000 0.396 87 L C 1.554 178.423 176.870 -0.002 0.000 0.950 87 L CA 0.613 55.453 54.840 -0.001 0.000 1.666 87 L CB -0.729 41.329 42.059 -0.001 0.000 2.391 87 L HN 0.559 nan 8.230 nan 0.000 0.600 88 M N -0.169 119.430 119.600 -0.002 0.000 2.296 88 M HA -0.102 4.378 4.480 0.000 0.000 0.265 88 M C 1.475 177.774 176.300 -0.002 0.000 1.064 88 M CA 1.412 56.711 55.300 -0.002 0.000 1.109 88 M CB -0.128 32.471 32.600 -0.002 0.000 1.396 88 M HN 0.072 nan 8.290 nan 0.000 0.430 89 R N 0.441 120.940 120.500 -0.002 0.000 2.555 89 R HA 0.196 4.536 4.340 0.000 0.000 0.272 89 R C -0.144 176.155 176.300 -0.002 0.000 1.089 89 R CA 0.071 56.169 56.100 -0.002 0.000 1.126 89 R CB 0.094 30.393 30.300 -0.001 0.000 1.250 89 R HN 0.290 nan 8.270 nan 0.000 0.551 90 L N 1.349 122.570 121.223 -0.002 0.000 2.745 90 L HA 0.197 4.537 4.340 0.000 0.000 0.296 90 L C -1.484 175.384 176.870 -0.002 0.000 1.362 90 L CA -0.413 54.425 54.840 -0.002 0.000 0.724 90 L CB 0.863 42.921 42.059 -0.002 0.000 1.069 90 L HN 0.078 nan 8.230 nan 0.000 0.535 91 D N 1.044 121.442 120.400 -0.003 0.000 2.518 91 D HA 0.181 4.821 4.640 0.000 0.000 0.230 91 D C 0.869 177.167 176.300 -0.004 0.000 1.138 91 D CA -0.517 53.480 54.000 -0.004 0.000 0.964 91 D CB 0.787 41.584 40.800 -0.004 0.000 1.011 91 D HN 0.220 nan 8.370 nan 0.000 0.517 92 L N -1.930 119.291 121.223 -0.003 0.000 2.948 92 L HA 0.489 4.829 4.340 0.000 0.000 0.259 92 L C 0.888 177.756 176.870 -0.003 0.000 1.136 92 L CA -0.290 54.548 54.840 -0.003 0.000 0.959 92 L CB -1.105 40.953 42.059 -0.002 0.000 1.370 92 L HN 0.187 nan 8.230 nan 0.000 0.552 93 A N 2.287 125.105 122.820 -0.003 0.000 2.901 93 A HA 0.535 4.855 4.320 0.000 0.000 0.289 93 A C 1.036 178.618 177.584 -0.005 0.000 1.779 93 A CA 0.644 52.680 52.037 -0.003 0.000 1.352 93 A CB -0.972 18.026 19.000 -0.003 0.000 1.008 93 A HN 0.566 nan 8.150 nan 0.000 0.596 94 A N 1.326 124.144 122.820 -0.004 0.000 2.257 94 A HA 0.784 5.104 4.320 0.000 0.000 0.290 94 A C 1.621 179.203 177.584 -0.004 0.000 1.201 94 A CA 0.336 52.370 52.037 -0.005 0.000 0.863 94 A CB -0.015 18.983 19.000 -0.003 0.000 1.256 94 A HN 2.346 nan 8.150 nan 0.000 0.506 95 G N -2.394 106.403 108.800 -0.005 0.000 2.729 95 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 95 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 95 G C 0.663 175.557 174.900 -0.010 0.000 1.252 95 G CA 0.886 45.985 45.100 -0.002 0.000 0.751 95 G HN 2.205 nan 8.290 nan 0.000 0.527 96 V N -1.033 118.870 119.914 -0.017 0.000 3.302 96 V HA 0.800 4.920 4.120 0.000 0.000 0.316 96 V C 0.038 176.106 176.094 -0.043 0.000 1.111 96 V CA -0.350 61.928 62.300 -0.036 0.000 1.029 96 V CB 1.778 33.584 31.823 -0.028 0.000 1.170 96 V HN 0.390 nan 8.190 nan 0.000 0.452 97 D N 0.119 120.481 120.400 -0.064 0.000 2.198 97 D HA 0.490 5.130 4.640 0.000 0.000 0.245 97 D C -0.911 175.365 176.300 -0.040 0.000 1.079 97 D CA -0.192 53.773 54.000 -0.058 0.000 0.854 97 D CB 1.775 42.523 40.800 -0.087 0.000 1.148 97 D HN 0.484 nan 8.370 nan 0.000 0.456 98 V N 4.828 124.725 119.914 -0.029 0.000 2.383 98 V HA 0.206 4.326 4.120 0.000 0.000 0.264 98 V C 0.134 176.218 176.094 -0.017 0.000 1.001 98 V CA -0.809 61.479 62.300 -0.020 0.000 0.828 98 V CB 0.799 32.614 31.823 -0.014 0.000 1.069 98 V HN 0.554 nan 8.190 nan 0.000 0.451 99 Q N 3.488 123.277 119.800 -0.018 0.000 2.259 99 Q HA 0.640 4.980 4.340 0.000 0.000 0.249 99 Q C -1.099 174.896 176.000 -0.009 0.000 0.914 99 Q CA -0.425 55.370 55.803 -0.013 0.000 0.904 99 Q CB 1.640 30.369 28.738 -0.015 0.000 1.213 99 Q HN 0.699 nan 8.270 nan 0.000 0.428 100 I N 1.846 122.412 120.570 -0.007 0.000 2.441 100 I HA 0.411 4.581 4.170 0.000 0.000 0.295 100 I C -0.443 175.671 176.117 -0.004 0.000 0.994 100 I CA -0.571 60.726 61.300 -0.005 0.000 1.144 100 I CB 2.089 40.087 38.000 -0.004 0.000 1.314 100 I HN 0.495 nan 8.210 nan 0.000 0.445 101 S N 6.014 121.712 115.700 -0.003 0.000 2.537 101 S HA 0.775 5.245 4.470 0.000 0.000 0.271 101 S C -1.237 173.362 174.600 -0.001 0.000 1.148 101 S CA -0.471 57.728 58.200 -0.002 0.000 0.868 101 S CB 2.233 65.431 63.200 -0.002 0.000 1.115 101 S HN 0.501 nan 8.310 nan 0.000 0.461 102 L N 0.000 121.223 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502