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 2xzm_1_6 DATA FIRST_RESID 2 DATA SEQUENCE ERDLLNPIYE EEKQKNKFKR LIQAPNSYFM DVKCAQCQNI QMIFSNAQST DATA SEQUENCE IICEKCSAIL CKPTGGKVQI QAGCAFKIKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.403 56.400 0.005 0.000 0.976 2 E CB 0.000 29.703 29.700 0.005 0.000 0.812 3 R N 1.695 122.198 120.500 0.006 0.000 2.707 3 R HA 0.411 4.751 4.340 0.000 0.000 0.272 3 R C -1.517 174.787 176.300 0.007 0.000 1.011 3 R CA -1.134 54.970 56.100 0.007 0.000 0.893 3 R CB 1.939 32.242 30.300 0.006 0.000 1.233 3 R HN 0.681 nan 8.270 nan 0.000 0.464 4 D N 1.889 122.294 120.400 0.009 0.000 2.210 4 D HA 0.079 4.719 4.640 0.000 0.000 0.249 4 D C 0.168 176.473 176.300 0.009 0.000 1.078 4 D CA -0.329 53.677 54.000 0.009 0.000 0.875 4 D CB 1.729 42.535 40.800 0.011 0.000 1.175 4 D HN 0.222 nan 8.370 nan 0.000 0.440 5 L N 4.133 125.361 121.223 0.009 0.000 2.529 5 L HA 0.156 4.496 4.340 0.000 0.000 0.223 5 L C 1.560 178.437 176.870 0.010 0.000 1.113 5 L CA 0.780 55.625 54.840 0.008 0.000 0.861 5 L CB -0.150 41.914 42.059 0.007 0.000 1.012 5 L HN 0.526 nan 8.230 nan 0.000 0.461 6 L N -1.180 120.050 121.223 0.011 0.000 2.354 6 L HA 0.161 4.501 4.340 0.000 0.000 0.212 6 L C 0.316 177.197 176.870 0.017 0.000 1.091 6 L CA 0.188 55.036 54.840 0.013 0.000 0.828 6 L CB -0.115 41.951 42.059 0.012 0.000 0.973 6 L HN 0.175 nan 8.230 nan 0.000 0.461 7 N N 1.050 119.760 118.700 0.018 0.000 2.818 7 N HA 0.246 4.986 4.740 0.000 0.000 0.301 7 N C -2.353 173.172 175.510 0.025 0.000 1.821 7 N CA -0.793 52.271 53.050 0.023 0.000 0.930 7 N CB 0.732 39.232 38.487 0.021 0.000 1.263 7 N HN 0.141 nan 8.380 nan 0.000 0.487 8 P HA 0.208 nan 4.420 nan 0.000 0.271 8 P C 0.556 177.873 177.300 0.030 0.000 1.218 8 P CA -0.223 62.888 63.100 0.018 0.000 0.780 8 P CB 1.444 33.149 31.700 0.008 0.000 0.901 9 I N 1.851 122.436 120.570 0.026 0.000 2.872 9 I HA -0.156 4.014 4.170 0.000 0.000 0.291 9 I C 1.995 178.142 176.117 0.049 0.000 1.216 9 I CA -0.007 61.322 61.300 0.047 0.000 1.424 9 I CB -0.167 37.853 38.000 0.033 0.000 1.351 9 I HN 0.434 nan 8.210 nan 0.000 0.592 10 Y N 4.026 124.329 120.300 0.006 0.000 2.200 10 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 10 Y C 2.268 178.172 175.900 0.007 0.000 1.137 10 Y CA 1.701 59.805 58.100 0.007 0.000 1.163 10 Y CB 0.072 38.534 38.460 0.004 0.000 0.988 10 Y HN 0.570 nan 8.280 nan 0.000 0.518 11 E N 0.634 120.838 120.200 0.005 0.000 2.038 11 E HA -0.209 4.141 4.350 0.000 0.000 0.195 11 E C 1.984 178.509 176.600 -0.125 0.000 1.000 11 E CA 1.564 57.935 56.400 -0.048 0.000 0.803 11 E CB -0.638 29.085 29.700 0.038 0.000 0.750 11 E HN 0.564 nan 8.360 nan 0.000 0.448 12 E N 1.236 121.389 120.200 -0.077 0.000 2.065 12 E HA -0.211 4.139 4.350 0.000 0.000 0.201 12 E C 1.854 178.390 176.600 -0.106 0.000 1.016 12 E CA 1.108 57.467 56.400 -0.068 0.000 0.818 12 E CB -0.305 29.371 29.700 -0.040 0.000 0.749 12 E HN 0.384 nan 8.360 nan 0.000 0.453 13 E N 0.521 120.628 120.200 -0.155 0.000 2.268 13 E HA -0.100 4.250 4.350 0.000 0.000 0.195 13 E C 1.921 178.383 176.600 -0.232 0.000 0.995 13 E CA 0.385 56.685 56.400 -0.168 0.000 0.836 13 E CB -0.064 29.534 29.700 -0.170 0.000 0.763 13 E HN 0.240 nan 8.360 nan 0.000 0.491 14 K N 0.644 120.840 120.400 -0.340 0.000 2.228 14 K HA -0.073 4.247 4.320 0.000 0.000 0.202 14 K C 1.920 178.438 176.600 -0.138 0.000 1.051 14 K CA 0.608 56.714 56.287 -0.302 0.000 0.960 14 K CB 0.254 32.535 32.500 -0.364 0.000 0.743 14 K HN 0.102 nan 8.250 nan 0.000 0.458 15 Q N 0.520 120.255 119.800 -0.108 0.000 2.061 15 Q HA -0.006 4.334 4.340 0.000 0.000 0.195 15 Q C 0.121 176.089 176.000 -0.055 0.000 0.967 15 Q CA 0.763 56.529 55.803 -0.063 0.000 0.829 15 Q CB 0.125 28.834 28.738 -0.047 0.000 0.900 15 Q HN 0.091 nan 8.270 nan 0.000 0.450 16 K N 1.770 122.137 120.400 -0.055 0.000 2.544 16 K HA -0.135 4.185 4.320 0.000 0.000 0.274 16 K C -0.009 176.567 176.600 -0.039 0.000 0.962 16 K CA 0.154 56.417 56.287 -0.039 0.000 0.946 16 K CB 0.034 32.516 32.500 -0.030 0.000 0.905 16 K HN 0.046 nan 8.250 nan 0.000 0.521 17 N N 1.129 119.808 118.700 -0.035 0.000 2.430 17 N HA -0.024 4.716 4.740 0.000 0.000 0.265 17 N C 0.704 176.184 175.510 -0.049 0.000 1.100 17 N CA 0.106 53.117 53.050 -0.063 0.000 0.961 17 N CB 0.817 39.255 38.487 -0.081 0.000 1.075 17 N HN 0.489 nan 8.380 nan 0.000 0.478 18 K N 2.507 122.859 120.400 -0.081 0.000 2.635 18 K HA -0.293 4.027 4.320 0.000 0.000 0.203 18 K C 0.490 177.232 176.600 0.236 0.000 0.873 18 K CA 2.126 58.407 56.287 -0.010 0.000 0.919 18 K CB -0.336 32.033 32.500 -0.220 0.000 1.309 18 K HN 0.563 nan 8.250 nan 0.000 0.542 19 F N 0.339 120.292 119.950 0.005 0.000 2.797 19 F HA 0.104 4.631 4.527 0.000 0.000 0.302 19 F C 1.622 177.422 175.800 0.001 0.000 1.130 19 F CA 0.425 58.428 58.000 0.005 0.000 1.387 19 F CB 0.123 39.126 39.000 0.006 0.000 1.107 19 F HN 0.028 nan 8.300 nan 0.000 0.577 20 K N 0.513 121.010 120.400 0.162 0.000 2.334 20 K HA 0.116 4.436 4.320 0.000 0.000 0.195 20 K C 0.737 177.371 176.600 0.056 0.000 1.045 20 K CA 0.101 56.440 56.287 0.086 0.000 1.004 20 K CB 0.226 32.752 32.500 0.044 0.000 0.837 20 K HN 0.233 nan 8.250 nan 0.000 0.510 21 R N 1.224 121.757 120.500 0.056 0.000 2.643 21 R HA 0.137 4.477 4.340 0.000 0.000 0.270 21 R C 1.591 177.912 176.300 0.035 0.000 1.061 21 R CA -0.241 55.877 56.100 0.030 0.000 1.107 21 R CB 0.492 30.806 30.300 0.024 0.000 0.999 21 R HN -0.082 nan 8.270 nan 0.000 0.460 22 L N 1.739 122.975 121.223 0.022 0.000 1.900 22 L HA -0.284 4.056 4.340 0.000 0.000 0.230 22 L C 2.252 179.136 176.870 0.024 0.000 1.089 22 L CA 1.511 56.364 54.840 0.021 0.000 0.807 22 L CB -0.448 41.622 42.059 0.017 0.000 0.895 22 L HN 0.669 nan 8.230 nan 0.000 0.430 23 I N -0.708 119.878 120.570 0.026 0.000 2.367 23 I HA -0.313 3.857 4.170 0.000 0.000 0.256 23 I C 0.922 177.059 176.117 0.034 0.000 1.132 23 I CA 0.763 62.080 61.300 0.028 0.000 1.397 23 I CB -0.357 37.664 38.000 0.034 0.000 1.074 23 I HN 0.560 nan 8.210 nan 0.000 0.435 24 Q N 0.581 120.409 119.800 0.046 0.000 2.397 24 Q HA -0.190 4.150 4.340 0.000 0.000 0.339 24 Q C -1.023 175.030 176.000 0.088 0.000 1.314 24 Q CA 0.419 56.265 55.803 0.072 0.000 0.927 24 Q CB -0.439 28.332 28.738 0.055 0.000 1.037 24 Q HN 0.485 nan 8.270 nan 0.000 0.305 25 A N 5.428 128.310 122.820 0.103 0.000 2.423 25 A HA 0.979 5.299 4.320 0.000 0.000 0.304 25 A C -2.405 175.263 177.584 0.140 0.000 1.104 25 A CA -0.829 51.277 52.037 0.115 0.000 0.757 25 A CB 1.276 20.337 19.000 0.101 0.000 1.313 25 A HN 0.562 nan 8.150 nan 0.000 0.423 26 P HA 0.243 nan 4.420 nan 0.000 0.286 26 P C -0.410 176.970 177.300 0.133 0.000 1.293 26 P CA -0.228 62.966 63.100 0.156 0.000 0.770 26 P CB 0.819 32.627 31.700 0.180 0.000 1.206 27 N N -1.746 117.023 118.700 0.115 0.000 2.460 27 N HA -0.001 4.739 4.740 0.000 0.000 0.193 27 N C 0.579 176.193 175.510 0.173 0.000 1.080 27 N CA 0.245 53.370 53.050 0.124 0.000 0.869 27 N CB -0.554 37.976 38.487 0.072 0.000 1.201 27 N HN 0.454 nan 8.380 nan 0.000 0.457 28 S N 1.155 116.892 115.700 0.061 0.000 2.549 28 S HA 0.097 4.567 4.470 0.000 0.000 0.278 28 S C -0.152 174.483 174.600 0.058 0.000 1.344 28 S CA -0.078 58.036 58.200 -0.143 0.000 1.025 28 S CB -0.137 63.011 63.200 -0.086 0.000 0.851 28 S HN 0.409 nan 8.310 nan 0.000 0.530 29 Y N -2.198 118.011 120.300 -0.152 0.000 2.728 29 Y HA 0.829 5.379 4.550 0.000 0.000 0.330 29 Y C -1.349 174.471 175.900 -0.134 0.000 1.234 29 Y CA -2.108 56.002 58.100 0.018 0.000 1.070 29 Y CB 0.601 39.078 38.460 0.029 0.000 1.300 29 Y HN 0.489 nan 8.280 nan 0.000 0.467 30 F N 2.346 122.478 119.950 0.304 0.000 2.532 30 F HA 0.739 5.266 4.527 0.000 0.000 0.321 30 F C -0.131 175.795 175.800 0.210 0.000 1.089 30 F CA -1.112 57.022 58.000 0.223 0.000 0.926 30 F CB 2.311 41.427 39.000 0.194 0.000 1.168 30 F HN 0.538 nan 8.300 nan 0.000 0.459 31 M N 0.661 120.453 119.600 0.319 0.000 2.386 31 M HA 0.581 5.061 4.480 0.000 0.000 0.293 31 M C -2.026 174.395 176.300 0.203 0.000 1.120 31 M CA -0.818 54.627 55.300 0.240 0.000 0.909 31 M CB 2.207 34.956 32.600 0.249 0.000 1.661 31 M HN 0.338 nan 8.290 nan 0.000 0.452 32 D N 2.650 123.146 120.400 0.161 0.000 2.317 32 D HA 0.468 5.108 4.640 0.000 0.000 0.252 32 D C -0.578 175.813 176.300 0.151 0.000 1.174 32 D CA 0.086 54.167 54.000 0.134 0.000 0.866 32 D CB 1.532 42.390 40.800 0.098 0.000 1.127 32 D HN 0.390 nan 8.370 nan 0.000 0.467 33 V N 3.172 123.168 119.914 0.137 0.000 2.547 33 V HA 0.377 4.497 4.120 0.000 0.000 0.299 33 V C 0.077 176.227 176.094 0.093 0.000 1.040 33 V CA -0.888 61.492 62.300 0.133 0.000 0.913 33 V CB 1.647 33.535 31.823 0.109 0.000 0.992 33 V HN 0.372 nan 8.190 nan 0.000 0.449 34 K N 2.941 123.392 120.400 0.085 0.000 2.449 34 K HA 0.423 4.743 4.320 0.000 0.000 0.257 34 K C -0.223 176.402 176.600 0.041 0.000 0.989 34 K CA -0.343 55.980 56.287 0.060 0.000 0.916 34 K CB 1.444 33.982 32.500 0.062 0.000 1.136 34 K HN 0.824 nan 8.250 nan 0.000 0.439 35 C N 1.894 121.213 119.300 0.033 0.000 2.833 35 C HA -0.071 4.389 4.460 0.000 0.000 0.394 35 C C 1.837 176.836 174.990 0.014 0.000 1.229 35 C CA 0.531 59.561 59.018 0.020 0.000 1.826 35 C CB -0.273 27.478 27.740 0.019 0.000 2.659 35 C HN 0.983 nan 8.230 nan 0.000 0.675 36 A N 2.400 125.223 122.820 0.006 0.000 2.238 36 A HA 0.153 4.473 4.320 0.000 0.000 0.208 36 A C 1.499 179.085 177.584 0.004 0.000 1.177 36 A CA 1.124 53.162 52.037 0.002 0.000 0.804 36 A CB -0.164 18.833 19.000 -0.006 0.000 0.823 36 A HN 0.980 nan 8.150 nan 0.000 0.482 37 Q N -2.163 117.642 119.800 0.007 0.000 1.898 37 Q HA 0.035 4.375 4.340 0.000 0.000 0.153 37 Q C 2.072 178.078 176.000 0.010 0.000 0.491 37 Q CA 0.372 56.179 55.803 0.008 0.000 0.755 37 Q CB -0.365 28.376 28.738 0.006 0.000 0.957 37 Q HN 0.711 nan 8.270 nan 0.000 0.334 38 C N 1.355 120.662 119.300 0.011 0.000 2.396 38 C HA -0.174 4.286 4.460 0.000 0.000 0.279 38 C C 1.307 176.307 174.990 0.016 0.000 1.229 38 C CA 1.080 60.105 59.018 0.013 0.000 1.801 38 C CB -0.640 27.109 27.740 0.014 0.000 2.050 38 C HN 0.644 nan 8.230 nan 0.000 0.491 39 Q N -0.448 119.363 119.800 0.019 0.000 2.559 39 Q HA -0.231 4.109 4.340 0.000 0.000 0.151 39 Q C 0.156 176.172 176.000 0.028 0.000 0.725 39 Q CA 1.736 57.552 55.803 0.023 0.000 1.230 39 Q CB -2.364 26.386 28.738 0.020 0.000 1.099 39 Q HN 0.883 nan 8.270 nan 0.000 1.047 40 N N 1.292 120.007 118.700 0.026 0.000 2.151 40 N HA -0.078 4.662 4.740 0.000 0.000 0.265 40 N C -0.323 175.209 175.510 0.037 0.000 1.254 40 N CA 0.803 53.871 53.050 0.029 0.000 0.823 40 N CB 0.183 38.685 38.487 0.026 0.000 1.061 40 N HN 0.326 nan 8.380 nan 0.000 0.472 41 I N 3.382 123.976 120.570 0.040 0.000 2.306 41 I HA 0.110 4.280 4.170 0.000 0.000 0.288 41 I C 0.128 176.279 176.117 0.056 0.000 1.036 41 I CA -0.361 60.970 61.300 0.051 0.000 1.221 41 I CB 0.639 38.669 38.000 0.050 0.000 1.385 41 I HN 0.447 nan 8.210 nan 0.000 0.472 42 Q N 6.332 126.171 119.800 0.065 0.000 2.306 42 Q HA 0.559 4.899 4.340 0.000 0.000 0.265 42 Q C -0.704 175.354 176.000 0.098 0.000 1.022 42 Q CA -0.876 54.970 55.803 0.072 0.000 0.853 42 Q CB 3.144 31.921 28.738 0.064 0.000 1.327 42 Q HN 0.525 nan 8.270 nan 0.000 0.449 43 M N 2.879 122.546 119.600 0.111 0.000 2.180 43 M HA 0.453 4.933 4.480 0.000 0.000 0.358 43 M C -0.596 175.814 176.300 0.184 0.000 1.233 43 M CA -0.033 55.363 55.300 0.161 0.000 1.114 43 M CB 0.520 33.221 32.600 0.168 0.000 1.594 43 M HN 0.506 nan 8.290 nan 0.000 0.467 44 I N 2.369 123.061 120.570 0.202 0.000 2.647 44 I HA 0.361 4.531 4.170 0.000 0.000 0.295 44 I C -0.942 175.259 176.117 0.141 0.000 1.078 44 I CA -0.807 60.592 61.300 0.166 0.000 1.048 44 I CB 2.479 40.538 38.000 0.098 0.000 1.239 44 I HN 0.475 nan 8.210 nan 0.000 0.421 45 F N 4.145 124.021 119.950 -0.122 0.000 2.427 45 F HA 0.181 4.708 4.527 0.000 0.000 0.352 45 F C 1.586 177.138 175.800 -0.415 0.000 1.100 45 F CA -0.418 57.309 58.000 -0.456 0.000 1.191 45 F CB 1.387 40.136 39.000 -0.419 0.000 1.128 45 F HN 0.635 nan 8.300 nan 0.000 0.533 46 S N 2.763 117.694 115.700 -1.280 0.000 2.444 46 S HA -0.280 4.190 4.470 0.000 0.000 0.244 46 S C 0.571 174.526 174.600 -1.075 0.000 1.025 46 S CA 1.707 59.149 58.200 -1.262 0.000 0.995 46 S CB -0.824 61.298 63.200 -1.795 0.000 0.781 46 S HN 0.822 nan 8.310 nan 0.000 0.496 47 N N 1.417 119.214 118.700 -1.505 0.000 2.644 47 N HA 0.517 5.257 4.740 0.000 0.000 0.313 47 N C -0.590 174.815 175.510 -0.175 0.000 1.863 47 N CA -0.172 52.466 53.050 -0.685 0.000 0.918 47 N CB 1.047 39.236 38.487 -0.497 0.000 1.320 47 N HN 0.433 nan 8.380 nan 0.000 0.490 48 A N 0.931 123.679 122.820 -0.119 0.000 2.565 48 A HA -0.051 4.269 4.320 0.000 0.000 0.237 48 A C 0.943 178.552 177.584 0.042 0.000 1.053 48 A CA 0.477 52.555 52.037 0.067 0.000 0.755 48 A CB 0.251 19.262 19.000 0.017 0.000 0.980 48 A HN 0.486 nan 8.150 nan 0.000 0.506 49 Q N 1.132 120.974 119.800 0.072 0.000 2.201 49 Q HA 0.204 4.544 4.340 0.000 0.000 0.217 49 Q C -0.130 175.885 176.000 0.025 0.000 0.860 49 Q CA 0.414 56.242 55.803 0.040 0.000 0.984 49 Q CB -0.064 28.702 28.738 0.048 0.000 1.095 49 Q HN 0.852 nan 8.270 nan 0.000 0.477 50 S N -1.405 114.309 115.700 0.023 0.000 2.672 50 S HA 0.423 4.893 4.470 0.000 0.000 0.271 50 S C -0.367 174.240 174.600 0.012 0.000 1.171 50 S CA -0.924 57.286 58.200 0.016 0.000 0.817 50 S CB 1.453 64.666 63.200 0.021 0.000 1.150 50 S HN -0.039 nan 8.310 nan 0.000 0.478 51 T N 1.934 116.493 114.554 0.009 0.000 2.897 51 T HA 0.572 4.922 4.350 0.000 0.000 0.294 51 T C -0.054 174.653 174.700 0.013 0.000 1.004 51 T CA -0.363 61.741 62.100 0.006 0.000 1.106 51 T CB -0.202 68.668 68.868 0.004 0.000 0.949 51 T HN 0.558 nan 8.240 nan 0.000 0.520 52 I N 2.279 122.857 120.570 0.013 0.000 2.465 52 I HA 0.559 4.729 4.170 0.000 0.000 0.291 52 I C -0.432 175.696 176.117 0.017 0.000 1.014 52 I CA -1.110 60.202 61.300 0.020 0.000 1.093 52 I CB 1.399 39.416 38.000 0.028 0.000 1.267 52 I HN 0.434 nan 8.210 nan 0.000 0.431 53 I N 4.159 124.740 120.570 0.019 0.000 2.676 53 I HA 0.315 4.485 4.170 0.000 0.000 0.309 53 I C 0.195 176.325 176.117 0.021 0.000 0.990 53 I CA -0.821 60.489 61.300 0.016 0.000 1.168 53 I CB 2.080 40.089 38.000 0.014 0.000 1.343 53 I HN 0.711 nan 8.210 nan 0.000 0.482 54 C N 4.605 123.916 119.300 0.019 0.000 2.349 54 C HA 0.192 4.652 4.460 0.000 0.000 0.348 54 C C 1.429 176.431 174.990 0.020 0.000 1.223 54 C CA -0.376 58.655 59.018 0.022 0.000 1.746 54 C CB -0.700 27.052 27.740 0.019 0.000 2.360 54 C HN 0.915 nan 8.230 nan 0.000 0.533 55 E N 2.439 122.652 120.200 0.022 0.000 2.393 55 E HA -0.183 4.167 4.350 0.000 0.000 0.201 55 E C 1.662 178.272 176.600 0.017 0.000 1.025 55 E CA 1.226 57.637 56.400 0.019 0.000 0.856 55 E CB 0.256 29.968 29.700 0.021 0.000 0.771 55 E HN 0.773 nan 8.360 nan 0.000 0.526 56 K N -0.148 120.262 120.400 0.017 0.000 2.005 56 K HA -0.087 4.233 4.320 0.000 0.000 0.214 56 K C 2.535 179.142 176.600 0.012 0.000 1.030 56 K CA 1.346 57.642 56.287 0.015 0.000 0.955 56 K CB -0.305 32.204 32.500 0.015 0.000 0.767 56 K HN 0.273 nan 8.250 nan 0.000 0.446 57 C N -1.417 117.890 119.300 0.012 0.000 2.863 57 C HA 0.180 4.640 4.460 0.000 0.000 0.288 57 C C 1.701 176.697 174.990 0.009 0.000 1.289 57 C CA 0.691 59.715 59.018 0.009 0.000 1.720 57 C CB 0.244 27.989 27.740 0.008 0.000 2.153 57 C HN 0.564 nan 8.230 nan 0.000 0.497 58 S N -0.808 114.897 115.700 0.009 0.000 4.707 58 S HA 0.245 4.715 4.470 0.000 0.000 0.036 58 S C 0.004 174.609 174.600 0.007 0.000 0.861 58 S CA 0.338 58.543 58.200 0.009 0.000 0.897 58 S CB -1.786 61.418 63.200 0.007 0.000 0.328 58 S HN 1.392 nan 8.310 nan 0.000 0.804 59 A N 1.376 124.201 122.820 0.007 0.000 2.346 59 A HA 0.659 4.979 4.320 0.000 0.000 0.255 59 A C 0.210 177.797 177.584 0.005 0.000 1.113 59 A CA 0.037 52.077 52.037 0.005 0.000 0.798 59 A CB 0.067 19.070 19.000 0.005 0.000 1.073 59 A HN 0.632 nan 8.150 nan 0.000 0.502 60 I N 0.837 121.408 120.570 0.001 0.000 2.321 60 I HA 0.170 4.340 4.170 0.000 0.000 0.291 60 I C 0.179 176.295 176.117 -0.002 0.000 0.998 60 I CA -0.505 60.795 61.300 -0.000 0.000 1.227 60 I CB 1.028 39.026 38.000 -0.004 0.000 1.368 60 I HN 0.441 nan 8.210 nan 0.000 0.466 61 L N 4.862 126.086 121.223 0.001 0.000 2.435 61 L HA 0.292 4.632 4.340 0.000 0.000 0.195 61 L C 0.437 177.302 176.870 -0.008 0.000 1.072 61 L CA 0.928 55.768 54.840 -0.000 0.000 0.833 61 L CB -0.278 41.790 42.059 0.014 0.000 1.081 61 L HN 0.551 nan 8.230 nan 0.000 0.485 62 C N 0.735 120.032 119.300 -0.004 0.000 2.626 62 C HA 0.598 5.058 4.460 0.000 0.000 0.310 62 C C 0.047 175.028 174.990 -0.014 0.000 1.191 62 C CA -1.276 57.734 59.018 -0.013 0.000 1.517 62 C CB 2.606 30.339 27.740 -0.013 0.000 2.102 62 C HN 0.128 nan 8.230 nan 0.000 0.479 63 K N 3.212 123.598 120.400 -0.022 0.000 2.159 63 K HA 0.553 4.873 4.320 0.000 0.000 0.266 63 K C -2.520 174.064 176.600 -0.026 0.000 0.975 63 K CA -1.836 54.439 56.287 -0.020 0.000 0.865 63 K CB 1.621 34.108 32.500 -0.021 0.000 1.087 63 K HN 0.465 nan 8.250 nan 0.000 0.446 64 P HA 0.302 nan 4.420 nan 0.000 0.282 64 P C -0.685 176.599 177.300 -0.027 0.000 1.249 64 P CA -0.209 62.876 63.100 -0.024 0.000 0.806 64 P CB 1.287 32.981 31.700 -0.010 0.000 0.984 65 T N -0.002 114.531 114.554 -0.035 0.000 2.671 65 T HA 0.523 4.873 4.350 0.000 0.000 0.300 65 T C -0.189 174.490 174.700 -0.036 0.000 1.238 65 T CA -0.576 61.504 62.100 -0.033 0.000 1.020 65 T CB 0.919 69.764 68.868 -0.039 0.000 1.503 65 T HN 0.399 nan 8.240 nan 0.000 0.497 66 G N -0.472 108.308 108.800 -0.033 0.000 2.394 66 G HA2 0.453 4.413 3.960 0.000 0.000 0.298 66 G HA3 0.453 4.413 3.960 0.000 0.000 0.298 66 G C 1.057 175.927 174.900 -0.049 0.000 1.087 66 G CA 0.545 45.625 45.100 -0.033 0.000 1.035 66 G HN 1.363 nan 8.290 nan 0.000 0.420 67 G N 2.814 111.576 108.800 -0.063 0.000 5.353 67 G HA2 -0.295 3.665 3.960 0.000 0.000 0.283 67 G HA3 -0.295 3.665 3.960 0.000 0.000 0.283 67 G C 0.847 175.658 174.900 -0.148 0.000 1.457 67 G CA 0.543 45.585 45.100 -0.097 0.000 0.951 67 G HN 1.185 nan 8.290 nan 0.000 0.731 68 K N 0.586 120.917 120.400 -0.114 0.000 2.168 68 K HA 0.649 4.969 4.320 0.000 0.000 0.258 68 K C -0.619 175.908 176.600 -0.120 0.000 1.010 68 K CA -0.380 55.834 56.287 -0.122 0.000 0.929 68 K CB 2.039 34.500 32.500 -0.064 0.000 0.998 68 K HN 0.545 nan 8.250 nan 0.000 0.479 69 V N 2.465 122.302 119.914 -0.128 0.000 2.443 69 V HA 0.116 4.236 4.120 0.000 0.000 0.293 69 V C -0.328 175.727 176.094 -0.065 0.000 1.021 69 V CA -0.859 61.381 62.300 -0.099 0.000 0.848 69 V CB 1.088 32.834 31.823 -0.127 0.000 0.998 69 V HN 0.886 nan 8.190 nan 0.000 0.424 70 Q N 4.933 124.702 119.800 -0.051 0.000 2.332 70 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 70 Q C -0.920 175.049 176.000 -0.052 0.000 0.979 70 Q CA -0.181 55.593 55.803 -0.047 0.000 0.885 70 Q CB 0.968 29.681 28.738 -0.041 0.000 1.218 70 Q HN 0.727 nan 8.270 nan 0.000 0.405 71 I N 4.169 124.696 120.570 -0.071 0.000 2.331 71 I HA 0.089 4.259 4.170 0.000 0.000 0.292 71 I C 0.197 176.268 176.117 -0.078 0.000 0.998 71 I CA -0.767 60.485 61.300 -0.080 0.000 1.267 71 I CB 1.485 39.403 38.000 -0.136 0.000 1.386 71 I HN 0.551 nan 8.210 nan 0.000 0.476 72 Q N 5.199 124.966 119.800 -0.054 0.000 2.255 72 Q HA 0.226 4.566 4.340 0.000 0.000 0.280 72 Q C 0.727 176.696 176.000 -0.053 0.000 1.068 72 Q CA 0.433 56.209 55.803 -0.045 0.000 0.911 72 Q CB 0.743 29.464 28.738 -0.028 0.000 1.157 72 Q HN 0.873 nan 8.270 nan 0.000 0.380 73 A N 2.972 125.761 122.820 -0.051 0.000 5.798 73 A HA -0.220 4.100 4.320 0.000 0.000 0.300 73 A C 0.645 178.187 177.584 -0.071 0.000 1.909 73 A CA 0.875 52.881 52.037 -0.051 0.000 0.724 73 A CB -1.529 17.450 19.000 -0.035 0.000 1.265 73 A HN 0.942 nan 8.150 nan 0.000 0.385 74 G N -1.747 107.019 108.800 -0.057 0.000 2.696 74 G HA2 0.495 4.455 3.960 0.000 0.000 0.329 74 G HA3 0.495 4.455 3.960 0.000 0.000 0.329 74 G C -0.294 174.572 174.900 -0.056 0.000 0.973 74 G CA 0.520 45.580 45.100 -0.066 0.000 1.257 74 G HN 1.207 nan 8.290 nan 0.000 0.456 75 C N 1.139 120.390 119.300 -0.082 0.000 2.667 75 C HA 0.867 5.327 4.460 0.000 0.000 0.323 75 C C 0.861 175.826 174.990 -0.043 0.000 1.214 75 C CA -0.554 58.437 59.018 -0.044 0.000 1.721 75 C CB 1.459 29.178 27.740 -0.035 0.000 2.275 75 C HN 0.912 nan 8.230 nan 0.000 0.491 76 A N 1.632 124.479 122.820 0.044 0.000 2.286 76 A HA 0.903 5.223 4.320 0.000 0.000 0.286 76 A C -0.797 176.967 177.584 0.300 0.000 1.097 76 A CA -0.071 52.055 52.037 0.149 0.000 0.821 76 A CB 0.310 19.389 19.000 0.131 0.000 1.076 76 A HN 1.262 nan 8.150 nan 0.000 0.490 77 F N -0.141 119.829 119.950 0.033 0.000 2.722 77 F HA 0.605 5.132 4.527 0.000 0.000 0.336 77 F C -0.990 174.839 175.800 0.047 0.000 1.216 77 F CA -1.737 56.292 58.000 0.048 0.000 1.065 77 F CB 0.420 39.453 39.000 0.055 0.000 1.325 77 F HN 0.639 nan 8.300 nan 0.000 0.524 78 K N 5.040 125.429 120.400 -0.018 0.000 2.156 78 K HA 0.781 5.101 4.320 0.000 0.000 0.250 78 K C -0.696 175.833 176.600 -0.118 0.000 0.955 78 K CA -0.971 55.235 56.287 -0.135 0.000 0.855 78 K CB 1.852 34.334 32.500 -0.030 0.000 1.101 78 K HN 0.875 nan 8.250 nan 0.000 0.434 79 I N 1.684 122.156 120.570 -0.163 0.000 2.313 79 I HA 0.304 4.474 4.170 0.000 0.000 0.286 79 I C -0.247 175.873 176.117 0.005 0.000 1.091 79 I CA -1.025 60.231 61.300 -0.073 0.000 1.216 79 I CB 0.843 38.705 38.000 -0.230 0.000 1.434 79 I HN 0.169 nan 8.210 nan 0.000 0.487 80 K N 6.758 127.210 120.400 0.088 0.000 2.430 80 K HA 0.123 4.443 4.320 0.000 0.000 0.280 80 K C -0.271 176.382 176.600 0.088 0.000 1.063 80 K CA 0.376 56.711 56.287 0.080 0.000 1.071 80 K CB 0.104 32.665 32.500 0.101 0.000 0.899 80 K HN 0.969 nan 8.250 nan 0.000 0.473 81 N N 0.000 118.725 118.700 0.042 0.000 1.763 81 N HA 0.000 4.740 4.740 0.000 0.000 0.220 81 N CA 0.000 53.075 53.050 0.042 0.000 0.885 81 N CB 0.000 38.513 38.487 0.044 0.000 1.341 81 N HN 0.000 nan 8.380 nan 0.000 0.667