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 2qhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGcFcG GGERGPPLDA TDRccLAHSc DATA SEQUENCE cYDTLPXXDX cXXXXXSPKT DRYKYKRENG EIIcENXSTS cKKRIcEcDK DATA SEQUENCE AVAVcLRKNL NTYNKKYTYY PNXFWcKGDI EKc 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 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.256 63.200 0.094 0.000 0.593 2 V N 2.183 122.141 119.914 0.073 0.000 2.688 2 V HA -0.067 4.053 4.120 0.000 0.000 0.256 2 V C 1.881 178.011 176.094 0.060 0.000 1.084 2 V CA 2.472 64.834 62.300 0.104 0.000 1.103 2 V CB -0.353 31.530 31.823 0.100 0.000 0.688 2 V HN 0.462 nan 8.190 nan 0.000 0.480 3 V N 0.104 120.026 119.914 0.014 0.000 2.307 3 V HA -0.199 3.921 4.120 0.000 0.000 0.245 3 V C 2.508 178.597 176.094 -0.008 0.000 1.045 3 V CA 2.330 64.629 62.300 -0.002 0.000 1.024 3 V CB -0.722 31.084 31.823 -0.028 0.000 0.651 3 V HN 0.557 nan 8.190 nan 0.000 0.449 4 E N 0.142 120.292 120.200 -0.083 0.000 2.051 4 E HA -0.209 4.141 4.350 0.000 0.000 0.192 4 E C 1.931 178.571 176.600 0.066 0.000 0.991 4 E CA 1.115 57.476 56.400 -0.065 0.000 0.799 4 E CB -0.592 28.774 29.700 -0.556 0.000 0.748 4 E HN 0.431 nan 8.360 nan 0.000 0.449 5 L N 0.456 121.728 121.223 0.082 0.000 2.043 5 L HA -0.094 4.246 4.340 0.000 0.000 0.212 5 L C 2.076 178.970 176.870 0.040 0.000 1.075 5 L CA 2.442 57.337 54.840 0.092 0.000 0.752 5 L CB -1.054 41.088 42.059 0.139 0.000 0.891 5 L HN 0.192 nan 8.230 nan 0.000 0.432 6 G N -0.847 107.987 108.800 0.057 0.000 2.418 6 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 6 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 6 G C 1.649 176.585 174.900 0.061 0.000 1.158 6 G CA 0.858 45.993 45.100 0.058 0.000 0.771 6 G HN 0.459 nan 8.290 nan 0.000 0.545 7 K N -0.307 120.142 120.400 0.082 0.000 2.057 7 K HA 0.041 4.361 4.320 0.000 0.000 0.207 7 K C 2.642 179.314 176.600 0.121 0.000 1.049 7 K CA 1.172 57.528 56.287 0.114 0.000 0.931 7 K CB -0.256 32.343 32.500 0.166 0.000 0.714 7 K HN 0.281 nan 8.250 nan 0.000 0.440 8 M N 0.636 120.289 119.600 0.089 0.000 2.117 8 M HA -0.177 4.303 4.480 0.000 0.000 0.262 8 M C 2.117 178.399 176.300 -0.029 0.000 1.065 8 M CA 1.276 56.573 55.300 -0.005 0.000 1.114 8 M CB -0.311 32.209 32.600 -0.132 0.000 1.361 8 M HN 0.097 nan 8.290 nan 0.000 0.408 9 I N 0.538 121.082 120.570 -0.044 0.000 2.163 9 I HA -0.295 3.875 4.170 0.000 0.000 0.243 9 I C 2.363 178.469 176.117 -0.018 0.000 1.085 9 I CA 1.892 63.145 61.300 -0.078 0.000 1.347 9 I CB -1.119 36.839 38.000 -0.070 0.000 1.044 9 I HN 0.333 nan 8.210 nan 0.000 0.408 10 I N 0.384 120.969 120.570 0.024 0.000 2.179 10 I HA -0.333 3.837 4.170 0.000 0.000 0.242 10 I C 2.687 178.820 176.117 0.027 0.000 1.088 10 I CA 1.335 62.656 61.300 0.036 0.000 1.357 10 I CB -0.399 37.630 38.000 0.048 0.000 1.051 10 I HN 0.327 nan 8.210 nan 0.000 0.409 11 Q N 0.179 120.002 119.800 0.037 0.000 2.124 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 11 Q C 2.078 178.086 176.000 0.015 0.000 0.977 11 Q CA 1.231 57.058 55.803 0.040 0.000 0.850 11 Q CB -0.014 28.772 28.738 0.080 0.000 0.901 11 Q HN 0.479 nan 8.270 nan 0.000 0.429 12 E N -0.478 119.716 120.200 -0.010 0.000 2.102 12 E HA -0.062 4.288 4.350 0.000 0.000 0.190 12 E C 2.016 178.597 176.600 -0.032 0.000 0.971 12 E CA 1.635 58.017 56.400 -0.031 0.000 0.821 12 E CB 0.069 29.730 29.700 -0.065 0.000 0.777 12 E HN 0.449 nan 8.360 nan 0.000 0.460 13 T N -2.313 112.223 114.554 -0.029 0.000 3.022 13 T HA 0.383 4.733 4.350 0.000 0.000 0.250 13 T C 1.041 175.743 174.700 0.002 0.000 1.060 13 T CA 0.541 62.637 62.100 -0.008 0.000 1.013 13 T CB 0.514 69.402 68.868 0.033 0.000 0.982 13 T HN 0.261 nan 8.240 nan 0.000 0.508 17 S N 0.627 116.358 115.700 0.052 0.000 2.584 17 S HA 0.315 4.785 4.470 0.000 0.000 0.273 17 S C -1.481 173.201 174.600 0.137 0.000 1.311 17 S CA -0.989 57.267 58.200 0.092 0.000 1.034 17 S CB 0.892 64.150 63.200 0.097 0.000 0.939 17 S HN 0.456 nan 8.310 nan 0.000 0.513 18 P HA -0.129 nan 4.420 nan 0.000 0.216 18 P C 0.231 177.664 177.300 0.222 0.000 1.153 18 P CA 1.207 64.447 63.100 0.233 0.000 0.858 18 P CB -0.048 31.762 31.700 0.183 0.000 0.789 19 F N 2.232 122.233 119.950 0.085 0.000 2.420 19 F HA 0.426 4.953 4.527 0.000 0.000 0.342 19 F C -1.736 174.096 175.800 0.053 0.000 1.113 19 F CA -2.811 55.233 58.000 0.073 0.000 1.059 19 F CB 1.516 40.560 39.000 0.074 0.000 1.128 19 F HN -0.209 nan 8.300 nan 0.000 0.475 20 P HA 0.082 nan 4.420 nan 0.000 0.267 20 P C 0.837 177.890 177.300 -0.412 0.000 1.289 20 P CA 0.381 62.912 63.100 -0.949 0.000 0.866 20 P CB 0.586 31.677 31.700 -1.015 0.000 1.309 21 S N -0.191 115.308 115.700 -0.335 0.000 2.370 21 S HA -0.136 4.334 4.470 0.000 0.000 0.226 21 S C 1.103 175.421 174.600 -0.470 0.000 1.033 21 S CA 1.420 59.363 58.200 -0.429 0.000 1.011 21 S CB -0.705 62.090 63.200 -0.675 0.000 0.852 21 S HN 0.358 nan 8.310 nan 0.000 0.457 22 Y N -0.013 120.303 120.300 0.028 0.000 2.527 22 Y HA 0.141 4.690 4.550 -0.000 0.000 0.247 22 Y C 2.319 178.269 175.900 0.084 0.000 1.138 22 Y CA 0.182 58.316 58.100 0.055 0.000 1.228 22 Y CB -0.168 38.289 38.460 -0.005 0.000 1.252 22 Y HN 0.257 nan 8.280 nan 0.000 0.531 23 T N -2.385 112.288 114.554 0.198 0.000 3.051 23 T HA -0.097 4.253 4.350 0.000 0.000 0.269 23 T C 1.172 175.982 174.700 0.183 0.000 1.127 23 T CA 1.225 63.456 62.100 0.220 0.000 1.107 23 T CB -0.289 68.776 68.868 0.328 0.000 0.898 23 T HN 0.275 nan 8.240 nan 0.000 0.517 24 S N -1.473 114.310 115.700 0.138 0.000 3.041 24 S HA 0.222 4.692 4.470 0.000 0.000 0.244 24 S C -0.381 174.264 174.600 0.075 0.000 0.837 24 S CA -0.997 57.268 58.200 0.108 0.000 1.206 24 S CB -1.091 62.176 63.200 0.113 0.000 1.218 24 S HN 0.450 nan 8.310 nan 0.000 0.591 25 Y N 3.510 123.791 120.300 -0.031 0.000 2.526 25 Y HA 0.417 4.967 4.550 0.000 0.000 0.330 25 Y C 1.310 177.169 175.900 -0.069 0.000 1.156 25 Y CA 1.789 59.844 58.100 -0.074 0.000 1.419 25 Y CB -0.067 38.366 38.460 -0.045 0.000 1.250 25 Y HN 0.761 nan 8.280 nan 0.000 0.540 26 G N 3.466 111.963 108.800 -0.506 0.000 2.578 26 G HA2 -0.351 3.609 3.960 0.000 0.000 0.284 26 G HA3 -0.351 3.609 3.960 0.000 0.000 0.284 26 G C 0.805 175.528 174.900 -0.295 0.000 1.283 26 G CA -0.010 44.738 45.100 -0.588 0.000 0.944 26 G HN 0.895 nan 8.290 nan 0.000 0.558 27 c N -0.685 117.714 118.600 -0.336 0.000 2.563 27 c HA 0.435 5.005 4.570 0.000 0.000 0.268 27 c C 2.094 175.743 174.090 -0.736 0.000 1.365 27 c CA 1.327 57.379 56.329 -0.463 0.000 1.754 27 c CB -1.316 40.844 42.510 -0.583 0.000 1.932 27 c HN 0.439 nan 8.230 nan 0.000 0.536 28 F N -1.621 118.333 119.950 0.007 0.000 2.819 28 F HA 0.236 4.763 4.527 0.000 0.000 0.325 28 F C 1.229 177.070 175.800 0.069 0.000 1.041 28 F CA -0.397 57.626 58.000 0.038 0.000 1.184 28 F CB -0.484 38.529 39.000 0.021 0.000 1.019 28 F HN -0.071 nan 8.300 nan 0.000 0.590 29 c N 1.959 120.708 118.600 0.249 0.000 2.627 29 c HA 0.480 5.050 4.570 0.000 0.000 0.404 29 c C 1.642 175.839 174.090 0.179 0.000 1.340 29 c CA 0.430 56.892 56.329 0.221 0.000 1.758 29 c CB -0.601 42.086 42.510 0.295 0.000 2.501 29 c HN 0.926 nan 8.230 nan 0.000 0.588 30 G N 2.524 111.421 108.800 0.162 0.000 2.176 30 G HA2 0.284 4.244 3.960 0.000 0.000 0.253 30 G HA3 0.284 4.244 3.960 0.000 0.000 0.253 30 G C 0.432 175.410 174.900 0.130 0.000 0.979 30 G CA 0.045 45.234 45.100 0.150 0.000 0.641 30 G HN 2.310 nan 8.290 nan 0.000 0.530 31 G N -2.144 106.733 108.800 0.129 0.000 2.334 31 G HA2 0.651 4.611 3.960 0.000 0.000 0.566 31 G HA3 0.651 4.611 3.960 0.000 0.000 0.566 31 G C 0.515 175.446 174.900 0.051 0.000 1.413 31 G CA 1.205 46.368 45.100 0.105 0.000 0.993 31 G HN 2.583 nan 8.290 nan 0.000 0.642 32 G N -0.815 108.004 108.800 0.032 0.000 2.348 32 G HA2 0.514 4.474 3.960 0.000 0.000 0.606 32 G HA3 0.514 4.474 3.960 0.000 0.000 0.606 32 G C -0.234 174.645 174.900 -0.036 0.000 1.466 32 G CA 0.641 45.677 45.100 -0.106 0.000 0.950 32 G HN 0.983 nan 8.290 nan 0.000 0.657 33 E N -0.483 119.674 120.200 -0.072 0.000 2.475 33 E HA 0.115 4.465 4.350 0.000 0.000 0.205 33 E C 1.026 177.711 176.600 0.141 0.000 0.822 33 E CA -0.317 56.169 56.400 0.142 0.000 1.240 33 E CB 0.728 30.495 29.700 0.112 0.000 1.222 33 E HN 0.450 nan 8.360 nan 0.000 0.581 34 R N 0.990 121.471 120.500 -0.032 0.000 2.438 34 R HA 0.346 4.686 4.340 0.000 0.000 0.287 34 R C 0.211 176.477 176.300 -0.058 0.000 1.077 34 R CA 0.082 56.191 56.100 0.015 0.000 1.034 34 R CB 1.291 31.596 30.300 0.009 0.000 0.993 34 R HN 0.063 nan 8.270 nan 0.000 0.459 35 G N 3.119 112.014 108.800 0.158 0.000 3.135 35 G HA2 0.445 4.405 3.960 0.000 0.000 0.159 35 G HA3 0.445 4.405 3.960 0.000 0.000 0.159 35 G C -2.482 172.483 174.900 0.109 0.000 1.244 35 G CA -0.706 44.526 45.100 0.220 0.000 0.965 35 G HN 0.389 nan 8.290 nan 0.000 0.599 36 P HA 0.278 nan 4.420 nan 0.000 0.274 36 P C -2.623 174.791 177.300 0.190 0.000 1.246 36 P CA -1.017 62.171 63.100 0.146 0.000 0.795 36 P CB 0.721 32.458 31.700 0.062 0.000 1.006 37 P HA 0.108 nan 4.420 nan 0.000 0.269 37 P C 1.057 178.352 177.300 -0.008 0.000 1.209 37 P CA 0.056 63.289 63.100 0.223 0.000 0.776 37 P CB 0.850 32.603 31.700 0.089 0.000 0.876 38 L N 0.548 121.673 121.223 -0.163 0.000 2.109 38 L HA -0.019 4.321 4.340 0.000 0.000 0.207 38 L C 1.081 177.857 176.870 -0.157 0.000 1.086 38 L CA 1.377 56.004 54.840 -0.355 0.000 0.760 38 L CB -0.621 40.854 42.059 -0.974 0.000 0.910 38 L HN 0.519 nan 8.230 nan 0.000 0.437 39 D N -3.103 117.277 120.400 -0.033 0.000 2.946 39 D HA 0.213 4.853 4.640 0.000 0.000 0.337 39 D C 0.530 176.871 176.300 0.067 0.000 1.332 39 D CA 0.035 54.072 54.000 0.063 0.000 0.935 39 D CB 0.807 41.708 40.800 0.169 0.000 1.440 39 D HN -0.184 nan 8.370 nan 0.000 0.540 40 A N -0.284 122.577 122.820 0.069 0.000 1.902 40 A HA -0.085 4.235 4.320 0.000 0.000 0.217 40 A C 1.969 179.575 177.584 0.037 0.000 1.181 40 A CA 2.650 54.711 52.037 0.040 0.000 0.623 40 A CB -1.356 17.665 19.000 0.036 0.000 0.818 40 A HN 0.593 nan 8.150 nan 0.000 0.443 41 T N -0.326 114.268 114.554 0.066 0.000 2.746 41 T HA -0.138 4.212 4.350 0.000 0.000 0.267 41 T C 1.730 176.470 174.700 0.066 0.000 1.039 41 T CA 1.631 63.744 62.100 0.021 0.000 1.142 41 T CB -0.389 68.421 68.868 -0.097 0.000 0.866 41 T HN 0.535 nan 8.240 nan 0.000 0.444 42 D N 0.737 121.245 120.400 0.180 0.000 2.144 42 D HA -0.037 4.603 4.640 0.000 0.000 0.199 42 D C 2.349 178.708 176.300 0.098 0.000 0.984 42 D CA 0.896 55.022 54.000 0.210 0.000 0.834 42 D CB -0.041 40.863 40.800 0.174 0.000 0.955 42 D HN 0.263 nan 8.370 nan 0.000 0.465 43 R N -0.570 119.942 120.500 0.021 0.000 2.115 43 R HA -0.039 4.301 4.340 0.000 0.000 0.230 43 R C 2.546 178.801 176.300 -0.075 0.000 1.111 43 R CA 0.864 56.924 56.100 -0.067 0.000 0.976 43 R CB -0.447 29.820 30.300 -0.055 0.000 0.870 43 R HN 0.288 nan 8.270 nan 0.000 0.445 44 c N -0.122 118.452 118.600 -0.043 0.000 2.413 44 c HA -0.162 4.408 4.570 0.000 0.000 0.276 44 c C 2.897 176.954 174.090 -0.055 0.000 1.236 44 c CA 0.393 56.684 56.329 -0.064 0.000 1.735 44 c CB -0.809 41.646 42.510 -0.092 0.000 2.031 44 c HN 0.615 nan 8.230 nan 0.000 0.474 45 c N 0.008 118.597 118.600 -0.019 0.000 2.440 45 c HA -0.078 4.492 4.570 0.000 0.000 0.278 45 c C 2.544 176.647 174.090 0.022 0.000 1.295 45 c CA 0.911 57.260 56.329 0.034 0.000 1.738 45 c CB -1.577 41.011 42.510 0.129 0.000 1.987 45 c HN 0.674 nan 8.230 nan 0.000 0.492 46 L N 2.113 123.267 121.223 -0.114 0.000 2.056 46 L HA 0.017 4.357 4.340 0.000 0.000 0.207 46 L C 2.547 179.292 176.870 -0.208 0.000 1.078 46 L CA 2.368 56.993 54.840 -0.357 0.000 0.749 46 L CB -0.921 40.645 42.059 -0.821 0.000 0.901 46 L HN 0.227 nan 8.230 nan 0.000 0.433 47 A N -1.516 121.214 122.820 -0.149 0.000 1.972 47 A HA -0.271 4.049 4.320 0.000 0.000 0.219 47 A C 2.401 179.942 177.584 -0.072 0.000 1.169 47 A CA 1.670 53.646 52.037 -0.102 0.000 0.635 47 A CB -1.119 17.834 19.000 -0.078 0.000 0.810 47 A HN 0.758 nan 8.150 nan 0.000 0.446 48 H N -0.644 118.323 119.070 -0.170 0.000 2.357 48 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 48 H C 2.442 177.588 175.328 -0.303 0.000 1.082 48 H CA 1.663 57.563 56.048 -0.246 0.000 1.342 48 H CB 0.006 29.599 29.762 -0.282 0.000 1.389 48 H HN 0.506 nan 8.280 nan 0.000 0.511 49 S N -0.248 115.325 115.700 -0.211 0.000 2.368 49 S HA -0.157 4.313 4.470 0.000 0.000 0.225 49 S C 2.539 177.070 174.600 -0.116 0.000 1.030 49 S CA 1.342 59.438 58.200 -0.174 0.000 0.999 49 S CB -0.662 62.535 63.200 -0.005 0.000 0.844 49 S HN 0.599 nan 8.310 nan 0.000 0.459 50 c N 0.440 118.978 118.600 -0.103 0.000 2.425 50 c HA -0.041 4.529 4.570 0.000 0.000 0.277 50 c C 3.020 177.081 174.090 -0.049 0.000 1.280 50 c CA 0.594 56.885 56.329 -0.065 0.000 1.744 50 c CB -1.723 40.740 42.510 -0.077 0.000 1.989 50 c HN 0.843 nan 8.230 nan 0.000 0.491 51 c N -0.217 118.332 118.600 -0.086 0.000 2.429 51 c HA -0.134 4.436 4.570 0.000 0.000 0.277 51 c C 2.618 176.741 174.090 0.054 0.000 1.262 51 c CA 0.967 57.272 56.329 -0.041 0.000 1.733 51 c CB -1.511 40.956 42.510 -0.071 0.000 2.010 51 c HN 0.656 nan 8.230 nan 0.000 0.483 52 Y N 1.062 121.244 120.300 -0.197 0.000 2.333 52 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 52 Y C 2.233 178.083 175.900 -0.084 0.000 1.144 52 Y CA 1.546 59.552 58.100 -0.157 0.000 1.228 52 Y CB -0.974 37.374 38.460 -0.185 0.000 0.985 52 Y HN 0.408 nan 8.280 nan 0.000 0.542 53 D N -1.073 119.381 120.400 0.090 0.000 2.350 53 D HA -0.088 4.552 4.640 0.000 0.000 0.216 53 D C 1.925 178.238 176.300 0.021 0.000 0.968 53 D CA 1.395 55.422 54.000 0.045 0.000 0.894 53 D CB -0.306 40.511 40.800 0.028 0.000 0.909 53 D HN 0.432 nan 8.370 nan 0.000 0.520 54 T N -2.191 112.374 114.554 0.019 0.000 3.107 54 T HA 0.122 4.472 4.350 0.000 0.000 0.249 54 T C 1.024 175.721 174.700 -0.005 0.000 1.096 54 T CA -0.097 62.005 62.100 0.004 0.000 1.012 54 T CB -0.184 68.684 68.868 0.000 0.000 0.977 54 T HN 0.047 nan 8.240 nan 0.000 0.527 55 L N 2.033 123.250 121.223 -0.010 0.000 2.999 55 L HA 0.432 4.772 4.340 0.000 0.000 0.263 55 L C -2.444 174.402 176.870 -0.040 0.000 1.320 55 L CA -2.164 52.654 54.840 -0.037 0.000 0.913 55 L CB 0.204 42.217 42.059 -0.076 0.000 1.296 55 L HN 0.035 nan 8.230 nan 0.000 0.546 68 P HA -0.151 nan 4.420 nan 0.000 0.220 68 P C 0.814 177.962 177.300 -0.253 0.000 1.144 68 P CA 1.178 63.996 63.100 -0.470 0.000 0.800 68 P CB 0.198 31.114 31.700 -1.306 0.000 0.772 69 K N -0.757 119.573 120.400 -0.117 0.000 2.314 69 K HA 0.031 4.351 4.320 0.000 0.000 0.198 69 K C 1.824 178.442 176.600 0.030 0.000 1.045 69 K CA 1.555 57.860 56.287 0.031 0.000 0.988 69 K CB -0.010 32.532 32.500 0.069 0.000 0.783 69 K HN 0.289 nan 8.250 nan 0.000 0.484 70 T N -2.866 111.690 114.554 0.003 0.000 2.958 70 T HA 0.031 4.381 4.350 0.000 0.000 0.256 70 T C 0.271 174.975 174.700 0.008 0.000 0.983 70 T CA -0.402 61.703 62.100 0.008 0.000 0.924 70 T CB 0.149 69.020 68.868 0.005 0.000 1.136 70 T HN -0.169 nan 8.240 nan 0.000 0.506 71 D N 2.954 123.362 120.400 0.014 0.000 2.338 71 D HA 0.173 4.813 4.640 0.000 0.000 0.255 71 D C 0.054 176.394 176.300 0.067 0.000 1.237 71 D CA -0.301 53.722 54.000 0.038 0.000 0.883 71 D CB 0.613 41.437 40.800 0.041 0.000 1.087 71 D HN 0.081 nan 8.370 nan 0.000 0.485 72 R N 2.928 123.446 120.500 0.030 0.000 2.641 72 R HA 0.315 4.655 4.340 0.000 0.000 0.269 72 R C -0.193 176.153 176.300 0.077 0.000 1.074 72 R CA -0.233 55.853 56.100 -0.024 0.000 1.133 72 R CB 0.096 30.377 30.300 -0.033 0.000 1.029 72 R HN 0.552 nan 8.270 nan 0.000 0.488 73 Y N -2.494 117.842 120.300 0.060 0.000 2.670 73 Y HA 0.607 5.157 4.550 -0.000 0.000 0.334 73 Y C -1.117 174.840 175.900 0.095 0.000 1.185 73 Y CA -1.420 56.722 58.100 0.070 0.000 1.053 73 Y CB 1.370 39.876 38.460 0.077 0.000 1.298 73 Y HN 0.331 nan 8.280 nan 0.000 0.459 74 K N 1.139 121.774 120.400 0.393 0.000 2.259 74 K HA 0.607 4.927 4.320 0.000 0.000 0.249 74 K C -1.850 174.978 176.600 0.379 0.000 0.942 74 K CA -0.916 55.518 56.287 0.244 0.000 0.816 74 K CB 2.555 35.111 32.500 0.094 0.000 1.155 74 K HN 0.812 nan 8.250 nan 0.000 0.428 75 Y N -1.136 119.271 120.300 0.178 0.000 2.625 75 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 75 Y C -1.334 174.614 175.900 0.080 0.000 1.123 75 Y CA -1.296 56.886 58.100 0.137 0.000 1.046 75 Y CB 1.275 39.849 38.460 0.191 0.000 1.299 75 Y HN 0.206 nan 8.280 nan 0.000 0.464 76 K N 1.051 121.588 120.400 0.228 0.000 2.378 76 K HA 0.574 4.894 4.320 0.000 0.000 0.244 76 K C -1.327 175.399 176.600 0.211 0.000 1.039 76 K CA -1.196 55.154 56.287 0.104 0.000 0.863 76 K CB 2.319 34.855 32.500 0.060 0.000 1.326 76 K HN 0.870 nan 8.250 nan 0.000 0.460 77 R N 1.417 121.989 120.500 0.120 0.000 2.407 77 R HA 0.188 4.528 4.340 0.000 0.000 0.298 77 R C -0.718 175.620 176.300 0.063 0.000 1.166 77 R CA -0.341 55.827 56.100 0.113 0.000 1.006 77 R CB 1.426 31.794 30.300 0.113 0.000 1.145 77 R HN 0.542 nan 8.270 nan 0.000 0.538 78 E N 3.309 123.542 120.200 0.055 0.000 2.081 78 E HA 0.034 4.384 4.350 0.000 0.000 0.276 78 E C -0.166 176.450 176.600 0.027 0.000 0.950 78 E CA -0.250 56.171 56.400 0.035 0.000 0.776 78 E CB 0.495 30.213 29.700 0.031 0.000 1.094 78 E HN 0.505 nan 8.360 nan 0.000 0.402 79 N N 3.972 122.685 118.700 0.022 0.000 2.780 79 N HA -0.213 4.527 4.740 0.000 0.000 0.248 79 N C 0.470 175.990 175.510 0.017 0.000 1.102 79 N CA 1.255 54.315 53.050 0.016 0.000 0.697 79 N CB -1.303 37.192 38.487 0.012 0.000 1.028 79 N HN 0.970 nan 8.380 nan 0.000 0.554 80 G N -0.376 108.438 108.800 0.023 0.000 2.184 80 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 80 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 80 G C -0.230 174.685 174.900 0.025 0.000 0.975 80 G CA 1.009 46.123 45.100 0.023 0.000 0.642 80 G HN 0.798 nan 8.290 nan 0.000 0.536 81 E N 0.160 120.376 120.200 0.028 0.000 2.202 81 E HA 0.558 4.908 4.350 0.000 0.000 0.272 81 E C 0.204 176.831 176.600 0.045 0.000 0.951 81 E CA -1.199 55.215 56.400 0.024 0.000 0.813 81 E CB 0.565 30.274 29.700 0.015 0.000 1.151 81 E HN 0.035 nan 8.360 nan 0.000 0.398 82 I N 4.462 125.050 120.570 0.030 0.000 2.471 82 I HA 0.108 4.278 4.170 0.000 0.000 0.286 82 I C -0.028 176.121 176.117 0.052 0.000 1.079 82 I CA -0.257 61.072 61.300 0.049 0.000 1.398 82 I CB 0.384 38.348 38.000 -0.060 0.000 1.403 82 I HN 0.497 nan 8.210 nan 0.000 0.530 83 I N 6.480 127.119 120.570 0.115 0.000 2.371 83 I HA 0.192 4.362 4.170 0.000 0.000 0.282 83 I C 0.191 176.376 176.117 0.113 0.000 1.031 83 I CA -0.376 60.975 61.300 0.084 0.000 1.180 83 I CB 0.992 39.037 38.000 0.075 0.000 1.336 83 I HN 0.466 nan 8.210 nan 0.000 0.467 84 c N 5.767 124.397 118.600 0.050 0.000 2.644 84 c HA 0.169 4.739 4.570 0.000 0.000 0.417 84 c C 1.282 175.396 174.090 0.039 0.000 1.304 84 c CA -0.396 55.952 56.329 0.031 0.000 2.035 84 c CB -0.043 42.423 42.510 -0.074 0.000 2.673 84 c HN 0.836 nan 8.230 nan 0.000 0.602 85 E N 3.086 123.323 120.200 0.061 0.000 2.405 85 E HA 0.406 4.756 4.350 0.000 0.000 0.253 85 E C -0.516 176.094 176.600 0.015 0.000 1.257 85 E CA -0.273 56.160 56.400 0.055 0.000 0.960 85 E CB 0.530 30.287 29.700 0.095 0.000 1.077 85 E HN 0.761 nan 8.360 nan 0.000 0.512 89 T N -0.392 114.171 114.554 0.015 0.000 2.901 89 T HA 0.734 5.084 4.350 0.000 0.000 0.293 89 T C 0.689 175.387 174.700 -0.004 0.000 1.084 89 T CA 0.206 62.311 62.100 0.007 0.000 1.008 89 T CB 1.642 70.517 68.868 0.012 0.000 1.170 89 T HN 0.150 nan 8.240 nan 0.000 0.509 90 S N -0.615 115.079 115.700 -0.009 0.000 2.383 90 S HA -0.108 4.362 4.470 0.000 0.000 0.227 90 S C 2.034 176.616 174.600 -0.029 0.000 1.026 90 S CA 1.279 59.467 58.200 -0.019 0.000 0.981 90 S CB -0.903 62.287 63.200 -0.017 0.000 0.818 90 S HN 0.772 nan 8.310 nan 0.000 0.472 91 c N 1.430 120.016 118.600 -0.024 0.000 2.432 91 c HA 0.021 4.591 4.570 0.000 0.000 0.277 91 c C 2.619 176.684 174.090 -0.041 0.000 1.249 91 c CA 0.800 57.110 56.329 -0.032 0.000 1.725 91 c CB -1.066 41.431 42.510 -0.021 0.000 2.028 91 c HN 0.626 nan 8.230 nan 0.000 0.477 92 K N 0.856 121.247 120.400 -0.015 0.000 2.097 92 K HA -0.198 4.122 4.320 0.000 0.000 0.206 92 K C 2.062 178.570 176.600 -0.154 0.000 1.049 92 K CA 1.524 57.802 56.287 -0.014 0.000 0.933 92 K CB -0.156 32.385 32.500 0.068 0.000 0.717 92 K HN 0.316 nan 8.250 nan 0.000 0.442 93 K N 1.596 121.935 120.400 -0.101 0.000 2.001 93 K HA -0.080 4.240 4.320 0.000 0.000 0.208 93 K C 1.894 178.410 176.600 -0.140 0.000 1.048 93 K CA 1.463 57.680 56.287 -0.117 0.000 0.932 93 K CB -0.027 32.437 32.500 -0.060 0.000 0.715 93 K HN 0.004 nan 8.250 nan 0.000 0.437 94 R N 0.129 120.569 120.500 -0.100 0.000 2.092 94 R HA 0.002 4.342 4.340 0.000 0.000 0.231 94 R C 2.471 178.716 176.300 -0.092 0.000 1.119 94 R CA 1.624 57.676 56.100 -0.080 0.000 0.970 94 R CB -0.517 29.752 30.300 -0.053 0.000 0.864 94 R HN 0.260 nan 8.270 nan 0.000 0.440 95 I N 0.326 120.818 120.570 -0.129 0.000 2.202 95 I HA -0.334 3.836 4.170 0.000 0.000 0.242 95 I C 2.840 178.849 176.117 -0.181 0.000 1.091 95 I CA 0.978 62.213 61.300 -0.108 0.000 1.368 95 I CB -0.424 37.527 38.000 -0.082 0.000 1.058 95 I HN 0.286 nan 8.210 nan 0.000 0.410 96 c N 1.309 119.573 118.600 -0.559 0.000 2.413 96 c HA -0.155 4.415 4.570 0.000 0.000 0.277 96 c C 2.768 176.692 174.090 -0.277 0.000 1.265 96 c CA 1.135 57.004 56.329 -0.766 0.000 1.752 96 c CB -0.984 40.939 42.510 -0.980 0.000 1.998 96 c HN 0.438 nan 8.230 nan 0.000 0.489 97 E N -0.262 119.834 120.200 -0.174 0.000 2.204 97 E HA -0.127 4.223 4.350 0.000 0.000 0.194 97 E C 2.257 178.843 176.600 -0.024 0.000 0.989 97 E CA 1.297 57.644 56.400 -0.087 0.000 0.824 97 E CB -0.569 29.092 29.700 -0.066 0.000 0.756 97 E HN 0.773 nan 8.360 nan 0.000 0.477 98 c N 1.209 119.830 118.600 0.035 0.000 2.466 98 c HA -0.084 4.486 4.570 0.000 0.000 0.278 98 c C 2.221 176.438 174.090 0.212 0.000 1.288 98 c CA 0.457 56.862 56.329 0.125 0.000 1.722 98 c CB -0.608 42.026 42.510 0.206 0.000 2.017 98 c HN 0.385 nan 8.230 nan 0.000 0.488 99 D N 0.757 121.290 120.400 0.221 0.000 2.117 99 D HA -0.130 4.510 4.640 0.000 0.000 0.198 99 D C 2.118 178.401 176.300 -0.028 0.000 0.982 99 D CA 1.034 55.126 54.000 0.154 0.000 0.828 99 D CB -0.511 40.429 40.800 0.233 0.000 0.967 99 D HN 0.533 nan 8.370 nan 0.000 0.464 100 K N 0.919 121.279 120.400 -0.067 0.000 2.032 100 K HA -0.162 4.158 4.320 0.000 0.000 0.209 100 K C 2.030 178.578 176.600 -0.086 0.000 1.048 100 K CA 1.532 57.750 56.287 -0.115 0.000 0.927 100 K CB -0.101 32.328 32.500 -0.119 0.000 0.712 100 K HN 0.027 nan 8.250 nan 0.000 0.441 101 A N 0.798 123.588 122.820 -0.050 0.000 1.908 101 A HA -0.142 4.178 4.320 0.000 0.000 0.218 101 A C 2.270 179.811 177.584 -0.072 0.000 1.181 101 A CA 1.806 53.816 52.037 -0.045 0.000 0.627 101 A CB -0.822 18.169 19.000 -0.016 0.000 0.818 101 A HN 0.282 nan 8.150 nan 0.000 0.445 102 V N -0.468 119.392 119.914 -0.090 0.000 2.453 102 V HA -0.064 4.056 4.120 0.000 0.000 0.247 102 V C 2.774 178.726 176.094 -0.236 0.000 1.048 102 V CA 2.001 64.186 62.300 -0.191 0.000 1.049 102 V CB -0.610 30.973 31.823 -0.400 0.000 0.672 102 V HN 0.600 nan 8.190 nan 0.000 0.457 103 A N -0.531 122.159 122.820 -0.216 0.000 1.902 103 A HA -0.147 4.173 4.320 0.000 0.000 0.217 103 A C 2.327 179.812 177.584 -0.164 0.000 1.181 103 A CA 2.174 54.085 52.037 -0.210 0.000 0.623 103 A CB -0.769 18.131 19.000 -0.166 0.000 0.818 103 A HN 0.412 nan 8.150 nan 0.000 0.443 104 V N -1.185 118.655 119.914 -0.123 0.000 2.427 104 V HA -0.276 3.844 4.120 0.000 0.000 0.248 104 V C 2.660 178.700 176.094 -0.090 0.000 1.051 104 V CA 1.857 64.103 62.300 -0.090 0.000 1.048 104 V CB -0.897 30.885 31.823 -0.069 0.000 0.666 104 V HN 0.802 nan 8.190 nan 0.000 0.456 105 c N -0.269 118.269 118.600 -0.103 0.000 2.440 105 c HA -0.092 4.478 4.570 0.000 0.000 0.278 105 c C 2.582 176.608 174.090 -0.107 0.000 1.295 105 c CA 0.866 57.140 56.329 -0.092 0.000 1.738 105 c CB -1.097 41.357 42.510 -0.093 0.000 1.987 105 c HN 0.565 nan 8.230 nan 0.000 0.492 106 L N 0.433 121.550 121.223 -0.176 0.000 2.083 106 L HA -0.110 4.230 4.340 0.000 0.000 0.209 106 L C 2.933 179.738 176.870 -0.107 0.000 1.083 106 L CA 1.761 56.473 54.840 -0.214 0.000 0.752 106 L CB -0.832 40.924 42.059 -0.504 0.000 0.899 106 L HN 0.400 nan 8.230 nan 0.000 0.433 107 R N 0.892 121.332 120.500 -0.099 0.000 2.066 107 R HA -0.222 4.118 4.340 0.000 0.000 0.232 107 R C 2.348 178.632 176.300 -0.027 0.000 1.131 107 R CA 1.645 57.715 56.100 -0.051 0.000 0.955 107 R CB -0.058 30.211 30.300 -0.052 0.000 0.851 107 R HN 0.004 nan 8.270 nan 0.000 0.432 108 K N 0.853 121.233 120.400 -0.033 0.000 2.152 108 K HA -0.090 4.230 4.320 0.000 0.000 0.206 108 K C 0.774 177.372 176.600 -0.003 0.000 1.048 108 K CA 1.668 57.944 56.287 -0.019 0.000 0.933 108 K CB 0.017 32.503 32.500 -0.024 0.000 0.721 108 K HN 0.281 nan 8.250 nan 0.000 0.447 109 N N 0.302 119.003 118.700 0.002 0.000 2.238 109 N HA 0.057 4.797 4.740 0.000 0.000 0.222 109 N C 0.880 176.431 175.510 0.067 0.000 1.133 109 N CA 0.002 53.070 53.050 0.030 0.000 0.854 109 N CB 0.377 38.880 38.487 0.026 0.000 1.041 109 N HN 0.165 nan 8.380 nan 0.000 0.510 110 L N 1.493 122.750 121.223 0.056 0.000 2.079 110 L HA -0.207 4.133 4.340 0.000 0.000 0.210 110 L C 2.129 179.049 176.870 0.084 0.000 1.081 110 L CA 1.160 56.045 54.840 0.075 0.000 0.752 110 L CB -0.279 41.795 42.059 0.026 0.000 0.896 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 N N -0.901 117.833 118.700 0.058 0.000 2.573 111 N HA -0.149 4.591 4.740 0.000 0.000 0.187 111 N C 1.212 176.766 175.510 0.074 0.000 1.107 111 N CA 1.621 54.703 53.050 0.053 0.000 0.918 111 N CB -0.416 38.091 38.487 0.033 0.000 0.966 111 N HN 0.417 nan 8.380 nan 0.000 0.448 112 T N -4.758 109.855 114.554 0.099 0.000 3.084 112 T HA 0.090 4.440 4.350 0.000 0.000 0.270 112 T C 0.107 174.896 174.700 0.148 0.000 1.008 112 T CA -0.820 61.341 62.100 0.101 0.000 0.900 112 T CB -0.871 68.047 68.868 0.083 0.000 1.084 112 T HN 0.178 nan 8.240 nan 0.000 0.538 113 Y N 3.125 123.450 120.300 0.042 0.000 2.810 113 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 113 Y C 0.136 176.085 175.900 0.082 0.000 1.243 113 Y CA -0.069 58.064 58.100 0.054 0.000 1.537 113 Y CB 0.332 38.769 38.460 -0.040 0.000 1.265 113 Y HN 0.171 nan 8.280 nan 0.000 0.572 114 N N 5.254 123.865 118.700 -0.148 0.000 2.518 114 N HA 0.142 4.882 4.740 0.000 0.000 0.254 114 N C 0.226 175.557 175.510 -0.299 0.000 0.979 114 N CA -0.482 52.426 53.050 -0.237 0.000 0.930 114 N CB 1.389 39.524 38.487 -0.587 0.000 1.152 114 N HN 0.603 nan 8.380 nan 0.000 0.505 115 K N 1.851 122.230 120.400 -0.036 0.000 2.228 115 K HA -0.194 4.126 4.320 0.000 0.000 0.205 115 K C 1.355 177.905 176.600 -0.082 0.000 1.045 115 K CA 1.360 57.675 56.287 0.047 0.000 0.931 115 K CB 0.027 32.583 32.500 0.093 0.000 0.727 115 K HN 0.654 nan 8.250 nan 0.000 0.458 116 K N -1.043 119.225 120.400 -0.220 0.000 2.525 116 K HA -0.059 4.261 4.320 0.000 0.000 0.192 116 K C 0.471 177.018 176.600 -0.088 0.000 1.029 116 K CA 0.951 57.142 56.287 -0.159 0.000 1.029 116 K CB 0.077 32.473 32.500 -0.174 0.000 0.814 116 K HN 0.050 nan 8.250 nan 0.000 0.503 117 Y N 0.802 120.918 120.300 -0.306 0.000 2.444 117 Y HA 0.199 4.749 4.550 0.000 0.000 0.249 117 Y C 1.773 177.263 175.900 -0.682 0.000 1.134 117 Y CA -0.548 57.211 58.100 -0.568 0.000 1.261 117 Y CB 0.008 37.792 38.460 -1.126 0.000 1.143 117 Y HN 0.033 nan 8.280 nan 0.000 0.523 118 T N -0.486 113.859 114.554 -0.349 0.000 2.699 118 T HA -0.239 4.111 4.350 0.000 0.000 0.268 118 T C 0.387 174.717 174.700 -0.618 0.000 1.036 118 T CA 1.840 63.689 62.100 -0.419 0.000 1.147 118 T CB -0.460 68.078 68.868 -0.550 0.000 0.862 118 T HN 0.346 nan 8.240 nan 0.000 0.446 119 Y N -0.406 119.879 120.300 -0.025 0.000 2.617 119 Y HA 0.410 4.960 4.550 -0.000 0.000 0.328 119 Y C -0.207 175.636 175.900 -0.095 0.000 0.946 119 Y CA -1.617 56.457 58.100 -0.044 0.000 1.241 119 Y CB -0.345 38.079 38.460 -0.060 0.000 1.226 119 Y HN 0.094 nan 8.280 nan 0.000 0.582 120 Y N 5.482 125.677 120.300 -0.175 0.000 2.650 120 Y HA 0.088 4.638 4.550 0.000 0.000 0.331 120 Y C -1.898 173.785 175.900 -0.362 0.000 1.165 120 Y CA -2.870 55.063 58.100 -0.278 0.000 1.473 120 Y CB 0.515 38.806 38.460 -0.281 0.000 1.224 120 Y HN 0.189 nan 8.280 nan 0.000 0.533 121 P HA -0.007 nan 4.420 nan 0.000 0.271 121 P C -0.468 176.351 177.300 -0.802 0.000 1.233 121 P CA -0.028 62.498 63.100 -0.956 0.000 0.764 121 P CB 0.693 31.375 31.700 -1.697 0.000 0.825 125 W N 1.940 122.968 121.300 -0.452 0.000 3.077 125 W HA 0.454 5.114 4.660 -0.000 0.000 0.266 125 W C 0.234 176.703 176.519 -0.084 0.000 1.300 125 W CA -0.735 56.405 57.345 -0.341 0.000 1.586 125 W CB -0.249 28.782 29.460 -0.714 0.000 1.103 125 W HN 0.030 nan 8.180 nan 0.000 0.652 126 c N 2.600 121.297 118.600 0.162 0.000 2.192 126 c HA 0.246 4.816 4.570 0.000 0.000 0.337 126 c C 1.385 175.518 174.090 0.072 0.000 1.103 126 c CA -0.667 55.723 56.329 0.103 0.000 1.581 126 c CB -0.357 42.148 42.510 -0.008 0.000 2.070 126 c HN 0.061 nan 8.230 nan 0.000 0.485 127 K N 1.518 121.959 120.400 0.069 0.000 2.358 127 K HA 0.160 4.480 4.320 0.000 0.000 0.200 127 K C 1.126 177.754 176.600 0.047 0.000 1.030 127 K CA 0.003 56.325 56.287 0.059 0.000 1.097 127 K CB 0.566 33.096 32.500 0.049 0.000 0.862 127 K HN 0.782 nan 8.250 nan 0.000 0.534 128 G N 1.149 109.979 108.800 0.049 0.000 2.651 128 G HA2 0.061 4.021 3.960 0.000 0.000 0.260 128 G HA3 0.061 4.021 3.960 0.000 0.000 0.260 128 G C -0.138 174.798 174.900 0.060 0.000 1.216 128 G CA -0.414 44.717 45.100 0.053 0.000 0.913 128 G HN 0.012 nan 8.290 nan 0.000 0.535 129 D N -0.812 119.623 120.400 0.058 0.000 2.371 129 D HA 0.069 4.709 4.640 0.000 0.000 0.242 129 D C 0.424 176.774 176.300 0.084 0.000 1.218 129 D CA 0.324 54.359 54.000 0.059 0.000 0.945 129 D CB 1.390 42.218 40.800 0.045 0.000 1.137 129 D HN 0.097 nan 8.370 nan 0.000 0.464 130 I N 1.985 122.603 120.570 0.079 0.000 2.256 130 I HA -0.006 4.164 4.170 0.000 0.000 0.294 130 I C 0.733 176.897 176.117 0.078 0.000 1.127 130 I CA -0.352 61.009 61.300 0.102 0.000 1.247 130 I CB 0.074 38.127 38.000 0.087 0.000 1.460 130 I HN -0.040 nan 8.210 nan 0.000 0.511 131 E N 6.261 126.508 120.200 0.078 0.000 2.398 131 E HA 0.152 4.502 4.350 0.000 0.000 0.263 131 E C 0.084 176.696 176.600 0.020 0.000 1.046 131 E CA -0.106 56.316 56.400 0.037 0.000 0.908 131 E CB 0.964 30.675 29.700 0.019 0.000 0.963 131 E HN 0.418 nan 8.360 nan 0.000 0.431 132 K N 0.624 121.029 120.400 0.009 0.000 2.187 132 K HA 0.090 4.410 4.320 0.000 0.000 0.247 132 K C 0.280 176.869 176.600 -0.019 0.000 1.019 132 K CA -0.388 55.899 56.287 0.001 0.000 0.893 132 K CB 0.441 32.941 32.500 -0.000 0.000 1.025 132 K HN 0.471 nan 8.250 nan 0.000 0.500 133 c N 0.000 118.587 118.600 -0.022 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.304 56.329 -0.041 0.000 1.963 133 c CB 0.000 42.489 42.510 -0.035 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568