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_X 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 3.960 3.960 0.000 0.000 0.244 22 G C 0.000 174.915 174.900 0.025 0.000 0.946 22 G CA 0.000 45.115 45.100 0.025 0.000 0.502 23 D N 0.444 120.857 120.400 0.022 0.000 2.473 23 D HA 0.519 5.159 4.640 0.000 0.000 0.226 23 D C 1.333 177.648 176.300 0.024 0.000 1.089 23 D CA 0.179 54.188 54.000 0.016 0.000 0.883 23 D CB 1.291 42.093 40.800 0.003 0.000 1.029 23 D HN 0.543 nan 8.370 nan 0.000 0.517 24 A N 3.640 126.487 122.820 0.044 0.000 1.978 24 A HA -0.093 4.227 4.320 0.000 0.000 0.220 24 A C 2.022 179.637 177.584 0.053 0.000 1.170 24 A CA 1.932 54.023 52.037 0.091 0.000 0.636 24 A CB -0.279 18.780 19.000 0.098 0.000 0.810 24 A HN 0.610 nan 8.150 nan 0.000 0.448 25 A N -0.603 122.222 122.820 0.008 0.000 1.970 25 A HA 0.345 4.665 4.320 0.000 0.000 0.216 25 A C 2.428 179.958 177.584 -0.089 0.000 1.170 25 A CA 1.530 53.546 52.037 -0.035 0.000 0.645 25 A CB -0.772 18.218 19.000 -0.018 0.000 0.816 25 A HN 0.958 nan 8.150 nan 0.000 0.447 26 A N -0.243 122.539 122.820 -0.064 0.000 1.930 26 A HA 0.175 4.495 4.320 0.000 0.000 0.217 26 A C 2.354 179.868 177.584 -0.117 0.000 1.175 26 A CA 1.751 53.744 52.037 -0.073 0.000 0.627 26 A CB -1.281 17.696 19.000 -0.038 0.000 0.815 26 A HN 0.649 nan 8.150 nan 0.000 0.443 27 G N -0.933 107.799 108.800 -0.114 0.000 2.446 27 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 27 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 27 G C 1.637 176.211 174.900 -0.543 0.000 1.168 27 G CA 1.080 46.073 45.100 -0.179 0.000 0.771 27 G HN 0.470 nan 8.290 nan 0.000 0.551 28 Q N 0.763 120.104 119.800 -0.766 0.000 2.077 28 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 28 Q C 2.859 178.514 176.000 -0.575 0.000 0.989 28 Q CA 1.992 57.099 55.803 -1.162 0.000 0.853 28 Q CB -0.608 27.772 28.738 -0.597 0.000 0.907 28 Q HN 0.380 nan 8.270 nan 0.000 0.418 29 A N 0.852 123.481 122.820 -0.318 0.000 1.883 29 A HA -0.222 4.098 4.320 0.000 0.000 0.217 29 A C 2.112 179.597 177.584 -0.164 0.000 1.186 29 A CA 2.173 54.098 52.037 -0.187 0.000 0.624 29 A CB -0.508 18.420 19.000 -0.119 0.000 0.822 29 A HN 0.336 nan 8.150 nan 0.000 0.444 30 K N -0.012 120.286 120.400 -0.170 0.000 2.217 30 K HA 0.131 4.451 4.320 0.000 0.000 0.202 30 K C 1.731 178.284 176.600 -0.078 0.000 1.051 30 K CA 1.272 57.501 56.287 -0.097 0.000 0.952 30 K CB -0.415 32.044 32.500 -0.067 0.000 0.736 30 K HN 0.332 nan 8.250 nan 0.000 0.453 31 A N 0.249 122.971 122.820 -0.163 0.000 2.168 31 A HA 0.129 4.449 4.320 0.000 0.000 0.215 31 A C 2.168 179.779 177.584 0.045 0.000 1.152 31 A CA 1.173 53.192 52.037 -0.030 0.000 0.716 31 A CB -0.710 18.192 19.000 -0.164 0.000 0.794 31 A HN 0.367 nan 8.150 nan 0.000 0.465 32 A N 0.278 123.087 122.820 -0.019 0.000 1.971 32 A HA -0.195 4.125 4.320 0.000 0.000 0.222 32 A C 2.218 179.833 177.584 0.051 0.000 1.182 32 A CA 2.398 54.446 52.037 0.017 0.000 0.649 32 A CB -1.254 17.740 19.000 -0.010 0.000 0.818 32 A HN 1.258 nan 8.150 nan 0.000 0.458 33 V N -3.970 115.975 119.914 0.052 0.000 3.217 33 V HA -0.104 4.017 4.120 0.000 0.000 0.264 33 V C 1.835 177.986 176.094 0.096 0.000 1.135 33 V CA 1.416 63.752 62.300 0.059 0.000 1.142 33 V CB -1.334 30.514 31.823 0.042 0.000 0.754 33 V HN 0.576 nan 8.190 nan 0.000 0.484 34 C N 0.621 120.014 119.300 0.155 0.000 2.780 34 C HA 0.623 5.083 4.460 0.000 0.000 0.267 34 C C 2.957 178.089 174.990 0.236 0.000 1.266 34 C CA 0.208 59.364 59.018 0.230 0.000 1.709 34 C CB -0.845 27.098 27.740 0.339 0.000 1.975 34 C HN 0.624 nan 8.230 nan 0.000 0.582 35 A N 1.190 124.125 122.820 0.192 0.000 2.014 35 A HA 0.229 4.549 4.320 0.000 0.000 0.218 35 A C 2.313 179.965 177.584 0.115 0.000 1.163 35 A CA 1.624 53.770 52.037 0.182 0.000 0.652 35 A CB -0.517 18.570 19.000 0.145 0.000 0.808 35 A HN 0.540 nan 8.150 nan 0.000 0.449 36 A N -1.528 121.339 122.820 0.077 0.000 2.014 36 A HA -0.058 4.262 4.320 0.000 0.000 0.218 36 A C 2.100 179.691 177.584 0.013 0.000 1.163 36 A CA 1.622 53.681 52.037 0.036 0.000 0.652 36 A CB -0.740 18.275 19.000 0.025 0.000 0.808 36 A HN 0.570 nan 8.150 nan 0.000 0.449 37 C N -2.475 116.836 119.300 0.019 0.000 2.487 37 C HA 0.199 4.659 4.460 0.000 0.000 0.311 37 C C 2.081 177.017 174.990 -0.089 0.000 1.367 37 C CA 0.351 59.366 59.018 -0.006 0.000 1.865 37 C CB -0.841 26.874 27.740 -0.041 0.000 2.277 37 C HN 0.673 nan 8.230 nan 0.000 0.521 38 H N 0.491 119.624 119.070 0.104 0.000 2.551 38 H HA 0.303 4.859 4.556 0.000 0.000 0.271 38 H C 1.250 176.618 175.328 0.066 0.000 0.984 38 H CA 1.150 57.228 56.048 0.050 0.000 1.164 38 H CB 0.027 29.742 29.762 -0.077 0.000 1.437 38 H HN 0.556 nan 8.280 nan 0.000 0.550 39 G N 0.166 109.063 108.800 0.161 0.000 2.721 39 G HA2 -0.126 3.835 3.960 0.000 0.000 0.686 39 G HA3 -0.126 3.835 3.960 0.000 0.000 0.686 39 G C 0.937 175.945 174.900 0.180 0.000 1.236 39 G CA -0.094 45.085 45.100 0.132 0.000 0.786 39 G HN 0.376 nan 8.290 nan 0.000 0.616 40 A N 0.264 123.164 122.820 0.134 0.000 1.948 40 A HA 0.066 4.386 4.320 0.000 0.000 0.220 40 A C 1.749 179.440 177.584 0.179 0.000 1.177 40 A CA 2.658 54.780 52.037 0.142 0.000 0.636 40 A CB -0.122 18.933 19.000 0.091 0.000 0.815 40 A HN 0.998 nan 8.150 nan 0.000 0.449 41 D N -2.629 117.863 120.400 0.154 0.000 2.643 41 D HA 0.399 5.039 4.640 0.000 0.000 0.244 41 D C 0.970 177.371 176.300 0.169 0.000 1.257 41 D CA 0.819 54.903 54.000 0.139 0.000 0.831 41 D CB -0.148 40.701 40.800 0.080 0.000 1.043 41 D HN 0.475 nan 8.370 nan 0.000 0.488 42 G N 0.731 109.693 108.800 0.270 0.000 2.184 42 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 42 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 42 G C 0.164 175.133 174.900 0.115 0.000 0.975 42 G CA -0.141 45.098 45.100 0.231 0.000 0.642 42 G HN 0.464 nan 8.290 nan 0.000 0.536 43 N N 0.917 119.682 118.700 0.109 0.000 2.425 43 N HA 0.619 5.359 4.740 0.000 0.000 0.268 43 N C 0.284 175.842 175.510 0.081 0.000 0.991 43 N CA 0.026 53.124 53.050 0.080 0.000 0.931 43 N CB 1.336 39.857 38.487 0.056 0.000 1.130 43 N HN 0.517 nan 8.380 nan 0.000 0.493 44 A N 1.360 124.231 122.820 0.086 0.000 2.322 44 A HA 0.305 4.625 4.320 0.000 0.000 0.269 44 A C 0.994 178.587 177.584 0.016 0.000 1.094 44 A CA -0.176 51.901 52.037 0.066 0.000 0.807 44 A CB 1.018 20.087 19.000 0.115 0.000 1.047 44 A HN 0.620 nan 8.150 nan 0.000 0.487 45 T N 0.958 115.489 114.554 -0.039 0.000 2.955 45 T HA 0.250 4.600 4.350 0.000 0.000 0.251 45 T C 0.432 175.066 174.700 -0.110 0.000 1.002 45 T CA -0.006 62.060 62.100 -0.055 0.000 0.970 45 T CB -0.443 68.396 68.868 -0.048 0.000 1.091 45 T HN 0.481 nan 8.240 nan 0.000 0.495 46 I N 3.707 124.143 120.570 -0.224 0.000 2.556 46 I HA 0.244 4.414 4.170 0.000 0.000 0.284 46 I C -2.245 173.755 176.117 -0.195 0.000 1.114 46 I CA -2.128 58.963 61.300 -0.349 0.000 1.418 46 I CB 0.972 38.464 38.000 -0.846 0.000 1.394 46 I HN 0.102 nan 8.210 nan 0.000 0.552 47 P HA 0.107 nan 4.420 nan 0.000 0.268 47 P C 0.747 178.107 177.300 0.100 0.000 1.204 47 P CA 0.447 63.548 63.100 0.001 0.000 0.768 47 P CB 0.800 32.498 31.700 -0.003 0.000 0.842 48 G N 0.995 109.882 108.800 0.145 0.000 2.217 48 G HA2 -0.228 3.733 3.960 0.000 0.000 0.246 48 G HA3 -0.228 3.733 3.960 0.000 0.000 0.246 48 G C -0.374 174.690 174.900 0.274 0.000 0.990 48 G CA -0.399 44.819 45.100 0.196 0.000 0.627 48 G HN 0.400 nan 8.290 nan 0.000 0.522 49 Y N 2.285 122.572 120.300 -0.021 0.000 2.323 49 Y HA 0.565 5.115 4.550 0.000 0.000 0.331 49 Y C -1.674 174.234 175.900 0.014 0.000 1.092 49 Y CA -3.020 55.056 58.100 -0.039 0.000 1.150 49 Y CB 1.257 39.646 38.460 -0.118 0.000 1.200 49 Y HN 0.018 nan 8.280 nan 0.000 0.472 50 P HA 0.155 nan 4.420 nan 0.000 0.284 50 P C -0.763 176.664 177.300 0.210 0.000 1.253 50 P CA -0.517 62.687 63.100 0.173 0.000 0.800 50 P CB 0.929 32.722 31.700 0.155 0.000 0.961 51 N N 2.303 121.076 118.700 0.123 0.000 2.492 51 N HA 0.056 4.796 4.740 0.000 0.000 0.262 51 N C 1.070 176.588 175.510 0.013 0.000 1.202 51 N CA 0.038 53.137 53.050 0.082 0.000 0.926 51 N CB 0.702 39.221 38.487 0.054 0.000 1.078 51 N HN 0.430 nan 8.380 nan 0.000 0.454 52 L N 0.636 121.805 121.223 -0.090 0.000 2.590 52 L HA 0.159 4.499 4.340 0.000 0.000 0.227 52 L C 0.989 177.824 176.870 -0.058 0.000 1.099 52 L CA -0.057 54.657 54.840 -0.210 0.000 0.872 52 L CB -0.022 41.611 42.059 -0.710 0.000 1.088 52 L HN 0.424 nan 8.230 nan 0.000 0.479 53 K N 1.593 122.001 120.400 0.014 0.000 2.437 53 K HA 0.068 4.388 4.320 0.000 0.000 0.277 53 K C 1.119 177.738 176.600 0.032 0.000 1.073 53 K CA 0.985 57.308 56.287 0.060 0.000 1.105 53 K CB 0.076 32.608 32.500 0.053 0.000 0.881 53 K HN 0.259 nan 8.250 nan 0.000 0.475 54 G N 2.489 111.306 108.800 0.029 0.000 2.155 54 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 54 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 54 G C -0.014 174.900 174.900 0.023 0.000 0.983 54 G CA 0.636 45.743 45.100 0.012 0.000 0.676 54 G HN 0.685 nan 8.290 nan 0.000 0.528 55 Q N 0.756 120.581 119.800 0.041 0.000 2.417 55 Q HA 0.362 4.702 4.340 0.000 0.000 0.241 55 Q C 0.761 176.807 176.000 0.076 0.000 1.008 55 Q CA -0.355 55.481 55.803 0.056 0.000 0.901 55 Q CB 0.346 29.136 28.738 0.087 0.000 1.259 55 Q HN 0.380 nan 8.270 nan 0.000 0.489 56 N N 1.952 120.702 118.700 0.084 0.000 2.447 56 N HA -0.124 4.616 4.740 0.000 0.000 0.263 56 N C 0.354 175.940 175.510 0.127 0.000 1.226 56 N CA 0.451 53.555 53.050 0.090 0.000 0.906 56 N CB 0.617 39.151 38.487 0.078 0.000 1.060 56 N HN 0.858 nan 8.380 nan 0.000 0.468 57 E N 3.009 123.261 120.200 0.087 0.000 2.051 57 E HA -0.277 4.073 4.350 0.000 0.000 0.192 57 E C 1.554 178.200 176.600 0.078 0.000 0.991 57 E CA 1.215 57.662 56.400 0.079 0.000 0.799 57 E CB 0.018 29.752 29.700 0.056 0.000 0.748 57 E HN 0.753 nan 8.360 nan 0.000 0.449 58 Q N -0.709 119.138 119.800 0.078 0.000 2.096 58 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 58 Q C 2.001 178.055 176.000 0.090 0.000 0.982 58 Q CA 1.741 57.586 55.803 0.069 0.000 0.850 58 Q CB -0.250 28.527 28.738 0.064 0.000 0.901 58 Q HN 0.456 nan 8.270 nan 0.000 0.422 59 Y N 0.627 120.931 120.300 0.007 0.000 2.242 59 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 59 Y C 1.721 177.626 175.900 0.009 0.000 1.137 59 Y CA 1.481 59.583 58.100 0.003 0.000 1.181 59 Y CB -0.071 38.389 38.460 -0.001 0.000 0.989 59 Y HN 0.110 nan 8.280 nan 0.000 0.527 60 I N -1.163 119.417 120.570 0.017 0.000 2.179 60 I HA -0.320 3.850 4.170 0.000 0.000 0.242 60 I C 2.214 178.275 176.117 -0.094 0.000 1.088 60 I CA 1.319 62.578 61.300 -0.068 0.000 1.357 60 I CB -0.735 37.290 38.000 0.042 0.000 1.051 60 I HN 0.073 nan 8.210 nan 0.000 0.409 61 V N 1.226 121.118 119.914 -0.037 0.000 2.233 61 V HA -0.315 3.805 4.120 0.000 0.000 0.247 61 V C 2.722 178.769 176.094 -0.078 0.000 1.050 61 V CA 2.477 64.758 62.300 -0.031 0.000 1.010 61 V CB -1.014 30.807 31.823 -0.003 0.000 0.637 61 V HN 0.625 nan 8.190 nan 0.000 0.444 62 S N 1.103 116.735 115.700 -0.113 0.000 2.399 62 S HA -0.201 4.269 4.470 0.000 0.000 0.231 62 S C 2.091 176.558 174.600 -0.221 0.000 1.022 62 S CA 1.708 59.826 58.200 -0.137 0.000 0.983 62 S CB -0.687 62.452 63.200 -0.102 0.000 0.803 62 S HN 0.755 nan 8.310 nan 0.000 0.480 63 S N 2.035 117.508 115.700 -0.378 0.000 2.387 63 S HA 0.107 4.577 4.470 0.000 0.000 0.226 63 S C 1.875 176.401 174.600 -0.123 0.000 1.026 63 S CA 0.720 58.689 58.200 -0.385 0.000 0.972 63 S CB -0.890 61.944 63.200 -0.611 0.000 0.814 63 S HN 0.539 nan 8.310 nan 0.000 0.477 64 I N 1.866 122.419 120.570 -0.027 0.000 2.179 64 I HA -0.184 3.986 4.170 0.000 0.000 0.242 64 I C 2.743 178.903 176.117 0.072 0.000 1.088 64 I CA 1.423 62.789 61.300 0.109 0.000 1.357 64 I CB -0.287 37.739 38.000 0.043 0.000 1.051 64 I HN 0.277 nan 8.210 nan 0.000 0.409 65 K N 0.768 121.160 120.400 -0.013 0.000 2.103 65 K HA -0.176 4.144 4.320 0.000 0.000 0.207 65 K C 2.249 178.820 176.600 -0.049 0.000 1.048 65 K CA 1.498 57.772 56.287 -0.021 0.000 0.930 65 K CB -0.273 32.206 32.500 -0.035 0.000 0.716 65 K HN 0.332 nan 8.250 nan 0.000 0.444 66 A N 0.575 123.318 122.820 -0.129 0.000 1.940 66 A HA -0.186 4.134 4.320 0.000 0.000 0.219 66 A C 1.831 179.278 177.584 -0.227 0.000 1.176 66 A CA 1.377 53.284 52.037 -0.216 0.000 0.631 66 A CB -0.699 18.095 19.000 -0.345 0.000 0.814 66 A HN 0.287 nan 8.150 nan 0.000 0.446 67 Y N -0.276 119.992 120.300 -0.053 0.000 2.263 67 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 67 Y C 2.366 178.248 175.900 -0.030 0.000 1.130 67 Y CA 1.607 59.683 58.100 -0.040 0.000 1.179 67 Y CB -0.246 38.190 38.460 -0.041 0.000 0.998 67 Y HN 0.301 nan 8.280 nan 0.000 0.532 68 K N 0.728 121.198 120.400 0.117 0.000 2.057 68 K HA -0.176 4.144 4.320 0.000 0.000 0.207 68 K C 0.819 177.437 176.600 0.031 0.000 1.049 68 K CA 1.879 58.204 56.287 0.063 0.000 0.931 68 K CB -0.278 32.247 32.500 0.042 0.000 0.714 68 K HN 0.415 nan 8.250 nan 0.000 0.440 69 N N 0.477 119.180 118.700 0.006 0.000 2.383 69 N HA 0.035 4.775 4.740 0.000 0.000 0.192 69 N C -0.750 174.752 175.510 -0.013 0.000 1.141 69 N CA 0.030 53.075 53.050 -0.008 0.000 0.851 69 N CB 0.358 38.830 38.487 -0.024 0.000 0.976 69 N HN 0.105 nan 8.380 nan 0.000 0.465 70 K N -0.155 120.244 120.400 -0.001 0.000 3.088 70 K HA -0.270 4.050 4.320 0.000 0.000 0.273 70 K C -0.087 176.491 176.600 -0.037 0.000 1.111 70 K CA 0.681 56.968 56.287 -0.000 0.000 0.803 70 K CB -1.386 31.121 32.500 0.011 0.000 1.226 70 K HN 0.479 nan 8.250 nan 0.000 0.485 71 E N 0.372 120.524 120.200 -0.079 0.000 2.427 71 E HA -0.034 4.316 4.350 0.000 0.000 0.196 71 E C 0.159 176.679 176.600 -0.132 0.000 1.028 71 E CA 0.514 56.857 56.400 -0.095 0.000 0.864 71 E CB 0.205 29.845 29.700 -0.100 0.000 0.813 71 E HN 0.275 nan 8.360 nan 0.000 0.514 72 R N 0.332 120.714 120.500 -0.196 0.000 2.445 72 R HA 0.451 4.791 4.340 0.000 0.000 0.308 72 R C -0.717 175.559 176.300 -0.039 0.000 0.961 72 R CA -0.294 55.697 56.100 -0.182 0.000 0.862 72 R CB 2.087 32.124 30.300 -0.437 0.000 1.144 72 R HN -0.130 nan 8.270 nan 0.000 0.447 73 S N 1.226 116.925 115.700 -0.001 0.000 2.588 73 S HA 0.804 5.275 4.470 0.000 0.000 0.275 73 S C -0.898 173.720 174.600 0.030 0.000 1.130 73 S CA 0.114 58.330 58.200 0.027 0.000 0.855 73 S CB 1.933 65.138 63.200 0.008 0.000 1.116 73 S HN 0.973 nan 8.310 nan 0.000 0.472 74 G N 1.183 110.002 108.800 0.031 0.000 2.788 74 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 74 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 74 G C 0.885 175.801 174.900 0.026 0.000 1.147 74 G CA 0.121 45.236 45.100 0.024 0.000 0.755 74 G HN 2.228 nan 8.290 nan 0.000 0.634 75 G N 0.404 109.214 108.800 0.017 0.000 2.684 75 G HA2 -0.251 3.709 3.960 0.000 0.000 0.332 75 G HA3 -0.251 3.709 3.960 0.000 0.000 0.332 75 G C 1.577 176.477 174.900 -0.000 0.000 1.306 75 G CA 1.218 46.325 45.100 0.012 0.000 1.002 75 G HN 1.714 nan 8.290 nan 0.000 0.545 76 L N 1.393 122.606 121.223 -0.016 0.000 2.353 76 L HA 0.011 4.351 4.340 0.000 0.000 0.220 76 L C 3.394 180.216 176.870 -0.079 0.000 1.133 76 L CA 1.420 56.214 54.840 -0.076 0.000 0.798 76 L CB -0.642 41.332 42.059 -0.141 0.000 0.922 76 L HN 0.706 nan 8.230 nan 0.000 0.445 77 A N 0.161 122.989 122.820 0.014 0.000 1.972 77 A HA -0.187 4.134 4.320 0.000 0.000 0.219 77 A C 2.568 180.183 177.584 0.052 0.000 1.169 77 A CA 1.585 53.690 52.037 0.113 0.000 0.635 77 A CB -0.487 18.632 19.000 0.198 0.000 0.810 77 A HN 0.414 nan 8.150 nan 0.000 0.446 78 A N -0.443 122.387 122.820 0.016 0.000 1.940 78 A HA -0.030 4.290 4.320 0.000 0.000 0.219 78 A C 2.201 179.767 177.584 -0.031 0.000 1.176 78 A CA 1.846 53.886 52.037 0.005 0.000 0.631 78 A CB -0.871 18.130 19.000 0.002 0.000 0.814 78 A HN 0.418 nan 8.150 nan 0.000 0.446 79 V N -0.919 118.952 119.914 -0.072 0.000 2.358 79 V HA -0.247 3.873 4.120 0.000 0.000 0.246 79 V C 2.519 178.527 176.094 -0.143 0.000 1.047 79 V CA 2.278 64.517 62.300 -0.101 0.000 1.035 79 V CB -0.599 31.140 31.823 -0.141 0.000 0.658 79 V HN 0.644 nan 8.190 nan 0.000 0.452 80 M N -0.441 119.019 119.600 -0.233 0.000 2.388 80 M HA -0.023 4.457 4.480 0.000 0.000 0.265 80 M C 2.045 178.211 176.300 -0.225 0.000 1.088 80 M CA 1.427 56.506 55.300 -0.370 0.000 1.134 80 M CB -0.541 31.562 32.600 -0.828 0.000 1.384 80 M HN 0.306 nan 8.290 nan 0.000 0.447 81 Q N -0.266 119.505 119.800 -0.049 0.000 2.045 81 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 81 Q C 2.116 178.125 176.000 0.015 0.000 0.991 81 Q CA 2.048 57.887 55.803 0.060 0.000 0.851 81 Q CB -0.524 28.262 28.738 0.080 0.000 0.911 81 Q HN 0.675 nan 8.270 nan 0.000 0.418 82 A N 0.980 123.794 122.820 -0.010 0.000 1.883 82 A HA -0.233 4.087 4.320 0.000 0.000 0.217 82 A C 2.075 179.652 177.584 -0.012 0.000 1.186 82 A CA 1.388 53.421 52.037 -0.008 0.000 0.624 82 A CB -0.468 18.524 19.000 -0.013 0.000 0.822 82 A HN 0.273 nan 8.150 nan 0.000 0.444 83 Q N -0.520 119.261 119.800 -0.032 0.000 2.170 83 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 83 Q C 2.300 178.296 176.000 -0.007 0.000 0.976 83 Q CA 1.566 57.356 55.803 -0.022 0.000 0.858 83 Q CB -0.695 28.020 28.738 -0.038 0.000 0.907 83 Q HN 0.687 nan 8.270 nan 0.000 0.433 84 A N 0.409 123.225 122.820 -0.007 0.000 1.970 84 A HA -0.053 4.268 4.320 0.000 0.000 0.216 84 A C 2.381 179.982 177.584 0.029 0.000 1.170 84 A CA 1.143 53.194 52.037 0.024 0.000 0.645 84 A CB -0.274 18.769 19.000 0.072 0.000 0.816 84 A HN 0.276 nan 8.150 nan 0.000 0.447 85 S N 0.082 115.797 115.700 0.024 0.000 2.419 85 S HA -0.095 4.376 4.470 0.000 0.000 0.235 85 S C 1.469 176.078 174.600 0.015 0.000 1.019 85 S CA 1.258 59.470 58.200 0.020 0.000 0.982 85 S CB -0.389 62.821 63.200 0.016 0.000 0.789 85 S HN 0.551 nan 8.310 nan 0.000 0.490 86 L N 0.694 121.925 121.223 0.014 0.000 2.599 86 L HA 0.200 4.540 4.340 0.000 0.000 0.230 86 L C 0.038 176.917 176.870 0.014 0.000 1.141 86 L CA 0.186 55.033 54.840 0.012 0.000 0.877 86 L CB -0.303 41.763 42.059 0.011 0.000 1.009 86 L HN 0.174 nan 8.230 nan 0.000 0.447 87 L N -0.304 120.929 121.223 0.018 0.000 2.307 87 L HA 0.324 4.664 4.340 0.000 0.000 0.282 87 L C 0.653 177.533 176.870 0.016 0.000 1.051 87 L CA -0.391 54.460 54.840 0.019 0.000 0.804 87 L CB 1.597 43.672 42.059 0.027 0.000 1.197 87 L HN 0.049 nan 8.230 nan 0.000 0.431 88 S N -0.192 115.516 115.700 0.013 0.000 2.652 88 S HA 0.188 4.658 4.470 0.000 0.000 0.270 88 S C 0.483 175.091 174.600 0.012 0.000 1.243 88 S CA -0.707 57.500 58.200 0.011 0.000 0.999 88 S CB 1.512 64.716 63.200 0.007 0.000 0.973 88 S HN 0.613 nan 8.310 nan 0.000 0.544 89 D N 0.996 121.402 120.400 0.010 0.000 2.133 89 D HA -0.113 4.527 4.640 0.000 0.000 0.195 89 D C 1.274 177.581 176.300 0.012 0.000 0.997 89 D CA 1.626 55.632 54.000 0.010 0.000 0.840 89 D CB -0.309 40.495 40.800 0.007 0.000 0.947 89 D HN 0.628 nan 8.370 nan 0.000 0.452 90 D N 0.266 120.671 120.400 0.010 0.000 2.144 90 D HA -0.106 4.534 4.640 0.000 0.000 0.200 90 D C 1.511 177.818 176.300 0.012 0.000 0.978 90 D CA 0.701 54.707 54.000 0.010 0.000 0.833 90 D CB -0.195 40.608 40.800 0.005 0.000 0.961 90 D HN 0.197 nan 8.370 nan 0.000 0.470 91 D N 0.558 120.965 120.400 0.013 0.000 2.104 91 D HA -0.107 4.534 4.640 0.000 0.000 0.194 91 D C 2.306 178.624 176.300 0.030 0.000 0.994 91 D CA 0.484 54.494 54.000 0.016 0.000 0.830 91 D CB -0.264 40.546 40.800 0.017 0.000 0.959 91 D HN 0.284 nan 8.370 nan 0.000 0.452 92 I N 1.039 121.627 120.570 0.031 0.000 2.226 92 I HA -0.251 3.919 4.170 0.000 0.000 0.245 92 I C 2.457 178.601 176.117 0.045 0.000 1.100 92 I CA 1.006 62.330 61.300 0.040 0.000 1.374 92 I CB -0.202 37.814 38.000 0.027 0.000 1.057 92 I HN -0.072 nan 8.210 nan 0.000 0.413 93 A N 1.000 123.840 122.820 0.034 0.000 1.898 93 A HA -0.186 4.134 4.320 0.000 0.000 0.216 93 A C 2.057 179.668 177.584 0.046 0.000 1.181 93 A CA 1.720 53.778 52.037 0.036 0.000 0.620 93 A CB -0.586 18.428 19.000 0.024 0.000 0.819 93 A HN 0.395 nan 8.150 nan 0.000 0.442 94 N N 0.254 118.977 118.700 0.039 0.000 2.084 94 N HA -0.095 4.646 4.740 0.000 0.000 0.190 94 N C 1.634 177.186 175.510 0.070 0.000 1.030 94 N CA 1.411 54.484 53.050 0.037 0.000 0.849 94 N CB -0.528 37.964 38.487 0.008 0.000 1.012 94 N HN 0.489 nan 8.380 nan 0.000 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0.000 1.123 98 Y CB -0.793 37.508 38.460 -0.265 0.000 0.980 98 Y HN 0.351 nan 8.280 nan 0.000 0.493 99 Y N 0.383 120.576 120.300 -0.178 0.000 2.181 99 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 99 Y C 3.087 178.875 175.900 -0.187 0.000 1.146 99 Y CA 1.858 59.796 58.100 -0.269 0.000 1.164 99 Y CB -1.092 37.317 38.460 -0.085 0.000 0.982 99 Y HN 0.325 nan 8.280 nan 0.000 0.515 100 S N -0.960 114.773 115.700 0.055 0.000 2.442 100 S HA -0.171 4.299 4.470 0.000 0.000 0.236 100 S C 2.007 176.592 174.600 -0.025 0.000 1.007 100 S CA 1.127 59.345 58.200 0.030 0.000 0.965 100 S CB -0.834 62.395 63.200 0.049 0.000 0.773 100 S HN 0.467 nan 8.310 nan 0.000 0.504 101 S N 0.878 116.527 115.700 -0.084 0.000 2.527 101 S HA 0.285 4.755 4.470 0.000 0.000 0.222 101 S C 0.803 175.336 174.600 -0.110 0.000 0.985 101 S CA -0.490 57.661 58.200 -0.083 0.000 0.921 101 S CB -0.684 62.474 63.200 -0.070 0.000 0.772 101 S HN 0.514 nan 8.310 nan 0.000 0.529 102 L N 0.000 121.122 121.223 -0.169 0.000 0.000 102 L HA 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