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 2gtc_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTTTSGIQG KEIIEYIDIV NGEAIXGANI VRDLFASVRD VVGGRAGSYE DATA SEQUENCE SKLKEARDIA XDEXKELAKQ KGANAIVGVD VDYEVVRDGX LXVAVSGTAV DATA SEQUENCE RI 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.112 176.117 -0.008 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 2 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 3 V N 1.574 121.486 119.914 -0.004 0.000 2.604 3 V HA 0.958 5.078 4.120 0.001 0.000 0.305 3 V C -0.575 175.519 176.094 0.000 0.000 1.043 3 V CA -0.290 62.008 62.300 -0.002 0.000 0.888 3 V CB 1.799 33.621 31.823 -0.001 0.000 0.995 3 V HN 0.834 nan 8.190 nan 0.000 0.429 4 T N 1.934 116.489 114.554 0.001 0.000 2.993 4 T HA 0.453 4.804 4.350 0.001 0.000 0.312 4 T C 0.791 175.495 174.700 0.006 0.000 1.115 4 T CA 0.391 62.494 62.100 0.004 0.000 1.027 4 T CB 1.861 70.731 68.868 0.004 0.000 1.116 4 T HN 1.292 nan 8.240 nan 0.000 0.464 5 T N 0.630 115.189 114.554 0.008 0.000 3.113 5 T HA 0.143 4.493 4.350 0.001 0.000 0.256 5 T C 1.132 175.839 174.700 0.011 0.000 1.131 5 T CA 0.725 62.830 62.100 0.009 0.000 1.074 5 T CB -0.659 68.215 68.868 0.010 0.000 0.944 5 T HN 0.809 nan 8.240 nan 0.000 0.516 6 T N 0.463 115.024 114.554 0.012 0.000 2.868 6 T HA 0.331 4.682 4.350 0.001 0.000 0.292 6 T C 1.489 176.200 174.700 0.018 0.000 1.028 6 T CA -0.107 62.002 62.100 0.014 0.000 1.059 6 T CB 1.341 70.216 68.868 0.012 0.000 0.991 6 T HN 0.240 nan 8.240 nan 0.000 0.531 7 S N 0.379 116.093 115.700 0.022 0.000 2.522 7 S HA 0.346 4.816 4.470 0.001 0.000 0.227 7 S C 1.049 175.674 174.600 0.042 0.000 0.986 7 S CA -0.046 58.174 58.200 0.032 0.000 0.929 7 S CB -0.415 62.804 63.200 0.031 0.000 0.769 7 S HN 1.287 nan 8.310 nan 0.000 0.529 8 G N 0.029 108.847 108.800 0.030 0.000 2.749 8 G HA2 0.670 4.630 3.960 0.001 0.000 0.300 8 G HA3 0.670 4.630 3.960 0.001 0.000 0.300 8 G C -1.771 173.135 174.900 0.010 0.000 1.352 8 G CA -1.020 44.095 45.100 0.026 0.000 0.789 8 G HN 0.251 nan 8.290 nan 0.000 0.509 9 I N 0.876 121.447 120.570 0.001 0.000 2.418 9 I HA 0.269 4.439 4.170 0.001 0.000 0.287 9 I C -0.029 176.086 176.117 -0.003 0.000 1.008 9 I CA -0.453 60.844 61.300 -0.005 0.000 1.104 9 I CB 2.089 40.080 38.000 -0.016 0.000 1.264 9 I HN 0.353 nan 8.210 nan 0.000 0.438 10 Q N 3.782 123.582 119.800 -0.000 0.000 2.313 10 Q HA 0.237 4.578 4.340 0.001 0.000 0.266 10 Q C 1.158 177.157 176.000 -0.002 0.000 0.989 10 Q CA 0.911 56.715 55.803 0.001 0.000 0.890 10 Q CB 0.959 29.699 28.738 0.003 0.000 1.200 10 Q HN 1.007 nan 8.270 nan 0.000 0.396 11 G N 3.108 111.908 108.800 -0.001 0.000 2.184 11 G HA2 -0.314 3.647 3.960 0.001 0.000 0.264 11 G HA3 -0.314 3.647 3.960 0.001 0.000 0.264 11 G C -0.124 174.772 174.900 -0.006 0.000 0.975 11 G CA 0.238 45.336 45.100 -0.002 0.000 0.642 11 G HN 0.530 nan 8.290 nan 0.000 0.536 12 K N 1.482 121.876 120.400 -0.010 0.000 2.575 12 K HA 0.342 4.663 4.320 0.001 0.000 0.236 12 K C -0.144 176.441 176.600 -0.025 0.000 0.976 12 K CA -0.524 55.752 56.287 -0.018 0.000 0.985 12 K CB 1.198 33.685 32.500 -0.022 0.000 1.198 12 K HN 0.524 nan 8.250 nan 0.000 0.464 13 E N 2.575 122.762 120.200 -0.021 0.000 2.442 13 E HA 0.003 4.353 4.350 0.001 0.000 0.262 13 E C -0.105 176.461 176.600 -0.058 0.000 1.004 13 E CA 0.182 56.568 56.400 -0.024 0.000 0.928 13 E CB 0.677 30.371 29.700 -0.010 0.000 0.937 13 E HN 0.387 nan 8.360 nan 0.000 0.446 14 I N 3.886 124.403 120.570 -0.089 0.000 2.379 14 I HA -0.032 4.139 4.170 0.001 0.000 0.290 14 I C 1.220 177.237 176.117 -0.168 0.000 1.063 14 I CA 0.086 61.261 61.300 -0.208 0.000 1.351 14 I CB 0.384 38.117 38.000 -0.444 0.000 1.410 14 I HN 0.569 nan 8.210 nan 0.000 0.505 15 I N 4.222 124.707 120.570 -0.142 0.000 2.233 15 I HA -0.035 4.135 4.170 0.001 0.000 0.243 15 I C 0.976 177.048 176.117 -0.076 0.000 1.093 15 I CA 1.113 62.366 61.300 -0.079 0.000 1.380 15 I CB -0.018 37.949 38.000 -0.056 0.000 1.067 15 I HN 0.616 nan 8.210 nan 0.000 0.413 16 E N -0.445 119.664 120.200 -0.151 0.000 2.308 16 E HA 0.300 4.650 4.350 0.001 0.000 0.275 16 E C -1.666 174.804 176.600 -0.216 0.000 0.890 16 E CA -0.655 55.694 56.400 -0.085 0.000 0.754 16 E CB 1.540 31.225 29.700 -0.025 0.000 1.207 16 E HN 0.001 nan 8.360 nan 0.000 0.426 17 Y N 4.363 124.662 120.300 -0.002 0.000 2.518 17 Y HA 0.280 4.830 4.550 0.001 0.000 0.344 17 Y C 0.849 176.747 175.900 -0.002 0.000 0.982 17 Y CA -0.293 57.805 58.100 -0.002 0.000 1.234 17 Y CB 0.430 38.889 38.460 -0.002 0.000 1.114 17 Y HN 0.536 nan 8.280 nan 0.000 0.515 18 I N 0.782 121.403 120.570 0.085 0.000 2.270 18 I HA -0.025 4.146 4.170 0.001 0.000 0.239 18 I C 0.245 176.396 176.117 0.056 0.000 1.080 18 I CA 1.210 62.542 61.300 0.052 0.000 1.383 18 I CB 0.354 38.364 38.000 0.016 0.000 1.097 18 I HN 0.465 nan 8.210 nan 0.000 0.420 19 D N -1.215 119.217 120.400 0.053 0.000 2.685 19 D HA 0.358 4.998 4.640 0.001 0.000 0.236 19 D C -1.126 175.198 176.300 0.040 0.000 1.233 19 D CA -0.542 53.483 54.000 0.042 0.000 0.760 19 D CB 1.592 42.407 40.800 0.025 0.000 1.410 19 D HN -0.108 nan 8.370 nan 0.000 0.439 20 I N 1.960 122.549 120.570 0.033 0.000 2.452 20 I HA 0.221 4.391 4.170 0.001 0.000 0.287 20 I C 0.538 176.663 176.117 0.014 0.000 1.079 20 I CA -0.255 61.060 61.300 0.024 0.000 1.387 20 I CB 0.619 38.630 38.000 0.018 0.000 1.404 20 I HN 0.162 nan 8.210 nan 0.000 0.522 21 V N 4.057 123.977 119.914 0.011 0.000 2.994 21 V HA 0.664 4.785 4.120 0.001 0.000 0.318 21 V C -0.370 175.724 176.094 -0.001 0.000 1.085 21 V CA -0.775 61.528 62.300 0.005 0.000 0.998 21 V CB 1.997 33.823 31.823 0.004 0.000 1.063 21 V HN 0.714 nan 8.190 nan 0.000 0.447 22 N N 0.400 119.098 118.700 -0.003 0.000 2.308 22 N HA 0.683 5.424 4.740 0.001 0.000 0.283 22 N C -0.714 174.791 175.510 -0.009 0.000 1.105 22 N CA -0.127 52.918 53.050 -0.009 0.000 0.840 22 N CB 2.612 41.095 38.487 -0.008 0.000 1.633 22 N HN 1.234 nan 8.380 nan 0.000 0.476 23 G N 0.633 109.425 108.800 -0.014 0.000 2.620 23 G HA2 0.655 4.615 3.960 0.001 0.000 0.301 23 G HA3 0.655 4.615 3.960 0.001 0.000 0.301 23 G C -1.226 173.665 174.900 -0.015 0.000 1.347 23 G CA -0.316 44.777 45.100 -0.011 0.000 0.971 23 G HN 0.414 nan 8.290 nan 0.000 0.488 24 E N -0.713 119.483 120.200 -0.007 0.000 2.416 24 E HA 0.829 5.179 4.350 0.001 0.000 0.273 24 E C -0.420 176.185 176.600 0.010 0.000 0.935 24 E CA -0.734 55.664 56.400 -0.004 0.000 0.784 24 E CB 2.406 32.105 29.700 -0.001 0.000 1.301 24 E HN 0.929 nan 8.360 nan 0.000 0.454 25 A N 0.885 123.718 122.820 0.021 0.000 2.549 25 A HA 0.817 5.138 4.320 0.001 0.000 0.297 25 A C -1.173 176.440 177.584 0.048 0.000 1.061 25 A CA -0.567 51.490 52.037 0.034 0.000 0.690 25 A CB 0.834 19.858 19.000 0.041 0.000 1.287 25 A HN 0.511 nan 8.150 nan 0.000 0.402 29 A N 0.464 123.311 122.820 0.045 0.000 1.917 29 A HA -0.130 4.191 4.320 0.001 0.000 0.219 29 A C 2.048 179.660 177.584 0.047 0.000 1.182 29 A CA 2.509 54.574 52.037 0.047 0.000 0.633 29 A CB -0.882 18.139 19.000 0.034 0.000 0.819 29 A HN 0.812 nan 8.150 nan 0.000 0.448 30 N N -0.496 118.224 118.700 0.033 0.000 2.037 30 N HA -0.181 4.560 4.740 0.001 0.000 0.196 30 N C 1.605 177.128 175.510 0.022 0.000 1.034 30 N CA 2.009 55.073 53.050 0.024 0.000 0.861 30 N CB -0.179 38.317 38.487 0.016 0.000 1.039 30 N HN 0.388 nan 8.380 nan 0.000 0.427 31 I N 0.225 120.809 120.570 0.024 0.000 2.142 31 I HA -0.205 3.965 4.170 0.001 0.000 0.240 31 I C 2.156 178.272 176.117 -0.002 0.000 1.078 31 I CA 0.917 62.220 61.300 0.004 0.000 1.343 31 I CB -1.230 36.780 38.000 0.016 0.000 1.046 31 I HN 0.071 nan 8.210 nan 0.000 0.405 32 V N 0.975 120.947 119.914 0.097 0.000 2.252 32 V HA -0.320 3.800 4.120 0.001 0.000 0.249 32 V C 2.784 178.999 176.094 0.202 0.000 1.056 32 V CA 2.192 64.655 62.300 0.271 0.000 1.022 32 V CB -0.794 31.211 31.823 0.304 0.000 0.641 32 V HN 0.399 nan 8.190 nan 0.000 0.445 33 R N 0.059 120.628 120.500 0.115 0.000 2.097 33 R HA -0.239 4.101 4.340 0.001 0.000 0.236 33 R C 2.026 178.347 176.300 0.034 0.000 1.135 33 R CA 2.495 58.641 56.100 0.077 0.000 0.934 33 R CB -0.505 29.824 30.300 0.048 0.000 0.846 33 R HN 0.515 nan 8.270 nan 0.000 0.431 34 D N -0.199 120.199 120.400 -0.003 0.000 2.263 34 D HA -0.099 4.541 4.640 0.001 0.000 0.208 34 D C 1.576 177.839 176.300 -0.063 0.000 0.971 34 D CA 1.028 55.012 54.000 -0.026 0.000 0.867 34 D CB 0.161 40.944 40.800 -0.028 0.000 0.929 34 D HN 0.348 nan 8.370 nan 0.000 0.492 35 L N -2.063 119.072 121.223 -0.147 0.000 2.685 35 L HA 0.206 4.546 4.340 0.001 0.000 0.235 35 L C 1.442 178.152 176.870 -0.267 0.000 1.070 35 L CA 0.023 54.718 54.840 -0.241 0.000 0.888 35 L CB 0.157 41.981 42.059 -0.390 0.000 1.203 35 L HN -0.079 nan 8.230 nan 0.000 0.499 36 F N -0.052 119.901 119.950 0.005 0.000 2.437 36 F HA 0.167 4.694 4.527 0.000 0.000 0.288 36 F C 2.582 178.358 175.800 -0.040 0.000 1.085 36 F CA 0.543 58.506 58.000 -0.062 0.000 1.430 36 F CB -0.229 38.704 39.000 -0.112 0.000 1.120 36 F HN -0.064 nan 8.300 nan 0.000 0.556 37 A N 0.480 123.385 122.820 0.141 0.000 1.978 37 A HA -0.231 4.090 4.320 0.001 0.000 0.220 37 A C 2.230 179.848 177.584 0.056 0.000 1.170 37 A CA 2.157 54.242 52.037 0.080 0.000 0.636 37 A CB -1.104 17.929 19.000 0.055 0.000 0.810 37 A HN 0.414 nan 8.150 nan 0.000 0.448 38 S N -0.694 115.037 115.700 0.052 0.000 2.481 38 S HA 0.085 4.556 4.470 0.001 0.000 0.231 38 S C 0.622 175.252 174.600 0.051 0.000 0.996 38 S CA 0.419 58.644 58.200 0.041 0.000 0.942 38 S CB -0.861 62.358 63.200 0.031 0.000 0.768 38 S HN 0.187 nan 8.310 nan 0.000 0.520 39 V N 2.742 122.697 119.914 0.069 0.000 2.585 39 V HA 0.199 4.320 4.120 0.001 0.000 0.296 39 V C 1.448 177.567 176.094 0.041 0.000 1.035 39 V CA 0.055 62.396 62.300 0.069 0.000 1.084 39 V CB 0.623 32.493 31.823 0.079 0.000 0.953 39 V HN 0.389 nan 8.190 nan 0.000 0.483 40 R N 1.630 122.152 120.500 0.037 0.000 2.140 40 R HA 0.123 4.464 4.340 0.001 0.000 0.200 40 R C 0.789 177.100 176.300 0.018 0.000 1.069 40 R CA 0.365 56.479 56.100 0.024 0.000 1.088 40 R CB 0.311 30.623 30.300 0.022 0.000 1.012 40 R HN 0.865 nan 8.270 nan 0.000 0.500 41 D N -0.753 119.661 120.400 0.022 0.000 3.435 41 D HA 0.152 4.792 4.640 0.001 0.000 0.209 41 D C -0.681 175.631 176.300 0.020 0.000 1.157 41 D CA 0.146 54.156 54.000 0.017 0.000 1.322 41 D CB 0.665 41.476 40.800 0.018 0.000 0.924 41 D HN -0.214 nan 8.370 nan 0.000 0.180 42 V N 1.647 121.577 119.914 0.027 0.000 2.409 42 V HA 0.536 4.656 4.120 0.001 0.000 0.291 42 V C -0.390 175.739 176.094 0.060 0.000 1.020 42 V CA -0.761 61.561 62.300 0.036 0.000 0.848 42 V CB 1.658 33.497 31.823 0.027 0.000 0.990 42 V HN 0.212 nan 8.190 nan 0.000 0.430 43 V N 3.977 123.949 119.914 0.097 0.000 2.443 43 V HA 0.709 4.829 4.120 0.001 0.000 0.293 43 V C 0.784 177.010 176.094 0.220 0.000 1.021 43 V CA -0.245 62.145 62.300 0.151 0.000 0.848 43 V CB 1.615 33.561 31.823 0.205 0.000 0.998 43 V HN 0.950 nan 8.190 nan 0.000 0.424 44 G N 2.696 111.581 108.800 0.142 0.000 2.588 44 G HA2 0.470 4.431 3.960 0.001 0.000 0.281 44 G HA3 0.470 4.431 3.960 0.001 0.000 0.281 44 G C 1.060 176.006 174.900 0.076 0.000 1.236 44 G CA 0.197 45.377 45.100 0.132 0.000 0.969 44 G HN 0.901 nan 8.290 nan 0.000 0.504 45 G N -0.699 108.124 108.800 0.039 0.000 2.404 45 G HA2 -0.144 3.817 3.960 0.001 0.000 0.214 45 G HA3 -0.144 3.817 3.960 0.001 0.000 0.214 45 G C 1.802 176.602 174.900 -0.167 0.000 1.189 45 G CA 0.677 45.713 45.100 -0.105 0.000 0.789 45 G HN 0.546 nan 8.290 nan 0.000 0.533 46 R N 0.362 120.814 120.500 -0.081 0.000 2.094 46 R HA -0.098 4.242 4.340 0.001 0.000 0.239 46 R C 2.967 179.208 176.300 -0.098 0.000 1.137 46 R CA 1.721 57.776 56.100 -0.075 0.000 0.943 46 R CB -0.358 29.919 30.300 -0.037 0.000 0.850 46 R HN 0.361 nan 8.270 nan 0.000 0.433 47 A N 0.347 123.117 122.820 -0.082 0.000 1.970 47 A HA 0.105 4.425 4.320 0.001 0.000 0.216 47 A C 1.250 178.764 177.584 -0.116 0.000 1.170 47 A CA 0.905 52.899 52.037 -0.072 0.000 0.645 47 A CB -0.451 18.532 19.000 -0.029 0.000 0.816 47 A HN 0.399 nan 8.150 nan 0.000 0.447 48 G N -0.099 108.575 108.800 -0.210 0.000 2.406 48 G HA2 0.342 4.303 3.960 0.001 0.000 0.251 48 G HA3 0.342 4.303 3.960 0.001 0.000 0.251 48 G C 0.992 175.641 174.900 -0.419 0.000 1.271 48 G CA 0.436 45.343 45.100 -0.322 0.000 0.859 48 G HN 0.599 nan 8.290 nan 0.000 0.540 49 S N 1.579 117.151 115.700 -0.212 0.000 2.481 49 S HA -0.160 4.311 4.470 0.001 0.000 0.231 49 S C 1.874 176.359 174.600 -0.192 0.000 0.996 49 S CA 1.271 59.373 58.200 -0.164 0.000 0.942 49 S CB -0.555 62.599 63.200 -0.077 0.000 0.768 49 S HN 0.865 nan 8.310 nan 0.000 0.520 50 Y N 0.708 120.913 120.300 -0.157 0.000 2.421 50 Y HA 0.244 4.795 4.550 0.001 0.000 0.292 50 Y C 2.274 178.083 175.900 -0.152 0.000 1.136 50 Y CA 0.861 58.791 58.100 -0.283 0.000 1.255 50 Y CB -0.504 37.684 38.460 -0.454 0.000 0.991 50 Y HN 0.174 nan 8.280 nan 0.000 0.552 51 E N 1.295 121.159 120.200 -0.559 0.000 2.150 51 E HA -0.177 4.173 4.350 0.001 0.000 0.193 51 E C 2.262 178.802 176.600 -0.100 0.000 0.985 51 E CA 1.337 57.541 56.400 -0.327 0.000 0.814 51 E CB -0.075 29.359 29.700 -0.444 0.000 0.752 51 E HN 0.661 nan 8.360 nan 0.000 0.466 52 S N 0.062 115.697 115.700 -0.109 0.000 2.395 52 S HA -0.023 4.448 4.470 0.001 0.000 0.225 52 S C 1.828 176.418 174.600 -0.017 0.000 1.027 52 S CA 0.431 58.598 58.200 -0.054 0.000 0.965 52 S CB 0.025 63.188 63.200 -0.062 0.000 0.812 52 S HN 0.023 nan 8.310 nan 0.000 0.482 53 K N 0.908 121.296 120.400 -0.019 0.000 2.103 53 K HA 0.148 4.469 4.320 0.001 0.000 0.204 53 K C 2.104 178.739 176.600 0.058 0.000 1.052 53 K CA 0.776 57.067 56.287 0.007 0.000 0.945 53 K CB -0.894 31.594 32.500 -0.020 0.000 0.722 53 K HN 0.391 nan 8.250 nan 0.000 0.443 54 L N 2.079 123.360 121.223 0.098 0.000 2.017 54 L HA -0.127 4.213 4.340 0.001 0.000 0.208 54 L C 2.362 179.322 176.870 0.150 0.000 1.073 54 L CA 1.856 56.801 54.840 0.175 0.000 0.745 54 L CB -0.405 41.816 42.059 0.269 0.000 0.894 54 L HN 0.051 nan 8.230 nan 0.000 0.432 55 K N -0.642 119.821 120.400 0.104 0.000 2.147 55 K HA -0.250 4.070 4.320 0.001 0.000 0.205 55 K C 2.117 178.757 176.600 0.067 0.000 1.049 55 K CA 1.662 57.999 56.287 0.084 0.000 0.936 55 K CB -0.113 32.415 32.500 0.047 0.000 0.722 55 K HN 0.552 nan 8.250 nan 0.000 0.446 56 E N -0.013 120.219 120.200 0.053 0.000 2.072 56 E HA -0.182 4.168 4.350 0.001 0.000 0.191 56 E C 1.785 178.417 176.600 0.053 0.000 0.985 56 E CA 0.987 57.412 56.400 0.041 0.000 0.801 56 E CB -0.116 29.600 29.700 0.027 0.000 0.750 56 E HN 0.387 nan 8.360 nan 0.000 0.452 57 A N 1.469 124.333 122.820 0.074 0.000 1.908 57 A HA -0.208 4.112 4.320 0.001 0.000 0.218 57 A C 2.235 179.868 177.584 0.082 0.000 1.181 57 A CA 1.663 53.750 52.037 0.083 0.000 0.627 57 A CB -0.572 18.498 19.000 0.116 0.000 0.818 57 A HN 0.217 nan 8.150 nan 0.000 0.445 58 R N -0.625 119.938 120.500 0.104 0.000 2.075 58 R HA -0.140 4.200 4.340 0.001 0.000 0.232 58 R C 1.389 177.719 176.300 0.049 0.000 1.126 58 R CA 1.683 57.834 56.100 0.086 0.000 0.963 58 R CB -0.249 30.129 30.300 0.129 0.000 0.858 58 R HN 0.449 nan 8.270 nan 0.000 0.435 59 D N 0.140 120.569 120.400 0.048 0.000 2.178 59 D HA -0.111 4.529 4.640 0.001 0.000 0.202 59 D C 1.758 178.073 176.300 0.024 0.000 0.974 59 D CA 0.951 54.970 54.000 0.032 0.000 0.841 59 D CB 0.004 40.821 40.800 0.029 0.000 0.953 59 D HN 0.288 nan 8.370 nan 0.000 0.478 60 I N 0.933 121.519 120.570 0.027 0.000 2.202 60 I HA -0.147 4.024 4.170 0.001 0.000 0.242 60 I C 1.494 177.620 176.117 0.016 0.000 1.091 60 I CA 0.273 61.585 61.300 0.021 0.000 1.368 60 I CB -0.273 37.742 38.000 0.024 0.000 1.058 60 I HN -0.075 nan 8.210 nan 0.000 0.410 67 E N 1.919 122.118 120.200 -0.001 0.000 2.110 67 E HA -0.102 4.248 4.350 0.001 0.000 0.193 67 E C 1.719 178.319 176.600 -0.000 0.000 0.988 67 E CA 1.119 57.519 56.400 -0.000 0.000 0.804 67 E CB 0.044 29.745 29.700 0.001 0.000 0.745 67 E HN 0.179 nan 8.360 nan 0.000 0.458 68 L N 0.067 121.289 121.223 -0.000 0.000 2.056 68 L HA 0.046 4.386 4.340 0.001 0.000 0.207 68 L C 2.142 179.012 176.870 -0.000 0.000 1.078 68 L CA 2.057 56.897 54.840 0.000 0.000 0.749 68 L CB -1.076 40.983 42.059 0.001 0.000 0.901 68 L HN 0.165 nan 8.230 nan 0.000 0.433 69 A N -0.360 122.459 122.820 -0.001 0.000 1.873 69 A HA -0.319 4.001 4.320 0.001 0.000 0.218 69 A C 2.468 180.049 177.584 -0.005 0.000 1.193 69 A CA 2.249 54.284 52.037 -0.003 0.000 0.629 69 A CB -0.762 18.235 19.000 -0.005 0.000 0.826 69 A HN 0.497 nan 8.150 nan 0.000 0.447 70 K N -1.085 119.312 120.400 -0.005 0.000 2.074 70 K HA -0.226 4.095 4.320 0.001 0.000 0.209 70 K C 2.112 178.709 176.600 -0.004 0.000 1.048 70 K CA 1.662 57.946 56.287 -0.005 0.000 0.926 70 K CB -0.149 32.348 32.500 -0.004 0.000 0.713 70 K HN 0.417 nan 8.250 nan 0.000 0.444 71 Q N 0.404 120.203 119.800 -0.002 0.000 2.291 71 Q HA -0.110 4.230 4.340 0.001 0.000 0.205 71 Q C 1.259 177.258 176.000 -0.001 0.000 0.970 71 Q CA 1.289 57.092 55.803 -0.001 0.000 0.876 71 Q CB 0.137 28.875 28.738 0.000 0.000 0.935 71 Q HN 0.298 nan 8.270 nan 0.000 0.455 72 K N -1.130 119.269 120.400 -0.001 0.000 2.404 72 K HA 0.128 4.449 4.320 0.001 0.000 0.194 72 K C 0.734 177.333 176.600 -0.002 0.000 1.023 72 K CA 0.479 56.766 56.287 0.000 0.000 1.094 72 K CB 0.588 33.090 32.500 0.003 0.000 0.841 72 K HN 0.289 nan 8.250 nan 0.000 0.523 73 G N 0.573 109.370 108.800 -0.005 0.000 2.157 73 G HA2 -0.269 3.691 3.960 0.001 0.000 0.239 73 G HA3 -0.269 3.691 3.960 0.001 0.000 0.239 73 G C 0.156 175.048 174.900 -0.014 0.000 0.982 73 G CA -0.001 45.094 45.100 -0.008 0.000 0.650 73 G HN 0.424 nan 8.290 nan 0.000 0.527 74 A N 0.267 123.078 122.820 -0.015 0.000 2.332 74 A HA 0.652 4.973 4.320 0.001 0.000 0.258 74 A C 1.038 178.608 177.584 -0.023 0.000 1.087 74 A CA 0.623 52.646 52.037 -0.023 0.000 0.802 74 A CB 0.361 19.349 19.000 -0.021 0.000 1.042 74 A HN 1.111 nan 8.150 nan 0.000 0.489 75 N N -0.593 118.089 118.700 -0.030 0.000 2.160 75 N HA 0.437 5.178 4.740 0.001 0.000 0.226 75 N C -0.482 175.011 175.510 -0.028 0.000 1.256 75 N CA 0.580 53.615 53.050 -0.026 0.000 0.890 75 N CB 0.661 39.133 38.487 -0.026 0.000 1.116 75 N HN 0.873 nan 8.380 nan 0.000 0.517 76 A N 0.241 123.041 122.820 -0.033 0.000 2.594 76 A HA 0.727 5.048 4.320 0.001 0.000 0.295 76 A C -1.637 175.931 177.584 -0.027 0.000 1.071 76 A CA -0.742 51.276 52.037 -0.030 0.000 0.685 76 A CB 1.064 20.040 19.000 -0.040 0.000 1.285 76 A HN 0.138 nan 8.150 nan 0.000 0.405 77 I N 1.667 122.227 120.570 -0.017 0.000 2.436 77 I HA 0.593 4.763 4.170 0.001 0.000 0.289 77 I C -0.216 175.899 176.117 -0.004 0.000 1.010 77 I CA -1.094 60.200 61.300 -0.009 0.000 1.098 77 I CB 1.930 39.928 38.000 -0.004 0.000 1.266 77 I HN 0.602 nan 8.210 nan 0.000 0.434 78 V N 1.416 121.333 119.914 0.004 0.000 2.960 78 V HA 0.912 5.032 4.120 0.001 0.000 0.315 78 V C 0.726 176.834 176.094 0.023 0.000 1.087 78 V CA -0.359 61.949 62.300 0.013 0.000 0.982 78 V CB 1.301 33.135 31.823 0.017 0.000 1.039 78 V HN 1.064 nan 8.190 nan 0.000 0.437 79 G N 1.273 110.087 108.800 0.022 0.000 2.273 79 G HA2 -0.143 3.818 3.960 0.001 0.000 0.280 79 G HA3 -0.143 3.818 3.960 0.001 0.000 0.280 79 G C -0.024 174.882 174.900 0.010 0.000 1.047 79 G CA 0.155 45.267 45.100 0.020 0.000 0.869 79 G HN 1.371 nan 8.290 nan 0.000 0.502 80 V N 0.609 120.526 119.914 0.005 0.000 2.529 80 V HA 0.342 4.462 4.120 0.001 0.000 0.292 80 V C 0.564 176.652 176.094 -0.010 0.000 1.028 80 V CA 0.333 62.631 62.300 -0.004 0.000 1.074 80 V CB 1.505 33.326 31.823 -0.005 0.000 0.958 80 V HN 0.500 nan 8.190 nan 0.000 0.481 81 D N 4.174 124.561 120.400 -0.021 0.000 2.256 81 D HA 0.489 5.130 4.640 0.001 0.000 0.246 81 D C -0.857 175.404 176.300 -0.065 0.000 1.042 81 D CA -0.282 53.698 54.000 -0.034 0.000 0.841 81 D CB 2.096 42.878 40.800 -0.031 0.000 1.223 81 D HN 0.241 nan 8.370 nan 0.000 0.470 82 V N 3.676 123.535 119.914 -0.092 0.000 2.384 82 V HA 0.365 4.485 4.120 0.001 0.000 0.287 82 V C -0.277 175.640 176.094 -0.295 0.000 1.020 82 V CA -0.747 61.437 62.300 -0.192 0.000 0.850 82 V CB 1.588 33.306 31.823 -0.174 0.000 0.987 82 V HN 0.542 nan 8.190 nan 0.000 0.436 83 D N 2.647 122.826 120.400 -0.369 0.000 2.342 83 D HA 0.532 5.172 4.640 0.001 0.000 0.243 83 D C -1.400 174.569 176.300 -0.551 0.000 1.019 83 D CA -0.211 53.589 54.000 -0.333 0.000 0.864 83 D CB 1.693 42.404 40.800 -0.149 0.000 1.315 83 D HN 0.429 nan 8.370 nan 0.000 0.468 84 Y N 1.227 121.524 120.300 -0.004 0.000 2.341 84 Y HA 0.412 4.962 4.550 -0.000 0.000 0.338 84 Y C 0.146 176.034 175.900 -0.020 0.000 0.965 84 Y CA -0.761 57.333 58.100 -0.010 0.000 1.108 84 Y CB 1.731 40.177 38.460 -0.023 0.000 1.180 84 Y HN 0.024 nan 8.280 nan 0.000 0.458 85 E N 2.845 123.111 120.200 0.109 0.000 2.241 85 E HA 0.276 4.626 4.350 0.001 0.000 0.263 85 E C -1.174 175.454 176.600 0.046 0.000 0.882 85 E CA -0.799 55.634 56.400 0.055 0.000 0.769 85 E CB 2.780 32.495 29.700 0.025 0.000 1.185 85 E HN 0.353 nan 8.360 nan 0.000 0.415 86 V N 3.895 123.822 119.914 0.021 0.000 2.390 86 V HA -0.007 4.113 4.120 0.001 0.000 0.260 86 V C 1.327 177.428 176.094 0.012 0.000 1.043 86 V CA 0.204 62.509 62.300 0.008 0.000 1.047 86 V CB 0.552 32.365 31.823 -0.017 0.000 1.066 86 V HN 0.554 nan 8.190 nan 0.000 0.481 87 V N 5.747 125.672 119.914 0.020 0.000 2.341 87 V HA 0.045 4.166 4.120 0.001 0.000 0.240 87 V C 1.429 177.531 176.094 0.013 0.000 1.035 87 V CA 1.370 63.680 62.300 0.017 0.000 1.033 87 V CB 0.065 31.900 31.823 0.021 0.000 0.678 87 V HN 0.974 nan 8.190 nan 0.000 0.464 88 R N 0.052 120.562 120.500 0.016 0.000 2.541 88 R HA 0.178 4.518 4.340 0.001 0.000 0.254 88 R C 1.403 177.710 176.300 0.011 0.000 1.130 88 R CA 0.325 56.433 56.100 0.013 0.000 1.152 88 R CB 0.091 30.401 30.300 0.015 0.000 1.222 88 R HN 0.213 nan 8.270 nan 0.000 0.579 89 D N 0.111 120.517 120.400 0.009 0.000 2.269 89 D HA -0.164 4.476 4.640 0.001 0.000 0.191 89 D C 0.721 177.028 176.300 0.011 0.000 1.007 89 D CA 2.494 56.498 54.000 0.007 0.000 0.855 89 D CB -0.675 40.130 40.800 0.008 0.000 0.979 89 D HN 0.608 nan 8.370 nan 0.000 0.452 95 A N 6.178 128.919 122.820 -0.132 0.000 2.342 95 A HA 0.979 5.299 4.320 0.001 0.000 0.323 95 A C -0.463 177.048 177.584 -0.122 0.000 1.125 95 A CA -0.089 51.893 52.037 -0.093 0.000 0.785 95 A CB 1.886 20.847 19.000 -0.066 0.000 1.221 95 A HN 2.164 nan 8.150 nan 0.000 0.463 96 V N 0.624 120.491 119.914 -0.079 0.000 2.715 96 V HA 0.969 5.089 4.120 0.001 0.000 0.310 96 V C -0.136 175.933 176.094 -0.043 0.000 1.054 96 V CA -0.055 62.203 62.300 -0.070 0.000 0.928 96 V CB 1.276 33.067 31.823 -0.054 0.000 1.007 96 V HN 1.510 nan 8.190 nan 0.000 0.437 97 S N 1.645 117.323 115.700 -0.037 0.000 2.618 97 S HA 1.053 5.523 4.470 0.001 0.000 0.277 97 S C -0.224 174.369 174.600 -0.012 0.000 1.138 97 S CA -0.131 58.057 58.200 -0.021 0.000 0.844 97 S CB 1.675 64.863 63.200 -0.020 0.000 1.127 97 S HN 2.378 nan 8.310 nan 0.000 0.474 98 G N -0.043 108.756 108.800 -0.002 0.000 2.349 98 G HA2 0.510 4.471 3.960 0.001 0.000 0.294 98 G HA3 0.510 4.471 3.960 0.001 0.000 0.294 98 G C -1.573 173.338 174.900 0.018 0.000 1.380 98 G CA -0.633 44.472 45.100 0.008 0.000 0.811 98 G HN 0.834 nan 8.290 nan 0.000 0.519 99 T N 1.173 115.747 114.554 0.032 0.000 2.743 99 T HA 0.629 4.979 4.350 0.001 0.000 0.292 99 T C 0.598 175.316 174.700 0.032 0.000 0.972 99 T CA 0.411 62.542 62.100 0.051 0.000 0.967 99 T CB 1.202 70.133 68.868 0.104 0.000 0.926 99 T HN 1.209 nan 8.240 nan 0.000 0.459 100 A N 3.669 126.503 122.820 0.023 0.000 2.492 100 A HA 0.566 4.886 4.320 0.001 0.000 0.254 100 A C 0.103 177.679 177.584 -0.014 0.000 1.091 100 A CA -0.243 51.795 52.037 0.003 0.000 0.768 100 A CB 0.172 19.175 19.000 0.004 0.000 1.028 100 A HN 0.692 nan 8.150 nan 0.000 0.498 101 V N 2.881 122.764 119.914 -0.051 0.000 3.102 101 V HA 0.619 4.740 4.120 0.001 0.000 0.312 101 V C -0.104 175.924 176.094 -0.109 0.000 1.135 101 V CA -0.872 61.356 62.300 -0.121 0.000 1.022 101 V CB 2.299 34.017 31.823 -0.175 0.000 1.056 101 V HN 0.995 nan 8.190 nan 0.000 0.436 102 R N 3.469 123.883 120.500 -0.144 0.000 2.360 102 R HA 0.690 5.031 4.340 0.001 0.000 0.318 102 R C -0.733 175.497 176.300 -0.116 0.000 0.950 102 R CA -0.377 55.661 56.100 -0.102 0.000 0.837 102 R CB 1.116 31.370 30.300 -0.076 0.000 1.165 102 R HN 0.768 nan 8.270 nan 0.000 0.458 103 I N 0.000 120.519 120.570 -0.085 0.000 2.984 103 I HA 0.000 4.170 4.170 0.001 0.000 0.288 103 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 103 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494