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 1oyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGRMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPQS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.101 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 L N 1.020 122.333 121.223 0.150 0.000 2.197 2 L HA -0.045 4.294 4.340 -0.002 0.000 0.215 2 L C 2.214 179.167 176.870 0.138 0.000 1.095 2 L CA 1.421 56.383 54.840 0.203 0.000 0.764 2 L CB -1.464 40.678 42.059 0.137 0.000 0.897 2 L HN 0.794 nan 8.230 nan 0.000 0.436 3 L N -0.851 120.413 121.223 0.068 0.000 2.017 3 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 3 L C 2.546 179.444 176.870 0.046 0.000 1.073 3 L CA 1.532 56.393 54.840 0.036 0.000 0.745 3 L CB -1.067 40.993 42.059 0.003 0.000 0.894 3 L HN 0.245 nan 8.230 nan 0.000 0.432 4 E N -1.484 118.718 120.200 0.002 0.000 2.072 4 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 4 E C 1.981 178.720 176.600 0.232 0.000 0.985 4 E CA 0.799 57.229 56.400 0.051 0.000 0.801 4 E CB -0.407 29.067 29.700 -0.375 0.000 0.750 4 E HN 0.270 nan 8.360 nan 0.000 0.452 5 F N 1.009 120.999 119.950 0.066 0.000 2.075 5 F HA -0.057 4.469 4.527 -0.002 0.000 0.297 5 F C 2.201 178.019 175.800 0.031 0.000 1.113 5 F CA 1.796 59.846 58.000 0.083 0.000 1.218 5 F CB -0.986 38.081 39.000 0.113 0.000 0.984 5 F HN 0.070 nan 8.300 nan 0.000 0.472 6 G N 0.121 108.894 108.800 -0.045 0.000 2.442 6 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.219 6 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.219 6 G C 1.567 176.405 174.900 -0.103 0.000 1.141 6 G CA 1.030 46.022 45.100 -0.180 0.000 0.763 6 G HN 0.498 nan 8.290 nan 0.000 0.554 7 R N -0.777 119.725 120.500 0.004 0.000 2.317 7 R HA 0.471 4.809 4.340 -0.002 0.000 0.208 7 R C 1.983 178.331 176.300 0.081 0.000 0.914 7 R CA 0.464 56.584 56.100 0.035 0.000 1.060 7 R CB -0.324 30.011 30.300 0.059 0.000 1.015 7 R HN 0.339 nan 8.270 nan 0.000 0.498 8 M N 0.274 119.919 119.600 0.075 0.000 2.193 8 M HA 0.107 4.586 4.480 -0.002 0.000 0.265 8 M C 1.640 177.938 176.300 -0.003 0.000 1.071 8 M CA 1.514 56.852 55.300 0.062 0.000 1.140 8 M CB 0.069 32.686 32.600 0.028 0.000 1.369 8 M HN 0.243 nan 8.290 nan 0.000 0.423 9 I N 0.427 120.940 120.570 -0.096 0.000 2.264 9 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 9 I C 2.229 178.291 176.117 -0.092 0.000 1.111 9 I CA 1.044 62.251 61.300 -0.155 0.000 1.382 9 I CB -0.326 37.443 38.000 -0.386 0.000 1.060 9 I HN 0.368 nan 8.210 nan 0.000 0.418 10 L N 0.214 121.402 121.223 -0.058 0.000 2.341 10 L HA -0.055 4.284 4.340 -0.002 0.000 0.214 10 L C 2.180 179.050 176.870 0.001 0.000 1.115 10 L CA 1.442 56.266 54.840 -0.027 0.000 0.820 10 L CB -0.339 41.709 42.059 -0.018 0.000 0.944 10 L HN 0.127 nan 8.230 nan 0.000 0.452 11 E N -0.585 119.628 120.200 0.022 0.000 2.112 11 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 11 E C 1.687 178.306 176.600 0.032 0.000 0.979 11 E CA 0.882 57.308 56.400 0.043 0.000 0.814 11 E CB 0.096 29.850 29.700 0.090 0.000 0.762 11 E HN 0.523 nan 8.360 nan 0.000 0.460 12 E N -0.012 120.202 120.200 0.022 0.000 2.102 12 E HA -0.062 4.287 4.350 -0.002 0.000 0.190 12 E C 2.312 178.924 176.600 0.020 0.000 0.971 12 E CA 1.572 57.986 56.400 0.023 0.000 0.821 12 E CB 0.017 29.731 29.700 0.024 0.000 0.777 12 E HN 0.314 nan 8.360 nan 0.000 0.460 13 T N -2.194 112.365 114.554 0.009 0.000 3.031 13 T HA 0.340 4.689 4.350 -0.002 0.000 0.254 13 T C 1.105 175.795 174.700 -0.017 0.000 1.060 13 T CA 0.757 62.860 62.100 0.005 0.000 1.135 13 T CB 0.474 69.347 68.868 0.008 0.000 0.896 13 T HN 0.296 nan 8.240 nan 0.000 0.472 17 L N 2.187 123.393 121.223 -0.030 0.000 2.367 17 L HA 0.190 4.529 4.340 -0.002 0.000 0.275 17 L C 1.622 178.497 176.870 0.008 0.000 1.129 17 L CA 0.037 54.866 54.840 -0.017 0.000 0.839 17 L CB 0.985 43.035 42.059 -0.015 0.000 1.133 17 L HN 0.980 nan 8.230 nan 0.000 0.453 18 A N 5.048 127.856 122.820 -0.019 0.000 1.903 18 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 18 A C 1.054 178.662 177.584 0.040 0.000 1.191 18 A CA 1.238 53.263 52.037 -0.021 0.000 0.638 18 A CB -0.468 18.447 19.000 -0.142 0.000 0.823 18 A HN 0.605 nan 8.150 nan 0.000 0.451 19 I N -0.261 120.322 120.570 0.021 0.000 2.342 19 I HA 0.313 4.482 4.170 -0.002 0.000 0.291 19 I C -1.679 174.453 176.117 0.025 0.000 1.010 19 I CA -0.972 60.350 61.300 0.037 0.000 1.308 19 I CB 1.683 39.707 38.000 0.040 0.000 1.400 19 I HN 0.157 nan 8.210 nan 0.000 0.488 20 P HA -0.216 nan 4.420 nan 0.000 0.535 20 P C 1.171 178.480 177.300 0.016 0.000 0.512 20 P CA 0.993 64.111 63.100 0.030 0.000 2.509 20 P CB -0.845 30.862 31.700 0.012 0.000 1.141 21 S N -2.077 113.587 115.700 -0.059 0.000 2.380 21 S HA -0.207 4.262 4.470 -0.002 0.000 0.229 21 S C 1.485 175.814 174.600 -0.451 0.000 1.043 21 S CA 2.299 60.348 58.200 -0.252 0.000 1.038 21 S CB -0.637 62.317 63.200 -0.410 0.000 0.872 21 S HN 0.358 nan 8.310 nan 0.000 0.456 22 Y N -0.059 120.219 120.300 -0.037 0.000 2.425 22 Y HA 0.188 4.737 4.550 -0.002 0.000 0.261 22 Y C 2.416 178.328 175.900 0.020 0.000 1.084 22 Y CA 0.128 58.181 58.100 -0.077 0.000 1.248 22 Y CB -0.185 38.072 38.460 -0.339 0.000 1.270 22 Y HN 0.255 nan 8.280 nan 0.000 0.524 23 S N -0.073 115.721 115.700 0.156 0.000 2.440 23 S HA -0.149 4.319 4.470 -0.002 0.000 0.238 23 S C 1.214 175.921 174.600 0.179 0.000 1.010 23 S CA 1.339 59.626 58.200 0.145 0.000 0.972 23 S CB -0.507 62.765 63.200 0.120 0.000 0.774 23 S HN 0.334 nan 8.310 nan 0.000 0.501 24 S N -1.268 114.544 115.700 0.187 0.000 3.041 24 S HA 0.315 4.784 4.470 -0.002 0.000 0.250 24 S C -0.619 174.106 174.600 0.208 0.000 0.898 24 S CA -0.843 57.472 58.200 0.192 0.000 1.100 24 S CB -0.737 62.554 63.200 0.151 0.000 1.149 24 S HN 0.400 nan 8.310 nan 0.000 0.540 25 Y N 3.191 123.546 120.300 0.093 0.000 2.335 25 Y HA 0.498 5.047 4.550 -0.002 0.000 0.331 25 Y C 1.247 177.171 175.900 0.040 0.000 1.094 25 Y CA 1.457 59.584 58.100 0.045 0.000 1.253 25 Y CB 0.206 38.649 38.460 -0.028 0.000 1.203 25 Y HN 0.700 nan 8.280 nan 0.000 0.508 26 G N 3.279 111.942 108.800 -0.228 0.000 2.582 26 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.288 26 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.288 26 G C 0.805 175.697 174.900 -0.013 0.000 1.247 26 G CA 0.192 45.099 45.100 -0.321 0.000 0.972 26 G HN 0.848 nan 8.290 nan 0.000 0.557 27 c N -1.336 117.224 118.600 -0.067 0.000 2.865 27 c HA 0.470 5.039 4.570 -0.002 0.000 0.280 27 c C 1.814 175.724 174.090 -0.301 0.000 1.255 27 c CA 1.146 57.396 56.329 -0.132 0.000 1.705 27 c CB -0.887 41.452 42.510 -0.284 0.000 2.080 27 c HN 0.493 nan 8.230 nan 0.000 0.591 28 Y N -1.439 118.964 120.300 0.172 0.000 2.471 28 Y HA 0.271 4.820 4.550 -0.002 0.000 0.249 28 Y C 1.306 177.337 175.900 0.218 0.000 1.116 28 Y CA -0.472 57.754 58.100 0.209 0.000 1.240 28 Y CB -0.118 38.492 38.460 0.249 0.000 1.251 28 Y HN 0.108 nan 8.280 nan 0.000 0.527 29 c N 1.653 120.470 118.600 0.362 0.000 2.593 29 c HA 0.621 5.190 4.570 -0.002 0.000 0.409 29 c C 1.335 175.582 174.090 0.262 0.000 1.304 29 c CA 0.615 57.144 56.329 0.333 0.000 2.007 29 c CB -0.286 42.456 42.510 0.386 0.000 2.614 29 c HN 0.885 nan 8.230 nan 0.000 0.585 30 G N 2.013 110.938 108.800 0.208 0.000 2.475 30 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.223 30 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.223 30 G C -1.084 173.893 174.900 0.129 0.000 1.201 30 G CA -0.030 45.165 45.100 0.159 0.000 0.962 30 G HN 0.893 nan 8.290 nan 0.000 0.586 31 W N -0.482 120.914 121.300 0.160 0.000 1.773 31 W HA 0.505 5.164 4.660 -0.002 0.000 0.305 31 W C 0.216 176.812 176.519 0.129 0.000 1.052 31 W CA 0.082 57.517 57.345 0.150 0.000 0.776 31 W CB 0.354 29.887 29.460 0.122 0.000 0.585 31 W HN 1.637 nan 8.180 nan 0.000 0.249 32 G N -0.233 108.799 108.800 0.386 0.000 2.673 32 G HA2 0.619 4.578 3.960 -0.002 0.000 0.292 32 G HA3 0.619 4.578 3.960 -0.002 0.000 0.292 32 G C -0.121 174.922 174.900 0.239 0.000 1.450 32 G CA 0.034 45.280 45.100 0.244 0.000 0.837 32 G HN 0.660 nan 8.290 nan 0.000 0.505 33 G N -0.353 108.519 108.800 0.121 0.000 4.731 33 G HA2 0.308 4.267 3.960 -0.002 0.000 0.224 33 G HA3 0.308 4.267 3.960 -0.002 0.000 0.224 33 G C 0.066 175.081 174.900 0.191 0.000 0.955 33 G CA -0.221 45.032 45.100 0.255 0.000 0.809 33 G HN 0.513 nan 8.290 nan 0.000 0.307 34 K N 0.060 120.387 120.400 -0.121 0.000 2.346 34 K HA 0.797 5.116 4.320 -0.002 0.000 0.238 34 K C 0.402 176.882 176.600 -0.200 0.000 1.039 34 K CA -0.149 56.119 56.287 -0.032 0.000 0.861 34 K CB 2.504 35.005 32.500 0.001 0.000 1.278 34 K HN 0.834 nan 8.250 nan 0.000 0.460 35 G N 0.069 108.853 108.800 -0.026 0.000 2.710 35 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.668 35 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.668 35 G C -1.023 173.909 174.900 0.053 0.000 1.320 35 G CA -0.887 44.191 45.100 -0.038 0.000 0.860 35 G HN 0.416 nan 8.290 nan 0.000 0.538 36 T N 3.147 117.702 114.554 0.001 0.000 2.772 36 T HA 0.606 4.955 4.350 -0.002 0.000 0.288 36 T C -2.105 172.578 174.700 -0.028 0.000 0.994 36 T CA -0.463 61.618 62.100 -0.032 0.000 0.951 36 T CB 1.439 70.277 68.868 -0.050 0.000 0.933 36 T HN 0.576 nan 8.240 nan 0.000 0.447 37 P HA -0.079 nan 4.420 nan 0.000 0.261 37 P C 0.744 177.975 177.300 -0.116 0.000 1.140 37 P CA 0.106 63.223 63.100 0.028 0.000 0.757 37 P CB 0.587 32.251 31.700 -0.060 0.000 0.735 38 K N 2.162 122.412 120.400 -0.250 0.000 2.025 38 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 38 K C 0.789 177.191 176.600 -0.331 0.000 1.049 38 K CA 1.739 57.741 56.287 -0.475 0.000 0.933 38 K CB -0.480 31.319 32.500 -1.169 0.000 0.714 38 K HN 0.699 nan 8.250 nan 0.000 0.438 39 D N -3.314 116.955 120.400 -0.220 0.000 2.759 39 D HA 0.389 5.028 4.640 -0.002 0.000 0.321 39 D C 0.661 176.972 176.300 0.020 0.000 1.267 39 D CA -0.060 53.903 54.000 -0.061 0.000 0.933 39 D CB 0.176 40.979 40.800 0.006 0.000 1.431 39 D HN -0.083 nan 8.370 nan 0.000 0.504 40 A N -0.130 122.721 122.820 0.052 0.000 1.869 40 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 40 A C 2.029 179.678 177.584 0.108 0.000 1.203 40 A CA 3.062 55.142 52.037 0.071 0.000 0.638 40 A CB -1.712 17.333 19.000 0.075 0.000 0.831 40 A HN 0.639 nan 8.150 nan 0.000 0.450 41 T N -0.436 114.188 114.554 0.118 0.000 2.665 41 T HA -0.191 4.157 4.350 -0.002 0.000 0.268 41 T C 1.741 176.565 174.700 0.207 0.000 1.035 41 T CA 1.838 64.031 62.100 0.154 0.000 1.151 41 T CB -0.508 68.285 68.868 -0.126 0.000 0.862 41 T HN 0.583 nan 8.240 nan 0.000 0.438 42 D N 0.524 121.032 120.400 0.180 0.000 2.149 42 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 42 D C 2.357 178.796 176.300 0.232 0.000 0.990 42 D CA 0.942 55.088 54.000 0.242 0.000 0.839 42 D CB -0.125 40.755 40.800 0.133 0.000 0.948 42 D HN 0.248 nan 8.370 nan 0.000 0.460 43 R N -0.662 119.927 120.500 0.148 0.000 2.120 43 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 43 R C 2.434 178.836 176.300 0.169 0.000 1.123 43 R CA 1.039 57.221 56.100 0.137 0.000 0.975 43 R CB -0.339 30.004 30.300 0.072 0.000 0.866 43 R HN 0.317 nan 8.270 nan 0.000 0.446 44 c N -0.781 117.897 118.600 0.129 0.000 2.457 44 c HA -0.078 4.491 4.570 -0.002 0.000 0.278 44 c C 2.805 176.910 174.090 0.026 0.000 1.309 44 c CA 0.035 56.376 56.329 0.019 0.000 1.735 44 c CB -0.731 41.727 42.510 -0.086 0.000 1.992 44 c HN 0.612 nan 8.230 nan 0.000 0.493 45 c N 0.172 118.884 118.600 0.187 0.000 2.440 45 c HA -0.096 4.473 4.570 -0.002 0.000 0.278 45 c C 2.415 176.590 174.090 0.142 0.000 1.295 45 c CA 0.832 57.291 56.329 0.216 0.000 1.738 45 c CB -1.585 41.146 42.510 0.369 0.000 1.987 45 c HN 0.678 nan 8.230 nan 0.000 0.492 46 F N 1.833 121.742 119.950 -0.069 0.000 2.046 46 F HA -0.156 4.370 4.527 -0.002 0.000 0.297 46 F C 2.246 177.902 175.800 -0.240 0.000 1.123 46 F CA 1.941 59.708 58.000 -0.390 0.000 1.199 46 F CB -0.832 37.857 39.000 -0.519 0.000 0.972 46 F HN 0.030 nan 8.300 nan 0.000 0.474 47 V N 0.707 120.439 119.914 -0.303 0.000 2.392 47 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 47 V C 2.632 178.533 176.094 -0.322 0.000 1.059 47 V CA 2.297 64.377 62.300 -0.367 0.000 1.051 47 V CB -1.132 30.610 31.823 -0.135 0.000 0.658 47 V HN 0.568 nan 8.190 nan 0.000 0.455 48 H N -0.042 118.833 119.070 -0.327 0.000 2.387 48 H HA -0.185 4.370 4.556 -0.002 0.000 0.299 48 H C 2.090 177.160 175.328 -0.429 0.000 1.090 48 H CA 2.148 57.963 56.048 -0.387 0.000 1.332 48 H CB -0.007 29.518 29.762 -0.396 0.000 1.386 48 H HN 0.512 nan 8.280 nan 0.000 0.516 49 D N -0.616 119.633 120.400 -0.253 0.000 2.144 49 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 49 D C 2.375 178.523 176.300 -0.254 0.000 0.978 49 D CA 1.397 55.271 54.000 -0.210 0.000 0.833 49 D CB 0.040 40.782 40.800 -0.097 0.000 0.961 49 D HN 0.354 nan 8.370 nan 0.000 0.470 50 c N -0.536 117.822 118.600 -0.403 0.000 2.435 50 c HA -0.063 4.506 4.570 -0.002 0.000 0.279 50 c C 2.909 176.859 174.090 -0.233 0.000 1.321 50 c CA -0.204 55.917 56.329 -0.347 0.000 1.752 50 c CB -1.034 41.183 42.510 -0.489 0.000 1.959 50 c HN 0.560 nan 8.230 nan 0.000 0.500 51 c N -0.311 118.127 118.600 -0.269 0.000 2.476 51 c HA -0.076 4.493 4.570 -0.002 0.000 0.278 51 c C 2.647 176.681 174.090 -0.093 0.000 1.274 51 c CA 0.896 57.097 56.329 -0.213 0.000 1.713 51 c CB -1.379 40.948 42.510 -0.305 0.000 2.039 51 c HN 0.637 nan 8.230 nan 0.000 0.484 52 Y N 1.300 121.383 120.300 -0.363 0.000 2.224 52 Y HA 0.025 4.574 4.550 -0.002 0.000 0.289 52 Y C 2.659 178.461 175.900 -0.163 0.000 1.146 52 Y CA 1.414 59.351 58.100 -0.271 0.000 1.182 52 Y CB -1.345 36.966 38.460 -0.249 0.000 0.983 52 Y HN 0.419 nan 8.280 nan 0.000 0.524 53 G N -0.669 108.142 108.800 0.019 0.000 2.498 53 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 53 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 53 G C 1.269 176.146 174.900 -0.038 0.000 1.119 53 G CA 0.549 45.642 45.100 -0.011 0.000 0.766 53 G HN 0.328 nan 8.290 nan 0.000 0.552 54 N N 0.093 118.757 118.700 -0.060 0.000 2.320 54 N HA 0.147 4.886 4.740 -0.002 0.000 0.237 54 N C -0.703 174.765 175.510 -0.071 0.000 1.129 54 N CA 0.038 53.050 53.050 -0.065 0.000 0.854 54 N CB 0.799 39.240 38.487 -0.077 0.000 1.083 54 N HN 0.055 nan 8.380 nan 0.000 0.504 55 L N 0.939 122.117 121.223 -0.076 0.000 2.678 55 L HA 0.423 4.762 4.340 -0.002 0.000 0.250 55 L C -2.314 174.510 176.870 -0.076 0.000 1.455 55 L CA -1.713 53.071 54.840 -0.093 0.000 0.823 55 L CB 0.844 42.815 42.059 -0.147 0.000 1.107 55 L HN -0.147 nan 8.230 nan 0.000 0.514 68 P HA -0.122 nan 4.420 nan 0.000 0.215 68 P C 1.210 178.329 177.300 -0.302 0.000 1.153 68 P CA 1.510 64.296 63.100 -0.523 0.000 0.853 68 P CB 0.549 31.514 31.700 -1.224 0.000 0.788 69 Q N -0.912 118.812 119.800 -0.127 0.000 2.369 69 Q HA -0.055 4.284 4.340 -0.002 0.000 0.206 69 Q C 1.869 177.898 176.000 0.048 0.000 0.963 69 Q CA 1.598 57.428 55.803 0.046 0.000 0.894 69 Q CB -0.151 28.637 28.738 0.082 0.000 0.965 69 Q HN 0.362 nan 8.270 nan 0.000 0.475 70 S N -1.389 114.320 115.700 0.015 0.000 2.613 70 S HA 0.028 4.496 4.470 -0.002 0.000 0.235 70 S C 0.495 175.102 174.600 0.011 0.000 1.073 70 S CA -0.402 57.813 58.200 0.024 0.000 0.899 70 S CB 0.221 63.440 63.200 0.032 0.000 0.818 70 S HN 0.095 nan 8.310 nan 0.000 0.484 71 D N 3.024 123.426 120.400 0.004 0.000 2.417 71 D HA 0.164 4.803 4.640 -0.002 0.000 0.250 71 D C -0.287 176.024 176.300 0.019 0.000 1.166 71 D CA 0.070 54.080 54.000 0.016 0.000 0.881 71 D CB 0.602 41.414 40.800 0.021 0.000 1.164 71 D HN 0.094 nan 8.370 nan 0.000 0.467 72 R N 3.297 123.793 120.500 -0.006 0.000 2.308 72 R HA 0.254 4.593 4.340 -0.002 0.000 0.305 72 R C -0.311 175.994 176.300 0.009 0.000 1.053 72 R CA -0.421 55.636 56.100 -0.072 0.000 0.957 72 R CB 0.259 30.522 30.300 -0.063 0.000 1.022 72 R HN 0.471 nan 8.270 nan 0.000 0.461 73 Y N -1.404 118.928 120.300 0.054 0.000 2.602 73 Y HA 0.674 5.223 4.550 -0.002 0.000 0.342 73 Y C -0.538 175.416 175.900 0.090 0.000 1.029 73 Y CA -1.588 56.546 58.100 0.058 0.000 1.080 73 Y CB 1.355 39.849 38.460 0.055 0.000 1.284 73 Y HN 0.293 nan 8.280 nan 0.000 0.485 74 K N 1.557 122.168 120.400 0.351 0.000 2.221 74 K HA 0.524 4.843 4.320 -0.002 0.000 0.258 74 K C -1.836 174.966 176.600 0.338 0.000 0.944 74 K CA -0.796 55.623 56.287 0.220 0.000 0.823 74 K CB 1.498 34.050 32.500 0.086 0.000 1.113 74 K HN 0.765 nan 8.250 nan 0.000 0.431 75 Y N 0.377 120.790 120.300 0.188 0.000 2.562 75 Y HA 0.551 5.100 4.550 -0.002 0.000 0.345 75 Y C -1.454 174.500 175.900 0.090 0.000 1.045 75 Y CA -1.261 56.927 58.100 0.147 0.000 1.028 75 Y CB 1.169 39.755 38.460 0.210 0.000 1.297 75 Y HN 0.486 nan 8.280 nan 0.000 0.463 76 K N 1.749 122.242 120.400 0.156 0.000 2.444 76 K HA 0.722 5.041 4.320 -0.002 0.000 0.252 76 K C -1.473 175.233 176.600 0.178 0.000 0.993 76 K CA -1.268 55.046 56.287 0.044 0.000 0.847 76 K CB 2.544 35.052 32.500 0.014 0.000 1.340 76 K HN 0.841 nan 8.250 nan 0.000 0.446 77 R N 1.230 121.797 120.500 0.112 0.000 2.295 77 R HA 0.413 4.752 4.340 -0.002 0.000 0.324 77 R C -1.093 175.247 176.300 0.066 0.000 0.968 77 R CA -0.878 55.294 56.100 0.119 0.000 0.837 77 R CB 1.864 32.235 30.300 0.119 0.000 1.133 77 R HN 0.321 nan 8.270 nan 0.000 0.450 78 V N 3.510 123.459 119.914 0.060 0.000 2.448 78 V HA 0.138 4.257 4.120 -0.002 0.000 0.295 78 V C 0.287 176.400 176.094 0.032 0.000 1.025 78 V CA -0.836 61.486 62.300 0.037 0.000 0.859 78 V CB 1.446 33.289 31.823 0.033 0.000 0.988 78 V HN 0.919 nan 8.190 nan 0.000 0.431 79 N N 3.985 122.701 118.700 0.025 0.000 2.705 79 N HA -0.208 4.531 4.740 -0.002 0.000 0.255 79 N C 1.060 176.584 175.510 0.025 0.000 1.008 79 N CA 1.617 54.680 53.050 0.021 0.000 0.742 79 N CB -0.864 37.633 38.487 0.016 0.000 0.906 79 N HN 1.539 nan 8.380 nan 0.000 0.541 80 G N -2.190 106.628 108.800 0.031 0.000 2.189 80 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.267 80 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.267 80 G C 0.240 175.164 174.900 0.040 0.000 0.975 80 G CA 0.664 45.785 45.100 0.035 0.000 0.644 80 G HN 1.293 nan 8.290 nan 0.000 0.537 81 A N -0.214 122.631 122.820 0.042 0.000 2.324 81 A HA 0.803 5.122 4.320 -0.002 0.000 0.330 81 A C 0.324 177.946 177.584 0.062 0.000 1.165 81 A CA -0.691 51.369 52.037 0.039 0.000 0.813 81 A CB 0.843 19.857 19.000 0.025 0.000 1.197 81 A HN 0.658 nan 8.150 nan 0.000 0.484 82 I N 2.014 122.615 120.570 0.052 0.000 2.556 82 I HA 0.236 4.405 4.170 -0.002 0.000 0.284 82 I C -0.628 175.528 176.117 0.065 0.000 1.114 82 I CA 0.098 61.443 61.300 0.075 0.000 1.418 82 I CB 0.939 38.917 38.000 -0.035 0.000 1.394 82 I HN 0.252 nan 8.210 nan 0.000 0.552 83 V N 6.213 126.207 119.914 0.133 0.000 2.525 83 V HA 0.208 4.327 4.120 -0.002 0.000 0.299 83 V C -0.308 175.864 176.094 0.130 0.000 1.034 83 V CA -0.706 61.648 62.300 0.090 0.000 0.863 83 V CB 1.647 33.514 31.823 0.074 0.000 0.999 83 V HN 0.803 nan 8.190 nan 0.000 0.423 84 c N 4.872 123.505 118.600 0.056 0.000 2.464 84 c HA 0.300 4.869 4.570 -0.002 0.000 0.370 84 c C 0.966 175.087 174.090 0.052 0.000 1.267 84 c CA -0.729 55.630 56.329 0.050 0.000 1.781 84 c CB -0.980 41.483 42.510 -0.078 0.000 2.431 84 c HN 0.785 nan 8.230 nan 0.000 0.556 85 E N 2.524 122.782 120.200 0.096 0.000 2.392 85 E HA 0.145 4.494 4.350 -0.002 0.000 0.259 85 E C -0.033 176.591 176.600 0.040 0.000 1.108 85 E CA -0.239 56.200 56.400 0.065 0.000 0.916 85 E CB 0.701 30.447 29.700 0.077 0.000 0.989 85 E HN 0.471 nan 8.360 nan 0.000 0.432 89 T N -1.247 113.313 114.554 0.009 0.000 2.754 89 T HA 0.452 4.801 4.350 -0.002 0.000 0.286 89 T C 1.658 176.346 174.700 -0.019 0.000 0.997 89 T CA 1.025 63.123 62.100 -0.004 0.000 0.982 89 T CB 1.331 70.198 68.868 -0.002 0.000 1.027 89 T HN 1.002 nan 8.240 nan 0.000 0.529 90 S N -0.787 114.898 115.700 -0.026 0.000 2.359 90 S HA -0.160 4.308 4.470 -0.002 0.000 0.224 90 S C 2.154 176.722 174.600 -0.053 0.000 1.035 90 S CA 1.491 59.667 58.200 -0.039 0.000 1.018 90 S CB -1.072 62.106 63.200 -0.036 0.000 0.876 90 S HN 0.778 nan 8.310 nan 0.000 0.448 91 c N 1.520 120.091 118.600 -0.048 0.000 2.442 91 c HA -0.043 4.526 4.570 -0.002 0.000 0.279 91 c C 2.574 176.623 174.090 -0.067 0.000 1.237 91 c CA 1.031 57.322 56.329 -0.063 0.000 1.722 91 c CB -1.542 40.938 42.510 -0.050 0.000 2.056 91 c HN 0.691 nan 8.230 nan 0.000 0.469 92 E N 0.752 120.938 120.200 -0.022 0.000 2.171 92 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 92 E C 1.761 178.297 176.600 -0.106 0.000 0.997 92 E CA 1.102 57.512 56.400 0.017 0.000 0.810 92 E CB -0.280 29.474 29.700 0.090 0.000 0.738 92 E HN 0.636 nan 8.360 nan 0.000 0.467 93 N N 0.610 119.249 118.700 -0.101 0.000 2.173 93 N HA -0.051 4.688 4.740 -0.002 0.000 0.184 93 N C 1.773 177.173 175.510 -0.183 0.000 1.025 93 N CA 0.752 53.719 53.050 -0.139 0.000 0.852 93 N CB -0.098 38.339 38.487 -0.083 0.000 0.998 93 N HN 0.126 nan 8.380 nan 0.000 0.427 94 R N 0.623 121.031 120.500 -0.153 0.000 2.092 94 R HA 0.101 4.439 4.340 -0.002 0.000 0.231 94 R C 2.269 178.447 176.300 -0.203 0.000 1.119 94 R CA 0.666 56.671 56.100 -0.158 0.000 0.970 94 R CB -0.167 30.056 30.300 -0.128 0.000 0.864 94 R HN 0.229 nan 8.270 nan 0.000 0.440 95 I N -0.131 120.300 120.570 -0.232 0.000 2.202 95 I HA -0.360 3.809 4.170 -0.002 0.000 0.242 95 I C 2.742 178.649 176.117 -0.351 0.000 1.091 95 I CA 0.940 62.086 61.300 -0.256 0.000 1.368 95 I CB -0.478 37.408 38.000 -0.191 0.000 1.058 95 I HN 0.309 nan 8.210 nan 0.000 0.410 96 c N 1.503 119.697 118.600 -0.678 0.000 2.398 96 c HA -0.181 4.388 4.570 -0.002 0.000 0.276 96 c C 2.845 176.664 174.090 -0.452 0.000 1.222 96 c CA 1.339 57.066 56.329 -1.002 0.000 1.746 96 c CB -0.994 40.853 42.510 -1.105 0.000 2.039 96 c HN 0.455 nan 8.230 nan 0.000 0.470 97 E N -0.266 119.746 120.200 -0.313 0.000 2.153 97 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 97 E C 2.288 178.772 176.600 -0.192 0.000 0.988 97 E CA 1.466 57.740 56.400 -0.211 0.000 0.811 97 E CB -0.751 28.849 29.700 -0.165 0.000 0.746 97 E HN 0.769 nan 8.360 nan 0.000 0.466 98 c N 1.351 119.830 118.600 -0.203 0.000 2.432 98 c HA -0.130 4.439 4.570 -0.002 0.000 0.277 98 c C 2.288 176.255 174.090 -0.205 0.000 1.249 98 c CA 0.767 56.963 56.329 -0.222 0.000 1.725 98 c CB -0.769 41.612 42.510 -0.215 0.000 2.028 98 c HN 0.394 nan 8.230 nan 0.000 0.477 99 D N 0.490 120.775 120.400 -0.191 0.000 2.117 99 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 99 D C 2.164 178.434 176.300 -0.049 0.000 0.987 99 D CA 1.086 54.968 54.000 -0.198 0.000 0.829 99 D CB -0.476 40.276 40.800 -0.081 0.000 0.961 99 D HN 0.553 nan 8.370 nan 0.000 0.460 100 K N 0.687 121.017 120.400 -0.118 0.000 2.057 100 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 100 K C 1.980 178.518 176.600 -0.103 0.000 1.049 100 K CA 1.306 57.523 56.287 -0.116 0.000 0.931 100 K CB -0.057 32.354 32.500 -0.148 0.000 0.714 100 K HN 0.039 nan 8.250 nan 0.000 0.440 101 A N 1.108 123.856 122.820 -0.120 0.000 1.902 101 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 101 A C 2.339 179.820 177.584 -0.172 0.000 1.181 101 A CA 1.813 53.774 52.037 -0.128 0.000 0.623 101 A CB -0.757 18.165 19.000 -0.131 0.000 0.818 101 A HN 0.511 nan 8.150 nan 0.000 0.443 102 A N -0.129 122.577 122.820 -0.189 0.000 1.873 102 A HA 0.205 4.524 4.320 -0.002 0.000 0.215 102 A C 2.532 179.715 177.584 -0.669 0.000 1.186 102 A CA 2.039 53.825 52.037 -0.419 0.000 0.616 102 A CB -1.110 17.703 19.000 -0.311 0.000 0.823 102 A HN 1.026 nan 8.150 nan 0.000 0.442 103 A N 0.189 122.849 122.820 -0.266 0.000 1.865 103 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 103 A C 2.133 179.669 177.584 -0.079 0.000 1.191 103 A CA 1.702 53.670 52.037 -0.114 0.000 0.623 103 A CB -0.766 18.244 19.000 0.017 0.000 0.826 103 A HN 0.497 nan 8.150 nan 0.000 0.444 104 I N -0.247 120.273 120.570 -0.083 0.000 2.208 104 I HA -0.343 3.825 4.170 -0.002 0.000 0.245 104 I C 2.822 178.917 176.117 -0.038 0.000 1.097 104 I CA 1.471 62.745 61.300 -0.043 0.000 1.363 104 I CB -0.536 37.435 38.000 -0.049 0.000 1.051 104 I HN 0.684 nan 8.210 nan 0.000 0.413 105 c N 1.274 119.809 118.600 -0.109 0.000 2.413 105 c HA -0.223 4.346 4.570 -0.002 0.000 0.276 105 c C 2.779 176.895 174.090 0.043 0.000 1.236 105 c CA 0.444 56.730 56.329 -0.072 0.000 1.735 105 c CB -1.238 41.183 42.510 -0.148 0.000 2.031 105 c HN 0.418 nan 8.230 nan 0.000 0.474 106 F N 2.594 122.521 119.950 -0.039 0.000 2.087 106 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 106 F C 2.724 178.530 175.800 0.009 0.000 1.100 106 F CA 2.410 60.388 58.000 -0.037 0.000 1.226 106 F CB -1.196 37.680 39.000 -0.207 0.000 0.983 106 F HN 0.444 nan 8.300 nan 0.000 0.479 107 R N 0.662 121.275 120.500 0.188 0.000 2.092 107 R HA -0.157 4.181 4.340 -0.002 0.000 0.231 107 R C 1.778 178.132 176.300 0.091 0.000 1.119 107 R CA 1.628 57.795 56.100 0.111 0.000 0.970 107 R CB -1.017 29.322 30.300 0.065 0.000 0.864 107 R HN 0.329 nan 8.270 nan 0.000 0.440 108 Q N 0.294 120.141 119.800 0.077 0.000 2.297 108 Q HA -0.043 4.296 4.340 -0.002 0.000 0.208 108 Q C 0.596 176.643 176.000 0.077 0.000 0.981 108 Q CA 1.125 56.964 55.803 0.060 0.000 0.876 108 Q CB -0.012 28.750 28.738 0.040 0.000 0.921 108 Q HN 0.483 nan 8.270 nan 0.000 0.446 109 N N -0.227 118.540 118.700 0.112 0.000 2.234 109 N HA 0.145 4.884 4.740 -0.002 0.000 0.227 109 N C 0.983 176.580 175.510 0.146 0.000 1.151 109 N CA 0.031 53.153 53.050 0.121 0.000 0.865 109 N CB 0.614 39.180 38.487 0.132 0.000 1.066 109 N HN 0.206 nan 8.380 nan 0.000 0.515 110 L N 1.376 122.679 121.223 0.134 0.000 2.081 110 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 110 L C 2.047 178.999 176.870 0.138 0.000 1.080 110 L CA 1.145 56.064 54.840 0.130 0.000 0.754 110 L CB -0.268 41.833 42.059 0.069 0.000 0.893 110 L HN 0.291 nan 8.230 nan 0.000 0.433 111 N N -0.823 117.939 118.700 0.104 0.000 2.609 111 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 111 N C 1.107 176.681 175.510 0.106 0.000 1.157 111 N CA 1.540 54.645 53.050 0.092 0.000 0.918 111 N CB -0.362 38.164 38.487 0.065 0.000 0.978 111 N HN 0.427 nan 8.380 nan 0.000 0.448 112 T N -5.281 109.353 114.554 0.133 0.000 3.043 112 T HA 0.078 4.427 4.350 -0.002 0.000 0.272 112 T C 0.168 174.968 174.700 0.166 0.000 0.990 112 T CA -0.689 61.489 62.100 0.129 0.000 0.897 112 T CB -0.730 68.206 68.868 0.112 0.000 1.111 112 T HN 0.138 nan 8.240 nan 0.000 0.529 113 Y N 3.118 123.468 120.300 0.083 0.000 2.729 113 Y HA 0.372 4.921 4.550 -0.002 0.000 0.331 113 Y C 0.269 176.260 175.900 0.152 0.000 1.208 113 Y CA -0.028 58.130 58.100 0.096 0.000 1.521 113 Y CB 0.273 38.725 38.460 -0.013 0.000 1.233 113 Y HN 0.208 nan 8.280 nan 0.000 0.539 114 S N 6.374 121.977 115.700 -0.162 0.000 2.498 114 S HA 0.307 4.776 4.470 -0.002 0.000 0.317 114 S C 0.655 175.120 174.600 -0.226 0.000 1.090 114 S CA -1.010 57.127 58.200 -0.105 0.000 1.089 114 S CB 0.658 63.797 63.200 -0.101 0.000 0.997 114 S HN 0.747 nan 8.310 nan 0.000 0.470 115 K N 3.705 124.070 120.400 -0.058 0.000 2.211 115 K HA -0.132 4.186 4.320 -0.002 0.000 0.204 115 K C 1.764 178.267 176.600 -0.162 0.000 1.047 115 K CA 1.033 57.307 56.287 -0.020 0.000 0.935 115 K CB -0.297 32.225 32.500 0.036 0.000 0.728 115 K HN 0.722 nan 8.250 nan 0.000 0.452 116 K N 0.152 120.393 120.400 -0.265 0.000 2.293 116 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 116 K C 0.840 177.136 176.600 -0.506 0.000 1.045 116 K CA 1.408 57.453 56.287 -0.403 0.000 0.933 116 K CB -0.029 32.133 32.500 -0.563 0.000 0.736 116 K HN 0.115 nan 8.250 nan 0.000 0.463 117 Y N -0.326 119.720 120.300 -0.424 0.000 2.467 117 Y HA 0.286 4.835 4.550 -0.002 0.000 0.250 117 Y C 0.393 175.914 175.900 -0.631 0.000 1.155 117 Y CA -0.348 57.350 58.100 -0.670 0.000 1.249 117 Y CB 0.210 37.919 38.460 -1.252 0.000 1.146 117 Y HN -0.076 nan 8.280 nan 0.000 0.524 118 M N 0.442 119.887 119.600 -0.259 0.000 2.243 118 M HA 0.101 4.580 4.480 -0.002 0.000 0.341 118 M C 0.592 176.903 176.300 0.019 0.000 1.130 118 M CA 0.322 55.590 55.300 -0.053 0.000 1.162 118 M CB 0.454 33.087 32.600 0.055 0.000 1.497 118 M HN 0.145 nan 8.290 nan 0.000 0.456 119 L N 1.116 122.380 121.223 0.068 0.000 3.717 119 L HA -0.273 4.066 4.340 -0.002 0.000 0.414 119 L C -0.640 176.281 176.870 0.085 0.000 1.228 119 L CA 0.009 54.892 54.840 0.071 0.000 0.918 119 L CB -2.023 40.061 42.059 0.041 0.000 1.865 119 L HN 0.642 nan 8.230 nan 0.000 0.922 120 Y N 2.310 122.597 120.300 -0.022 0.000 2.442 120 Y HA 0.276 4.825 4.550 -0.002 0.000 0.330 120 Y C -1.509 174.402 175.900 0.019 0.000 1.129 120 Y CA -2.035 56.059 58.100 -0.009 0.000 1.365 120 Y CB 0.738 39.181 38.460 -0.030 0.000 1.233 120 Y HN -0.077 nan 8.280 nan 0.000 0.529 121 P HA -0.050 nan 4.420 nan 0.000 0.258 121 P C -0.216 176.916 177.300 -0.279 0.000 1.214 121 P CA 0.416 63.311 63.100 -0.341 0.000 0.872 121 P CB 0.208 31.714 31.700 -0.324 0.000 0.890 125 L N 1.848 122.871 121.223 -0.334 0.000 2.450 125 L HA -0.070 4.269 4.340 -0.002 0.000 0.224 125 L C 0.106 176.856 176.870 -0.201 0.000 1.149 125 L CA 0.366 54.993 54.840 -0.354 0.000 0.816 125 L CB -0.833 41.089 42.059 -0.228 0.000 0.932 125 L HN 0.248 nan 8.230 nan 0.000 0.449 126 c N 1.834 120.354 118.600 -0.132 0.000 2.256 126 c HA 0.350 4.919 4.570 -0.002 0.000 0.333 126 c C 0.471 174.492 174.090 -0.114 0.000 1.183 126 c CA -1.163 55.118 56.329 -0.081 0.000 1.692 126 c CB -0.718 41.751 42.510 -0.067 0.000 2.274 126 c HN 0.190 nan 8.230 nan 0.000 0.509 127 K N 2.406 122.744 120.400 -0.103 0.000 2.270 127 K HA 0.736 5.055 4.320 -0.002 0.000 0.255 127 K C 0.121 176.702 176.600 -0.031 0.000 0.936 127 K CA -0.048 56.191 56.287 -0.079 0.000 0.809 127 K CB 2.111 34.546 32.500 -0.108 0.000 1.131 127 K HN 1.048 nan 8.250 nan 0.000 0.427 128 G N 1.808 110.605 108.800 -0.004 0.000 2.692 128 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.686 128 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.686 128 G C -1.083 173.853 174.900 0.060 0.000 1.243 128 G CA -0.714 44.399 45.100 0.022 0.000 0.782 128 G HN 0.728 nan 8.290 nan 0.000 0.625 129 E N 1.353 121.599 120.200 0.076 0.000 2.092 129 E HA 0.587 4.936 4.350 -0.002 0.000 0.271 129 E C 0.358 177.026 176.600 0.113 0.000 0.919 129 E CA -1.109 55.365 56.400 0.123 0.000 0.760 129 E CB 0.974 30.743 29.700 0.115 0.000 1.106 129 E HN 0.559 nan 8.360 nan 0.000 0.408 130 L N 4.066 125.375 121.223 0.142 0.000 2.439 130 L HA 0.237 4.576 4.340 -0.002 0.000 0.269 130 L C 0.582 177.539 176.870 0.146 0.000 1.179 130 L CA -0.004 54.893 54.840 0.095 0.000 0.828 130 L CB 0.714 42.772 42.059 -0.001 0.000 1.106 130 L HN 0.737 nan 8.230 nan 0.000 0.467 133 c N 0.000 118.714 118.600 0.189 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.424 56.329 0.159 0.000 1.963 133 c CB 0.000 42.392 42.510 -0.198 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568