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_D 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 0.026 0.000 0.502 23 D N 0.260 120.673 120.400 0.021 0.000 2.412 23 D HA 0.566 5.206 4.640 0.000 0.000 0.224 23 D C 1.252 177.565 176.300 0.023 0.000 1.093 23 D CA 0.230 54.240 54.000 0.016 0.000 0.850 23 D CB 1.317 42.120 40.800 0.005 0.000 1.046 23 D HN 0.559 nan 8.370 nan 0.000 0.507 24 A N 3.761 126.605 122.820 0.040 0.000 1.972 24 A HA -0.012 4.308 4.320 0.000 0.000 0.219 24 A C 2.029 179.641 177.584 0.047 0.000 1.169 24 A CA 1.701 53.786 52.037 0.080 0.000 0.635 24 A CB -0.377 18.682 19.000 0.097 0.000 0.810 24 A HN 0.617 nan 8.150 nan 0.000 0.446 25 A N -0.390 122.435 122.820 0.008 0.000 1.968 25 A HA 0.292 4.612 4.320 0.000 0.000 0.217 25 A C 2.411 179.944 177.584 -0.085 0.000 1.169 25 A CA 1.634 53.650 52.037 -0.035 0.000 0.638 25 A CB -0.744 18.245 19.000 -0.019 0.000 0.812 25 A HN 0.940 nan 8.150 nan 0.000 0.446 26 A N -0.392 122.393 122.820 -0.059 0.000 1.929 26 A HA 0.207 4.527 4.320 0.000 0.000 0.216 26 A C 2.339 179.858 177.584 -0.108 0.000 1.176 26 A CA 1.646 53.642 52.037 -0.068 0.000 0.628 26 A CB -1.206 17.773 19.000 -0.035 0.000 0.816 26 A HN 0.641 nan 8.150 nan 0.000 0.444 27 G N -0.715 108.023 108.800 -0.104 0.000 2.418 27 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 27 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 27 G C 1.623 176.242 174.900 -0.468 0.000 1.158 27 G CA 1.074 46.085 45.100 -0.148 0.000 0.771 27 G HN 0.610 nan 8.290 nan 0.000 0.545 28 Q N 0.174 119.568 119.800 -0.678 0.000 2.124 28 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 28 Q C 2.779 178.439 176.000 -0.566 0.000 0.977 28 Q CA 1.387 56.502 55.803 -1.146 0.000 0.850 28 Q CB -0.290 27.939 28.738 -0.849 0.000 0.901 28 Q HN 0.409 nan 8.270 nan 0.000 0.429 29 A N 0.960 123.592 122.820 -0.313 0.000 1.902 29 A HA -0.211 4.110 4.320 0.000 0.000 0.217 29 A C 2.021 179.511 177.584 -0.157 0.000 1.181 29 A CA 1.858 53.785 52.037 -0.184 0.000 0.623 29 A CB -0.430 18.499 19.000 -0.117 0.000 0.818 29 A HN 0.261 nan 8.150 nan 0.000 0.443 30 K N 0.163 120.468 120.400 -0.160 0.000 2.217 30 K HA 0.164 4.485 4.320 0.000 0.000 0.202 30 K C 1.789 178.346 176.600 -0.072 0.000 1.051 30 K CA 1.275 57.509 56.287 -0.088 0.000 0.952 30 K CB -0.518 31.948 32.500 -0.056 0.000 0.736 30 K HN 0.301 nan 8.250 nan 0.000 0.453 31 A N 0.457 123.180 122.820 -0.161 0.000 2.125 31 A HA 0.007 4.327 4.320 0.000 0.000 0.219 31 A C 2.226 179.831 177.584 0.036 0.000 1.156 31 A CA 1.508 53.514 52.037 -0.052 0.000 0.671 31 A CB -0.811 18.032 19.000 -0.261 0.000 0.794 31 A HN 0.389 nan 8.150 nan 0.000 0.459 32 A N 0.262 123.068 122.820 -0.022 0.000 1.917 32 A HA -0.130 4.190 4.320 0.000 0.000 0.219 32 A C 2.271 179.885 177.584 0.050 0.000 1.182 32 A CA 2.226 54.272 52.037 0.016 0.000 0.633 32 A CB -1.348 17.646 19.000 -0.011 0.000 0.819 32 A HN 1.245 nan 8.150 nan 0.000 0.448 33 V N -3.081 116.861 119.914 0.046 0.000 2.867 33 V HA -0.225 3.895 4.120 0.000 0.000 0.260 33 V C 1.967 178.118 176.094 0.095 0.000 1.099 33 V CA 1.835 64.169 62.300 0.057 0.000 1.122 33 V CB -1.794 30.053 31.823 0.041 0.000 0.708 33 V HN 0.585 nan 8.190 nan 0.000 0.490 34 C N 0.512 119.902 119.300 0.151 0.000 2.634 34 C HA 0.584 5.045 4.460 0.000 0.000 0.268 34 C C 3.051 178.182 174.990 0.234 0.000 1.322 34 C CA 0.206 59.361 59.018 0.227 0.000 1.737 34 C CB -0.937 26.999 27.740 0.326 0.000 1.976 34 C HN 0.657 nan 8.230 nan 0.000 0.547 35 A N 1.122 124.056 122.820 0.189 0.000 2.014 35 A HA 0.218 4.538 4.320 0.000 0.000 0.218 35 A C 2.317 179.969 177.584 0.113 0.000 1.163 35 A CA 1.645 53.789 52.037 0.178 0.000 0.652 35 A CB -0.537 18.549 19.000 0.142 0.000 0.808 35 A HN 0.524 nan 8.150 nan 0.000 0.449 36 A N -0.934 121.931 122.820 0.076 0.000 1.873 36 A HA -0.144 4.176 4.320 0.000 0.000 0.215 36 A C 2.237 179.825 177.584 0.008 0.000 1.186 36 A CA 1.722 53.778 52.037 0.032 0.000 0.616 36 A CB -1.065 17.947 19.000 0.020 0.000 0.823 36 A HN 0.588 nan 8.150 nan 0.000 0.442 37 C N -1.844 117.464 119.300 0.014 0.000 2.485 37 C HA 0.101 4.561 4.460 0.000 0.000 0.278 37 C C 2.115 177.041 174.990 -0.107 0.000 1.356 37 C CA 0.608 59.609 59.018 -0.028 0.000 1.747 37 C CB -1.134 26.570 27.740 -0.061 0.000 2.001 37 C HN 0.649 nan 8.230 nan 0.000 0.501 38 H N 0.005 119.137 119.070 0.103 0.000 2.652 38 H HA 0.312 4.868 4.556 0.001 0.000 0.274 38 H C 1.222 176.595 175.328 0.075 0.000 1.021 38 H CA 1.059 57.143 56.048 0.061 0.000 1.187 38 H CB 0.185 29.921 29.762 -0.044 0.000 1.505 38 H HN 0.529 nan 8.280 nan 0.000 0.530 39 G N 0.287 109.187 108.800 0.166 0.000 2.721 39 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 39 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 39 G C 0.885 175.891 174.900 0.176 0.000 1.236 39 G CA -0.159 45.021 45.100 0.133 0.000 0.786 39 G HN 0.355 nan 8.290 nan 0.000 0.616 40 A N 0.004 122.902 122.820 0.130 0.000 2.076 40 A HA 0.153 4.473 4.320 0.000 0.000 0.220 40 A C 1.734 179.417 177.584 0.166 0.000 1.160 40 A CA 2.574 54.692 52.037 0.136 0.000 0.653 40 A CB -0.028 19.024 19.000 0.087 0.000 0.801 40 A HN 0.938 nan 8.150 nan 0.000 0.455 41 D N -2.739 117.754 120.400 0.154 0.000 2.571 41 D HA 0.355 4.996 4.640 0.000 0.000 0.239 41 D C 1.003 177.409 176.300 0.177 0.000 1.267 41 D CA 0.734 54.818 54.000 0.140 0.000 0.823 41 D CB -0.009 40.839 40.800 0.080 0.000 1.056 41 D HN 0.435 nan 8.370 nan 0.000 0.494 42 G N 0.883 109.846 108.800 0.273 0.000 2.162 42 G HA2 -0.311 3.650 3.960 0.000 0.000 0.260 42 G HA3 -0.311 3.650 3.960 0.000 0.000 0.260 42 G C 0.161 175.134 174.900 0.123 0.000 0.976 42 G CA -0.095 45.148 45.100 0.238 0.000 0.655 42 G HN 0.442 nan 8.290 nan 0.000 0.533 43 N N 0.900 119.667 118.700 0.111 0.000 2.425 43 N HA 0.626 5.366 4.740 0.000 0.000 0.268 43 N C 0.368 175.929 175.510 0.084 0.000 0.991 43 N CA 0.100 53.199 53.050 0.081 0.000 0.931 43 N CB 1.225 39.745 38.487 0.057 0.000 1.130 43 N HN 0.538 nan 8.380 nan 0.000 0.493 44 A N 0.975 123.849 122.820 0.090 0.000 2.271 44 A HA 0.401 4.722 4.320 0.000 0.000 0.288 44 A C 1.095 178.694 177.584 0.026 0.000 1.094 44 A CA -0.306 51.776 52.037 0.075 0.000 0.828 44 A CB 0.424 19.500 19.000 0.125 0.000 1.091 44 A HN 0.741 nan 8.150 nan 0.000 0.493 45 T N -1.498 113.040 114.554 -0.027 0.000 2.954 45 T HA 0.300 4.651 4.350 0.000 0.000 0.252 45 T C 0.381 175.024 174.700 -0.095 0.000 0.983 45 T CA 0.109 62.181 62.100 -0.047 0.000 0.941 45 T CB -0.464 68.377 68.868 -0.045 0.000 1.141 45 T HN 0.364 nan 8.240 nan 0.000 0.500 46 I N 3.533 123.983 120.570 -0.200 0.000 2.496 46 I HA 0.311 4.482 4.170 0.000 0.000 0.285 46 I C -2.346 173.693 176.117 -0.130 0.000 1.080 46 I CA -2.590 58.527 61.300 -0.306 0.000 1.404 46 I CB 0.740 38.249 38.000 -0.817 0.000 1.403 46 I HN -0.027 nan 8.210 nan 0.000 0.539 47 P HA 0.043 nan 4.420 nan 0.000 0.264 47 P C 0.769 178.152 177.300 0.138 0.000 1.193 47 P CA 0.619 63.739 63.100 0.032 0.000 0.763 47 P CB 0.568 32.278 31.700 0.016 0.000 0.810 48 G N 1.613 110.505 108.800 0.153 0.000 2.199 48 G HA2 -0.264 3.697 3.960 0.000 0.000 0.254 48 G HA3 -0.264 3.697 3.960 0.000 0.000 0.254 48 G C -0.202 174.844 174.900 0.244 0.000 0.982 48 G CA -0.378 44.829 45.100 0.177 0.000 0.632 48 G HN 0.511 nan 8.290 nan 0.000 0.529 49 Y N 2.082 122.370 120.300 -0.020 0.000 2.323 49 Y HA 0.510 5.060 4.550 0.000 0.000 0.331 49 Y C -1.570 174.342 175.900 0.021 0.000 1.092 49 Y CA -2.068 56.007 58.100 -0.041 0.000 1.150 49 Y CB 1.765 40.150 38.460 -0.124 0.000 1.200 49 Y HN 0.045 nan 8.280 nan 0.000 0.472 50 P HA 0.145 nan 4.420 nan 0.000 0.290 50 P C -1.180 176.244 177.300 0.206 0.000 1.275 50 P CA -0.666 62.538 63.100 0.173 0.000 0.841 50 P CB 1.116 32.904 31.700 0.148 0.000 1.042 51 N N 1.744 120.515 118.700 0.119 0.000 2.492 51 N HA 0.075 4.816 4.740 0.000 0.000 0.260 51 N C 1.016 176.530 175.510 0.006 0.000 1.215 51 N CA 0.051 53.147 53.050 0.076 0.000 0.923 51 N CB 0.540 39.057 38.487 0.051 0.000 1.092 51 N HN 0.427 nan 8.380 nan 0.000 0.448 52 L N 0.314 121.489 121.223 -0.080 0.000 2.672 52 L HA 0.203 4.544 4.340 0.000 0.000 0.236 52 L C 0.931 177.776 176.870 -0.042 0.000 1.092 52 L CA -0.096 54.630 54.840 -0.192 0.000 0.887 52 L CB 0.019 41.676 42.059 -0.670 0.000 1.168 52 L HN 0.413 nan 8.230 nan 0.000 0.502 53 K N 1.685 122.102 120.400 0.029 0.000 2.453 53 K HA 0.107 4.427 4.320 0.000 0.000 0.280 53 K C 1.128 177.747 176.600 0.033 0.000 1.045 53 K CA 1.007 57.333 56.287 0.066 0.000 1.059 53 K CB 0.154 32.685 32.500 0.051 0.000 0.901 53 K HN 0.255 nan 8.250 nan 0.000 0.475 54 G N 2.456 111.273 108.800 0.028 0.000 2.168 54 G HA2 -0.316 3.645 3.960 0.000 0.000 0.263 54 G HA3 -0.316 3.645 3.960 0.000 0.000 0.263 54 G C 0.028 174.942 174.900 0.023 0.000 0.977 54 G CA 0.586 45.693 45.100 0.012 0.000 0.659 54 G HN 0.676 nan 8.290 nan 0.000 0.533 55 Q N 1.007 120.832 119.800 0.041 0.000 2.432 55 Q HA 0.280 4.620 4.340 0.000 0.000 0.264 55 Q C 0.817 176.863 176.000 0.077 0.000 1.035 55 Q CA -0.093 55.743 55.803 0.055 0.000 0.908 55 Q CB 0.316 29.106 28.738 0.087 0.000 1.280 55 Q HN 0.467 nan 8.270 nan 0.000 0.455 56 N N 2.328 121.075 118.700 0.079 0.000 2.412 56 N HA -0.127 4.613 4.740 0.000 0.000 0.258 56 N C 0.425 176.012 175.510 0.129 0.000 1.236 56 N CA 0.439 53.542 53.050 0.089 0.000 0.882 56 N CB 0.599 39.127 38.487 0.068 0.000 1.066 56 N HN 0.851 nan 8.380 nan 0.000 0.465 57 E N 2.754 123.007 120.200 0.088 0.000 2.038 57 E HA -0.307 4.043 4.350 0.000 0.000 0.195 57 E C 1.605 178.254 176.600 0.080 0.000 1.000 57 E CA 1.355 57.804 56.400 0.082 0.000 0.803 57 E CB -0.035 29.700 29.700 0.059 0.000 0.750 57 E HN 0.791 nan 8.360 nan 0.000 0.448 58 Q N -0.681 119.166 119.800 0.078 0.000 2.135 58 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 58 Q C 2.000 178.045 176.000 0.075 0.000 0.981 58 Q CA 1.808 57.650 55.803 0.065 0.000 0.856 58 Q CB -0.289 28.487 28.738 0.064 0.000 0.902 58 Q HN 0.454 nan 8.270 nan 0.000 0.425 59 Y N 0.493 120.797 120.300 0.007 0.000 2.200 59 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 59 Y C 1.737 177.640 175.900 0.006 0.000 1.137 59 Y CA 1.582 59.683 58.100 0.002 0.000 1.163 59 Y CB -0.125 38.334 38.460 -0.002 0.000 0.988 59 Y HN 0.110 nan 8.280 nan 0.000 0.518 60 I N -1.027 119.545 120.570 0.003 0.000 2.163 60 I HA -0.341 3.829 4.170 0.000 0.000 0.243 60 I C 2.253 178.308 176.117 -0.102 0.000 1.085 60 I CA 1.378 62.638 61.300 -0.068 0.000 1.347 60 I CB -0.688 37.342 38.000 0.050 0.000 1.044 60 I HN 0.086 nan 8.210 nan 0.000 0.408 61 V N 1.059 120.944 119.914 -0.049 0.000 2.233 61 V HA -0.323 3.797 4.120 0.000 0.000 0.247 61 V C 2.691 178.730 176.094 -0.092 0.000 1.050 61 V CA 2.487 64.762 62.300 -0.042 0.000 1.010 61 V CB -0.952 30.864 31.823 -0.012 0.000 0.637 61 V HN 0.638 nan 8.190 nan 0.000 0.444 62 S N 0.955 116.573 115.700 -0.137 0.000 2.383 62 S HA -0.194 4.277 4.470 0.000 0.000 0.227 62 S C 2.113 176.571 174.600 -0.236 0.000 1.026 62 S CA 1.657 59.764 58.200 -0.156 0.000 0.981 62 S CB -0.684 62.437 63.200 -0.131 0.000 0.818 62 S HN 0.746 nan 8.310 nan 0.000 0.472 63 S N 2.388 117.851 115.700 -0.395 0.000 2.371 63 S HA 0.066 4.536 4.470 0.000 0.000 0.224 63 S C 1.906 176.417 174.600 -0.148 0.000 1.029 63 S CA 0.897 58.853 58.200 -0.406 0.000 0.978 63 S CB -0.960 61.844 63.200 -0.661 0.000 0.833 63 S HN 0.558 nan 8.310 nan 0.000 0.466 64 I N 2.070 122.613 120.570 -0.045 0.000 2.226 64 I HA -0.170 4.000 4.170 0.000 0.000 0.245 64 I C 2.593 178.745 176.117 0.059 0.000 1.100 64 I CA 1.350 62.706 61.300 0.094 0.000 1.374 64 I CB -0.333 37.693 38.000 0.042 0.000 1.057 64 I HN 0.282 nan 8.210 nan 0.000 0.413 65 K N 1.022 121.409 120.400 -0.022 0.000 2.147 65 K HA -0.104 4.216 4.320 0.000 0.000 0.205 65 K C 2.266 178.832 176.600 -0.056 0.000 1.049 65 K CA 1.329 57.600 56.287 -0.026 0.000 0.936 65 K CB -0.247 32.230 32.500 -0.038 0.000 0.722 65 K HN 0.322 nan 8.250 nan 0.000 0.446 66 A N 0.920 123.659 122.820 -0.135 0.000 1.902 66 A HA -0.172 4.148 4.320 0.000 0.000 0.217 66 A C 1.831 179.282 177.584 -0.222 0.000 1.181 66 A CA 1.256 53.165 52.037 -0.214 0.000 0.623 66 A CB -0.688 18.112 19.000 -0.333 0.000 0.818 66 A HN 0.247 nan 8.150 nan 0.000 0.443 67 Y N -0.035 120.232 120.300 -0.054 0.000 2.181 67 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 67 Y C 2.387 178.269 175.900 -0.030 0.000 1.146 67 Y CA 1.748 59.824 58.100 -0.040 0.000 1.164 67 Y CB -0.388 38.048 38.460 -0.041 0.000 0.982 67 Y HN 0.318 nan 8.280 nan 0.000 0.515 68 K N 0.274 120.747 120.400 0.122 0.000 2.074 68 K HA -0.196 4.125 4.320 0.000 0.000 0.209 68 K C 1.213 177.831 176.600 0.030 0.000 1.048 68 K CA 1.829 58.154 56.287 0.062 0.000 0.926 68 K CB -0.138 32.386 32.500 0.040 0.000 0.713 68 K HN 0.231 nan 8.250 nan 0.000 0.444 69 N N 0.902 119.605 118.700 0.005 0.000 2.398 69 N HA -0.010 4.731 4.740 0.000 0.000 0.188 69 N C -0.543 174.959 175.510 -0.013 0.000 1.122 69 N CA 0.463 53.507 53.050 -0.010 0.000 0.866 69 N CB 0.481 38.952 38.487 -0.026 0.000 0.970 69 N HN 0.194 nan 8.380 nan 0.000 0.462 70 K N -0.110 120.288 120.400 -0.003 0.000 3.230 70 K HA -0.190 4.130 4.320 0.000 0.000 0.285 70 K C -0.088 176.492 176.600 -0.033 0.000 1.196 70 K CA 0.628 56.915 56.287 -0.001 0.000 0.838 70 K CB -1.401 31.104 32.500 0.008 0.000 1.262 70 K HN 0.393 nan 8.250 nan 0.000 0.492 71 E N 0.236 120.391 120.200 -0.075 0.000 2.479 71 E HA 0.048 4.398 4.350 0.000 0.000 0.193 71 E C -0.005 176.516 176.600 -0.132 0.000 1.049 71 E CA 0.159 56.505 56.400 -0.090 0.000 0.870 71 E CB 0.358 30.003 29.700 -0.093 0.000 0.944 71 E HN 0.217 nan 8.360 nan 0.000 0.492 72 R N 0.418 120.810 120.500 -0.181 0.000 2.480 72 R HA 0.480 4.820 4.340 0.000 0.000 0.306 72 R C -0.858 175.423 176.300 -0.031 0.000 0.958 72 R CA -0.316 55.681 56.100 -0.172 0.000 0.861 72 R CB 2.171 32.208 30.300 -0.438 0.000 1.171 72 R HN -0.132 nan 8.270 nan 0.000 0.445 73 S N 1.064 116.765 115.700 0.002 0.000 2.588 73 S HA 0.824 5.294 4.470 0.000 0.000 0.275 73 S C -0.948 173.671 174.600 0.031 0.000 1.130 73 S CA 0.140 58.357 58.200 0.027 0.000 0.855 73 S CB 1.903 65.109 63.200 0.009 0.000 1.116 73 S HN 0.951 nan 8.310 nan 0.000 0.472 74 G N 1.189 110.007 108.800 0.031 0.000 2.788 74 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 74 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 74 G C 0.806 175.721 174.900 0.024 0.000 1.147 74 G CA 0.070 45.183 45.100 0.023 0.000 0.755 74 G HN 2.157 nan 8.290 nan 0.000 0.634 75 G N 0.148 108.957 108.800 0.016 0.000 2.672 75 G HA2 -0.224 3.736 3.960 0.000 0.000 0.324 75 G HA3 -0.224 3.736 3.960 0.000 0.000 0.324 75 G C 1.462 176.361 174.900 -0.003 0.000 1.286 75 G CA 1.232 46.338 45.100 0.011 0.000 1.004 75 G HN 1.713 nan 8.290 nan 0.000 0.548 76 L N 1.741 122.951 121.223 -0.022 0.000 2.465 76 L HA 0.197 4.537 4.340 0.000 0.000 0.224 76 L C 3.327 180.146 176.870 -0.086 0.000 1.145 76 L CA 1.195 55.984 54.840 -0.085 0.000 0.834 76 L CB -0.588 41.369 42.059 -0.171 0.000 0.944 76 L HN 0.706 nan 8.230 nan 0.000 0.451 77 A N 0.622 123.450 122.820 0.013 0.000 1.948 77 A HA -0.258 4.062 4.320 0.000 0.000 0.220 77 A C 2.618 180.234 177.584 0.053 0.000 1.177 77 A CA 1.804 53.911 52.037 0.117 0.000 0.636 77 A CB -0.599 18.516 19.000 0.192 0.000 0.815 77 A HN 0.409 nan 8.150 nan 0.000 0.449 78 A N -0.587 122.245 122.820 0.019 0.000 1.917 78 A HA -0.106 4.214 4.320 0.000 0.000 0.219 78 A C 2.255 179.822 177.584 -0.029 0.000 1.182 78 A CA 2.049 54.090 52.037 0.006 0.000 0.633 78 A CB -1.047 17.954 19.000 0.002 0.000 0.819 78 A HN 0.455 nan 8.150 nan 0.000 0.448 79 V N -0.916 118.955 119.914 -0.072 0.000 2.295 79 V HA -0.273 3.847 4.120 0.000 0.000 0.246 79 V C 2.562 178.569 176.094 -0.145 0.000 1.049 79 V CA 2.427 64.666 62.300 -0.101 0.000 1.024 79 V CB -0.554 31.184 31.823 -0.143 0.000 0.648 79 V HN 0.686 nan 8.190 nan 0.000 0.447 80 M N -0.489 118.964 119.600 -0.246 0.000 2.288 80 M HA -0.077 4.403 4.480 0.000 0.000 0.266 80 M C 2.080 178.248 176.300 -0.221 0.000 1.072 80 M CA 1.541 56.614 55.300 -0.379 0.000 1.132 80 M CB -0.637 31.435 32.600 -0.880 0.000 1.386 80 M HN 0.304 nan 8.290 nan 0.000 0.432 81 Q N -0.310 119.456 119.800 -0.057 0.000 2.077 81 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 81 Q C 2.068 178.077 176.000 0.016 0.000 0.989 81 Q CA 2.035 57.875 55.803 0.063 0.000 0.853 81 Q CB -0.507 28.279 28.738 0.081 0.000 0.907 81 Q HN 0.694 nan 8.270 nan 0.000 0.418 82 A N 0.700 123.513 122.820 -0.011 0.000 1.930 82 A HA -0.195 4.125 4.320 0.000 0.000 0.217 82 A C 2.041 179.620 177.584 -0.009 0.000 1.175 82 A CA 1.141 53.174 52.037 -0.006 0.000 0.627 82 A CB -0.258 18.735 19.000 -0.011 0.000 0.815 82 A HN 0.256 nan 8.150 nan 0.000 0.443 83 Q N -0.528 119.256 119.800 -0.027 0.000 2.123 83 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 83 Q C 2.372 178.370 176.000 -0.003 0.000 0.966 83 Q CA 1.432 57.225 55.803 -0.016 0.000 0.845 83 Q CB -0.692 28.029 28.738 -0.027 0.000 0.907 83 Q HN 0.644 nan 8.270 nan 0.000 0.439 84 A N 1.587 124.404 122.820 -0.005 0.000 1.972 84 A HA -0.160 4.160 4.320 0.000 0.000 0.219 84 A C 2.361 179.963 177.584 0.030 0.000 1.169 84 A CA 1.797 53.850 52.037 0.026 0.000 0.635 84 A CB -0.534 18.512 19.000 0.076 0.000 0.810 84 A HN 0.469 nan 8.150 nan 0.000 0.446 85 S N 0.067 115.782 115.700 0.025 0.000 2.442 85 S HA -0.056 4.414 4.470 0.000 0.000 0.236 85 S C 1.638 176.247 174.600 0.016 0.000 1.007 85 S CA 1.278 59.491 58.200 0.022 0.000 0.965 85 S CB -0.683 62.528 63.200 0.018 0.000 0.773 85 S HN 0.478 nan 8.310 nan 0.000 0.504 86 L N 0.407 121.639 121.223 0.015 0.000 2.465 86 L HA 0.231 4.572 4.340 0.000 0.000 0.224 86 L C 0.484 177.362 176.870 0.015 0.000 1.145 86 L CA 0.373 55.221 54.840 0.013 0.000 0.834 86 L CB -0.470 41.597 42.059 0.013 0.000 0.944 86 L HN 0.292 nan 8.230 nan 0.000 0.451 87 L N -0.488 120.746 121.223 0.019 0.000 2.322 87 L HA 0.320 4.660 4.340 0.000 0.000 0.279 87 L C 0.601 177.481 176.870 0.017 0.000 1.036 87 L CA -0.473 54.379 54.840 0.020 0.000 0.807 87 L CB 1.603 43.679 42.059 0.027 0.000 1.226 87 L HN 0.032 nan 8.230 nan 0.000 0.433 88 S N -0.244 115.464 115.700 0.014 0.000 2.652 88 S HA 0.175 4.645 4.470 0.000 0.000 0.270 88 S C 0.552 175.159 174.600 0.012 0.000 1.243 88 S CA -0.799 57.408 58.200 0.011 0.000 0.999 88 S CB 1.342 64.547 63.200 0.008 0.000 0.973 88 S HN 0.609 nan 8.310 nan 0.000 0.544 89 D N 0.770 121.176 120.400 0.010 0.000 2.182 89 D HA -0.147 4.493 4.640 0.000 0.000 0.201 89 D C 1.353 177.660 176.300 0.012 0.000 0.986 89 D CA 1.768 55.774 54.000 0.010 0.000 0.847 89 D CB -0.409 40.394 40.800 0.006 0.000 0.942 89 D HN 0.846 nan 8.370 nan 0.000 0.467 90 D N 0.711 121.117 120.400 0.010 0.000 2.097 90 D HA -0.155 4.485 4.640 0.000 0.000 0.195 90 D C 1.463 177.771 176.300 0.014 0.000 0.989 90 D CA 1.157 55.164 54.000 0.011 0.000 0.827 90 D CB 0.149 40.953 40.800 0.007 0.000 0.966 90 D HN -0.122 nan 8.370 nan 0.000 0.456 91 D N 0.053 120.461 120.400 0.014 0.000 2.126 91 D HA -0.196 4.445 4.640 0.000 0.000 0.190 91 D C 2.250 178.570 176.300 0.033 0.000 1.001 91 D CA 0.987 54.998 54.000 0.018 0.000 0.841 91 D CB -0.396 40.415 40.800 0.018 0.000 0.949 91 D HN 0.395 nan 8.370 nan 0.000 0.446 92 I N 1.054 121.644 120.570 0.033 0.000 2.179 92 I HA -0.284 3.886 4.170 0.000 0.000 0.242 92 I C 2.545 178.690 176.117 0.047 0.000 1.088 92 I CA 1.144 62.469 61.300 0.042 0.000 1.357 92 I CB -0.269 37.747 38.000 0.027 0.000 1.051 92 I HN -0.063 nan 8.210 nan 0.000 0.409 93 A N 1.145 123.985 122.820 0.034 0.000 1.892 93 A HA -0.265 4.055 4.320 0.000 0.000 0.218 93 A C 2.073 179.686 177.584 0.048 0.000 1.188 93 A CA 2.325 54.383 52.037 0.036 0.000 0.631 93 A CB -0.810 18.204 19.000 0.024 0.000 0.822 93 A HN 0.435 nan 8.150 nan 0.000 0.447 94 N N 0.071 118.795 118.700 0.041 0.000 2.120 94 N HA -0.101 4.640 4.740 0.000 0.000 0.188 94 N C 1.649 177.202 175.510 0.071 0.000 1.024 94 N CA 1.520 54.594 53.050 0.039 0.000 0.852 94 N CB -0.581 37.913 38.487 0.012 0.000 1.003 94 N HN 0.518 nan 8.380 nan 0.000 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0.000 1.106 98 Y CB -0.985 37.301 38.460 -0.290 0.000 0.976 98 Y HN 0.374 nan 8.280 nan 0.000 0.483 99 Y N 0.470 120.697 120.300 -0.122 0.000 2.224 99 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 99 Y C 3.033 178.832 175.900 -0.169 0.000 1.146 99 Y CA 1.801 59.751 58.100 -0.250 0.000 1.182 99 Y CB -1.068 37.344 38.460 -0.080 0.000 0.983 99 Y HN 0.318 nan 8.280 nan 0.000 0.524 100 S N -0.997 114.742 115.700 0.065 0.000 2.442 100 S HA -0.193 4.277 4.470 0.000 0.000 0.236 100 S C 2.003 176.593 174.600 -0.017 0.000 1.007 100 S CA 1.158 59.380 58.200 0.037 0.000 0.965 100 S CB -0.848 62.383 63.200 0.052 0.000 0.773 100 S HN 0.493 nan 8.310 nan 0.000 0.504 101 S N 0.474 116.132 115.700 -0.070 0.000 2.501 101 S HA 0.254 4.724 4.470 0.000 0.000 0.220 101 S C 0.696 175.235 174.600 -0.102 0.000 0.997 101 S CA -0.443 57.714 58.200 -0.071 0.000 0.919 101 S CB -0.537 62.627 63.200 -0.059 0.000 0.778 101 S HN 0.253 nan 8.310 nan 0.000 0.523 102 L N 0.000 121.123 121.223 -0.166 0.000 0.000 102 L HA 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