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 1l6l_1_S DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PATQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.600 176.600 -0.000 0.000 0.000 4 E CA 0.000 56.400 56.400 -0.001 0.000 0.000 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 5 P HA 0.268 nan 4.420 nan 0.000 0.281 5 P C -0.234 177.067 177.300 0.000 0.000 1.249 5 P CA -0.528 62.574 63.100 0.003 0.000 0.810 5 P CB 1.405 33.108 31.700 0.007 0.000 1.008 6 C N 2.786 122.086 119.300 -0.000 0.000 2.865 6 C HA 0.110 4.570 4.460 0.000 0.000 0.545 6 C C 1.842 176.830 174.990 -0.003 0.000 1.154 6 C CA -0.460 58.555 59.018 -0.005 0.000 1.375 6 C CB -2.138 25.598 27.740 -0.007 0.000 1.627 6 C HN 0.530 nan 8.230 nan 0.000 0.623 7 V N 2.554 122.469 119.914 0.001 0.000 2.720 7 V HA -0.134 3.986 4.120 0.000 0.000 0.256 7 V C 2.190 178.282 176.094 -0.003 0.000 1.082 7 V CA 2.284 64.591 62.300 0.011 0.000 1.101 7 V CB -0.286 31.549 31.823 0.020 0.000 0.693 7 V HN 0.827 nan 8.190 nan 0.000 0.479 8 E N 0.482 120.667 120.200 -0.025 0.000 2.204 8 E HA -0.185 4.165 4.350 0.000 0.000 0.195 8 E C 2.291 178.849 176.600 -0.071 0.000 0.990 8 E CA 1.483 57.849 56.400 -0.057 0.000 0.821 8 E CB -0.204 29.460 29.700 -0.060 0.000 0.750 8 E HN 0.861 nan 8.360 nan 0.000 0.477 9 S N 0.936 116.611 115.700 -0.042 0.000 2.387 9 S HA -0.071 4.399 4.470 0.000 0.000 0.226 9 S C 1.996 176.574 174.600 -0.036 0.000 1.026 9 S CA 0.336 58.514 58.200 -0.038 0.000 0.972 9 S CB -0.137 63.053 63.200 -0.018 0.000 0.814 9 S HN 0.186 nan 8.310 nan 0.000 0.477 10 L N 1.925 123.142 121.223 -0.011 0.000 2.109 10 L HA 0.090 4.430 4.340 0.000 0.000 0.207 10 L C 2.363 179.216 176.870 -0.027 0.000 1.086 10 L CA 1.293 56.152 54.840 0.031 0.000 0.760 10 L CB -1.052 41.056 42.059 0.082 0.000 0.910 10 L HN 0.283 nan 8.230 nan 0.000 0.437 11 V N 0.526 120.372 119.914 -0.114 0.000 2.343 11 V HA -0.235 3.885 4.120 0.000 0.000 0.247 11 V C 2.851 178.545 176.094 -0.667 0.000 1.051 11 V CA 1.756 63.805 62.300 -0.418 0.000 1.036 11 V CB -0.809 30.892 31.823 -0.203 0.000 0.654 11 V HN 0.660 nan 8.190 nan 0.000 0.451 12 S N -0.580 114.930 115.700 -0.316 0.000 2.447 12 S HA -0.232 4.238 4.470 0.000 0.000 0.233 12 S C 1.832 176.366 174.600 -0.109 0.000 1.006 12 S CA 1.210 59.300 58.200 -0.184 0.000 0.957 12 S CB -0.368 62.767 63.200 -0.108 0.000 0.773 12 S HN 0.688 nan 8.310 nan 0.000 0.507 13 Q N 0.777 120.502 119.800 -0.126 0.000 1.993 13 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 13 Q C 2.178 178.198 176.000 0.032 0.000 0.984 13 Q CA 2.026 57.818 55.803 -0.018 0.000 0.837 13 Q CB -0.505 28.256 28.738 0.039 0.000 0.902 13 Q HN 1.008 nan 8.270 nan 0.000 0.423 14 Y N -2.191 118.167 120.300 0.098 0.000 2.509 14 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 14 Y C 1.814 177.786 175.900 0.120 0.000 1.133 14 Y CA 0.110 58.266 58.100 0.094 0.000 1.283 14 Y CB -0.476 38.036 38.460 0.086 0.000 1.001 14 Y HN 0.019 nan 8.280 nan 0.000 0.555 15 F N 1.881 121.664 119.950 -0.278 0.000 2.259 15 F HA -0.083 4.444 4.527 0.000 0.000 0.298 15 F C 2.167 177.922 175.800 -0.074 0.000 1.088 15 F CA 1.462 59.371 58.000 -0.152 0.000 1.358 15 F CB -0.284 38.554 39.000 -0.271 0.000 1.040 15 F HN 0.080 nan 8.300 nan 0.000 0.505 16 Q N -0.759 119.040 119.800 -0.002 0.000 2.224 16 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 16 Q C 1.971 177.907 176.000 -0.107 0.000 0.970 16 Q CA 1.852 57.617 55.803 -0.064 0.000 0.865 16 Q CB -0.312 28.426 28.738 -0.001 0.000 0.922 16 Q HN 0.337 nan 8.270 nan 0.000 0.445 17 T N 0.346 114.880 114.554 -0.032 0.000 2.833 17 T HA -0.095 4.255 4.350 0.000 0.000 0.269 17 T C 1.968 176.634 174.700 -0.057 0.000 1.054 17 T CA 1.049 63.157 62.100 0.014 0.000 1.135 17 T CB -0.096 68.840 68.868 0.114 0.000 0.869 17 T HN 0.067 nan 8.240 nan 0.000 0.466 18 V N 1.689 121.498 119.914 -0.174 0.000 2.427 18 V HA -0.150 3.970 4.120 0.000 0.000 0.248 18 V C 2.684 178.269 176.094 -0.848 0.000 1.051 18 V CA 1.868 63.930 62.300 -0.396 0.000 1.048 18 V CB -1.039 30.560 31.823 -0.373 0.000 0.666 18 V HN 0.514 nan 8.190 nan 0.000 0.456 19 T N -0.977 113.238 114.554 -0.564 0.000 3.014 19 T HA -0.093 4.258 4.350 0.000 0.000 0.263 19 T C 1.580 176.064 174.700 -0.361 0.000 1.078 19 T CA 0.954 62.780 62.100 -0.458 0.000 1.135 19 T CB -0.232 68.451 68.868 -0.307 0.000 0.895 19 T HN 0.442 nan 8.240 nan 0.000 0.480 20 D N 1.515 121.751 120.400 -0.274 0.000 2.084 20 D HA -0.098 4.542 4.640 0.000 0.000 0.194 20 D C 1.931 178.179 176.300 -0.087 0.000 0.990 20 D CA 1.300 55.222 54.000 -0.129 0.000 0.826 20 D CB -0.424 40.352 40.800 -0.040 0.000 0.971 20 D HN 0.686 nan 8.370 nan 0.000 0.453 21 Y N -0.216 120.060 120.300 -0.040 0.000 2.421 21 Y HA 0.139 4.689 4.550 0.000 0.000 0.292 21 Y C 2.195 178.074 175.900 -0.036 0.000 1.136 21 Y CA 0.955 59.035 58.100 -0.033 0.000 1.255 21 Y CB -0.758 37.684 38.460 -0.030 0.000 0.991 21 Y HN -0.138 nan 8.280 nan 0.000 0.552 22 G N 1.070 109.674 108.800 -0.326 0.000 2.421 22 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 22 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 22 G C 1.533 176.386 174.900 -0.079 0.000 1.143 22 G CA 0.588 45.574 45.100 -0.191 0.000 0.784 22 G HN 0.420 nan 8.290 nan 0.000 0.541 23 K N 0.613 120.961 120.400 -0.087 0.000 2.057 23 K HA -0.032 4.288 4.320 0.000 0.000 0.206 23 K C 1.996 178.589 176.600 -0.011 0.000 1.050 23 K CA 1.288 57.547 56.287 -0.047 0.000 0.935 23 K CB -0.078 32.393 32.500 -0.048 0.000 0.715 23 K HN 0.181 nan 8.250 nan 0.000 0.439 24 D N 1.197 121.605 120.400 0.013 0.000 2.178 24 D HA -0.146 4.494 4.640 0.000 0.000 0.202 24 D C 1.944 178.264 176.300 0.033 0.000 0.974 24 D CA 0.779 54.797 54.000 0.029 0.000 0.841 24 D CB 0.016 40.846 40.800 0.051 0.000 0.953 24 D HN 0.137 nan 8.370 nan 0.000 0.478 25 L N 0.141 121.393 121.223 0.049 0.000 2.056 25 L HA -0.178 4.162 4.340 0.000 0.000 0.207 25 L C 2.197 179.078 176.870 0.018 0.000 1.078 25 L CA 0.832 55.700 54.840 0.046 0.000 0.749 25 L CB 0.001 42.106 42.059 0.078 0.000 0.901 25 L HN -0.073 nan 8.230 nan 0.000 0.433 26 M N -0.377 119.226 119.600 0.005 0.000 2.229 26 M HA -0.195 4.285 4.480 0.000 0.000 0.264 26 M C 1.950 178.246 176.300 -0.006 0.000 1.063 26 M CA 1.606 56.903 55.300 -0.006 0.000 1.114 26 M CB -0.448 32.143 32.600 -0.015 0.000 1.387 26 M HN 0.186 nan 8.290 nan 0.000 0.420 27 E N -0.419 119.780 120.200 -0.002 0.000 2.150 27 E HA -0.162 4.188 4.350 0.000 0.000 0.193 27 E C 1.725 178.323 176.600 -0.003 0.000 0.985 27 E CA 0.867 57.266 56.400 -0.003 0.000 0.814 27 E CB -0.122 29.578 29.700 0.001 0.000 0.752 27 E HN 0.496 nan 8.360 nan 0.000 0.466 28 K N 0.320 120.720 120.400 0.000 0.000 2.439 28 K HA -0.026 4.294 4.320 0.000 0.000 0.197 28 K C 1.677 178.272 176.600 -0.009 0.000 1.041 28 K CA 0.431 56.717 56.287 -0.002 0.000 0.970 28 K CB 0.433 32.934 32.500 0.003 0.000 0.773 28 K HN -0.008 nan 8.250 nan 0.000 0.479 29 V N 0.698 120.606 119.914 -0.010 0.000 2.922 29 V HA -0.057 4.063 4.120 0.000 0.000 0.242 29 V C 1.698 177.778 176.094 -0.024 0.000 1.094 29 V CA 0.925 63.215 62.300 -0.017 0.000 1.106 29 V CB 0.021 31.835 31.823 -0.015 0.000 0.799 29 V HN 0.149 nan 8.190 nan 0.000 0.474 30 K N 1.280 121.668 120.400 -0.020 0.000 2.148 30 K HA -0.122 4.198 4.320 0.000 0.000 0.204 30 K C 2.372 178.956 176.600 -0.027 0.000 1.050 30 K CA 1.669 57.942 56.287 -0.024 0.000 0.942 30 K CB -0.229 32.260 32.500 -0.017 0.000 0.724 30 K HN 0.619 nan 8.250 nan 0.000 0.446 31 S N 1.131 116.819 115.700 -0.021 0.000 2.355 31 S HA -0.046 4.424 4.470 0.000 0.000 0.222 31 S C -1.017 173.564 174.600 -0.032 0.000 1.031 31 S CA 0.630 58.819 58.200 -0.020 0.000 0.993 31 S CB -1.371 61.822 63.200 -0.011 0.000 0.859 31 S HN 0.067 nan 8.310 nan 0.000 0.453 32 P HA -0.013 nan 4.420 nan 0.000 0.218 32 P C 1.232 178.487 177.300 -0.075 0.000 1.149 32 P CA 1.156 64.227 63.100 -0.050 0.000 0.817 32 P CB -0.146 31.528 31.700 -0.044 0.000 0.785 33 E N -0.604 119.550 120.200 -0.077 0.000 2.118 33 E HA -0.143 4.207 4.350 0.000 0.000 0.195 33 E C 1.595 178.098 176.600 -0.161 0.000 0.992 33 E CA 0.979 57.315 56.400 -0.106 0.000 0.804 33 E CB -0.432 29.217 29.700 -0.085 0.000 0.741 33 E HN 0.313 nan 8.360 nan 0.000 0.458 34 L N -0.159 120.986 121.223 -0.130 0.000 2.590 34 L HA 0.037 4.377 4.340 0.000 0.000 0.227 34 L C 2.053 178.867 176.870 -0.093 0.000 1.099 34 L CA 0.164 54.909 54.840 -0.158 0.000 0.872 34 L CB 0.125 42.148 42.059 -0.060 0.000 1.088 34 L HN 0.049 nan 8.230 nan 0.000 0.479 35 Q N 0.372 120.134 119.800 -0.063 0.000 2.385 35 Q HA 0.319 4.659 4.340 0.000 0.000 0.195 35 Q C 0.563 176.533 176.000 -0.050 0.000 0.977 35 Q CA 0.638 56.429 55.803 -0.020 0.000 0.856 35 Q CB 0.509 29.241 28.738 -0.010 0.000 0.986 35 Q HN 0.307 nan 8.270 nan 0.000 0.558 36 A N 0.435 123.209 122.820 -0.076 0.000 3.007 36 A HA 0.389 4.709 4.320 0.000 0.000 0.314 36 A C -0.382 177.136 177.584 -0.111 0.000 1.153 36 A CA -0.360 51.615 52.037 -0.103 0.000 0.780 36 A CB 0.792 19.746 19.000 -0.077 0.000 1.258 36 A HN 0.224 nan 8.150 nan 0.000 0.460 37 E N 0.392 120.509 120.200 -0.139 0.000 2.793 37 E HA 0.165 4.515 4.350 0.000 0.000 0.289 37 E C 1.426 177.946 176.600 -0.133 0.000 1.106 37 E CA 0.980 57.310 56.400 -0.118 0.000 2.106 37 E CB -0.427 29.219 29.700 -0.091 0.000 2.139 37 E HN 0.646 nan 8.360 nan 0.000 1.086 38 A N 1.199 123.933 122.820 -0.143 0.000 1.871 38 A HA 0.106 4.426 4.320 0.000 0.000 0.211 38 A C 1.099 178.561 177.584 -0.204 0.000 1.207 38 A CA 1.102 53.052 52.037 -0.144 0.000 0.620 38 A CB -0.103 18.815 19.000 -0.136 0.000 0.860 38 A HN 0.043 nan 8.150 nan 0.000 0.450 39 K N 0.485 120.690 120.400 -0.326 0.000 3.000 39 K HA 0.305 4.625 4.320 0.000 0.000 0.239 39 K C 0.854 177.264 176.600 -0.318 0.000 1.269 39 K CA 0.308 56.261 56.287 -0.558 0.000 1.220 39 K CB 0.439 32.161 32.500 -1.297 0.000 1.645 39 K HN 0.291 nan 8.250 nan 0.000 0.423 40 S N -0.153 115.397 115.700 -0.250 0.000 2.399 40 S HA -0.146 4.324 4.470 0.000 0.000 0.231 40 S C 0.879 175.358 174.600 -0.202 0.000 1.022 40 S CA 1.091 59.121 58.200 -0.283 0.000 0.983 40 S CB -0.061 62.861 63.200 -0.464 0.000 0.803 40 S HN 0.590 nan 8.310 nan 0.000 0.480 41 Y N 0.041 120.440 120.300 0.165 0.000 2.471 41 Y HA 0.271 4.821 4.550 0.000 0.000 0.321 41 Y C 1.061 177.174 175.900 0.354 0.000 1.195 41 Y CA -0.250 57.979 58.100 0.215 0.000 1.272 41 Y CB -0.336 38.226 38.460 0.170 0.000 1.097 41 Y HN 0.320 nan 8.280 nan 0.000 0.507 42 F N -0.555 119.444 119.950 0.083 0.000 2.399 42 F HA -0.022 4.505 4.527 0.000 0.000 0.282 42 F C 2.342 178.165 175.800 0.038 0.000 1.027 42 F CA 0.386 58.419 58.000 0.056 0.000 1.333 42 F CB 0.248 39.267 39.000 0.031 0.000 1.132 42 F HN 0.032 nan 8.300 nan 0.000 0.590 43 E N 0.994 121.329 120.200 0.224 0.000 2.122 43 E HA -0.171 4.179 4.350 0.000 0.000 0.190 43 E C 2.106 178.760 176.600 0.089 0.000 0.977 43 E CA 0.594 57.063 56.400 0.116 0.000 0.820 43 E CB 0.070 29.815 29.700 0.074 0.000 0.770 43 E HN 0.175 nan 8.360 nan 0.000 0.462 44 K N 0.645 121.103 120.400 0.097 0.000 2.097 44 K HA -0.150 4.171 4.320 0.000 0.000 0.206 44 K C 2.262 178.929 176.600 0.112 0.000 1.049 44 K CA 1.702 58.044 56.287 0.092 0.000 0.933 44 K CB -0.103 32.453 32.500 0.093 0.000 0.717 44 K HN 0.151 nan 8.250 nan 0.000 0.442 45 S N 0.686 116.469 115.700 0.138 0.000 2.382 45 S HA -0.136 4.334 4.470 0.000 0.000 0.228 45 S C 1.726 176.355 174.600 0.048 0.000 1.027 45 S CA 1.083 59.339 58.200 0.093 0.000 0.991 45 S CB -0.213 63.031 63.200 0.074 0.000 0.823 45 S HN 0.318 nan 8.310 nan 0.000 0.469 46 K N 1.213 121.639 120.400 0.043 0.000 2.211 46 K HA 0.022 4.342 4.320 0.000 0.000 0.203 46 K C 1.849 178.464 176.600 0.025 0.000 1.050 46 K CA 1.273 57.575 56.287 0.025 0.000 0.945 46 K CB -0.143 32.372 32.500 0.025 0.000 0.732 46 K HN 0.565 nan 8.250 nan 0.000 0.451 47 E N 0.503 120.724 120.200 0.034 0.000 2.511 47 E HA -0.095 4.255 4.350 0.000 0.000 0.196 47 E C 1.239 177.854 176.600 0.025 0.000 1.066 47 E CA 0.433 56.850 56.400 0.027 0.000 0.871 47 E CB 0.274 29.992 29.700 0.030 0.000 0.863 47 E HN 0.347 nan 8.360 nan 0.000 0.520 48 Q N -0.782 119.034 119.800 0.028 0.000 2.342 48 Q HA 0.164 4.504 4.340 0.000 0.000 0.261 48 Q C 1.927 177.934 176.000 0.013 0.000 0.841 48 Q CA -0.011 55.806 55.803 0.023 0.000 0.969 48 Q CB 0.638 29.396 28.738 0.033 0.000 1.136 48 Q HN 0.211 nan 8.270 nan 0.000 0.528 49 L N 0.012 121.241 121.223 0.011 0.000 2.202 49 L HA 0.002 4.342 4.340 0.000 0.000 0.205 49 L C 2.085 178.956 176.870 0.001 0.000 1.083 49 L CA 1.059 55.901 54.840 0.003 0.000 0.790 49 L CB -0.306 41.752 42.059 -0.002 0.000 0.942 49 L HN 0.169 nan 8.230 nan 0.000 0.452 50 T N 0.830 115.386 114.554 0.003 0.000 2.674 50 T HA -0.063 4.287 4.350 0.000 0.000 0.265 50 T C -0.636 174.063 174.700 -0.002 0.000 1.039 50 T CA 1.381 63.481 62.100 0.000 0.000 1.150 50 T CB -1.150 67.719 68.868 0.002 0.000 0.864 50 T HN 0.268 nan 8.240 nan 0.000 0.427 51 P HA 0.051 nan 4.420 nan 0.000 0.234 51 P C 1.567 178.862 177.300 -0.008 0.000 1.167 51 P CA 0.447 63.544 63.100 -0.006 0.000 0.763 51 P CB -0.127 31.571 31.700 -0.003 0.000 0.835 52 L N -0.173 121.047 121.223 -0.004 0.000 2.072 52 L HA -0.073 4.267 4.340 0.000 0.000 0.205 52 L C 2.076 178.942 176.870 -0.006 0.000 1.079 52 L CA 1.680 56.517 54.840 -0.004 0.000 0.752 52 L CB -0.974 41.085 42.059 -0.000 0.000 0.906 52 L HN -0.096 nan 8.230 nan 0.000 0.436 53 I N 0.110 120.677 120.570 -0.006 0.000 2.406 53 I HA -0.172 3.998 4.170 0.000 0.000 0.249 53 I C 2.063 178.173 176.117 -0.012 0.000 1.122 53 I CA 0.840 62.136 61.300 -0.006 0.000 1.431 53 I CB -0.961 37.036 38.000 -0.004 0.000 1.087 53 I HN 0.146 nan 8.210 nan 0.000 0.424 54 K N 0.971 121.362 120.400 -0.014 0.000 2.486 54 K HA -0.073 4.247 4.320 0.000 0.000 0.194 54 K C 1.788 178.369 176.600 -0.032 0.000 1.033 54 K CA 0.352 56.626 56.287 -0.021 0.000 1.004 54 K CB -0.309 32.181 32.500 -0.017 0.000 0.798 54 K HN 0.173 nan 8.250 nan 0.000 0.495 55 K N 0.397 120.777 120.400 -0.032 0.000 2.362 55 K HA -0.035 4.285 4.320 0.000 0.000 0.200 55 K C 1.666 178.221 176.600 -0.075 0.000 1.046 55 K CA 0.915 57.174 56.287 -0.046 0.000 0.952 55 K CB -0.011 32.470 32.500 -0.033 0.000 0.753 55 K HN 0.136 nan 8.250 nan 0.000 0.466 56 A N 0.690 123.472 122.820 -0.064 0.000 2.019 56 A HA -0.072 4.248 4.320 0.000 0.000 0.219 56 A C 2.201 179.714 177.584 -0.118 0.000 1.164 56 A CA 1.635 53.620 52.037 -0.087 0.000 0.644 56 A CB -0.897 18.077 19.000 -0.044 0.000 0.805 56 A HN 0.523 nan 8.150 nan 0.000 0.449 57 G N -1.622 107.124 108.800 -0.090 0.000 2.432 57 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 57 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 57 G C 1.466 176.292 174.900 -0.124 0.000 1.135 57 G CA 1.627 46.674 45.100 -0.089 0.000 0.767 57 G HN 0.501 nan 8.290 nan 0.000 0.550 58 T N -1.382 113.088 114.554 -0.141 0.000 3.054 58 T HA 0.275 4.625 4.350 0.000 0.000 0.255 58 T C 1.419 175.953 174.700 -0.276 0.000 1.035 58 T CA 0.740 62.741 62.100 -0.165 0.000 0.941 58 T CB 0.249 69.051 68.868 -0.109 0.000 1.026 58 T HN 0.473 nan 8.240 nan 0.000 0.533 59 E N -0.459 119.523 120.200 -0.363 0.000 2.941 59 E HA 0.180 4.530 4.350 0.000 0.000 0.180 59 E C 1.568 177.522 176.600 -1.077 0.000 1.130 59 E CA -0.267 55.741 56.400 -0.652 0.000 1.243 59 E CB 0.077 29.578 29.700 -0.332 0.000 1.582 59 E HN 0.136 nan 8.360 nan 0.000 0.499 60 L N 1.668 122.583 121.223 -0.514 0.000 2.017 60 L HA -0.108 4.232 4.340 0.000 0.000 0.208 60 L C 2.620 179.346 176.870 -0.239 0.000 1.073 60 L CA 1.254 55.929 54.840 -0.274 0.000 0.745 60 L CB -1.051 40.980 42.059 -0.046 0.000 0.894 60 L HN 0.206 nan 8.230 nan 0.000 0.432 61 V N 0.395 120.187 119.914 -0.204 0.000 2.392 61 V HA -0.263 3.857 4.120 0.000 0.000 0.249 61 V C 2.226 178.221 176.094 -0.165 0.000 1.059 61 V CA 1.571 63.792 62.300 -0.131 0.000 1.051 61 V CB -0.786 30.978 31.823 -0.098 0.000 0.658 61 V HN 0.454 nan 8.190 nan 0.000 0.455 62 N N 0.089 118.614 118.700 -0.291 0.000 2.244 62 N HA -0.054 4.686 4.740 0.000 0.000 0.183 62 N C 1.659 177.079 175.510 -0.150 0.000 1.016 62 N CA 1.415 54.320 53.050 -0.241 0.000 0.866 62 N CB -0.415 37.880 38.487 -0.321 0.000 0.980 62 N HN 0.564 nan 8.380 nan 0.000 0.430 63 F N -0.151 119.648 119.950 -0.252 0.000 2.163 63 F HA -0.022 4.505 4.527 0.000 0.000 0.297 63 F C 1.600 176.865 175.800 -0.892 0.000 1.094 63 F CA -0.009 57.660 58.000 -0.551 0.000 1.290 63 F CB -0.069 38.635 39.000 -0.493 0.000 1.017 63 F HN -0.021 nan 8.300 nan 0.000 0.483 64 L N -0.307 120.766 121.223 -0.250 0.000 2.201 64 L HA -0.170 4.170 4.340 0.000 0.000 0.212 64 L C 2.565 179.444 176.870 0.016 0.000 1.105 64 L CA 1.315 56.138 54.840 -0.029 0.000 0.775 64 L CB -1.081 41.038 42.059 0.099 0.000 0.913 64 L HN 0.034 nan 8.230 nan 0.000 0.440 65 S N -1.661 114.029 115.700 -0.017 0.000 2.383 65 S HA -0.234 4.236 4.470 0.000 0.000 0.227 65 S C 2.102 176.747 174.600 0.075 0.000 1.026 65 S CA 0.812 59.029 58.200 0.029 0.000 0.981 65 S CB -0.316 62.891 63.200 0.012 0.000 0.818 65 S HN 0.530 nan 8.310 nan 0.000 0.472 66 Y N 0.939 121.187 120.300 -0.088 0.000 2.337 66 Y HA 0.167 4.717 4.550 0.000 0.000 0.293 66 Y C 1.481 177.444 175.900 0.106 0.000 1.123 66 Y CA 1.067 59.146 58.100 -0.034 0.000 1.201 66 Y CB -0.507 37.898 38.460 -0.092 0.000 1.011 66 Y HN 0.391 nan 8.280 nan 0.000 0.545 67 F N -1.506 118.458 119.950 0.023 0.000 2.502 67 F HA -0.153 4.374 4.527 0.000 0.000 0.298 67 F C 2.053 177.800 175.800 -0.087 0.000 1.111 67 F CA 0.225 58.184 58.000 -0.069 0.000 1.445 67 F CB -0.026 38.996 39.000 0.037 0.000 1.081 67 F HN -0.084 nan 8.300 nan 0.000 0.558 68 V N 0.270 120.252 119.914 0.113 0.000 2.358 68 V HA -0.258 3.862 4.120 0.000 0.000 0.246 68 V C 1.886 177.978 176.094 -0.003 0.000 1.047 68 V CA 1.853 64.184 62.300 0.053 0.000 1.035 68 V CB -0.515 31.334 31.823 0.043 0.000 0.658 68 V HN 0.336 nan 8.190 nan 0.000 0.452 69 E N -0.047 120.120 120.200 -0.054 0.000 2.152 69 E HA -0.095 4.255 4.350 0.000 0.000 0.192 69 E C 1.236 177.767 176.600 -0.115 0.000 0.983 69 E CA 0.805 57.153 56.400 -0.088 0.000 0.818 69 E CB 0.007 29.636 29.700 -0.118 0.000 0.758 69 E HN 0.399 nan 8.360 nan 0.000 0.467 70 L N -0.831 120.299 121.223 -0.156 0.000 2.872 70 L HA 0.306 4.646 4.340 0.000 0.000 0.245 70 L C 1.062 177.885 176.870 -0.080 0.000 1.211 70 L CA 0.169 54.930 54.840 -0.132 0.000 1.013 70 L CB 1.284 43.223 42.059 -0.200 0.000 1.326 70 L HN 0.119 nan 8.230 nan 0.000 0.525 71 G N -2.272 106.501 108.800 -0.045 0.000 3.680 71 G HA2 -0.049 3.911 3.960 0.000 0.000 0.211 71 G HA3 -0.049 3.911 3.960 0.000 0.000 0.211 71 G C 1.071 175.960 174.900 -0.017 0.000 1.509 71 G CA 0.554 45.631 45.100 -0.038 0.000 0.868 71 G HN 0.058 nan 8.290 nan 0.000 0.759 72 T N 1.558 116.115 114.554 0.005 0.000 2.857 72 T HA -0.024 4.326 4.350 0.000 0.000 0.266 72 T C 2.362 177.062 174.700 -0.001 0.000 1.048 72 T CA 1.757 63.862 62.100 0.008 0.000 1.139 72 T CB -0.083 68.799 68.868 0.023 0.000 0.874 72 T HN 0.280 nan 8.240 nan 0.000 0.455 73 Q N 0.361 120.157 119.800 -0.007 0.000 2.033 73 Q HA 0.052 4.392 4.340 0.000 0.000 0.196 73 Q C -1.430 174.562 176.000 -0.013 0.000 0.970 73 Q CA 0.237 56.035 55.803 -0.009 0.000 0.828 73 Q CB -1.314 27.417 28.738 -0.011 0.000 0.895 73 Q HN 0.348 nan 8.270 nan 0.000 0.440 74 P HA -0.158 nan 4.420 nan 0.000 0.257 74 P C -0.725 176.566 177.300 -0.017 0.000 1.153 74 P CA 1.151 64.238 63.100 -0.021 0.000 0.762 74 P CB 0.465 32.147 31.700 -0.030 0.000 0.743 75 A N 1.996 124.808 122.820 -0.013 0.000 2.509 75 A HA 0.067 4.387 4.320 0.000 0.000 0.157 75 A C 1.082 178.661 177.584 -0.008 0.000 1.886 75 A CA 0.770 52.801 52.037 -0.011 0.000 1.223 75 A CB -0.156 18.839 19.000 -0.009 0.000 1.330 75 A HN 0.441 nan 8.150 nan 0.000 0.381 76 T N -0.566 113.984 114.554 -0.008 0.000 3.444 76 T HA 0.205 4.555 4.350 0.000 0.000 0.171 76 T C 0.703 175.400 174.700 -0.005 0.000 0.918 76 T CA 0.261 62.358 62.100 -0.006 0.000 0.974 76 T CB -0.321 68.545 68.868 -0.004 0.000 1.239 76 T HN 0.393 nan 8.240 nan 0.000 0.300 77 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 77 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 77 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 77 Q HN 0.000 nan 8.270 nan 0.000 0.000