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 2xzn_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 0.006 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 1.724 122.228 120.500 0.006 0.000 2.668 3 R HA 0.403 4.743 4.340 0.000 0.000 0.272 3 R C -1.524 174.781 176.300 0.007 0.000 1.019 3 R CA -1.128 54.976 56.100 0.007 0.000 0.894 3 R CB 1.950 32.254 30.300 0.006 0.000 1.228 3 R HN 0.681 nan 8.270 nan 0.000 0.460 4 D N 1.963 122.368 120.400 0.009 0.000 2.210 4 D HA 0.077 4.717 4.640 0.000 0.000 0.249 4 D C 0.178 176.484 176.300 0.010 0.000 1.078 4 D CA -0.328 53.678 54.000 0.009 0.000 0.875 4 D CB 1.715 42.522 40.800 0.011 0.000 1.175 4 D HN 0.225 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 0.155 4.495 4.340 0.000 0.000 0.223 5 L C 1.554 178.430 176.870 0.011 0.000 1.113 5 L CA 0.785 55.630 54.840 0.009 0.000 0.861 5 L CB -0.147 41.917 42.059 0.008 0.000 1.012 5 L HN 0.527 nan 8.230 nan 0.000 0.461 6 L N -1.199 120.031 121.223 0.012 0.000 2.408 6 L HA 0.169 4.509 4.340 0.000 0.000 0.215 6 L C 0.302 177.182 176.870 0.018 0.000 1.081 6 L CA 0.171 55.019 54.840 0.014 0.000 0.840 6 L CB -0.101 41.965 42.059 0.012 0.000 1.002 6 L HN 0.173 nan 8.230 nan 0.000 0.468 7 N N 1.029 119.740 118.700 0.018 0.000 2.818 7 N HA 0.246 4.986 4.740 0.000 0.000 0.301 7 N C -2.359 173.166 175.510 0.026 0.000 1.821 7 N CA -0.775 52.289 53.050 0.024 0.000 0.930 7 N CB 0.755 39.255 38.487 0.021 0.000 1.263 7 N HN 0.137 nan 8.380 nan 0.000 0.487 8 P HA 0.211 nan 4.420 nan 0.000 0.271 8 P C 0.550 177.869 177.300 0.031 0.000 1.218 8 P CA -0.220 62.891 63.100 0.019 0.000 0.780 8 P CB 1.449 33.154 31.700 0.009 0.000 0.901 9 I N 1.831 122.418 120.570 0.027 0.000 2.872 9 I HA -0.153 4.017 4.170 0.000 0.000 0.291 9 I C 1.989 178.137 176.117 0.052 0.000 1.216 9 I CA -0.014 61.315 61.300 0.049 0.000 1.424 9 I CB -0.163 37.858 38.000 0.035 0.000 1.351 9 I HN 0.433 nan 8.210 nan 0.000 0.592 10 Y N 3.934 124.238 120.300 0.006 0.000 2.200 10 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 10 Y C 2.272 178.176 175.900 0.007 0.000 1.137 10 Y CA 1.685 59.789 58.100 0.007 0.000 1.163 10 Y CB 0.074 38.536 38.460 0.004 0.000 0.988 10 Y HN 0.569 nan 8.280 nan 0.000 0.518 11 E N 0.652 120.862 120.200 0.016 0.000 2.038 11 E HA -0.212 4.138 4.350 0.000 0.000 0.195 11 E C 1.980 178.508 176.600 -0.121 0.000 1.000 11 E CA 1.579 57.955 56.400 -0.041 0.000 0.803 11 E CB -0.642 29.083 29.700 0.041 0.000 0.750 11 E HN 0.562 nan 8.360 nan 0.000 0.448 12 E N 1.234 121.389 120.200 -0.075 0.000 2.065 12 E HA -0.212 4.138 4.350 0.000 0.000 0.201 12 E C 1.862 178.399 176.600 -0.106 0.000 1.016 12 E CA 1.120 57.479 56.400 -0.067 0.000 0.818 12 E CB -0.323 29.354 29.700 -0.038 0.000 0.749 12 E HN 0.380 nan 8.360 nan 0.000 0.453 13 E N 0.540 120.649 120.200 -0.153 0.000 2.268 13 E HA -0.109 4.241 4.350 0.000 0.000 0.195 13 E C 1.927 178.389 176.600 -0.230 0.000 0.995 13 E CA 0.418 56.718 56.400 -0.166 0.000 0.836 13 E CB -0.082 29.517 29.700 -0.169 0.000 0.763 13 E HN 0.241 nan 8.360 nan 0.000 0.491 14 K N 0.624 120.821 120.400 -0.338 0.000 2.228 14 K HA -0.075 4.245 4.320 0.000 0.000 0.202 14 K C 1.914 178.431 176.600 -0.138 0.000 1.051 14 K CA 0.605 56.711 56.287 -0.302 0.000 0.960 14 K CB 0.247 32.528 32.500 -0.365 0.000 0.743 14 K HN 0.106 nan 8.250 nan 0.000 0.458 15 Q N 0.470 120.205 119.800 -0.108 0.000 2.061 15 Q HA 0.000 4.340 4.340 0.000 0.000 0.195 15 Q C 0.124 176.091 176.000 -0.055 0.000 0.967 15 Q CA 0.725 56.490 55.803 -0.063 0.000 0.829 15 Q CB 0.151 28.861 28.738 -0.047 0.000 0.900 15 Q HN 0.087 nan 8.270 nan 0.000 0.450 16 K N 1.763 122.130 120.400 -0.055 0.000 2.505 16 K HA -0.125 4.195 4.320 0.000 0.000 0.272 16 K C -0.019 176.558 176.600 -0.040 0.000 0.963 16 K CA 0.130 56.394 56.287 -0.039 0.000 0.932 16 K CB 0.051 32.533 32.500 -0.030 0.000 0.924 16 K HN 0.039 nan 8.250 nan 0.000 0.520 17 N N 1.189 119.867 118.700 -0.035 0.000 2.430 17 N HA -0.029 4.711 4.740 0.000 0.000 0.265 17 N C 0.718 176.199 175.510 -0.049 0.000 1.100 17 N CA 0.125 53.137 53.050 -0.063 0.000 0.961 17 N CB 0.793 39.233 38.487 -0.078 0.000 1.075 17 N HN 0.482 nan 8.380 nan 0.000 0.478 18 K N 2.533 122.882 120.400 -0.084 0.000 2.635 18 K HA -0.294 4.026 4.320 0.000 0.000 0.203 18 K C 0.516 177.252 176.600 0.227 0.000 0.873 18 K CA 2.109 58.388 56.287 -0.015 0.000 0.919 18 K CB -0.327 32.039 32.500 -0.224 0.000 1.309 18 K HN 0.561 nan 8.250 nan 0.000 0.542 19 F N 0.347 120.300 119.950 0.005 0.000 2.797 19 F HA 0.096 4.623 4.527 0.000 0.000 0.302 19 F C 1.653 177.454 175.800 0.001 0.000 1.130 19 F CA 0.453 58.456 58.000 0.005 0.000 1.387 19 F CB 0.107 39.111 39.000 0.006 0.000 1.107 19 F HN 0.028 nan 8.300 nan 0.000 0.577 20 K N 0.521 121.018 120.400 0.162 0.000 2.334 20 K HA 0.111 4.431 4.320 0.000 0.000 0.195 20 K C 0.745 177.379 176.600 0.057 0.000 1.045 20 K CA 0.103 56.442 56.287 0.087 0.000 1.004 20 K CB 0.207 32.734 32.500 0.045 0.000 0.837 20 K HN 0.233 nan 8.250 nan 0.000 0.510 21 R N 1.184 121.718 120.500 0.056 0.000 2.643 21 R HA 0.131 4.471 4.340 0.000 0.000 0.270 21 R C 1.612 177.933 176.300 0.036 0.000 1.061 21 R CA -0.242 55.876 56.100 0.030 0.000 1.107 21 R CB 0.483 30.797 30.300 0.024 0.000 0.999 21 R HN -0.082 nan 8.270 nan 0.000 0.460 22 L N 1.639 122.875 121.223 0.022 0.000 1.900 22 L HA -0.279 4.061 4.340 0.000 0.000 0.230 22 L C 2.262 179.146 176.870 0.024 0.000 1.089 22 L CA 1.503 56.355 54.840 0.021 0.000 0.807 22 L CB -0.444 41.625 42.059 0.018 0.000 0.895 22 L HN 0.666 nan 8.230 nan 0.000 0.430 23 I N -0.723 119.863 120.570 0.026 0.000 2.367 23 I HA -0.314 3.856 4.170 0.000 0.000 0.256 23 I C 0.918 177.055 176.117 0.034 0.000 1.132 23 I CA 0.779 62.096 61.300 0.028 0.000 1.397 23 I CB -0.341 37.680 38.000 0.035 0.000 1.074 23 I HN 0.562 nan 8.210 nan 0.000 0.435 24 Q N 0.559 120.388 119.800 0.047 0.000 2.397 24 Q HA -0.187 4.153 4.340 0.000 0.000 0.339 24 Q C -1.030 175.024 176.000 0.089 0.000 1.314 24 Q CA 0.404 56.251 55.803 0.074 0.000 0.927 24 Q CB -0.451 28.321 28.738 0.057 0.000 1.037 24 Q HN 0.483 nan 8.270 nan 0.000 0.305 25 A N 5.414 128.297 122.820 0.103 0.000 2.423 25 A HA 0.981 5.301 4.320 0.000 0.000 0.304 25 A C -2.403 175.265 177.584 0.139 0.000 1.104 25 A CA -0.835 51.271 52.037 0.116 0.000 0.757 25 A CB 1.267 20.328 19.000 0.101 0.000 1.313 25 A HN 0.561 nan 8.150 nan 0.000 0.423 26 P HA 0.243 nan 4.420 nan 0.000 0.286 26 P C -0.403 176.976 177.300 0.131 0.000 1.293 26 P CA -0.233 62.960 63.100 0.154 0.000 0.770 26 P CB 0.812 32.619 31.700 0.180 0.000 1.206 27 N N -1.729 117.039 118.700 0.112 0.000 2.460 27 N HA -0.002 4.738 4.740 0.000 0.000 0.193 27 N C 0.587 176.199 175.510 0.170 0.000 1.080 27 N CA 0.252 53.375 53.050 0.122 0.000 0.869 27 N CB -0.595 37.934 38.487 0.070 0.000 1.201 27 N HN 0.455 nan 8.380 nan 0.000 0.457 28 S N 1.152 116.884 115.700 0.053 0.000 2.550 28 S HA 0.094 4.564 4.470 0.000 0.000 0.285 28 S C -0.156 174.473 174.600 0.049 0.000 1.326 28 S CA -0.093 58.013 58.200 -0.156 0.000 1.037 28 S CB -0.148 62.992 63.200 -0.100 0.000 0.838 28 S HN 0.409 nan 8.310 nan 0.000 0.519 29 Y N -2.105 118.106 120.300 -0.149 0.000 2.728 29 Y HA 0.831 5.381 4.550 0.000 0.000 0.330 29 Y C -1.339 174.481 175.900 -0.134 0.000 1.234 29 Y CA -2.110 56.002 58.100 0.019 0.000 1.070 29 Y CB 0.605 39.083 38.460 0.029 0.000 1.300 29 Y HN 0.492 nan 8.280 nan 0.000 0.467 30 F N 2.337 122.470 119.950 0.304 0.000 2.532 30 F HA 0.740 5.267 4.527 0.000 0.000 0.321 30 F C -0.129 175.798 175.800 0.212 0.000 1.089 30 F CA -1.104 57.030 58.000 0.224 0.000 0.926 30 F CB 2.317 41.434 39.000 0.195 0.000 1.168 30 F HN 0.542 nan 8.300 nan 0.000 0.459 31 M N 0.657 120.450 119.600 0.321 0.000 2.386 31 M HA 0.578 5.058 4.480 0.000 0.000 0.293 31 M C -2.035 174.388 176.300 0.205 0.000 1.120 31 M CA -0.818 54.627 55.300 0.242 0.000 0.909 31 M CB 2.206 34.957 32.600 0.251 0.000 1.661 31 M HN 0.337 nan 8.290 nan 0.000 0.452 32 D N 2.696 123.194 120.400 0.163 0.000 2.325 32 D HA 0.462 5.102 4.640 0.000 0.000 0.251 32 D C -0.563 175.828 176.300 0.152 0.000 1.196 32 D CA 0.085 54.167 54.000 0.135 0.000 0.866 32 D CB 1.499 42.358 40.800 0.098 0.000 1.101 32 D HN 0.390 nan 8.370 nan 0.000 0.476 33 V N 3.195 123.192 119.914 0.138 0.000 2.547 33 V HA 0.370 4.490 4.120 0.000 0.000 0.299 33 V C 0.106 176.256 176.094 0.093 0.000 1.040 33 V CA -0.879 61.501 62.300 0.133 0.000 0.913 33 V CB 1.606 33.494 31.823 0.108 0.000 0.992 33 V HN 0.368 nan 8.190 nan 0.000 0.449 34 K N 2.970 123.421 120.400 0.085 0.000 2.449 34 K HA 0.424 4.744 4.320 0.000 0.000 0.257 34 K C -0.231 176.394 176.600 0.041 0.000 0.989 34 K CA -0.344 55.979 56.287 0.060 0.000 0.916 34 K CB 1.447 33.984 32.500 0.062 0.000 1.136 34 K HN 0.817 nan 8.250 nan 0.000 0.439 35 C N 1.930 121.250 119.300 0.033 0.000 2.833 35 C HA -0.067 4.393 4.460 0.000 0.000 0.394 35 C C 1.843 176.842 174.990 0.014 0.000 1.229 35 C CA 0.510 59.541 59.018 0.020 0.000 1.826 35 C CB -0.285 27.466 27.740 0.019 0.000 2.659 35 C HN 0.985 nan 8.230 nan 0.000 0.675 36 A N 2.459 125.283 122.820 0.006 0.000 2.238 36 A HA 0.145 4.465 4.320 0.000 0.000 0.208 36 A C 1.491 179.078 177.584 0.004 0.000 1.177 36 A CA 1.147 53.185 52.037 0.002 0.000 0.804 36 A CB -0.164 18.832 19.000 -0.006 0.000 0.823 36 A HN 0.981 nan 8.150 nan 0.000 0.482 37 Q N -2.192 117.612 119.800 0.007 0.000 1.898 37 Q HA 0.036 4.376 4.340 0.000 0.000 0.153 37 Q C 2.065 178.071 176.000 0.011 0.000 0.491 37 Q CA 0.360 56.167 55.803 0.008 0.000 0.755 37 Q CB -0.359 28.382 28.738 0.006 0.000 0.957 37 Q HN 0.712 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 -0.176 4.284 4.460 0.000 0.000 0.279 38 C C 1.305 176.305 174.990 0.016 0.000 1.229 38 C CA 1.082 60.107 59.018 0.013 0.000 1.801 38 C CB -0.641 27.108 27.740 0.014 0.000 2.050 38 C HN 0.646 nan 8.230 nan 0.000 0.491 39 Q N -0.458 119.353 119.800 0.019 0.000 2.559 39 Q HA -0.231 4.109 4.340 0.000 0.000 0.151 39 Q C 0.162 176.179 176.000 0.028 0.000 0.725 39 Q CA 1.747 57.564 55.803 0.023 0.000 1.230 39 Q CB -2.362 26.388 28.738 0.021 0.000 1.099 39 Q HN 0.884 nan 8.270 nan 0.000 1.047 40 N N 1.315 120.030 118.700 0.026 0.000 2.151 40 N HA -0.084 4.656 4.740 0.000 0.000 0.265 40 N C -0.329 175.204 175.510 0.037 0.000 1.254 40 N CA 0.811 53.879 53.050 0.029 0.000 0.823 40 N CB 0.177 38.680 38.487 0.027 0.000 1.061 40 N HN 0.330 nan 8.380 nan 0.000 0.472 41 I N 3.411 124.005 120.570 0.040 0.000 2.306 41 I HA 0.110 4.280 4.170 0.000 0.000 0.288 41 I C 0.141 176.291 176.117 0.056 0.000 1.036 41 I CA -0.363 60.968 61.300 0.052 0.000 1.221 41 I CB 0.641 38.671 38.000 0.050 0.000 1.385 41 I HN 0.448 nan 8.210 nan 0.000 0.472 42 Q N 6.345 126.184 119.800 0.066 0.000 2.306 42 Q HA 0.560 4.900 4.340 0.000 0.000 0.265 42 Q C -0.712 175.348 176.000 0.099 0.000 1.022 42 Q CA -0.878 54.969 55.803 0.073 0.000 0.853 42 Q CB 3.144 31.920 28.738 0.065 0.000 1.327 42 Q HN 0.525 nan 8.270 nan 0.000 0.449 43 M N 2.930 122.598 119.600 0.113 0.000 2.188 43 M HA 0.453 4.933 4.480 0.000 0.000 0.357 43 M C -0.601 175.812 176.300 0.187 0.000 1.204 43 M CA -0.034 55.364 55.300 0.164 0.000 1.095 43 M CB 0.501 33.203 32.600 0.172 0.000 1.604 43 M HN 0.503 nan 8.290 nan 0.000 0.464 44 I N 2.377 123.070 120.570 0.204 0.000 2.647 44 I HA 0.369 4.539 4.170 0.000 0.000 0.295 44 I C -0.939 175.262 176.117 0.139 0.000 1.078 44 I CA -0.814 60.586 61.300 0.167 0.000 1.048 44 I CB 2.481 40.540 38.000 0.098 0.000 1.239 44 I HN 0.473 nan 8.210 nan 0.000 0.421 45 F N 4.065 123.938 119.950 -0.128 0.000 2.410 45 F HA 0.182 4.709 4.527 0.000 0.000 0.348 45 F C 1.586 177.136 175.800 -0.417 0.000 1.106 45 F CA -0.443 57.279 58.000 -0.464 0.000 1.163 45 F CB 1.391 40.138 39.000 -0.422 0.000 1.129 45 F HN 0.634 nan 8.300 nan 0.000 0.516 46 S N 2.776 117.713 115.700 -1.272 0.000 2.444 46 S HA -0.279 4.191 4.470 0.000 0.000 0.244 46 S C 0.577 174.532 174.600 -1.075 0.000 1.025 46 S CA 1.705 59.154 58.200 -1.253 0.000 0.995 46 S CB -0.817 61.295 63.200 -1.812 0.000 0.781 46 S HN 0.821 nan 8.310 nan 0.000 0.496 47 N N 1.446 119.234 118.700 -1.520 0.000 2.644 47 N HA 0.518 5.258 4.740 0.000 0.000 0.313 47 N C -0.604 174.794 175.510 -0.186 0.000 1.863 47 N CA -0.174 52.452 53.050 -0.707 0.000 0.918 47 N CB 1.040 39.217 38.487 -0.516 0.000 1.320 47 N HN 0.435 nan 8.380 nan 0.000 0.490 48 A N 0.938 123.683 122.820 -0.124 0.000 2.546 48 A HA -0.048 4.272 4.320 0.000 0.000 0.243 48 A C 0.948 178.557 177.584 0.041 0.000 1.063 48 A CA 0.461 52.537 52.037 0.065 0.000 0.757 48 A CB 0.249 19.259 19.000 0.017 0.000 0.991 48 A HN 0.489 nan 8.150 nan 0.000 0.503 49 Q N 1.185 121.028 119.800 0.071 0.000 2.201 49 Q HA 0.199 4.539 4.340 0.000 0.000 0.217 49 Q C -0.098 175.917 176.000 0.025 0.000 0.860 49 Q CA 0.420 56.247 55.803 0.040 0.000 0.984 49 Q CB -0.065 28.702 28.738 0.048 0.000 1.095 49 Q HN 0.853 nan 8.270 nan 0.000 0.477 50 S N -1.386 114.328 115.700 0.024 0.000 2.643 50 S HA 0.433 4.903 4.470 0.000 0.000 0.270 50 S C -0.350 174.257 174.600 0.012 0.000 1.166 50 S CA -0.915 57.295 58.200 0.017 0.000 0.815 50 S CB 1.484 64.697 63.200 0.021 0.000 1.139 50 S HN -0.040 nan 8.310 nan 0.000 0.472 51 T N 1.912 116.471 114.554 0.009 0.000 2.897 51 T HA 0.574 4.924 4.350 0.000 0.000 0.294 51 T C -0.052 174.656 174.700 0.013 0.000 1.004 51 T CA -0.369 61.735 62.100 0.006 0.000 1.106 51 T CB -0.192 68.678 68.868 0.004 0.000 0.949 51 T HN 0.565 nan 8.240 nan 0.000 0.520 52 I N 2.112 122.690 120.570 0.013 0.000 2.465 52 I HA 0.563 4.733 4.170 0.000 0.000 0.291 52 I C -0.472 175.655 176.117 0.017 0.000 1.014 52 I CA -1.116 60.197 61.300 0.021 0.000 1.093 52 I CB 1.419 39.437 38.000 0.029 0.000 1.267 52 I HN 0.434 nan 8.210 nan 0.000 0.431 53 I N 4.151 124.732 120.570 0.019 0.000 2.707 53 I HA 0.314 4.484 4.170 0.000 0.000 0.309 53 I C 0.176 176.305 176.117 0.021 0.000 1.001 53 I CA -0.820 60.490 61.300 0.017 0.000 1.129 53 I CB 2.096 40.104 38.000 0.014 0.000 1.308 53 I HN 0.711 nan 8.210 nan 0.000 0.466 54 C N 4.725 124.037 119.300 0.019 0.000 2.349 54 C HA 0.187 4.647 4.460 0.000 0.000 0.348 54 C C 1.445 176.447 174.990 0.020 0.000 1.223 54 C CA -0.366 58.665 59.018 0.022 0.000 1.746 54 C CB -0.739 27.013 27.740 0.019 0.000 2.360 54 C HN 0.914 nan 8.230 nan 0.000 0.533 55 E N 2.463 122.676 120.200 0.022 0.000 2.393 55 E HA -0.184 4.166 4.350 0.000 0.000 0.201 55 E C 1.672 178.282 176.600 0.017 0.000 1.025 55 E CA 1.236 57.648 56.400 0.020 0.000 0.856 55 E CB 0.254 29.967 29.700 0.022 0.000 0.771 55 E HN 0.772 nan 8.360 nan 0.000 0.526 56 K N -0.138 120.272 120.400 0.017 0.000 2.005 56 K HA -0.090 4.230 4.320 0.000 0.000 0.214 56 K C 2.538 179.145 176.600 0.012 0.000 1.030 56 K CA 1.358 57.654 56.287 0.015 0.000 0.955 56 K CB -0.310 32.199 32.500 0.016 0.000 0.767 56 K HN 0.275 nan 8.250 nan 0.000 0.446 57 C N -1.424 117.883 119.300 0.012 0.000 2.863 57 C HA 0.178 4.638 4.460 0.000 0.000 0.288 57 C C 1.709 176.704 174.990 0.009 0.000 1.289 57 C CA 0.705 59.729 59.018 0.009 0.000 1.720 57 C CB 0.242 27.987 27.740 0.008 0.000 2.153 57 C HN 0.567 nan 8.230 nan 0.000 0.497 58 S N -0.816 114.890 115.700 0.009 0.000 4.707 58 S HA 0.242 4.712 4.470 0.000 0.000 0.036 58 S C 0.011 174.616 174.600 0.007 0.000 0.861 58 S CA 0.345 58.550 58.200 0.009 0.000 0.897 58 S CB -1.793 61.411 63.200 0.007 0.000 0.328 58 S HN 1.402 nan 8.310 nan 0.000 0.804 59 A N 1.381 124.205 122.820 0.008 0.000 2.346 59 A HA 0.652 4.972 4.320 0.000 0.000 0.255 59 A C 0.207 177.794 177.584 0.005 0.000 1.113 59 A CA 0.059 52.099 52.037 0.005 0.000 0.798 59 A CB 0.058 19.061 19.000 0.005 0.000 1.073 59 A HN 0.635 nan 8.150 nan 0.000 0.502 60 I N 0.869 121.440 120.570 0.002 0.000 2.321 60 I HA 0.171 4.341 4.170 0.000 0.000 0.291 60 I C 0.175 176.291 176.117 -0.002 0.000 0.998 60 I CA -0.503 60.797 61.300 0.000 0.000 1.227 60 I CB 1.030 39.028 38.000 -0.004 0.000 1.368 60 I HN 0.440 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 0.293 4.633 4.340 0.000 0.000 0.195 61 L C 0.440 177.305 176.870 -0.008 0.000 1.072 61 L CA 0.923 55.763 54.840 -0.000 0.000 0.833 61 L CB -0.283 41.785 42.059 0.014 0.000 1.081 61 L HN 0.551 nan 8.230 nan 0.000 0.485 62 C N 0.741 120.039 119.300 -0.004 0.000 2.626 62 C HA 0.598 5.058 4.460 0.000 0.000 0.310 62 C C 0.048 175.029 174.990 -0.014 0.000 1.191 62 C CA -1.290 57.720 59.018 -0.013 0.000 1.517 62 C CB 2.606 30.338 27.740 -0.012 0.000 2.102 62 C HN 0.127 nan 8.230 nan 0.000 0.479 63 K N 3.213 123.599 120.400 -0.022 0.000 2.159 63 K HA 0.546 4.866 4.320 0.000 0.000 0.266 63 K C -2.516 174.068 176.600 -0.026 0.000 0.975 63 K CA -1.826 54.449 56.287 -0.020 0.000 0.865 63 K CB 1.611 34.098 32.500 -0.022 0.000 1.087 63 K HN 0.468 nan 8.250 nan 0.000 0.446 64 P HA 0.292 nan 4.420 nan 0.000 0.282 64 P C -0.679 176.605 177.300 -0.027 0.000 1.249 64 P CA -0.203 62.882 63.100 -0.024 0.000 0.806 64 P CB 1.269 32.963 31.700 -0.011 0.000 0.984 65 T N 0.035 114.568 114.554 -0.035 0.000 2.671 65 T HA 0.525 4.875 4.350 0.000 0.000 0.300 65 T C -0.171 174.507 174.700 -0.036 0.000 1.238 65 T CA -0.579 61.500 62.100 -0.034 0.000 1.020 65 T CB 0.929 69.773 68.868 -0.040 0.000 1.503 65 T HN 0.398 nan 8.240 nan 0.000 0.497 66 G N -0.481 108.299 108.800 -0.033 0.000 2.394 66 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 66 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 66 G C 1.062 175.932 174.900 -0.050 0.000 1.087 66 G CA 0.536 45.616 45.100 -0.034 0.000 1.035 66 G HN 1.363 nan 8.290 nan 0.000 0.420 67 G N 2.798 111.559 108.800 -0.065 0.000 5.045 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.229 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.229 67 G C 0.847 175.657 174.900 -0.151 0.000 1.440 67 G CA 0.558 45.599 45.100 -0.099 0.000 0.936 67 G HN 1.188 nan 8.290 nan 0.000 0.690 68 K N 0.601 120.932 120.400 -0.115 0.000 2.168 68 K HA 0.648 4.968 4.320 0.000 0.000 0.258 68 K C -0.619 175.909 176.600 -0.120 0.000 1.010 68 K CA -0.392 55.822 56.287 -0.122 0.000 0.929 68 K CB 2.066 34.527 32.500 -0.064 0.000 0.998 68 K HN 0.538 nan 8.250 nan 0.000 0.479 69 V N 2.566 122.403 119.914 -0.128 0.000 2.443 69 V HA 0.119 4.239 4.120 0.000 0.000 0.293 69 V C -0.308 175.747 176.094 -0.065 0.000 1.021 69 V CA -0.864 61.376 62.300 -0.099 0.000 0.848 69 V CB 1.081 32.827 31.823 -0.129 0.000 0.998 69 V HN 0.889 nan 8.190 nan 0.000 0.424 70 Q N 4.901 124.671 119.800 -0.051 0.000 2.332 70 Q HA 0.409 4.749 4.340 0.000 0.000 0.263 70 Q C -0.915 175.054 176.000 -0.052 0.000 0.979 70 Q CA -0.180 55.594 55.803 -0.047 0.000 0.885 70 Q CB 0.961 29.674 28.738 -0.041 0.000 1.218 70 Q HN 0.727 nan 8.270 nan 0.000 0.405 71 I N 4.128 124.656 120.570 -0.071 0.000 2.331 71 I HA 0.091 4.261 4.170 0.000 0.000 0.292 71 I C 0.191 176.262 176.117 -0.077 0.000 0.998 71 I CA -0.776 60.477 61.300 -0.079 0.000 1.267 71 I CB 1.493 39.412 38.000 -0.135 0.000 1.386 71 I HN 0.549 nan 8.210 nan 0.000 0.476 72 Q N 5.189 124.957 119.800 -0.053 0.000 2.255 72 Q HA 0.238 4.578 4.340 0.000 0.000 0.280 72 Q C 0.716 176.685 176.000 -0.052 0.000 1.068 72 Q CA 0.407 56.183 55.803 -0.044 0.000 0.911 72 Q CB 0.768 29.489 28.738 -0.028 0.000 1.157 72 Q HN 0.871 nan 8.270 nan 0.000 0.380 73 A N 2.969 125.758 122.820 -0.051 0.000 5.798 73 A HA -0.220 4.100 4.320 0.000 0.000 0.300 73 A C 0.646 178.188 177.584 -0.070 0.000 1.909 73 A CA 0.858 52.865 52.037 -0.050 0.000 0.724 73 A CB -1.525 17.454 19.000 -0.034 0.000 1.265 73 A HN 0.939 nan 8.150 nan 0.000 0.385 74 G N -1.730 107.036 108.800 -0.057 0.000 2.663 74 G HA2 0.493 4.453 3.960 0.000 0.000 0.320 74 G HA3 0.493 4.453 3.960 0.000 0.000 0.320 74 G C -0.268 174.599 174.900 -0.055 0.000 0.937 74 G CA 0.521 45.582 45.100 -0.065 0.000 1.332 74 G HN 1.200 nan 8.290 nan 0.000 0.461 75 C N 1.111 120.363 119.300 -0.081 0.000 2.562 75 C HA 0.869 5.329 4.460 0.000 0.000 0.332 75 C C 0.860 175.825 174.990 -0.041 0.000 1.201 75 C CA -0.548 58.444 59.018 -0.043 0.000 1.803 75 C CB 1.483 29.202 27.740 -0.034 0.000 2.328 75 C HN 0.908 nan 8.230 nan 0.000 0.500 76 A N 1.565 124.411 122.820 0.044 0.000 2.302 76 A HA 0.901 5.221 4.320 0.000 0.000 0.285 76 A C -0.806 176.955 177.584 0.294 0.000 1.105 76 A CA -0.081 52.044 52.037 0.147 0.000 0.816 76 A CB 0.312 19.389 19.000 0.130 0.000 1.067 76 A HN 1.244 nan 8.150 nan 0.000 0.489 77 F N -0.045 119.925 119.950 0.033 0.000 2.722 77 F HA 0.605 5.132 4.527 0.000 0.000 0.336 77 F C -0.973 174.855 175.800 0.046 0.000 1.216 77 F CA -1.744 56.284 58.000 0.048 0.000 1.065 77 F CB 0.426 39.459 39.000 0.055 0.000 1.325 77 F HN 0.636 nan 8.300 nan 0.000 0.524 78 K N 5.035 125.425 120.400 -0.017 0.000 2.156 78 K HA 0.782 5.102 4.320 0.000 0.000 0.250 78 K C -0.706 175.823 176.600 -0.117 0.000 0.955 78 K CA -0.966 55.240 56.287 -0.135 0.000 0.855 78 K CB 1.850 34.332 32.500 -0.031 0.000 1.101 78 K HN 0.878 nan 8.250 nan 0.000 0.434 79 I N 1.626 122.099 120.570 -0.161 0.000 2.347 79 I HA 0.309 4.479 4.170 0.000 0.000 0.283 79 I C -0.263 175.858 176.117 0.006 0.000 1.058 79 I CA -1.035 60.222 61.300 -0.071 0.000 1.202 79 I CB 0.895 38.758 38.000 -0.229 0.000 1.386 79 I HN 0.170 nan 8.210 nan 0.000 0.475 80 K N 6.760 127.213 120.400 0.089 0.000 2.419 80 K HA 0.127 4.447 4.320 0.000 0.000 0.282 80 K C -0.281 176.374 176.600 0.091 0.000 1.056 80 K CA 0.373 56.710 56.287 0.082 0.000 1.035 80 K CB 0.105 32.667 32.500 0.104 0.000 0.921 80 K HN 0.970 nan 8.250 nan 0.000 0.472 81 N N 0.000 118.726 118.700 0.044 0.000 1.763 81 N HA 0.000 4.740 4.740 0.000 0.000 0.220 81 N CA 0.000 53.076 53.050 0.044 0.000 0.885 81 N CB 0.000 38.515 38.487 0.046 0.000 1.341 81 N HN 0.000 nan 8.380 nan 0.000 0.667