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 2zzs_1_E DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 22 G C 0.000 174.916 174.900 0.027 0.000 0.946 22 G CA 0.000 45.117 45.100 0.027 0.000 0.502 23 D N 0.125 120.539 120.400 0.024 0.000 2.454 23 D HA 0.572 5.213 4.640 0.003 0.000 0.225 23 D C 1.207 177.521 176.300 0.023 0.000 1.081 23 D CA 0.194 54.204 54.000 0.017 0.000 0.864 23 D CB 1.292 42.095 40.800 0.005 0.000 1.040 23 D HN 0.565 nan 8.370 nan 0.000 0.517 24 A N 3.696 126.541 122.820 0.041 0.000 1.972 24 A HA 0.019 4.341 4.320 0.003 0.000 0.219 24 A C 2.041 179.646 177.584 0.036 0.000 1.169 24 A CA 1.672 53.756 52.037 0.079 0.000 0.635 24 A CB -0.347 18.714 19.000 0.101 0.000 0.810 24 A HN 0.615 nan 8.150 nan 0.000 0.446 25 A N -0.096 122.725 122.820 0.002 0.000 1.898 25 A HA 0.222 4.544 4.320 0.003 0.000 0.216 25 A C 2.496 180.030 177.584 -0.083 0.000 1.181 25 A CA 1.840 53.854 52.037 -0.038 0.000 0.620 25 A CB -0.980 18.007 19.000 -0.022 0.000 0.819 25 A HN 1.002 nan 8.150 nan 0.000 0.442 26 A N -0.382 122.403 122.820 -0.058 0.000 1.902 26 A HA 0.112 4.433 4.320 0.003 0.000 0.217 26 A C 2.393 179.912 177.584 -0.107 0.000 1.181 26 A CA 1.915 53.911 52.037 -0.068 0.000 0.623 26 A CB -1.374 17.605 19.000 -0.035 0.000 0.818 26 A HN 0.731 nan 8.150 nan 0.000 0.443 27 G N -0.766 107.975 108.800 -0.097 0.000 2.422 27 G HA2 -0.284 3.678 3.960 0.003 0.000 0.218 27 G HA3 -0.284 3.678 3.960 0.003 0.000 0.218 27 G C 1.621 176.251 174.900 -0.451 0.000 1.146 27 G CA 1.134 46.156 45.100 -0.130 0.000 0.769 27 G HN 0.670 nan 8.290 nan 0.000 0.547 28 Q N 0.173 119.560 119.800 -0.688 0.000 2.119 28 Q HA 0.079 4.421 4.340 0.003 0.000 0.201 28 Q C 2.722 178.380 176.000 -0.569 0.000 0.972 28 Q CA 1.429 56.516 55.803 -1.192 0.000 0.847 28 Q CB -0.309 27.885 28.738 -0.905 0.000 0.903 28 Q HN 0.377 nan 8.270 nan 0.000 0.433 29 A N 1.026 123.655 122.820 -0.317 0.000 1.877 29 A HA -0.203 4.119 4.320 0.003 0.000 0.216 29 A C 2.059 179.551 177.584 -0.155 0.000 1.186 29 A CA 1.810 53.734 52.037 -0.187 0.000 0.620 29 A CB -0.503 18.424 19.000 -0.121 0.000 0.822 29 A HN 0.293 nan 8.150 nan 0.000 0.443 30 K N 0.299 120.609 120.400 -0.149 0.000 2.097 30 K HA 0.061 4.383 4.320 0.003 0.000 0.205 30 K C 1.838 178.398 176.600 -0.066 0.000 1.050 30 K CA 1.449 57.687 56.287 -0.082 0.000 0.938 30 K CB -0.611 31.857 32.500 -0.053 0.000 0.718 30 K HN 0.325 nan 8.250 nan 0.000 0.442 31 A N 0.426 123.158 122.820 -0.147 0.000 2.186 31 A HA -0.045 4.277 4.320 0.003 0.000 0.219 31 A C 2.210 179.806 177.584 0.021 0.000 1.159 31 A CA 1.635 53.642 52.037 -0.049 0.000 0.680 31 A CB -0.874 17.975 19.000 -0.252 0.000 0.787 31 A HN 0.405 nan 8.150 nan 0.000 0.467 32 A N 0.061 122.858 122.820 -0.038 0.000 1.986 32 A HA -0.112 4.210 4.320 0.003 0.000 0.220 32 A C 2.192 179.800 177.584 0.038 0.000 1.171 32 A CA 2.136 54.173 52.037 -0.000 0.000 0.640 32 A CB -1.109 17.877 19.000 -0.024 0.000 0.811 32 A HN 1.263 nan 8.150 nan 0.000 0.451 33 V N -3.912 116.027 119.914 0.042 0.000 3.306 33 V HA -0.080 4.041 4.120 0.003 0.000 0.264 33 V C 1.757 177.904 176.094 0.088 0.000 1.149 33 V CA 1.294 63.625 62.300 0.052 0.000 1.143 33 V CB -1.320 30.525 31.823 0.036 0.000 0.767 33 V HN 0.562 nan 8.190 nan 0.000 0.476 34 C N 0.594 119.981 119.300 0.144 0.000 2.780 34 C HA 0.600 5.061 4.460 0.003 0.000 0.267 34 C C 2.998 178.128 174.990 0.232 0.000 1.266 34 C CA 0.261 59.415 59.018 0.226 0.000 1.709 34 C CB -0.845 27.102 27.740 0.345 0.000 1.975 34 C HN 0.628 nan 8.230 nan 0.000 0.582 35 A N 1.310 124.240 122.820 0.183 0.000 2.015 35 A HA 0.196 4.518 4.320 0.003 0.000 0.219 35 A C 2.343 179.997 177.584 0.118 0.000 1.163 35 A CA 1.689 53.830 52.037 0.174 0.000 0.646 35 A CB -0.599 18.478 19.000 0.128 0.000 0.806 35 A HN 0.547 nan 8.150 nan 0.000 0.448 36 A N -1.376 121.493 122.820 0.081 0.000 1.969 36 A HA -0.104 4.217 4.320 0.003 0.000 0.218 36 A C 2.136 179.743 177.584 0.038 0.000 1.169 36 A CA 1.711 53.778 52.037 0.049 0.000 0.635 36 A CB -0.818 18.203 19.000 0.035 0.000 0.810 36 A HN 0.587 nan 8.150 nan 0.000 0.445 37 C N -2.425 116.894 119.300 0.031 0.000 2.525 37 C HA 0.193 4.654 4.460 0.003 0.000 0.291 37 C C 2.054 176.978 174.990 -0.109 0.000 1.351 37 C CA 0.352 59.368 59.018 -0.002 0.000 1.771 37 C CB -0.889 26.773 27.740 -0.129 0.000 2.177 37 C HN 0.674 nan 8.230 nan 0.000 0.510 38 H N 0.463 119.607 119.070 0.123 0.000 2.586 38 H HA 0.314 4.872 4.556 0.003 0.000 0.273 38 H C 1.233 176.623 175.328 0.103 0.000 0.997 38 H CA 1.132 57.229 56.048 0.082 0.000 1.177 38 H CB 0.122 29.868 29.762 -0.027 0.000 1.471 38 H HN 0.546 nan 8.280 nan 0.000 0.538 39 G N 0.204 109.118 108.800 0.189 0.000 2.719 39 G HA2 -0.110 3.851 3.960 0.003 0.000 0.686 39 G HA3 -0.110 3.851 3.960 0.003 0.000 0.686 39 G C 0.825 175.844 174.900 0.199 0.000 1.201 39 G CA -0.192 45.002 45.100 0.157 0.000 0.768 39 G HN 0.354 nan 8.290 nan 0.000 0.629 40 A N -0.044 122.864 122.820 0.146 0.000 2.070 40 A HA 0.187 4.509 4.320 0.003 0.000 0.220 40 A C 1.741 179.433 177.584 0.180 0.000 1.159 40 A CA 2.504 54.631 52.037 0.149 0.000 0.656 40 A CB -0.029 19.028 19.000 0.095 0.000 0.800 40 A HN 0.946 nan 8.150 nan 0.000 0.453 41 D N -2.700 117.801 120.400 0.168 0.000 2.501 41 D HA 0.342 4.984 4.640 0.003 0.000 0.224 41 D C 1.070 177.483 176.300 0.188 0.000 1.202 41 D CA 0.794 54.884 54.000 0.150 0.000 0.829 41 D CB 0.048 40.902 40.800 0.090 0.000 1.023 41 D HN 0.422 nan 8.370 nan 0.000 0.499 42 G N 0.837 109.813 108.800 0.294 0.000 2.162 42 G HA2 -0.307 3.655 3.960 0.003 0.000 0.260 42 G HA3 -0.307 3.655 3.960 0.003 0.000 0.260 42 G C 0.195 175.180 174.900 0.142 0.000 0.976 42 G CA -0.102 45.169 45.100 0.285 0.000 0.655 42 G HN 0.443 nan 8.290 nan 0.000 0.533 43 N N 1.017 119.795 118.700 0.129 0.000 2.426 43 N HA 0.601 5.342 4.740 0.003 0.000 0.257 43 N C 0.365 175.934 175.510 0.098 0.000 1.002 43 N CA 0.107 53.213 53.050 0.093 0.000 0.942 43 N CB 1.017 39.544 38.487 0.067 0.000 1.112 43 N HN 0.521 nan 8.380 nan 0.000 0.499 44 A N 1.207 124.088 122.820 0.101 0.000 2.302 44 A HA 0.347 4.669 4.320 0.003 0.000 0.285 44 A C 1.089 178.697 177.584 0.040 0.000 1.105 44 A CA -0.303 51.789 52.037 0.091 0.000 0.816 44 A CB 0.462 19.546 19.000 0.139 0.000 1.067 44 A HN 0.744 nan 8.150 nan 0.000 0.489 45 T N -0.941 113.610 114.554 -0.005 0.000 2.955 45 T HA 0.277 4.629 4.350 0.003 0.000 0.251 45 T C 0.428 175.075 174.700 -0.088 0.000 1.002 45 T CA 0.090 62.171 62.100 -0.032 0.000 0.970 45 T CB -0.431 68.419 68.868 -0.030 0.000 1.091 45 T HN 0.398 nan 8.240 nan 0.000 0.495 46 I N 3.676 124.141 120.570 -0.176 0.000 2.517 46 I HA 0.241 4.412 4.170 0.003 0.000 0.285 46 I C -2.333 173.643 176.117 -0.236 0.000 1.106 46 I CA -2.245 58.854 61.300 -0.335 0.000 1.402 46 I CB 0.514 38.033 38.000 -0.800 0.000 1.399 46 I HN -0.024 nan 8.210 nan 0.000 0.535 47 P HA -0.005 nan 4.420 nan 0.000 0.264 47 P C 0.841 178.144 177.300 0.006 0.000 1.183 47 P CA 0.822 63.888 63.100 -0.056 0.000 0.763 47 P CB 0.609 32.280 31.700 -0.047 0.000 0.807 48 G N 1.433 110.285 108.800 0.086 0.000 2.241 48 G HA2 -0.260 3.702 3.960 0.003 0.000 0.244 48 G HA3 -0.260 3.702 3.960 0.003 0.000 0.244 48 G C -0.116 174.964 174.900 0.300 0.000 0.998 48 G CA -0.418 44.786 45.100 0.173 0.000 0.621 48 G HN 0.509 nan 8.290 nan 0.000 0.519 49 Y N 2.379 122.671 120.300 -0.014 0.000 2.334 49 Y HA 0.506 5.056 4.550 0.001 0.000 0.328 49 Y C -1.603 174.314 175.900 0.028 0.000 1.130 49 Y CA -2.091 55.994 58.100 -0.025 0.000 1.163 49 Y CB 1.744 40.142 38.460 -0.103 0.000 1.207 49 Y HN 0.037 nan 8.280 nan 0.000 0.471 50 P HA 0.105 nan 4.420 nan 0.000 0.288 50 P C -1.211 176.208 177.300 0.198 0.000 1.267 50 P CA -0.561 62.642 63.100 0.171 0.000 0.815 50 P CB 0.966 32.751 31.700 0.141 0.000 0.989 51 N N 1.987 120.756 118.700 0.115 0.000 2.492 51 N HA 0.074 4.816 4.740 0.003 0.000 0.260 51 N C 1.030 176.537 175.510 -0.006 0.000 1.215 51 N CA 0.021 53.114 53.050 0.073 0.000 0.923 51 N CB 0.626 39.142 38.487 0.049 0.000 1.092 51 N HN 0.433 nan 8.380 nan 0.000 0.448 52 L N 0.360 121.523 121.223 -0.100 0.000 2.701 52 L HA 0.193 4.534 4.340 0.003 0.000 0.238 52 L C 0.960 177.782 176.870 -0.081 0.000 1.106 52 L CA -0.048 54.647 54.840 -0.242 0.000 0.898 52 L CB 0.070 41.658 42.059 -0.785 0.000 1.188 52 L HN 0.399 nan 8.230 nan 0.000 0.508 53 K N 1.467 121.872 120.400 0.007 0.000 2.436 53 K HA 0.142 4.463 4.320 0.003 0.000 0.282 53 K C 1.100 177.713 176.600 0.022 0.000 1.044 53 K CA 0.942 57.262 56.287 0.056 0.000 1.028 53 K CB 0.267 32.799 32.500 0.052 0.000 0.919 53 K HN 0.234 nan 8.250 nan 0.000 0.474 54 G N 2.547 111.357 108.800 0.017 0.000 2.155 54 G HA2 -0.309 3.652 3.960 0.003 0.000 0.257 54 G HA3 -0.309 3.652 3.960 0.003 0.000 0.257 54 G C 0.029 174.936 174.900 0.012 0.000 0.983 54 G CA 0.582 45.684 45.100 0.003 0.000 0.676 54 G HN 0.649 nan 8.290 nan 0.000 0.528 55 Q N 0.981 120.796 119.800 0.025 0.000 2.395 55 Q HA 0.278 4.620 4.340 0.003 0.000 0.271 55 Q C 0.829 176.866 176.000 0.061 0.000 1.026 55 Q CA -0.162 55.663 55.803 0.038 0.000 0.900 55 Q CB 0.325 29.103 28.738 0.066 0.000 1.266 55 Q HN 0.446 nan 8.270 nan 0.000 0.430 56 N N 2.549 121.283 118.700 0.057 0.000 2.357 56 N HA -0.152 4.590 4.740 0.003 0.000 0.257 56 N C 0.430 176.012 175.510 0.120 0.000 1.250 56 N CA 0.532 53.626 53.050 0.074 0.000 0.862 56 N CB 0.575 39.095 38.487 0.055 0.000 1.066 56 N HN 0.855 nan 8.380 nan 0.000 0.468 57 E N 3.057 123.306 120.200 0.083 0.000 2.051 57 E HA -0.236 4.115 4.350 0.003 0.000 0.192 57 E C 1.356 178.002 176.600 0.077 0.000 0.991 57 E CA 1.252 57.698 56.400 0.077 0.000 0.799 57 E CB 0.115 29.848 29.700 0.055 0.000 0.748 57 E HN 0.705 nan 8.360 nan 0.000 0.449 58 Q N -0.824 119.022 119.800 0.077 0.000 2.170 58 Q HA -0.206 4.135 4.340 0.003 0.000 0.203 58 Q C 1.924 177.970 176.000 0.077 0.000 0.976 58 Q CA 1.519 57.361 55.803 0.064 0.000 0.858 58 Q CB -0.185 28.590 28.738 0.061 0.000 0.907 58 Q HN 0.422 nan 8.270 nan 0.000 0.433 59 Y N 0.794 121.094 120.300 0.001 0.000 2.263 59 Y HA -0.150 4.401 4.550 0.002 0.000 0.292 59 Y C 1.739 177.637 175.900 -0.002 0.000 1.130 59 Y CA 1.057 59.154 58.100 -0.005 0.000 1.179 59 Y CB -0.048 38.407 38.460 -0.009 0.000 0.998 59 Y HN 0.012 nan 8.280 nan 0.000 0.532 60 I N -1.126 119.452 120.570 0.013 0.000 2.226 60 I HA -0.317 3.854 4.170 0.003 0.000 0.245 60 I C 2.225 178.282 176.117 -0.100 0.000 1.100 60 I CA 1.284 62.543 61.300 -0.069 0.000 1.374 60 I CB -0.607 37.413 38.000 0.033 0.000 1.057 60 I HN 0.070 nan 8.210 nan 0.000 0.413 61 V N 1.026 120.912 119.914 -0.047 0.000 2.255 61 V HA -0.308 3.814 4.120 0.003 0.000 0.247 61 V C 2.700 178.740 176.094 -0.089 0.000 1.051 61 V CA 2.390 64.666 62.300 -0.040 0.000 1.018 61 V CB -0.944 30.873 31.823 -0.009 0.000 0.641 61 V HN 0.624 nan 8.190 nan 0.000 0.445 62 S N -0.377 115.246 115.700 -0.128 0.000 2.368 62 S HA -0.226 4.246 4.470 0.003 0.000 0.225 62 S C 2.078 176.539 174.600 -0.231 0.000 1.030 62 S CA 1.852 59.962 58.200 -0.151 0.000 0.999 62 S CB -0.697 62.429 63.200 -0.123 0.000 0.844 62 S HN 0.480 nan 8.310 nan 0.000 0.459 63 S N 1.997 117.463 115.700 -0.390 0.000 2.359 63 S HA 0.061 4.532 4.470 0.003 0.000 0.224 63 S C 1.820 176.325 174.600 -0.159 0.000 1.035 63 S CA 1.567 59.522 58.200 -0.408 0.000 1.018 63 S CB -0.565 62.308 63.200 -0.545 0.000 0.876 63 S HN 0.536 nan 8.310 nan 0.000 0.448 64 I N 1.172 121.713 120.570 -0.047 0.000 2.315 64 I HA -0.182 3.990 4.170 0.003 0.000 0.248 64 I C 2.274 178.428 176.117 0.061 0.000 1.117 64 I CA 1.108 62.469 61.300 0.102 0.000 1.404 64 I CB -0.241 37.783 38.000 0.040 0.000 1.071 64 I HN 0.217 nan 8.210 nan 0.000 0.419 65 K N 0.911 121.297 120.400 -0.023 0.000 2.147 65 K HA -0.135 4.187 4.320 0.003 0.000 0.205 65 K C 2.244 178.807 176.600 -0.061 0.000 1.049 65 K CA 1.399 57.667 56.287 -0.031 0.000 0.936 65 K CB -0.238 32.237 32.500 -0.040 0.000 0.722 65 K HN 0.309 nan 8.250 nan 0.000 0.446 66 A N 0.683 123.416 122.820 -0.145 0.000 1.902 66 A HA -0.169 4.152 4.320 0.003 0.000 0.217 66 A C 1.823 179.267 177.584 -0.234 0.000 1.181 66 A CA 1.265 53.165 52.037 -0.228 0.000 0.623 66 A CB -0.687 18.092 19.000 -0.368 0.000 0.818 66 A HN 0.250 nan 8.150 nan 0.000 0.443 67 Y N -0.083 120.182 120.300 -0.058 0.000 2.181 67 Y HA -0.161 4.390 4.550 0.002 0.000 0.288 67 Y C 2.399 178.280 175.900 -0.033 0.000 1.146 67 Y CA 1.776 59.850 58.100 -0.044 0.000 1.164 67 Y CB -0.324 38.108 38.460 -0.047 0.000 0.982 67 Y HN 0.303 nan 8.280 nan 0.000 0.515 68 K N 0.575 121.047 120.400 0.120 0.000 2.097 68 K HA -0.177 4.144 4.320 0.003 0.000 0.206 68 K C 0.918 177.535 176.600 0.029 0.000 1.049 68 K CA 1.871 58.196 56.287 0.063 0.000 0.933 68 K CB -0.274 32.251 32.500 0.043 0.000 0.717 68 K HN 0.430 nan 8.250 nan 0.000 0.442 69 N N 0.379 119.081 118.700 0.003 0.000 2.398 69 N HA 0.036 4.778 4.740 0.003 0.000 0.188 69 N C -0.763 174.738 175.510 -0.015 0.000 1.122 69 N CA 0.044 53.088 53.050 -0.011 0.000 0.866 69 N CB 0.389 38.861 38.487 -0.026 0.000 0.970 69 N HN 0.083 nan 8.380 nan 0.000 0.462 70 K N -0.009 120.387 120.400 -0.007 0.000 3.129 70 K HA -0.233 4.089 4.320 0.003 0.000 0.273 70 K C -0.403 176.175 176.600 -0.036 0.000 1.123 70 K CA 0.602 56.886 56.287 -0.003 0.000 0.800 70 K CB -1.536 30.970 32.500 0.009 0.000 1.238 70 K HN 0.482 nan 8.250 nan 0.000 0.492 71 E N 0.300 120.454 120.200 -0.077 0.000 2.479 71 E HA 0.039 4.391 4.350 0.003 0.000 0.193 71 E C 0.030 176.551 176.600 -0.133 0.000 1.049 71 E CA 0.163 56.508 56.400 -0.092 0.000 0.870 71 E CB 0.335 29.979 29.700 -0.093 0.000 0.944 71 E HN 0.221 nan 8.360 nan 0.000 0.492 72 R N 0.449 120.838 120.500 -0.186 0.000 2.437 72 R HA 0.442 4.784 4.340 0.003 0.000 0.310 72 R C -0.786 175.492 176.300 -0.037 0.000 0.955 72 R CA -0.270 55.723 56.100 -0.179 0.000 0.851 72 R CB 2.103 32.125 30.300 -0.465 0.000 1.161 72 R HN -0.119 nan 8.270 nan 0.000 0.446 73 S N 1.188 116.887 115.700 -0.002 0.000 2.627 73 S HA 0.844 5.316 4.470 0.003 0.000 0.283 73 S C -0.803 173.819 174.600 0.036 0.000 1.127 73 S CA 0.149 58.367 58.200 0.029 0.000 0.863 73 S CB 1.892 65.099 63.200 0.012 0.000 1.121 73 S HN 0.937 nan 8.310 nan 0.000 0.479 74 G N 0.886 109.709 108.800 0.038 0.000 2.675 74 G HA2 0.424 4.385 3.960 0.003 0.000 0.686 74 G HA3 0.424 4.385 3.960 0.003 0.000 0.686 74 G C 0.807 175.730 174.900 0.039 0.000 1.215 74 G CA 0.033 45.153 45.100 0.032 0.000 0.777 74 G HN 2.159 nan 8.290 nan 0.000 0.638 75 G N -0.024 108.794 108.800 0.031 0.000 2.684 75 G HA2 -0.223 3.738 3.960 0.003 0.000 0.332 75 G HA3 -0.223 3.738 3.960 0.003 0.000 0.332 75 G C 1.491 176.405 174.900 0.023 0.000 1.306 75 G CA 1.376 46.494 45.100 0.030 0.000 1.002 75 G HN 1.747 nan 8.290 nan 0.000 0.545 76 L N 1.574 122.806 121.223 0.015 0.000 2.551 76 L HA 0.175 4.517 4.340 0.003 0.000 0.228 76 L C 3.302 180.143 176.870 -0.048 0.000 1.153 76 L CA 1.104 55.925 54.840 -0.033 0.000 0.851 76 L CB -0.781 41.230 42.059 -0.081 0.000 0.959 76 L HN 0.680 nan 8.230 nan 0.000 0.451 77 A N 0.933 123.777 122.820 0.040 0.000 1.948 77 A HA -0.241 4.080 4.320 0.003 0.000 0.220 77 A C 2.625 180.245 177.584 0.061 0.000 1.177 77 A CA 1.886 54.004 52.037 0.134 0.000 0.636 77 A CB -0.491 18.633 19.000 0.207 0.000 0.815 77 A HN 0.423 nan 8.150 nan 0.000 0.449 78 A N -0.640 122.195 122.820 0.026 0.000 1.933 78 A HA 0.005 4.327 4.320 0.003 0.000 0.218 78 A C 2.226 179.795 177.584 -0.026 0.000 1.175 78 A CA 1.756 53.801 52.037 0.014 0.000 0.628 78 A CB -0.887 18.120 19.000 0.012 0.000 0.814 78 A HN 0.405 nan 8.150 nan 0.000 0.444 79 V N -0.730 119.145 119.914 -0.065 0.000 2.295 79 V HA -0.291 3.831 4.120 0.003 0.000 0.246 79 V C 2.559 178.562 176.094 -0.152 0.000 1.049 79 V CA 2.395 64.635 62.300 -0.100 0.000 1.024 79 V CB -0.624 31.116 31.823 -0.138 0.000 0.648 79 V HN 0.634 nan 8.190 nan 0.000 0.447 80 M N -0.374 119.072 119.600 -0.257 0.000 2.254 80 M HA -0.115 4.367 4.480 0.003 0.000 0.265 80 M C 2.098 178.259 176.300 -0.231 0.000 1.066 80 M CA 1.572 56.633 55.300 -0.399 0.000 1.123 80 M CB -0.731 31.310 32.600 -0.931 0.000 1.388 80 M HN 0.337 nan 8.290 nan 0.000 0.425 81 Q N -0.684 119.083 119.800 -0.056 0.000 2.096 81 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 81 Q C 2.092 178.102 176.000 0.016 0.000 0.982 81 Q CA 1.822 57.665 55.803 0.067 0.000 0.850 81 Q CB -0.415 28.377 28.738 0.089 0.000 0.901 81 Q HN 0.668 nan 8.270 nan 0.000 0.422 82 A N 0.911 123.723 122.820 -0.012 0.000 1.858 82 A HA -0.225 4.097 4.320 0.003 0.000 0.216 82 A C 2.074 179.650 177.584 -0.014 0.000 1.190 82 A CA 1.296 53.327 52.037 -0.010 0.000 0.617 82 A CB -0.427 18.564 19.000 -0.015 0.000 0.827 82 A HN 0.241 nan 8.150 nan 0.000 0.443 83 Q N -0.432 119.348 119.800 -0.034 0.000 2.124 83 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 83 Q C 2.351 178.346 176.000 -0.009 0.000 0.977 83 Q CA 1.601 57.390 55.803 -0.024 0.000 0.850 83 Q CB -0.832 27.884 28.738 -0.037 0.000 0.901 83 Q HN 0.665 nan 8.270 nan 0.000 0.429 84 A N 0.537 123.350 122.820 -0.012 0.000 1.969 84 A HA -0.107 4.214 4.320 0.003 0.000 0.218 84 A C 2.415 180.016 177.584 0.028 0.000 1.169 84 A CA 1.469 53.519 52.037 0.021 0.000 0.635 84 A CB -0.426 18.616 19.000 0.070 0.000 0.810 84 A HN 0.290 nan 8.150 nan 0.000 0.445 85 S N -0.112 115.602 115.700 0.023 0.000 2.440 85 S HA -0.076 4.395 4.470 0.003 0.000 0.238 85 S C 1.578 176.187 174.600 0.015 0.000 1.010 85 S CA 1.175 59.387 58.200 0.020 0.000 0.972 85 S CB -0.426 62.783 63.200 0.016 0.000 0.774 85 S HN 0.563 nan 8.310 nan 0.000 0.501 86 L N 0.635 121.865 121.223 0.013 0.000 2.376 86 L HA 0.093 4.434 4.340 0.003 0.000 0.219 86 L C 0.321 177.199 176.870 0.013 0.000 1.133 86 L CA 0.457 55.304 54.840 0.012 0.000 0.816 86 L CB -0.401 41.665 42.059 0.011 0.000 0.933 86 L HN 0.201 nan 8.230 nan 0.000 0.449 87 L N -0.115 121.118 121.223 0.017 0.000 2.307 87 L HA 0.270 4.612 4.340 0.003 0.000 0.282 87 L C 0.666 177.546 176.870 0.016 0.000 1.051 87 L CA -0.418 54.433 54.840 0.019 0.000 0.804 87 L CB 1.590 43.664 42.059 0.026 0.000 1.197 87 L HN 0.072 nan 8.230 nan 0.000 0.431 88 S N -0.055 115.653 115.700 0.014 0.000 2.669 88 S HA 0.169 4.640 4.470 0.003 0.000 0.270 88 S C 0.513 175.121 174.600 0.013 0.000 1.225 88 S CA -0.774 57.432 58.200 0.011 0.000 0.991 88 S CB 1.407 64.612 63.200 0.008 0.000 0.987 88 S HN 0.587 nan 8.310 nan 0.000 0.552 89 D N 0.914 121.320 120.400 0.010 0.000 2.149 89 D HA -0.099 4.543 4.640 0.003 0.000 0.198 89 D C 1.248 177.555 176.300 0.013 0.000 0.990 89 D CA 1.413 55.419 54.000 0.010 0.000 0.839 89 D CB -0.374 40.430 40.800 0.007 0.000 0.948 89 D HN 0.596 nan 8.370 nan 0.000 0.460 90 D N 0.516 120.922 120.400 0.011 0.000 2.097 90 D HA -0.117 4.524 4.640 0.003 0.000 0.195 90 D C 1.596 177.905 176.300 0.016 0.000 0.989 90 D CA 0.793 54.800 54.000 0.012 0.000 0.827 90 D CB -0.292 40.512 40.800 0.007 0.000 0.966 90 D HN 0.153 nan 8.370 nan 0.000 0.456 91 D N 0.417 120.826 120.400 0.016 0.000 2.116 91 D HA -0.128 4.513 4.640 0.003 0.000 0.193 91 D C 2.318 178.640 176.300 0.035 0.000 0.998 91 D CA 0.519 54.531 54.000 0.021 0.000 0.836 91 D CB -0.324 40.489 40.800 0.020 0.000 0.951 91 D HN 0.267 nan 8.370 nan 0.000 0.449 92 I N 1.173 121.763 120.570 0.034 0.000 2.127 92 I HA -0.302 3.869 4.170 0.003 0.000 0.241 92 I C 2.542 178.688 176.117 0.048 0.000 1.075 92 I CA 1.233 62.558 61.300 0.041 0.000 1.334 92 I CB -0.284 37.732 38.000 0.026 0.000 1.040 92 I HN -0.066 nan 8.210 nan 0.000 0.405 93 A N 1.044 123.886 122.820 0.036 0.000 1.883 93 A HA -0.252 4.069 4.320 0.003 0.000 0.217 93 A C 2.078 179.692 177.584 0.051 0.000 1.186 93 A CA 2.256 54.316 52.037 0.038 0.000 0.624 93 A CB -0.773 18.242 19.000 0.026 0.000 0.822 93 A HN 0.437 nan 8.150 nan 0.000 0.444 94 N N 0.156 118.883 118.700 0.045 0.000 2.058 94 N HA -0.109 4.633 4.740 0.003 0.000 0.191 94 N C 1.685 177.246 175.510 0.084 0.000 1.037 94 N CA 1.573 54.650 53.050 0.046 0.000 0.848 94 N CB -0.665 37.834 38.487 0.019 0.000 1.021 94 N HN 0.489 nan 8.380 nan 0.000 0.422 95 L N 0.814 122.098 121.223 0.102 0.000 2.043 95 L HA -0.182 4.160 4.340 0.003 0.000 0.212 95 L C 2.408 179.436 176.870 0.264 0.000 1.075 95 L CA 1.498 56.454 54.840 0.193 0.000 0.752 95 L CB -0.552 41.641 42.059 0.224 0.000 0.891 95 L HN 0.137 nan 8.230 nan 0.000 0.432 96 A N -0.235 122.693 122.820 0.180 0.000 1.902 96 A HA -0.162 4.160 4.320 0.003 0.000 0.217 96 A C 2.529 180.190 177.584 0.128 0.000 1.181 96 A CA 1.717 53.847 52.037 0.156 0.000 0.623 96 A CB -0.753 18.300 19.000 0.089 0.000 0.818 96 A HN 0.411 nan 8.150 nan 0.000 0.443 97 A N -1.346 121.537 122.820 0.105 0.000 1.902 97 A HA -0.084 4.238 4.320 0.003 0.000 0.217 97 A C 2.122 179.756 177.584 0.084 0.000 1.181 97 A CA 1.713 53.798 52.037 0.080 0.000 0.623 97 A CB -0.795 18.246 19.000 0.069 0.000 0.818 97 A HN 0.733 nan 8.150 nan 0.000 0.443 98 Y N -0.691 119.588 120.300 -0.036 0.000 2.070 98 Y HA -0.263 4.288 4.550 0.002 0.000 0.279 98 Y C 2.202 178.036 175.900 -0.111 0.000 1.134 98 Y CA 1.904 59.928 58.100 -0.126 0.000 1.113 98 Y CB -0.934 37.372 38.460 -0.257 0.000 0.981 98 Y HN 0.350 nan 8.280 nan 0.000 0.487 99 Y N 0.540 120.681 120.300 -0.265 0.000 2.224 99 Y HA -0.202 4.350 4.550 0.003 0.000 0.289 99 Y C 3.043 178.814 175.900 -0.216 0.000 1.146 99 Y CA 1.833 59.723 58.100 -0.350 0.000 1.182 99 Y CB -0.990 37.393 38.460 -0.129 0.000 0.983 99 Y HN 0.325 nan 8.280 nan 0.000 0.524 100 S N -1.123 114.601 115.700 0.041 0.000 2.447 100 S HA -0.142 4.330 4.470 0.003 0.000 0.233 100 S C 1.830 176.417 174.600 -0.021 0.000 1.006 100 S CA 1.007 59.222 58.200 0.026 0.000 0.957 100 S CB -0.749 62.478 63.200 0.045 0.000 0.773 100 S HN 0.435 nan 8.310 nan 0.000 0.507 101 S N 0.646 116.306 115.700 -0.066 0.000 2.556 101 S HA 0.383 4.854 4.470 0.003 0.000 0.216 101 S C 0.606 175.152 174.600 -0.090 0.000 0.970 101 S CA -0.697 57.468 58.200 -0.059 0.000 0.912 101 S CB -0.587 62.595 63.200 -0.030 0.000 0.790 101 S HN 0.460 nan 8.310 nan 0.000 0.504 102 L N 0.000 121.133 121.223 -0.150 0.000 0.000 102 L HA 0.000 4.342 4.340 0.003 0.000 0.000 102 L CA 0.000 54.764 54.840 -0.126 0.000 0.000 102 L CB 0.000 41.954 42.059 -0.175 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000