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 3g8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS 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 0.000 174.702 174.600 0.170 0.000 1.055 1 S CA 0.000 58.227 58.200 0.046 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 2 L N 1.693 123.043 121.223 0.210 0.000 2.064 2 L HA -0.053 4.287 4.340 -0.000 0.000 0.216 2 L C 2.136 179.157 176.870 0.251 0.000 1.077 2 L CA 2.004 57.025 54.840 0.301 0.000 0.766 2 L CB -1.004 41.205 42.059 0.250 0.000 0.890 2 L HN 0.844 nan 8.230 nan 0.000 0.435 3 L N -1.150 120.164 121.223 0.151 0.000 2.046 3 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 3 L C 2.503 179.442 176.870 0.115 0.000 1.077 3 L CA 1.538 56.444 54.840 0.109 0.000 0.747 3 L CB -0.451 41.647 42.059 0.065 0.000 0.896 3 L HN 0.378 nan 8.230 nan 0.000 0.432 4 E N -0.596 119.664 120.200 0.101 0.000 2.072 4 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 4 E C 2.003 178.763 176.600 0.267 0.000 0.985 4 E CA 1.074 57.538 56.400 0.107 0.000 0.801 4 E CB -0.140 29.485 29.700 -0.125 0.000 0.750 4 E HN 0.296 nan 8.360 nan 0.000 0.452 5 F N 1.505 121.543 119.950 0.147 0.000 2.126 5 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 5 F C 2.137 178.003 175.800 0.109 0.000 1.096 5 F CA 1.733 59.834 58.000 0.169 0.000 1.255 5 F CB -0.890 38.238 39.000 0.214 0.000 0.997 5 F HN -0.044 nan 8.300 nan 0.000 0.479 6 G N -0.042 108.793 108.800 0.058 0.000 2.440 6 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.218 6 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.218 6 G C 1.803 176.688 174.900 -0.025 0.000 1.154 6 G CA 0.935 45.993 45.100 -0.069 0.000 0.767 6 G HN 0.436 nan 8.290 nan 0.000 0.552 7 K N -0.301 120.134 120.400 0.059 0.000 2.057 7 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 7 K C 2.428 179.089 176.600 0.102 0.000 1.050 7 K CA 1.184 57.519 56.287 0.080 0.000 0.935 7 K CB -0.257 32.309 32.500 0.109 0.000 0.715 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 M N 0.823 120.510 119.600 0.144 0.000 2.117 8 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 8 M C 1.875 178.188 176.300 0.021 0.000 1.065 8 M CA 1.573 56.950 55.300 0.129 0.000 1.114 8 M CB -0.092 32.580 32.600 0.120 0.000 1.361 8 M HN 0.204 nan 8.290 nan 0.000 0.408 9 I N 0.166 120.680 120.570 -0.093 0.000 2.179 9 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 9 I C 2.331 178.402 176.117 -0.078 0.000 1.088 9 I CA 0.948 62.147 61.300 -0.168 0.000 1.357 9 I CB -0.540 37.220 38.000 -0.400 0.000 1.051 9 I HN 0.365 nan 8.210 nan 0.000 0.409 10 L N 0.929 122.126 121.223 -0.043 0.000 2.017 10 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 10 L C 2.352 179.228 176.870 0.009 0.000 1.073 10 L CA 1.919 56.753 54.840 -0.009 0.000 0.745 10 L CB -0.680 41.380 42.059 0.001 0.000 0.894 10 L HN 0.194 nan 8.230 nan 0.000 0.432 11 E N -0.795 119.424 120.200 0.033 0.000 2.085 11 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 11 E C 2.065 178.688 176.600 0.039 0.000 0.994 11 E CA 1.470 57.900 56.400 0.050 0.000 0.801 11 E CB -0.012 29.746 29.700 0.096 0.000 0.743 11 E HN 0.538 nan 8.360 nan 0.000 0.453 12 E N -0.345 119.873 120.200 0.031 0.000 2.046 12 E HA -0.115 4.234 4.350 -0.000 0.000 0.190 12 E C 2.021 178.632 176.600 0.019 0.000 0.982 12 E CA 1.921 58.336 56.400 0.025 0.000 0.800 12 E CB 0.076 29.788 29.700 0.019 0.000 0.756 12 E HN 0.300 nan 8.360 nan 0.000 0.449 13 T N -3.539 111.021 114.554 0.009 0.000 2.990 13 T HA 0.447 4.797 4.350 -0.000 0.000 0.249 13 T C 0.979 175.671 174.700 -0.013 0.000 1.039 13 T CA 0.363 62.467 62.100 0.007 0.000 1.036 13 T CB 0.282 69.164 68.868 0.023 0.000 0.994 13 T HN 0.375 nan 8.240 nan 0.000 0.489 17 L N 2.513 123.717 121.223 -0.031 0.000 2.410 17 L HA 0.129 4.468 4.340 -0.000 0.000 0.273 17 L C 1.617 178.500 176.870 0.022 0.000 1.152 17 L CA 0.118 54.953 54.840 -0.007 0.000 0.855 17 L CB 0.976 43.028 42.059 -0.012 0.000 1.129 17 L HN 0.985 nan 8.230 nan 0.000 0.463 18 A N 5.438 128.275 122.820 0.029 0.000 1.892 18 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 18 A C 0.993 178.617 177.584 0.067 0.000 1.188 18 A CA 1.256 53.325 52.037 0.052 0.000 0.631 18 A CB -0.427 18.542 19.000 -0.052 0.000 0.822 18 A HN 0.618 nan 8.150 nan 0.000 0.447 19 I N 0.390 120.985 120.570 0.041 0.000 2.339 19 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 19 I C -1.750 174.377 176.117 0.018 0.000 0.994 19 I CA -1.662 59.663 61.300 0.041 0.000 1.191 19 I CB 2.075 40.102 38.000 0.046 0.000 1.343 19 I HN 0.130 nan 8.210 nan 0.000 0.458 20 P HA 0.174 nan 4.420 nan 0.000 0.274 20 P C 0.818 178.120 177.300 0.003 0.000 1.352 20 P CA 0.073 63.184 63.100 0.019 0.000 0.947 20 P CB 0.711 32.421 31.700 0.017 0.000 1.437 21 S N -0.525 115.132 115.700 -0.071 0.000 2.402 21 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 21 S C 0.873 175.217 174.600 -0.427 0.000 1.021 21 S CA 1.165 59.220 58.200 -0.240 0.000 0.974 21 S CB -0.576 62.328 63.200 -0.493 0.000 0.800 21 S HN 0.291 nan 8.310 nan 0.000 0.484 22 Y N 0.057 120.328 120.300 -0.049 0.000 2.471 22 Y HA 0.220 4.769 4.550 -0.002 0.000 0.249 22 Y C 2.209 178.135 175.900 0.044 0.000 1.116 22 Y CA -0.030 58.005 58.100 -0.108 0.000 1.240 22 Y CB -0.005 38.207 38.460 -0.413 0.000 1.251 22 Y HN 0.239 nan 8.280 nan 0.000 0.527 23 S N -0.701 115.106 115.700 0.178 0.000 2.489 23 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 23 S C 1.194 175.906 174.600 0.187 0.000 0.995 23 S CA 0.796 59.106 58.200 0.183 0.000 0.934 23 S CB -0.305 62.973 63.200 0.129 0.000 0.771 23 S HN 0.271 nan 8.310 nan 0.000 0.522 24 S N -0.937 114.872 115.700 0.182 0.000 3.041 24 S HA 0.310 4.780 4.470 -0.000 0.000 0.250 24 S C -0.658 174.060 174.600 0.196 0.000 0.898 24 S CA -0.794 57.501 58.200 0.159 0.000 1.100 24 S CB -0.770 62.475 63.200 0.075 0.000 1.149 24 S HN 0.407 nan 8.310 nan 0.000 0.540 25 Y N 2.961 123.318 120.300 0.094 0.000 2.336 25 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 25 Y C 1.133 177.061 175.900 0.047 0.000 1.046 25 Y CA 1.272 59.401 58.100 0.048 0.000 1.198 25 Y CB 0.422 38.874 38.460 -0.013 0.000 1.182 25 Y HN 0.709 nan 8.280 nan 0.000 0.502 26 G N 3.302 111.956 108.800 -0.242 0.000 2.574 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.282 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.282 26 G C 0.786 175.683 174.900 -0.006 0.000 1.257 26 G CA 0.038 44.930 45.100 -0.346 0.000 0.956 26 G HN 0.849 nan 8.290 nan 0.000 0.560 27 c N -1.322 117.266 118.600 -0.021 0.000 2.634 27 c HA 0.404 4.974 4.570 -0.000 0.000 0.268 27 c C 1.851 175.758 174.090 -0.306 0.000 1.322 27 c CA 1.326 57.594 56.329 -0.101 0.000 1.737 27 c CB -1.027 41.378 42.510 -0.174 0.000 1.976 27 c HN 0.486 nan 8.230 nan 0.000 0.547 28 Y N -1.665 118.759 120.300 0.207 0.000 2.471 28 Y HA 0.286 4.835 4.550 -0.001 0.000 0.249 28 Y C 1.065 177.132 175.900 0.279 0.000 1.116 28 Y CA -0.395 57.853 58.100 0.246 0.000 1.240 28 Y CB -0.024 38.599 38.460 0.272 0.000 1.251 28 Y HN 0.106 nan 8.280 nan 0.000 0.527 29 c N 1.403 120.248 118.600 0.409 0.000 2.303 29 c HA 0.571 5.141 4.570 -0.000 0.000 0.341 29 c C 1.625 175.936 174.090 0.369 0.000 1.244 29 c CA 0.300 56.877 56.329 0.414 0.000 1.765 29 c CB -0.128 42.641 42.510 0.433 0.000 2.379 29 c HN 0.919 nan 8.230 nan 0.000 0.530 30 G N 2.373 111.401 108.800 0.379 0.000 2.267 30 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 30 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 30 G C -0.010 175.179 174.900 0.481 0.000 0.998 30 G CA 0.618 45.943 45.100 0.376 0.000 0.620 30 G HN 0.787 nan 8.290 nan 0.000 0.529 31 W N 1.086 122.487 121.300 0.169 0.000 0.566 31 W HA 0.490 5.149 4.660 -0.002 0.000 0.309 31 W C 1.092 177.662 176.519 0.084 0.000 0.830 31 W CA -0.314 57.104 57.345 0.122 0.000 1.212 31 W CB -0.121 29.398 29.460 0.097 0.000 1.103 31 W HN 0.769 nan 8.180 nan 0.000 0.506 32 G N 1.119 110.058 108.800 0.233 0.000 4.109 32 G HA2 0.235 4.195 3.960 -0.000 0.000 0.496 32 G HA3 0.235 4.195 3.960 -0.000 0.000 0.496 32 G C 0.989 175.887 174.900 -0.003 0.000 1.341 32 G CA 1.085 46.279 45.100 0.158 0.000 0.997 32 G HN 1.199 nan 8.290 nan 0.000 0.679 33 G N -0.888 107.913 108.800 0.002 0.000 4.083 33 G HA2 0.163 4.123 3.960 -0.000 0.000 0.179 33 G HA3 0.163 4.123 3.960 -0.000 0.000 0.179 33 G C 0.147 175.102 174.900 0.091 0.000 2.061 33 G CA 0.771 45.884 45.100 0.021 0.000 1.122 33 G HN 1.484 nan 8.290 nan 0.000 0.350 34 K N -0.446 119.892 120.400 -0.103 0.000 2.522 34 K HA 0.713 5.033 4.320 -0.000 0.000 0.275 34 K C 0.174 176.775 176.600 0.002 0.000 1.006 34 K CA -0.274 56.050 56.287 0.062 0.000 0.890 34 K CB 2.248 34.780 32.500 0.054 0.000 1.475 34 K HN 2.102 nan 8.250 nan 0.000 0.441 35 G N 0.088 108.972 108.800 0.140 0.000 2.661 35 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.685 35 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.685 35 G C -1.035 173.985 174.900 0.201 0.000 1.298 35 G CA -0.587 44.583 45.100 0.116 0.000 0.855 35 G HN 0.639 nan 8.290 nan 0.000 0.560 36 T N 3.476 118.084 114.554 0.090 0.000 2.749 36 T HA 0.546 4.895 4.350 -0.000 0.000 0.295 36 T C -1.929 172.797 174.700 0.042 0.000 0.936 36 T CA -0.322 61.790 62.100 0.020 0.000 1.060 36 T CB 1.257 70.107 68.868 -0.030 0.000 0.904 36 T HN 0.512 nan 8.240 nan 0.000 0.500 37 P HA 0.070 nan 4.420 nan 0.000 0.265 37 P C 0.754 177.980 177.300 -0.122 0.000 1.187 37 P CA -0.284 62.839 63.100 0.038 0.000 0.766 37 P CB 0.610 32.268 31.700 -0.070 0.000 0.820 38 K N 1.682 121.914 120.400 -0.281 0.000 2.217 38 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 38 K C 0.675 177.040 176.600 -0.391 0.000 1.051 38 K CA 1.438 57.396 56.287 -0.548 0.000 0.952 38 K CB -0.446 31.227 32.500 -1.377 0.000 0.736 38 K HN 0.691 nan 8.250 nan 0.000 0.453 39 D N -3.304 116.962 120.400 -0.224 0.000 2.851 39 D HA 0.218 4.858 4.640 -0.000 0.000 0.339 39 D C 0.510 176.822 176.300 0.020 0.000 1.347 39 D CA -0.034 53.932 54.000 -0.056 0.000 0.888 39 D CB 0.098 40.916 40.800 0.031 0.000 1.431 39 D HN -0.163 nan 8.370 nan 0.000 0.509 40 A N -0.222 122.635 122.820 0.061 0.000 1.902 40 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 40 A C 1.962 179.619 177.584 0.122 0.000 1.181 40 A CA 2.650 54.730 52.037 0.072 0.000 0.623 40 A CB -1.325 17.720 19.000 0.074 0.000 0.818 40 A HN 0.614 nan 8.150 nan 0.000 0.443 41 T N -0.240 114.415 114.554 0.168 0.000 2.684 41 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 41 T C 1.742 176.604 174.700 0.270 0.000 1.036 41 T CA 1.711 63.949 62.100 0.229 0.000 1.148 41 T CB -0.415 68.482 68.868 0.048 0.000 0.863 41 T HN 0.551 nan 8.240 nan 0.000 0.436 42 D N 0.669 121.221 120.400 0.254 0.000 2.144 42 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 42 D C 2.350 178.786 176.300 0.227 0.000 0.984 42 D CA 0.915 55.086 54.000 0.285 0.000 0.834 42 D CB -0.071 40.823 40.800 0.157 0.000 0.955 42 D HN 0.271 nan 8.370 nan 0.000 0.465 43 R N -0.525 120.050 120.500 0.124 0.000 2.115 43 R HA -0.066 4.273 4.340 -0.000 0.000 0.230 43 R C 2.562 178.928 176.300 0.110 0.000 1.111 43 R CA 1.005 57.148 56.100 0.073 0.000 0.976 43 R CB -0.493 29.808 30.300 0.002 0.000 0.870 43 R HN 0.303 nan 8.270 nan 0.000 0.445 44 c N -0.189 118.473 118.600 0.103 0.000 2.413 44 c HA -0.166 4.404 4.570 -0.000 0.000 0.276 44 c C 2.902 177.008 174.090 0.025 0.000 1.248 44 c CA 0.347 56.669 56.329 -0.012 0.000 1.742 44 c CB -0.866 41.560 42.510 -0.140 0.000 2.017 44 c HN 0.611 nan 8.230 nan 0.000 0.481 45 c N -0.261 118.465 118.600 0.211 0.000 2.440 45 c HA -0.073 4.497 4.570 -0.000 0.000 0.278 45 c C 2.411 176.619 174.090 0.197 0.000 1.295 45 c CA 0.668 57.166 56.329 0.281 0.000 1.738 45 c CB -1.641 41.132 42.510 0.439 0.000 1.987 45 c HN 0.671 nan 8.230 nan 0.000 0.492 46 F N 1.875 121.803 119.950 -0.038 0.000 2.069 46 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 46 F C 2.239 177.924 175.800 -0.191 0.000 1.113 46 F CA 1.942 59.744 58.000 -0.331 0.000 1.214 46 F CB -0.504 38.133 39.000 -0.606 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.332 120.218 119.914 -0.047 0.000 2.407 47 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 47 V C 2.554 178.528 176.094 -0.199 0.000 1.055 47 V CA 2.286 64.510 62.300 -0.126 0.000 1.049 47 V CB -1.088 30.725 31.823 -0.017 0.000 0.662 47 V HN 0.541 nan 8.190 nan 0.000 0.455 48 H N 0.108 119.017 119.070 -0.267 0.000 2.353 48 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 48 H C 2.090 177.145 175.328 -0.455 0.000 1.090 48 H CA 1.899 57.715 56.048 -0.386 0.000 1.327 48 H CB 0.128 29.671 29.762 -0.366 0.000 1.383 48 H HN 0.413 nan 8.280 nan 0.000 0.508 49 D N 0.112 120.313 120.400 -0.332 0.000 2.097 49 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 49 D C 2.539 178.645 176.300 -0.323 0.000 0.989 49 D CA 1.109 54.927 54.000 -0.304 0.000 0.827 49 D CB -0.761 39.947 40.800 -0.154 0.000 0.966 49 D HN 0.368 nan 8.370 nan 0.000 0.456 50 c N 0.270 118.615 118.600 -0.425 0.000 2.413 50 c HA -0.145 4.425 4.570 -0.000 0.000 0.276 50 c C 3.040 176.995 174.090 -0.226 0.000 1.248 50 c CA 0.108 56.230 56.329 -0.345 0.000 1.742 50 c CB -1.006 41.261 42.510 -0.404 0.000 2.017 50 c HN 0.486 nan 8.230 nan 0.000 0.481 51 c N -0.220 118.227 118.600 -0.255 0.000 2.432 51 c HA -0.129 4.440 4.570 -0.000 0.000 0.277 51 c C 2.664 176.703 174.090 -0.085 0.000 1.249 51 c CA 0.994 57.209 56.329 -0.190 0.000 1.725 51 c CB -1.473 40.890 42.510 -0.245 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.199 121.296 120.300 -0.337 0.000 2.224 52 Y HA 0.028 4.577 4.550 -0.002 0.000 0.289 52 Y C 2.705 178.492 175.900 -0.188 0.000 1.146 52 Y CA 1.300 59.233 58.100 -0.279 0.000 1.182 52 Y CB -1.527 36.746 38.460 -0.312 0.000 0.983 52 Y HN 0.437 nan 8.280 nan 0.000 0.524 53 G N -0.053 108.734 108.800 -0.023 0.000 2.470 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 53 G C 1.501 176.366 174.900 -0.058 0.000 1.121 53 G CA 0.755 45.822 45.100 -0.055 0.000 0.766 53 G HN 0.323 nan 8.290 nan 0.000 0.553 54 N N 0.312 118.974 118.700 -0.063 0.000 2.512 54 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 54 N C 0.740 176.217 175.510 -0.055 0.000 1.073 54 N CA 0.497 53.511 53.050 -0.059 0.000 0.911 54 N CB 0.071 38.521 38.487 -0.063 0.000 0.964 54 N HN 0.314 nan 8.380 nan 0.000 0.447 55 L N 1.568 122.755 121.223 -0.060 0.000 2.784 55 L HA 0.365 4.705 4.340 -0.000 0.000 0.241 55 L C -2.247 174.577 176.870 -0.076 0.000 1.352 55 L CA -1.498 53.299 54.840 -0.072 0.000 0.911 55 L CB 0.960 42.961 42.059 -0.097 0.000 1.227 55 L HN -0.194 nan 8.230 nan 0.000 0.501 68 P HA -0.113 nan 4.420 nan 0.000 0.225 68 P C 1.108 178.298 177.300 -0.184 0.000 1.148 68 P CA 0.887 63.733 63.100 -0.423 0.000 0.779 68 P CB 0.562 31.486 31.700 -1.292 0.000 0.780 69 K N 0.373 120.713 120.400 -0.100 0.000 2.097 69 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 69 K C 2.133 178.755 176.600 0.036 0.000 1.050 69 K CA 1.874 58.180 56.287 0.031 0.000 0.938 69 K CB -0.400 32.127 32.500 0.045 0.000 0.718 69 K HN 0.316 nan 8.250 nan 0.000 0.442 70 S N -0.405 115.295 115.700 0.001 0.000 2.539 70 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 70 S C 0.499 175.095 174.600 -0.006 0.000 1.054 70 S CA -0.379 57.824 58.200 0.005 0.000 0.910 70 S CB 0.164 63.366 63.200 0.003 0.000 0.818 70 S HN 0.030 nan 8.310 nan 0.000 0.490 71 D N 2.639 123.031 120.400 -0.013 0.000 2.383 71 D HA 0.230 4.869 4.640 -0.000 0.000 0.252 71 D C -0.296 176.005 176.300 0.000 0.000 1.166 71 D CA 0.095 54.094 54.000 -0.003 0.000 0.879 71 D CB 0.637 41.436 40.800 -0.002 0.000 1.164 71 D HN 0.268 nan 8.370 nan 0.000 0.462 72 R N 3.025 123.511 120.500 -0.023 0.000 2.349 72 R HA 0.356 4.696 4.340 -0.000 0.000 0.299 72 R C -0.519 175.767 176.300 -0.024 0.000 1.027 72 R CA -0.718 55.319 56.100 -0.104 0.000 0.958 72 R CB 1.007 31.256 30.300 -0.086 0.000 1.047 72 R HN 0.465 nan 8.270 nan 0.000 0.468 73 Y N -0.842 119.502 120.300 0.074 0.000 2.630 73 Y HA 0.605 5.157 4.550 0.004 0.000 0.337 73 Y C -0.626 175.349 175.900 0.125 0.000 1.051 73 Y CA -1.509 56.641 58.100 0.083 0.000 1.121 73 Y CB 1.014 39.522 38.460 0.080 0.000 1.299 73 Y HN 0.068 nan 8.280 nan 0.000 0.498 74 K N 1.617 122.227 120.400 0.350 0.000 2.207 74 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 74 K C -1.539 175.289 176.600 0.382 0.000 0.941 74 K CA -0.676 55.762 56.287 0.252 0.000 0.825 74 K CB 2.109 34.674 32.500 0.109 0.000 1.119 74 K HN 0.980 nan 8.250 nan 0.000 0.430 75 Y N -1.139 119.267 120.300 0.176 0.000 2.625 75 Y HA 0.607 5.159 4.550 0.003 0.000 0.338 75 Y C -0.875 175.078 175.900 0.088 0.000 1.123 75 Y CA -1.246 56.934 58.100 0.134 0.000 1.046 75 Y CB 1.487 40.048 38.460 0.169 0.000 1.299 75 Y HN 0.540 nan 8.280 nan 0.000 0.464 76 K N 0.862 121.340 120.400 0.130 0.000 2.409 76 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 76 K C -1.278 175.405 176.600 0.138 0.000 1.036 76 K CA -1.364 54.934 56.287 0.019 0.000 0.871 76 K CB 2.096 34.605 32.500 0.016 0.000 1.374 76 K HN 0.601 nan 8.250 nan 0.000 0.459 77 R N 0.964 121.510 120.500 0.077 0.000 2.387 77 R HA 0.395 4.735 4.340 -0.000 0.000 0.314 77 R C -1.167 175.167 176.300 0.056 0.000 0.958 77 R CA -0.885 55.270 56.100 0.092 0.000 0.846 77 R CB 1.804 32.151 30.300 0.079 0.000 1.147 77 R HN 0.459 nan 8.270 nan 0.000 0.447 78 V N 3.937 123.884 119.914 0.054 0.000 2.313 78 V HA 0.106 4.226 4.120 -0.000 0.000 0.278 78 V C 0.096 176.209 176.094 0.032 0.000 1.017 78 V CA -0.953 61.368 62.300 0.036 0.000 0.823 78 V CB 0.838 32.680 31.823 0.032 0.000 1.010 78 V HN 0.785 nan 8.190 nan 0.000 0.443 79 N N 4.799 123.515 118.700 0.026 0.000 2.691 79 N HA -0.222 4.518 4.740 -0.000 0.000 0.277 79 N C 1.194 176.720 175.510 0.027 0.000 1.029 79 N CA 1.647 54.711 53.050 0.023 0.000 0.798 79 N CB -0.660 37.837 38.487 0.018 0.000 0.922 79 N HN 1.259 nan 8.380 nan 0.000 0.562 80 G N -1.341 107.479 108.800 0.035 0.000 2.579 80 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 80 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 80 G C 0.388 175.315 174.900 0.045 0.000 1.201 80 G CA 0.303 45.425 45.100 0.037 0.000 0.710 80 G HN 1.177 nan 8.290 nan 0.000 0.516 81 A N 0.857 123.701 122.820 0.040 0.000 2.462 81 A HA 0.626 4.945 4.320 -0.000 0.000 0.243 81 A C 0.463 178.087 177.584 0.067 0.000 1.076 81 A CA 0.214 52.275 52.037 0.040 0.000 0.773 81 A CB 0.106 19.123 19.000 0.028 0.000 1.010 81 A HN 0.850 nan 8.150 nan 0.000 0.493 82 I N 2.334 122.939 120.570 0.059 0.000 2.371 82 I HA 0.262 4.431 4.170 -0.000 0.000 0.290 82 I C -0.615 175.546 176.117 0.074 0.000 1.028 82 I CA -0.213 61.143 61.300 0.094 0.000 1.345 82 I CB 1.389 39.388 38.000 -0.001 0.000 1.407 82 I HN 0.262 nan 8.210 nan 0.000 0.501 83 V N 6.240 126.233 119.914 0.132 0.000 2.376 83 V HA 0.193 4.313 4.120 -0.000 0.000 0.287 83 V C -0.158 176.015 176.094 0.132 0.000 1.015 83 V CA -0.700 61.655 62.300 0.092 0.000 0.834 83 V CB 1.334 33.201 31.823 0.074 0.000 1.001 83 V HN 0.811 nan 8.190 nan 0.000 0.428 84 c N 4.900 123.542 118.600 0.071 0.000 2.627 84 c HA 0.251 4.821 4.570 -0.000 0.000 0.404 84 c C 0.994 175.131 174.090 0.077 0.000 1.340 84 c CA -0.453 55.920 56.329 0.074 0.000 1.758 84 c CB -1.087 41.398 42.510 -0.042 0.000 2.501 84 c HN 0.811 nan 8.230 nan 0.000 0.588 85 E N 1.672 121.943 120.200 0.118 0.000 2.318 85 E HA 0.224 4.574 4.350 -0.000 0.000 0.265 85 E C 0.071 176.712 176.600 0.067 0.000 1.069 85 E CA -0.436 56.013 56.400 0.083 0.000 0.893 85 E CB 1.025 30.776 29.700 0.085 0.000 1.076 85 E HN 0.560 nan 8.360 nan 0.000 0.414 89 T N -0.753 113.817 114.554 0.028 0.000 2.766 89 T HA 0.447 4.797 4.350 -0.000 0.000 0.295 89 T C 1.544 176.247 174.700 0.006 0.000 1.024 89 T CA 0.970 63.078 62.100 0.013 0.000 1.018 89 T CB 1.194 70.068 68.868 0.010 0.000 1.002 89 T HN 0.522 nan 8.240 nan 0.000 0.532 90 S N -0.011 115.686 115.700 -0.005 0.000 2.370 90 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 90 S C 2.287 176.874 174.600 -0.022 0.000 1.033 90 S CA 1.199 59.390 58.200 -0.014 0.000 1.011 90 S CB -0.888 62.301 63.200 -0.018 0.000 0.852 90 S HN 0.833 nan 8.310 nan 0.000 0.457 91 c N 1.617 120.204 118.600 -0.021 0.000 2.413 91 c HA -0.086 4.484 4.570 -0.000 0.000 0.276 91 c C 2.664 176.741 174.090 -0.021 0.000 1.236 91 c CA 0.721 57.030 56.329 -0.033 0.000 1.735 91 c CB -1.274 41.215 42.510 -0.034 0.000 2.031 91 c HN 0.635 nan 8.230 nan 0.000 0.474 92 E N 0.727 120.936 120.200 0.015 0.000 2.077 92 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 92 E C 1.874 178.482 176.600 0.013 0.000 0.989 92 E CA 1.149 57.591 56.400 0.070 0.000 0.800 92 E CB -0.183 29.584 29.700 0.112 0.000 0.746 92 E HN 0.606 nan 8.360 nan 0.000 0.452 93 N N 0.826 119.519 118.700 -0.012 0.000 2.120 93 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 93 N C 1.717 177.167 175.510 -0.099 0.000 1.024 93 N CA 1.122 54.142 53.050 -0.050 0.000 0.852 93 N CB -0.226 38.243 38.487 -0.030 0.000 1.003 93 N HN 0.139 nan 8.380 nan 0.000 0.424 94 R N 0.408 120.859 120.500 -0.081 0.000 2.073 94 R HA 0.125 4.465 4.340 -0.000 0.000 0.229 94 R C 2.316 178.546 176.300 -0.117 0.000 1.120 94 R CA 0.675 56.720 56.100 -0.091 0.000 0.967 94 R CB -0.280 29.978 30.300 -0.071 0.000 0.862 94 R HN 0.216 nan 8.270 nan 0.000 0.436 95 I N 0.117 120.614 120.570 -0.122 0.000 2.179 95 I HA -0.373 3.797 4.170 -0.000 0.000 0.242 95 I C 2.728 178.674 176.117 -0.286 0.000 1.088 95 I CA 1.034 62.259 61.300 -0.124 0.000 1.357 95 I CB -0.395 37.569 38.000 -0.060 0.000 1.051 95 I HN 0.324 nan 8.210 nan 0.000 0.409 96 c N 1.202 119.466 118.600 -0.560 0.000 2.413 96 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 96 c C 2.842 176.646 174.090 -0.476 0.000 1.248 96 c CA 1.200 56.943 56.329 -0.977 0.000 1.742 96 c CB -0.971 41.016 42.510 -0.873 0.000 2.017 96 c HN 0.446 nan 8.230 nan 0.000 0.481 97 E N -0.158 119.873 120.200 -0.282 0.000 2.110 97 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 97 E C 2.281 178.782 176.600 -0.164 0.000 0.988 97 E CA 1.498 57.786 56.400 -0.187 0.000 0.804 97 E CB -0.706 28.916 29.700 -0.129 0.000 0.745 97 E HN 0.765 nan 8.360 nan 0.000 0.458 98 c N 1.254 119.765 118.600 -0.148 0.000 2.432 98 c HA -0.125 4.445 4.570 -0.000 0.000 0.277 98 c C 2.281 176.308 174.090 -0.104 0.000 1.249 98 c CA 0.683 56.940 56.329 -0.120 0.000 1.725 98 c CB -0.746 41.706 42.510 -0.096 0.000 2.028 98 c HN 0.389 nan 8.230 nan 0.000 0.477 99 D N 0.523 120.822 120.400 -0.169 0.000 2.117 99 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 99 D C 2.143 178.371 176.300 -0.121 0.000 0.982 99 D CA 1.007 54.851 54.000 -0.260 0.000 0.828 99 D CB -0.496 40.196 40.800 -0.180 0.000 0.967 99 D HN 0.526 nan 8.370 nan 0.000 0.464 100 K N 0.819 121.110 120.400 -0.181 0.000 2.044 100 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 100 K C 2.000 178.521 176.600 -0.132 0.000 1.049 100 K CA 1.588 57.778 56.287 -0.162 0.000 0.927 100 K CB -0.120 32.270 32.500 -0.182 0.000 0.713 100 K HN 0.041 nan 8.250 nan 0.000 0.443 101 A N 0.990 123.727 122.820 -0.137 0.000 1.883 101 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 101 A C 2.369 179.832 177.584 -0.201 0.000 1.186 101 A CA 2.031 53.985 52.037 -0.138 0.000 0.624 101 A CB -0.916 18.012 19.000 -0.121 0.000 0.822 101 A HN 0.541 nan 8.150 nan 0.000 0.444 102 A N -0.229 122.441 122.820 -0.251 0.000 1.902 102 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 102 A C 2.516 179.702 177.584 -0.664 0.000 1.181 102 A CA 2.119 53.845 52.037 -0.519 0.000 0.623 102 A CB -1.035 17.616 19.000 -0.582 0.000 0.818 102 A HN 1.073 nan 8.150 nan 0.000 0.443 103 A N -0.034 122.633 122.820 -0.256 0.000 1.902 103 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 103 A C 2.127 179.645 177.584 -0.110 0.000 1.181 103 A CA 1.554 53.516 52.037 -0.125 0.000 0.623 103 A CB -0.619 18.372 19.000 -0.015 0.000 0.818 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 I N -0.957 119.543 120.570 -0.117 0.000 2.226 104 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 104 I C 2.704 178.773 176.117 -0.080 0.000 1.100 104 I CA 1.265 62.521 61.300 -0.074 0.000 1.374 104 I CB -0.428 37.530 38.000 -0.071 0.000 1.057 104 I HN 0.564 nan 8.210 nan 0.000 0.413 105 c N 0.899 119.400 118.600 -0.165 0.000 2.429 105 c HA -0.213 4.357 4.570 -0.000 0.000 0.277 105 c C 2.805 176.871 174.090 -0.039 0.000 1.262 105 c CA 0.697 56.940 56.329 -0.144 0.000 1.733 105 c CB -1.081 41.283 42.510 -0.244 0.000 2.010 105 c HN 0.420 nan 8.230 nan 0.000 0.483 106 F N 1.370 121.274 119.950 -0.077 0.000 2.134 106 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 106 F C 2.532 178.322 175.800 -0.017 0.000 1.097 106 F CA 1.888 59.841 58.000 -0.079 0.000 1.264 106 F CB -1.260 37.556 39.000 -0.307 0.000 1.001 106 F HN 0.190 nan 8.300 nan 0.000 0.479 107 R N 0.755 121.342 120.500 0.145 0.000 2.081 107 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 107 R C 2.117 178.462 176.300 0.074 0.000 1.131 107 R CA 1.648 57.800 56.100 0.086 0.000 0.960 107 R CB -0.778 29.548 30.300 0.044 0.000 0.856 107 R HN 0.370 nan 8.270 nan 0.000 0.436 108 Q N -0.520 119.316 119.800 0.059 0.000 2.364 108 Q HA -0.029 4.311 4.340 -0.000 0.000 0.207 108 Q C 0.289 176.332 176.000 0.071 0.000 0.970 108 Q CA 1.320 57.152 55.803 0.048 0.000 0.888 108 Q CB 0.209 28.962 28.738 0.024 0.000 0.951 108 Q HN 0.366 nan 8.270 nan 0.000 0.469 109 N N -0.616 118.151 118.700 0.112 0.000 2.200 109 N HA 0.098 4.838 4.740 -0.000 0.000 0.224 109 N C 0.725 176.338 175.510 0.171 0.000 1.179 109 N CA -0.013 53.119 53.050 0.136 0.000 0.877 109 N CB 0.561 39.139 38.487 0.152 0.000 1.072 109 N HN 0.260 nan 8.380 nan 0.000 0.519 110 L N 1.226 122.538 121.223 0.149 0.000 2.187 110 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 110 L C 1.938 178.886 176.870 0.130 0.000 1.100 110 L CA 1.275 56.196 54.840 0.135 0.000 0.765 110 L CB -0.339 41.760 42.059 0.066 0.000 0.904 110 L HN 0.370 nan 8.230 nan 0.000 0.437 111 N N -1.441 117.322 118.700 0.105 0.000 2.520 111 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 111 N C 1.076 176.650 175.510 0.108 0.000 1.068 111 N CA 1.307 54.410 53.050 0.089 0.000 0.911 111 N CB -0.131 38.394 38.487 0.064 0.000 0.961 111 N HN 0.298 nan 8.380 nan 0.000 0.446 112 T N -4.421 110.219 114.554 0.143 0.000 3.040 112 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 112 T C 0.027 174.852 174.700 0.208 0.000 1.005 112 T CA -0.702 61.486 62.100 0.147 0.000 0.906 112 T CB -0.553 68.389 68.868 0.123 0.000 1.082 112 T HN 0.272 nan 8.240 nan 0.000 0.531 113 Y N 2.924 123.285 120.300 0.102 0.000 2.610 113 Y HA 0.451 5.002 4.550 0.001 0.000 0.332 113 Y C -0.462 175.535 175.900 0.162 0.000 1.201 113 Y CA -0.375 57.803 58.100 0.131 0.000 1.465 113 Y CB 0.513 38.980 38.460 0.012 0.000 1.283 113 Y HN 0.073 nan 8.280 nan 0.000 0.563 114 S N 6.543 122.218 115.700 -0.043 0.000 2.605 114 S HA 0.262 4.731 4.470 -0.000 0.000 0.308 114 S C 0.487 174.971 174.600 -0.194 0.000 1.113 114 S CA -1.028 57.136 58.200 -0.061 0.000 1.049 114 S CB 1.586 64.684 63.200 -0.169 0.000 1.001 114 S HN 0.777 nan 8.310 nan 0.000 0.480 115 K N 2.171 122.565 120.400 -0.009 0.000 2.281 115 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 115 K C 1.896 178.411 176.600 -0.142 0.000 1.046 115 K CA 1.131 57.429 56.287 0.017 0.000 0.938 115 K CB -0.114 32.429 32.500 0.071 0.000 0.737 115 K HN 0.623 nan 8.250 nan 0.000 0.458 116 K N -0.196 120.036 120.400 -0.280 0.000 2.360 116 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 116 K C 0.820 177.190 176.600 -0.383 0.000 1.046 116 K CA 1.271 57.355 56.287 -0.337 0.000 0.945 116 K CB -0.095 32.142 32.500 -0.438 0.000 0.750 116 K HN 0.111 nan 8.250 nan 0.000 0.464 117 Y N 1.153 121.206 120.300 -0.411 0.000 2.466 117 Y HA 0.293 4.842 4.550 -0.001 0.000 0.272 117 Y C 0.682 176.253 175.900 -0.548 0.000 1.169 117 Y CA -0.517 57.178 58.100 -0.674 0.000 1.285 117 Y CB -0.149 37.502 38.460 -1.348 0.000 1.078 117 Y HN -0.037 nan 8.280 nan 0.000 0.523 118 M N 0.450 119.939 119.600 -0.185 0.000 2.228 118 M HA 0.076 4.556 4.480 -0.000 0.000 0.351 118 M C 0.553 176.872 176.300 0.031 0.000 1.233 118 M CA 0.437 55.728 55.300 -0.014 0.000 1.129 118 M CB 0.393 33.022 32.600 0.047 0.000 1.604 118 M HN 0.165 nan 8.290 nan 0.000 0.457 119 L N 1.596 122.853 121.223 0.057 0.000 3.843 119 L HA -0.277 4.063 4.340 -0.000 0.000 0.411 119 L C -0.485 176.428 176.870 0.071 0.000 1.205 119 L CA -0.051 54.815 54.840 0.044 0.000 0.945 119 L CB -2.177 39.890 42.059 0.014 0.000 1.929 119 L HN 0.641 nan 8.230 nan 0.000 0.934 120 Y N 3.222 123.498 120.300 -0.041 0.000 2.620 120 Y HA 0.221 4.770 4.550 -0.001 0.000 0.330 120 Y C -1.288 174.600 175.900 -0.020 0.000 1.186 120 Y CA -1.705 56.373 58.100 -0.037 0.000 1.467 120 Y CB 0.544 38.968 38.460 -0.059 0.000 1.262 120 Y HN -0.021 nan 8.280 nan 0.000 0.550 121 P HA 0.060 nan 4.420 nan 0.000 0.276 121 P C -0.545 176.643 177.300 -0.187 0.000 1.230 121 P CA -0.237 62.749 63.100 -0.190 0.000 0.776 121 P CB 0.693 32.363 31.700 -0.049 0.000 0.888 125 L N 1.208 121.928 121.223 -0.839 0.000 2.591 125 L HA 0.254 4.594 4.340 -0.000 0.000 0.228 125 L C -0.182 176.591 176.870 -0.162 0.000 1.133 125 L CA 0.255 54.708 54.840 -0.645 0.000 0.880 125 L CB 0.014 41.581 42.059 -0.820 0.000 1.033 125 L HN 0.302 nan 8.230 nan 0.000 0.450 126 c N 1.249 119.796 118.600 -0.089 0.000 2.294 126 c HA 0.438 5.008 4.570 -0.000 0.000 0.319 126 c C 0.085 174.177 174.090 0.003 0.000 1.164 126 c CA -0.910 55.417 56.329 -0.003 0.000 1.497 126 c CB -0.096 42.410 42.510 -0.008 0.000 2.061 126 c HN 0.292 nan 8.230 nan 0.000 0.438 127 K N 1.941 122.351 120.400 0.018 0.000 2.422 127 K HA 0.814 5.134 4.320 -0.000 0.000 0.251 127 K C -0.169 176.459 176.600 0.047 0.000 0.933 127 K CA -0.278 56.029 56.287 0.033 0.000 0.798 127 K CB 1.898 34.416 32.500 0.030 0.000 1.238 127 K HN 1.002 nan 8.250 nan 0.000 0.428 128 G N 1.625 110.459 108.800 0.056 0.000 2.785 128 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 128 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 128 G C -1.282 173.675 174.900 0.095 0.000 1.155 128 G CA -1.017 44.120 45.100 0.062 0.000 0.760 128 G HN 0.501 nan 8.290 nan 0.000 0.624 129 E N -0.327 119.929 120.200 0.093 0.000 2.283 129 E HA 0.625 4.975 4.350 -0.000 0.000 0.278 129 E C 0.324 176.999 176.600 0.125 0.000 1.027 129 E CA -0.458 56.020 56.400 0.130 0.000 0.843 129 E CB 1.803 31.565 29.700 0.103 0.000 1.062 129 E HN 0.581 nan 8.360 nan 0.000 0.401 130 L N 3.059 124.395 121.223 0.188 0.000 2.325 130 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 130 L C -0.423 176.593 176.870 0.242 0.000 1.004 130 L CA -0.592 54.320 54.840 0.120 0.000 0.823 130 L CB 0.820 42.839 42.059 -0.067 0.000 1.236 130 L HN 0.435 nan 8.230 nan 0.000 0.415 133 c N 0.000 118.686 118.600 0.144 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.373 56.329 0.073 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568