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 2z0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPNTVSSFQ VDCFLWHVRK RLADQELGDA PFLDRLRRDQ KSLRGRGNTL DATA SEQUENCE GLDIETATRA GKQIVERILE EE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.298 176.300 -0.003 0.000 0.000 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.012 0.000 0.000 2 D N 7.224 127.624 120.400 -0.002 0.000 2.412 2 D HA 0.226 4.865 4.640 -0.001 0.000 0.257 2 D C -1.529 174.777 176.300 0.010 0.000 1.217 2 D CA -1.252 52.751 54.000 0.005 0.000 0.897 2 D CB 1.332 42.136 40.800 0.006 0.000 1.132 2 D HN 0.482 nan 8.370 nan 0.000 0.493 3 P HA -0.156 nan 4.420 nan 0.000 0.219 3 P C 0.713 178.029 177.300 0.027 0.000 1.146 3 P CA 0.771 63.881 63.100 0.018 0.000 0.808 3 P CB 0.401 32.110 31.700 0.014 0.000 0.779 4 N N -0.729 117.987 118.700 0.026 0.000 2.309 4 N HA -0.078 4.662 4.740 -0.001 0.000 0.182 4 N C 1.687 177.225 175.510 0.046 0.000 1.018 4 N CA 1.281 54.352 53.050 0.034 0.000 0.876 4 N CB -1.221 37.282 38.487 0.028 0.000 0.972 4 N HN 0.160 nan 8.380 nan 0.000 0.434 5 T N 0.280 114.857 114.554 0.039 0.000 2.788 5 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 5 T C 2.085 176.834 174.700 0.083 0.000 1.044 5 T CA 0.798 62.926 62.100 0.047 0.000 1.139 5 T CB -0.201 68.676 68.868 0.015 0.000 0.867 5 T HN -0.019 nan 8.240 nan 0.000 0.454 6 V N 2.337 122.294 119.914 0.072 0.000 2.270 6 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 6 V C 2.820 179.001 176.094 0.144 0.000 1.043 6 V CA 2.035 64.403 62.300 0.112 0.000 1.014 6 V CB -1.085 30.781 31.823 0.070 0.000 0.645 6 V HN 0.622 nan 8.190 nan 0.000 0.447 7 S N 0.061 115.815 115.700 0.091 0.000 2.370 7 S HA -0.223 4.246 4.470 -0.001 0.000 0.226 7 S C 2.063 176.714 174.600 0.085 0.000 1.033 7 S CA 1.747 59.991 58.200 0.073 0.000 1.011 7 S CB -0.721 62.508 63.200 0.048 0.000 0.852 7 S HN 0.497 nan 8.310 nan 0.000 0.457 8 S N 1.417 117.176 115.700 0.099 0.000 2.370 8 S HA -0.009 4.460 4.470 -0.001 0.000 0.226 8 S C 1.408 176.094 174.600 0.144 0.000 1.033 8 S CA 1.344 59.607 58.200 0.106 0.000 1.011 8 S CB -0.619 62.640 63.200 0.098 0.000 0.852 8 S HN 0.575 nan 8.310 nan 0.000 0.457 9 F N 2.321 122.287 119.950 0.027 0.000 2.102 9 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 9 F C 2.354 178.180 175.800 0.043 0.000 1.105 9 F CA 1.515 59.530 58.000 0.026 0.000 1.239 9 F CB -0.692 38.314 39.000 0.010 0.000 0.991 9 F HN 0.173 nan 8.300 nan 0.000 0.474 10 Q N -0.306 119.484 119.800 -0.017 0.000 2.061 10 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 10 Q C 2.327 178.293 176.000 -0.057 0.000 0.984 10 Q CA 2.122 57.867 55.803 -0.096 0.000 0.846 10 Q CB -0.596 28.151 28.738 0.014 0.000 0.902 10 Q HN 0.340 nan 8.270 nan 0.000 0.421 11 V N 1.574 121.496 119.914 0.013 0.000 2.287 11 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 11 V C 1.608 177.747 176.094 0.074 0.000 1.053 11 V CA 2.085 64.428 62.300 0.071 0.000 1.027 11 V CB -0.533 31.333 31.823 0.071 0.000 0.646 11 V HN 0.357 nan 8.190 nan 0.000 0.447 12 D N -0.724 119.682 120.400 0.010 0.000 2.144 12 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 12 D C 2.164 178.457 176.300 -0.013 0.000 0.984 12 D CA 1.605 55.611 54.000 0.010 0.000 0.834 12 D CB -0.437 40.371 40.800 0.013 0.000 0.955 12 D HN 0.466 nan 8.370 nan 0.000 0.465 13 C N 0.175 119.369 119.300 -0.176 0.000 2.429 13 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 13 C C 2.488 177.544 174.990 0.110 0.000 1.262 13 C CA 0.037 58.962 59.018 -0.155 0.000 1.733 13 C CB -1.158 26.341 27.740 -0.401 0.000 2.010 13 C HN 0.274 nan 8.230 nan 0.000 0.483 14 F N 1.282 121.232 119.950 -0.000 0.000 2.146 14 F HA -0.009 4.517 4.527 -0.001 0.000 0.298 14 F C 2.075 177.964 175.800 0.150 0.000 1.096 14 F CA 1.379 59.429 58.000 0.083 0.000 1.275 14 F CB -0.491 38.529 39.000 0.035 0.000 1.008 14 F HN 0.102 nan 8.300 nan 0.000 0.480 15 L N -1.467 119.772 121.223 0.027 0.000 2.131 15 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 15 L C 2.281 179.108 176.870 -0.071 0.000 1.092 15 L CA 1.503 56.304 54.840 -0.065 0.000 0.759 15 L CB -0.975 41.106 42.059 0.038 0.000 0.903 15 L HN 0.382 nan 8.230 nan 0.000 0.435 16 W N 0.663 121.885 121.300 -0.130 0.000 2.358 16 W HA -0.275 4.384 4.660 -0.001 0.000 0.303 16 W C 2.814 179.259 176.519 -0.123 0.000 1.208 16 W CA 2.127 59.401 57.345 -0.119 0.000 1.274 16 W CB -0.203 29.204 29.460 -0.089 0.000 1.138 16 W HN 0.244 nan 8.180 nan 0.000 0.515 17 H N -0.610 118.486 119.070 0.043 0.000 2.353 17 H HA -0.191 4.365 4.556 -0.001 0.000 0.300 17 H C 1.990 177.113 175.328 -0.341 0.000 1.090 17 H CA 3.046 59.025 56.048 -0.116 0.000 1.327 17 H CB -0.563 29.140 29.762 -0.097 0.000 1.383 17 H HN 0.010 nan 8.280 nan 0.000 0.508 18 V N 0.894 120.472 119.914 -0.561 0.000 2.287 18 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 18 V C 2.526 178.403 176.094 -0.362 0.000 1.053 18 V CA 2.399 64.400 62.300 -0.499 0.000 1.027 18 V CB -0.493 31.100 31.823 -0.382 0.000 0.646 18 V HN 0.424 nan 8.190 nan 0.000 0.447 19 R N 0.074 120.374 120.500 -0.333 0.000 2.092 19 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 19 R C 2.373 178.492 176.300 -0.301 0.000 1.119 19 R CA 1.333 57.315 56.100 -0.197 0.000 0.970 19 R CB -0.388 29.685 30.300 -0.378 0.000 0.864 19 R HN 0.307 nan 8.270 nan 0.000 0.440 20 K N 1.076 121.081 120.400 -0.658 0.000 2.063 20 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 20 K C 1.939 178.328 176.600 -0.351 0.000 1.048 20 K CA 1.487 57.404 56.287 -0.616 0.000 0.928 20 K CB -0.042 31.971 32.500 -0.812 0.000 0.713 20 K HN -0.021 nan 8.250 nan 0.000 0.442 21 R N 0.045 120.302 120.500 -0.405 0.000 2.105 21 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 21 R C 2.258 178.443 176.300 -0.192 0.000 1.135 21 R CA 1.337 57.257 56.100 -0.300 0.000 0.967 21 R CB -0.816 29.260 30.300 -0.373 0.000 0.861 21 R HN 0.247 nan 8.270 nan 0.000 0.442 22 L N 0.746 121.865 121.223 -0.173 0.000 2.046 22 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 22 L C 2.313 179.101 176.870 -0.136 0.000 1.077 22 L CA 1.930 56.674 54.840 -0.161 0.000 0.747 22 L CB -0.610 41.324 42.059 -0.208 0.000 0.896 22 L HN 0.125 nan 8.230 nan 0.000 0.432 23 A N -0.931 121.851 122.820 -0.064 0.000 1.902 23 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 23 A C 1.975 179.521 177.584 -0.063 0.000 1.181 23 A CA 1.787 53.802 52.037 -0.036 0.000 0.623 23 A CB -0.806 18.186 19.000 -0.013 0.000 0.818 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 D N -0.157 120.192 120.400 -0.084 0.000 2.149 24 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 24 D C 1.586 177.850 176.300 -0.060 0.000 0.990 24 D CA 1.062 55.023 54.000 -0.064 0.000 0.839 24 D CB -0.221 40.538 40.800 -0.068 0.000 0.948 24 D HN 0.360 nan 8.370 nan 0.000 0.460 25 Q N 0.254 120.007 119.800 -0.079 0.000 2.415 25 Q HA 0.024 4.363 4.340 -0.001 0.000 0.206 25 Q C -0.161 175.793 176.000 -0.077 0.000 0.946 25 Q CA 0.034 55.792 55.803 -0.074 0.000 0.951 25 Q CB 0.056 28.742 28.738 -0.087 0.000 1.026 25 Q HN 0.444 nan 8.270 nan 0.000 0.510 26 E N -0.094 120.062 120.200 -0.074 0.000 2.389 26 E HA -0.216 4.133 4.350 -0.001 0.000 0.243 26 E C 0.008 176.549 176.600 -0.098 0.000 1.154 26 E CA 0.148 56.507 56.400 -0.070 0.000 0.723 26 E CB -1.483 28.187 29.700 -0.050 0.000 1.261 26 E HN 0.323 nan 8.360 nan 0.000 0.390 27 L N -0.941 120.194 121.223 -0.146 0.000 2.766 27 L HA 0.242 4.581 4.340 -0.001 0.000 0.242 27 L C 1.237 177.912 176.870 -0.324 0.000 1.136 27 L CA 0.093 54.812 54.840 -0.202 0.000 0.933 27 L CB 0.762 42.698 42.059 -0.205 0.000 1.241 27 L HN 0.165 nan 8.230 nan 0.000 0.522 28 G N 0.390 109.003 108.800 -0.311 0.000 2.338 28 G HA2 0.339 4.298 3.960 -0.001 0.000 0.298 28 G HA3 0.339 4.298 3.960 -0.001 0.000 0.298 28 G C -0.614 174.211 174.900 -0.124 0.000 1.140 28 G CA -0.327 44.534 45.100 -0.399 0.000 0.860 28 G HN 0.139 nan 8.290 nan 0.000 0.470 29 D N 1.326 121.674 120.400 -0.087 0.000 2.433 29 D HA 0.390 5.029 4.640 -0.001 0.000 0.255 29 D C 1.509 177.855 176.300 0.077 0.000 1.226 29 D CA 0.023 54.023 54.000 -0.000 0.000 1.015 29 D CB 0.870 41.662 40.800 -0.012 0.000 1.091 29 D HN 0.335 nan 8.370 nan 0.000 0.527 30 A N -0.042 122.808 122.820 0.051 0.000 1.883 30 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 30 A C -0.356 177.269 177.584 0.067 0.000 1.186 30 A CA 1.637 53.706 52.037 0.052 0.000 0.624 30 A CB -1.823 17.195 19.000 0.030 0.000 0.822 30 A HN 0.589 nan 8.150 nan 0.000 0.444 31 P HA -0.139 nan 4.420 nan 0.000 0.216 31 P C 1.440 178.790 177.300 0.083 0.000 1.150 31 P CA 0.933 64.070 63.100 0.063 0.000 0.837 31 P CB -0.158 31.576 31.700 0.057 0.000 0.786 32 F N 0.271 120.203 119.950 -0.030 0.000 2.126 32 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 32 F C 1.904 177.672 175.800 -0.054 0.000 1.096 32 F CA 1.508 59.480 58.000 -0.047 0.000 1.255 32 F CB -0.735 38.227 39.000 -0.062 0.000 0.997 32 F HN -0.248 nan 8.300 nan 0.000 0.479 33 L N -0.316 120.997 121.223 0.150 0.000 2.141 33 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 33 L C 2.004 178.864 176.870 -0.017 0.000 1.094 33 L CA 1.585 56.454 54.840 0.048 0.000 0.763 33 L CB -0.749 41.359 42.059 0.083 0.000 0.908 33 L HN 0.122 nan 8.230 nan 0.000 0.437 34 D N -0.009 120.389 120.400 -0.004 0.000 2.117 34 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 34 D C 2.365 178.649 176.300 -0.028 0.000 0.982 34 D CA 0.991 54.988 54.000 -0.004 0.000 0.828 34 D CB 0.189 40.993 40.800 0.007 0.000 0.967 34 D HN 0.069 nan 8.370 nan 0.000 0.464 35 R N -0.348 120.104 120.500 -0.080 0.000 2.091 35 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 35 R C 2.219 178.460 176.300 -0.099 0.000 1.136 35 R CA 0.727 56.764 56.100 -0.105 0.000 0.959 35 R CB -0.493 29.698 30.300 -0.182 0.000 0.856 35 R HN 0.227 nan 8.270 nan 0.000 0.437 36 L N 1.289 122.388 121.223 -0.206 0.000 1.989 36 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 36 L C 2.504 179.501 176.870 0.213 0.000 1.071 36 L CA 1.800 56.563 54.840 -0.128 0.000 0.749 36 L CB -0.461 41.393 42.059 -0.343 0.000 0.890 36 L HN 0.044 nan 8.230 nan 0.000 0.431 37 R N -0.873 119.697 120.500 0.118 0.000 2.073 37 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 37 R C 2.458 178.828 176.300 0.117 0.000 1.134 37 R CA 1.693 57.880 56.100 0.145 0.000 0.952 37 R CB -0.163 30.185 30.300 0.080 0.000 0.850 37 R HN 0.361 nan 8.270 nan 0.000 0.433 38 R N 0.114 120.657 120.500 0.073 0.000 2.081 38 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 38 R C 1.801 178.134 176.300 0.055 0.000 1.131 38 R CA 1.629 57.758 56.100 0.047 0.000 0.960 38 R CB -0.271 30.045 30.300 0.027 0.000 0.856 38 R HN 0.292 nan 8.270 nan 0.000 0.436 39 D N 0.346 120.805 120.400 0.099 0.000 2.178 39 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 39 D C 1.823 178.127 176.300 0.006 0.000 0.974 39 D CA 0.936 55.000 54.000 0.107 0.000 0.841 39 D CB -0.131 40.791 40.800 0.204 0.000 0.953 39 D HN 0.284 nan 8.370 nan 0.000 0.478 40 Q N 0.342 120.143 119.800 0.001 0.000 2.084 40 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 40 Q C 1.483 177.363 176.000 -0.200 0.000 0.978 40 Q CA 1.141 56.735 55.803 -0.348 0.000 0.844 40 Q CB 0.254 28.853 28.738 -0.232 0.000 0.898 40 Q HN -0.032 nan 8.270 nan 0.000 0.426 41 K N 0.106 120.463 120.400 -0.072 0.000 2.057 41 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 41 K C 2.115 178.694 176.600 -0.035 0.000 1.050 41 K CA 1.305 57.564 56.287 -0.046 0.000 0.935 41 K CB -1.026 31.466 32.500 -0.014 0.000 0.715 41 K HN 0.094 nan 8.250 nan 0.000 0.439 42 S N 0.792 116.481 115.700 -0.019 0.000 2.359 42 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 42 S C 1.965 176.579 174.600 0.023 0.000 1.035 42 S CA 0.908 59.111 58.200 0.004 0.000 1.018 42 S CB -0.213 63.000 63.200 0.022 0.000 0.876 42 S HN 0.233 nan 8.310 nan 0.000 0.448 43 L N 0.886 122.112 121.223 0.005 0.000 2.093 43 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 43 L C 2.879 179.827 176.870 0.130 0.000 1.085 43 L CA 1.348 56.252 54.840 0.107 0.000 0.755 43 L CB -0.456 41.556 42.059 -0.078 0.000 0.904 43 L HN 0.315 nan 8.230 nan 0.000 0.435 44 R N 0.181 120.676 120.500 -0.008 0.000 2.083 44 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 44 R C 2.245 178.534 176.300 -0.019 0.000 1.137 44 R CA 1.605 57.696 56.100 -0.016 0.000 0.951 44 R CB -0.521 29.747 30.300 -0.055 0.000 0.851 44 R HN 0.412 nan 8.270 nan 0.000 0.434 45 G N 0.351 109.137 108.800 -0.023 0.000 2.418 45 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 45 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 45 G C 1.451 176.305 174.900 -0.077 0.000 1.158 45 G CA 0.636 45.712 45.100 -0.040 0.000 0.771 45 G HN 0.319 nan 8.290 nan 0.000 0.545 46 R N 0.003 120.458 120.500 -0.074 0.000 2.075 46 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 46 R C 2.928 178.932 176.300 -0.494 0.000 1.126 46 R CA 1.031 57.006 56.100 -0.207 0.000 0.963 46 R CB -0.580 29.668 30.300 -0.087 0.000 0.858 46 R HN 0.358 nan 8.270 nan 0.000 0.435 47 G N 1.224 109.748 108.800 -0.460 0.000 2.418 47 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 47 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 47 G C 1.158 175.909 174.900 -0.248 0.000 1.158 47 G CA 0.739 45.564 45.100 -0.458 0.000 0.771 47 G HN 0.229 nan 8.290 nan 0.000 0.545 48 N N 0.554 119.165 118.700 -0.148 0.000 2.069 48 N HA -0.103 4.637 4.740 -0.001 0.000 0.191 48 N C 2.381 177.820 175.510 -0.120 0.000 1.031 48 N CA 1.773 54.761 53.050 -0.103 0.000 0.852 48 N CB -0.882 37.563 38.487 -0.071 0.000 1.018 48 N HN 0.240 nan 8.380 nan 0.000 0.423 49 T N 1.674 116.141 114.554 -0.145 0.000 2.746 49 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 49 T C 1.990 176.601 174.700 -0.149 0.000 1.039 49 T CA 0.744 62.766 62.100 -0.130 0.000 1.142 49 T CB -0.175 68.617 68.868 -0.126 0.000 0.866 49 T HN 0.161 nan 8.240 nan 0.000 0.444 50 L N 0.291 121.375 121.223 -0.231 0.000 2.492 50 L HA 0.241 4.580 4.340 -0.001 0.000 0.223 50 L C 1.807 178.586 176.870 -0.152 0.000 1.132 50 L CA 0.333 55.040 54.840 -0.222 0.000 0.850 50 L CB -0.551 41.286 42.059 -0.371 0.000 0.966 50 L HN 0.481 nan 8.230 nan 0.000 0.454 51 G N 1.180 109.900 108.800 -0.134 0.000 2.246 51 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.273 51 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.273 51 G C -0.127 174.738 174.900 -0.057 0.000 1.055 51 G CA -0.046 45.007 45.100 -0.079 0.000 0.851 51 G HN 0.244 nan 8.290 nan 0.000 0.500 52 L N 0.085 121.262 121.223 -0.077 0.000 2.356 52 L HA 0.430 4.769 4.340 -0.001 0.000 0.277 52 L C 0.138 177.061 176.870 0.089 0.000 0.996 52 L CA -1.096 53.754 54.840 0.017 0.000 0.822 52 L CB 1.773 43.865 42.059 0.055 0.000 1.256 52 L HN 0.224 nan 8.230 nan 0.000 0.413 53 D N 1.998 122.453 120.400 0.090 0.000 2.425 53 D HA 0.083 4.722 4.640 -0.001 0.000 0.247 53 D C 1.055 177.436 176.300 0.136 0.000 1.147 53 D CA 0.162 54.212 54.000 0.084 0.000 0.879 53 D CB 1.060 41.888 40.800 0.048 0.000 1.179 53 D HN 0.387 nan 8.370 nan 0.000 0.456 54 I N 2.803 123.438 120.570 0.109 0.000 2.179 54 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 54 I C 2.009 178.124 176.117 -0.003 0.000 1.088 54 I CA 0.818 62.156 61.300 0.063 0.000 1.357 54 I CB -0.084 37.909 38.000 -0.010 0.000 1.051 54 I HN 0.545 nan 8.210 nan 0.000 0.409 55 E N 0.315 120.518 120.200 0.006 0.000 2.077 55 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 55 E C 2.220 178.823 176.600 0.006 0.000 0.989 55 E CA 1.674 58.076 56.400 0.003 0.000 0.800 55 E CB -0.599 29.106 29.700 0.008 0.000 0.746 55 E HN 0.453 nan 8.360 nan 0.000 0.452 56 T N 1.367 115.933 114.554 0.020 0.000 2.746 56 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 56 T C 1.971 176.684 174.700 0.022 0.000 1.039 56 T CA 1.513 63.626 62.100 0.022 0.000 1.142 56 T CB -0.221 68.667 68.868 0.034 0.000 0.866 56 T HN 0.279 nan 8.240 nan 0.000 0.444 57 A N 1.333 124.176 122.820 0.039 0.000 1.933 57 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 57 A C 2.537 180.088 177.584 -0.055 0.000 1.175 57 A CA 1.920 53.962 52.037 0.009 0.000 0.628 57 A CB -1.186 17.824 19.000 0.015 0.000 0.814 57 A HN 0.471 nan 8.150 nan 0.000 0.444 58 T N -0.343 114.185 114.554 -0.043 0.000 2.708 58 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 58 T C 2.122 176.847 174.700 0.042 0.000 1.037 58 T CA 1.752 63.871 62.100 0.031 0.000 1.146 58 T CB -0.221 68.676 68.868 0.048 0.000 0.865 58 T HN 0.409 nan 8.240 nan 0.000 0.435 59 R N 1.446 121.940 120.500 -0.010 0.000 2.081 59 R HA 0.116 4.455 4.340 -0.001 0.000 0.235 59 R C 2.629 178.877 176.300 -0.087 0.000 1.131 59 R CA 1.421 57.490 56.100 -0.051 0.000 0.960 59 R CB -1.090 29.189 30.300 -0.036 0.000 0.856 59 R HN 0.430 nan 8.270 nan 0.000 0.436 60 A N -0.126 122.662 122.820 -0.053 0.000 1.902 60 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 60 A C 2.390 179.922 177.584 -0.086 0.000 1.181 60 A CA 1.821 53.825 52.037 -0.055 0.000 0.623 60 A CB -1.313 17.679 19.000 -0.013 0.000 0.818 60 A HN 0.441 nan 8.150 nan 0.000 0.443 61 G N -0.431 108.327 108.800 -0.070 0.000 2.422 61 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 61 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 61 G C 1.614 176.333 174.900 -0.303 0.000 1.146 61 G CA 1.226 46.290 45.100 -0.059 0.000 0.769 61 G HN 0.605 nan 8.290 nan 0.000 0.547 62 K N 0.092 120.146 120.400 -0.576 0.000 2.063 62 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 62 K C 2.575 178.803 176.600 -0.619 0.000 1.048 62 K CA 1.570 57.125 56.287 -1.220 0.000 0.928 62 K CB -0.184 31.827 32.500 -0.815 0.000 0.713 62 K HN 0.393 nan 8.250 nan 0.000 0.442 63 Q N 0.164 119.768 119.800 -0.326 0.000 2.119 63 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 63 Q C 2.177 178.086 176.000 -0.151 0.000 0.972 63 Q CA 1.455 57.142 55.803 -0.194 0.000 0.847 63 Q CB -0.040 28.625 28.738 -0.121 0.000 0.903 63 Q HN 0.389 nan 8.270 nan 0.000 0.433 64 I N -0.194 120.293 120.570 -0.138 0.000 2.202 64 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 64 I C 2.167 178.242 176.117 -0.070 0.000 1.091 64 I CA 0.890 62.144 61.300 -0.076 0.000 1.368 64 I CB -0.242 37.734 38.000 -0.040 0.000 1.058 64 I HN 0.017 nan 8.210 nan 0.000 0.410 65 V N 0.504 120.353 119.914 -0.108 0.000 2.453 65 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 65 V C 2.452 178.524 176.094 -0.037 0.000 1.048 65 V CA 1.677 63.963 62.300 -0.023 0.000 1.049 65 V CB -0.610 31.285 31.823 0.120 0.000 0.672 65 V HN 0.445 nan 8.190 nan 0.000 0.457 66 E N 0.329 120.449 120.200 -0.134 0.000 2.097 66 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 66 E C 2.454 179.033 176.600 -0.035 0.000 1.000 66 E CA 1.512 57.864 56.400 -0.081 0.000 0.804 66 E CB -0.037 29.588 29.700 -0.125 0.000 0.740 66 E HN 0.533 nan 8.360 nan 0.000 0.454 67 R N -0.122 120.354 120.500 -0.040 0.000 2.148 67 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 67 R C 2.315 178.613 176.300 -0.003 0.000 1.103 67 R CA 0.795 56.883 56.100 -0.020 0.000 0.983 67 R CB -0.060 30.226 30.300 -0.022 0.000 0.874 67 R HN 0.263 nan 8.270 nan 0.000 0.451 68 I N 0.922 121.495 120.570 0.005 0.000 2.233 68 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 68 I C 2.312 178.444 176.117 0.025 0.000 1.093 68 I CA 1.352 62.663 61.300 0.019 0.000 1.380 68 I CB -1.025 36.995 38.000 0.032 0.000 1.067 68 I HN 0.166 nan 8.210 nan 0.000 0.413 69 L N 0.873 122.116 121.223 0.033 0.000 2.046 69 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 69 L C 2.561 179.447 176.870 0.026 0.000 1.077 69 L CA 1.617 56.481 54.840 0.040 0.000 0.747 69 L CB -0.719 41.377 42.059 0.062 0.000 0.896 69 L HN 0.402 nan 8.230 nan 0.000 0.432 70 E N -0.153 120.057 120.200 0.016 0.000 2.338 70 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 70 E C 1.215 177.821 176.600 0.010 0.000 1.007 70 E CA 0.886 57.292 56.400 0.011 0.000 0.849 70 E CB -0.103 29.599 29.700 0.003 0.000 0.774 70 E HN 0.487 nan 8.360 nan 0.000 0.506 71 E N 0.786 120.992 120.200 0.011 0.000 2.474 71 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 71 E C 0.198 176.805 176.600 0.012 0.000 1.039 71 E CA 0.091 56.497 56.400 0.010 0.000 0.881 71 E CB 0.338 30.043 29.700 0.009 0.000 0.970 71 E HN 0.305 nan 8.360 nan 0.000 0.486 72 E N 0.000 120.209 120.200 0.015 0.000 2.725 72 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 72 E CA 0.000 56.409 56.400 0.015 0.000 0.976 72 E CB 0.000 29.712 29.700 0.020 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440