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 3g8s_1_C DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.089 176.300 -0.352 0.000 0.893 7 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.524 nan 4.420 nan 0.000 0.281 8 P C -1.215 175.660 177.300 -0.709 0.000 1.249 8 P CA -0.477 61.860 63.100 -1.271 0.000 0.810 8 P CB 1.180 32.409 31.700 -0.785 0.000 1.008 9 N N -0.279 118.045 118.700 -0.627 0.000 2.396 9 N HA 0.142 4.882 4.740 -0.000 0.000 0.275 9 N C 0.447 175.980 175.510 0.038 0.000 1.218 9 N CA -0.371 52.620 53.050 -0.099 0.000 0.812 9 N CB 1.010 39.558 38.487 0.102 0.000 1.592 9 N HN 0.298 nan 8.380 nan 0.000 0.480 10 H N -0.164 118.965 119.070 0.098 0.000 2.457 10 H HA 0.066 4.622 4.556 -0.000 0.000 0.294 10 H C 0.133 175.608 175.328 0.245 0.000 1.064 10 H CA 1.312 57.454 56.048 0.157 0.000 1.330 10 H CB 0.284 30.115 29.762 0.116 0.000 1.395 10 H HN 0.319 nan 8.280 nan 0.000 0.541 11 T N 1.958 116.716 114.554 0.341 0.000 2.867 11 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 11 T C 0.233 175.119 174.700 0.311 0.000 1.000 11 T CA -0.764 61.518 62.100 0.304 0.000 1.042 11 T CB 1.373 70.407 68.868 0.277 0.000 0.973 11 T HN 0.193 nan 8.240 nan 0.000 0.465 12 I N 0.315 121.024 120.570 0.232 0.000 2.404 12 I HA 0.578 4.748 4.170 -0.000 0.000 0.293 12 I C -0.907 175.207 176.117 -0.006 0.000 0.992 12 I CA -1.402 59.968 61.300 0.117 0.000 1.149 12 I CB 1.123 39.142 38.000 0.033 0.000 1.315 12 I HN 0.548 nan 8.210 nan 0.000 0.446 13 Y N 7.190 127.390 120.300 -0.167 0.000 2.383 13 Y HA 0.665 5.215 4.550 -0.000 0.000 0.344 13 Y C -0.805 174.900 175.900 -0.326 0.000 0.986 13 Y CA -0.532 57.323 58.100 -0.409 0.000 1.175 13 Y CB 0.754 39.040 38.460 -0.290 0.000 1.152 13 Y HN 0.534 nan 8.280 nan 0.000 0.511 14 I N 8.180 128.254 120.570 -0.828 0.000 2.377 14 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 14 I C -0.478 175.178 176.117 -0.768 0.000 0.987 14 I CA -0.668 60.272 61.300 -0.600 0.000 1.185 14 I CB 1.268 39.034 38.000 -0.390 0.000 1.341 14 I HN 0.729 nan 8.210 nan 0.000 0.455 15 N N 4.199 122.606 118.700 -0.488 0.000 3.283 15 N HA 0.295 5.034 4.740 -0.000 0.000 0.338 15 N C -0.013 175.440 175.510 -0.095 0.000 1.517 15 N CA -0.770 52.095 53.050 -0.308 0.000 0.733 15 N CB 0.460 38.800 38.487 -0.245 0.000 1.797 15 N HN 0.534 nan 8.380 nan 0.000 0.637 16 N N -1.345 117.336 118.700 -0.032 0.000 2.725 16 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 16 N C -1.270 174.275 175.510 0.059 0.000 1.103 16 N CA 0.466 53.529 53.050 0.021 0.000 0.707 16 N CB -1.542 36.966 38.487 0.034 0.000 1.043 16 N HN 0.537 nan 8.380 nan 0.000 0.553 17 L N -0.098 121.157 121.223 0.054 0.000 2.418 17 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 17 L C 1.111 178.025 176.870 0.072 0.000 1.143 17 L CA -0.743 54.172 54.840 0.125 0.000 0.809 17 L CB 0.405 42.539 42.059 0.124 0.000 1.124 17 L HN 0.183 nan 8.230 nan 0.000 0.456 18 N N 1.078 119.819 118.700 0.069 0.000 2.452 18 N HA -0.021 4.719 4.740 -0.000 0.000 0.266 18 N C 0.566 176.029 175.510 -0.078 0.000 1.175 18 N CA 0.328 53.366 53.050 -0.020 0.000 0.945 18 N CB 0.784 39.236 38.487 -0.059 0.000 1.063 18 N HN 0.531 nan 8.380 nan 0.000 0.472 19 E N 1.435 121.603 120.200 -0.054 0.000 2.285 19 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 19 E C 0.854 177.404 176.600 -0.083 0.000 0.997 19 E CA 0.581 56.949 56.400 -0.054 0.000 0.845 19 E CB 0.285 29.970 29.700 -0.026 0.000 0.782 19 E HN 0.399 nan 8.360 nan 0.000 0.491 20 K N 0.205 120.542 120.400 -0.105 0.000 2.555 20 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 20 K C 0.374 176.877 176.600 -0.162 0.000 1.032 20 K CA 0.361 56.583 56.287 -0.109 0.000 1.004 20 K CB -0.387 32.059 32.500 -0.090 0.000 0.804 20 K HN 0.070 nan 8.250 nan 0.000 0.496 21 I N 2.275 122.698 120.570 -0.246 0.000 2.353 21 I HA 0.147 4.317 4.170 -0.000 0.000 0.293 21 I C 0.417 176.430 176.117 -0.174 0.000 0.992 21 I CA -0.793 60.318 61.300 -0.316 0.000 1.268 21 I CB 1.311 38.888 38.000 -0.706 0.000 1.387 21 I HN 0.111 nan 8.210 nan 0.000 0.478 22 K N 5.989 126.319 120.400 -0.116 0.000 2.258 22 K HA 0.147 4.467 4.320 -0.000 0.000 0.264 22 K C 0.945 177.526 176.600 -0.031 0.000 1.007 22 K CA -0.745 55.507 56.287 -0.057 0.000 0.941 22 K CB 0.908 33.386 32.500 -0.036 0.000 0.966 22 K HN 0.438 nan 8.250 nan 0.000 0.480 23 K N 1.724 122.117 120.400 -0.011 0.000 2.049 23 K HA -0.326 3.994 4.320 -0.000 0.000 0.219 23 K C 1.271 177.886 176.600 0.026 0.000 1.056 23 K CA 2.434 58.726 56.287 0.009 0.000 0.946 23 K CB -0.238 32.268 32.500 0.011 0.000 0.723 23 K HN 0.795 nan 8.250 nan 0.000 0.453 24 D N 0.044 120.458 120.400 0.023 0.000 2.137 24 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 24 D C 1.903 178.237 176.300 0.057 0.000 0.970 24 D CA 0.747 54.767 54.000 0.035 0.000 0.837 24 D CB 0.118 40.932 40.800 0.023 0.000 0.981 24 D HN 0.373 nan 8.370 nan 0.000 0.475 25 E N 0.179 120.411 120.200 0.052 0.000 2.070 25 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 25 E C 2.353 179.045 176.600 0.153 0.000 1.004 25 E CA 0.732 57.183 56.400 0.086 0.000 0.805 25 E CB -0.096 29.634 29.700 0.049 0.000 0.744 25 E HN 0.130 nan 8.360 nan 0.000 0.451 26 L N 1.669 122.962 121.223 0.117 0.000 2.042 26 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 26 L C 2.401 179.415 176.870 0.240 0.000 1.076 26 L CA 1.936 56.901 54.840 0.209 0.000 0.749 26 L CB -0.428 41.695 42.059 0.107 0.000 0.893 26 L HN 0.011 nan 8.230 nan 0.000 0.432 27 K N -0.630 119.858 120.400 0.147 0.000 2.097 27 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 27 K C 2.044 178.739 176.600 0.158 0.000 1.049 27 K CA 1.545 57.906 56.287 0.124 0.000 0.933 27 K CB 0.015 32.561 32.500 0.077 0.000 0.717 27 K HN 0.359 nan 8.250 nan 0.000 0.442 28 K N -0.368 120.125 120.400 0.155 0.000 2.186 28 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 28 K C 2.082 178.815 176.600 0.222 0.000 1.052 28 K CA 0.871 57.248 56.287 0.150 0.000 0.965 28 K CB 0.215 32.771 32.500 0.094 0.000 0.746 28 K HN 0.010 nan 8.250 nan 0.000 0.457 29 S N 1.562 117.437 115.700 0.291 0.000 2.387 29 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 29 S C 1.860 176.702 174.600 0.404 0.000 1.026 29 S CA 0.831 59.264 58.200 0.387 0.000 0.972 29 S CB -0.078 63.447 63.200 0.542 0.000 0.814 29 S HN 0.172 nan 8.310 nan 0.000 0.477 30 L N 0.496 121.931 121.223 0.353 0.000 2.217 30 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 30 L C 2.473 179.496 176.870 0.253 0.000 1.107 30 L CA 0.993 55.957 54.840 0.206 0.000 0.783 30 L CB -0.423 41.679 42.059 0.072 0.000 0.919 30 L HN 0.393 nan 8.230 nan 0.000 0.442 31 H N 0.067 119.222 119.070 0.143 0.000 2.502 31 H HA 0.038 4.594 4.556 -0.000 0.000 0.283 31 H C 2.043 177.443 175.328 0.119 0.000 1.015 31 H CA 1.059 57.176 56.048 0.115 0.000 1.298 31 H CB 0.509 30.311 29.762 0.066 0.000 1.411 31 H HN 0.302 nan 8.280 nan 0.000 0.556 32 A N 0.390 123.360 122.820 0.251 0.000 2.015 32 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 32 A C 2.368 179.988 177.584 0.059 0.000 1.163 32 A CA 1.117 53.250 52.037 0.160 0.000 0.646 32 A CB -0.268 18.821 19.000 0.148 0.000 0.806 32 A HN 0.407 nan 8.150 nan 0.000 0.448 33 I N -3.581 117.005 120.570 0.027 0.000 3.445 33 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 33 I C 1.293 177.294 176.117 -0.194 0.000 1.198 33 I CA 0.356 61.555 61.300 -0.167 0.000 1.417 33 I CB -0.011 37.777 38.000 -0.353 0.000 1.205 33 I HN 0.160 nan 8.210 nan 0.000 0.448 34 F N 1.591 121.560 119.950 0.032 0.000 2.811 34 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 34 F C 2.544 178.459 175.800 0.193 0.000 1.151 34 F CA 0.501 58.665 58.000 0.272 0.000 1.412 34 F CB -0.271 38.836 39.000 0.178 0.000 1.113 34 F HN 0.064 nan 8.300 nan 0.000 0.579 35 S N 0.565 116.313 115.700 0.080 0.000 2.453 35 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 35 S C 2.001 176.603 174.600 0.003 0.000 1.005 35 S CA 0.658 58.864 58.200 0.011 0.000 0.949 35 S CB -0.437 62.770 63.200 0.011 0.000 0.774 35 S HN 0.556 nan 8.310 nan 0.000 0.510 36 R N 0.323 120.724 120.500 -0.164 0.000 2.119 36 R HA 0.204 4.544 4.340 -0.000 0.000 0.222 36 R C 1.401 177.521 176.300 -0.300 0.000 1.088 36 R CA 1.061 56.973 56.100 -0.314 0.000 0.984 36 R CB -0.958 29.023 30.300 -0.532 0.000 0.884 36 R HN 0.427 nan 8.270 nan 0.000 0.447 37 F N 0.843 120.793 119.950 0.000 0.000 2.456 37 F HA 0.321 4.848 4.527 -0.000 0.000 0.298 37 F C 1.360 177.146 175.800 -0.025 0.000 1.104 37 F CA 0.960 58.925 58.000 -0.059 0.000 1.435 37 F CB 0.028 38.931 39.000 -0.161 0.000 1.078 37 F HN 0.371 nan 8.300 nan 0.000 0.546 38 G N -0.661 108.303 108.800 0.275 0.000 2.313 38 G HA2 0.300 4.260 3.960 -0.000 0.000 0.296 38 G HA3 0.300 4.260 3.960 -0.000 0.000 0.296 38 G C -1.704 173.385 174.900 0.315 0.000 1.356 38 G CA -1.099 44.155 45.100 0.256 0.000 0.833 38 G HN 0.118 nan 8.290 nan 0.000 0.552 39 Q N -0.239 119.706 119.800 0.241 0.000 2.286 39 Q HA 0.621 4.961 4.340 -0.000 0.000 0.257 39 Q C -0.374 175.714 176.000 0.146 0.000 0.941 39 Q CA -0.375 55.529 55.803 0.169 0.000 0.912 39 Q CB 1.355 30.169 28.738 0.126 0.000 1.192 39 Q HN 0.456 nan 8.270 nan 0.000 0.410 40 I N 3.871 124.437 120.570 -0.007 0.000 2.395 40 I HA 0.021 4.191 4.170 -0.000 0.000 0.289 40 I C 0.831 176.933 176.117 -0.025 0.000 1.023 40 I CA -0.430 60.760 61.300 -0.183 0.000 1.350 40 I CB 0.881 38.645 38.000 -0.393 0.000 1.409 40 I HN 0.766 nan 8.210 nan 0.000 0.507 41 L N 3.521 124.716 121.223 -0.047 0.000 2.084 41 L HA 0.149 4.489 4.340 -0.000 0.000 0.202 41 L C 0.583 177.454 176.870 0.001 0.000 1.074 41 L CA 1.241 56.082 54.840 0.001 0.000 0.757 41 L CB 0.001 42.061 42.059 0.003 0.000 0.918 41 L HN 0.669 nan 8.230 nan 0.000 0.444 42 D N -1.568 118.812 120.400 -0.033 0.000 2.654 42 D HA 0.402 5.042 4.640 -0.000 0.000 0.231 42 D C -1.437 174.837 176.300 -0.043 0.000 1.239 42 D CA -0.444 53.548 54.000 -0.012 0.000 0.790 42 D CB 2.560 43.356 40.800 -0.007 0.000 1.480 42 D HN -0.166 nan 8.370 nan 0.000 0.442 43 I N 2.494 123.060 120.570 -0.008 0.000 2.411 43 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 43 I C -0.622 175.512 176.117 0.029 0.000 1.012 43 I CA -0.697 60.591 61.300 -0.019 0.000 1.119 43 I CB 1.558 39.542 38.000 -0.026 0.000 1.261 43 I HN 0.119 nan 8.210 nan 0.000 0.448 44 L N 7.904 129.171 121.223 0.073 0.000 2.260 44 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 44 L C -0.265 176.689 176.870 0.141 0.000 1.057 44 L CA -0.157 54.743 54.840 0.100 0.000 0.811 44 L CB 1.289 43.402 42.059 0.090 0.000 1.184 44 L HN 0.271 nan 8.230 nan 0.000 0.429 45 V N 2.523 122.491 119.914 0.089 0.000 2.588 45 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 45 V C -0.200 175.934 176.094 0.067 0.000 1.042 45 V CA -0.446 61.902 62.300 0.080 0.000 0.877 45 V CB 2.007 33.863 31.823 0.055 0.000 0.996 45 V HN 0.751 nan 8.190 nan 0.000 0.425 46 S N 3.433 119.178 115.700 0.074 0.000 2.634 46 S HA 0.731 5.201 4.470 -0.000 0.000 0.296 46 S C 0.000 174.626 174.600 0.043 0.000 1.104 46 S CA -0.636 57.596 58.200 0.055 0.000 0.920 46 S CB 2.153 65.391 63.200 0.064 0.000 1.111 46 S HN 0.703 nan 8.310 nan 0.000 0.493 47 R N 1.027 121.544 120.500 0.030 0.000 2.565 47 R HA 0.323 4.663 4.340 -0.000 0.000 0.347 47 R C 0.152 176.464 176.300 0.021 0.000 1.010 47 R CA 0.090 56.201 56.100 0.019 0.000 1.126 47 R CB 0.236 30.541 30.300 0.007 0.000 1.331 47 R HN 0.703 nan 8.270 nan 0.000 0.552 48 S N -0.641 115.077 115.700 0.030 0.000 2.600 48 S HA -0.006 4.464 4.470 -0.000 0.000 0.265 48 S C 1.265 175.884 174.600 0.032 0.000 1.325 48 S CA -0.625 57.592 58.200 0.028 0.000 1.002 48 S CB 0.910 64.129 63.200 0.031 0.000 0.921 48 S HN 0.200 nan 8.310 nan 0.000 0.554 49 L N 0.456 121.696 121.223 0.027 0.000 2.089 49 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 49 L C 2.020 178.914 176.870 0.039 0.000 1.079 49 L CA 1.970 56.827 54.840 0.028 0.000 0.758 49 L CB -0.677 41.395 42.059 0.023 0.000 0.891 49 L HN 0.744 nan 8.230 nan 0.000 0.433 50 K N -1.897 118.532 120.400 0.048 0.000 2.356 50 K HA 0.204 4.524 4.320 -0.000 0.000 0.195 50 K C 1.092 177.748 176.600 0.094 0.000 1.037 50 K CA 0.564 56.890 56.287 0.065 0.000 1.014 50 K CB 0.282 32.818 32.500 0.060 0.000 0.815 50 K HN 0.171 nan 8.250 nan 0.000 0.507 51 M N 1.089 120.742 119.600 0.090 0.000 2.412 51 M HA 0.171 4.651 4.480 -0.000 0.000 0.315 51 M C -0.436 175.913 176.300 0.083 0.000 1.092 51 M CA -0.024 55.348 55.300 0.120 0.000 0.974 51 M CB 0.225 32.906 32.600 0.134 0.000 1.437 51 M HN -0.031 nan 8.290 nan 0.000 0.524 52 R N -0.303 120.229 120.500 0.055 0.000 2.490 52 R HA 0.560 4.900 4.340 -0.000 0.000 0.278 52 R C 0.846 177.156 176.300 0.016 0.000 1.069 52 R CA 0.597 56.714 56.100 0.029 0.000 1.080 52 R CB 0.117 30.428 30.300 0.019 0.000 1.030 52 R HN 0.288 nan 8.270 nan 0.000 0.491 53 G N 0.909 109.709 108.800 -0.000 0.000 2.179 53 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 53 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 53 G C -0.382 174.480 174.900 -0.063 0.000 1.010 53 G CA 0.580 45.673 45.100 -0.013 0.000 0.736 53 G HN 0.670 nan 8.290 nan 0.000 0.513 54 Q N -1.014 118.737 119.800 -0.082 0.000 2.397 54 Q HA 0.778 5.118 4.340 -0.000 0.000 0.275 54 Q C -0.283 175.600 176.000 -0.194 0.000 1.090 54 Q CA -0.183 55.482 55.803 -0.230 0.000 0.809 54 Q CB 2.458 31.091 28.738 -0.174 0.000 1.362 54 Q HN 0.999 nan 8.270 nan 0.000 0.431 55 A N 1.484 124.072 122.820 -0.387 0.000 2.549 55 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 55 A C -1.809 175.511 177.584 -0.440 0.000 1.061 55 A CA -0.544 51.349 52.037 -0.241 0.000 0.690 55 A CB 1.020 19.919 19.000 -0.168 0.000 1.287 55 A HN 0.602 nan 8.150 nan 0.000 0.402 56 F N 1.712 121.597 119.950 -0.109 0.000 2.359 56 F HA 0.411 4.938 4.527 -0.000 0.000 0.369 56 F C 0.046 175.756 175.800 -0.149 0.000 1.084 56 F CA -0.538 57.413 58.000 -0.081 0.000 1.096 56 F CB 1.886 40.886 39.000 -0.001 0.000 1.335 56 F HN 0.269 nan 8.300 nan 0.000 0.457 57 V N 5.226 125.051 119.914 -0.149 0.000 2.427 57 V HA 0.208 4.328 4.120 -0.000 0.000 0.268 57 V C 0.364 176.302 176.094 -0.260 0.000 1.046 57 V CA -0.368 61.729 62.300 -0.338 0.000 0.970 57 V CB 0.606 32.019 31.823 -0.685 0.000 1.001 57 V HN 0.458 nan 8.190 nan 0.000 0.476 58 I N 6.076 126.499 120.570 -0.245 0.000 2.306 58 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 58 I C -0.359 175.643 176.117 -0.191 0.000 1.036 58 I CA -0.022 61.219 61.300 -0.098 0.000 1.221 58 I CB 0.451 38.441 38.000 -0.016 0.000 1.385 58 I HN 0.370 nan 8.210 nan 0.000 0.472 59 F N 5.025 125.027 119.950 0.086 0.000 2.379 59 F HA 0.312 4.839 4.527 -0.000 0.000 0.332 59 F C 1.533 177.418 175.800 0.142 0.000 1.096 59 F CA -0.458 57.603 58.000 0.101 0.000 1.105 59 F CB 1.193 40.255 39.000 0.103 0.000 1.189 59 F HN 0.406 nan 8.300 nan 0.000 0.515 60 K N 0.257 120.849 120.400 0.320 0.000 2.057 60 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 60 K C -0.012 176.787 176.600 0.332 0.000 1.050 60 K CA 1.244 57.674 56.287 0.238 0.000 0.935 60 K CB 0.200 32.798 32.500 0.164 0.000 0.715 60 K HN 0.477 nan 8.250 nan 0.000 0.439 61 E N 0.294 120.669 120.200 0.292 0.000 2.195 61 E HA 0.068 4.418 4.350 -0.000 0.000 0.271 61 E C 0.947 177.584 176.600 0.062 0.000 0.923 61 E CA -0.271 56.242 56.400 0.189 0.000 0.790 61 E CB 2.093 31.854 29.700 0.101 0.000 1.155 61 E HN -0.148 nan 8.360 nan 0.000 0.402 62 V N 1.564 121.391 119.914 -0.145 0.000 2.407 62 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 62 V C 2.340 178.360 176.094 -0.122 0.000 1.055 62 V CA 2.087 64.245 62.300 -0.236 0.000 1.049 62 V CB -0.445 31.154 31.823 -0.374 0.000 0.662 62 V HN 0.695 nan 8.190 nan 0.000 0.455 63 S N 0.301 115.947 115.700 -0.089 0.000 2.374 63 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 63 S C 2.188 176.718 174.600 -0.116 0.000 1.037 63 S CA 2.303 60.461 58.200 -0.070 0.000 1.024 63 S CB -0.313 62.866 63.200 -0.034 0.000 0.861 63 S HN 0.669 nan 8.310 nan 0.000 0.456 64 S N 1.031 116.629 115.700 -0.170 0.000 2.406 64 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 64 S C 2.165 176.295 174.600 -0.784 0.000 1.020 64 S CA 0.878 58.851 58.200 -0.377 0.000 0.965 64 S CB -0.506 62.491 63.200 -0.339 0.000 0.798 64 S HN 0.700 nan 8.310 nan 0.000 0.488 65 A N 1.556 124.040 122.820 -0.559 0.000 1.929 65 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 65 A C 2.291 179.746 177.584 -0.215 0.000 1.176 65 A CA 1.720 53.527 52.037 -0.383 0.000 0.628 65 A CB -1.189 17.842 19.000 0.052 0.000 0.816 65 A HN 0.461 nan 8.150 nan 0.000 0.444 66 T N 1.080 115.587 114.554 -0.078 0.000 2.746 66 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 66 T C 1.732 176.334 174.700 -0.163 0.000 1.039 66 T CA 1.540 63.626 62.100 -0.025 0.000 1.142 66 T CB -0.395 68.499 68.868 0.042 0.000 0.866 66 T HN 0.496 nan 8.240 nan 0.000 0.444 67 N N 1.638 120.211 118.700 -0.213 0.000 2.188 67 N HA 0.067 4.807 4.740 -0.000 0.000 0.184 67 N C 2.112 177.288 175.510 -0.557 0.000 1.018 67 N CA 1.214 54.139 53.050 -0.207 0.000 0.858 67 N CB -0.658 37.823 38.487 -0.011 0.000 0.989 67 N HN 0.439 nan 8.380 nan 0.000 0.426 68 A N 1.168 123.418 122.820 -0.950 0.000 1.930 68 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 68 A C 2.293 179.534 177.584 -0.572 0.000 1.175 68 A CA 0.795 52.034 52.037 -1.330 0.000 0.627 68 A CB -0.738 17.795 19.000 -0.779 0.000 0.815 68 A HN 0.276 nan 8.150 nan 0.000 0.443 69 L N -0.742 120.249 121.223 -0.387 0.000 2.017 69 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 69 L C 2.754 179.489 176.870 -0.225 0.000 1.073 69 L CA 1.518 56.181 54.840 -0.294 0.000 0.745 69 L CB -0.276 41.523 42.059 -0.433 0.000 0.894 69 L HN 0.324 nan 8.230 nan 0.000 0.432 70 R N -1.001 119.374 120.500 -0.209 0.000 2.096 70 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 70 R C 2.270 178.515 176.300 -0.090 0.000 1.127 70 R CA 1.676 57.703 56.100 -0.121 0.000 0.968 70 R CB -0.266 29.983 30.300 -0.085 0.000 0.861 70 R HN 0.396 nan 8.270 nan 0.000 0.440 71 S N 0.100 115.726 115.700 -0.124 0.000 2.387 71 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 71 S C 1.602 176.174 174.600 -0.047 0.000 1.041 71 S CA 0.704 58.880 58.200 -0.040 0.000 0.959 71 S CB 0.188 63.440 63.200 0.087 0.000 0.843 71 S HN 0.136 nan 8.310 nan 0.000 0.488 72 M N 1.414 120.923 119.600 -0.151 0.000 2.561 72 M HA 0.266 4.746 4.480 -0.000 0.000 0.238 72 M C 0.437 176.749 176.300 0.019 0.000 1.131 72 M CA 0.142 55.361 55.300 -0.134 0.000 1.046 72 M CB -1.414 30.992 32.600 -0.323 0.000 1.532 72 M HN 0.178 nan 8.290 nan 0.000 0.497 73 Q N 1.015 120.817 119.800 0.003 0.000 2.255 73 Q HA 0.364 4.704 4.340 -0.000 0.000 0.280 73 Q C 1.154 177.198 176.000 0.074 0.000 1.068 73 Q CA 1.461 57.278 55.803 0.024 0.000 0.911 73 Q CB 0.080 28.809 28.738 -0.014 0.000 1.157 73 Q HN 0.674 nan 8.270 nan 0.000 0.380 74 G N 3.641 112.493 108.800 0.086 0.000 2.184 74 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 74 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 74 G C -0.091 174.882 174.900 0.120 0.000 0.975 74 G CA 0.060 45.211 45.100 0.085 0.000 0.642 74 G HN 0.655 nan 8.290 nan 0.000 0.536 75 F N 3.029 122.992 119.950 0.022 0.000 2.571 75 F HA 0.483 5.010 4.527 -0.000 0.000 0.384 75 F C -1.617 174.236 175.800 0.088 0.000 1.058 75 F CA -1.751 56.270 58.000 0.035 0.000 1.200 75 F CB 0.829 39.831 39.000 0.004 0.000 1.077 75 F HN -0.035 nan 8.300 nan 0.000 0.558 76 P HA 0.051 nan 4.420 nan 0.000 0.269 76 P C -1.259 175.984 177.300 -0.096 0.000 1.252 76 P CA 0.358 63.326 63.100 -0.220 0.000 0.780 76 P CB 0.055 31.580 31.700 -0.293 0.000 0.829 77 F N 5.441 125.398 119.950 0.012 0.000 2.553 77 F HA 0.345 4.872 4.527 -0.000 0.000 0.335 77 F C -0.587 175.306 175.800 0.155 0.000 1.148 77 F CA -0.841 57.228 58.000 0.116 0.000 0.963 77 F CB 0.606 39.785 39.000 0.298 0.000 1.217 77 F HN 0.243 nan 8.300 nan 0.000 0.441 78 Y N 4.706 124.806 120.300 -0.334 0.000 3.305 78 Y HA -0.268 4.282 4.550 -0.000 0.000 0.209 78 Y C 0.696 176.525 175.900 -0.120 0.000 1.354 78 Y CA 1.104 59.037 58.100 -0.279 0.000 1.392 78 Y CB -2.057 36.180 38.460 -0.372 0.000 1.446 78 Y HN 0.804 nan 8.280 nan 0.000 0.553 79 D N -2.111 118.298 120.400 0.015 0.000 3.079 79 D HA -0.215 4.425 4.640 -0.000 0.000 0.214 79 D C 0.048 176.365 176.300 0.028 0.000 1.145 79 D CA 1.587 55.593 54.000 0.010 0.000 0.958 79 D CB -0.432 40.378 40.800 0.016 0.000 1.117 79 D HN 0.561 nan 8.370 nan 0.000 0.416 80 K N 0.041 120.479 120.400 0.063 0.000 2.513 80 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 80 K C -2.797 173.871 176.600 0.113 0.000 0.939 80 K CA -1.890 54.445 56.287 0.080 0.000 0.793 80 K CB 2.785 35.344 32.500 0.098 0.000 1.241 80 K HN -0.179 nan 8.250 nan 0.000 0.431 81 P HA 0.088 nan 4.420 nan 0.000 0.271 81 P C -0.603 176.769 177.300 0.121 0.000 1.216 81 P CA -0.038 63.114 63.100 0.086 0.000 0.771 81 P CB 0.612 32.338 31.700 0.044 0.000 0.864 82 M N 2.870 122.567 119.600 0.163 0.000 2.235 82 M HA 0.264 4.744 4.480 -0.000 0.000 0.351 82 M C 0.947 177.287 176.300 0.067 0.000 1.178 82 M CA 0.288 55.668 55.300 0.133 0.000 1.143 82 M CB 0.816 33.513 32.600 0.162 0.000 1.530 82 M HN 0.206 nan 8.290 nan 0.000 0.461 83 R N 3.381 123.893 120.500 0.020 0.000 2.409 83 R HA 0.631 4.971 4.340 -0.000 0.000 0.313 83 R C -1.753 174.523 176.300 -0.040 0.000 0.953 83 R CA -0.345 55.755 56.100 0.002 0.000 0.849 83 R CB 0.814 31.122 30.300 0.013 0.000 1.171 83 R HN 0.719 nan 8.270 nan 0.000 0.458 84 I N 3.768 124.317 120.570 -0.036 0.000 2.436 84 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 84 I C -0.190 175.885 176.117 -0.071 0.000 1.010 84 I CA -0.675 60.581 61.300 -0.073 0.000 1.098 84 I CB 2.188 40.137 38.000 -0.086 0.000 1.266 84 I HN 0.479 nan 8.210 nan 0.000 0.434 85 Q N 3.606 123.393 119.800 -0.021 0.000 2.633 85 Q HA 0.526 4.866 4.340 -0.000 0.000 0.292 85 Q C -1.516 174.436 176.000 -0.080 0.000 1.089 85 Q CA -1.008 54.771 55.803 -0.040 0.000 0.811 85 Q CB 2.183 30.975 28.738 0.089 0.000 1.472 85 Q HN 0.355 nan 8.270 nan 0.000 0.464 86 Y N 0.394 120.728 120.300 0.055 0.000 2.301 86 Y HA 0.358 4.908 4.550 -0.000 0.000 0.328 86 Y C 0.409 176.364 175.900 0.091 0.000 1.242 86 Y CA -0.499 57.639 58.100 0.063 0.000 1.323 86 Y CB 0.644 39.123 38.460 0.033 0.000 1.266 86 Y HN 0.611 nan 8.280 nan 0.000 0.527 87 A N 2.019 125.030 122.820 0.319 0.000 2.477 87 A HA 0.431 4.751 4.320 -0.000 0.000 0.246 87 A C 1.443 179.130 177.584 0.171 0.000 1.078 87 A CA 0.016 52.215 52.037 0.270 0.000 0.770 87 A CB -0.031 19.172 19.000 0.337 0.000 1.011 87 A HN 0.978 nan 8.150 nan 0.000 0.494 88 K N 1.499 121.960 120.400 0.100 0.000 2.103 88 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 88 K C 0.998 177.627 176.600 0.048 0.000 1.048 88 K CA 2.182 58.499 56.287 0.050 0.000 0.930 88 K CB -1.004 31.499 32.500 0.005 0.000 0.716 88 K HN 1.402 nan 8.250 nan 0.000 0.444 89 T N -2.001 112.589 114.554 0.060 0.000 2.901 89 T HA 0.513 4.863 4.350 -0.000 0.000 0.293 89 T C -1.335 173.402 174.700 0.062 0.000 1.084 89 T CA -0.896 61.229 62.100 0.043 0.000 1.008 89 T CB 1.681 70.559 68.868 0.016 0.000 1.170 89 T HN 0.157 nan 8.240 nan 0.000 0.509 90 D N 1.503 121.931 120.400 0.048 0.000 2.372 90 D HA 0.416 5.056 4.640 -0.000 0.000 0.243 90 D C 0.350 176.660 176.300 0.017 0.000 1.121 90 D CA -0.065 53.968 54.000 0.055 0.000 0.898 90 D CB 0.989 41.814 40.800 0.042 0.000 1.202 90 D HN 0.519 nan 8.370 nan 0.000 0.428 91 S N 0.765 116.475 115.700 0.016 0.000 2.600 91 S HA 0.022 4.492 4.470 -0.000 0.000 0.265 91 S C 0.871 175.448 174.600 -0.038 0.000 1.325 91 S CA -0.703 57.480 58.200 -0.029 0.000 1.002 91 S CB 0.746 63.934 63.200 -0.020 0.000 0.921 91 S HN 0.347 nan 8.310 nan 0.000 0.554 92 D N 1.104 121.473 120.400 -0.052 0.000 2.123 92 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 92 D C 1.635 177.910 176.300 -0.041 0.000 0.992 92 D CA 0.908 54.881 54.000 -0.045 0.000 0.833 92 D CB -0.234 40.538 40.800 -0.048 0.000 0.954 92 D HN 0.486 nan 8.370 nan 0.000 0.455 93 I N 0.232 120.778 120.570 -0.040 0.000 2.454 93 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 93 I C 1.488 177.573 176.117 -0.054 0.000 1.156 93 I CA 0.755 62.032 61.300 -0.038 0.000 1.433 93 I CB 0.233 38.216 38.000 -0.029 0.000 1.082 93 I HN -0.082 nan 8.210 nan 0.000 0.432 94 I N 0.732 121.261 120.570 -0.069 0.000 2.385 94 I HA -0.052 4.118 4.170 -0.000 0.000 0.244 94 I C 2.772 178.821 176.117 -0.113 0.000 1.089 94 I CA 1.385 62.607 61.300 -0.131 0.000 1.410 94 I CB -1.829 36.068 38.000 -0.172 0.000 1.117 94 I HN 0.173 nan 8.210 nan 0.000 0.429 95 A N 1.097 123.875 122.820 -0.070 0.000 1.933 95 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 95 A C 1.711 179.270 177.584 -0.042 0.000 1.175 95 A CA 2.000 54.008 52.037 -0.048 0.000 0.628 95 A CB -0.736 18.245 19.000 -0.030 0.000 0.814 95 A HN 0.427 nan 8.150 nan 0.000 0.444 96 K N 0.000 120.375 120.400 -0.041 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543