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 2gnn_1_D DATA FIRST_RESID 14 DATA SEQUENCE TKGWSEVLKG SEcKPRPIVV PVSETHPELT SQRFNPPCVT LMRcGGCcND DATA SEQUENCE ESLEcVPTEE VNVTMELLGA SGSGSNGMQR LSFVEHKKcD cRP 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.720 174.700 0.034 0.000 1.109 14 T CA 0.000 62.117 62.100 0.028 0.000 1.349 14 T CB 0.000 68.885 68.868 0.029 0.000 0.612 15 K N 1.810 122.233 120.400 0.038 0.000 2.322 15 K HA 0.497 4.817 4.320 -0.000 0.000 0.283 15 K C 1.130 177.769 176.600 0.066 0.000 1.042 15 K CA -0.446 55.864 56.287 0.040 0.000 0.958 15 K CB 0.897 33.414 32.500 0.029 0.000 0.984 15 K HN 0.704 nan 8.250 nan 0.000 0.473 16 G N 1.883 110.721 108.800 0.064 0.000 2.544 16 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.242 16 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.242 16 G C 0.595 175.584 174.900 0.148 0.000 1.247 16 G CA -0.520 44.643 45.100 0.104 0.000 0.840 16 G HN 0.995 nan 8.290 nan 0.000 0.578 17 W N 1.365 122.665 121.300 -0.000 0.000 2.331 17 W HA -0.197 4.463 4.660 -0.000 0.000 0.291 17 W C 1.929 178.448 176.519 0.000 0.000 1.214 17 W CA 1.339 58.684 57.345 0.000 0.000 1.228 17 W CB -0.133 29.327 29.460 0.000 0.000 1.135 17 W HN 0.521 nan 8.180 nan 0.000 0.537 18 S N 0.252 115.897 115.700 -0.092 0.000 2.368 18 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 18 S C 1.612 176.091 174.600 -0.202 0.000 1.030 18 S CA 1.658 59.737 58.200 -0.201 0.000 0.999 18 S CB -0.479 62.685 63.200 -0.059 0.000 0.844 18 S HN 0.403 nan 8.310 nan 0.000 0.459 19 E N 0.627 120.760 120.200 -0.111 0.000 2.112 19 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 19 E C 1.927 178.459 176.600 -0.112 0.000 0.979 19 E CA 0.675 57.022 56.400 -0.089 0.000 0.814 19 E CB 0.082 29.760 29.700 -0.037 0.000 0.762 19 E HN 0.285 nan 8.360 nan 0.000 0.460 20 V N 1.374 121.215 119.914 -0.121 0.000 2.427 20 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 20 V C 2.385 178.349 176.094 -0.217 0.000 1.051 20 V CA 1.139 63.373 62.300 -0.110 0.000 1.048 20 V CB -0.401 31.419 31.823 -0.004 0.000 0.666 20 V HN 0.257 nan 8.190 nan 0.000 0.456 21 L N 0.198 121.162 121.223 -0.431 0.000 2.005 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 21 L C 2.341 179.053 176.870 -0.263 0.000 1.072 21 L CA 2.030 56.581 54.840 -0.482 0.000 0.744 21 L CB -0.541 41.046 42.059 -0.787 0.000 0.895 21 L HN 0.150 nan 8.230 nan 0.000 0.433 22 K N -1.150 119.116 120.400 -0.223 0.000 2.525 22 K HA 0.000 4.320 4.320 -0.000 0.000 0.192 22 K C 1.704 178.245 176.600 -0.099 0.000 1.029 22 K CA 0.656 56.861 56.287 -0.138 0.000 1.029 22 K CB -0.167 32.263 32.500 -0.116 0.000 0.814 22 K HN 0.493 nan 8.250 nan 0.000 0.503 23 G N -0.359 108.380 108.800 -0.101 0.000 2.603 23 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 23 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 23 G C 1.139 176.006 174.900 -0.055 0.000 1.140 23 G CA 0.565 45.625 45.100 -0.066 0.000 0.800 23 G HN 0.367 nan 8.290 nan 0.000 0.533 24 S N -0.473 115.186 115.700 -0.069 0.000 2.557 24 S HA 0.237 4.707 4.470 -0.000 0.000 0.223 24 S C 0.453 175.026 174.600 -0.045 0.000 0.969 24 S CA -0.337 57.833 58.200 -0.049 0.000 0.927 24 S CB 0.190 63.362 63.200 -0.047 0.000 0.806 24 S HN 0.400 nan 8.310 nan 0.000 0.489 25 E N 1.114 121.282 120.200 -0.054 0.000 2.442 25 E HA 0.024 4.374 4.350 -0.000 0.000 0.262 25 E C -0.289 176.297 176.600 -0.025 0.000 1.004 25 E CA -0.200 56.174 56.400 -0.044 0.000 0.928 25 E CB 0.498 30.169 29.700 -0.048 0.000 0.937 25 E HN 0.522 nan 8.360 nan 0.000 0.446 26 c N 6.614 125.204 118.600 -0.018 0.000 2.624 26 c HA 0.349 4.919 4.570 -0.000 0.000 0.397 26 c C -0.419 173.670 174.090 -0.002 0.000 1.331 26 c CA -0.040 56.286 56.329 -0.006 0.000 1.716 26 c CB -1.845 40.663 42.510 -0.003 0.000 2.452 26 c HN 0.708 nan 8.230 nan 0.000 0.586 27 K N 4.869 125.273 120.400 0.007 0.000 2.658 27 K HA 0.580 4.900 4.320 -0.000 0.000 0.293 27 K C -3.434 173.182 176.600 0.026 0.000 1.026 27 K CA -1.413 54.881 56.287 0.011 0.000 0.871 27 K CB 0.663 33.162 32.500 -0.002 0.000 1.524 27 K HN 0.172 nan 8.250 nan 0.000 0.400 28 P HA 0.230 nan 4.420 nan 0.000 0.271 28 P C -1.305 175.998 177.300 0.005 0.000 1.220 28 P CA -0.241 62.881 63.100 0.037 0.000 0.768 28 P CB 0.538 32.264 31.700 0.044 0.000 0.848 29 R N 4.092 124.587 120.500 -0.009 0.000 2.686 29 R HA 0.471 4.811 4.340 -0.000 0.000 0.283 29 R C -2.543 173.733 176.300 -0.040 0.000 0.978 29 R CA -2.317 53.770 56.100 -0.022 0.000 0.897 29 R CB 1.797 32.087 30.300 -0.017 0.000 1.192 29 R HN 0.335 nan 8.270 nan 0.000 0.457 30 P HA 0.098 nan 4.420 nan 0.000 0.271 30 P C -0.762 176.507 177.300 -0.051 0.000 1.220 30 P CA 0.149 63.217 63.100 -0.052 0.000 0.768 30 P CB 0.537 32.210 31.700 -0.045 0.000 0.848 31 I N 0.075 120.607 120.570 -0.063 0.000 2.802 31 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 31 I C -0.995 175.085 176.117 -0.061 0.000 1.176 31 I CA -1.472 59.795 61.300 -0.054 0.000 1.025 31 I CB 2.400 40.370 38.000 -0.049 0.000 1.243 31 I HN -0.085 nan 8.210 nan 0.000 0.424 32 V N 5.562 125.446 119.914 -0.049 0.000 2.461 32 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 32 V C 0.217 176.286 176.094 -0.042 0.000 1.047 32 V CA -0.307 61.963 62.300 -0.050 0.000 0.955 32 V CB 1.077 32.877 31.823 -0.038 0.000 0.988 32 V HN 0.643 nan 8.190 nan 0.000 0.471 33 V N 3.946 123.830 119.914 -0.049 0.000 2.735 33 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 33 V C -2.847 173.233 176.094 -0.023 0.000 1.061 33 V CA -2.928 59.354 62.300 -0.029 0.000 0.913 33 V CB 2.017 33.828 31.823 -0.021 0.000 1.005 33 V HN 0.649 nan 8.190 nan 0.000 0.428 34 P HA 0.226 nan 4.420 nan 0.000 0.267 34 P C 0.957 178.247 177.300 -0.017 0.000 1.205 34 P CA 0.044 63.145 63.100 0.001 0.000 0.765 34 P CB 1.252 32.964 31.700 0.020 0.000 0.828 35 V N 2.720 122.591 119.914 -0.072 0.000 2.490 35 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 35 V C 2.295 178.177 176.094 -0.353 0.000 1.061 35 V CA 2.597 64.770 62.300 -0.211 0.000 1.064 35 V CB -1.256 30.309 31.823 -0.431 0.000 0.670 35 V HN 0.676 nan 8.190 nan 0.000 0.461 36 S N 0.000 115.592 115.700 -0.181 0.000 2.399 36 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 36 S C 1.769 176.394 174.600 0.041 0.000 1.022 36 S CA 1.611 59.832 58.200 0.034 0.000 0.983 36 S CB -0.422 62.914 63.200 0.226 0.000 0.803 36 S HN 0.715 nan 8.310 nan 0.000 0.480 37 E N 0.975 121.188 120.200 0.021 0.000 2.274 37 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 37 E C 2.224 178.822 176.600 -0.002 0.000 0.996 37 E CA 1.316 57.728 56.400 0.019 0.000 0.840 37 E CB -0.208 29.502 29.700 0.018 0.000 0.772 37 E HN 0.915 nan 8.360 nan 0.000 0.491 38 T N -2.022 112.537 114.554 0.009 0.000 3.023 38 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 38 T C 0.990 175.548 174.700 -0.236 0.000 1.093 38 T CA 0.710 62.789 62.100 -0.035 0.000 1.129 38 T CB 0.059 69.024 68.868 0.160 0.000 0.899 38 T HN 0.121 nan 8.240 nan 0.000 0.491 39 H N 1.253 120.247 119.070 -0.127 0.000 2.439 39 H HA 0.262 4.818 4.556 -0.000 0.000 0.230 39 H C -2.084 173.245 175.328 0.002 0.000 1.420 39 H CA -1.452 54.535 56.048 -0.101 0.000 1.305 39 H CB 1.514 31.181 29.762 -0.159 0.000 1.667 39 H HN 0.314 nan 8.280 nan 0.000 0.515 40 P HA -0.075 nan 4.420 nan 0.000 0.230 40 P C 1.033 178.381 177.300 0.080 0.000 1.158 40 P CA 0.794 63.937 63.100 0.072 0.000 0.769 40 P CB 0.479 32.195 31.700 0.028 0.000 0.807 41 E N -0.158 120.087 120.200 0.074 0.000 2.285 41 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 41 E C 0.760 177.416 176.600 0.093 0.000 0.997 41 E CA 0.184 56.623 56.400 0.065 0.000 0.845 41 E CB -0.157 29.569 29.700 0.044 0.000 0.782 41 E HN 0.342 nan 8.360 nan 0.000 0.491 42 L N 3.181 124.498 121.223 0.156 0.000 2.384 42 L HA 0.073 4.413 4.340 -0.000 0.000 0.258 42 L C 0.537 177.489 176.870 0.137 0.000 1.266 42 L CA -0.346 54.596 54.840 0.170 0.000 1.162 42 L CB -0.616 41.635 42.059 0.319 0.000 1.375 42 L HN 0.057 nan 8.230 nan 0.000 0.420 43 T N -2.847 111.750 114.554 0.072 0.000 2.847 43 T HA 0.271 4.620 4.350 -0.000 0.000 0.279 43 T C 0.879 175.584 174.700 0.008 0.000 0.984 43 T CA -0.668 61.462 62.100 0.051 0.000 0.988 43 T CB 1.539 70.429 68.868 0.037 0.000 1.040 43 T HN 0.334 nan 8.240 nan 0.000 0.528 44 S N 0.489 116.190 115.700 0.001 0.000 3.614 44 S HA -0.160 4.310 4.470 -0.000 0.000 0.360 44 S C -0.029 174.531 174.600 -0.067 0.000 1.023 44 S CA 1.190 59.375 58.200 -0.024 0.000 1.114 44 S CB -1.939 61.250 63.200 -0.018 0.000 0.907 44 S HN 1.120 nan 8.310 nan 0.000 0.470 45 Q N -1.106 118.629 119.800 -0.109 0.000 2.590 45 Q HA 0.742 5.082 4.340 -0.000 0.000 0.295 45 Q C -1.103 174.715 176.000 -0.303 0.000 0.973 45 Q CA -1.372 54.296 55.803 -0.225 0.000 0.768 45 Q CB 1.294 29.839 28.738 -0.321 0.000 1.479 45 Q HN 0.138 nan 8.270 nan 0.000 0.419 46 R N 0.347 120.617 120.500 -0.384 0.000 2.854 46 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 46 R C -1.215 174.763 176.300 -0.536 0.000 0.996 46 R CA -0.644 55.274 56.100 -0.303 0.000 0.961 46 R CB 1.344 31.572 30.300 -0.120 0.000 1.182 46 R HN 0.593 nan 8.270 nan 0.000 0.479 47 F N 0.398 120.356 119.950 0.014 0.000 2.532 47 F HA 0.434 4.961 4.527 0.000 0.000 0.321 47 F C 0.358 176.164 175.800 0.010 0.000 1.089 47 F CA -0.793 57.216 58.000 0.015 0.000 0.926 47 F CB 1.802 40.820 39.000 0.029 0.000 1.168 47 F HN 0.118 nan 8.300 nan 0.000 0.459 48 N N 3.610 122.414 118.700 0.173 0.000 2.491 48 N HA 0.299 5.039 4.740 -0.000 0.000 0.274 48 N C -3.030 172.531 175.510 0.085 0.000 1.023 48 N CA -1.328 51.780 53.050 0.097 0.000 0.902 48 N CB 2.289 40.804 38.487 0.048 0.000 1.267 48 N HN 0.222 nan 8.380 nan 0.000 0.503 49 P HA 0.213 nan 4.420 nan 0.000 0.274 49 P C -2.019 175.334 177.300 0.089 0.000 1.231 49 P CA -0.983 62.149 63.100 0.053 0.000 0.790 49 P CB 1.010 32.718 31.700 0.014 0.000 0.951 50 P HA 0.038 nan 4.420 nan 0.000 0.245 50 P C 0.119 177.450 177.300 0.052 0.000 1.212 50 P CA 0.440 63.614 63.100 0.123 0.000 0.774 50 P CB -0.065 31.699 31.700 0.107 0.000 0.999 51 C N -0.733 118.573 119.300 0.010 0.000 2.712 51 C HA 0.834 5.294 4.460 -0.000 0.000 0.308 51 C C -0.247 174.700 174.990 -0.073 0.000 1.201 51 C CA -1.128 57.872 59.018 -0.029 0.000 1.554 51 C CB 1.643 29.371 27.740 -0.019 0.000 2.117 51 C HN 0.088 nan 8.230 nan 0.000 0.480 52 V N 0.307 120.148 119.914 -0.123 0.000 3.040 52 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 52 V C -0.190 175.805 176.094 -0.165 0.000 1.115 52 V CA -0.319 61.866 62.300 -0.192 0.000 0.998 52 V CB 1.492 33.083 31.823 -0.386 0.000 1.042 52 V HN 0.962 nan 8.190 nan 0.000 0.433 53 T N 4.173 118.630 114.554 -0.162 0.000 2.767 53 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 53 T C -0.386 174.222 174.700 -0.154 0.000 0.963 53 T CA -0.128 61.895 62.100 -0.129 0.000 1.019 53 T CB 0.527 69.338 68.868 -0.095 0.000 0.923 53 T HN 0.604 nan 8.240 nan 0.000 0.468 54 L N 2.989 124.133 121.223 -0.133 0.000 2.370 54 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 54 L C -0.134 176.666 176.870 -0.117 0.000 1.002 54 L CA -1.310 53.453 54.840 -0.129 0.000 0.818 54 L CB 1.847 43.833 42.059 -0.121 0.000 1.325 54 L HN 0.329 nan 8.230 nan 0.000 0.418 55 M N 3.088 122.623 119.600 -0.109 0.000 2.146 55 M HA 0.372 4.852 4.480 -0.000 0.000 0.352 55 M C -0.369 175.799 176.300 -0.221 0.000 1.343 55 M CA 0.214 55.450 55.300 -0.106 0.000 1.115 55 M CB 0.230 32.800 32.600 -0.050 0.000 1.657 55 M HN 0.456 nan 8.290 nan 0.000 0.471 56 R N 1.295 121.663 120.500 -0.220 0.000 2.771 56 R HA 0.477 4.817 4.340 -0.000 0.000 0.274 56 R C -1.192 175.089 176.300 -0.032 0.000 0.987 56 R CA -0.582 55.289 56.100 -0.381 0.000 0.908 56 R CB 1.949 32.063 30.300 -0.310 0.000 1.213 56 R HN 0.689 nan 8.270 nan 0.000 0.468 57 c N 1.275 120.031 118.600 0.260 0.000 2.632 57 c HA 0.641 5.211 4.570 -0.000 0.000 0.415 57 c C 1.106 175.248 174.090 0.086 0.000 1.332 57 c CA 0.167 56.612 56.329 0.193 0.000 1.874 57 c CB -0.161 42.476 42.510 0.211 0.000 2.596 57 c HN 0.848 nan 8.230 nan 0.000 0.590 58 G N 1.098 109.925 108.800 0.045 0.000 2.608 58 G HA2 0.805 4.765 3.960 -0.000 0.000 0.291 58 G HA3 0.805 4.765 3.960 -0.000 0.000 0.291 58 G C -0.620 174.286 174.900 0.011 0.000 1.425 58 G CA 0.398 45.512 45.100 0.022 0.000 0.787 58 G HN 1.568 nan 8.290 nan 0.000 0.484 59 G N -2.029 106.774 108.800 0.005 0.000 2.331 59 G HA2 0.481 4.441 3.960 -0.000 0.000 0.479 59 G HA3 0.481 4.441 3.960 -0.000 0.000 0.479 59 G C -0.243 174.658 174.900 0.001 0.000 1.262 59 G CA 0.315 45.414 45.100 -0.002 0.000 1.029 59 G HN 2.379 nan 8.290 nan 0.000 0.487 60 C N -1.745 117.554 119.300 -0.003 0.000 2.802 60 C HA 0.851 5.311 4.460 -0.000 0.000 0.307 60 C C 0.658 175.648 174.990 0.000 0.000 1.222 60 C CA -0.909 58.111 59.018 0.002 0.000 1.580 60 C CB 0.803 28.546 27.740 0.005 0.000 2.119 60 C HN 1.164 nan 8.230 nan 0.000 0.479 61 c N 2.327 120.930 118.600 0.004 0.000 2.405 61 c HA 0.391 4.961 4.570 -0.000 0.000 0.365 61 c C 1.130 175.226 174.090 0.009 0.000 1.233 61 c CA -0.029 56.302 56.329 0.004 0.000 2.230 61 c CB 0.143 42.656 42.510 0.004 0.000 2.443 61 c HN 0.969 nan 8.230 nan 0.000 0.556 62 N N 1.749 120.455 118.700 0.010 0.000 2.410 62 N HA 0.148 4.888 4.740 -0.000 0.000 0.231 62 N C -0.835 174.686 175.510 0.019 0.000 1.172 62 N CA 0.447 53.508 53.050 0.019 0.000 0.849 62 N CB -0.218 38.282 38.487 0.023 0.000 1.116 62 N HN 0.747 nan 8.380 nan 0.000 0.485 63 D N -1.668 118.740 120.400 0.014 0.000 2.947 63 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 63 D C 0.707 177.014 176.300 0.011 0.000 1.230 63 D CA -0.467 53.540 54.000 0.013 0.000 0.871 63 D CB 1.411 42.217 40.800 0.010 0.000 1.671 63 D HN -0.206 nan 8.370 nan 0.000 0.507 64 E N 1.013 121.219 120.200 0.011 0.000 2.077 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 64 E C 1.293 177.897 176.600 0.008 0.000 0.989 64 E CA 1.925 58.331 56.400 0.010 0.000 0.800 64 E CB 0.065 29.771 29.700 0.010 0.000 0.746 64 E HN 0.358 nan 8.360 nan 0.000 0.452 65 S N -0.780 114.924 115.700 0.006 0.000 2.575 65 S HA 0.197 4.667 4.470 -0.000 0.000 0.215 65 S C 0.834 175.436 174.600 0.004 0.000 0.966 65 S CA -0.376 57.827 58.200 0.005 0.000 0.911 65 S CB -0.120 63.083 63.200 0.004 0.000 0.780 65 S HN 0.084 nan 8.310 nan 0.000 0.514 66 L N 1.120 122.346 121.223 0.004 0.000 2.490 66 L HA 0.567 4.907 4.340 -0.000 0.000 0.245 66 L C 0.364 177.236 176.870 0.003 0.000 1.185 66 L CA -0.425 54.416 54.840 0.003 0.000 0.813 66 L CB 0.696 42.757 42.059 0.003 0.000 1.233 66 L HN 0.322 nan 8.230 nan 0.000 0.489 67 E N -0.520 119.681 120.200 0.001 0.000 2.363 67 E HA 0.150 4.500 4.350 -0.000 0.000 0.281 67 E C -1.959 174.642 176.600 0.001 0.000 0.953 67 E CA -0.686 55.715 56.400 0.002 0.000 0.778 67 E CB 2.191 31.892 29.700 0.002 0.000 1.220 67 E HN 0.605 nan 8.360 nan 0.000 0.431 68 c N 5.463 124.066 118.600 0.005 0.000 2.256 68 c HA 0.658 5.228 4.570 -0.000 0.000 0.333 68 c C -0.262 173.833 174.090 0.009 0.000 1.183 68 c CA -0.101 56.232 56.329 0.007 0.000 1.692 68 c CB -1.497 41.020 42.510 0.012 0.000 2.274 68 c HN 0.391 nan 8.230 nan 0.000 0.509 69 V N 4.608 124.517 119.914 -0.008 0.000 3.040 69 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 69 V C -2.622 173.426 176.094 -0.076 0.000 1.115 69 V CA -2.322 59.959 62.300 -0.031 0.000 0.998 69 V CB 1.804 33.605 31.823 -0.037 0.000 1.042 69 V HN 0.658 nan 8.190 nan 0.000 0.433 70 P HA 0.212 nan 4.420 nan 0.000 0.271 70 P C 0.336 177.531 177.300 -0.176 0.000 1.220 70 P CA 0.295 63.217 63.100 -0.296 0.000 0.768 70 P CB 0.984 32.211 31.700 -0.788 0.000 0.848 71 T N -0.766 113.718 114.554 -0.116 0.000 3.248 71 T HA 0.333 4.683 4.350 -0.000 0.000 0.271 71 T C -0.016 174.646 174.700 -0.064 0.000 1.005 71 T CA -0.421 61.633 62.100 -0.076 0.000 0.902 71 T CB -0.179 68.661 68.868 -0.047 0.000 1.102 71 T HN 0.552 nan 8.240 nan 0.000 0.548 72 E N 0.324 120.474 120.200 -0.084 0.000 3.337 72 E HA 0.149 4.499 4.350 -0.000 0.000 0.344 72 E C -1.834 174.744 176.600 -0.037 0.000 1.073 72 E CA -0.340 56.032 56.400 -0.046 0.000 0.873 72 E CB 1.265 30.954 29.700 -0.018 0.000 1.231 72 E HN 0.501 nan 8.360 nan 0.000 0.474 73 E N 1.479 121.674 120.200 -0.009 0.000 2.336 73 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 73 E C -1.212 175.422 176.600 0.056 0.000 0.906 73 E CA -1.143 55.288 56.400 0.051 0.000 0.781 73 E CB 2.978 32.702 29.700 0.041 0.000 1.261 73 E HN 0.142 nan 8.360 nan 0.000 0.436 74 V N 1.874 121.836 119.914 0.080 0.000 2.888 74 V HA 0.249 4.369 4.120 -0.000 0.000 0.309 74 V C -1.026 175.111 176.094 0.071 0.000 1.114 74 V CA -1.066 61.270 62.300 0.060 0.000 0.940 74 V CB 2.287 34.141 31.823 0.052 0.000 1.021 74 V HN 0.606 nan 8.190 nan 0.000 0.426 75 N N 2.728 121.463 118.700 0.059 0.000 2.455 75 N HA 0.567 5.307 4.740 -0.000 0.000 0.280 75 N C -0.981 174.577 175.510 0.079 0.000 1.055 75 N CA -0.254 52.838 53.050 0.070 0.000 0.961 75 N CB 2.484 40.999 38.487 0.047 0.000 1.121 75 N HN 0.333 nan 8.380 nan 0.000 0.476 76 V N 1.670 121.655 119.914 0.119 0.000 2.588 76 V HA 0.280 4.399 4.120 -0.000 0.000 0.304 76 V C 0.098 176.304 176.094 0.186 0.000 1.042 76 V CA -0.600 61.772 62.300 0.120 0.000 0.877 76 V CB 2.168 34.049 31.823 0.097 0.000 0.996 76 V HN 0.629 nan 8.190 nan 0.000 0.425 77 T N 6.750 121.387 114.554 0.139 0.000 2.889 77 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 77 T C -0.253 174.545 174.700 0.164 0.000 0.995 77 T CA -0.156 62.042 62.100 0.163 0.000 1.092 77 T CB 0.637 69.561 68.868 0.093 0.000 0.954 77 T HN 0.485 nan 8.240 nan 0.000 0.506 78 M N 2.333 122.071 119.600 0.231 0.000 2.327 78 M HA 0.347 4.827 4.480 -0.000 0.000 0.298 78 M C -0.271 176.106 176.300 0.129 0.000 1.065 78 M CA -0.655 54.720 55.300 0.126 0.000 0.916 78 M CB 2.620 35.220 32.600 0.000 0.000 1.630 78 M HN 0.557 nan 8.290 nan 0.000 0.442 79 E N 3.552 123.793 120.200 0.067 0.000 2.289 79 E HA 0.561 4.911 4.350 -0.000 0.000 0.278 79 E C -1.578 175.057 176.600 0.058 0.000 1.032 79 E CA -0.505 55.932 56.400 0.061 0.000 0.854 79 E CB 0.860 30.583 29.700 0.039 0.000 1.046 79 E HN 0.504 nan 8.360 nan 0.000 0.409 80 L N 1.433 122.703 121.223 0.078 0.000 2.630 80 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 80 L C -1.647 175.275 176.870 0.087 0.000 1.072 80 L CA -1.209 53.681 54.840 0.083 0.000 0.885 80 L CB 0.468 42.594 42.059 0.112 0.000 1.502 80 L HN 0.391 nan 8.230 nan 0.000 0.406 81 L N 1.115 122.386 121.223 0.081 0.000 2.261 81 L HA 0.887 5.227 4.340 -0.000 0.000 0.289 81 L C 0.214 177.114 176.870 0.049 0.000 1.059 81 L CA 0.949 55.819 54.840 0.050 0.000 0.816 81 L CB 0.204 42.281 42.059 0.030 0.000 1.191 81 L HN 0.970 nan 8.230 nan 0.000 0.431 82 G N 3.153 111.957 108.800 0.007 0.000 3.253 82 G HA2 0.760 4.720 3.960 -0.000 0.000 0.175 82 G HA3 0.760 4.720 3.960 -0.000 0.000 0.175 82 G C -1.405 173.430 174.900 -0.107 0.000 1.098 82 G CA -0.124 44.917 45.100 -0.099 0.000 0.790 82 G HN 0.831 nan 8.290 nan 0.000 0.648 83 A N -0.084 122.658 122.820 -0.130 0.000 2.324 83 A HA 0.744 5.064 4.320 -0.000 0.000 0.330 83 A C 0.535 178.087 177.584 -0.054 0.000 1.165 83 A CA 0.357 52.336 52.037 -0.097 0.000 0.813 83 A CB 1.105 20.031 19.000 -0.124 0.000 1.197 83 A HN 1.587 nan 8.150 nan 0.000 0.484 84 S N 1.308 116.985 115.700 -0.039 0.000 2.646 84 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 84 S C 1.375 175.962 174.600 -0.023 0.000 1.168 84 S CA 0.093 58.279 58.200 -0.024 0.000 1.013 84 S CB 0.462 63.651 63.200 -0.019 0.000 1.098 84 S HN 1.418 nan 8.310 nan 0.000 0.544 85 G N 0.328 109.119 108.800 -0.015 0.000 2.479 85 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 85 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 85 G C 1.279 176.170 174.900 -0.015 0.000 1.115 85 G CA 0.897 45.990 45.100 -0.013 0.000 0.757 85 G HN 1.020 nan 8.290 nan 0.000 0.560 86 S N -1.284 114.405 115.700 -0.017 0.000 2.556 86 S HA 0.413 4.883 4.470 -0.000 0.000 0.216 86 S C 1.749 176.336 174.600 -0.022 0.000 0.970 86 S CA 0.851 59.041 58.200 -0.017 0.000 0.912 86 S CB 0.318 63.509 63.200 -0.014 0.000 0.790 86 S HN 1.424 nan 8.310 nan 0.000 0.504 87 G N 0.930 109.713 108.800 -0.030 0.000 2.176 87 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 87 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 87 G C 0.251 175.126 174.900 -0.043 0.000 0.979 87 G CA 0.191 45.267 45.100 -0.040 0.000 0.641 87 G HN 0.610 nan 8.290 nan 0.000 0.530 88 S N -0.046 115.634 115.700 -0.034 0.000 2.608 88 S HA 0.384 4.854 4.470 -0.000 0.000 0.261 88 S C 0.595 175.173 174.600 -0.038 0.000 1.314 88 S CA -0.209 57.972 58.200 -0.031 0.000 0.992 88 S CB 0.407 63.593 63.200 -0.022 0.000 0.935 88 S HN 0.507 nan 8.310 nan 0.000 0.564 89 N N 0.455 119.135 118.700 -0.033 0.000 2.468 89 N HA 0.463 5.203 4.740 -0.000 0.000 0.265 89 N C -0.041 175.455 175.510 -0.024 0.000 1.199 89 N CA 0.176 53.207 53.050 -0.033 0.000 0.928 89 N CB 0.570 39.042 38.487 -0.025 0.000 1.059 89 N HN 0.685 nan 8.380 nan 0.000 0.467 90 G N 1.250 110.035 108.800 -0.024 0.000 2.742 90 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 90 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 90 G C -0.784 174.114 174.900 -0.004 0.000 1.436 90 G CA -0.775 44.317 45.100 -0.012 0.000 0.928 90 G HN 0.205 nan 8.290 nan 0.000 0.520 91 M N 0.808 120.411 119.600 0.006 0.000 2.249 91 M HA 0.252 4.731 4.480 -0.000 0.000 0.340 91 M C 0.173 176.487 176.300 0.023 0.000 1.166 91 M CA 0.563 55.874 55.300 0.018 0.000 1.115 91 M CB 0.341 32.951 32.600 0.018 0.000 1.606 91 M HN 0.513 nan 8.290 nan 0.000 0.448 92 Q N 1.886 121.710 119.800 0.041 0.000 2.274 92 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 92 Q C -0.977 175.054 176.000 0.052 0.000 1.015 92 Q CA -0.598 55.230 55.803 0.043 0.000 0.775 92 Q CB 2.531 31.304 28.738 0.058 0.000 1.256 92 Q HN 0.537 nan 8.270 nan 0.000 0.442 93 R N 2.503 123.026 120.500 0.038 0.000 2.267 93 R HA 0.475 4.815 4.340 -0.000 0.000 0.319 93 R C -0.544 175.769 176.300 0.022 0.000 1.067 93 R CA 0.098 56.226 56.100 0.047 0.000 0.936 93 R CB 0.505 30.829 30.300 0.040 0.000 1.006 93 R HN 0.397 nan 8.270 nan 0.000 0.452 94 L N 0.676 121.920 121.223 0.034 0.000 2.371 94 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 94 L C -0.130 176.695 176.870 -0.074 0.000 1.006 94 L CA -0.868 53.898 54.840 -0.123 0.000 0.818 94 L CB 2.271 44.061 42.059 -0.449 0.000 1.354 94 L HN 0.467 nan 8.230 nan 0.000 0.415 95 S N 0.566 116.162 115.700 -0.174 0.000 2.489 95 S HA 0.803 5.273 4.470 -0.000 0.000 0.291 95 S C -1.136 173.274 174.600 -0.317 0.000 1.151 95 S CA -0.299 57.855 58.200 -0.077 0.000 1.082 95 S CB 0.408 63.596 63.200 -0.020 0.000 1.019 95 S HN 0.313 nan 8.310 nan 0.000 0.492 96 F N 2.140 122.140 119.950 0.082 0.000 2.588 96 F HA 0.497 5.023 4.527 -0.000 0.000 0.314 96 F C -0.282 175.528 175.800 0.016 0.000 1.069 96 F CA -0.967 57.062 58.000 0.048 0.000 0.931 96 F CB 1.670 40.689 39.000 0.031 0.000 1.260 96 F HN 0.194 nan 8.300 nan 0.000 0.465 97 V N 2.463 122.483 119.914 0.176 0.000 2.432 97 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 97 V C -0.258 175.892 176.094 0.095 0.000 1.043 97 V CA -0.576 61.796 62.300 0.119 0.000 0.925 97 V CB 0.971 32.854 31.823 0.101 0.000 0.985 97 V HN 0.606 nan 8.190 nan 0.000 0.466 98 E N 3.132 123.390 120.200 0.097 0.000 2.212 98 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 98 E C -0.876 175.822 176.600 0.164 0.000 0.902 98 E CA -0.672 55.756 56.400 0.046 0.000 0.779 98 E CB 2.086 31.807 29.700 0.036 0.000 1.172 98 E HN 0.732 nan 8.360 nan 0.000 0.409 99 H N 1.679 120.755 119.070 0.010 0.000 2.527 99 H HA 0.220 4.776 4.556 -0.000 0.000 0.321 99 H C 0.827 176.156 175.328 0.001 0.000 1.087 99 H CA -0.554 55.496 56.048 0.004 0.000 1.337 99 H CB 1.583 31.345 29.762 0.001 0.000 1.440 99 H HN 0.165 nan 8.280 nan 0.000 0.490 100 K N 1.964 122.436 120.400 0.120 0.000 2.313 100 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 100 K C 0.201 176.826 176.600 0.040 0.000 1.061 100 K CA 0.625 56.948 56.287 0.060 0.000 0.980 100 K CB 0.703 33.226 32.500 0.038 0.000 0.888 100 K HN 0.535 nan 8.250 nan 0.000 0.502 101 K N 0.156 120.574 120.400 0.030 0.000 2.469 101 K HA 0.412 4.732 4.320 -0.000 0.000 0.254 101 K C -1.223 175.372 176.600 -0.008 0.000 0.939 101 K CA -0.608 55.683 56.287 0.007 0.000 0.812 101 K CB 2.546 35.041 32.500 -0.007 0.000 1.301 101 K HN -0.063 nan 8.250 nan 0.000 0.433 102 c N 0.345 118.941 118.600 -0.006 0.000 2.994 102 c HA 0.584 5.154 4.570 -0.000 0.000 0.305 102 c C -1.202 172.880 174.090 -0.014 0.000 1.251 102 c CA -0.826 55.495 56.329 -0.012 0.000 1.478 102 c CB 1.883 44.403 42.510 0.016 0.000 1.922 102 c HN 0.869 nan 8.230 nan 0.000 0.472 103 D N -0.580 119.810 120.400 -0.018 0.000 2.661 103 D HA 0.410 5.050 4.640 -0.000 0.000 0.228 103 D C -1.208 175.085 176.300 -0.012 0.000 1.210 103 D CA -0.247 53.744 54.000 -0.015 0.000 0.826 103 D CB 1.579 42.368 40.800 -0.018 0.000 1.542 103 D HN 0.676 nan 8.370 nan 0.000 0.447 104 c N 2.897 121.492 118.600 -0.009 0.000 2.416 104 c HA 0.598 5.168 4.570 -0.000 0.000 0.355 104 c C 0.411 174.497 174.090 -0.007 0.000 1.211 104 c CA -0.109 56.217 56.329 -0.006 0.000 1.699 104 c CB -1.523 40.985 42.510 -0.004 0.000 2.310 104 c HN 0.315 nan 8.230 nan 0.000 0.539 105 R N 3.533 124.029 120.500 -0.007 0.000 2.564 105 R HA 0.454 4.794 4.340 -0.000 0.000 0.284 105 R C -2.574 173.722 176.300 -0.006 0.000 1.031 105 R CA -1.021 55.074 56.100 -0.009 0.000 0.904 105 R CB 1.701 31.993 30.300 -0.014 0.000 1.199 105 R HN 0.339 nan 8.270 nan 0.000 0.443 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 106 P CB 0.000 31.698 31.700 -0.003 0.000 0.726