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 3i8i_1_W DATA FIRST_RESID 4 DATA SEQUENCE SEVRKQLEEA RKLSPVELEK LVREKKRELM ELRFQASIGQ LSQNHKIRDL DATA SEQUENCE KRQIARLLTV LNEKRRQNA 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 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.604 174.600 0.006 0.000 0.000 4 S CA 0.000 58.203 58.200 0.004 0.000 0.000 4 S CB 0.000 63.202 63.200 0.004 0.000 0.000 5 E N 1.951 122.156 120.200 0.008 0.000 2.122 5 E HA 0.237 4.587 4.350 0.000 0.000 0.190 5 E C 1.958 178.564 176.600 0.010 0.000 0.977 5 E CA 1.020 57.426 56.400 0.011 0.000 0.820 5 E CB -0.360 29.350 29.700 0.016 0.000 0.770 5 E HN 0.351 nan 8.360 nan 0.000 0.462 6 V N 1.469 121.390 119.914 0.011 0.000 2.261 6 V HA -0.294 3.826 4.120 0.000 0.000 0.246 6 V C 2.208 178.306 176.094 0.007 0.000 1.047 6 V CA 2.054 64.359 62.300 0.010 0.000 1.015 6 V CB -0.548 31.281 31.823 0.010 0.000 0.642 6 V HN 0.166 nan 8.190 nan 0.000 0.446 7 R N 0.005 120.509 120.500 0.006 0.000 2.133 7 R HA -0.285 4.055 4.340 0.000 0.000 0.245 7 R C 2.433 178.735 176.300 0.004 0.000 1.137 7 R CA 2.355 58.458 56.100 0.004 0.000 0.947 7 R CB -0.476 29.826 30.300 0.004 0.000 0.865 7 R HN 0.471 nan 8.270 nan 0.000 0.437 8 K N 0.659 121.062 120.400 0.004 0.000 1.973 8 K HA -0.253 4.067 4.320 0.000 0.000 0.212 8 K C 2.289 178.892 176.600 0.004 0.000 1.047 8 K CA 1.805 58.094 56.287 0.004 0.000 0.937 8 K CB -0.153 32.349 32.500 0.004 0.000 0.721 8 K HN 0.182 nan 8.250 nan 0.000 0.440 9 Q N 0.743 120.546 119.800 0.005 0.000 2.156 9 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 9 Q C 2.103 178.105 176.000 0.003 0.000 0.995 9 Q CA 1.890 57.696 55.803 0.004 0.000 0.877 9 Q CB -0.179 28.562 28.738 0.006 0.000 0.920 9 Q HN 0.391 nan 8.270 nan 0.000 0.416 10 L N 0.197 121.422 121.223 0.004 0.000 1.943 10 L HA -0.217 4.123 4.340 0.000 0.000 0.215 10 L C 2.645 179.516 176.870 0.002 0.000 1.074 10 L CA 1.842 56.684 54.840 0.003 0.000 0.759 10 L CB -0.694 41.367 42.059 0.003 0.000 0.888 10 L HN 0.309 nan 8.230 nan 0.000 0.433 11 E N 0.196 120.397 120.200 0.002 0.000 2.209 11 E HA -0.258 4.092 4.350 0.000 0.000 0.196 11 E C 1.782 178.383 176.600 0.001 0.000 0.993 11 E CA 1.227 57.628 56.400 0.002 0.000 0.819 11 E CB 0.007 29.708 29.700 0.002 0.000 0.745 11 E HN 0.282 nan 8.360 nan 0.000 0.477 12 E N 0.075 120.276 120.200 0.002 0.000 2.017 12 E HA -0.084 4.266 4.350 0.000 0.000 0.193 12 E C 1.892 178.493 176.600 0.001 0.000 0.997 12 E CA 1.805 58.206 56.400 0.001 0.000 0.804 12 E CB -0.767 28.934 29.700 0.002 0.000 0.757 12 E HN 0.251 nan 8.360 nan 0.000 0.448 13 A N 1.006 123.827 122.820 0.001 0.000 1.877 13 A HA -0.112 4.208 4.320 0.000 0.000 0.216 13 A C 1.161 178.745 177.584 0.000 0.000 1.186 13 A CA 1.017 53.054 52.037 0.000 0.000 0.620 13 A CB -0.599 18.401 19.000 0.001 0.000 0.822 13 A HN 0.195 nan 8.150 nan 0.000 0.443 14 R N 0.399 120.900 120.500 0.001 0.000 2.583 14 R HA 0.108 4.448 4.340 0.000 0.000 0.274 14 R C -0.443 175.857 176.300 0.000 0.000 0.998 14 R CA 0.085 56.185 56.100 0.001 0.000 1.081 14 R CB 0.100 30.401 30.300 0.001 0.000 0.940 14 R HN 0.272 nan 8.270 nan 0.000 0.413 15 K N 2.008 122.408 120.400 0.000 0.000 6.012 15 K HA -0.205 4.115 4.320 0.000 0.000 0.567 15 K C -0.733 175.867 176.600 -0.000 0.000 1.451 15 K CA 0.902 57.189 56.287 0.000 0.000 1.465 15 K CB -1.191 31.309 32.500 0.000 0.000 1.828 15 K HN 0.696 nan 8.250 nan 0.000 0.335 16 L N -0.816 120.407 121.223 -0.000 0.000 5.462 16 L HA 0.150 4.490 4.340 0.000 0.000 0.319 16 L C -1.228 175.641 176.870 -0.001 0.000 1.226 16 L CA 0.871 55.711 54.840 -0.001 0.000 0.965 16 L CB -0.463 41.595 42.059 -0.001 0.000 1.599 16 L HN 0.967 nan 8.230 nan 0.000 0.504 17 S N 1.985 117.684 115.700 -0.001 0.000 2.615 17 S HA 0.910 5.380 4.470 0.000 0.000 0.268 17 S C -2.865 171.735 174.600 -0.001 0.000 1.146 17 S CA -0.051 58.149 58.200 -0.001 0.000 0.818 17 S CB 1.790 64.990 63.200 -0.001 0.000 1.111 17 S HN 0.411 nan 8.310 nan 0.000 0.465 18 P HA 0.295 nan 4.420 nan 0.000 0.279 18 P C 1.200 178.499 177.300 -0.002 0.000 1.237 18 P CA 0.026 63.125 63.100 -0.001 0.000 0.888 18 P CB 0.109 31.809 31.700 -0.001 0.000 1.324 19 V N 1.465 121.378 119.914 -0.002 0.000 2.469 19 V HA -0.221 3.899 4.120 0.000 0.000 0.251 19 V C 2.388 178.480 176.094 -0.003 0.000 1.064 19 V CA 2.008 64.307 62.300 -0.002 0.000 1.066 19 V CB -1.198 30.624 31.823 -0.002 0.000 0.667 19 V HN 0.176 nan 8.190 nan 0.000 0.461 20 E N -0.158 120.040 120.200 -0.003 0.000 2.152 20 E HA -0.087 4.263 4.350 0.000 0.000 0.192 20 E C 2.228 178.826 176.600 -0.003 0.000 0.983 20 E CA 0.734 57.132 56.400 -0.003 0.000 0.818 20 E CB -0.129 29.569 29.700 -0.003 0.000 0.758 20 E HN 0.502 nan 8.360 nan 0.000 0.467 21 L N 0.886 122.107 121.223 -0.003 0.000 1.955 21 L HA -0.252 4.088 4.340 0.000 0.000 0.213 21 L C 2.489 179.358 176.870 -0.003 0.000 1.072 21 L CA 1.476 56.315 54.840 -0.003 0.000 0.755 21 L CB -0.359 41.699 42.059 -0.002 0.000 0.888 21 L HN 0.100 nan 8.230 nan 0.000 0.432 22 E N 0.035 120.233 120.200 -0.003 0.000 2.136 22 E HA -0.308 4.042 4.350 0.000 0.000 0.208 22 E C 2.165 178.762 176.600 -0.005 0.000 1.035 22 E CA 1.894 58.292 56.400 -0.003 0.000 0.838 22 E CB 0.044 29.742 29.700 -0.003 0.000 0.748 22 E HN 0.267 nan 8.360 nan 0.000 0.459 23 K N -0.062 120.335 120.400 -0.005 0.000 1.991 23 K HA -0.169 4.151 4.320 0.000 0.000 0.212 23 K C 2.329 178.924 176.600 -0.008 0.000 1.049 23 K CA 1.275 57.557 56.287 -0.007 0.000 0.932 23 K CB -0.437 32.059 32.500 -0.007 0.000 0.717 23 K HN 0.205 nan 8.250 nan 0.000 0.441 24 L N 1.111 122.330 121.223 -0.007 0.000 2.021 24 L HA -0.271 4.069 4.340 0.000 0.000 0.215 24 L C 2.412 179.277 176.870 -0.008 0.000 1.074 24 L CA 1.268 56.104 54.840 -0.007 0.000 0.760 24 L CB -0.384 41.672 42.059 -0.005 0.000 0.889 24 L HN 0.049 nan 8.230 nan 0.000 0.433 25 V N -0.272 119.638 119.914 -0.007 0.000 2.252 25 V HA -0.356 3.764 4.120 0.000 0.000 0.249 25 V C 2.558 178.646 176.094 -0.009 0.000 1.056 25 V CA 2.022 64.318 62.300 -0.007 0.000 1.022 25 V CB -0.719 31.101 31.823 -0.004 0.000 0.641 25 V HN 0.468 nan 8.190 nan 0.000 0.445 26 R N -0.181 120.313 120.500 -0.010 0.000 2.117 26 R HA -0.250 4.090 4.340 0.000 0.000 0.243 26 R C 2.260 178.549 176.300 -0.018 0.000 1.143 26 R CA 2.028 58.120 56.100 -0.013 0.000 0.968 26 R CB -0.396 29.897 30.300 -0.013 0.000 0.863 26 R HN 0.650 nan 8.270 nan 0.000 0.444 27 E N 0.263 120.452 120.200 -0.018 0.000 2.072 27 E HA -0.132 4.218 4.350 0.000 0.000 0.191 27 E C 1.999 178.585 176.600 -0.024 0.000 0.985 27 E CA 0.883 57.270 56.400 -0.022 0.000 0.801 27 E CB 0.141 29.829 29.700 -0.019 0.000 0.750 27 E HN 0.121 nan 8.360 nan 0.000 0.452 28 K N 0.961 121.350 120.400 -0.019 0.000 2.025 28 K HA -0.066 4.254 4.320 0.000 0.000 0.207 28 K C 1.949 178.537 176.600 -0.019 0.000 1.049 28 K CA 0.816 57.092 56.287 -0.018 0.000 0.933 28 K CB -0.197 32.295 32.500 -0.012 0.000 0.714 28 K HN -0.018 nan 8.250 nan 0.000 0.438 29 K N 0.938 121.328 120.400 -0.016 0.000 2.074 29 K HA -0.192 4.128 4.320 0.000 0.000 0.209 29 K C 2.227 178.812 176.600 -0.025 0.000 1.048 29 K CA 1.266 57.544 56.287 -0.014 0.000 0.926 29 K CB -0.280 32.213 32.500 -0.011 0.000 0.713 29 K HN 0.181 nan 8.250 nan 0.000 0.444 30 R N 1.354 121.832 120.500 -0.036 0.000 2.062 30 R HA -0.119 4.221 4.340 0.000 0.000 0.231 30 R C 2.096 178.353 176.300 -0.071 0.000 1.136 30 R CA 1.569 57.633 56.100 -0.059 0.000 0.948 30 R CB -0.036 30.230 30.300 -0.058 0.000 0.845 30 R HN 0.237 nan 8.270 nan 0.000 0.430 31 E N 0.645 120.813 120.200 -0.053 0.000 2.070 31 E HA -0.268 4.082 4.350 0.000 0.000 0.197 31 E C 2.108 178.680 176.600 -0.047 0.000 1.004 31 E CA 1.654 58.023 56.400 -0.052 0.000 0.805 31 E CB -0.214 29.463 29.700 -0.037 0.000 0.744 31 E HN 0.335 nan 8.360 nan 0.000 0.451 32 L N 0.542 121.746 121.223 -0.031 0.000 1.978 32 L HA -0.303 4.037 4.340 0.000 0.000 0.218 32 L C 2.737 179.608 176.870 0.002 0.000 1.075 32 L CA 1.674 56.506 54.840 -0.013 0.000 0.767 32 L CB -0.288 41.768 42.059 -0.004 0.000 0.890 32 L HN 0.331 nan 8.230 nan 0.000 0.434 33 M N -0.417 119.174 119.600 -0.015 0.000 2.089 33 M HA -0.323 4.157 4.480 0.000 0.000 0.257 33 M C 1.974 178.240 176.300 -0.056 0.000 1.071 33 M CA 2.071 57.370 55.300 -0.001 0.000 1.096 33 M CB -0.244 32.295 32.600 -0.102 0.000 1.330 33 M HN 0.254 nan 8.290 nan 0.000 0.403 34 E N 0.028 120.129 120.200 -0.166 0.000 2.267 34 E HA -0.183 4.167 4.350 0.000 0.000 0.197 34 E C 2.003 178.603 176.600 0.000 0.000 0.998 34 E CA 0.956 57.257 56.400 -0.166 0.000 0.830 34 E CB -0.083 29.530 29.700 -0.146 0.000 0.751 34 E HN 0.539 nan 8.360 nan 0.000 0.491 35 L N 0.311 121.547 121.223 0.021 0.000 2.068 35 L HA -0.065 4.275 4.340 0.000 0.000 0.204 35 L C 2.402 179.329 176.870 0.095 0.000 1.076 35 L CA 1.141 56.004 54.840 0.037 0.000 0.753 35 L CB -0.653 41.407 42.059 0.002 0.000 0.910 35 L HN 0.129 nan 8.230 nan 0.000 0.439 36 R N -0.577 120.007 120.500 0.140 0.000 2.103 36 R HA -0.212 4.128 4.340 0.000 0.000 0.242 36 R C 2.258 178.680 176.300 0.204 0.000 1.142 36 R CA 1.498 57.695 56.100 0.163 0.000 0.960 36 R CB -0.458 29.960 30.300 0.196 0.000 0.858 36 R HN 0.170 nan 8.270 nan 0.000 0.439 37 F N 1.456 121.400 119.950 -0.011 0.000 2.095 37 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 37 F C 2.625 178.420 175.800 -0.009 0.000 1.104 37 F CA 1.396 59.391 58.000 -0.009 0.000 1.232 37 F CB -0.703 38.292 39.000 -0.008 0.000 0.987 37 F HN 0.059 nan 8.300 nan 0.000 0.475 38 Q N -0.546 119.373 119.800 0.197 0.000 2.084 38 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 38 Q C 2.408 178.441 176.000 0.054 0.000 0.978 38 Q CA 1.459 57.321 55.803 0.097 0.000 0.844 38 Q CB -0.480 28.298 28.738 0.066 0.000 0.898 38 Q HN 0.404 nan 8.270 nan 0.000 0.426 39 A N 0.024 122.873 122.820 0.050 0.000 2.119 39 A HA -0.105 4.215 4.320 0.000 0.000 0.217 39 A C 2.088 179.677 177.584 0.008 0.000 1.153 39 A CA 1.316 53.367 52.037 0.024 0.000 0.692 39 A CB -0.313 18.700 19.000 0.021 0.000 0.799 39 A HN 0.257 nan 8.150 nan 0.000 0.458 40 S N 0.255 115.955 115.700 0.001 0.000 2.377 40 S HA -0.092 4.378 4.470 0.000 0.000 0.223 40 S C 1.654 176.230 174.600 -0.039 0.000 1.030 40 S CA 1.242 59.416 58.200 -0.044 0.000 0.970 40 S CB -0.459 62.668 63.200 -0.122 0.000 0.830 40 S HN 0.751 nan 8.310 nan 0.000 0.473 41 I N 0.421 120.979 120.570 -0.019 0.000 3.550 41 I HA 0.385 4.555 4.170 0.000 0.000 0.295 41 I C 1.546 177.662 176.117 -0.003 0.000 1.291 41 I CA 0.311 61.604 61.300 -0.012 0.000 1.298 41 I CB -1.238 36.767 38.000 0.007 0.000 1.026 41 I HN 0.330 nan 8.210 nan 0.000 0.491 42 G N 1.099 109.898 108.800 -0.002 0.000 4.297 42 G HA2 -0.455 3.505 3.960 0.000 0.000 0.359 42 G HA3 -0.455 3.505 3.960 0.000 0.000 0.359 42 G C 0.990 175.895 174.900 0.009 0.000 1.454 42 G CA 0.712 45.813 45.100 0.002 0.000 1.272 42 G HN 0.521 nan 8.290 nan 0.000 0.797 43 Q N 0.891 120.695 119.800 0.007 0.000 2.131 43 Q HA 0.064 4.404 4.340 0.000 0.000 0.137 43 Q C 0.876 176.884 176.000 0.013 0.000 0.716 43 Q CA 1.089 56.898 55.803 0.009 0.000 1.133 43 Q CB -0.646 28.096 28.738 0.007 0.000 1.212 43 Q HN 0.729 nan 8.270 nan 0.000 0.462 44 L N -1.470 119.763 121.223 0.016 0.000 3.443 44 L HA 0.179 4.519 4.340 0.000 0.000 0.358 44 L C -0.418 176.464 176.870 0.019 0.000 1.338 44 L CA -0.182 54.669 54.840 0.019 0.000 0.905 44 L CB 0.870 42.944 42.059 0.025 0.000 1.317 44 L HN -0.085 nan 8.230 nan 0.000 0.602 45 S N 0.355 116.065 115.700 0.016 0.000 2.537 45 S HA 0.612 5.082 4.470 0.000 0.000 0.271 45 S C -1.787 172.821 174.600 0.014 0.000 1.148 45 S CA -0.426 57.781 58.200 0.012 0.000 0.868 45 S CB 1.792 64.998 63.200 0.010 0.000 1.115 45 S HN 0.116 nan 8.310 nan 0.000 0.461 46 Q N 3.251 123.057 119.800 0.011 0.000 2.454 46 Q HA 0.380 4.720 4.340 0.000 0.000 0.255 46 Q C 0.763 176.779 176.000 0.025 0.000 1.034 46 Q CA -0.398 55.428 55.803 0.038 0.000 0.736 46 Q CB 0.412 29.191 28.738 0.069 0.000 1.210 46 Q HN 0.867 nan 8.270 nan 0.000 0.500 47 N N 2.762 121.484 118.700 0.037 0.000 0.917 47 N HA -0.416 4.324 4.740 0.000 0.000 0.158 47 N C 1.293 176.786 175.510 -0.029 0.000 0.322 47 N CA 1.812 54.881 53.050 0.033 0.000 0.870 47 N CB -0.804 37.729 38.487 0.078 0.000 1.729 47 N HN 0.889 nan 8.380 nan 0.000 0.557 48 H N 1.041 120.116 119.070 0.008 0.000 2.390 48 H HA -0.351 4.205 4.556 0.000 0.000 0.258 48 H C 1.339 176.672 175.328 0.008 0.000 1.171 48 H CA 2.618 58.670 56.048 0.007 0.000 1.095 48 H CB -1.023 28.742 29.762 0.006 0.000 1.431 48 H HN 0.496 nan 8.280 nan 0.000 0.491 49 K N 0.624 120.520 120.400 -0.840 0.000 2.173 49 K HA -0.171 4.149 4.320 0.000 0.000 0.207 49 K C 2.438 178.919 176.600 -0.199 0.000 1.046 49 K CA 2.363 58.333 56.287 -0.529 0.000 0.929 49 K CB -0.229 32.030 32.500 -0.400 0.000 0.720 49 K HN 0.490 nan 8.250 nan 0.000 0.453 50 I N 0.118 120.612 120.570 -0.128 0.000 2.141 50 I HA -0.229 3.941 4.170 0.000 0.000 0.236 50 I C 2.229 178.332 176.117 -0.024 0.000 1.071 50 I CA 1.297 62.566 61.300 -0.052 0.000 1.345 50 I CB -1.119 36.866 38.000 -0.026 0.000 1.066 50 I HN 0.018 nan 8.210 nan 0.000 0.406 51 R N 0.824 121.321 120.500 -0.006 0.000 2.096 51 R HA -0.141 4.199 4.340 0.000 0.000 0.235 51 R C 1.681 177.988 176.300 0.012 0.000 1.127 51 R CA 1.806 57.912 56.100 0.011 0.000 0.968 51 R CB -1.291 29.024 30.300 0.026 0.000 0.861 51 R HN 0.292 nan 8.270 nan 0.000 0.440 52 D N 1.093 121.502 120.400 0.015 0.000 2.133 52 D HA -0.151 4.489 4.640 0.000 0.000 0.192 52 D C 1.918 178.220 176.300 0.005 0.000 1.001 52 D CA 1.205 55.219 54.000 0.024 0.000 0.844 52 D CB -0.102 40.716 40.800 0.030 0.000 0.944 52 D HN 0.162 nan 8.370 nan 0.000 0.447 53 L N 0.195 121.409 121.223 -0.014 0.000 2.072 53 L HA -0.124 4.216 4.340 0.000 0.000 0.205 53 L C 2.199 179.066 176.870 -0.005 0.000 1.079 53 L CA 1.116 55.947 54.840 -0.013 0.000 0.752 53 L CB -0.100 41.944 42.059 -0.024 0.000 0.906 53 L HN 0.050 nan 8.230 nan 0.000 0.436 54 K N -0.209 120.189 120.400 -0.002 0.000 2.026 54 K HA -0.187 4.133 4.320 0.000 0.000 0.208 54 K C 2.046 178.649 176.600 0.005 0.000 1.048 54 K CA 1.341 57.629 56.287 0.003 0.000 0.929 54 K CB -0.130 32.373 32.500 0.005 0.000 0.713 54 K HN 0.334 nan 8.250 nan 0.000 0.439 55 R N 0.725 121.230 120.500 0.008 0.000 2.189 55 R HA -0.083 4.257 4.340 0.000 0.000 0.218 55 R C 2.314 178.619 176.300 0.008 0.000 1.074 55 R CA 0.705 56.810 56.100 0.009 0.000 0.991 55 R CB -0.034 30.274 30.300 0.014 0.000 0.883 55 R HN 0.323 nan 8.270 nan 0.000 0.457 56 Q N 0.855 120.659 119.800 0.007 0.000 2.083 56 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 56 Q C 2.006 178.008 176.000 0.003 0.000 0.969 56 Q CA 1.077 56.884 55.803 0.005 0.000 0.838 56 Q CB 0.157 28.897 28.738 0.004 0.000 0.900 56 Q HN 0.326 nan 8.270 nan 0.000 0.436 57 I N 0.326 120.897 120.570 0.001 0.000 2.315 57 I HA -0.245 3.925 4.170 0.000 0.000 0.248 57 I C 2.318 178.436 176.117 0.002 0.000 1.117 57 I CA 0.862 62.162 61.300 0.000 0.000 1.404 57 I CB -0.376 37.624 38.000 -0.000 0.000 1.071 57 I HN 0.229 nan 8.210 nan 0.000 0.419 58 A N 0.781 123.603 122.820 0.003 0.000 1.873 58 A HA -0.193 4.127 4.320 0.000 0.000 0.215 58 A C 2.417 180.003 177.584 0.003 0.000 1.186 58 A CA 1.281 53.321 52.037 0.004 0.000 0.616 58 A CB -0.563 18.440 19.000 0.005 0.000 0.823 58 A HN 0.254 nan 8.150 nan 0.000 0.442 59 R N -0.525 119.977 120.500 0.004 0.000 2.096 59 R HA -0.135 4.205 4.340 0.000 0.000 0.240 59 R C 2.079 178.381 176.300 0.003 0.000 1.139 59 R CA 1.740 57.842 56.100 0.004 0.000 0.952 59 R CB -0.501 29.802 30.300 0.005 0.000 0.854 59 R HN 0.558 nan 8.270 nan 0.000 0.436 60 L N 0.233 121.457 121.223 0.002 0.000 2.027 60 L HA -0.196 4.144 4.340 0.000 0.000 0.206 60 L C 2.418 179.288 176.870 0.001 0.000 1.074 60 L CA 1.172 56.013 54.840 0.001 0.000 0.745 60 L CB -0.488 41.571 42.059 -0.000 0.000 0.898 60 L HN 0.234 nan 8.230 nan 0.000 0.433 61 L N -0.165 121.059 121.223 0.001 0.000 2.083 61 L HA -0.203 4.137 4.340 0.000 0.000 0.209 61 L C 2.876 179.747 176.870 0.001 0.000 1.083 61 L CA 1.956 56.797 54.840 0.001 0.000 0.752 61 L CB -0.777 41.282 42.059 0.001 0.000 0.899 61 L HN 0.472 nan 8.230 nan 0.000 0.433 62 T N -3.843 110.712 114.554 0.002 0.000 2.777 62 T HA -0.136 4.214 4.350 0.000 0.000 0.266 62 T C 1.795 176.496 174.700 0.002 0.000 1.040 62 T CA 1.238 63.340 62.100 0.002 0.000 1.141 62 T CB -0.760 68.109 68.868 0.002 0.000 0.868 62 T HN 0.085 nan 8.240 nan 0.000 0.444 63 V N 1.544 121.459 119.914 0.002 0.000 2.515 63 V HA -0.007 4.113 4.120 0.000 0.000 0.250 63 V C 2.619 178.714 176.094 0.001 0.000 1.058 63 V CA 1.248 63.549 62.300 0.001 0.000 1.064 63 V CB -0.754 31.069 31.823 0.001 0.000 0.675 63 V HN 0.475 nan 8.190 nan 0.000 0.461 64 L N -0.021 121.203 121.223 0.001 0.000 2.083 64 L HA -0.208 4.132 4.340 0.000 0.000 0.209 64 L C 2.255 179.125 176.870 0.000 0.000 1.083 64 L CA 2.070 56.910 54.840 0.000 0.000 0.752 64 L CB -0.381 41.678 42.059 -0.000 0.000 0.899 64 L HN 0.423 nan 8.230 nan 0.000 0.433 65 N N 0.150 118.850 118.700 0.001 0.000 2.058 65 N HA -0.273 4.467 4.740 0.000 0.000 0.191 65 N C 1.757 177.267 175.510 0.001 0.000 1.037 65 N CA 1.610 54.660 53.050 0.001 0.000 0.848 65 N CB -0.033 38.455 38.487 0.001 0.000 1.021 65 N HN 0.267 nan 8.380 nan 0.000 0.422 66 E N -0.147 120.053 120.200 0.001 0.000 2.171 66 E HA -0.252 4.098 4.350 0.000 0.000 0.197 66 E C 1.506 178.107 176.600 0.001 0.000 0.997 66 E CA 1.157 57.557 56.400 0.001 0.000 0.810 66 E CB 0.103 29.804 29.700 0.001 0.000 0.738 66 E HN 0.121 nan 8.360 nan 0.000 0.467 67 K N 0.202 120.602 120.400 0.001 0.000 2.031 67 K HA 0.000 4.320 4.320 0.000 0.000 0.205 67 K C 2.079 178.679 176.600 0.000 0.000 1.049 67 K CA 1.024 57.311 56.287 0.000 0.000 0.939 67 K CB 0.080 32.580 32.500 0.000 0.000 0.717 67 K HN -0.010 nan 8.250 nan 0.000 0.438 68 R N -0.011 120.489 120.500 0.000 0.000 2.115 68 R HA -0.049 4.291 4.340 0.000 0.000 0.226 68 R C 2.168 178.468 176.300 0.000 0.000 1.100 68 R CA 0.812 56.912 56.100 0.000 0.000 0.980 68 R CB -0.255 30.046 30.300 0.000 0.000 0.875 68 R HN 0.050 nan 8.270 nan 0.000 0.445 69 R N 1.727 122.227 120.500 0.001 0.000 2.171 69 R HA -0.212 4.128 4.340 0.000 0.000 0.232 69 R C 1.865 178.165 176.300 0.001 0.000 1.116 69 R CA 2.106 58.206 56.100 0.001 0.000 0.901 69 R CB -0.887 29.414 30.300 0.001 0.000 0.850 69 R HN 0.245 nan 8.270 nan 0.000 0.431 70 Q N -1.425 118.375 119.800 0.000 0.000 0.619 70 Q HA -0.178 4.162 4.340 0.000 0.000 0.889 70 Q C 1.019 177.019 176.000 0.000 0.000 0.861 70 Q CA 2.210 58.013 55.803 0.000 0.000 0.883 70 Q CB -0.182 28.556 28.738 0.000 0.000 0.966 70 Q HN 0.461 nan 8.270 nan 0.000 0.169 71 N N -1.994 116.707 118.700 0.000 0.000 2.995 71 N HA 0.166 4.906 4.740 0.000 0.000 0.254 71 N C -0.746 174.764 175.510 0.000 0.000 0.967 71 N CA 0.689 53.739 53.050 0.000 0.000 1.054 71 N CB -0.388 38.100 38.487 0.000 0.000 1.615 71 N HN 0.538 nan 8.380 nan 0.000 0.766 72 A N 0.000 122.820 122.820 0.000 0.000 2.254 72 A HA 0.000 4.320 4.320 0.000 0.000 0.244 72 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 72 A HN 0.000 nan 8.150 nan 0.000 0.486