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 2qjb_1_C DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS HHcPEDAINN TcITNGHcFT MIEEDDQGET TLTSGcLGLE DATA SEQUENCE GSDFQcRDTP IPHQRRSIEc cRTNLcNQYL QPTLP 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.752 174.700 0.086 0.000 1.109 32 T CA 0.000 62.138 62.100 0.063 0.000 1.349 32 T CB 0.000 68.914 68.868 0.077 0.000 0.612 33 L N 4.935 126.216 121.223 0.097 0.000 2.395 33 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 33 L C -1.733 175.232 176.870 0.158 0.000 1.133 33 L CA -2.163 52.738 54.840 0.102 0.000 0.812 33 L CB 0.771 42.881 42.059 0.085 0.000 1.125 33 L HN 0.535 nan 8.230 nan 0.000 0.452 34 P HA -0.088 nan 4.420 nan 0.000 0.261 34 P C -0.351 177.002 177.300 0.088 0.000 1.183 34 P CA 0.476 63.587 63.100 0.019 0.000 0.761 34 P CB 0.122 31.815 31.700 -0.013 0.000 0.785 35 F N 1.849 121.787 119.950 -0.019 0.000 2.915 35 F HA 0.451 4.978 4.527 -0.000 0.000 0.347 35 F C -0.775 175.003 175.800 -0.036 0.000 1.104 35 F CA -0.618 57.366 58.000 -0.027 0.000 1.126 35 F CB 0.081 39.063 39.000 -0.031 0.000 1.145 35 F HN 0.055 nan 8.300 nan 0.000 0.541 36 L N 2.261 123.118 121.223 -0.609 0.000 2.385 36 L HA 0.574 4.913 4.340 -0.000 0.000 0.273 36 L C -0.716 175.991 176.870 -0.273 0.000 0.990 36 L CA -0.814 53.732 54.840 -0.490 0.000 0.821 36 L CB 1.868 43.441 42.059 -0.810 0.000 1.279 36 L HN 0.136 nan 8.230 nan 0.000 0.412 37 K N 3.833 124.127 120.400 -0.176 0.000 2.185 37 K HA 0.708 5.028 4.320 -0.000 0.000 0.269 37 K C -1.545 174.951 176.600 -0.173 0.000 0.987 37 K CA -0.430 55.767 56.287 -0.150 0.000 0.865 37 K CB 0.885 33.307 32.500 -0.130 0.000 1.090 37 K HN 0.756 nan 8.250 nan 0.000 0.450 38 c N 2.820 121.325 118.600 -0.158 0.000 2.802 38 c HA 0.381 4.951 4.570 -0.000 0.000 0.307 38 c C -0.709 173.299 174.090 -0.135 0.000 1.222 38 c CA -1.190 55.043 56.329 -0.160 0.000 1.580 38 c CB 0.573 43.019 42.510 -0.106 0.000 2.119 38 c HN 0.783 nan 8.230 nan 0.000 0.479 39 Y N 0.896 121.152 120.300 -0.074 0.000 2.397 39 Y HA 0.406 4.956 4.550 -0.000 0.000 0.335 39 Y C 1.070 176.888 175.900 -0.136 0.000 1.213 39 Y CA -0.183 57.866 58.100 -0.086 0.000 1.391 39 Y CB 0.672 39.085 38.460 -0.077 0.000 1.293 39 Y HN 0.866 nan 8.280 nan 0.000 0.557 40 c N 0.019 118.662 118.600 0.072 0.000 2.547 40 c HA 0.655 5.225 4.570 -0.000 0.000 0.313 40 c C 0.604 174.667 174.090 -0.045 0.000 1.191 40 c CA -0.119 56.188 56.329 -0.037 0.000 1.474 40 c CB 1.007 43.511 42.510 -0.009 0.000 2.081 40 c HN 0.935 nan 8.230 nan 0.000 0.476 41 S N -0.186 115.478 115.700 -0.061 0.000 2.727 41 S HA 0.194 4.664 4.470 -0.000 0.000 0.249 41 S C 0.957 175.404 174.600 -0.254 0.000 1.079 41 S CA 0.086 58.204 58.200 -0.137 0.000 0.912 41 S CB -0.179 62.935 63.200 -0.142 0.000 0.861 41 S HN 0.922 nan 8.310 nan 0.000 0.484 42 H N -0.237 118.881 119.070 0.080 0.000 3.058 42 H HA 0.371 4.927 4.556 -0.000 0.000 0.266 42 H C 0.083 175.349 175.328 -0.103 0.000 1.135 42 H CA 0.090 56.141 56.048 0.004 0.000 1.174 42 H CB 0.357 30.116 29.762 -0.005 0.000 1.581 42 H HN 0.505 nan 8.280 nan 0.000 0.553 43 H N -0.214 118.949 119.070 0.154 0.000 2.512 43 H HA 0.145 4.701 4.556 -0.000 0.000 0.276 43 H C 0.253 175.641 175.328 0.099 0.000 1.126 43 H CA -0.185 55.965 56.048 0.170 0.000 1.060 43 H CB 0.197 30.156 29.762 0.328 0.000 1.646 43 H HN 0.114 nan 8.280 nan 0.000 0.571 44 c N 4.112 122.779 118.600 0.113 0.000 2.657 44 c HA 0.094 4.664 4.570 -0.000 0.000 0.420 44 c C -1.142 172.986 174.090 0.064 0.000 1.323 44 c CA -0.972 55.398 56.329 0.067 0.000 1.894 44 c CB 0.381 42.903 42.510 0.019 0.000 2.681 44 c HN 0.405 nan 8.230 nan 0.000 0.613 45 P HA 0.130 nan 4.420 nan 0.000 0.272 45 P C 0.522 177.839 177.300 0.028 0.000 1.223 45 P CA 0.043 63.170 63.100 0.045 0.000 0.784 45 P CB 0.539 32.262 31.700 0.039 0.000 0.923 46 E N 0.546 120.760 120.200 0.023 0.000 2.171 46 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 46 E C 0.671 177.278 176.600 0.012 0.000 0.997 46 E CA 1.458 57.867 56.400 0.015 0.000 0.810 46 E CB -0.008 29.700 29.700 0.014 0.000 0.738 46 E HN 0.589 nan 8.360 nan 0.000 0.467 47 D N -0.400 120.008 120.400 0.013 0.000 2.395 47 D HA 0.124 4.764 4.640 -0.000 0.000 0.226 47 D C 0.077 176.383 176.300 0.010 0.000 1.146 47 D CA -0.144 53.863 54.000 0.010 0.000 0.830 47 D CB -0.192 40.614 40.800 0.011 0.000 0.958 47 D HN 0.000 nan 8.370 nan 0.000 0.501 48 A N 0.597 123.424 122.820 0.011 0.000 2.492 48 A HA 0.373 4.693 4.320 -0.000 0.000 0.236 48 A C 0.078 177.668 177.584 0.010 0.000 1.078 48 A CA 0.007 52.051 52.037 0.012 0.000 0.773 48 A CB 0.251 19.259 19.000 0.014 0.000 1.023 48 A HN 0.317 nan 8.150 nan 0.000 0.504 49 I N 1.741 122.319 120.570 0.013 0.000 2.447 49 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 49 I C -0.092 176.040 176.117 0.026 0.000 1.023 49 I CA -0.359 60.949 61.300 0.014 0.000 1.083 49 I CB 0.959 38.964 38.000 0.009 0.000 1.245 49 I HN 0.788 nan 8.210 nan 0.000 0.434 50 N N 5.081 123.796 118.700 0.025 0.000 2.710 50 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 50 N C -0.057 175.491 175.510 0.064 0.000 1.059 50 N CA 0.751 53.824 53.050 0.039 0.000 0.720 50 N CB -0.965 37.555 38.487 0.055 0.000 0.983 50 N HN 0.701 nan 8.380 nan 0.000 0.544 51 N N -1.899 116.824 118.700 0.039 0.000 2.727 51 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 51 N C -0.961 174.622 175.510 0.121 0.000 1.040 51 N CA 1.598 54.675 53.050 0.045 0.000 0.712 51 N CB -1.169 37.316 38.487 -0.004 0.000 0.912 51 N HN 0.409 nan 8.380 nan 0.000 0.545 52 T N -0.054 114.543 114.554 0.073 0.000 2.912 52 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 52 T C 0.157 174.862 174.700 0.007 0.000 1.052 52 T CA -0.446 61.680 62.100 0.044 0.000 0.996 52 T CB 2.120 71.000 68.868 0.020 0.000 1.070 52 T HN 0.422 nan 8.240 nan 0.000 0.465 53 c N 2.157 120.747 118.600 -0.017 0.000 2.971 53 c HA 0.957 5.527 4.570 -0.000 0.000 0.310 53 c C -0.476 173.586 174.090 -0.046 0.000 1.285 53 c CA -1.321 54.998 56.329 -0.017 0.000 1.593 53 c CB -0.070 42.441 42.510 0.001 0.000 2.076 53 c HN 1.045 nan 8.230 nan 0.000 0.472 54 I N -0.294 120.249 120.570 -0.045 0.000 2.740 54 I HA 0.909 5.079 4.170 -0.000 0.000 0.303 54 I C -0.291 175.773 176.117 -0.088 0.000 1.044 54 I CA -0.253 60.999 61.300 -0.080 0.000 1.064 54 I CB 2.113 40.075 38.000 -0.063 0.000 1.249 54 I HN 0.946 nan 8.210 nan 0.000 0.433 55 T N 1.245 115.700 114.554 -0.165 0.000 2.749 55 T HA 0.282 4.631 4.350 -0.000 0.000 0.310 55 T C -0.572 173.944 174.700 -0.307 0.000 1.496 55 T CA -0.414 61.591 62.100 -0.158 0.000 1.006 55 T CB 1.527 70.333 68.868 -0.104 0.000 1.457 55 T HN 0.931 nan 8.240 nan 0.000 0.497 56 N N 0.200 118.796 118.700 -0.174 0.000 2.205 56 N HA 0.273 5.012 4.740 -0.000 0.000 0.201 56 N C 1.008 176.482 175.510 -0.060 0.000 1.128 56 N CA 0.569 53.545 53.050 -0.123 0.000 0.867 56 N CB 0.291 38.828 38.487 0.083 0.000 0.996 56 N HN 0.618 nan 8.380 nan 0.000 0.503 57 G N -0.381 108.380 108.800 -0.065 0.000 3.226 57 G HA2 0.278 4.238 3.960 -0.000 0.000 0.190 57 G HA3 0.278 4.238 3.960 -0.000 0.000 0.190 57 G C -0.456 174.437 174.900 -0.013 0.000 1.988 57 G CA -0.290 44.872 45.100 0.103 0.000 0.859 57 G HN 0.331 nan 8.290 nan 0.000 0.631 58 H N -1.856 117.201 119.070 -0.021 0.000 2.928 58 H HA 0.344 4.900 4.556 -0.000 0.000 0.371 58 H C -0.904 174.437 175.328 0.021 0.000 1.186 58 H CA -1.025 55.022 56.048 -0.002 0.000 1.134 58 H CB 1.778 31.560 29.762 0.034 0.000 1.824 58 H HN 0.385 nan 8.280 nan 0.000 0.554 59 c N 2.423 121.095 118.600 0.121 0.000 2.605 59 c HA 0.335 4.905 4.570 -0.000 0.000 0.404 59 c C 0.232 174.424 174.090 0.170 0.000 1.284 59 c CA -0.460 55.914 56.329 0.075 0.000 2.199 59 c CB -1.330 41.181 42.510 0.002 0.000 2.647 59 c HN 0.602 nan 8.230 nan 0.000 0.604 60 F N -0.092 119.876 119.950 0.030 0.000 2.620 60 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 60 F C -0.431 175.386 175.800 0.029 0.000 1.069 60 F CA -0.728 57.282 58.000 0.017 0.000 0.953 60 F CB 1.341 40.326 39.000 -0.025 0.000 1.322 60 F HN 0.415 nan 8.300 nan 0.000 0.479 61 T N 3.784 118.486 114.554 0.248 0.000 3.032 61 T HA 0.497 4.847 4.350 -0.000 0.000 0.312 61 T C -1.286 173.591 174.700 0.294 0.000 1.078 61 T CA -0.485 61.700 62.100 0.141 0.000 1.028 61 T CB 1.401 70.313 68.868 0.073 0.000 1.091 61 T HN 0.905 nan 8.240 nan 0.000 0.457 62 M N 3.696 123.476 119.600 0.300 0.000 2.457 62 M HA 0.736 5.215 4.480 -0.000 0.000 0.300 62 M C -1.895 174.496 176.300 0.153 0.000 1.141 62 M CA -1.139 54.297 55.300 0.228 0.000 0.901 62 M CB 1.896 34.640 32.600 0.239 0.000 1.687 62 M HN 0.631 nan 8.290 nan 0.000 0.449 63 I N 3.208 123.840 120.570 0.103 0.000 2.404 63 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 63 I C -1.233 174.922 176.117 0.062 0.000 0.992 63 I CA 0.182 61.528 61.300 0.076 0.000 1.149 63 I CB 1.657 39.692 38.000 0.057 0.000 1.315 63 I HN 0.785 nan 8.210 nan 0.000 0.446 64 E N 5.784 126.017 120.200 0.055 0.000 2.263 64 E HA 0.326 4.676 4.350 -0.000 0.000 0.268 64 E C -1.403 175.215 176.600 0.029 0.000 0.884 64 E CA -0.610 55.816 56.400 0.042 0.000 0.766 64 E CB 1.214 30.942 29.700 0.048 0.000 1.196 64 E HN 0.681 nan 8.360 nan 0.000 0.416 65 E N 3.058 123.273 120.200 0.025 0.000 2.277 65 E HA 0.147 4.497 4.350 -0.000 0.000 0.274 65 E C -0.622 175.990 176.600 0.019 0.000 1.022 65 E CA -0.582 55.830 56.400 0.020 0.000 0.853 65 E CB 0.841 30.553 29.700 0.020 0.000 1.086 65 E HN 0.563 nan 8.360 nan 0.000 0.397 66 D N 1.726 122.133 120.400 0.013 0.000 2.530 66 D HA 0.103 4.743 4.640 -0.000 0.000 0.282 66 D C 0.099 176.411 176.300 0.020 0.000 1.204 66 D CA -0.222 53.785 54.000 0.013 0.000 1.093 66 D CB 0.139 40.939 40.800 0.001 0.000 1.154 66 D HN 0.339 nan 8.370 nan 0.000 0.593 67 D N -1.905 118.507 120.400 0.019 0.000 2.249 67 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 67 D C 0.113 176.424 176.300 0.017 0.000 0.962 67 D CA 0.863 54.879 54.000 0.026 0.000 0.860 67 D CB 0.264 41.083 40.800 0.030 0.000 0.955 67 D HN 0.185 nan 8.370 nan 0.000 0.505 68 Q N -0.391 119.415 119.800 0.011 0.000 2.943 68 Q HA 0.419 4.759 4.340 -0.000 0.000 0.327 68 Q C 0.564 176.567 176.000 0.006 0.000 0.937 68 Q CA -0.067 55.741 55.803 0.008 0.000 0.914 68 Q CB 1.208 29.949 28.738 0.006 0.000 1.339 68 Q HN 0.224 nan 8.270 nan 0.000 0.417 69 G N 2.273 111.078 108.800 0.007 0.000 5.064 69 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.277 69 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.277 69 G C 0.245 175.149 174.900 0.006 0.000 1.580 69 G CA 0.101 45.204 45.100 0.006 0.000 1.109 69 G HN 0.528 nan 8.290 nan 0.000 0.695 70 E N 2.153 122.355 120.200 0.003 0.000 2.966 70 E HA 0.330 4.680 4.350 -0.000 0.000 0.254 70 E C 0.351 176.953 176.600 0.003 0.000 0.923 70 E CA 1.222 57.623 56.400 0.002 0.000 0.960 70 E CB 0.130 29.828 29.700 -0.003 0.000 0.901 70 E HN 0.912 nan 8.360 nan 0.000 0.525 71 T N 2.929 117.487 114.554 0.007 0.000 2.823 71 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 71 T C -0.504 174.205 174.700 0.013 0.000 0.998 71 T CA -0.076 62.031 62.100 0.012 0.000 0.994 71 T CB 1.570 70.448 68.868 0.016 0.000 0.960 71 T HN 0.538 nan 8.240 nan 0.000 0.448 72 T N 3.467 118.030 114.554 0.016 0.000 2.896 72 T HA 0.679 5.029 4.350 -0.000 0.000 0.297 72 T C -1.617 173.115 174.700 0.053 0.000 1.108 72 T CA -0.802 61.309 62.100 0.020 0.000 1.004 72 T CB 1.607 70.458 68.868 -0.029 0.000 1.159 72 T HN 0.629 nan 8.240 nan 0.000 0.499 73 L N 3.075 124.352 121.223 0.090 0.000 2.346 73 L HA 0.853 5.193 4.340 -0.000 0.000 0.274 73 L C -0.257 176.734 176.870 0.203 0.000 1.007 73 L CA 0.025 54.938 54.840 0.121 0.000 0.818 73 L CB 2.270 44.380 42.059 0.086 0.000 1.284 73 L HN 1.042 nan 8.230 nan 0.000 0.424 74 T N 0.330 115.015 114.554 0.218 0.000 2.896 74 T HA 0.901 5.251 4.350 -0.000 0.000 0.297 74 T C -0.791 173.989 174.700 0.133 0.000 1.108 74 T CA -0.580 61.709 62.100 0.315 0.000 1.004 74 T CB 1.700 70.873 68.868 0.509 0.000 1.159 74 T HN 0.747 nan 8.240 nan 0.000 0.499 75 S N -0.623 115.002 115.700 -0.124 0.000 2.595 75 S HA 0.953 5.423 4.470 -0.000 0.000 0.270 75 S C -0.343 173.698 174.600 -0.932 0.000 1.145 75 S CA -0.167 57.546 58.200 -0.812 0.000 0.825 75 S CB 1.415 64.409 63.200 -0.342 0.000 1.107 75 S HN 2.060 nan 8.310 nan 0.000 0.461 76 G N -0.460 107.598 108.800 -1.238 0.000 2.404 76 G HA2 0.428 4.388 3.960 -0.000 0.000 0.253 76 G HA3 0.428 4.388 3.960 -0.000 0.000 0.253 76 G C -1.546 173.197 174.900 -0.262 0.000 1.253 76 G CA 0.039 44.844 45.100 -0.492 0.000 0.917 76 G HN 1.289 nan 8.290 nan 0.000 0.480 77 c N 0.448 119.102 118.600 0.089 0.000 2.382 77 c HA 0.795 5.364 4.570 -0.000 0.000 0.327 77 c C 0.220 174.467 174.090 0.262 0.000 1.250 77 c CA -0.440 55.977 56.329 0.146 0.000 1.707 77 c CB 0.189 42.733 42.510 0.057 0.000 2.272 77 c HN 0.572 nan 8.230 nan 0.000 0.506 78 L N 3.133 124.494 121.223 0.230 0.000 2.296 78 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 78 L C 1.051 177.985 176.870 0.107 0.000 1.023 78 L CA -0.028 54.897 54.840 0.142 0.000 0.812 78 L CB 0.906 43.017 42.059 0.086 0.000 1.223 78 L HN 0.934 nan 8.230 nan 0.000 0.421 79 G N 1.548 110.394 108.800 0.077 0.000 2.647 79 G HA2 0.079 4.039 3.960 -0.000 0.000 0.234 79 G HA3 0.079 4.039 3.960 -0.000 0.000 0.234 79 G C 0.695 175.647 174.900 0.087 0.000 1.252 79 G CA -0.344 44.797 45.100 0.069 0.000 0.846 79 G HN 0.670 nan 8.290 nan 0.000 0.589 80 L N 0.220 121.499 121.223 0.093 0.000 2.072 80 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 80 L C 1.685 178.598 176.870 0.071 0.000 1.079 80 L CA 1.511 56.422 54.840 0.118 0.000 0.752 80 L CB -0.425 41.702 42.059 0.114 0.000 0.906 80 L HN 0.747 nan 8.230 nan 0.000 0.436 81 E N -0.489 119.747 120.200 0.060 0.000 2.366 81 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 81 E C 0.997 177.633 176.600 0.060 0.000 1.015 81 E CA 0.576 57.008 56.400 0.054 0.000 0.906 81 E CB 0.086 29.822 29.700 0.059 0.000 0.979 81 E HN 0.449 nan 8.360 nan 0.000 0.443 82 G N 3.382 112.215 108.800 0.054 0.000 2.155 82 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.257 82 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.257 82 G C 0.957 175.856 174.900 -0.001 0.000 0.983 82 G CA 0.896 46.066 45.100 0.116 0.000 0.676 82 G HN 0.858 nan 8.290 nan 0.000 0.528 83 S N 0.252 115.904 115.700 -0.081 0.000 2.399 83 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 83 S C 1.715 176.158 174.600 -0.263 0.000 1.022 83 S CA 1.918 60.019 58.200 -0.166 0.000 0.983 83 S CB -0.270 62.811 63.200 -0.199 0.000 0.803 83 S HN 0.466 nan 8.310 nan 0.000 0.480 84 D N 1.548 121.741 120.400 -0.345 0.000 2.178 84 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 84 D C 1.237 177.336 176.300 -0.336 0.000 0.980 84 D CA 0.915 54.677 54.000 -0.396 0.000 0.842 84 D CB -0.636 39.857 40.800 -0.513 0.000 0.948 84 D HN 0.558 nan 8.370 nan 0.000 0.472 85 F N 0.783 120.692 119.950 -0.068 0.000 2.512 85 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 85 F C 2.266 178.018 175.800 -0.080 0.000 1.110 85 F CA 0.480 58.444 58.000 -0.060 0.000 1.446 85 F CB -0.359 38.613 39.000 -0.047 0.000 1.092 85 F HN -0.058 nan 8.300 nan 0.000 0.554 86 Q N -1.229 118.596 119.800 0.041 0.000 2.339 86 Q HA 0.027 4.367 4.340 -0.000 0.000 0.205 86 Q C 1.271 177.216 176.000 -0.092 0.000 0.925 86 Q CA 0.848 56.623 55.803 -0.047 0.000 0.898 86 Q CB -0.121 28.558 28.738 -0.099 0.000 1.013 86 Q HN 0.347 nan 8.270 nan 0.000 0.504 87 c N 1.487 120.017 118.600 -0.116 0.000 2.396 87 c HA 0.354 4.924 4.570 -0.000 0.000 0.334 87 c C 0.591 174.641 174.090 -0.068 0.000 1.313 87 c CA -0.585 55.680 56.329 -0.106 0.000 1.719 87 c CB -1.468 40.935 42.510 -0.177 0.000 1.893 87 c HN 0.156 nan 8.230 nan 0.000 0.589 88 R N 1.027 121.503 120.500 -0.040 0.000 2.732 88 R HA 0.396 4.736 4.340 -0.000 0.000 0.278 88 R C -0.792 175.507 176.300 -0.001 0.000 0.976 88 R CA -0.182 55.909 56.100 -0.015 0.000 0.963 88 R CB 0.528 30.830 30.300 0.003 0.000 1.150 88 R HN 0.225 nan 8.270 nan 0.000 0.478 89 D N 1.643 122.046 120.400 0.004 0.000 2.412 89 D HA 0.164 4.804 4.640 -0.000 0.000 0.224 89 D C -0.310 175.995 176.300 0.010 0.000 1.093 89 D CA -0.014 53.990 54.000 0.006 0.000 0.850 89 D CB 1.319 42.124 40.800 0.008 0.000 1.046 89 D HN 0.483 nan 8.370 nan 0.000 0.507 90 T N 2.694 117.253 114.554 0.009 0.000 2.724 90 T HA 0.087 4.437 4.350 -0.000 0.000 0.324 90 T C -0.932 173.772 174.700 0.007 0.000 1.071 90 T CA -0.724 61.381 62.100 0.009 0.000 1.061 90 T CB 0.621 69.492 68.868 0.006 0.000 0.990 90 T HN 0.379 nan 8.240 nan 0.000 0.543 91 P HA 0.383 nan 4.420 nan 0.000 0.219 91 P C -0.034 177.266 177.300 0.000 0.000 1.129 91 P CA 0.369 63.471 63.100 0.003 0.000 0.910 91 P CB 0.667 32.368 31.700 0.001 0.000 0.853 92 I N 0.557 121.127 120.570 -0.001 0.000 2.700 92 I HA 0.270 4.439 4.170 -0.000 0.000 0.272 92 I C -2.587 173.528 176.117 -0.004 0.000 1.293 92 I CA -1.538 59.758 61.300 -0.007 0.000 0.989 92 I CB 1.499 39.488 38.000 -0.019 0.000 1.301 92 I HN -0.132 nan 8.210 nan 0.000 0.525 93 P HA 0.247 nan 4.420 nan 0.000 0.312 93 P C 0.954 178.280 177.300 0.042 0.000 1.307 93 P CA -0.157 62.968 63.100 0.042 0.000 0.738 93 P CB 0.630 32.360 31.700 0.050 0.000 1.422 94 H N -1.155 117.912 119.070 -0.005 0.000 2.307 94 H HA -0.010 4.546 4.556 -0.000 0.000 0.303 94 H C 0.236 175.562 175.328 -0.003 0.000 1.073 94 H CA 1.257 57.302 56.048 -0.004 0.000 1.338 94 H CB 0.355 30.114 29.762 -0.005 0.000 1.389 94 H HN 0.422 nan 8.280 nan 0.000 0.503 95 Q N 0.337 120.209 119.800 0.120 0.000 2.377 95 Q HA 0.402 4.742 4.340 -0.000 0.000 0.271 95 Q C -0.704 175.322 176.000 0.043 0.000 1.077 95 Q CA -0.822 55.017 55.803 0.059 0.000 0.820 95 Q CB 2.310 31.081 28.738 0.055 0.000 1.347 95 Q HN -0.038 nan 8.270 nan 0.000 0.444 96 R N 1.104 121.620 120.500 0.027 0.000 2.615 96 R HA 0.599 4.939 4.340 -0.000 0.000 0.270 96 R C -0.837 175.478 176.300 0.025 0.000 1.081 96 R CA -0.247 55.867 56.100 0.023 0.000 1.154 96 R CB 0.584 30.893 30.300 0.015 0.000 1.063 96 R HN 0.874 nan 8.270 nan 0.000 0.519 97 R N -0.798 119.716 120.500 0.024 0.000 2.692 97 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 97 R C -1.473 174.842 176.300 0.024 0.000 1.030 97 R CA -0.922 55.195 56.100 0.027 0.000 0.882 97 R CB 1.373 31.690 30.300 0.027 0.000 1.250 97 R HN 0.512 nan 8.270 nan 0.000 0.465 98 S N 0.983 116.702 115.700 0.032 0.000 2.595 98 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 98 S C -1.402 173.225 174.600 0.046 0.000 1.117 98 S CA -0.842 57.377 58.200 0.032 0.000 0.873 98 S CB 1.465 64.684 63.200 0.033 0.000 1.108 98 S HN 0.607 nan 8.310 nan 0.000 0.477 99 I N 1.966 122.559 120.570 0.039 0.000 2.619 99 I HA 0.586 4.755 4.170 -0.000 0.000 0.292 99 I C -1.538 174.617 176.117 0.064 0.000 1.100 99 I CA -0.378 60.956 61.300 0.057 0.000 1.043 99 I CB 1.751 39.744 38.000 -0.012 0.000 1.239 99 I HN 0.742 nan 8.210 nan 0.000 0.420 100 E N 6.094 126.358 120.200 0.108 0.000 2.340 100 E HA 0.488 4.838 4.350 -0.000 0.000 0.273 100 E C -1.656 175.024 176.600 0.134 0.000 0.891 100 E CA -0.771 55.687 56.400 0.096 0.000 0.757 100 E CB 2.500 32.252 29.700 0.087 0.000 1.231 100 E HN 0.474 nan 8.360 nan 0.000 0.439 101 c N 1.298 119.964 118.600 0.111 0.000 2.614 101 c HA 0.806 5.376 4.570 -0.000 0.000 0.320 101 c C 0.011 174.189 174.090 0.147 0.000 1.200 101 c CA -0.497 55.920 56.329 0.146 0.000 1.700 101 c CB 0.252 42.822 42.510 0.101 0.000 2.275 101 c HN 0.974 nan 8.230 nan 0.000 0.492 102 c N 0.946 119.641 118.600 0.158 0.000 3.318 102 c HA 0.720 5.290 4.570 -0.000 0.000 0.322 102 c C -0.586 173.546 174.090 0.071 0.000 1.398 102 c CA -0.766 55.632 56.329 0.116 0.000 1.339 102 c CB 1.627 44.179 42.510 0.071 0.000 1.668 102 c HN 0.882 nan 8.230 nan 0.000 0.462 103 R N 1.198 121.707 120.500 0.015 0.000 2.834 103 R HA 0.418 4.758 4.340 -0.000 0.000 0.362 103 R C -0.535 175.763 176.300 -0.002 0.000 1.147 103 R CA 0.261 56.335 56.100 -0.044 0.000 1.125 103 R CB 0.929 31.179 30.300 -0.084 0.000 1.361 103 R HN 1.049 nan 8.270 nan 0.000 0.598 104 T N -2.308 112.235 114.554 -0.018 0.000 2.933 104 T HA 0.324 4.673 4.350 -0.000 0.000 0.305 104 T C -0.115 174.555 174.700 -0.050 0.000 1.092 104 T CA -0.978 61.110 62.100 -0.019 0.000 1.008 104 T CB 1.807 70.653 68.868 -0.036 0.000 1.102 104 T HN -0.051 nan 8.240 nan 0.000 0.469 105 N N 2.450 121.120 118.700 -0.051 0.000 2.223 105 N HA 0.006 4.746 4.740 -0.000 0.000 0.271 105 N C 1.098 176.538 175.510 -0.115 0.000 1.315 105 N CA 0.388 53.386 53.050 -0.087 0.000 0.835 105 N CB -0.440 38.009 38.487 -0.064 0.000 1.066 105 N HN 0.849 nan 8.380 nan 0.000 0.486 106 L N -0.154 120.957 121.223 -0.187 0.000 4.496 106 L HA -0.354 3.986 4.340 -0.000 0.000 0.419 106 L C 1.777 178.610 176.870 -0.062 0.000 1.139 106 L CA 0.480 55.141 54.840 -0.299 0.000 0.975 106 L CB -2.506 39.314 42.059 -0.397 0.000 2.099 106 L HN 0.752 nan 8.230 nan 0.000 0.818 107 c N -0.889 117.702 118.600 -0.015 0.000 2.419 107 c HA -0.038 4.532 4.570 -0.000 0.000 0.283 107 c C 2.287 176.479 174.090 0.170 0.000 1.373 107 c CA 0.850 57.219 56.329 0.066 0.000 1.781 107 c CB -1.060 41.453 42.510 0.004 0.000 1.886 107 c HN 0.825 nan 8.230 nan 0.000 0.520 108 N N 1.237 120.006 118.700 0.116 0.000 2.515 108 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 108 N C 1.610 177.223 175.510 0.171 0.000 1.109 108 N CA 0.970 54.096 53.050 0.127 0.000 0.903 108 N CB -0.972 37.540 38.487 0.041 0.000 0.969 108 N HN 0.823 nan 8.380 nan 0.000 0.450 109 Q N -0.461 119.495 119.800 0.260 0.000 2.472 109 Q HA -0.013 4.327 4.340 -0.000 0.000 0.208 109 Q C 0.356 176.326 176.000 -0.049 0.000 0.958 109 Q CA 0.556 56.419 55.803 0.099 0.000 0.932 109 Q CB -0.023 28.759 28.738 0.072 0.000 1.007 109 Q HN 0.499 nan 8.270 nan 0.000 0.508 110 Y N -0.400 119.943 120.300 0.072 0.000 2.482 110 Y HA 0.189 4.739 4.550 -0.000 0.000 0.270 110 Y C 0.286 176.210 175.900 0.040 0.000 1.152 110 Y CA -0.177 57.951 58.100 0.048 0.000 1.292 110 Y CB 0.642 39.125 38.460 0.039 0.000 1.070 110 Y HN -0.003 nan 8.280 nan 0.000 0.528 111 L N 2.161 123.483 121.223 0.165 0.000 2.326 111 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 111 L C -0.386 176.529 176.870 0.076 0.000 1.092 111 L CA -0.236 54.671 54.840 0.112 0.000 0.810 111 L CB 1.009 43.131 42.059 0.105 0.000 1.153 111 L HN 0.188 nan 8.230 nan 0.000 0.439 112 Q N 2.537 122.376 119.800 0.065 0.000 2.878 112 Q HA 0.453 4.793 4.340 -0.000 0.000 0.232 112 Q C -2.763 173.266 176.000 0.049 0.000 0.893 112 Q CA -1.802 54.030 55.803 0.048 0.000 0.742 112 Q CB 0.963 29.721 28.738 0.032 0.000 1.354 112 Q HN 0.297 nan 8.270 nan 0.000 0.466 113 P HA 0.253 nan 4.420 nan 0.000 0.277 113 P C -0.539 176.787 177.300 0.043 0.000 1.240 113 P CA -0.007 63.124 63.100 0.052 0.000 0.798 113 P CB 1.235 32.974 31.700 0.065 0.000 0.979 114 T N -1.141 113.435 114.554 0.036 0.000 2.906 114 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 114 T C -0.392 174.324 174.700 0.027 0.000 1.075 114 T CA -0.961 61.157 62.100 0.030 0.000 1.005 114 T CB 0.501 69.384 68.868 0.025 0.000 1.136 114 T HN 0.022 nan 8.240 nan 0.000 0.498 115 L N 3.032 124.269 121.223 0.024 0.000 2.380 115 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 115 L C -1.187 175.693 176.870 0.017 0.000 1.138 115 L CA -1.179 53.673 54.840 0.020 0.000 0.832 115 L CB -0.786 41.285 42.059 0.019 0.000 1.124 115 L HN 0.623 nan 8.230 nan 0.000 0.454 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.107 63.100 0.012 0.000 0.800 116 P CB 0.000 31.706 31.700 0.011 0.000 0.726