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 1rfx_1_B DATA FIRST_RESID 6 DATA SEQUENCE CPIDEAIDKK IKQDFNSLFP NAIKNIGLNc WTVSSRGKLA ScPEGTAVLS DATA SEQUENCE cScGSAcGSW DIREEKVcHc QcARIDWTAA RccKLQVAS 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 174.987 174.990 -0.005 0.000 1.270 6 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 6 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 7 P HA -0.108 nan 4.420 nan 0.000 0.216 7 P C 1.435 178.730 177.300 -0.009 0.000 1.150 7 P CA 1.509 64.605 63.100 -0.007 0.000 0.837 7 P CB 0.488 32.184 31.700 -0.005 0.000 0.786 8 I N -0.041 120.523 120.570 -0.009 0.000 2.193 8 I HA -0.197 3.966 4.170 -0.011 0.000 0.240 8 I C 1.939 178.048 176.117 -0.014 0.000 1.084 8 I CA 1.582 62.875 61.300 -0.011 0.000 1.365 8 I CB -0.929 37.065 38.000 -0.010 0.000 1.064 8 I HN -0.142 nan 8.210 nan 0.000 0.410 9 D N 0.743 121.136 120.400 -0.012 0.000 2.133 9 D HA -0.267 4.367 4.640 -0.011 0.000 0.195 9 D C 2.046 178.336 176.300 -0.017 0.000 0.997 9 D CA 1.464 55.456 54.000 -0.014 0.000 0.840 9 D CB -0.100 40.695 40.800 -0.009 0.000 0.947 9 D HN 0.336 nan 8.370 nan 0.000 0.452 10 E N -0.235 119.957 120.200 -0.014 0.000 2.077 10 E HA -0.158 4.186 4.350 -0.011 0.000 0.193 10 E C 2.011 178.599 176.600 -0.020 0.000 0.989 10 E CA 1.050 57.442 56.400 -0.014 0.000 0.800 10 E CB -0.057 29.637 29.700 -0.010 0.000 0.746 10 E HN 0.265 nan 8.360 nan 0.000 0.452 11 A N 0.538 123.346 122.820 -0.020 0.000 1.930 11 A HA -0.140 4.174 4.320 -0.011 0.000 0.217 11 A C 2.119 179.682 177.584 -0.035 0.000 1.175 11 A CA 1.110 53.133 52.037 -0.024 0.000 0.627 11 A CB -0.486 18.503 19.000 -0.020 0.000 0.815 11 A HN 0.297 nan 8.150 nan 0.000 0.443 12 I N -0.489 120.059 120.570 -0.037 0.000 2.252 12 I HA -0.209 3.954 4.170 -0.011 0.000 0.245 12 I C 2.261 178.334 176.117 -0.073 0.000 1.102 12 I CA 1.670 62.939 61.300 -0.052 0.000 1.385 12 I CB -0.332 37.642 38.000 -0.043 0.000 1.064 12 I HN 0.361 nan 8.210 nan 0.000 0.414 13 D N 1.194 121.559 120.400 -0.058 0.000 2.116 13 D HA -0.287 4.347 4.640 -0.011 0.000 0.193 13 D C 2.162 178.417 176.300 -0.075 0.000 0.998 13 D CA 1.626 55.588 54.000 -0.064 0.000 0.836 13 D CB -0.018 40.761 40.800 -0.034 0.000 0.951 13 D HN 0.109 nan 8.370 nan 0.000 0.449 14 K N -0.102 120.266 120.400 -0.054 0.000 2.057 14 K HA -0.237 4.076 4.320 -0.011 0.000 0.207 14 K C 2.041 178.600 176.600 -0.067 0.000 1.049 14 K CA 1.449 57.709 56.287 -0.046 0.000 0.931 14 K CB -0.092 32.390 32.500 -0.030 0.000 0.714 14 K HN -0.082 nan 8.250 nan 0.000 0.440 15 K N 1.196 121.548 120.400 -0.079 0.000 2.057 15 K HA -0.075 4.239 4.320 -0.011 0.000 0.207 15 K C 1.797 178.298 176.600 -0.165 0.000 1.049 15 K CA 1.495 57.726 56.287 -0.094 0.000 0.931 15 K CB -0.284 32.168 32.500 -0.080 0.000 0.714 15 K HN 0.237 nan 8.250 nan 0.000 0.440 16 I N 0.684 121.107 120.570 -0.245 0.000 2.127 16 I HA -0.343 3.820 4.170 -0.011 0.000 0.241 16 I C 2.177 177.951 176.117 -0.572 0.000 1.075 16 I CA 1.618 62.610 61.300 -0.514 0.000 1.334 16 I CB -0.245 37.439 38.000 -0.527 0.000 1.040 16 I HN 0.173 nan 8.210 nan 0.000 0.405 17 K N 0.300 120.536 120.400 -0.274 0.000 2.057 17 K HA -0.225 4.089 4.320 -0.011 0.000 0.207 17 K C 2.187 178.787 176.600 0.001 0.000 1.049 17 K CA 1.422 57.663 56.287 -0.077 0.000 0.931 17 K CB -0.183 32.311 32.500 -0.009 0.000 0.714 17 K HN 0.387 nan 8.250 nan 0.000 0.440 18 Q N 0.677 120.456 119.800 -0.035 0.000 2.061 18 Q HA -0.194 4.139 4.340 -0.011 0.000 0.204 18 Q C 1.653 177.667 176.000 0.024 0.000 0.984 18 Q CA 1.683 57.487 55.803 0.002 0.000 0.846 18 Q CB -0.067 28.661 28.738 -0.016 0.000 0.902 18 Q HN 0.269 nan 8.270 nan 0.000 0.421 19 D N 0.048 120.434 120.400 -0.023 0.000 2.097 19 D HA -0.120 4.513 4.640 -0.011 0.000 0.195 19 D C 1.556 177.965 176.300 0.183 0.000 0.989 19 D CA 1.032 55.051 54.000 0.031 0.000 0.827 19 D CB -0.294 40.487 40.800 -0.033 0.000 0.966 19 D HN 0.221 nan 8.370 nan 0.000 0.456 20 F N 0.732 120.675 119.950 -0.013 0.000 2.216 20 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 20 F C 2.099 177.981 175.800 0.137 0.000 1.085 20 F CA 0.436 58.428 58.000 -0.014 0.000 1.326 20 F CB -0.275 38.782 39.000 0.095 0.000 1.027 20 F HN 0.003 nan 8.300 nan 0.000 0.497 21 N N -0.043 118.847 118.700 0.318 0.000 2.272 21 N HA -0.181 4.552 4.740 -0.011 0.000 0.185 21 N C 1.828 177.437 175.510 0.166 0.000 1.014 21 N CA 1.394 54.578 53.050 0.223 0.000 0.870 21 N CB -0.089 38.481 38.487 0.140 0.000 0.975 21 N HN 0.237 nan 8.380 nan 0.000 0.433 22 S N 0.262 116.042 115.700 0.133 0.000 2.427 22 S HA 0.105 4.569 4.470 -0.011 0.000 0.224 22 S C 1.873 176.517 174.600 0.074 0.000 1.047 22 S CA -0.000 58.253 58.200 0.088 0.000 0.953 22 S CB -0.358 62.878 63.200 0.060 0.000 0.824 22 S HN 0.143 nan 8.310 nan 0.000 0.502 23 L N -0.165 121.090 121.223 0.053 0.000 2.093 23 L HA 0.074 4.408 4.340 -0.011 0.000 0.208 23 L C 2.434 179.262 176.870 -0.070 0.000 1.085 23 L CA 1.348 56.162 54.840 -0.044 0.000 0.755 23 L CB -0.573 41.416 42.059 -0.118 0.000 0.904 23 L HN 0.241 nan 8.230 nan 0.000 0.435 24 F N 0.161 120.104 119.950 -0.012 0.000 2.051 24 F HA -0.139 4.383 4.527 -0.008 0.000 0.296 24 F C -0.025 175.762 175.800 -0.022 0.000 1.122 24 F CA 1.298 59.271 58.000 -0.046 0.000 1.201 24 F CB -1.482 37.489 39.000 -0.048 0.000 0.978 24 F HN 0.083 nan 8.300 nan 0.000 0.472 25 P HA -0.177 nan 4.420 nan 0.000 0.215 25 P C 0.912 178.258 177.300 0.076 0.000 1.157 25 P CA 1.643 64.809 63.100 0.111 0.000 0.874 25 P CB -0.124 31.628 31.700 0.086 0.000 0.790 26 N N -0.564 118.174 118.700 0.062 0.000 2.166 26 N HA -0.113 4.620 4.740 -0.011 0.000 0.186 26 N C 1.721 177.249 175.510 0.031 0.000 1.019 26 N CA 1.583 54.655 53.050 0.037 0.000 0.856 26 N CB -0.690 37.812 38.487 0.024 0.000 0.993 26 N HN 0.094 nan 8.380 nan 0.000 0.426 27 A N 1.276 124.115 122.820 0.032 0.000 1.897 27 A HA 0.005 4.319 4.320 -0.011 0.000 0.215 27 A C 2.321 179.931 177.584 0.044 0.000 1.181 27 A CA 0.677 52.727 52.037 0.023 0.000 0.620 27 A CB -0.529 18.469 19.000 -0.004 0.000 0.821 27 A HN 0.151 nan 8.150 nan 0.000 0.443 28 I N 0.438 121.052 120.570 0.072 0.000 2.286 28 I HA -0.294 3.869 4.170 -0.011 0.000 0.248 28 I C 2.445 178.585 176.117 0.038 0.000 1.115 28 I CA 1.885 63.221 61.300 0.061 0.000 1.392 28 I CB -0.184 37.856 38.000 0.067 0.000 1.065 28 I HN 0.492 nan 8.210 nan 0.000 0.418 29 K N 0.157 120.578 120.400 0.035 0.000 2.362 29 K HA -0.082 4.232 4.320 -0.011 0.000 0.200 29 K C 1.264 177.876 176.600 0.022 0.000 1.046 29 K CA 1.243 57.545 56.287 0.025 0.000 0.952 29 K CB -0.241 32.274 32.500 0.024 0.000 0.753 29 K HN 0.230 nan 8.250 nan 0.000 0.466 30 N N 0.871 119.584 118.700 0.022 0.000 2.336 30 N HA 0.145 4.878 4.740 -0.011 0.000 0.189 30 N C 0.008 175.530 175.510 0.019 0.000 1.113 30 N CA 0.142 53.203 53.050 0.018 0.000 0.858 30 N CB 0.166 38.661 38.487 0.014 0.000 0.970 30 N HN 0.239 nan 8.380 nan 0.000 0.471 31 I N 0.713 121.296 120.570 0.022 0.000 2.588 31 I HA 0.133 4.296 4.170 -0.011 0.000 0.283 31 I C 1.208 177.338 176.117 0.023 0.000 1.119 31 I CA -0.157 61.157 61.300 0.023 0.000 1.419 31 I CB 0.783 38.798 38.000 0.024 0.000 1.394 31 I HN -0.046 nan 8.210 nan 0.000 0.562 32 G N 5.603 114.419 108.800 0.027 0.000 2.788 32 G HA2 0.657 4.611 3.960 -0.011 0.000 0.293 32 G HA3 0.657 4.611 3.960 -0.011 0.000 0.293 32 G C -1.651 173.270 174.900 0.035 0.000 1.305 32 G CA -0.574 44.543 45.100 0.029 0.000 1.005 32 G HN 0.370 nan 8.290 nan 0.000 0.496 33 L N 0.646 121.891 121.223 0.036 0.000 2.325 33 L HA 0.603 4.936 4.340 -0.011 0.000 0.281 33 L C -0.879 176.028 176.870 0.061 0.000 1.004 33 L CA -0.987 53.876 54.840 0.038 0.000 0.823 33 L CB 1.598 43.669 42.059 0.021 0.000 1.236 33 L HN 0.459 nan 8.230 nan 0.000 0.415 34 N N 3.836 122.595 118.700 0.097 0.000 2.443 34 N HA 0.519 5.253 4.740 -0.011 0.000 0.269 34 N C -1.676 173.955 175.510 0.202 0.000 0.985 34 N CA -0.190 52.969 53.050 0.183 0.000 0.921 34 N CB 1.035 39.673 38.487 0.251 0.000 1.195 34 N HN 0.602 nan 8.380 nan 0.000 0.492 35 c N 3.565 122.274 118.600 0.182 0.000 2.498 35 c HA 0.798 5.361 4.570 -0.011 0.000 0.316 35 c C -0.831 173.385 174.090 0.211 0.000 1.209 35 c CA -0.834 55.506 56.329 0.018 0.000 1.518 35 c CB -0.582 41.902 42.510 -0.044 0.000 2.147 35 c HN 0.887 nan 8.230 nan 0.000 0.483 36 W N 0.583 121.872 121.300 -0.019 0.000 3.038 36 W HA 0.755 5.408 4.660 -0.011 0.000 0.347 36 W C -1.064 175.437 176.519 -0.031 0.000 1.219 36 W CA -0.714 56.616 57.345 -0.025 0.000 1.142 36 W CB 0.477 29.923 29.460 -0.024 0.000 1.484 36 W HN 0.387 nan 8.180 nan 0.000 0.586 37 T N 1.881 116.537 114.554 0.170 0.000 2.807 37 T HA 0.527 4.871 4.350 -0.011 0.000 0.279 37 T C -1.146 173.639 174.700 0.141 0.000 0.993 37 T CA -0.506 61.620 62.100 0.042 0.000 0.970 37 T CB 1.436 70.304 68.868 0.000 0.000 0.950 37 T HN 0.375 nan 8.240 nan 0.000 0.441 38 V N 4.071 124.036 119.914 0.085 0.000 2.347 38 V HA 0.591 4.704 4.120 -0.011 0.000 0.280 38 V C 0.263 176.379 176.094 0.037 0.000 1.021 38 V CA -0.695 61.666 62.300 0.100 0.000 0.847 38 V CB 1.342 33.242 31.823 0.129 0.000 0.990 38 V HN 1.037 nan 8.190 nan 0.000 0.444 39 S N 3.929 119.639 115.700 0.016 0.000 2.578 39 S HA 0.883 5.347 4.470 -0.011 0.000 0.301 39 S C -0.483 174.136 174.600 0.032 0.000 1.091 39 S CA -0.600 57.605 58.200 0.009 0.000 1.032 39 S CB 2.081 65.217 63.200 -0.107 0.000 1.064 39 S HN 0.581 nan 8.310 nan 0.000 0.508 40 S N 0.717 116.468 115.700 0.085 0.000 2.541 40 S HA 0.498 4.962 4.470 -0.011 0.000 0.271 40 S C -0.744 173.941 174.600 0.142 0.000 1.133 40 S CA -0.992 57.260 58.200 0.087 0.000 0.876 40 S CB 1.347 64.593 63.200 0.075 0.000 1.105 40 S HN 0.775 nan 8.310 nan 0.000 0.470 41 R N 1.046 121.616 120.500 0.116 0.000 2.679 41 R HA 0.509 4.842 4.340 -0.011 0.000 0.268 41 R C 1.094 177.462 176.300 0.113 0.000 1.044 41 R CA 1.189 57.370 56.100 0.135 0.000 1.105 41 R CB -0.011 30.344 30.300 0.092 0.000 0.989 41 R HN 1.047 nan 8.270 nan 0.000 0.447 42 G N 1.503 110.368 108.800 0.108 0.000 2.545 42 G HA2 -0.307 3.647 3.960 -0.011 0.000 0.216 42 G HA3 -0.307 3.647 3.960 -0.011 0.000 0.216 42 G C 0.006 174.951 174.900 0.074 0.000 1.314 42 G CA 0.110 45.256 45.100 0.076 0.000 0.906 42 G HN 0.685 nan 8.290 nan 0.000 0.563 43 K N -0.591 119.858 120.400 0.082 0.000 2.358 43 K HA 0.524 4.838 4.320 -0.011 0.000 0.197 43 K C 0.593 177.288 176.600 0.159 0.000 1.025 43 K CA 0.060 56.408 56.287 0.102 0.000 1.104 43 K CB 0.306 32.895 32.500 0.149 0.000 0.855 43 K HN 0.460 nan 8.250 nan 0.000 0.531 44 L N 1.285 122.583 121.223 0.125 0.000 2.381 44 L HA 0.675 5.009 4.340 -0.011 0.000 0.268 44 L C -1.078 175.841 176.870 0.082 0.000 0.997 44 L CA -1.163 53.744 54.840 0.113 0.000 0.818 44 L CB 2.225 44.335 42.059 0.085 0.000 1.310 44 L HN 0.069 nan 8.230 nan 0.000 0.416 45 A N 1.420 124.278 122.820 0.064 0.000 2.381 45 A HA 0.785 5.098 4.320 -0.011 0.000 0.299 45 A C -0.929 176.673 177.584 0.030 0.000 1.049 45 A CA -0.421 51.644 52.037 0.048 0.000 0.715 45 A CB 1.708 20.733 19.000 0.042 0.000 1.222 45 A HN 0.541 nan 8.150 nan 0.000 0.428 46 S N 0.774 116.496 115.700 0.036 0.000 2.451 46 S HA 0.444 4.907 4.470 -0.011 0.000 0.301 46 S C -0.097 174.525 174.600 0.037 0.000 1.116 46 S CA -0.419 57.800 58.200 0.031 0.000 1.093 46 S CB 0.917 64.138 63.200 0.036 0.000 1.017 46 S HN 0.794 nan 8.310 nan 0.000 0.482 47 c N 5.002 123.610 118.600 0.013 0.000 2.605 47 c HA 0.386 4.950 4.570 -0.011 0.000 0.404 47 c C -1.866 172.268 174.090 0.073 0.000 1.284 47 c CA -1.210 55.127 56.329 0.013 0.000 2.199 47 c CB -0.293 42.176 42.510 -0.069 0.000 2.647 47 c HN 0.596 nan 8.230 nan 0.000 0.604 48 P HA 0.077 nan 4.420 nan 0.000 0.269 48 P C -0.333 177.041 177.300 0.123 0.000 1.215 48 P CA 0.027 63.230 63.100 0.172 0.000 0.780 48 P CB 0.295 32.173 31.700 0.297 0.000 0.898 49 E N 0.731 120.986 120.200 0.090 0.000 2.529 49 E HA 0.137 4.481 4.350 -0.011 0.000 0.259 49 E C 1.065 177.719 176.600 0.090 0.000 0.966 49 E CA 1.134 57.576 56.400 0.069 0.000 0.937 49 E CB -0.491 29.240 29.700 0.051 0.000 0.923 49 E HN 0.788 nan 8.360 nan 0.000 0.468 50 G N 2.901 111.744 108.800 0.072 0.000 2.195 50 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.224 50 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.224 50 G C 0.193 175.141 174.900 0.080 0.000 0.990 50 G CA 0.275 45.424 45.100 0.082 0.000 0.639 50 G HN 0.804 nan 8.290 nan 0.000 0.514 51 T N -2.028 112.557 114.554 0.053 0.000 2.916 51 T HA 0.930 5.273 4.350 -0.011 0.000 0.292 51 T C -0.205 174.460 174.700 -0.060 0.000 1.064 51 T CA 0.371 62.452 62.100 -0.033 0.000 1.011 51 T CB 2.375 71.159 68.868 -0.140 0.000 1.152 51 T HN 1.785 nan 8.240 nan 0.000 0.510 52 A N 1.002 123.761 122.820 -0.102 0.000 2.356 52 A HA 0.745 5.059 4.320 -0.011 0.000 0.323 52 A C -0.230 177.277 177.584 -0.128 0.000 1.119 52 A CA -0.894 51.092 52.037 -0.084 0.000 0.790 52 A CB 1.406 20.374 19.000 -0.053 0.000 1.273 52 A HN 0.911 nan 8.150 nan 0.000 0.452 53 V N 3.281 123.141 119.914 -0.091 0.000 2.479 53 V HA 0.033 4.147 4.120 -0.011 0.000 0.281 53 V C 0.928 176.978 176.094 -0.073 0.000 1.031 53 V CA -0.005 62.236 62.300 -0.098 0.000 1.038 53 V CB 0.563 32.350 31.823 -0.059 0.000 0.981 53 V HN 0.812 nan 8.190 nan 0.000 0.478 54 L N 3.750 124.913 121.223 -0.100 0.000 2.253 54 L HA 0.222 4.555 4.340 -0.011 0.000 0.205 54 L C 0.970 177.826 176.870 -0.024 0.000 1.078 54 L CA 1.071 55.878 54.840 -0.056 0.000 0.805 54 L CB 0.150 42.164 42.059 -0.076 0.000 0.963 54 L HN 0.901 nan 8.230 nan 0.000 0.459 55 S N -2.347 113.296 115.700 -0.095 0.000 2.611 55 S HA 0.546 5.010 4.470 -0.011 0.000 0.268 55 S C -0.961 173.387 174.600 -0.421 0.000 1.156 55 S CA -0.991 57.116 58.200 -0.154 0.000 0.817 55 S CB 2.135 65.299 63.200 -0.060 0.000 1.122 55 S HN 0.047 nan 8.310 nan 0.000 0.466 56 c N 0.870 118.915 118.600 -0.925 0.000 2.889 56 c HA 0.964 5.528 4.570 -0.011 0.000 0.307 56 c C 0.129 173.699 174.090 -0.866 0.000 1.251 56 c CA -0.542 55.159 56.329 -1.047 0.000 1.593 56 c CB 1.620 43.146 42.510 -1.641 0.000 2.104 56 c HN 0.973 nan 8.230 nan 0.000 0.476 57 S N -0.230 115.200 115.700 -0.450 0.000 2.570 57 S HA 0.841 5.304 4.470 -0.011 0.000 0.286 57 S C -1.150 173.365 174.600 -0.142 0.000 1.099 57 S CA -0.276 57.818 58.200 -0.177 0.000 0.913 57 S CB 0.979 64.248 63.200 0.114 0.000 1.085 57 S HN 0.898 nan 8.310 nan 0.000 0.480 58 c N 2.294 120.731 118.600 -0.272 0.000 2.712 58 c HA 0.837 5.401 4.570 -0.011 0.000 0.308 58 c C 1.183 174.599 174.090 -1.123 0.000 1.201 58 c CA -0.828 55.162 56.329 -0.565 0.000 1.554 58 c CB 0.776 43.126 42.510 -0.266 0.000 2.117 58 c HN 1.051 nan 8.230 nan 0.000 0.480 59 G N 0.536 108.245 108.800 -1.819 0.000 2.653 59 G HA2 0.414 4.367 3.960 -0.011 0.000 0.265 59 G HA3 0.414 4.367 3.960 -0.011 0.000 0.265 59 G C 0.612 175.132 174.900 -0.633 0.000 1.237 59 G CA 0.800 44.909 45.100 -1.651 0.000 0.946 59 G HN 2.143 nan 8.290 nan 0.000 0.522 60 S N -2.120 113.374 115.700 -0.343 0.000 3.561 60 S HA -0.010 4.454 4.470 -0.011 0.000 0.318 60 S C 1.414 175.938 174.600 -0.127 0.000 1.181 60 S CA 1.117 59.215 58.200 -0.171 0.000 0.916 60 S CB -1.742 61.360 63.200 -0.164 0.000 0.966 60 S HN 2.814 nan 8.310 nan 0.000 0.550 61 A N -1.836 120.915 122.820 -0.116 0.000 2.799 61 A HA -0.288 4.025 4.320 -0.011 0.000 0.274 61 A C 1.665 179.209 177.584 -0.066 0.000 1.393 61 A CA 1.284 53.282 52.037 -0.065 0.000 0.909 61 A CB -3.115 15.868 19.000 -0.027 0.000 1.012 61 A HN 2.320 nan 8.150 nan 0.000 0.653 62 c N 0.475 119.007 118.600 -0.113 0.000 2.592 62 c HA 0.448 5.012 4.570 -0.011 0.000 0.408 62 c C 1.777 175.868 174.090 0.002 0.000 1.436 62 c CA 0.620 56.905 56.329 -0.074 0.000 1.595 62 c CB -0.662 41.779 42.510 -0.114 0.000 2.487 62 c HN 1.208 nan 8.230 nan 0.000 0.610 63 G N 4.292 113.100 108.800 0.014 0.000 3.393 63 G HA2 0.246 4.200 3.960 -0.011 0.000 0.255 63 G HA3 0.246 4.200 3.960 -0.011 0.000 0.255 63 G C 0.262 175.140 174.900 -0.037 0.000 1.097 63 G CA 0.074 45.202 45.100 0.047 0.000 0.780 63 G HN 0.701 nan 8.290 nan 0.000 0.540 64 S N 1.840 117.527 115.700 -0.022 0.000 2.520 64 S HA 0.600 5.063 4.470 -0.011 0.000 0.324 64 S C -0.825 173.769 174.600 -0.010 0.000 1.069 64 S CA -0.866 57.267 58.200 -0.112 0.000 1.121 64 S CB 0.576 63.720 63.200 -0.094 0.000 0.971 64 S HN 0.484 nan 8.310 nan 0.000 0.463 65 W N 2.649 123.888 121.300 -0.103 0.000 3.075 65 W HA 0.661 5.314 4.660 -0.011 0.000 0.334 65 W C -1.608 174.879 176.519 -0.053 0.000 1.243 65 W CA -0.909 56.368 57.345 -0.113 0.000 1.170 65 W CB 0.743 30.148 29.460 -0.092 0.000 1.452 65 W HN 0.542 nan 8.180 nan 0.000 0.572 66 D N -0.052 120.577 120.400 0.383 0.000 2.570 66 D HA 0.615 5.248 4.640 -0.011 0.000 0.244 66 D C -1.355 175.176 176.300 0.384 0.000 1.178 66 D CA -0.631 53.557 54.000 0.314 0.000 0.881 66 D CB 2.566 43.465 40.800 0.166 0.000 1.453 66 D HN 0.356 nan 8.370 nan 0.000 0.447 67 I N 0.638 121.381 120.570 0.289 0.000 2.339 67 I HA 0.301 4.464 4.170 -0.011 0.000 0.290 67 I C 0.219 176.412 176.117 0.126 0.000 0.994 67 I CA -0.794 60.627 61.300 0.201 0.000 1.191 67 I CB 1.414 39.526 38.000 0.186 0.000 1.343 67 I HN 0.043 nan 8.210 nan 0.000 0.458 68 R N 6.172 126.731 120.500 0.098 0.000 2.202 68 R HA 0.223 4.556 4.340 -0.011 0.000 0.334 68 R C -0.212 176.112 176.300 0.040 0.000 1.036 68 R CA -0.512 55.623 56.100 0.059 0.000 0.878 68 R CB 0.487 30.809 30.300 0.037 0.000 1.067 68 R HN 0.468 nan 8.270 nan 0.000 0.457 69 E N 3.149 123.370 120.200 0.034 0.000 2.328 69 E HA -0.278 4.065 4.350 -0.011 0.000 0.233 69 E C -0.377 176.235 176.600 0.021 0.000 1.219 69 E CA 1.228 57.642 56.400 0.023 0.000 0.717 69 E CB -1.224 28.485 29.700 0.016 0.000 1.210 69 E HN 0.902 nan 8.360 nan 0.000 0.381 70 E N -1.980 118.236 120.200 0.026 0.000 3.170 70 E HA -0.333 4.010 4.350 -0.011 0.000 0.284 70 E C 1.086 177.688 176.600 0.003 0.000 0.967 70 E CA 1.607 58.016 56.400 0.015 0.000 0.919 70 E CB -0.820 28.884 29.700 0.008 0.000 1.469 70 E HN 0.570 nan 8.360 nan 0.000 0.444 71 K N 0.156 120.562 120.400 0.010 0.000 2.504 71 K HA 0.175 4.488 4.320 -0.011 0.000 0.203 71 K C -0.071 176.533 176.600 0.007 0.000 1.350 71 K CA 0.518 56.807 56.287 0.004 0.000 0.953 71 K CB 1.353 33.860 32.500 0.011 0.000 1.243 71 K HN -0.021 nan 8.250 nan 0.000 0.534 72 V N 1.747 121.675 119.914 0.022 0.000 2.531 72 V HA 0.305 4.418 4.120 -0.011 0.000 0.301 72 V C -0.593 175.534 176.094 0.055 0.000 1.034 72 V CA -1.076 61.243 62.300 0.032 0.000 0.865 72 V CB 1.393 33.238 31.823 0.035 0.000 0.995 72 V HN 0.195 nan 8.190 nan 0.000 0.424 73 c N 4.614 123.234 118.600 0.034 0.000 2.514 73 c HA 0.372 4.935 4.570 -0.011 0.000 0.392 73 c C 0.329 174.499 174.090 0.133 0.000 1.294 73 c CA -0.230 56.122 56.329 0.037 0.000 1.957 73 c CB -0.744 41.706 42.510 -0.099 0.000 2.541 73 c HN 0.958 nan 8.230 nan 0.000 0.569 74 H N 2.821 121.937 119.070 0.077 0.000 2.708 74 H HA 0.354 4.903 4.556 -0.011 0.000 0.320 74 H C -0.964 174.440 175.328 0.126 0.000 0.991 74 H CA -0.552 55.544 56.048 0.081 0.000 1.243 74 H CB 0.834 30.644 29.762 0.078 0.000 1.446 74 H HN 0.692 nan 8.280 nan 0.000 0.502 75 c N 4.748 123.261 118.600 -0.145 0.000 2.415 75 c HA 0.097 4.661 4.570 -0.011 0.000 0.369 75 c C 1.464 175.309 174.090 -0.408 0.000 1.279 75 c CA -0.295 55.925 56.329 -0.181 0.000 1.886 75 c CB 0.706 43.151 42.510 -0.109 0.000 2.468 75 c HN 0.877 nan 8.230 nan 0.000 0.553 76 Q N 0.739 120.338 119.800 -0.335 0.000 2.384 76 Q HA 0.078 4.412 4.340 -0.011 0.000 0.207 76 Q C 0.541 176.462 176.000 -0.131 0.000 0.904 76 Q CA 0.140 55.748 55.803 -0.325 0.000 0.933 76 Q CB 0.264 28.871 28.738 -0.218 0.000 1.077 76 Q HN 0.813 nan 8.270 nan 0.000 0.522 77 c N 0.780 119.318 118.600 -0.105 0.000 2.652 77 c HA 0.283 4.847 4.570 -0.011 0.000 0.412 77 c C 2.021 176.081 174.090 -0.049 0.000 1.294 77 c CA -0.187 56.101 56.329 -0.068 0.000 2.127 77 c CB 0.505 42.971 42.510 -0.073 0.000 2.691 77 c HN 0.543 nan 8.230 nan 0.000 0.615 78 A N 2.537 125.338 122.820 -0.031 0.000 1.902 78 A HA -0.063 4.251 4.320 -0.011 0.000 0.217 78 A C 1.403 178.977 177.584 -0.016 0.000 1.181 78 A CA 1.307 53.336 52.037 -0.014 0.000 0.623 78 A CB -0.115 18.879 19.000 -0.010 0.000 0.818 78 A HN 0.781 nan 8.150 nan 0.000 0.443 79 R N -0.385 120.098 120.500 -0.029 0.000 2.247 79 R HA 0.594 4.928 4.340 -0.011 0.000 0.329 79 R C -0.912 175.355 176.300 -0.056 0.000 1.014 79 R CA -0.289 55.793 56.100 -0.030 0.000 0.907 79 R CB 0.378 30.663 30.300 -0.026 0.000 1.146 79 R HN 0.401 nan 8.270 nan 0.000 0.499 80 I N 3.339 123.876 120.570 -0.056 0.000 2.478 80 I HA 0.277 4.441 4.170 -0.011 0.000 0.287 80 I C 0.011 176.085 176.117 -0.073 0.000 1.042 80 I CA -1.143 60.096 61.300 -0.102 0.000 1.067 80 I CB 2.257 40.193 38.000 -0.107 0.000 1.233 80 I HN 0.691 nan 8.210 nan 0.000 0.431 81 D N 7.396 127.728 120.400 -0.113 0.000 2.201 81 D HA -0.027 4.606 4.640 -0.011 0.000 0.209 81 D C 0.166 176.538 176.300 0.120 0.000 0.961 81 D CA 0.872 54.874 54.000 0.004 0.000 0.861 81 D CB 0.161 40.991 40.800 0.050 0.000 0.997 81 D HN 0.518 nan 8.370 nan 0.000 0.486 82 W N -0.875 120.426 121.300 0.000 0.000 3.118 82 W HA 0.629 5.282 4.660 -0.011 0.000 0.328 82 W C -1.690 174.818 176.519 -0.017 0.000 1.239 82 W CA -1.012 56.330 57.345 -0.005 0.000 1.176 82 W CB 0.799 30.254 29.460 -0.008 0.000 1.433 82 W HN -0.351 nan 8.180 nan 0.000 0.562 83 T N 1.698 116.482 114.554 0.384 0.000 2.886 83 T HA 0.672 5.015 4.350 -0.011 0.000 0.292 83 T C -0.927 173.956 174.700 0.304 0.000 1.012 83 T CA -0.316 61.920 62.100 0.225 0.000 0.982 83 T CB 1.747 70.666 68.868 0.085 0.000 1.018 83 T HN 0.682 nan 8.240 nan 0.000 0.451 84 A N 1.812 124.769 122.820 0.229 0.000 2.393 84 A HA 0.909 5.222 4.320 -0.011 0.000 0.306 84 A C -0.615 176.939 177.584 -0.049 0.000 1.050 84 A CA -0.846 51.252 52.037 0.102 0.000 0.724 84 A CB 1.257 20.330 19.000 0.121 0.000 1.248 84 A HN 1.073 nan 8.150 nan 0.000 0.424 85 A N 1.726 124.506 122.820 -0.066 0.000 2.318 85 A HA 0.748 5.062 4.320 -0.011 0.000 0.324 85 A C -0.074 177.419 177.584 -0.152 0.000 1.170 85 A CA -0.702 51.256 52.037 -0.132 0.000 0.810 85 A CB 0.674 19.613 19.000 -0.102 0.000 1.198 85 A HN 0.823 nan 8.150 nan 0.000 0.484 86 R N 1.551 121.938 120.500 -0.189 0.000 2.202 86 R HA 0.517 4.851 4.340 -0.011 0.000 0.334 86 R C -1.371 174.753 176.300 -0.293 0.000 1.036 86 R CA 0.043 56.016 56.100 -0.213 0.000 0.878 86 R CB -0.051 30.154 30.300 -0.158 0.000 1.067 86 R HN 0.693 nan 8.270 nan 0.000 0.457 87 c N 4.157 122.458 118.600 -0.498 0.000 2.379 87 c HA 0.670 5.234 4.570 -0.011 0.000 0.323 87 c C -0.452 173.137 174.090 -0.835 0.000 1.262 87 c CA -0.754 55.166 56.329 -0.681 0.000 1.581 87 c CB 0.382 42.303 42.510 -0.983 0.000 2.221 87 c HN 0.805 nan 8.230 nan 0.000 0.497 88 c N 3.052 121.334 118.600 -0.531 0.000 2.898 88 c HA 0.901 5.465 4.570 -0.011 0.000 0.304 88 c C -0.469 173.494 174.090 -0.213 0.000 1.237 88 c CA -0.761 55.348 56.329 -0.367 0.000 1.529 88 c CB 1.639 44.036 42.510 -0.187 0.000 2.021 88 c HN 1.030 nan 8.230 nan 0.000 0.474 89 K N 1.377 121.733 120.400 -0.074 0.000 2.533 89 K HA 0.739 5.053 4.320 -0.011 0.000 0.272 89 K C -1.606 175.027 176.600 0.054 0.000 0.985 89 K CA -0.731 55.571 56.287 0.024 0.000 0.876 89 K CB 0.949 33.517 32.500 0.113 0.000 1.452 89 K HN 0.576 nan 8.250 nan 0.000 0.439 90 L N 1.208 122.459 121.223 0.046 0.000 2.436 90 L HA 0.240 4.574 4.340 -0.011 0.000 0.265 90 L C -0.034 176.872 176.870 0.061 0.000 1.168 90 L CA -0.259 54.608 54.840 0.045 0.000 0.815 90 L CB 0.834 42.911 42.059 0.031 0.000 1.109 90 L HN 0.676 nan 8.230 nan 0.000 0.462 91 Q N 1.782 121.613 119.800 0.053 0.000 2.303 91 Q HA 0.352 4.685 4.340 -0.011 0.000 0.267 91 Q C -1.328 174.692 176.000 0.034 0.000 1.011 91 Q CA -0.591 55.242 55.803 0.050 0.000 0.740 91 Q CB 2.053 30.826 28.738 0.058 0.000 1.250 91 Q HN 0.433 nan 8.270 nan 0.000 0.458 92 V N 2.990 122.920 119.914 0.027 0.000 2.740 92 V HA 0.156 4.270 4.120 -0.011 0.000 0.303 92 V C 0.878 176.980 176.094 0.014 0.000 1.054 92 V CA 1.047 63.358 62.300 0.019 0.000 1.106 92 V CB 0.858 32.690 31.823 0.014 0.000 0.957 92 V HN 1.086 nan 8.190 nan 0.000 0.486 93 A N 3.537 126.364 122.820 0.012 0.000 2.704 93 A HA -0.115 4.199 4.320 -0.011 0.000 0.299 93 A C 0.576 178.166 177.584 0.010 0.000 1.507 93 A CA 1.080 53.123 52.037 0.009 0.000 0.776 93 A CB -1.444 17.558 19.000 0.003 0.000 1.027 93 A HN 1.469 nan 8.150 nan 0.000 0.475 94 S N 0.000 115.709 115.700 0.015 0.000 2.498 94 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 94 S CA 0.000 58.210 58.200 0.017 0.000 1.107 94 S CB 0.000 63.208 63.200 0.013 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517