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 3flv_1_B DATA FIRST_RESID 3 DATA SEQUENCE SMHETRFEAA VKVIQSLPKN GSFQPTNEMM LKFYSFYKQA TEGPCKLSRP DATA SEQUENCE GFWDPIGRYK WDAWSSLGDM TKEEAMIAYV EEMKKIIET 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.584 174.600 -0.026 0.000 1.055 3 S CA 0.000 58.204 58.200 0.006 0.000 1.107 3 S CB 0.000 63.228 63.200 0.048 0.000 0.593 4 M N 0.139 119.673 119.600 -0.109 0.000 2.159 4 M HA 0.015 4.494 4.480 -0.002 0.000 0.263 4 M C 1.746 177.929 176.300 -0.194 0.000 1.063 4 M CA 1.688 56.877 55.300 -0.185 0.000 1.110 4 M CB -1.136 31.294 32.600 -0.283 0.000 1.374 4 M HN 0.727 nan 8.290 nan 0.000 0.411 5 H N 0.572 119.655 119.070 0.022 0.000 2.357 5 H HA -0.015 4.540 4.556 -0.001 0.000 0.301 5 H C 2.703 178.071 175.328 0.067 0.000 1.082 5 H CA 2.126 58.193 56.048 0.031 0.000 1.342 5 H CB -0.756 28.998 29.762 -0.012 0.000 1.389 5 H HN 0.758 nan 8.280 nan 0.000 0.511 6 E N 1.325 121.614 120.200 0.149 0.000 2.110 6 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 6 E C 2.306 179.001 176.600 0.159 0.000 0.988 6 E CA 1.696 58.178 56.400 0.136 0.000 0.804 6 E CB -1.134 28.610 29.700 0.073 0.000 0.745 6 E HN 0.489 nan 8.360 nan 0.000 0.458 7 T N -0.160 114.450 114.554 0.093 0.000 2.812 7 T HA -0.027 4.322 4.350 -0.002 0.000 0.264 7 T C 2.244 176.994 174.700 0.084 0.000 1.042 7 T CA 1.089 63.230 62.100 0.067 0.000 1.140 7 T CB -0.132 68.751 68.868 0.024 0.000 0.870 7 T HN 0.433 nan 8.240 nan 0.000 0.445 8 R N 0.177 120.739 120.500 0.103 0.000 2.075 8 R HA 0.061 4.400 4.340 -0.002 0.000 0.232 8 R C 2.146 178.554 176.300 0.180 0.000 1.126 8 R CA 1.200 57.371 56.100 0.120 0.000 0.963 8 R CB -0.509 29.865 30.300 0.125 0.000 0.858 8 R HN 0.379 nan 8.270 nan 0.000 0.435 9 F N 2.042 122.038 119.950 0.077 0.000 2.075 9 F HA -0.234 4.292 4.527 -0.001 0.000 0.297 9 F C 2.768 178.589 175.800 0.036 0.000 1.113 9 F CA 2.242 60.280 58.000 0.064 0.000 1.218 9 F CB -0.449 38.547 39.000 -0.008 0.000 0.984 9 F HN 0.140 nan 8.300 nan 0.000 0.472 10 E N 0.662 120.860 120.200 -0.002 0.000 2.209 10 E HA -0.130 4.219 4.350 -0.002 0.000 0.196 10 E C 2.034 178.561 176.600 -0.121 0.000 0.993 10 E CA 1.413 57.739 56.400 -0.122 0.000 0.819 10 E CB -1.377 28.341 29.700 0.030 0.000 0.745 10 E HN 0.653 nan 8.360 nan 0.000 0.477 11 A N 0.596 123.389 122.820 -0.046 0.000 1.897 11 A HA 0.374 4.693 4.320 -0.002 0.000 0.215 11 A C 2.827 180.394 177.584 -0.028 0.000 1.181 11 A CA 2.030 54.053 52.037 -0.023 0.000 0.620 11 A CB -0.603 18.405 19.000 0.014 0.000 0.821 11 A HN 0.945 nan 8.150 nan 0.000 0.443 12 A N -0.389 122.429 122.820 -0.005 0.000 1.877 12 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 12 A C 2.227 179.832 177.584 0.035 0.000 1.186 12 A CA 1.796 53.879 52.037 0.076 0.000 0.620 12 A CB -1.068 18.091 19.000 0.265 0.000 0.822 12 A HN 0.369 nan 8.150 nan 0.000 0.443 13 V N 1.133 120.955 119.914 -0.154 0.000 2.252 13 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 13 V C 2.989 179.003 176.094 -0.135 0.000 1.056 13 V CA 2.690 64.844 62.300 -0.243 0.000 1.022 13 V CB -0.976 30.512 31.823 -0.559 0.000 0.641 13 V HN 0.839 nan 8.190 nan 0.000 0.445 14 K N 0.216 120.547 120.400 -0.115 0.000 2.148 14 K HA 0.012 4.331 4.320 -0.002 0.000 0.204 14 K C 2.139 178.703 176.600 -0.060 0.000 1.050 14 K CA 1.490 57.731 56.287 -0.075 0.000 0.942 14 K CB -1.603 30.865 32.500 -0.055 0.000 0.724 14 K HN 0.609 nan 8.250 nan 0.000 0.446 15 V N 1.084 120.968 119.914 -0.050 0.000 2.282 15 V HA -0.075 4.044 4.120 -0.002 0.000 0.249 15 V C 2.753 178.806 176.094 -0.069 0.000 1.057 15 V CA 2.705 64.978 62.300 -0.046 0.000 1.032 15 V CB -0.628 31.176 31.823 -0.031 0.000 0.645 15 V HN 0.444 nan 8.190 nan 0.000 0.447 16 I N -0.708 119.812 120.570 -0.083 0.000 2.353 16 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 16 I C 2.640 178.691 176.117 -0.110 0.000 1.119 16 I CA 1.271 62.498 61.300 -0.121 0.000 1.417 16 I CB -0.140 37.777 38.000 -0.138 0.000 1.078 16 I HN 0.483 nan 8.210 nan 0.000 0.421 17 Q N -0.133 119.606 119.800 -0.101 0.000 2.437 17 Q HA -0.080 4.259 4.340 -0.002 0.000 0.210 17 Q C 1.912 177.870 176.000 -0.070 0.000 0.972 17 Q CA 1.241 56.990 55.803 -0.091 0.000 0.903 17 Q CB 0.090 28.775 28.738 -0.088 0.000 0.967 17 Q HN 0.437 nan 8.270 nan 0.000 0.486 18 S N -0.149 115.513 115.700 -0.065 0.000 2.502 18 S HA 0.146 4.615 4.470 -0.002 0.000 0.215 18 S C 0.455 175.022 174.600 -0.054 0.000 1.009 18 S CA -0.247 57.922 58.200 -0.052 0.000 0.908 18 S CB 0.334 63.508 63.200 -0.043 0.000 0.801 18 S HN 0.174 nan 8.310 nan 0.000 0.505 19 L N 4.199 125.382 121.223 -0.065 0.000 2.455 19 L HA 0.208 4.547 4.340 -0.002 0.000 0.272 19 L C -2.021 174.804 176.870 -0.074 0.000 1.174 19 L CA -1.261 53.539 54.840 -0.066 0.000 0.869 19 L CB -0.185 41.829 42.059 -0.076 0.000 1.130 19 L HN 0.071 nan 8.230 nan 0.000 0.474 20 P HA 0.142 nan 4.420 nan 0.000 0.280 20 P C -1.096 176.134 177.300 -0.116 0.000 1.244 20 P CA -0.573 62.477 63.100 -0.083 0.000 0.784 20 P CB 0.707 32.362 31.700 -0.075 0.000 0.913 21 K N 2.847 123.182 120.400 -0.109 0.000 2.378 21 K HA 0.109 4.428 4.320 -0.002 0.000 0.288 21 K C 0.664 177.172 176.600 -0.154 0.000 1.057 21 K CA -0.086 56.121 56.287 -0.132 0.000 0.971 21 K CB 0.054 32.496 32.500 -0.096 0.000 0.975 21 K HN 0.578 nan 8.250 nan 0.000 0.475 22 N N 0.163 118.720 118.700 -0.238 0.000 2.482 22 N HA 0.199 4.938 4.740 -0.002 0.000 0.279 22 N C 1.028 176.421 175.510 -0.196 0.000 1.182 22 N CA -0.860 52.050 53.050 -0.233 0.000 0.969 22 N CB 1.234 39.518 38.487 -0.338 0.000 1.201 22 N HN 0.321 nan 8.380 nan 0.000 0.523 23 G N -1.270 107.452 108.800 -0.131 0.000 2.534 23 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.217 23 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.217 23 G C 1.404 176.264 174.900 -0.067 0.000 1.128 23 G CA 0.812 45.864 45.100 -0.081 0.000 0.784 23 G HN 0.765 nan 8.290 nan 0.000 0.542 24 S N 0.233 115.875 115.700 -0.097 0.000 2.327 24 S HA 0.518 4.987 4.470 -0.002 0.000 0.213 24 S C 0.709 175.360 174.600 0.084 0.000 1.032 24 S CA 0.905 59.113 58.200 0.013 0.000 0.960 24 S CB -0.135 63.126 63.200 0.102 0.000 0.900 24 S HN 0.550 nan 8.310 nan 0.000 0.469 25 F N -0.364 119.582 119.950 -0.007 0.000 2.650 25 F HA 0.749 5.275 4.527 -0.002 0.000 0.320 25 F C -0.841 174.953 175.800 -0.010 0.000 1.091 25 F CA -1.191 56.805 58.000 -0.007 0.000 0.962 25 F CB 1.372 40.368 39.000 -0.006 0.000 1.363 25 F HN 0.400 nan 8.300 nan 0.000 0.482 26 Q N -0.055 119.903 119.800 0.262 0.000 2.590 26 Q HA 0.645 4.984 4.340 -0.002 0.000 0.295 26 Q C -3.218 172.892 176.000 0.184 0.000 0.973 26 Q CA -2.121 53.764 55.803 0.137 0.000 0.768 26 Q CB 1.454 30.213 28.738 0.036 0.000 1.479 26 Q HN 0.492 nan 8.270 nan 0.000 0.419 27 P HA 0.054 nan 4.420 nan 0.000 0.268 27 P C -0.408 176.939 177.300 0.078 0.000 1.208 27 P CA 0.024 63.182 63.100 0.098 0.000 0.777 27 P CB 0.320 32.064 31.700 0.074 0.000 0.875 28 T N -0.821 113.775 114.554 0.069 0.000 2.855 28 T HA 0.028 4.377 4.350 -0.002 0.000 0.314 28 T C 1.234 175.959 174.700 0.041 0.000 1.077 28 T CA -0.468 61.659 62.100 0.046 0.000 1.095 28 T CB 0.187 69.075 68.868 0.032 0.000 0.987 28 T HN 0.229 nan 8.240 nan 0.000 0.546 29 N N 0.969 119.679 118.700 0.016 0.000 2.104 29 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 29 N C 1.707 177.221 175.510 0.006 0.000 1.024 29 N CA 1.556 54.608 53.050 0.002 0.000 0.853 29 N CB -0.476 37.985 38.487 -0.042 0.000 1.008 29 N HN 0.894 nan 8.380 nan 0.000 0.424 30 E N 0.677 120.875 120.200 -0.003 0.000 2.085 30 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 30 E C 2.009 178.631 176.600 0.036 0.000 0.994 30 E CA 0.987 57.386 56.400 -0.000 0.000 0.801 30 E CB -0.056 29.639 29.700 -0.008 0.000 0.743 30 E HN 0.309 nan 8.360 nan 0.000 0.453 31 M N -0.109 119.535 119.600 0.073 0.000 2.086 31 M HA -0.193 4.286 4.480 -0.002 0.000 0.261 31 M C 2.152 178.605 176.300 0.255 0.000 1.067 31 M CA 1.622 57.017 55.300 0.157 0.000 1.116 31 M CB -0.031 32.681 32.600 0.188 0.000 1.348 31 M HN 0.158 nan 8.290 nan 0.000 0.407 32 M N 0.041 119.748 119.600 0.177 0.000 2.086 32 M HA -0.201 4.278 4.480 -0.002 0.000 0.261 32 M C 2.083 178.504 176.300 0.200 0.000 1.067 32 M CA 1.686 57.094 55.300 0.181 0.000 1.116 32 M CB -0.535 32.121 32.600 0.092 0.000 1.348 32 M HN 0.369 nan 8.290 nan 0.000 0.407 33 L N -0.387 120.909 121.223 0.122 0.000 2.141 33 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 33 L C 2.507 179.426 176.870 0.081 0.000 1.094 33 L CA 1.090 56.003 54.840 0.120 0.000 0.763 33 L CB -0.546 41.550 42.059 0.063 0.000 0.908 33 L HN 0.261 nan 8.230 nan 0.000 0.437 34 K N -0.128 120.270 120.400 -0.002 0.000 1.991 34 K HA -0.185 4.134 4.320 -0.002 0.000 0.212 34 K C 2.111 178.560 176.600 -0.252 0.000 1.049 34 K CA 1.800 57.962 56.287 -0.210 0.000 0.932 34 K CB -0.307 32.075 32.500 -0.196 0.000 0.717 34 K HN 0.073 nan 8.250 nan 0.000 0.441 35 F N -0.163 119.804 119.950 0.028 0.000 2.171 35 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 35 F C 2.417 178.382 175.800 0.275 0.000 1.090 35 F CA 1.345 59.421 58.000 0.127 0.000 1.293 35 F CB -0.747 38.242 39.000 -0.019 0.000 1.013 35 F HN 0.160 nan 8.300 nan 0.000 0.486 36 Y N 1.303 121.755 120.300 0.255 0.000 2.128 36 Y HA -0.330 4.219 4.550 -0.002 0.000 0.284 36 Y C 2.687 178.641 175.900 0.089 0.000 1.154 36 Y CA 1.797 60.000 58.100 0.173 0.000 1.149 36 Y CB -0.797 37.719 38.460 0.094 0.000 0.976 36 Y HN 0.090 nan 8.280 nan 0.000 0.505 37 S N -0.134 115.544 115.700 -0.037 0.000 2.368 37 S HA -0.199 4.270 4.470 -0.002 0.000 0.224 37 S C 1.838 176.295 174.600 -0.239 0.000 1.029 37 S CA 1.296 59.359 58.200 -0.229 0.000 0.988 37 S CB -1.350 61.734 63.200 -0.193 0.000 0.838 37 S HN 0.369 nan 8.310 nan 0.000 0.462 38 F N 1.247 121.239 119.950 0.070 0.000 2.134 38 F HA 0.029 4.555 4.527 -0.002 0.000 0.299 38 F C 2.463 178.286 175.800 0.038 0.000 1.097 38 F CA 0.399 58.464 58.000 0.108 0.000 1.264 38 F CB -1.502 37.674 39.000 0.293 0.000 1.001 38 F HN 0.222 nan 8.300 nan 0.000 0.479 39 Y N 1.316 121.735 120.300 0.198 0.000 2.128 39 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 39 Y C 2.327 178.062 175.900 -0.275 0.000 1.154 39 Y CA 1.809 59.908 58.100 -0.001 0.000 1.149 39 Y CB -0.257 38.229 38.460 0.043 0.000 0.976 39 Y HN -0.198 nan 8.280 nan 0.000 0.505 40 K N 0.112 120.158 120.400 -0.589 0.000 2.025 40 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 40 K C 2.126 178.237 176.600 -0.815 0.000 1.049 40 K CA 1.675 57.301 56.287 -1.103 0.000 0.933 40 K CB -0.741 30.379 32.500 -2.300 0.000 0.714 40 K HN 0.395 nan 8.250 nan 0.000 0.438 41 Q N 0.763 120.237 119.800 -0.543 0.000 2.096 41 Q HA -0.084 4.255 4.340 -0.002 0.000 0.204 41 Q C 1.907 177.795 176.000 -0.186 0.000 0.982 41 Q CA 1.999 57.737 55.803 -0.109 0.000 0.850 41 Q CB -0.314 28.461 28.738 0.061 0.000 0.901 41 Q HN 0.314 nan 8.270 nan 0.000 0.422 42 A N -0.872 121.760 122.820 -0.313 0.000 1.902 42 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 42 A C 2.332 179.646 177.584 -0.449 0.000 1.181 42 A CA 2.377 54.126 52.037 -0.481 0.000 0.623 42 A CB -1.474 16.991 19.000 -0.891 0.000 0.818 42 A HN 0.636 nan 8.150 nan 0.000 0.443 43 T N -2.195 112.069 114.554 -0.484 0.000 2.953 43 T HA 0.341 4.690 4.350 -0.002 0.000 0.247 43 T C 1.838 176.408 174.700 -0.217 0.000 1.029 43 T CA 1.977 63.848 62.100 -0.382 0.000 1.144 43 T CB -0.249 68.274 68.868 -0.575 0.000 0.870 43 T HN 0.541 nan 8.240 nan 0.000 0.446 44 E N 0.224 120.307 120.200 -0.195 0.000 2.431 44 E HA 0.503 4.852 4.350 -0.002 0.000 0.200 44 E C 1.516 178.197 176.600 0.134 0.000 0.995 44 E CA 0.886 57.293 56.400 0.012 0.000 0.915 44 E CB -0.750 29.012 29.700 0.103 0.000 0.930 44 E HN 1.591 nan 8.360 nan 0.000 0.496 45 G N 0.052 108.908 108.800 0.092 0.000 2.681 45 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.220 45 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.220 45 G C -2.614 172.463 174.900 0.294 0.000 1.353 45 G CA -0.452 44.721 45.100 0.123 0.000 0.872 45 G HN 0.375 nan 8.290 nan 0.000 0.557 46 P HA 0.330 nan 4.420 nan 0.000 0.267 46 P C 0.495 177.682 177.300 -0.190 0.000 1.200 46 P CA -0.123 63.000 63.100 0.037 0.000 0.772 46 P CB 0.738 32.415 31.700 -0.038 0.000 0.855 47 C N 3.383 122.260 119.300 -0.705 0.000 2.624 47 C HA 0.355 4.814 4.460 -0.002 0.000 0.397 47 C C 1.774 176.393 174.990 -0.619 0.000 1.331 47 C CA 0.681 58.918 59.018 -1.303 0.000 1.716 47 C CB -1.702 24.937 27.740 -1.835 0.000 2.452 47 C HN 0.717 nan 8.230 nan 0.000 0.586 48 K N 4.403 124.556 120.400 -0.410 0.000 2.168 48 K HA 0.431 4.750 4.320 -0.002 0.000 0.201 48 K C 1.255 177.828 176.600 -0.046 0.000 1.049 48 K CA 1.196 57.382 56.287 -0.167 0.000 0.974 48 K CB -1.209 31.240 32.500 -0.085 0.000 0.792 48 K HN 1.436 nan 8.250 nan 0.000 0.463 49 L N 2.201 123.410 121.223 -0.024 0.000 2.535 49 L HA 0.371 4.710 4.340 -0.002 0.000 0.301 49 L C 0.943 178.052 176.870 0.399 0.000 1.275 49 L CA 0.306 55.249 54.840 0.171 0.000 0.843 49 L CB -0.885 41.294 42.059 0.201 0.000 1.094 49 L HN 0.813 nan 8.230 nan 0.000 0.532 50 S N 0.834 116.614 115.700 0.132 0.000 2.584 50 S HA 0.523 4.992 4.470 -0.002 0.000 0.273 50 S C 0.193 174.378 174.600 -0.692 0.000 1.311 50 S CA -0.515 57.614 58.200 -0.119 0.000 1.034 50 S CB 0.645 63.774 63.200 -0.119 0.000 0.939 50 S HN 0.965 nan 8.310 nan 0.000 0.513 51 R N 1.868 121.545 120.500 -1.372 0.000 2.484 51 R HA 0.163 4.502 4.340 -0.002 0.000 0.293 51 R C -2.365 173.403 176.300 -0.886 0.000 1.023 51 R CA -1.185 53.774 56.100 -1.901 0.000 1.037 51 R CB -0.367 28.958 30.300 -1.626 0.000 0.951 51 R HN 0.444 nan 8.270 nan 0.000 0.418 52 P HA -0.014 nan 4.420 nan 0.000 0.269 52 P C -0.366 176.523 177.300 -0.684 0.000 1.211 52 P CA 0.024 62.807 63.100 -0.528 0.000 0.781 52 P CB 0.581 32.044 31.700 -0.395 0.000 0.877 53 G N 0.424 108.572 108.800 -1.086 0.000 2.616 53 G HA2 0.237 4.196 3.960 -0.002 0.000 0.268 53 G HA3 0.237 4.196 3.960 -0.002 0.000 0.268 53 G C 0.471 174.557 174.900 -1.357 0.000 1.213 53 G CA -0.585 43.593 45.100 -1.537 0.000 0.926 53 G HN 0.566 nan 8.290 nan 0.000 0.523 54 F N -1.953 117.533 119.950 -0.772 0.000 2.408 54 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 54 F C 1.900 177.564 175.800 -0.226 0.000 1.090 54 F CA 0.688 58.477 58.000 -0.353 0.000 1.427 54 F CB -0.561 38.365 39.000 -0.123 0.000 1.070 54 F HN 0.583 nan 8.300 nan 0.000 0.549 55 W N 0.697 121.516 121.300 -0.802 0.000 2.825 55 W HA 0.141 4.801 4.660 -0.001 0.000 0.243 55 W C 0.168 176.532 176.519 -0.258 0.000 1.293 55 W CA 0.223 57.255 57.345 -0.521 0.000 1.403 55 W CB -0.583 28.503 29.460 -0.623 0.000 1.134 55 W HN 0.054 nan 8.180 nan 0.000 0.666 56 D N 1.104 121.214 120.400 -0.482 0.000 2.517 56 D HA 0.174 4.813 4.640 -0.002 0.000 0.301 56 D C -1.398 174.686 176.300 -0.359 0.000 1.202 56 D CA -2.564 51.246 54.000 -0.316 0.000 0.910 56 D CB 0.883 41.468 40.800 -0.358 0.000 1.021 56 D HN -0.165 nan 8.370 nan 0.000 0.499 57 P HA -0.098 nan 4.420 nan 0.000 0.217 57 P C 1.808 178.607 177.300 -0.835 0.000 1.150 57 P CA 0.637 63.394 63.100 -0.573 0.000 0.832 57 P CB 0.740 32.218 31.700 -0.370 0.000 0.787 58 I N -0.075 120.261 120.570 -0.391 0.000 2.252 58 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 58 I C 2.729 178.748 176.117 -0.163 0.000 1.102 58 I CA 1.617 62.805 61.300 -0.186 0.000 1.385 58 I CB -1.320 36.657 38.000 -0.039 0.000 1.064 58 I HN -0.009 nan 8.210 nan 0.000 0.414 59 G N 0.882 109.584 108.800 -0.162 0.000 2.469 59 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 59 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 59 G C 1.824 176.689 174.900 -0.059 0.000 1.150 59 G CA 0.624 45.671 45.100 -0.088 0.000 0.763 59 G HN 0.299 nan 8.290 nan 0.000 0.561 60 R N -0.911 119.457 120.500 -0.219 0.000 2.073 60 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 60 R C 2.429 178.766 176.300 0.063 0.000 1.134 60 R CA 1.510 57.522 56.100 -0.147 0.000 0.952 60 R CB -0.509 29.616 30.300 -0.291 0.000 0.850 60 R HN 0.446 nan 8.270 nan 0.000 0.433 61 Y N 1.062 121.394 120.300 0.053 0.000 2.181 61 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 61 Y C 2.154 178.105 175.900 0.086 0.000 1.146 61 Y CA 0.934 59.069 58.100 0.058 0.000 1.164 61 Y CB -0.485 37.983 38.460 0.013 0.000 0.982 61 Y HN -0.004 nan 8.280 nan 0.000 0.515 62 K N -1.322 119.192 120.400 0.190 0.000 2.001 62 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 62 K C 2.044 178.877 176.600 0.389 0.000 1.048 62 K CA 1.568 57.927 56.287 0.119 0.000 0.932 62 K CB -0.763 31.608 32.500 -0.214 0.000 0.715 62 K HN 0.351 nan 8.250 nan 0.000 0.437 63 W N 2.858 124.275 121.300 0.195 0.000 2.321 63 W HA -0.279 4.381 4.660 -0.001 0.000 0.306 63 W C 1.313 177.929 176.519 0.162 0.000 1.217 63 W CA 1.807 59.273 57.345 0.202 0.000 1.257 63 W CB -0.084 29.413 29.460 0.061 0.000 1.145 63 W HN 0.099 nan 8.180 nan 0.000 0.509 64 D N -0.033 120.650 120.400 0.473 0.000 2.117 64 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 64 D C 2.293 178.657 176.300 0.106 0.000 0.987 64 D CA 2.057 56.234 54.000 0.294 0.000 0.829 64 D CB -0.905 40.082 40.800 0.313 0.000 0.961 64 D HN 0.258 nan 8.370 nan 0.000 0.460 65 A N 0.275 123.199 122.820 0.174 0.000 1.873 65 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 65 A C 2.115 179.782 177.584 0.138 0.000 1.186 65 A CA 1.238 53.353 52.037 0.130 0.000 0.616 65 A CB -1.115 17.983 19.000 0.163 0.000 0.823 65 A HN 0.361 nan 8.150 nan 0.000 0.442 66 W N 1.608 122.893 121.300 -0.025 0.000 2.355 66 W HA -0.118 4.540 4.660 -0.003 0.000 0.309 66 W C 2.180 178.550 176.519 -0.249 0.000 1.206 66 W CA 1.610 58.879 57.345 -0.126 0.000 1.284 66 W CB -0.924 28.488 29.460 -0.080 0.000 1.145 66 W HN 0.304 nan 8.180 nan 0.000 0.502 67 S N -0.131 115.340 115.700 -0.382 0.000 2.423 67 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 67 S C 1.895 176.324 174.600 -0.285 0.000 1.014 67 S CA 1.294 59.120 58.200 -0.624 0.000 0.965 67 S CB -0.468 61.965 63.200 -1.279 0.000 0.785 67 S HN 0.187 nan 8.310 nan 0.000 0.495 68 S N 1.182 116.796 115.700 -0.143 0.000 2.555 68 S HA 0.192 4.661 4.470 -0.002 0.000 0.230 68 S C 1.358 175.944 174.600 -0.023 0.000 0.978 68 S CA 0.370 58.535 58.200 -0.059 0.000 0.934 68 S CB -0.228 62.962 63.200 -0.017 0.000 0.766 68 S HN 0.431 nan 8.310 nan 0.000 0.533 69 L N 0.076 121.297 121.223 -0.002 0.000 2.446 69 L HA 0.210 4.549 4.340 -0.002 0.000 0.219 69 L C 1.796 178.680 176.870 0.023 0.000 1.116 69 L CA 0.350 55.220 54.840 0.050 0.000 0.844 69 L CB -0.993 41.140 42.059 0.124 0.000 0.970 69 L HN 0.458 nan 8.230 nan 0.000 0.457 70 G N 2.220 110.999 108.800 -0.034 0.000 2.565 70 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.295 70 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.295 70 G C 0.239 175.120 174.900 -0.032 0.000 1.165 70 G CA 0.510 45.581 45.100 -0.049 0.000 0.977 70 G HN 0.528 nan 8.290 nan 0.000 0.546 71 D N 0.283 120.673 120.400 -0.017 0.000 2.424 71 D HA 0.362 5.001 4.640 -0.002 0.000 0.220 71 D C 1.317 177.617 176.300 -0.001 0.000 1.150 71 D CA 0.353 54.346 54.000 -0.012 0.000 0.831 71 D CB -0.263 40.526 40.800 -0.019 0.000 0.981 71 D HN 0.774 nan 8.370 nan 0.000 0.500 72 M N 1.957 121.565 119.600 0.015 0.000 2.219 72 M HA -0.038 4.441 4.480 -0.002 0.000 0.340 72 M C -0.005 176.293 176.300 -0.004 0.000 1.135 72 M CA 0.532 55.841 55.300 0.014 0.000 0.976 72 M CB 0.560 33.193 32.600 0.055 0.000 1.713 72 M HN 0.233 nan 8.290 nan 0.000 0.457 73 T N 2.550 117.084 114.554 -0.034 0.000 2.904 73 T HA 0.410 4.759 4.350 -0.002 0.000 0.290 73 T C 1.245 175.892 174.700 -0.089 0.000 1.018 73 T CA -0.178 61.889 62.100 -0.056 0.000 1.075 73 T CB 1.330 70.157 68.868 -0.068 0.000 0.986 73 T HN 0.845 nan 8.240 nan 0.000 0.523 74 K N 0.881 121.216 120.400 -0.108 0.000 2.074 74 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 74 K C 2.065 178.523 176.600 -0.238 0.000 1.048 74 K CA 2.346 58.526 56.287 -0.178 0.000 0.926 74 K CB -1.399 30.997 32.500 -0.173 0.000 0.713 74 K HN 0.940 nan 8.250 nan 0.000 0.444 75 E N -0.024 120.061 120.200 -0.192 0.000 2.072 75 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 75 E C 2.151 178.601 176.600 -0.250 0.000 0.985 75 E CA 1.070 57.341 56.400 -0.216 0.000 0.801 75 E CB -0.030 29.568 29.700 -0.170 0.000 0.750 75 E HN 0.733 nan 8.360 nan 0.000 0.452 76 E N 0.214 120.291 120.200 -0.205 0.000 2.097 76 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 76 E C 1.989 178.454 176.600 -0.226 0.000 1.000 76 E CA 1.269 57.549 56.400 -0.199 0.000 0.804 76 E CB -0.172 29.450 29.700 -0.130 0.000 0.740 76 E HN 0.367 nan 8.360 nan 0.000 0.454 77 A N 0.702 123.407 122.820 -0.192 0.000 1.898 77 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 77 A C 2.132 179.566 177.584 -0.249 0.000 1.181 77 A CA 1.336 53.270 52.037 -0.173 0.000 0.620 77 A CB -0.413 18.547 19.000 -0.065 0.000 0.819 77 A HN 0.151 nan 8.150 nan 0.000 0.442 78 M N -0.811 118.562 119.600 -0.380 0.000 2.213 78 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 78 M C 2.186 178.459 176.300 -0.046 0.000 1.062 78 M CA 1.238 56.288 55.300 -0.417 0.000 1.105 78 M CB -0.419 31.850 32.600 -0.552 0.000 1.385 78 M HN 0.376 nan 8.290 nan 0.000 0.417 79 I N -0.243 120.240 120.570 -0.146 0.000 2.233 79 I HA -0.141 4.028 4.170 -0.002 0.000 0.243 79 I C 2.755 178.787 176.117 -0.143 0.000 1.093 79 I CA 1.264 62.498 61.300 -0.111 0.000 1.380 79 I CB -1.600 36.252 38.000 -0.247 0.000 1.067 79 I HN 0.453 nan 8.210 nan 0.000 0.413 80 A N -1.028 121.579 122.820 -0.355 0.000 1.930 80 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 80 A C 2.246 179.502 177.584 -0.547 0.000 1.175 80 A CA 1.669 53.308 52.037 -0.663 0.000 0.627 80 A CB -1.038 17.107 19.000 -1.425 0.000 0.815 80 A HN 0.642 nan 8.150 nan 0.000 0.443 81 Y N 0.405 120.472 120.300 -0.388 0.000 2.128 81 Y HA -0.222 4.326 4.550 -0.002 0.000 0.284 81 Y C 2.418 178.422 175.900 0.174 0.000 1.154 81 Y CA 2.233 60.387 58.100 0.090 0.000 1.149 81 Y CB -0.146 38.575 38.460 0.435 0.000 0.976 81 Y HN 0.093 nan 8.280 nan 0.000 0.505 82 V N -0.678 119.437 119.914 0.336 0.000 2.379 82 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 82 V C 2.316 178.483 176.094 0.122 0.000 1.044 82 V CA 1.987 64.447 62.300 0.267 0.000 1.036 82 V CB -0.699 31.280 31.823 0.260 0.000 0.664 82 V HN 0.377 nan 8.190 nan 0.000 0.453 83 E N -0.392 119.831 120.200 0.038 0.000 2.153 83 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 83 E C 2.155 178.741 176.600 -0.023 0.000 0.988 83 E CA 1.413 57.810 56.400 -0.004 0.000 0.811 83 E CB -0.152 29.519 29.700 -0.049 0.000 0.746 83 E HN 0.765 nan 8.360 nan 0.000 0.466 84 E N -0.034 120.115 120.200 -0.086 0.000 2.051 84 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 84 E C 2.105 178.733 176.600 0.046 0.000 0.991 84 E CA 1.871 58.179 56.400 -0.152 0.000 0.799 84 E CB -0.288 29.077 29.700 -0.557 0.000 0.748 84 E HN 0.480 nan 8.360 nan 0.000 0.449 85 M N -0.176 119.544 119.600 0.200 0.000 2.117 85 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 85 M C 2.573 178.950 176.300 0.128 0.000 1.065 85 M CA 2.330 57.782 55.300 0.255 0.000 1.114 85 M CB -0.422 32.301 32.600 0.205 0.000 1.361 85 M HN 0.139 nan 8.290 nan 0.000 0.408 86 K N 1.133 121.588 120.400 0.091 0.000 2.063 86 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 86 K C 2.159 178.787 176.600 0.047 0.000 1.048 86 K CA 2.343 58.666 56.287 0.060 0.000 0.928 86 K CB -1.677 30.853 32.500 0.049 0.000 0.713 86 K HN 0.539 nan 8.250 nan 0.000 0.442 87 K N 0.918 121.343 120.400 0.041 0.000 2.057 87 K HA 0.088 4.407 4.320 -0.002 0.000 0.207 87 K C 2.288 178.911 176.600 0.038 0.000 1.049 87 K CA 1.519 57.824 56.287 0.029 0.000 0.931 87 K CB -0.706 31.802 32.500 0.013 0.000 0.714 87 K HN 0.529 nan 8.250 nan 0.000 0.440 88 I N 0.209 120.818 120.570 0.064 0.000 2.286 88 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 88 I C 2.493 178.637 176.117 0.045 0.000 1.115 88 I CA 1.254 62.594 61.300 0.067 0.000 1.392 88 I CB -0.221 37.847 38.000 0.114 0.000 1.065 88 I HN 0.256 nan 8.210 nan 0.000 0.418 89 I N 0.620 121.217 120.570 0.045 0.000 2.163 89 I HA -0.266 3.903 4.170 -0.002 0.000 0.240 89 I C 2.269 178.398 176.117 0.020 0.000 1.081 89 I CA 1.484 62.802 61.300 0.030 0.000 1.353 89 I CB -0.388 37.631 38.000 0.032 0.000 1.054 89 I HN 0.164 nan 8.210 nan 0.000 0.407 90 E N 0.244 120.457 120.200 0.021 0.000 2.331 90 E HA -0.120 4.229 4.350 -0.002 0.000 0.199 90 E C 0.767 177.373 176.600 0.010 0.000 1.008 90 E CA 0.756 57.165 56.400 0.015 0.000 0.843 90 E CB -0.155 29.554 29.700 0.015 0.000 0.761 90 E HN 0.502 nan 8.360 nan 0.000 0.507 91 T N 0.000 114.560 114.554 0.010 0.000 3.816 91 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 91 T CA 0.000 62.103 62.100 0.004 0.000 1.349 91 T CB 0.000 68.871 68.868 0.005 0.000 0.612 91 T HN 0.000 nan 8.240 nan 0.000 0.658