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 2q1p_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 0.000 174.706 174.600 0.177 0.000 1.055 1 S CA 0.000 58.230 58.200 0.051 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 L N 1.259 122.603 121.223 0.202 0.000 2.042 2 L HA 0.164 4.481 4.340 -0.038 0.000 0.210 2 L C 2.130 179.150 176.870 0.251 0.000 1.076 2 L CA 1.690 56.711 54.840 0.301 0.000 0.749 2 L CB -0.916 41.293 42.059 0.250 0.000 0.893 2 L HN 0.809 nan 8.230 nan 0.000 0.432 3 L N -0.959 120.354 121.223 0.151 0.000 2.093 3 L HA -0.205 4.112 4.340 -0.038 0.000 0.208 3 L C 2.485 179.425 176.870 0.116 0.000 1.085 3 L CA 1.424 56.330 54.840 0.109 0.000 0.755 3 L CB -0.485 41.614 42.059 0.066 0.000 0.904 3 L HN 0.367 nan 8.230 nan 0.000 0.435 4 E N -0.489 119.774 120.200 0.105 0.000 2.072 4 E HA -0.241 4.086 4.350 -0.038 0.000 0.191 4 E C 2.008 178.771 176.600 0.271 0.000 0.985 4 E CA 1.079 57.547 56.400 0.114 0.000 0.801 4 E CB -0.150 29.482 29.700 -0.114 0.000 0.750 4 E HN 0.292 nan 8.360 nan 0.000 0.452 5 F N 1.529 121.570 119.950 0.151 0.000 2.126 5 F HA -0.104 4.408 4.527 -0.026 0.000 0.299 5 F C 2.134 178.003 175.800 0.115 0.000 1.096 5 F CA 1.741 59.844 58.000 0.172 0.000 1.255 5 F CB -0.860 38.274 39.000 0.224 0.000 0.997 5 F HN -0.043 nan 8.300 nan 0.000 0.479 6 G N -0.116 108.706 108.800 0.037 0.000 2.418 6 G HA2 -0.332 3.605 3.960 -0.038 0.000 0.217 6 G HA3 -0.332 3.605 3.960 -0.038 0.000 0.217 6 G C 1.794 176.676 174.900 -0.030 0.000 1.158 6 G CA 0.907 45.959 45.100 -0.081 0.000 0.771 6 G HN 0.435 nan 8.290 nan 0.000 0.545 7 K N -0.336 120.098 120.400 0.057 0.000 2.057 7 K HA 0.074 4.371 4.320 -0.038 0.000 0.206 7 K C 2.425 179.088 176.600 0.104 0.000 1.050 7 K CA 1.050 57.387 56.287 0.083 0.000 0.935 7 K CB -0.254 32.315 32.500 0.114 0.000 0.715 7 K HN 0.312 nan 8.250 nan 0.000 0.439 8 M N 0.864 120.549 119.600 0.141 0.000 2.117 8 M HA -0.166 4.291 4.480 -0.038 0.000 0.262 8 M C 1.872 178.180 176.300 0.013 0.000 1.065 8 M CA 1.545 56.911 55.300 0.109 0.000 1.114 8 M CB -0.094 32.556 32.600 0.083 0.000 1.361 8 M HN 0.207 nan 8.290 nan 0.000 0.408 9 I N 0.118 120.632 120.570 -0.093 0.000 2.163 9 I HA -0.332 3.815 4.170 -0.038 0.000 0.243 9 I C 2.327 178.407 176.117 -0.061 0.000 1.085 9 I CA 1.060 62.269 61.300 -0.151 0.000 1.347 9 I CB -0.510 37.277 38.000 -0.355 0.000 1.044 9 I HN 0.364 nan 8.210 nan 0.000 0.408 10 L N 0.906 122.109 121.223 -0.033 0.000 2.017 10 L HA -0.211 4.106 4.340 -0.038 0.000 0.208 10 L C 2.376 179.254 176.870 0.014 0.000 1.073 10 L CA 1.879 56.717 54.840 -0.003 0.000 0.745 10 L CB -0.628 41.434 42.059 0.004 0.000 0.894 10 L HN 0.194 nan 8.230 nan 0.000 0.432 11 E N -0.721 119.501 120.200 0.037 0.000 2.085 11 E HA -0.293 4.034 4.350 -0.038 0.000 0.194 11 E C 2.064 178.688 176.600 0.040 0.000 0.994 11 E CA 1.502 57.934 56.400 0.053 0.000 0.801 11 E CB -0.069 29.691 29.700 0.100 0.000 0.743 11 E HN 0.512 nan 8.360 nan 0.000 0.453 12 E N -0.235 119.984 120.200 0.031 0.000 2.046 12 E HA -0.106 4.221 4.350 -0.038 0.000 0.190 12 E C 2.082 178.695 176.600 0.021 0.000 0.982 12 E CA 1.863 58.278 56.400 0.025 0.000 0.800 12 E CB 0.085 29.794 29.700 0.015 0.000 0.756 12 E HN 0.320 nan 8.360 nan 0.000 0.449 13 T N -3.537 111.026 114.554 0.015 0.000 2.990 13 T HA 0.430 4.758 4.350 -0.038 0.000 0.249 13 T C 1.010 175.707 174.700 -0.006 0.000 1.039 13 T CA 0.395 62.504 62.100 0.016 0.000 1.036 13 T CB 0.207 69.098 68.868 0.038 0.000 0.994 13 T HN 0.350 nan 8.240 nan 0.000 0.489 17 L N 2.379 123.576 121.223 -0.043 0.000 2.410 17 L HA 0.112 4.429 4.340 -0.038 0.000 0.273 17 L C 1.612 178.487 176.870 0.009 0.000 1.152 17 L CA 0.141 54.972 54.840 -0.016 0.000 0.855 17 L CB 0.914 42.962 42.059 -0.019 0.000 1.129 17 L HN 0.985 nan 8.230 nan 0.000 0.463 18 A N 5.423 128.255 122.820 0.019 0.000 1.908 18 A HA -0.057 4.240 4.320 -0.038 0.000 0.218 18 A C 0.995 178.613 177.584 0.058 0.000 1.181 18 A CA 1.167 53.228 52.037 0.041 0.000 0.627 18 A CB -0.395 18.570 19.000 -0.057 0.000 0.818 18 A HN 0.614 nan 8.150 nan 0.000 0.445 19 I N 0.488 121.082 120.570 0.039 0.000 2.321 19 I HA 0.229 4.376 4.170 -0.038 0.000 0.291 19 I C -1.670 174.458 176.117 0.017 0.000 0.998 19 I CA -1.667 59.658 61.300 0.042 0.000 1.227 19 I CB 1.995 40.025 38.000 0.050 0.000 1.368 19 I HN 0.135 nan 8.210 nan 0.000 0.466 20 P HA 0.153 nan 4.420 nan 0.000 0.267 20 P C 0.866 178.171 177.300 0.008 0.000 1.289 20 P CA 0.153 63.267 63.100 0.022 0.000 0.866 20 P CB 0.702 32.414 31.700 0.020 0.000 1.309 21 S N -0.598 115.056 115.700 -0.078 0.000 2.406 21 S HA -0.039 4.408 4.470 -0.038 0.000 0.228 21 S C 0.662 175.003 174.600 -0.432 0.000 1.020 21 S CA 1.011 59.053 58.200 -0.264 0.000 0.965 21 S CB -0.523 62.334 63.200 -0.572 0.000 0.798 21 S HN 0.279 nan 8.310 nan 0.000 0.488 22 Y N -0.004 120.262 120.300 -0.057 0.000 2.717 22 Y HA 0.262 4.790 4.550 -0.035 0.000 0.250 22 Y C 1.837 177.762 175.900 0.042 0.000 1.149 22 Y CA -0.309 57.715 58.100 -0.127 0.000 1.211 22 Y CB 0.135 38.316 38.460 -0.466 0.000 1.289 22 Y HN 0.247 nan 8.280 nan 0.000 0.552 23 S N -1.206 114.609 115.700 0.192 0.000 2.503 23 S HA 0.034 4.481 4.470 -0.038 0.000 0.217 23 S C 1.096 175.827 174.600 0.218 0.000 0.999 23 S CA 0.550 58.872 58.200 0.203 0.000 0.914 23 S CB -0.090 63.198 63.200 0.147 0.000 0.782 23 S HN 0.198 nan 8.310 nan 0.000 0.520 24 S N -0.464 115.364 115.700 0.213 0.000 3.041 24 S HA 0.338 4.785 4.470 -0.038 0.000 0.250 24 S C -0.742 173.996 174.600 0.230 0.000 0.898 24 S CA -0.742 57.577 58.200 0.198 0.000 1.100 24 S CB -0.727 62.541 63.200 0.114 0.000 1.149 24 S HN 0.419 nan 8.310 nan 0.000 0.540 25 Y N 2.692 123.064 120.300 0.121 0.000 2.313 25 Y HA 0.557 5.084 4.550 -0.038 0.000 0.332 25 Y C 1.123 177.063 175.900 0.066 0.000 1.071 25 Y CA 1.131 59.273 58.100 0.070 0.000 1.169 25 Y CB 0.600 39.063 38.460 0.006 0.000 1.192 25 Y HN 0.687 nan 8.280 nan 0.000 0.487 26 G N 3.249 111.886 108.800 -0.272 0.000 2.594 26 G HA2 -0.353 3.584 3.960 -0.038 0.000 0.297 26 G HA3 -0.353 3.584 3.960 -0.038 0.000 0.297 26 G C 0.816 175.707 174.900 -0.015 0.000 1.273 26 G CA 0.206 45.087 45.100 -0.366 0.000 0.974 26 G HN 0.870 nan 8.290 nan 0.000 0.552 27 c N -1.462 117.118 118.600 -0.035 0.000 2.634 27 c HA 0.419 4.966 4.570 -0.038 0.000 0.268 27 c C 1.934 175.843 174.090 -0.300 0.000 1.322 27 c CA 1.312 57.573 56.329 -0.114 0.000 1.737 27 c CB -1.002 41.372 42.510 -0.226 0.000 1.976 27 c HN 0.495 nan 8.230 nan 0.000 0.547 28 Y N -1.598 118.831 120.300 0.215 0.000 2.432 28 Y HA 0.263 4.791 4.550 -0.036 0.000 0.252 28 Y C 1.204 177.267 175.900 0.272 0.000 1.097 28 Y CA -0.377 57.865 58.100 0.238 0.000 1.250 28 Y CB -0.054 38.565 38.460 0.264 0.000 1.245 28 Y HN 0.089 nan 8.280 nan 0.000 0.522 29 c N 1.726 120.579 118.600 0.422 0.000 2.349 29 c HA 0.555 5.102 4.570 -0.038 0.000 0.348 29 c C 1.606 175.923 174.090 0.379 0.000 1.223 29 c CA 0.505 57.088 56.329 0.423 0.000 1.746 29 c CB -0.473 42.305 42.510 0.447 0.000 2.360 29 c HN 0.927 nan 8.230 nan 0.000 0.533 30 G N 2.432 111.460 108.800 0.381 0.000 2.258 30 G HA2 -0.294 3.643 3.960 -0.038 0.000 0.233 30 G HA3 -0.294 3.643 3.960 -0.038 0.000 0.233 30 G C 0.293 175.455 174.900 0.436 0.000 1.006 30 G CA 0.616 45.937 45.100 0.368 0.000 0.620 30 G HN 0.717 nan 8.290 nan 0.000 0.511 31 W N 0.627 122.029 121.300 0.171 0.000 1.686 31 W HA 0.441 5.081 4.660 -0.034 0.000 0.209 31 W C 1.449 178.029 176.519 0.101 0.000 0.828 31 W CA 1.497 58.918 57.345 0.126 0.000 0.960 31 W CB 0.251 29.770 29.460 0.097 0.000 0.883 31 W HN 1.277 nan 8.180 nan 0.000 0.533 32 G N 1.398 110.297 108.800 0.164 0.000 2.681 32 G HA2 0.173 4.110 3.960 -0.038 0.000 0.320 32 G HA3 0.173 4.110 3.960 -0.038 0.000 0.320 32 G C 0.841 175.642 174.900 -0.166 0.000 1.339 32 G CA 1.295 46.409 45.100 0.024 0.000 0.916 32 G HN 1.424 nan 8.290 nan 0.000 0.559 33 G N -1.740 106.975 108.800 -0.141 0.000 2.169 33 G HA2 0.264 4.201 3.960 -0.038 0.000 0.173 33 G HA3 0.264 4.201 3.960 -0.038 0.000 0.173 33 G C 0.009 174.904 174.900 -0.008 0.000 2.429 33 G CA 0.860 45.886 45.100 -0.123 0.000 1.467 33 G HN 1.402 nan 8.290 nan 0.000 0.454 34 K N 0.457 120.782 120.400 -0.124 0.000 2.495 34 K HA 0.689 4.986 4.320 -0.038 0.000 0.268 34 K C 0.091 176.684 176.600 -0.011 0.000 1.008 34 K CA -0.057 56.253 56.287 0.038 0.000 0.882 34 K CB 1.990 34.517 32.500 0.045 0.000 1.443 34 K HN 2.175 nan 8.250 nan 0.000 0.447 35 G N 0.101 108.992 108.800 0.151 0.000 2.612 35 G HA2 -0.165 3.772 3.960 -0.038 0.000 0.686 35 G HA3 -0.165 3.772 3.960 -0.038 0.000 0.686 35 G C -1.050 173.989 174.900 0.231 0.000 1.274 35 G CA -0.964 44.213 45.100 0.128 0.000 0.849 35 G HN 0.417 nan 8.290 nan 0.000 0.595 36 T N 3.449 118.068 114.554 0.109 0.000 2.761 36 T HA 0.536 4.863 4.350 -0.038 0.000 0.296 36 T C -1.945 172.790 174.700 0.058 0.000 0.934 36 T CA -0.307 61.818 62.100 0.042 0.000 1.091 36 T CB 1.219 70.075 68.868 -0.021 0.000 0.896 36 T HN 0.501 nan 8.240 nan 0.000 0.515 37 P HA 0.076 nan 4.420 nan 0.000 0.265 37 P C 0.769 177.994 177.300 -0.125 0.000 1.187 37 P CA -0.302 62.831 63.100 0.055 0.000 0.766 37 P CB 0.614 32.279 31.700 -0.059 0.000 0.820 38 K N 1.751 121.979 120.400 -0.287 0.000 2.155 38 K HA -0.024 4.273 4.320 -0.038 0.000 0.203 38 K C 0.703 177.041 176.600 -0.437 0.000 1.052 38 K CA 1.510 57.446 56.287 -0.585 0.000 0.948 38 K CB -0.452 31.204 32.500 -1.407 0.000 0.728 38 K HN 0.700 nan 8.250 nan 0.000 0.448 39 D N -3.528 116.720 120.400 -0.254 0.000 2.851 39 D HA 0.218 4.835 4.640 -0.038 0.000 0.339 39 D C 0.547 176.851 176.300 0.007 0.000 1.347 39 D CA -0.005 53.944 54.000 -0.084 0.000 0.888 39 D CB 0.076 40.871 40.800 -0.009 0.000 1.431 39 D HN -0.157 nan 8.370 nan 0.000 0.509 40 A N -0.183 122.668 122.820 0.052 0.000 1.908 40 A HA -0.104 4.193 4.320 -0.038 0.000 0.218 40 A C 1.973 179.631 177.584 0.124 0.000 1.181 40 A CA 2.746 54.824 52.037 0.069 0.000 0.627 40 A CB -1.363 17.681 19.000 0.074 0.000 0.818 40 A HN 0.617 nan 8.150 nan 0.000 0.445 41 T N -0.302 114.354 114.554 0.170 0.000 2.746 41 T HA -0.152 4.175 4.350 -0.038 0.000 0.267 41 T C 1.744 176.612 174.700 0.280 0.000 1.039 41 T CA 1.667 63.907 62.100 0.235 0.000 1.142 41 T CB -0.413 68.487 68.868 0.052 0.000 0.866 41 T HN 0.550 nan 8.240 nan 0.000 0.444 42 D N 0.740 121.298 120.400 0.263 0.000 2.144 42 D HA -0.055 4.562 4.640 -0.038 0.000 0.199 42 D C 2.344 178.791 176.300 0.245 0.000 0.984 42 D CA 0.948 55.124 54.000 0.294 0.000 0.834 42 D CB -0.068 40.822 40.800 0.150 0.000 0.955 42 D HN 0.279 nan 8.370 nan 0.000 0.465 43 R N -0.523 120.056 120.500 0.131 0.000 2.115 43 R HA -0.059 4.258 4.340 -0.038 0.000 0.230 43 R C 2.581 178.952 176.300 0.119 0.000 1.111 43 R CA 0.990 57.135 56.100 0.075 0.000 0.976 43 R CB -0.473 29.821 30.300 -0.010 0.000 0.870 43 R HN 0.302 nan 8.270 nan 0.000 0.445 44 c N -0.174 118.499 118.600 0.121 0.000 2.413 44 c HA -0.167 4.380 4.570 -0.038 0.000 0.276 44 c C 2.896 177.015 174.090 0.049 0.000 1.248 44 c CA 0.327 56.666 56.329 0.016 0.000 1.742 44 c CB -0.879 41.584 42.510 -0.080 0.000 2.017 44 c HN 0.608 nan 8.230 nan 0.000 0.481 45 c N -0.283 118.461 118.600 0.241 0.000 2.457 45 c HA -0.066 4.481 4.570 -0.038 0.000 0.278 45 c C 2.414 176.628 174.090 0.207 0.000 1.309 45 c CA 0.650 57.156 56.329 0.296 0.000 1.735 45 c CB -1.632 41.149 42.510 0.453 0.000 1.992 45 c HN 0.667 nan 8.230 nan 0.000 0.493 46 F N 1.877 121.819 119.950 -0.013 0.000 2.069 46 F HA -0.195 4.312 4.527 -0.033 0.000 0.298 46 F C 2.255 177.937 175.800 -0.197 0.000 1.113 46 F CA 2.044 59.853 58.000 -0.318 0.000 1.214 46 F CB -0.495 38.158 39.000 -0.577 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.291 120.223 119.914 0.030 0.000 2.407 47 V HA -0.340 3.757 4.120 -0.038 0.000 0.248 47 V C 2.539 178.531 176.094 -0.171 0.000 1.055 47 V CA 2.314 64.575 62.300 -0.065 0.000 1.049 47 V CB -1.095 30.732 31.823 0.008 0.000 0.662 47 V HN 0.548 nan 8.190 nan 0.000 0.455 48 H N 0.030 118.943 119.070 -0.263 0.000 2.387 48 H HA -0.167 4.370 4.556 -0.031 0.000 0.299 48 H C 2.073 177.113 175.328 -0.480 0.000 1.090 48 H CA 1.833 57.636 56.048 -0.408 0.000 1.332 48 H CB 0.154 29.674 29.762 -0.403 0.000 1.386 48 H HN 0.413 nan 8.280 nan 0.000 0.516 49 D N 0.060 120.252 120.400 -0.346 0.000 2.117 49 D HA -0.126 4.491 4.640 -0.038 0.000 0.197 49 D C 2.513 178.612 176.300 -0.334 0.000 0.987 49 D CA 1.031 54.838 54.000 -0.323 0.000 0.829 49 D CB -0.705 39.980 40.800 -0.191 0.000 0.961 49 D HN 0.365 nan 8.370 nan 0.000 0.460 50 c N 0.219 118.567 118.600 -0.418 0.000 2.425 50 c HA -0.122 4.425 4.570 -0.038 0.000 0.277 50 c C 3.024 176.981 174.090 -0.221 0.000 1.280 50 c CA -0.007 56.120 56.329 -0.336 0.000 1.744 50 c CB -0.972 41.317 42.510 -0.369 0.000 1.989 50 c HN 0.480 nan 8.230 nan 0.000 0.491 51 c N -0.080 118.370 118.600 -0.250 0.000 2.432 51 c HA -0.138 4.409 4.570 -0.038 0.000 0.277 51 c C 2.658 176.698 174.090 -0.085 0.000 1.249 51 c CA 1.031 57.245 56.329 -0.191 0.000 1.725 51 c CB -1.474 40.885 42.510 -0.251 0.000 2.028 51 c HN 0.650 nan 8.230 nan 0.000 0.477 52 Y N 1.101 121.194 120.300 -0.345 0.000 2.224 52 Y HA 0.007 4.526 4.550 -0.051 0.000 0.289 52 Y C 2.705 178.488 175.900 -0.194 0.000 1.146 52 Y CA 1.377 59.306 58.100 -0.284 0.000 1.182 52 Y CB -1.528 36.739 38.460 -0.322 0.000 0.983 52 Y HN 0.449 nan 8.280 nan 0.000 0.524 53 G N -0.335 108.449 108.800 -0.027 0.000 2.509 53 G HA2 -0.209 3.728 3.960 -0.038 0.000 0.218 53 G HA3 -0.209 3.728 3.960 -0.038 0.000 0.218 53 G C 1.472 176.334 174.900 -0.063 0.000 1.124 53 G CA 0.516 45.580 45.100 -0.060 0.000 0.776 53 G HN 0.311 nan 8.290 nan 0.000 0.547 54 N N 0.342 119.003 118.700 -0.065 0.000 2.512 54 N HA 0.020 4.737 4.740 -0.038 0.000 0.183 54 N C 0.725 176.202 175.510 -0.055 0.000 1.073 54 N CA 0.482 53.497 53.050 -0.060 0.000 0.911 54 N CB 0.120 38.569 38.487 -0.063 0.000 0.964 54 N HN 0.307 nan 8.380 nan 0.000 0.447 55 L N 1.503 122.690 121.223 -0.060 0.000 2.784 55 L HA 0.369 4.686 4.340 -0.038 0.000 0.241 55 L C -2.274 174.550 176.870 -0.077 0.000 1.352 55 L CA -1.486 53.311 54.840 -0.072 0.000 0.911 55 L CB 0.986 42.989 42.059 -0.094 0.000 1.227 55 L HN -0.200 nan 8.230 nan 0.000 0.501 68 P HA -0.058 nan 4.420 nan 0.000 0.222 68 P C 1.191 178.382 177.300 -0.182 0.000 1.147 68 P CA 1.095 63.928 63.100 -0.444 0.000 0.790 68 P CB 0.570 31.441 31.700 -1.381 0.000 0.780 69 K N -0.342 119.998 120.400 -0.100 0.000 2.097 69 K HA -0.045 4.252 4.320 -0.038 0.000 0.205 69 K C 2.055 178.677 176.600 0.037 0.000 1.050 69 K CA 1.900 58.206 56.287 0.032 0.000 0.938 69 K CB -0.222 32.309 32.500 0.051 0.000 0.718 69 K HN 0.252 nan 8.250 nan 0.000 0.442 70 S N -0.439 115.261 115.700 0.001 0.000 2.539 70 S HA 0.017 4.464 4.470 -0.038 0.000 0.226 70 S C 0.429 175.026 174.600 -0.005 0.000 1.054 70 S CA -0.386 57.817 58.200 0.006 0.000 0.910 70 S CB 0.155 63.357 63.200 0.003 0.000 0.818 70 S HN 0.032 nan 8.310 nan 0.000 0.490 71 D N 2.756 123.149 120.400 -0.012 0.000 2.371 71 D HA 0.205 4.822 4.640 -0.038 0.000 0.256 71 D C -0.256 176.045 176.300 0.002 0.000 1.193 71 D CA 0.109 54.108 54.000 -0.000 0.000 0.881 71 D CB 0.563 41.364 40.800 0.001 0.000 1.143 71 D HN 0.261 nan 8.370 nan 0.000 0.473 72 R N 3.122 123.606 120.500 -0.026 0.000 2.357 72 R HA 0.319 4.636 4.340 -0.038 0.000 0.296 72 R C -0.436 175.842 176.300 -0.037 0.000 1.052 72 R CA -0.589 55.445 56.100 -0.111 0.000 0.988 72 R CB 0.855 31.102 30.300 -0.088 0.000 1.025 72 R HN 0.469 nan 8.270 nan 0.000 0.469 73 Y N -0.803 119.545 120.300 0.079 0.000 2.630 73 Y HA 0.601 5.133 4.550 -0.030 0.000 0.337 73 Y C -0.606 175.369 175.900 0.125 0.000 1.051 73 Y CA -1.519 56.633 58.100 0.085 0.000 1.121 73 Y CB 0.963 39.474 38.460 0.085 0.000 1.299 73 Y HN 0.063 nan 8.280 nan 0.000 0.498 74 K N 1.485 122.101 120.400 0.360 0.000 2.207 74 K HA 0.403 4.700 4.320 -0.038 0.000 0.255 74 K C -1.568 175.269 176.600 0.395 0.000 0.941 74 K CA -0.659 55.782 56.287 0.256 0.000 0.825 74 K CB 1.994 34.561 32.500 0.112 0.000 1.119 74 K HN 0.967 nan 8.250 nan 0.000 0.430 75 Y N -1.008 119.405 120.300 0.189 0.000 2.597 75 Y HA 0.604 5.132 4.550 -0.037 0.000 0.340 75 Y C -0.753 175.202 175.900 0.091 0.000 1.097 75 Y CA -1.250 56.934 58.100 0.140 0.000 1.037 75 Y CB 1.489 40.054 38.460 0.175 0.000 1.305 75 Y HN 0.526 nan 8.280 nan 0.000 0.463 76 K N 1.042 121.531 120.400 0.148 0.000 2.378 76 K HA 0.714 5.011 4.320 -0.038 0.000 0.244 76 K C -1.171 175.522 176.600 0.155 0.000 1.039 76 K CA -1.354 54.956 56.287 0.038 0.000 0.863 76 K CB 2.030 34.545 32.500 0.024 0.000 1.326 76 K HN 0.614 nan 8.250 nan 0.000 0.460 77 R N 0.907 121.460 120.500 0.089 0.000 2.387 77 R HA 0.382 4.699 4.340 -0.038 0.000 0.314 77 R C -1.122 175.214 176.300 0.059 0.000 0.958 77 R CA -0.890 55.269 56.100 0.098 0.000 0.846 77 R CB 1.808 32.159 30.300 0.085 0.000 1.147 77 R HN 0.440 nan 8.270 nan 0.000 0.447 78 V N 5.406 125.353 119.914 0.055 0.000 2.293 78 V HA 0.177 4.274 4.120 -0.038 0.000 0.275 78 V C 0.578 176.691 176.094 0.032 0.000 1.021 78 V CA -0.679 61.644 62.300 0.037 0.000 0.815 78 V CB 0.450 32.292 31.823 0.032 0.000 1.025 78 V HN 0.829 nan 8.190 nan 0.000 0.448 79 N N 3.634 122.351 118.700 0.028 0.000 1.220 79 N HA -0.244 4.473 4.740 -0.038 0.000 0.114 79 N C 1.644 177.173 175.510 0.033 0.000 0.835 79 N CA 1.681 54.746 53.050 0.025 0.000 0.863 79 N CB -0.941 37.557 38.487 0.020 0.000 0.992 79 N HN 0.796 nan 8.380 nan 0.000 0.632 80 G N 0.442 109.260 108.800 0.031 0.000 2.606 80 G HA2 -0.047 3.890 3.960 -0.038 0.000 0.223 80 G HA3 -0.047 3.890 3.960 -0.038 0.000 0.223 80 G C 0.587 175.514 174.900 0.045 0.000 1.106 80 G CA 1.899 47.021 45.100 0.036 0.000 0.745 80 G HN 0.939 nan 8.290 nan 0.000 0.597 81 A N -0.241 122.604 122.820 0.041 0.000 2.363 81 A HA 0.601 4.898 4.320 -0.038 0.000 0.270 81 A C 0.135 177.757 177.584 0.063 0.000 1.121 81 A CA -0.558 51.502 52.037 0.038 0.000 0.800 81 A CB 0.371 19.386 19.000 0.026 0.000 1.052 81 A HN 0.261 nan 8.150 nan 0.000 0.493 82 I N 2.440 123.042 120.570 0.055 0.000 2.471 82 I HA 0.204 4.351 4.170 -0.038 0.000 0.286 82 I C -0.526 175.632 176.117 0.068 0.000 1.079 82 I CA 0.027 61.378 61.300 0.085 0.000 1.398 82 I CB 1.091 39.079 38.000 -0.020 0.000 1.403 82 I HN 0.257 nan 8.210 nan 0.000 0.530 83 V N 6.435 126.425 119.914 0.127 0.000 2.376 83 V HA 0.190 4.288 4.120 -0.038 0.000 0.287 83 V C -0.132 176.039 176.094 0.130 0.000 1.015 83 V CA -0.713 61.641 62.300 0.089 0.000 0.834 83 V CB 1.330 33.197 31.823 0.073 0.000 1.001 83 V HN 0.827 nan 8.190 nan 0.000 0.428 84 c N 4.750 123.391 118.600 0.068 0.000 2.648 84 c HA 0.262 4.809 4.570 -0.038 0.000 0.415 84 c C 0.939 175.077 174.090 0.080 0.000 1.366 84 c CA -0.409 55.965 56.329 0.075 0.000 1.756 84 c CB -0.930 41.555 42.510 -0.043 0.000 2.549 84 c HN 0.812 nan 8.230 nan 0.000 0.597 85 E N 1.448 121.720 120.200 0.120 0.000 2.283 85 E HA 0.283 4.610 4.350 -0.038 0.000 0.267 85 E C -0.068 176.574 176.600 0.070 0.000 1.045 85 E CA -0.569 55.882 56.400 0.084 0.000 0.884 85 E CB 1.137 30.889 29.700 0.086 0.000 1.106 85 E HN 0.561 nan 8.360 nan 0.000 0.408 89 T N -0.762 113.810 114.554 0.030 0.000 2.766 89 T HA 0.449 4.776 4.350 -0.038 0.000 0.295 89 T C 1.548 176.252 174.700 0.008 0.000 1.024 89 T CA 0.986 63.095 62.100 0.015 0.000 1.018 89 T CB 1.200 70.076 68.868 0.013 0.000 1.002 89 T HN 0.515 nan 8.240 nan 0.000 0.532 90 S N -0.001 115.697 115.700 -0.003 0.000 2.359 90 S HA -0.142 4.305 4.470 -0.038 0.000 0.224 90 S C 2.276 176.864 174.600 -0.020 0.000 1.035 90 S CA 1.279 59.471 58.200 -0.013 0.000 1.018 90 S CB -0.887 62.303 63.200 -0.017 0.000 0.876 90 S HN 0.831 nan 8.310 nan 0.000 0.448 91 c N 1.513 120.101 118.600 -0.019 0.000 2.432 91 c HA -0.079 4.468 4.570 -0.038 0.000 0.277 91 c C 2.653 176.733 174.090 -0.017 0.000 1.249 91 c CA 0.711 57.021 56.329 -0.030 0.000 1.725 91 c CB -1.277 41.214 42.510 -0.032 0.000 2.028 91 c HN 0.638 nan 8.230 nan 0.000 0.477 92 E N 0.730 120.943 120.200 0.021 0.000 2.077 92 E HA -0.167 4.160 4.350 -0.038 0.000 0.193 92 E C 1.863 178.474 176.600 0.017 0.000 0.989 92 E CA 1.117 57.567 56.400 0.082 0.000 0.800 92 E CB -0.185 29.591 29.700 0.126 0.000 0.746 92 E HN 0.602 nan 8.360 nan 0.000 0.452 93 N N 0.853 119.547 118.700 -0.009 0.000 2.120 93 N HA -0.147 4.570 4.740 -0.038 0.000 0.188 93 N C 1.708 177.157 175.510 -0.103 0.000 1.024 93 N CA 1.149 54.168 53.050 -0.051 0.000 0.852 93 N CB -0.212 38.257 38.487 -0.030 0.000 1.003 93 N HN 0.150 nan 8.380 nan 0.000 0.424 94 R N 0.394 120.844 120.500 -0.083 0.000 2.073 94 R HA 0.150 4.467 4.340 -0.038 0.000 0.229 94 R C 2.328 178.558 176.300 -0.117 0.000 1.120 94 R CA 0.613 56.658 56.100 -0.092 0.000 0.967 94 R CB -0.270 29.988 30.300 -0.070 0.000 0.862 94 R HN 0.208 nan 8.270 nan 0.000 0.436 95 I N 0.214 120.713 120.570 -0.118 0.000 2.163 95 I HA -0.384 3.763 4.170 -0.038 0.000 0.243 95 I C 2.719 178.664 176.117 -0.287 0.000 1.085 95 I CA 1.063 62.295 61.300 -0.114 0.000 1.347 95 I CB -0.400 37.575 38.000 -0.041 0.000 1.044 95 I HN 0.327 nan 8.210 nan 0.000 0.408 96 c N 1.180 119.430 118.600 -0.583 0.000 2.413 96 c HA -0.154 4.393 4.570 -0.038 0.000 0.276 96 c C 2.840 176.638 174.090 -0.487 0.000 1.248 96 c CA 1.150 56.873 56.329 -1.010 0.000 1.742 96 c CB -0.968 40.991 42.510 -0.918 0.000 2.017 96 c HN 0.445 nan 8.230 nan 0.000 0.481 97 E N -0.117 119.909 120.200 -0.290 0.000 2.110 97 E HA -0.161 4.166 4.350 -0.038 0.000 0.193 97 E C 2.275 178.772 176.600 -0.171 0.000 0.988 97 E CA 1.498 57.783 56.400 -0.192 0.000 0.804 97 E CB -0.702 28.918 29.700 -0.133 0.000 0.745 97 E HN 0.762 nan 8.360 nan 0.000 0.458 98 c N 1.280 119.787 118.600 -0.155 0.000 2.432 98 c HA -0.135 4.412 4.570 -0.038 0.000 0.277 98 c C 2.295 176.308 174.090 -0.128 0.000 1.249 98 c CA 0.733 56.982 56.329 -0.134 0.000 1.725 98 c CB -0.775 41.666 42.510 -0.115 0.000 2.028 98 c HN 0.390 nan 8.230 nan 0.000 0.477 99 D N 0.470 120.758 120.400 -0.187 0.000 2.117 99 D HA -0.114 4.503 4.640 -0.038 0.000 0.198 99 D C 2.147 178.367 176.300 -0.133 0.000 0.982 99 D CA 1.022 54.853 54.000 -0.281 0.000 0.828 99 D CB -0.489 40.220 40.800 -0.152 0.000 0.967 99 D HN 0.533 nan 8.370 nan 0.000 0.464 100 K N 0.784 121.072 120.400 -0.187 0.000 2.032 100 K HA -0.164 4.133 4.320 -0.038 0.000 0.209 100 K C 1.986 178.499 176.600 -0.145 0.000 1.048 100 K CA 1.568 57.753 56.287 -0.170 0.000 0.927 100 K CB -0.112 32.275 32.500 -0.187 0.000 0.712 100 K HN 0.041 nan 8.250 nan 0.000 0.441 101 A N 0.903 123.632 122.820 -0.152 0.000 1.902 101 A HA -0.089 4.208 4.320 -0.038 0.000 0.217 101 A C 2.338 179.788 177.584 -0.224 0.000 1.181 101 A CA 1.904 53.849 52.037 -0.153 0.000 0.623 101 A CB -0.813 18.107 19.000 -0.133 0.000 0.818 101 A HN 0.532 nan 8.150 nan 0.000 0.443 102 A N -0.279 122.369 122.820 -0.286 0.000 1.930 102 A HA 0.230 4.527 4.320 -0.038 0.000 0.217 102 A C 2.486 179.625 177.584 -0.740 0.000 1.175 102 A CA 1.881 53.569 52.037 -0.582 0.000 0.627 102 A CB -0.930 17.670 19.000 -0.667 0.000 0.815 102 A HN 0.995 nan 8.150 nan 0.000 0.443 103 A N 0.071 122.710 122.820 -0.301 0.000 1.877 103 A HA -0.076 4.221 4.320 -0.038 0.000 0.216 103 A C 2.110 179.614 177.584 -0.133 0.000 1.186 103 A CA 1.499 53.438 52.037 -0.164 0.000 0.620 103 A CB -0.615 18.363 19.000 -0.038 0.000 0.822 103 A HN 0.480 nan 8.150 nan 0.000 0.443 104 I N -0.882 119.609 120.570 -0.131 0.000 2.208 104 I HA -0.321 3.826 4.170 -0.038 0.000 0.245 104 I C 2.702 178.768 176.117 -0.085 0.000 1.097 104 I CA 1.335 62.585 61.300 -0.083 0.000 1.363 104 I CB -0.426 37.527 38.000 -0.078 0.000 1.051 104 I HN 0.556 nan 8.210 nan 0.000 0.413 105 c N 0.819 119.317 118.600 -0.170 0.000 2.413 105 c HA -0.217 4.330 4.570 -0.038 0.000 0.276 105 c C 2.801 176.877 174.090 -0.023 0.000 1.248 105 c CA 0.735 56.980 56.329 -0.140 0.000 1.742 105 c CB -1.096 41.272 42.510 -0.237 0.000 2.017 105 c HN 0.426 nan 8.230 nan 0.000 0.481 106 F N 1.350 121.240 119.950 -0.100 0.000 2.134 106 F HA -0.009 4.499 4.527 -0.032 0.000 0.299 106 F C 2.514 178.293 175.800 -0.035 0.000 1.097 106 F CA 1.810 59.740 58.000 -0.116 0.000 1.264 106 F CB -1.290 37.473 39.000 -0.395 0.000 1.001 106 F HN 0.186 nan 8.300 nan 0.000 0.479 107 R N 0.850 121.435 120.500 0.142 0.000 2.081 107 R HA -0.196 4.121 4.340 -0.038 0.000 0.235 107 R C 2.098 178.443 176.300 0.076 0.000 1.131 107 R CA 1.704 57.855 56.100 0.085 0.000 0.960 107 R CB -0.809 29.516 30.300 0.042 0.000 0.856 107 R HN 0.383 nan 8.270 nan 0.000 0.436 108 Q N -0.547 119.290 119.800 0.062 0.000 2.364 108 Q HA -0.017 4.300 4.340 -0.038 0.000 0.207 108 Q C 0.309 176.354 176.000 0.074 0.000 0.970 108 Q CA 1.285 57.119 55.803 0.051 0.000 0.888 108 Q CB 0.214 28.967 28.738 0.026 0.000 0.951 108 Q HN 0.373 nan 8.270 nan 0.000 0.469 109 N N -0.533 118.237 118.700 0.116 0.000 2.200 109 N HA 0.099 4.816 4.740 -0.038 0.000 0.224 109 N C 0.774 176.388 175.510 0.173 0.000 1.179 109 N CA -0.009 53.124 53.050 0.139 0.000 0.877 109 N CB 0.568 39.151 38.487 0.159 0.000 1.072 109 N HN 0.268 nan 8.380 nan 0.000 0.519 110 L N 1.217 122.531 121.223 0.151 0.000 2.131 110 L HA -0.180 4.137 4.340 -0.038 0.000 0.210 110 L C 1.975 178.930 176.870 0.142 0.000 1.092 110 L CA 1.285 56.212 54.840 0.146 0.000 0.759 110 L CB -0.367 41.738 42.059 0.077 0.000 0.903 110 L HN 0.358 nan 8.230 nan 0.000 0.435 111 N N -1.233 117.533 118.700 0.110 0.000 2.443 111 N HA -0.183 4.534 4.740 -0.038 0.000 0.184 111 N C 1.189 176.765 175.510 0.111 0.000 1.037 111 N CA 1.390 54.495 53.050 0.093 0.000 0.896 111 N CB -0.185 38.342 38.487 0.068 0.000 0.959 111 N HN 0.313 nan 8.380 nan 0.000 0.442 112 T N -4.539 110.102 114.554 0.145 0.000 3.085 112 T HA 0.058 4.385 4.350 -0.038 0.000 0.264 112 T C -0.025 174.799 174.700 0.207 0.000 1.019 112 T CA -0.795 61.395 62.100 0.150 0.000 0.910 112 T CB -0.548 68.398 68.868 0.130 0.000 1.059 112 T HN 0.310 nan 8.240 nan 0.000 0.542 113 Y N 2.330 122.694 120.300 0.107 0.000 2.346 113 Y HA 0.547 5.073 4.550 -0.039 0.000 0.330 113 Y C -0.072 175.933 175.900 0.174 0.000 1.178 113 Y CA -0.751 57.428 58.100 0.133 0.000 1.331 113 Y CB 0.990 39.451 38.460 0.002 0.000 1.253 113 Y HN 0.153 nan 8.280 nan 0.000 0.529 114 S N 5.330 120.986 115.700 -0.073 0.000 2.647 114 S HA 0.314 4.761 4.470 -0.038 0.000 0.300 114 S C 0.305 174.796 174.600 -0.182 0.000 1.129 114 S CA -0.868 57.298 58.200 -0.055 0.000 1.029 114 S CB 1.037 64.163 63.200 -0.124 0.000 1.007 114 S HN 0.907 nan 8.310 nan 0.000 0.484 115 K N 2.836 123.222 120.400 -0.023 0.000 2.280 115 K HA -0.111 4.186 4.320 -0.038 0.000 0.202 115 K C 1.909 178.428 176.600 -0.135 0.000 1.047 115 K CA 1.274 57.565 56.287 0.007 0.000 0.942 115 K CB -0.052 32.489 32.500 0.069 0.000 0.739 115 K HN 0.723 nan 8.250 nan 0.000 0.457 116 K N -0.226 120.010 120.400 -0.273 0.000 2.360 116 K HA -0.156 4.142 4.320 -0.038 0.000 0.201 116 K C 0.788 177.160 176.600 -0.381 0.000 1.046 116 K CA 1.320 57.402 56.287 -0.341 0.000 0.945 116 K CB -0.083 32.148 32.500 -0.448 0.000 0.750 116 K HN 0.108 nan 8.250 nan 0.000 0.464 117 Y N 1.081 121.159 120.300 -0.370 0.000 2.457 117 Y HA 0.310 4.838 4.550 -0.037 0.000 0.263 117 Y C 0.704 176.260 175.900 -0.573 0.000 1.164 117 Y CA -0.524 57.192 58.100 -0.640 0.000 1.274 117 Y CB -0.094 37.583 38.460 -1.305 0.000 1.097 117 Y HN -0.049 nan 8.280 nan 0.000 0.523 118 M N 0.524 120.012 119.600 -0.187 0.000 2.245 118 M HA 0.065 4.522 4.480 -0.038 0.000 0.344 118 M C 0.560 176.886 176.300 0.044 0.000 1.170 118 M CA 0.390 55.691 55.300 0.001 0.000 1.135 118 M CB 0.385 33.026 32.600 0.069 0.000 1.574 118 M HN 0.180 nan 8.290 nan 0.000 0.452 119 L N 1.751 123.018 121.223 0.074 0.000 3.717 119 L HA -0.275 4.042 4.340 -0.038 0.000 0.414 119 L C -0.498 176.418 176.870 0.078 0.000 1.228 119 L CA -0.020 54.855 54.840 0.059 0.000 0.918 119 L CB -2.137 39.937 42.059 0.025 0.000 1.865 119 L HN 0.623 nan 8.230 nan 0.000 0.922 120 Y N 3.670 123.952 120.300 -0.029 0.000 2.632 120 Y HA 0.206 4.734 4.550 -0.038 0.000 0.329 120 Y C -1.104 174.794 175.900 -0.004 0.000 1.174 120 Y CA -1.839 56.245 58.100 -0.027 0.000 1.469 120 Y CB 0.548 38.978 38.460 -0.049 0.000 1.242 120 Y HN 0.023 nan 8.280 nan 0.000 0.540 121 P HA 0.017 nan 4.420 nan 0.000 0.271 121 P C -0.516 176.681 177.300 -0.171 0.000 1.216 121 P CA -0.138 62.852 63.100 -0.184 0.000 0.771 121 P CB 0.889 32.566 31.700 -0.038 0.000 0.864 125 L N 1.331 122.058 121.223 -0.826 0.000 2.599 125 L HA 0.225 4.542 4.340 -0.038 0.000 0.230 125 L C -0.188 176.603 176.870 -0.132 0.000 1.141 125 L CA 0.299 54.754 54.840 -0.641 0.000 0.877 125 L CB -0.061 41.518 42.059 -0.799 0.000 1.009 125 L HN 0.330 nan 8.230 nan 0.000 0.447 126 c N 1.094 119.658 118.600 -0.059 0.000 2.317 126 c HA 0.453 5.000 4.570 -0.038 0.000 0.306 126 c C 0.336 174.438 174.090 0.020 0.000 1.087 126 c CA -1.004 55.337 56.329 0.021 0.000 1.529 126 c CB -0.044 42.480 42.510 0.025 0.000 1.880 126 c HN 0.107 nan 8.230 nan 0.000 0.417 127 K N 1.387 121.803 120.400 0.027 0.000 2.375 127 K HA 0.756 5.053 4.320 -0.038 0.000 0.249 127 K C -0.012 176.621 176.600 0.054 0.000 0.942 127 K CA 0.166 56.478 56.287 0.042 0.000 0.806 127 K CB 2.133 34.655 32.500 0.038 0.000 1.227 127 K HN 1.013 nan 8.250 nan 0.000 0.430 128 G N 2.084 110.921 108.800 0.062 0.000 2.785 128 G HA2 -0.159 3.778 3.960 -0.038 0.000 0.686 128 G HA3 -0.159 3.778 3.960 -0.038 0.000 0.686 128 G C -1.097 173.862 174.900 0.099 0.000 1.155 128 G CA -0.812 44.328 45.100 0.067 0.000 0.760 128 G HN 0.516 nan 8.290 nan 0.000 0.624 129 E N -0.272 119.985 120.200 0.094 0.000 2.283 129 E HA 0.542 4.869 4.350 -0.038 0.000 0.278 129 E C 0.123 176.799 176.600 0.126 0.000 1.027 129 E CA -0.499 55.977 56.400 0.128 0.000 0.843 129 E CB 1.839 31.596 29.700 0.096 0.000 1.062 129 E HN 0.503 nan 8.360 nan 0.000 0.401 130 L N 3.549 124.889 121.223 0.195 0.000 2.325 130 L HA 0.362 4.679 4.340 -0.038 0.000 0.281 130 L C -0.427 176.595 176.870 0.252 0.000 1.004 130 L CA -0.490 54.431 54.840 0.135 0.000 0.823 130 L CB 0.781 42.827 42.059 -0.021 0.000 1.236 130 L HN 0.415 nan 8.230 nan 0.000 0.415 133 c N 0.000 118.681 118.600 0.136 0.000 2.653 133 c HA 0.000 4.547 4.570 -0.038 0.000 0.325 133 c CA 0.000 56.370 56.329 0.068 0.000 1.963 133 c CB 0.000 42.451 42.510 -0.099 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568