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 2j7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcALQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKALNK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.503 32.500 0.004 0.000 1.064 2 P HA 0.122 nan 4.420 nan 0.000 0.262 2 P C -0.008 177.293 177.300 0.000 0.000 1.199 2 P CA 0.009 63.110 63.100 0.002 0.000 0.763 2 P CB 0.557 32.258 31.700 0.002 0.000 0.790 3 V N 3.006 122.919 119.914 -0.002 0.000 2.726 3 V HA -0.068 4.046 4.120 -0.010 0.000 0.304 3 V C 0.832 176.921 176.094 -0.008 0.000 1.115 3 V CA 0.805 63.103 62.300 -0.005 0.000 1.264 3 V CB -0.213 31.606 31.823 -0.007 0.000 0.867 3 V HN 0.760 nan 8.190 nan 0.000 0.498 4 S N 5.340 121.035 115.700 -0.009 0.000 2.521 4 S HA 0.582 5.046 4.470 -0.010 0.000 0.295 4 S C -0.347 174.236 174.600 -0.029 0.000 1.098 4 S CA -0.733 57.457 58.200 -0.017 0.000 0.999 4 S CB 1.598 64.794 63.200 -0.007 0.000 1.034 4 S HN 0.550 nan 8.310 nan 0.000 0.483 5 L N 3.060 124.252 121.223 -0.051 0.000 2.387 5 L HA 0.316 4.650 4.340 -0.010 0.000 0.267 5 L C 0.913 177.716 176.870 -0.113 0.000 1.197 5 L CA -0.012 54.785 54.840 -0.071 0.000 1.070 5 L CB -0.765 41.245 42.059 -0.081 0.000 1.349 5 L HN 0.945 nan 8.230 nan 0.000 0.422 6 S N 1.628 117.287 115.700 -0.068 0.000 3.486 6 S HA -0.270 4.194 4.470 -0.010 0.000 0.632 6 S C -0.069 174.505 174.600 -0.042 0.000 2.553 6 S CA 0.666 58.835 58.200 -0.053 0.000 2.974 6 S CB -0.619 62.497 63.200 -0.140 0.000 0.320 6 S HN 0.590 nan 8.310 nan 0.000 1.613 7 Y N 2.232 122.529 120.300 -0.004 0.000 2.511 7 Y HA 0.657 5.207 4.550 -0.001 0.000 0.332 7 Y C 0.725 176.622 175.900 -0.005 0.000 1.177 7 Y CA -0.514 57.585 58.100 -0.003 0.000 1.422 7 Y CB 0.399 38.857 38.460 -0.002 0.000 1.271 7 Y HN 0.676 nan 8.280 nan 0.000 0.550 8 R N 3.199 123.763 120.500 0.108 0.000 2.459 8 R HA 0.355 4.689 4.340 -0.010 0.000 0.281 8 R C -1.375 174.995 176.300 0.116 0.000 1.050 8 R CA -0.525 55.599 56.100 0.041 0.000 1.055 8 R CB 0.804 31.123 30.300 0.031 0.000 1.045 8 R HN 0.996 nan 8.270 nan 0.000 0.495 9 c N 7.116 125.756 118.600 0.067 0.000 2.442 9 c HA 0.198 4.763 4.570 -0.010 0.000 0.362 9 c C -0.950 173.175 174.090 0.058 0.000 1.242 9 c CA -1.294 55.090 56.329 0.092 0.000 1.741 9 c CB 0.372 42.910 42.510 0.047 0.000 2.378 9 c HN 0.631 nan 8.230 nan 0.000 0.549 10 P HA -0.080 nan 4.420 nan 0.000 0.216 10 P C 0.176 177.509 177.300 0.054 0.000 1.150 10 P CA 1.063 64.197 63.100 0.058 0.000 0.837 10 P CB 0.121 31.855 31.700 0.057 0.000 0.786 11 c N 0.977 119.608 118.600 0.051 0.000 2.246 11 c HA 0.286 4.850 4.570 -0.010 0.000 0.329 11 c C 1.705 175.798 174.090 0.004 0.000 1.221 11 c CA -0.449 55.914 56.329 0.056 0.000 1.697 11 c CB -0.357 42.196 42.510 0.071 0.000 2.312 11 c HN 0.261 nan 8.230 nan 0.000 0.509 12 R N 1.319 121.791 120.500 -0.047 0.000 2.307 12 R HA 0.269 4.603 4.340 -0.010 0.000 0.200 12 R C -0.647 175.298 176.300 -0.592 0.000 0.893 12 R CA 0.564 56.480 56.100 -0.306 0.000 1.042 12 R CB 0.429 30.501 30.300 -0.380 0.000 1.059 12 R HN 0.550 nan 8.270 nan 0.000 0.530 13 F N 0.250 120.210 119.950 0.017 0.000 2.613 13 F HA 0.413 4.934 4.527 -0.009 0.000 0.310 13 F C -0.414 175.401 175.800 0.025 0.000 1.085 13 F CA -1.590 56.375 58.000 -0.058 0.000 0.945 13 F CB 1.556 40.504 39.000 -0.087 0.000 1.298 13 F HN -0.176 nan 8.300 nan 0.000 0.455 14 F N -1.011 119.052 119.950 0.189 0.000 2.603 14 F HA 0.778 5.299 4.527 -0.011 0.000 0.317 14 F C -0.874 174.969 175.800 0.073 0.000 1.066 14 F CA -1.000 57.056 58.000 0.093 0.000 0.941 14 F CB 1.403 40.421 39.000 0.031 0.000 1.291 14 F HN 0.235 nan 8.300 nan 0.000 0.472 15 E N 1.014 121.441 120.200 0.378 0.000 2.175 15 E HA 0.274 4.618 4.350 -0.010 0.000 0.278 15 E C -0.394 176.397 176.600 0.320 0.000 0.969 15 E CA -0.364 56.188 56.400 0.255 0.000 0.796 15 E CB 1.945 31.744 29.700 0.165 0.000 1.104 15 E HN 0.804 nan 8.360 nan 0.000 0.395 16 S N 1.270 117.098 115.700 0.213 0.000 2.503 16 S HA 0.024 4.488 4.470 -0.010 0.000 0.215 16 S C 0.325 174.778 174.600 -0.246 0.000 1.003 16 S CA 0.075 58.273 58.200 -0.003 0.000 0.910 16 S CB 0.149 63.303 63.200 -0.077 0.000 0.790 16 S HN 0.367 nan 8.310 nan 0.000 0.514 17 H N 1.162 120.321 119.070 0.149 0.000 2.486 17 H HA 0.465 5.016 4.556 -0.009 0.000 0.239 17 H C -1.084 174.322 175.328 0.129 0.000 1.480 17 H CA -0.087 56.038 56.048 0.129 0.000 1.324 17 H CB 0.184 29.998 29.762 0.087 0.000 1.486 17 H HN 0.005 nan 8.280 nan 0.000 0.544 18 V N 1.762 121.828 119.914 0.254 0.000 2.483 18 V HA 0.471 4.585 4.120 -0.010 0.000 0.297 18 V C 0.240 176.454 176.094 0.200 0.000 1.027 18 V CA -0.969 61.464 62.300 0.222 0.000 0.855 18 V CB 1.740 33.719 31.823 0.259 0.000 0.995 18 V HN 0.731 nan 8.190 nan 0.000 0.424 19 A N 4.195 126.996 122.820 -0.031 0.000 2.328 19 A HA 0.499 4.813 4.320 -0.010 0.000 0.284 19 A C 1.275 178.472 177.584 -0.645 0.000 1.160 19 A CA -0.322 51.538 52.037 -0.296 0.000 0.818 19 A CB 0.329 19.222 19.000 -0.179 0.000 1.087 19 A HN 0.958 nan 8.150 nan 0.000 0.504 20 R N 2.308 122.014 120.500 -1.322 0.000 2.119 20 R HA -0.241 4.093 4.340 -0.010 0.000 0.246 20 R C 1.866 177.815 176.300 -0.586 0.000 1.146 20 R CA 2.165 57.414 56.100 -1.419 0.000 0.962 20 R CB -0.313 29.264 30.300 -1.205 0.000 0.863 20 R HN 0.830 nan 8.270 nan 0.000 0.442 21 A N 0.327 122.912 122.820 -0.391 0.000 2.070 21 A HA -0.168 4.146 4.320 -0.010 0.000 0.220 21 A C 1.733 179.222 177.584 -0.159 0.000 1.159 21 A CA 1.530 53.444 52.037 -0.205 0.000 0.656 21 A CB -0.643 18.267 19.000 -0.151 0.000 0.800 21 A HN 0.639 nan 8.150 nan 0.000 0.453 22 N N -0.387 118.202 118.700 -0.185 0.000 2.268 22 N HA 0.139 4.873 4.740 -0.010 0.000 0.204 22 N C -0.856 174.589 175.510 -0.109 0.000 1.124 22 N CA -0.114 52.867 53.050 -0.116 0.000 0.838 22 N CB 0.285 38.720 38.487 -0.087 0.000 0.994 22 N HN 0.162 nan 8.380 nan 0.000 0.489 23 V N 1.648 121.475 119.914 -0.145 0.000 2.435 23 V HA 0.194 4.308 4.120 -0.010 0.000 0.290 23 V C 0.882 176.942 176.094 -0.057 0.000 1.030 23 V CA -0.563 61.672 62.300 -0.109 0.000 0.881 23 V CB 1.791 33.533 31.823 -0.135 0.000 0.983 23 V HN 0.129 nan 8.190 nan 0.000 0.445 24 K N 3.251 123.597 120.400 -0.089 0.000 2.186 24 K HA 0.150 4.464 4.320 -0.010 0.000 0.202 24 K C 0.468 177.125 176.600 0.096 0.000 1.052 24 K CA 0.787 57.053 56.287 -0.034 0.000 0.965 24 K CB 0.146 32.583 32.500 -0.106 0.000 0.746 24 K HN 0.964 nan 8.250 nan 0.000 0.457 25 H N -2.441 116.692 119.070 0.106 0.000 2.921 25 H HA 0.276 4.828 4.556 -0.008 0.000 0.287 25 H C -1.504 173.897 175.328 0.122 0.000 1.434 25 H CA -0.882 55.264 56.048 0.164 0.000 1.178 25 H CB 0.518 30.358 29.762 0.130 0.000 1.836 25 H HN -0.167 nan 8.280 nan 0.000 0.495 26 L N 1.224 122.681 121.223 0.389 0.000 2.333 26 L HA 0.538 4.872 4.340 -0.010 0.000 0.269 26 L C -0.370 176.661 176.870 0.268 0.000 1.010 26 L CA -0.924 54.063 54.840 0.246 0.000 0.818 26 L CB 2.153 44.300 42.059 0.148 0.000 1.306 26 L HN 0.473 nan 8.230 nan 0.000 0.430 27 K N 2.744 123.255 120.400 0.185 0.000 2.376 27 K HA 0.534 4.848 4.320 -0.010 0.000 0.257 27 K C -1.407 175.234 176.600 0.068 0.000 0.939 27 K CA -0.725 55.635 56.287 0.121 0.000 0.809 27 K CB 2.414 34.985 32.500 0.119 0.000 1.121 27 K HN 0.274 nan 8.250 nan 0.000 0.425 28 I N 4.437 125.033 120.570 0.044 0.000 2.330 28 I HA 0.196 4.360 4.170 -0.010 0.000 0.286 28 I C -0.150 175.969 176.117 0.003 0.000 1.025 28 I CA -0.315 60.995 61.300 0.017 0.000 1.197 28 I CB 0.723 38.730 38.000 0.013 0.000 1.358 28 I HN 0.365 nan 8.210 nan 0.000 0.467 29 L N 5.205 126.428 121.223 -0.001 0.000 2.456 29 L HA 0.179 4.513 4.340 -0.010 0.000 0.272 29 L C 0.953 177.795 176.870 -0.046 0.000 1.189 29 L CA -0.212 54.618 54.840 -0.017 0.000 0.846 29 L CB 0.148 42.204 42.059 -0.006 0.000 1.111 29 L HN 0.519 nan 8.230 nan 0.000 0.475 30 N N 2.052 120.707 118.700 -0.076 0.000 3.245 30 N HA 0.031 4.765 4.740 -0.010 0.000 0.296 30 N C -0.441 174.938 175.510 -0.219 0.000 1.254 30 N CA -0.193 52.788 53.050 -0.116 0.000 1.190 30 N CB -0.036 38.386 38.487 -0.107 0.000 1.460 30 N HN 0.675 nan 8.380 nan 0.000 0.538 31 T N -0.496 113.946 114.554 -0.187 0.000 3.410 31 T HA 0.346 4.690 4.350 -0.010 0.000 0.328 31 T C -1.963 172.710 174.700 -0.045 0.000 1.567 31 T CA -1.655 60.281 62.100 -0.275 0.000 1.626 31 T CB 1.490 70.327 68.868 -0.052 0.000 0.939 31 T HN -0.044 nan 8.240 nan 0.000 0.656 32 P HA -0.240 nan 4.420 nan 0.000 0.218 32 P C 1.218 178.586 177.300 0.114 0.000 1.165 32 P CA 1.818 64.940 63.100 0.037 0.000 0.922 32 P CB -0.093 31.623 31.700 0.027 0.000 0.794 33 N N -2.132 116.711 118.700 0.239 0.000 2.449 33 N HA 0.013 4.747 4.740 -0.010 0.000 0.191 33 N C -0.582 174.993 175.510 0.108 0.000 1.161 33 N CA -0.255 52.883 53.050 0.146 0.000 0.863 33 N CB -0.370 38.180 38.487 0.105 0.000 0.980 33 N HN 0.053 nan 8.380 nan 0.000 0.458 34 c N 0.266 118.953 118.600 0.146 0.000 2.401 34 c HA 0.563 5.127 4.570 -0.010 0.000 0.365 34 c C 1.869 175.985 174.090 0.044 0.000 1.250 34 c CA -0.730 55.654 56.329 0.091 0.000 2.131 34 c CB 0.691 43.276 42.510 0.126 0.000 2.445 34 c HN 0.560 nan 8.230 nan 0.000 0.550 35 A N 2.743 125.577 122.820 0.023 0.000 1.969 35 A HA 0.099 4.413 4.320 -0.010 0.000 0.218 35 A C 0.641 178.228 177.584 0.005 0.000 1.169 35 A CA 1.179 53.223 52.037 0.011 0.000 0.635 35 A CB -0.199 18.810 19.000 0.015 0.000 0.810 35 A HN 0.808 nan 8.150 nan 0.000 0.445 36 L N -0.280 120.956 121.223 0.022 0.000 2.316 36 L HA 0.356 4.690 4.340 -0.010 0.000 0.280 36 L C 0.038 176.920 176.870 0.019 0.000 1.006 36 L CA -0.198 54.654 54.840 0.021 0.000 0.836 36 L CB 1.606 43.710 42.059 0.074 0.000 1.221 36 L HN 0.296 nan 8.230 nan 0.000 0.418 37 Q N 3.375 123.172 119.800 -0.005 0.000 2.149 37 Q HA 0.421 4.755 4.340 -0.010 0.000 0.221 37 Q C -0.312 175.684 176.000 -0.007 0.000 0.807 37 Q CA 0.006 55.808 55.803 -0.001 0.000 1.000 37 Q CB 1.567 30.299 28.738 -0.011 0.000 1.157 37 Q HN 0.589 nan 8.270 nan 0.000 0.487 38 I N 1.295 121.854 120.570 -0.019 0.000 2.378 38 I HA 0.400 4.564 4.170 -0.010 0.000 0.291 38 I C -0.537 175.584 176.117 0.006 0.000 0.992 38 I CA -1.020 60.266 61.300 -0.024 0.000 1.154 38 I CB 1.759 39.707 38.000 -0.087 0.000 1.315 38 I HN -0.234 nan 8.210 nan 0.000 0.448 39 V N 4.923 124.856 119.914 0.033 0.000 2.680 39 V HA 0.755 4.869 4.120 -0.010 0.000 0.309 39 V C 0.008 176.139 176.094 0.061 0.000 1.052 39 V CA -0.529 61.804 62.300 0.056 0.000 0.908 39 V CB 1.934 33.800 31.823 0.072 0.000 1.001 39 V HN 0.857 nan 8.190 nan 0.000 0.431 40 A N 3.753 126.601 122.820 0.047 0.000 2.355 40 A HA 0.878 5.192 4.320 -0.010 0.000 0.317 40 A C -0.564 176.992 177.584 -0.047 0.000 1.094 40 A CA -0.787 51.261 52.037 0.019 0.000 0.764 40 A CB 1.353 20.387 19.000 0.056 0.000 1.230 40 A HN 0.784 nan 8.150 nan 0.000 0.448 41 R N 2.576 122.951 120.500 -0.208 0.000 2.207 41 R HA 0.549 4.883 4.340 -0.010 0.000 0.334 41 R C -1.128 175.054 176.300 -0.197 0.000 1.013 41 R CA -0.260 55.675 56.100 -0.276 0.000 0.858 41 R CB -0.154 29.729 30.300 -0.696 0.000 1.094 41 R HN 0.648 nan 8.270 nan 0.000 0.457 42 L N 5.029 126.195 121.223 -0.096 0.000 2.371 42 L HA 0.263 4.597 4.340 -0.010 0.000 0.272 42 L C 1.536 178.370 176.870 -0.060 0.000 1.124 42 L CA -0.280 54.522 54.840 -0.063 0.000 0.816 42 L CB 1.109 43.151 42.059 -0.027 0.000 1.129 42 L HN 0.754 nan 8.230 nan 0.000 0.448 43 K N 2.060 122.428 120.400 -0.053 0.000 2.007 43 K HA -0.156 4.158 4.320 -0.010 0.000 0.206 43 K C 1.755 178.339 176.600 -0.025 0.000 1.047 43 K CA 1.754 58.018 56.287 -0.038 0.000 0.937 43 K CB 0.060 32.537 32.500 -0.039 0.000 0.718 43 K HN 0.827 nan 8.250 nan 0.000 0.438 44 N N 1.046 119.732 118.700 -0.024 0.000 2.061 44 N HA -0.235 4.499 4.740 -0.010 0.000 0.193 44 N C 0.974 176.477 175.510 -0.012 0.000 1.030 44 N CA 2.265 55.305 53.050 -0.017 0.000 0.856 44 N CB -0.442 38.035 38.487 -0.016 0.000 1.023 44 N HN 0.337 nan 8.380 nan 0.000 0.424 45 N N -2.112 116.581 118.700 -0.011 0.000 2.171 45 N HA 0.033 4.767 4.740 -0.010 0.000 0.212 45 N C -0.339 175.167 175.510 -0.006 0.000 1.184 45 N CA -0.131 52.915 53.050 -0.007 0.000 0.888 45 N CB -0.397 38.087 38.487 -0.004 0.000 1.038 45 N HN 0.472 nan 8.380 nan 0.000 0.517 46 N N 0.122 118.815 118.700 -0.013 0.000 2.714 46 N HA -0.206 4.528 4.740 -0.010 0.000 0.250 46 N C -1.053 174.452 175.510 -0.008 0.000 1.117 46 N CA 0.223 53.265 53.050 -0.013 0.000 0.719 46 N CB -0.305 38.183 38.487 0.001 0.000 1.081 46 N HN 0.221 nan 8.380 nan 0.000 0.557 47 R N 0.937 121.432 120.500 -0.008 0.000 2.720 47 R HA 0.369 4.703 4.340 -0.010 0.000 0.272 47 R C -0.057 176.243 176.300 -0.000 0.000 0.991 47 R CA -0.323 55.779 56.100 0.002 0.000 1.010 47 R CB 0.868 31.172 30.300 0.008 0.000 1.141 47 R HN 0.304 nan 8.270 nan 0.000 0.494 48 Q N 0.876 120.685 119.800 0.016 0.000 2.241 48 Q HA 0.502 4.836 4.340 -0.010 0.000 0.254 48 Q C -0.344 175.679 176.000 0.039 0.000 0.917 48 Q CA -0.759 55.059 55.803 0.025 0.000 0.919 48 Q CB 2.061 30.825 28.738 0.044 0.000 1.237 48 Q HN 0.449 nan 8.270 nan 0.000 0.434 49 V N -1.640 118.303 119.914 0.047 0.000 2.971 49 V HA 0.550 4.664 4.120 -0.010 0.000 0.309 49 V C -0.557 175.588 176.094 0.085 0.000 1.130 49 V CA -1.118 61.223 62.300 0.069 0.000 0.964 49 V CB 1.524 33.388 31.823 0.069 0.000 1.029 49 V HN 0.875 nan 8.190 nan 0.000 0.427 50 c N 4.510 123.178 118.600 0.113 0.000 2.536 50 c HA 0.743 5.307 4.570 -0.010 0.000 0.396 50 c C 0.458 174.638 174.090 0.150 0.000 1.279 50 c CA -0.391 56.011 56.329 0.123 0.000 2.148 50 c CB -0.356 42.246 42.510 0.152 0.000 2.584 50 c HN 0.955 nan 8.230 nan 0.000 0.579 51 I N -0.241 120.379 120.570 0.084 0.000 2.797 51 I HA 0.496 4.660 4.170 -0.010 0.000 0.307 51 I C -0.279 175.764 176.117 -0.124 0.000 1.033 51 I CA -0.452 60.876 61.300 0.047 0.000 1.071 51 I CB 1.043 39.039 38.000 -0.007 0.000 1.255 51 I HN 0.364 nan 8.210 nan 0.000 0.445 52 D N 5.795 126.037 120.400 -0.264 0.000 2.412 52 D HA 0.098 4.732 4.640 -0.010 0.000 0.257 52 D C -1.442 174.543 176.300 -0.525 0.000 1.217 52 D CA -2.009 51.536 54.000 -0.758 0.000 0.897 52 D CB 1.102 41.523 40.800 -0.630 0.000 1.132 52 D HN 0.388 nan 8.370 nan 0.000 0.493 53 P HA -0.115 nan 4.420 nan 0.000 0.228 53 P C 0.483 177.589 177.300 -0.324 0.000 1.151 53 P CA 0.612 63.506 63.100 -0.343 0.000 0.770 53 P CB 0.373 31.919 31.700 -0.258 0.000 0.786 54 K N -0.385 119.806 120.400 -0.348 0.000 2.404 54 K HA 0.196 4.510 4.320 -0.010 0.000 0.194 54 K C 0.898 177.339 176.600 -0.265 0.000 1.023 54 K CA -0.509 55.621 56.287 -0.261 0.000 1.094 54 K CB -0.230 32.141 32.500 -0.215 0.000 0.841 54 K HN 0.308 nan 8.250 nan 0.000 0.523 55 L N 1.967 122.971 121.223 -0.366 0.000 2.534 55 L HA -0.020 4.314 4.340 -0.010 0.000 0.271 55 L C 1.526 178.163 176.870 -0.390 0.000 1.178 55 L CA 0.132 54.731 54.840 -0.402 0.000 0.907 55 L CB 0.437 42.102 42.059 -0.658 0.000 1.164 55 L HN 0.053 nan 8.230 nan 0.000 0.482 56 K N 4.405 124.694 120.400 -0.185 0.000 2.103 56 K HA -0.191 4.123 4.320 -0.010 0.000 0.207 56 K C 1.811 178.396 176.600 -0.025 0.000 1.048 56 K CA 1.986 58.225 56.287 -0.080 0.000 0.930 56 K CB -0.125 32.383 32.500 0.013 0.000 0.716 56 K HN 0.828 nan 8.250 nan 0.000 0.444 57 W N 1.039 122.333 121.300 -0.009 0.000 2.421 57 W HA -0.110 4.543 4.660 -0.010 0.000 0.270 57 W C 1.213 177.749 176.519 0.028 0.000 1.233 57 W CA 0.491 57.843 57.345 0.012 0.000 1.226 57 W CB -0.688 28.773 29.460 0.002 0.000 1.121 57 W HN -0.031 nan 8.180 nan 0.000 0.579 58 I N 1.481 121.740 120.570 -0.519 0.000 2.226 58 I HA -0.344 3.820 4.170 -0.010 0.000 0.245 58 I C 2.994 179.082 176.117 -0.049 0.000 1.100 58 I CA 2.087 63.112 61.300 -0.458 0.000 1.374 58 I CB -0.695 36.900 38.000 -0.674 0.000 1.057 58 I HN 0.072 nan 8.210 nan 0.000 0.413 59 Q N 1.038 120.800 119.800 -0.063 0.000 2.061 59 Q HA -0.306 4.028 4.340 -0.010 0.000 0.204 59 Q C 2.074 178.119 176.000 0.075 0.000 0.984 59 Q CA 2.169 57.972 55.803 0.001 0.000 0.846 59 Q CB 0.008 28.734 28.738 -0.019 0.000 0.902 59 Q HN 0.380 nan 8.270 nan 0.000 0.421 60 E N -0.539 119.735 120.200 0.123 0.000 2.051 60 E HA -0.234 4.110 4.350 -0.010 0.000 0.192 60 E C 1.702 178.419 176.600 0.195 0.000 0.991 60 E CA 1.546 58.034 56.400 0.148 0.000 0.799 60 E CB -0.556 29.251 29.700 0.177 0.000 0.748 60 E HN 0.551 nan 8.360 nan 0.000 0.449 61 Y N 0.634 121.023 120.300 0.149 0.000 2.114 61 Y HA -0.223 4.320 4.550 -0.012 0.000 0.282 61 Y C 1.878 177.835 175.900 0.094 0.000 1.165 61 Y CA 2.131 60.331 58.100 0.167 0.000 1.148 61 Y CB -0.171 38.473 38.460 0.306 0.000 0.972 61 Y HN 0.076 nan 8.280 nan 0.000 0.504 62 L N -0.358 121.001 121.223 0.227 0.000 2.109 62 L HA -0.164 4.170 4.340 -0.010 0.000 0.207 62 L C 2.313 179.195 176.870 0.020 0.000 1.086 62 L CA 1.446 56.344 54.840 0.096 0.000 0.760 62 L CB -0.587 41.533 42.059 0.101 0.000 0.910 62 L HN 0.272 nan 8.230 nan 0.000 0.437 63 E N 0.504 120.724 120.200 0.032 0.000 2.077 63 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 63 E C 2.164 178.758 176.600 -0.010 0.000 0.989 63 E CA 1.161 57.568 56.400 0.012 0.000 0.800 63 E CB 0.001 29.715 29.700 0.022 0.000 0.746 63 E HN 0.429 nan 8.360 nan 0.000 0.452 64 K N 0.445 120.833 120.400 -0.021 0.000 2.097 64 K HA -0.084 4.230 4.320 -0.010 0.000 0.206 64 K C 2.179 178.732 176.600 -0.079 0.000 1.049 64 K CA 0.973 57.231 56.287 -0.047 0.000 0.933 64 K CB -0.103 32.362 32.500 -0.058 0.000 0.717 64 K HN 0.043 nan 8.250 nan 0.000 0.442 65 A N 1.201 123.950 122.820 -0.118 0.000 2.019 65 A HA -0.096 4.218 4.320 -0.010 0.000 0.219 65 A C 1.868 179.416 177.584 -0.061 0.000 1.164 65 A CA 1.156 53.122 52.037 -0.118 0.000 0.644 65 A CB -0.417 18.497 19.000 -0.143 0.000 0.805 65 A HN 0.184 nan 8.150 nan 0.000 0.449 66 L N -1.465 119.734 121.223 -0.041 0.000 2.591 66 L HA 0.070 4.404 4.340 -0.010 0.000 0.228 66 L C 0.178 177.035 176.870 -0.022 0.000 1.133 66 L CA 0.178 55.004 54.840 -0.025 0.000 0.880 66 L CB -0.553 41.497 42.059 -0.015 0.000 1.033 66 L HN 0.458 nan 8.230 nan 0.000 0.450 67 N N 0.109 118.793 118.700 -0.027 0.000 2.714 67 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