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 1n9s_1_J DATA FIRST_RESID 15 DATA SEQUENCE PKPFLKGLVN HRVGVKLKFN STEYRGTLVS TDNYFNLQLN EAEEFVAGVS DATA SEQUENCE HGTLGEIFIR SNNVLYIREL PN 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 15 P HA 0.000 nan 4.420 nan 0.000 0.000 15 P C 0.000 177.337 177.300 0.062 0.000 0.000 15 P CA 0.000 63.132 63.100 0.054 0.000 0.000 15 P CB 0.000 31.735 31.700 0.058 0.000 0.000 16 K N 1.138 121.579 120.400 0.068 0.000 2.371 16 K HA 0.573 4.893 4.320 0.000 0.000 0.251 16 K C -2.688 173.970 176.600 0.097 0.000 0.934 16 K CA -1.691 54.640 56.287 0.072 0.000 0.798 16 K CB 1.908 34.441 32.500 0.054 0.000 1.204 16 K HN 0.273 nan 8.250 nan 0.000 0.427 17 P HA -0.021 nan 4.420 nan 0.000 0.261 17 P C 0.264 177.645 177.300 0.133 0.000 1.183 17 P CA 0.089 63.259 63.100 0.116 0.000 0.761 17 P CB 0.129 31.872 31.700 0.073 0.000 0.785 18 F N 4.341 124.284 119.950 -0.011 0.000 2.187 18 F HA -0.069 4.458 4.527 0.000 0.000 0.295 18 F C 1.433 177.204 175.800 -0.048 0.000 1.091 18 F CA 1.232 59.222 58.000 -0.016 0.000 1.308 18 F CB -0.210 38.799 39.000 0.015 0.000 1.030 18 F HN 0.104 nan 8.300 nan 0.000 0.487 19 L N 0.474 121.600 121.223 -0.162 0.000 2.068 19 L HA -0.132 4.208 4.340 0.000 0.000 0.204 19 L C 2.354 179.109 176.870 -0.192 0.000 1.076 19 L CA 1.458 56.121 54.840 -0.296 0.000 0.753 19 L CB -1.029 40.906 42.059 -0.206 0.000 0.910 19 L HN 0.099 nan 8.230 nan 0.000 0.439 20 K N 0.576 120.918 120.400 -0.096 0.000 3.210 20 K HA -0.333 3.987 4.320 0.000 0.000 0.194 20 K C 1.648 178.210 176.600 -0.064 0.000 0.894 20 K CA 1.907 58.161 56.287 -0.054 0.000 0.738 20 K CB -0.903 31.580 32.500 -0.028 0.000 1.687 20 K HN 0.466 nan 8.250 nan 0.000 0.554 21 G N -0.195 108.531 108.800 -0.123 0.000 2.564 21 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 21 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 21 G C 1.014 175.794 174.900 -0.199 0.000 1.124 21 G CA 0.838 45.855 45.100 -0.140 0.000 0.764 21 G HN 0.346 nan 8.290 nan 0.000 0.550 22 L N 0.961 122.092 121.223 -0.154 0.000 2.910 22 L HA 0.270 4.611 4.340 0.000 0.000 0.252 22 L C 0.141 177.079 176.870 0.113 0.000 1.195 22 L CA -0.481 54.266 54.840 -0.154 0.000 1.003 22 L CB 0.963 42.931 42.059 -0.152 0.000 1.328 22 L HN -0.112 nan 8.230 nan 0.000 0.540 23 V N 0.985 120.987 119.914 0.148 0.000 2.715 23 V HA 0.088 4.208 4.120 0.000 0.000 0.299 23 V C 1.127 177.299 176.094 0.129 0.000 1.054 23 V CA 0.033 62.401 62.300 0.112 0.000 1.077 23 V CB 1.045 32.898 31.823 0.051 0.000 0.972 23 V HN 0.583 nan 8.190 nan 0.000 0.484 24 N N 0.877 119.590 118.700 0.022 0.000 2.857 24 N HA -0.192 4.548 4.740 0.000 0.000 0.242 24 N C 0.103 175.522 175.510 -0.151 0.000 0.983 24 N CA 1.175 54.183 53.050 -0.070 0.000 0.934 24 N CB -1.021 37.400 38.487 -0.110 0.000 1.115 24 N HN 0.902 nan 8.380 nan 0.000 0.593 25 H N 0.167 119.216 119.070 -0.035 0.000 2.488 25 H HA 0.388 4.944 4.556 0.000 0.000 0.347 25 H C 0.824 176.134 175.328 -0.031 0.000 1.174 25 H CA -0.282 55.747 56.048 -0.033 0.000 1.307 25 H CB 0.848 30.588 29.762 -0.037 0.000 1.517 25 H HN 0.029 nan 8.280 nan 0.000 0.554 26 R N 1.580 122.139 120.500 0.098 0.000 2.308 26 R HA 0.411 4.751 4.340 0.000 0.000 0.305 26 R C -0.959 175.368 176.300 0.046 0.000 1.053 26 R CA -0.432 55.694 56.100 0.043 0.000 0.957 26 R CB 0.190 30.503 30.300 0.021 0.000 1.022 26 R HN 0.506 nan 8.270 nan 0.000 0.461 27 V N 0.292 120.220 119.914 0.025 0.000 3.167 27 V HA 0.855 4.975 4.120 0.000 0.000 0.310 27 V C -0.315 175.779 176.094 0.000 0.000 1.207 27 V CA -0.923 61.385 62.300 0.015 0.000 1.059 27 V CB 1.948 33.782 31.823 0.018 0.000 1.079 27 V HN 0.781 nan 8.190 nan 0.000 0.446 28 G N 0.114 108.916 108.800 0.003 0.000 2.487 28 G HA2 0.614 4.574 3.960 0.000 0.000 0.314 28 G HA3 0.614 4.574 3.960 0.000 0.000 0.314 28 G C -1.229 173.670 174.900 -0.003 0.000 1.267 28 G CA -0.592 44.496 45.100 -0.020 0.000 0.937 28 G HN 0.973 nan 8.290 nan 0.000 0.481 29 V N 2.598 122.503 119.914 -0.015 0.000 2.334 29 V HA 0.404 4.524 4.120 0.000 0.000 0.281 29 V C 0.053 176.066 176.094 -0.135 0.000 1.016 29 V CA -0.859 61.429 62.300 -0.019 0.000 0.832 29 V CB 1.250 33.124 31.823 0.085 0.000 0.999 29 V HN 0.757 nan 8.190 nan 0.000 0.439 30 K N 5.502 125.711 120.400 -0.318 0.000 2.235 30 K HA 0.687 5.007 4.320 0.000 0.000 0.266 30 K C -0.739 175.622 176.600 -0.399 0.000 0.980 30 K CA -0.417 55.596 56.287 -0.457 0.000 0.849 30 K CB 1.090 33.093 32.500 -0.828 0.000 1.098 30 K HN 0.591 nan 8.250 nan 0.000 0.445 31 L N 4.186 125.172 121.223 -0.395 0.000 2.439 31 L HA 0.328 4.668 4.340 0.000 0.000 0.259 31 L C 1.154 177.764 176.870 -0.434 0.000 1.129 31 L CA -0.707 53.859 54.840 -0.457 0.000 0.803 31 L CB 0.797 42.432 42.059 -0.705 0.000 1.161 31 L HN 0.725 nan 8.230 nan 0.000 0.462 32 K N 1.038 121.186 120.400 -0.419 0.000 2.025 32 K HA -0.041 4.279 4.320 0.000 0.000 0.207 32 K C 0.216 176.744 176.600 -0.120 0.000 1.049 32 K CA 1.224 57.404 56.287 -0.178 0.000 0.933 32 K CB -0.254 32.239 32.500 -0.011 0.000 0.714 32 K HN 0.422 nan 8.250 nan 0.000 0.438 33 F N 0.806 120.739 119.950 -0.028 0.000 2.399 33 F HA 0.450 4.977 4.527 0.000 0.000 0.328 33 F C 0.376 176.152 175.800 -0.041 0.000 1.084 33 F CA -1.590 56.395 58.000 -0.024 0.000 1.053 33 F CB 0.399 39.393 39.000 -0.010 0.000 1.209 33 F HN -0.012 nan 8.300 nan 0.000 0.502 34 N N -0.177 118.628 118.700 0.175 0.000 3.558 34 N HA -0.218 4.523 4.740 0.000 0.000 0.226 34 N C -0.334 175.158 175.510 -0.030 0.000 0.886 34 N CA 1.231 54.326 53.050 0.075 0.000 0.948 34 N CB -1.223 37.333 38.487 0.115 0.000 0.896 34 N HN 0.995 nan 8.380 nan 0.000 0.604 35 S N -1.520 114.142 115.700 -0.063 0.000 2.617 35 S HA 0.411 4.882 4.470 0.000 0.000 0.237 35 S C -0.506 174.009 174.600 -0.141 0.000 1.142 35 S CA -0.544 57.601 58.200 -0.091 0.000 1.167 35 S CB 0.410 63.579 63.200 -0.051 0.000 1.068 35 S HN 0.485 nan 8.310 nan 0.000 0.470 36 T N 2.359 116.787 114.554 -0.211 0.000 2.837 36 T HA 0.549 4.899 4.350 0.000 0.000 0.285 36 T C -0.535 173.924 174.700 -0.402 0.000 0.984 36 T CA -0.428 61.486 62.100 -0.311 0.000 1.049 36 T CB 1.507 70.166 68.868 -0.349 0.000 0.947 36 T HN 0.602 nan 8.240 nan 0.000 0.472 37 E N 2.045 122.007 120.200 -0.395 0.000 2.263 37 E HA 0.337 4.687 4.350 0.000 0.000 0.268 37 E C -1.591 174.828 176.600 -0.302 0.000 0.884 37 E CA -0.718 55.485 56.400 -0.329 0.000 0.766 37 E CB 1.254 30.843 29.700 -0.184 0.000 1.196 37 E HN 0.634 nan 8.360 nan 0.000 0.416 38 Y N 2.627 122.930 120.300 0.005 0.000 2.320 38 Y HA 0.453 5.003 4.550 0.001 0.000 0.334 38 Y C 0.405 176.323 175.900 0.029 0.000 1.055 38 Y CA -0.818 57.315 58.100 0.056 0.000 1.143 38 Y CB 1.423 39.898 38.460 0.024 0.000 1.193 38 Y HN 0.257 nan 8.280 nan 0.000 0.477 39 R N 1.916 122.544 120.500 0.214 0.000 2.562 39 R HA 0.800 5.140 4.340 0.000 0.000 0.298 39 R C -0.267 176.096 176.300 0.105 0.000 0.961 39 R CA -0.793 55.353 56.100 0.076 0.000 0.881 39 R CB 2.001 32.264 30.300 -0.063 0.000 1.159 39 R HN 0.912 nan 8.270 nan 0.000 0.450 40 G N 0.315 109.146 108.800 0.052 0.000 2.428 40 G HA2 0.187 4.148 3.960 0.000 0.000 0.304 40 G HA3 0.187 4.148 3.960 0.000 0.000 0.304 40 G C -1.294 173.613 174.900 0.010 0.000 1.303 40 G CA -0.647 44.474 45.100 0.034 0.000 0.825 40 G HN 0.366 nan 8.290 nan 0.000 0.484 41 T N 0.681 115.231 114.554 -0.007 0.000 2.889 41 T HA 0.449 4.800 4.350 0.000 0.000 0.291 41 T C -0.250 174.433 174.700 -0.028 0.000 0.995 41 T CA -0.174 61.918 62.100 -0.014 0.000 1.092 41 T CB 1.567 70.419 68.868 -0.027 0.000 0.954 41 T HN 0.566 nan 8.240 nan 0.000 0.506 42 L N 5.350 126.566 121.223 -0.011 0.000 2.282 42 L HA 0.331 4.671 4.340 0.000 0.000 0.287 42 L C 0.879 177.731 176.870 -0.031 0.000 1.075 42 L CA 0.200 55.025 54.840 -0.025 0.000 0.839 42 L CB -0.033 42.023 42.059 -0.005 0.000 1.219 42 L HN 0.558 nan 8.230 nan 0.000 0.434 43 V N 2.910 122.785 119.914 -0.065 0.000 2.283 43 V HA 0.028 4.149 4.120 0.000 0.000 0.243 43 V C 1.140 177.215 176.094 -0.033 0.000 1.039 43 V CA 1.521 63.786 62.300 -0.059 0.000 1.016 43 V CB -0.099 31.665 31.823 -0.099 0.000 0.650 43 V HN 0.922 nan 8.190 nan 0.000 0.449 44 S N -2.306 113.372 115.700 -0.038 0.000 2.638 44 S HA 0.695 5.165 4.470 0.000 0.000 0.274 44 S C -0.660 173.944 174.600 0.006 0.000 1.157 44 S CA -0.132 58.070 58.200 0.003 0.000 0.826 44 S CB 2.579 65.803 63.200 0.041 0.000 1.139 44 S HN 0.246 nan 8.310 nan 0.000 0.474 45 T N 0.714 115.283 114.554 0.024 0.000 2.612 45 T HA 0.783 5.133 4.350 0.000 0.000 0.296 45 T C -1.837 172.895 174.700 0.054 0.000 1.148 45 T CA -0.033 62.083 62.100 0.026 0.000 1.077 45 T CB 1.014 69.870 68.868 -0.021 0.000 1.591 45 T HN 1.127 nan 8.240 nan 0.000 0.479 46 D N -1.587 118.851 120.400 0.064 0.000 2.827 46 D HA 0.208 4.849 4.640 0.000 0.000 0.336 46 D C -0.305 176.076 176.300 0.134 0.000 1.374 46 D CA -0.604 53.456 54.000 0.099 0.000 0.794 46 D CB -0.288 40.581 40.800 0.115 0.000 1.364 46 D HN 0.242 nan 8.370 nan 0.000 0.464 47 N N -1.199 117.610 118.700 0.181 0.000 2.459 47 N HA -0.068 4.672 4.740 0.000 0.000 0.181 47 N C 0.349 176.015 175.510 0.259 0.000 1.046 47 N CA 0.720 53.892 53.050 0.203 0.000 0.904 47 N CB -0.206 38.401 38.487 0.200 0.000 0.964 47 N HN 0.350 nan 8.380 nan 0.000 0.444 48 Y N -0.432 119.946 120.300 0.130 0.000 2.462 48 Y HA 0.106 4.656 4.550 0.001 0.000 0.293 48 Y C 0.034 176.112 175.900 0.297 0.000 1.195 48 Y CA -0.354 57.849 58.100 0.171 0.000 1.276 48 Y CB -0.386 38.145 38.460 0.118 0.000 1.082 48 Y HN -0.136 nan 8.280 nan 0.000 0.514 49 F N -0.513 119.519 119.950 0.137 0.000 2.988 49 F HA -0.323 4.204 4.527 0.001 0.000 0.287 49 F C -0.264 175.613 175.800 0.127 0.000 0.781 49 F CA 0.206 58.270 58.000 0.108 0.000 1.221 49 F CB -1.306 37.722 39.000 0.048 0.000 1.392 49 F HN 0.057 nan 8.300 nan 0.000 0.425 50 N N 1.670 120.504 118.700 0.224 0.000 2.421 50 N HA 0.740 5.480 4.740 0.000 0.000 0.285 50 N C -0.695 174.888 175.510 0.123 0.000 1.027 50 N CA -0.252 52.921 53.050 0.205 0.000 0.918 50 N CB 1.703 40.328 38.487 0.229 0.000 1.152 50 N HN 0.155 nan 8.380 nan 0.000 0.485 51 L N -0.412 120.871 121.223 0.100 0.000 2.409 51 L HA 0.533 4.873 4.340 0.000 0.000 0.262 51 L C -0.116 176.735 176.870 -0.032 0.000 0.992 51 L CA -0.866 53.991 54.840 0.028 0.000 0.817 51 L CB 1.567 43.619 42.059 -0.012 0.000 1.350 51 L HN 0.347 nan 8.230 nan 0.000 0.411 52 Q N 1.657 121.379 119.800 -0.130 0.000 2.278 52 Q HA 0.691 5.031 4.340 0.000 0.000 0.257 52 Q C -1.753 174.054 176.000 -0.321 0.000 0.928 52 Q CA -0.692 54.837 55.803 -0.456 0.000 0.932 52 Q CB 1.778 30.195 28.738 -0.534 0.000 1.221 52 Q HN 0.728 nan 8.270 nan 0.000 0.434 53 L N 4.210 125.218 121.223 -0.358 0.000 2.385 53 L HA 0.465 4.806 4.340 0.000 0.000 0.273 53 L C -0.755 175.992 176.870 -0.205 0.000 0.990 53 L CA -0.390 54.329 54.840 -0.202 0.000 0.821 53 L CB 1.863 43.841 42.059 -0.134 0.000 1.279 53 L HN 0.656 nan 8.230 nan 0.000 0.412 54 N N 2.610 121.233 118.700 -0.128 0.000 2.466 54 N HA 0.211 4.951 4.740 0.000 0.000 0.294 54 N C -0.561 174.923 175.510 -0.043 0.000 1.129 54 N CA -0.133 52.861 53.050 -0.092 0.000 0.931 54 N CB 1.323 39.766 38.487 -0.073 0.000 1.193 54 N HN 0.662 nan 8.380 nan 0.000 0.500 55 E N -0.433 119.752 120.200 -0.025 0.000 2.199 55 E HA -0.226 4.124 4.350 0.000 0.000 0.208 55 E C -0.787 175.831 176.600 0.031 0.000 1.310 55 E CA 0.225 56.629 56.400 0.006 0.000 0.709 55 E CB -1.067 28.640 29.700 0.012 0.000 1.127 55 E HN 0.562 nan 8.360 nan 0.000 0.354 56 A N 1.958 124.790 122.820 0.020 0.000 2.404 56 A HA 0.215 4.535 4.320 0.000 0.000 0.273 56 A C 0.213 177.869 177.584 0.120 0.000 1.144 56 A CA 0.023 52.096 52.037 0.059 0.000 0.806 56 A CB 0.481 19.474 19.000 -0.012 0.000 1.080 56 A HN 0.325 nan 8.150 nan 0.000 0.509 57 E N 2.423 122.751 120.200 0.214 0.000 2.158 57 E HA 0.240 4.590 4.350 0.000 0.000 0.271 57 E C -0.495 176.322 176.600 0.362 0.000 0.911 57 E CA -0.399 56.146 56.400 0.241 0.000 0.767 57 E CB 0.870 30.753 29.700 0.305 0.000 1.120 57 E HN 0.779 nan 8.360 nan 0.000 0.405 58 E N 4.231 124.570 120.200 0.231 0.000 2.289 58 E HA 0.174 4.524 4.350 0.000 0.000 0.278 58 E C -1.396 175.200 176.600 -0.006 0.000 1.032 58 E CA -0.304 56.251 56.400 0.259 0.000 0.854 58 E CB 0.542 30.407 29.700 0.277 0.000 1.046 58 E HN 0.283 nan 8.360 nan 0.000 0.409 59 F N 3.481 123.366 119.950 -0.107 0.000 2.477 59 F HA 0.323 4.850 4.527 0.000 0.000 0.335 59 F C -0.563 175.101 175.800 -0.226 0.000 1.130 59 F CA -0.727 57.200 58.000 -0.121 0.000 0.948 59 F CB 1.904 40.853 39.000 -0.086 0.000 1.154 59 F HN 0.180 nan 8.300 nan 0.000 0.439 60 V N 3.467 123.273 119.914 -0.180 0.000 2.384 60 V HA 0.608 4.728 4.120 0.000 0.000 0.287 60 V C 0.316 176.352 176.094 -0.098 0.000 1.020 60 V CA -0.768 61.385 62.300 -0.245 0.000 0.850 60 V CB 1.184 32.666 31.823 -0.569 0.000 0.987 60 V HN 0.983 nan 8.190 nan 0.000 0.436 61 A N 4.252 127.040 122.820 -0.053 0.000 2.783 61 A HA -0.022 4.298 4.320 0.000 0.000 0.292 61 A C 1.692 179.300 177.584 0.039 0.000 1.495 61 A CA 1.376 53.408 52.037 -0.009 0.000 0.787 61 A CB -1.618 17.376 19.000 -0.009 0.000 1.017 61 A HN 2.646 nan 8.150 nan 0.000 0.516 62 G N -3.633 105.218 108.800 0.084 0.000 2.153 62 G HA2 0.008 3.968 3.960 0.000 0.000 0.252 62 G HA3 0.008 3.968 3.960 0.000 0.000 0.252 62 G C 0.254 175.313 174.900 0.266 0.000 0.994 62 G CA 0.665 45.865 45.100 0.167 0.000 0.698 62 G HN 1.885 nan 8.290 nan 0.000 0.521 63 V N 0.599 120.622 119.914 0.182 0.000 2.495 63 V HA 0.692 4.813 4.120 0.000 0.000 0.298 63 V C 0.797 176.808 176.094 -0.138 0.000 1.031 63 V CA -0.142 62.210 62.300 0.086 0.000 0.871 63 V CB 1.775 33.653 31.823 0.092 0.000 0.988 63 V HN 0.627 nan 8.190 nan 0.000 0.432 64 S N 3.263 118.749 115.700 -0.356 0.000 2.531 64 S HA 0.172 4.642 4.470 0.000 0.000 0.279 64 S C 0.549 175.066 174.600 -0.138 0.000 1.305 64 S CA -0.104 57.700 58.200 -0.662 0.000 1.058 64 S CB -0.029 62.822 63.200 -0.583 0.000 0.899 64 S HN 0.832 nan 8.310 nan 0.000 0.493 65 H N 3.305 122.185 119.070 -0.316 0.000 2.487 65 H HA 0.345 4.901 4.556 0.000 0.000 0.290 65 H C 1.065 176.331 175.328 -0.104 0.000 1.081 65 H CA -0.017 55.942 56.048 -0.147 0.000 1.116 65 H CB 0.164 29.877 29.762 -0.083 0.000 1.560 65 H HN 1.016 nan 8.280 nan 0.000 0.548 66 G N 0.725 109.493 108.800 -0.053 0.000 2.612 66 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 66 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 66 G C -0.474 174.426 174.900 -0.001 0.000 1.274 66 G CA -0.841 44.241 45.100 -0.030 0.000 0.849 66 G HN 0.132 nan 8.290 nan 0.000 0.595 67 T N 1.009 115.570 114.554 0.012 0.000 2.882 67 T HA 0.651 5.001 4.350 0.000 0.000 0.287 67 T C 0.784 175.506 174.700 0.038 0.000 0.992 67 T CA -0.201 61.920 62.100 0.034 0.000 1.076 67 T CB 1.220 70.104 68.868 0.026 0.000 0.961 67 T HN 0.604 nan 8.240 nan 0.000 0.490 68 L N 1.170 122.418 121.223 0.043 0.000 2.332 68 L HA 0.671 5.011 4.340 0.000 0.000 0.269 68 L C 1.409 178.284 176.870 0.008 0.000 1.016 68 L CA -1.038 53.813 54.840 0.018 0.000 0.809 68 L CB 1.146 43.199 42.059 -0.010 0.000 1.280 68 L HN 0.811 nan 8.230 nan 0.000 0.447 69 G N -0.281 108.520 108.800 0.002 0.000 2.935 69 G HA2 0.099 4.059 3.960 0.000 0.000 0.157 69 G HA3 0.099 4.059 3.960 0.000 0.000 0.157 69 G C -0.103 174.783 174.900 -0.024 0.000 1.712 69 G CA -0.368 44.732 45.100 0.000 0.000 1.071 69 G HN 0.546 nan 8.290 nan 0.000 0.539 70 E N 0.588 120.774 120.200 -0.023 0.000 2.338 70 E HA 0.317 4.667 4.350 0.000 0.000 0.272 70 E C -0.080 176.466 176.600 -0.091 0.000 1.029 70 E CA 0.134 56.479 56.400 -0.091 0.000 0.872 70 E CB 1.480 31.143 29.700 -0.062 0.000 1.015 70 E HN 0.437 nan 8.360 nan 0.000 0.417 71 I N -1.271 119.174 120.570 -0.207 0.000 2.785 71 I HA 0.541 4.711 4.170 0.000 0.000 0.302 71 I C -0.931 175.049 176.117 -0.229 0.000 1.069 71 I CA -1.103 60.120 61.300 -0.128 0.000 1.045 71 I CB 1.548 39.447 38.000 -0.169 0.000 1.236 71 I HN 0.160 nan 8.210 nan 0.000 0.429 72 F N 4.795 124.715 119.950 -0.050 0.000 2.460 72 F HA 0.602 5.129 4.527 -0.000 0.000 0.341 72 F C -0.180 175.608 175.800 -0.021 0.000 1.130 72 F CA -0.439 57.548 58.000 -0.022 0.000 0.962 72 F CB 1.735 40.729 39.000 -0.009 0.000 1.171 72 F HN 0.240 nan 8.300 nan 0.000 0.436 73 I N 4.296 124.938 120.570 0.119 0.000 2.377 73 I HA 0.430 4.600 4.170 0.000 0.000 0.293 73 I C -0.069 176.133 176.117 0.142 0.000 0.987 73 I CA -0.959 60.395 61.300 0.089 0.000 1.185 73 I CB 1.392 39.423 38.000 0.053 0.000 1.341 73 I HN 0.391 nan 8.210 nan 0.000 0.455 74 R N 3.748 124.337 120.500 0.148 0.000 2.312 74 R HA 0.413 4.754 4.340 0.000 0.000 0.311 74 R C 1.086 177.498 176.300 0.187 0.000 1.004 74 R CA 0.248 56.451 56.100 0.172 0.000 0.902 74 R CB 1.627 32.017 30.300 0.150 0.000 1.073 74 R HN 0.964 nan 8.270 nan 0.000 0.457 75 S N 3.723 119.565 115.700 0.237 0.000 2.422 75 S HA -0.353 4.117 4.470 0.000 0.000 0.248 75 S C 1.443 176.110 174.600 0.112 0.000 1.069 75 S CA 2.580 60.929 58.200 0.248 0.000 1.214 75 S CB -0.742 62.599 63.200 0.234 0.000 1.122 75 S HN 0.808 nan 8.310 nan 0.000 0.432 76 N N 1.218 119.967 118.700 0.082 0.000 2.182 76 N HA -0.155 4.585 4.740 0.000 0.000 0.192 76 N C 0.919 176.463 175.510 0.057 0.000 1.007 76 N CA 1.246 54.320 53.050 0.040 0.000 0.873 76 N CB -0.283 38.245 38.487 0.067 0.000 0.998 76 N HN 0.539 nan 8.380 nan 0.000 0.436 77 N N 0.512 119.269 118.700 0.095 0.000 2.398 77 N HA 0.035 4.775 4.740 0.000 0.000 0.188 77 N C -0.601 174.876 175.510 -0.056 0.000 1.122 77 N CA 0.243 53.340 53.050 0.078 0.000 0.866 77 N CB 0.604 39.190 38.487 0.165 0.000 0.970 77 N HN -0.002 nan 8.380 nan 0.000 0.462 78 V N 1.882 121.791 119.914 -0.007 0.000 2.427 78 V HA 0.141 4.261 4.120 0.000 0.000 0.286 78 V C 1.111 177.174 176.094 -0.052 0.000 1.034 78 V CA -0.463 61.833 62.300 -0.007 0.000 0.893 78 V CB 2.100 34.023 31.823 0.166 0.000 0.982 78 V HN -0.023 nan 8.190 nan 0.000 0.452 79 L N 5.482 126.643 121.223 -0.103 0.000 2.121 79 L HA 0.334 4.675 4.340 0.000 0.000 0.200 79 L C 0.166 177.089 176.870 0.089 0.000 1.077 79 L CA 1.448 56.245 54.840 -0.073 0.000 0.766 79 L CB -0.048 41.905 42.059 -0.177 0.000 0.931 79 L HN 0.782 nan 8.230 nan 0.000 0.452 80 Y N -2.426 117.913 120.300 0.065 0.000 2.656 80 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 80 Y C -1.323 174.647 175.900 0.116 0.000 1.179 80 Y CA -2.437 55.740 58.100 0.127 0.000 1.050 80 Y CB 0.191 38.696 38.460 0.075 0.000 1.308 80 Y HN -0.068 nan 8.280 nan 0.000 0.456 81 I N 3.150 123.976 120.570 0.426 0.000 2.433 81 I HA 0.698 4.868 4.170 0.000 0.000 0.292 81 I C -0.593 175.671 176.117 0.244 0.000 1.001 81 I CA -0.952 60.494 61.300 0.243 0.000 1.119 81 I CB 1.976 40.048 38.000 0.120 0.000 1.289 81 I HN 0.773 nan 8.210 nan 0.000 0.438 82 R N 3.352 123.965 120.500 0.188 0.000 2.807 82 R HA 0.642 4.982 4.340 0.000 0.000 0.276 82 R C -1.021 175.299 176.300 0.034 0.000 0.979 82 R CA -0.937 55.228 56.100 0.110 0.000 0.928 82 R CB 1.907 32.300 30.300 0.156 0.000 1.191 82 R HN 0.594 nan 8.270 nan 0.000 0.471 83 E N 3.175 123.372 120.200 -0.005 0.000 2.200 83 E HA 0.205 4.555 4.350 0.000 0.000 0.283 83 E C -0.784 175.811 176.600 -0.007 0.000 1.015 83 E CA -0.717 55.672 56.400 -0.017 0.000 0.819 83 E CB 0.929 30.593 29.700 -0.060 0.000 1.081 83 E HN 0.498 nan 8.360 nan 0.000 0.397 84 L N 7.071 128.293 121.223 -0.002 0.000 2.367 84 L HA 0.165 4.505 4.340 0.000 0.000 0.275 84 L C -1.178 175.690 176.870 -0.004 0.000 1.129 84 L CA -1.537 53.294 54.840 -0.016 0.000 0.839 84 L CB 0.275 42.315 42.059 -0.032 0.000 1.133 84 L HN 0.640 nan 8.230 nan 0.000 0.453 85 P HA -0.255 nan 4.420 nan 0.000 0.218 85 P C -0.392 176.911 177.300 0.005 0.000 1.132 85 P CA 1.776 64.872 63.100 -0.006 0.000 0.968 85 P CB -0.180 31.513 31.700 -0.012 0.000 0.783 86 N N 0.000 118.702 118.700 0.003 0.000 1.763 86 N HA 0.000 4.740 4.740 0.000 0.000 0.220 86 N CA 0.000 53.053 53.050 0.005 0.000 0.885 86 N CB 0.000 38.492 38.487 0.008 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667