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 3bpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKGLRRLVLD VLKPHEPKTI VFALKLSELE NVDGVNIHLS EIDQATENIK DATA SEQUENCE ITILGNNLDY EQIKGVIEDX GGVIHSVDEV VAGKIIVESV E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.006 0.000 1.165 1 L CA 0.000 54.844 54.840 0.006 0.000 0.813 1 L CB 0.000 42.062 42.059 0.006 0.000 0.961 2 K N 0.579 120.984 120.400 0.008 0.000 2.555 2 K HA 0.925 5.245 4.320 0.000 0.000 0.279 2 K C 0.145 176.751 176.600 0.010 0.000 0.986 2 K CA -0.321 55.970 56.287 0.008 0.000 0.880 2 K CB 2.741 35.245 32.500 0.007 0.000 1.474 2 K HN 0.399 nan 8.250 nan 0.000 0.433 3 G N 0.560 109.366 108.800 0.010 0.000 2.598 3 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 3 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 3 G C -0.656 174.253 174.900 0.015 0.000 1.302 3 G CA -0.277 44.831 45.100 0.013 0.000 0.903 3 G HN 0.585 nan 8.290 nan 0.000 0.575 4 L N 1.137 122.373 121.223 0.022 0.000 2.462 4 L HA 0.330 4.670 4.340 0.000 0.000 0.272 4 L C 1.871 178.757 176.870 0.027 0.000 1.166 4 L CA -0.242 54.614 54.840 0.027 0.000 0.880 4 L CB 0.548 42.633 42.059 0.045 0.000 1.142 4 L HN 0.603 nan 8.230 nan 0.000 0.473 5 R N 2.158 122.672 120.500 0.023 0.000 2.225 5 R HA 0.270 4.611 4.340 0.000 0.000 0.194 5 R C 0.454 176.769 176.300 0.025 0.000 0.949 5 R CA 0.098 56.211 56.100 0.021 0.000 1.088 5 R CB 0.702 31.011 30.300 0.015 0.000 1.106 5 R HN 0.553 nan 8.270 nan 0.000 0.566 6 R N 0.392 120.907 120.500 0.025 0.000 2.651 6 R HA 0.540 4.880 4.340 0.000 0.000 0.278 6 R C -1.593 174.729 176.300 0.036 0.000 1.010 6 R CA -0.445 55.672 56.100 0.029 0.000 0.896 6 R CB 1.627 31.939 30.300 0.021 0.000 1.211 6 R HN -0.088 nan 8.270 nan 0.000 0.456 7 L N 3.460 124.713 121.223 0.049 0.000 2.431 7 L HA 0.579 4.919 4.340 0.000 0.000 0.266 7 L C -1.127 175.779 176.870 0.061 0.000 0.978 7 L CA -1.144 53.734 54.840 0.063 0.000 0.822 7 L CB 2.556 44.680 42.059 0.108 0.000 1.310 7 L HN 0.321 nan 8.230 nan 0.000 0.409 8 V N 4.396 124.343 119.914 0.055 0.000 2.407 8 V HA 0.488 4.608 4.120 0.000 0.000 0.291 8 V C -0.246 175.888 176.094 0.068 0.000 1.018 8 V CA -0.389 61.943 62.300 0.053 0.000 0.842 8 V CB 1.761 33.605 31.823 0.035 0.000 0.996 8 V HN 0.484 nan 8.190 nan 0.000 0.426 9 L N 3.518 124.789 121.223 0.079 0.000 2.329 9 L HA 0.624 4.964 4.340 0.000 0.000 0.279 9 L C -0.517 176.396 176.870 0.071 0.000 1.014 9 L CA -0.614 54.281 54.840 0.091 0.000 0.814 9 L CB 2.081 44.209 42.059 0.115 0.000 1.257 9 L HN 0.521 nan 8.230 nan 0.000 0.424 10 D N 2.699 123.144 120.400 0.075 0.000 2.396 10 D HA 0.411 5.051 4.640 0.000 0.000 0.225 10 D C -0.994 175.321 176.300 0.025 0.000 1.121 10 D CA -0.131 53.903 54.000 0.057 0.000 0.853 10 D CB 1.337 42.189 40.800 0.087 0.000 1.043 10 D HN 0.089 nan 8.370 nan 0.000 0.500 11 V N 4.110 124.000 119.914 -0.039 0.000 2.628 11 V HA 0.466 4.586 4.120 0.000 0.000 0.306 11 V C -0.399 175.552 176.094 -0.237 0.000 1.045 11 V CA -1.016 61.219 62.300 -0.108 0.000 0.905 11 V CB 1.787 33.594 31.823 -0.026 0.000 0.997 11 V HN 0.499 nan 8.190 nan 0.000 0.436 12 L N 5.268 126.262 121.223 -0.382 0.000 2.341 12 L HA 0.790 5.130 4.340 0.000 0.000 0.278 12 L C -0.473 176.269 176.870 -0.213 0.000 1.005 12 L CA -0.108 54.505 54.840 -0.378 0.000 0.818 12 L CB 1.321 42.997 42.059 -0.639 0.000 1.259 12 L HN 0.853 nan 8.230 nan 0.000 0.418 13 K N 4.850 125.137 120.400 -0.189 0.000 2.532 13 K HA 0.720 5.040 4.320 0.000 0.000 0.265 13 K C -3.145 173.356 176.600 -0.164 0.000 0.948 13 K CA -1.711 54.496 56.287 -0.133 0.000 0.842 13 K CB 2.098 34.484 32.500 -0.190 0.000 1.392 13 K HN 0.285 nan 8.250 nan 0.000 0.436 14 P HA 0.059 nan 4.420 nan 0.000 0.274 14 P C 0.090 177.296 177.300 -0.156 0.000 1.246 14 P CA -0.222 62.768 63.100 -0.183 0.000 0.795 14 P CB 0.402 32.056 31.700 -0.078 0.000 1.006 15 H N -1.115 117.935 119.070 -0.032 0.000 2.466 15 H HA -0.080 4.476 4.556 0.000 0.000 0.297 15 H C 0.344 175.660 175.328 -0.020 0.000 1.113 15 H CA 1.498 57.523 56.048 -0.039 0.000 1.273 15 H CB -0.043 29.703 29.762 -0.027 0.000 1.371 15 H HN 0.475 nan 8.280 nan 0.000 0.528 16 E N 0.693 120.960 120.200 0.111 0.000 2.199 16 E HA 0.279 4.629 4.350 0.000 0.000 0.269 16 E C -2.063 174.619 176.600 0.137 0.000 0.899 16 E CA -2.148 54.316 56.400 0.105 0.000 0.772 16 E CB 2.072 31.824 29.700 0.086 0.000 1.155 16 E HN 0.081 nan 8.360 nan 0.000 0.408 17 P HA 0.211 nan 4.420 nan 0.000 0.282 17 P C -0.802 176.600 177.300 0.171 0.000 1.287 17 P CA -0.587 62.619 63.100 0.178 0.000 0.792 17 P CB 0.781 32.586 31.700 0.174 0.000 1.163 18 K N -0.335 120.137 120.400 0.120 0.000 2.258 18 K HA 0.091 4.411 4.320 0.000 0.000 0.264 18 K C 1.665 178.315 176.600 0.083 0.000 1.007 18 K CA 0.250 56.574 56.287 0.062 0.000 0.941 18 K CB -0.014 32.512 32.500 0.044 0.000 0.966 18 K HN 0.495 nan 8.250 nan 0.000 0.480 19 T N -0.514 114.014 114.554 -0.043 0.000 2.778 19 T HA -0.217 4.133 4.350 0.000 0.000 0.269 19 T C 1.806 176.559 174.700 0.087 0.000 1.050 19 T CA 1.108 63.165 62.100 -0.071 0.000 1.137 19 T CB -0.251 68.544 68.868 -0.121 0.000 0.860 19 T HN 0.572 nan 8.240 nan 0.000 0.468 20 I N 0.990 121.600 120.570 0.067 0.000 2.315 20 I HA -0.138 4.032 4.170 0.000 0.000 0.251 20 I C 2.263 178.441 176.117 0.102 0.000 1.125 20 I CA 1.081 62.423 61.300 0.069 0.000 1.392 20 I CB -0.040 37.987 38.000 0.044 0.000 1.065 20 I HN 0.160 nan 8.210 nan 0.000 0.424 21 V N -0.474 119.532 119.914 0.153 0.000 2.649 21 V HA -0.147 3.973 4.120 0.000 0.000 0.248 21 V C 2.080 178.267 176.094 0.155 0.000 1.054 21 V CA 1.104 63.485 62.300 0.135 0.000 1.073 21 V CB -0.734 31.164 31.823 0.125 0.000 0.699 21 V HN 0.255 nan 8.190 nan 0.000 0.463 22 F N 1.454 121.400 119.950 -0.006 0.000 2.051 22 F HA -0.119 4.408 4.527 0.000 0.000 0.296 22 F C 2.556 178.352 175.800 -0.005 0.000 1.122 22 F CA 1.563 59.558 58.000 -0.009 0.000 1.201 22 F CB -1.253 37.741 39.000 -0.010 0.000 0.978 22 F HN 0.091 nan 8.300 nan 0.000 0.472 23 A N -0.204 122.748 122.820 0.219 0.000 1.917 23 A HA -0.224 4.096 4.320 0.000 0.000 0.219 23 A C 2.153 179.778 177.584 0.068 0.000 1.182 23 A CA 1.931 54.038 52.037 0.116 0.000 0.633 23 A CB -1.236 17.817 19.000 0.088 0.000 0.819 23 A HN 0.373 nan 8.150 nan 0.000 0.448 24 L N -0.563 120.697 121.223 0.061 0.000 2.027 24 L HA -0.131 4.209 4.340 0.000 0.000 0.206 24 L C 2.191 179.064 176.870 0.006 0.000 1.074 24 L CA 2.126 56.984 54.840 0.030 0.000 0.745 24 L CB -0.454 41.623 42.059 0.029 0.000 0.898 24 L HN 0.190 nan 8.230 nan 0.000 0.433 25 K N -0.291 120.100 120.400 -0.016 0.000 2.001 25 K HA -0.074 4.247 4.320 0.000 0.000 0.208 25 K C 2.236 178.811 176.600 -0.042 0.000 1.048 25 K CA 1.541 57.798 56.287 -0.050 0.000 0.932 25 K CB -0.948 31.486 32.500 -0.110 0.000 0.715 25 K HN 0.343 nan 8.250 nan 0.000 0.437 26 L N 1.969 123.171 121.223 -0.035 0.000 2.043 26 L HA -0.212 4.128 4.340 0.000 0.000 0.212 26 L C 2.582 179.451 176.870 -0.003 0.000 1.075 26 L CA 1.736 56.565 54.840 -0.019 0.000 0.752 26 L CB -0.727 41.339 42.059 0.011 0.000 0.891 26 L HN 0.265 nan 8.230 nan 0.000 0.432 27 S N -0.936 114.769 115.700 0.008 0.000 2.469 27 S HA -0.193 4.277 4.470 0.000 0.000 0.238 27 S C 1.521 176.123 174.600 0.002 0.000 0.998 27 S CA 1.079 59.285 58.200 0.011 0.000 0.957 27 S CB -0.287 62.923 63.200 0.017 0.000 0.764 27 S HN 0.506 nan 8.310 nan 0.000 0.514 28 E N 0.400 120.597 120.200 -0.006 0.000 2.479 28 E HA 0.289 4.639 4.350 0.000 0.000 0.193 28 E C -0.164 176.428 176.600 -0.013 0.000 1.049 28 E CA -0.278 56.117 56.400 -0.009 0.000 0.870 28 E CB 0.087 29.779 29.700 -0.014 0.000 0.944 28 E HN 0.572 nan 8.360 nan 0.000 0.492 29 L N 1.545 122.760 121.223 -0.014 0.000 2.452 29 L HA 0.017 4.357 4.340 0.000 0.000 0.267 29 L C 1.745 178.610 176.870 -0.007 0.000 1.188 29 L CA -0.414 54.417 54.840 -0.015 0.000 0.821 29 L CB 0.547 42.595 42.059 -0.018 0.000 1.102 29 L HN 0.067 nan 8.230 nan 0.000 0.470 30 E N 2.323 122.518 120.200 -0.008 0.000 2.103 30 E HA -0.276 4.074 4.350 0.000 0.000 0.229 30 E C 0.946 177.547 176.600 0.001 0.000 1.061 30 E CA 2.365 58.763 56.400 -0.003 0.000 0.916 30 E CB -0.399 29.299 29.700 -0.003 0.000 0.806 30 E HN 0.764 nan 8.360 nan 0.000 0.489 31 N N 0.279 118.981 118.700 0.004 0.000 2.389 31 N HA 0.094 4.834 4.740 0.000 0.000 0.237 31 N C -0.582 174.934 175.510 0.011 0.000 1.148 31 N CA -0.007 53.048 53.050 0.008 0.000 0.854 31 N CB 0.355 38.848 38.487 0.011 0.000 1.115 31 N HN -0.142 nan 8.380 nan 0.000 0.492 32 V N 0.359 120.278 119.914 0.009 0.000 2.398 32 V HA 0.183 4.303 4.120 0.000 0.000 0.286 32 V C 0.293 176.394 176.094 0.012 0.000 1.026 32 V CA -0.628 61.679 62.300 0.012 0.000 0.868 32 V CB 1.879 33.709 31.823 0.011 0.000 0.982 32 V HN 0.153 nan 8.190 nan 0.000 0.443 33 D N 3.019 123.427 120.400 0.014 0.000 2.301 33 D HA 0.249 4.889 4.640 0.000 0.000 0.206 33 D C 0.777 177.085 176.300 0.014 0.000 0.979 33 D CA 1.145 55.152 54.000 0.012 0.000 0.874 33 D CB 1.221 42.029 40.800 0.012 0.000 0.968 33 D HN 0.737 nan 8.370 nan 0.000 0.510 34 G N -0.544 108.266 108.800 0.018 0.000 2.547 34 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 34 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 34 G C -1.852 173.064 174.900 0.026 0.000 1.471 34 G CA -0.477 44.636 45.100 0.020 0.000 0.798 34 G HN -0.075 nan 8.290 nan 0.000 0.504 35 V N 1.279 121.212 119.914 0.031 0.000 2.733 35 V HA 0.561 4.681 4.120 0.000 0.000 0.306 35 V C -0.933 175.188 176.094 0.044 0.000 1.084 35 V CA -1.158 61.167 62.300 0.040 0.000 0.905 35 V CB 2.002 33.853 31.823 0.047 0.000 1.010 35 V HN 0.759 nan 8.190 nan 0.000 0.424 36 N N 4.750 123.478 118.700 0.048 0.000 2.443 36 N HA 0.534 5.274 4.740 0.000 0.000 0.269 36 N C -1.353 174.197 175.510 0.067 0.000 0.985 36 N CA -0.328 52.753 53.050 0.052 0.000 0.921 36 N CB 1.560 40.072 38.487 0.042 0.000 1.195 36 N HN 0.680 nan 8.380 nan 0.000 0.492 37 I N 2.963 123.574 120.570 0.069 0.000 2.362 37 I HA 0.156 4.326 4.170 0.000 0.000 0.289 37 I C -0.427 175.740 176.117 0.084 0.000 0.994 37 I CA -0.794 60.545 61.300 0.065 0.000 1.158 37 I CB 1.093 39.115 38.000 0.037 0.000 1.315 37 I HN 0.519 nan 8.210 nan 0.000 0.451 38 H N 6.432 125.495 119.070 -0.012 0.000 2.459 38 H HA 0.442 4.998 4.556 0.000 0.000 0.332 38 H C -1.170 174.140 175.328 -0.029 0.000 1.094 38 H CA -0.681 55.358 56.048 -0.015 0.000 1.224 38 H CB 1.641 31.399 29.762 -0.007 0.000 1.449 38 H HN 0.429 nan 8.280 nan 0.000 0.484 39 L N 4.610 125.496 121.223 -0.563 0.000 2.283 39 L HA 0.263 4.603 4.340 0.000 0.000 0.287 39 L C 0.473 177.037 176.870 -0.510 0.000 1.073 39 L CA 0.652 55.245 54.840 -0.411 0.000 0.822 39 L CB 0.547 42.443 42.059 -0.273 0.000 1.186 39 L HN 0.796 nan 8.230 nan 0.000 0.436 40 S N 3.280 118.837 115.700 -0.239 0.000 2.325 40 S HA 0.072 4.542 4.470 0.000 0.000 0.214 40 S C 0.357 174.910 174.600 -0.078 0.000 1.031 40 S CA 0.717 58.856 58.200 -0.101 0.000 0.972 40 S CB -0.022 63.174 63.200 -0.007 0.000 0.908 40 S HN 0.770 nan 8.310 nan 0.000 0.453 41 E N -0.358 119.802 120.200 -0.067 0.000 2.375 41 E HA 0.469 4.819 4.350 0.000 0.000 0.280 41 E C -1.745 174.834 176.600 -0.036 0.000 0.972 41 E CA -0.566 55.810 56.400 -0.041 0.000 0.782 41 E CB 1.659 31.350 29.700 -0.016 0.000 1.229 41 E HN 0.318 nan 8.360 nan 0.000 0.439 42 I N 2.649 123.211 120.570 -0.013 0.000 2.433 42 I HA 0.516 4.686 4.170 0.000 0.000 0.292 42 I C -0.980 175.170 176.117 0.055 0.000 1.001 42 I CA -0.495 60.822 61.300 0.029 0.000 1.119 42 I CB 1.398 39.423 38.000 0.043 0.000 1.289 42 I HN 0.516 nan 8.210 nan 0.000 0.438 43 D N 4.774 125.222 120.400 0.080 0.000 2.595 43 D HA 0.106 4.746 4.640 0.000 0.000 0.268 43 D C 0.762 177.149 176.300 0.144 0.000 1.181 43 D CA -0.235 53.807 54.000 0.070 0.000 1.085 43 D CB 0.834 41.646 40.800 0.020 0.000 1.186 43 D HN 0.753 nan 8.370 nan 0.000 0.621 44 Q N -0.220 119.638 119.800 0.096 0.000 2.124 44 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 44 Q C 0.918 177.065 176.000 0.246 0.000 0.977 44 Q CA 1.820 57.699 55.803 0.126 0.000 0.850 44 Q CB 0.074 28.849 28.738 0.062 0.000 0.901 44 Q HN 0.302 nan 8.270 nan 0.000 0.429 45 A N 0.015 122.887 122.820 0.086 0.000 2.600 45 A HA 0.267 4.587 4.320 0.000 0.000 0.252 45 A C 0.554 177.731 177.584 -0.679 0.000 1.200 45 A CA 0.346 52.317 52.037 -0.109 0.000 0.981 45 A CB 0.839 19.811 19.000 -0.047 0.000 1.207 45 A HN 0.491 nan 8.150 nan 0.000 0.577 46 T N -1.818 112.418 114.554 -0.532 0.000 2.716 46 T HA 0.708 5.058 4.350 0.000 0.000 0.286 46 T C -1.108 173.439 174.700 -0.256 0.000 1.052 46 T CA -0.251 61.570 62.100 -0.464 0.000 1.024 46 T CB 1.643 70.380 68.868 -0.218 0.000 1.349 46 T HN 0.488 nan 8.240 nan 0.000 0.525 47 E N 0.088 120.180 120.200 -0.181 0.000 2.363 47 E HA 0.360 4.710 4.350 0.000 0.000 0.281 47 E C -1.721 174.800 176.600 -0.133 0.000 0.953 47 E CA -1.111 55.227 56.400 -0.102 0.000 0.778 47 E CB 1.283 30.948 29.700 -0.058 0.000 1.220 47 E HN 0.511 nan 8.360 nan 0.000 0.431 48 N N 2.722 121.361 118.700 -0.101 0.000 2.426 48 N HA 0.445 5.185 4.740 0.000 0.000 0.275 48 N C -0.249 175.198 175.510 -0.105 0.000 1.019 48 N CA -0.302 52.687 53.050 -0.101 0.000 0.941 48 N CB 1.630 40.087 38.487 -0.050 0.000 1.123 48 N HN 0.505 nan 8.380 nan 0.000 0.486 49 I N -1.956 118.547 120.570 -0.112 0.000 2.892 49 I HA 0.604 4.774 4.170 0.000 0.000 0.306 49 I C -0.577 175.528 176.117 -0.020 0.000 1.078 49 I CA -1.109 60.136 61.300 -0.092 0.000 1.032 49 I CB 2.188 40.095 38.000 -0.154 0.000 1.229 49 I HN -0.023 nan 8.210 nan 0.000 0.435 50 K N 4.638 125.061 120.400 0.038 0.000 2.367 50 K HA 0.613 4.933 4.320 0.000 0.000 0.263 50 K C -1.242 175.404 176.600 0.077 0.000 1.000 50 K CA -0.361 55.974 56.287 0.081 0.000 0.891 50 K CB 0.963 33.550 32.500 0.146 0.000 1.117 50 K HN 0.635 nan 8.250 nan 0.000 0.443 51 I N 3.512 124.121 120.570 0.066 0.000 2.321 51 I HA 0.253 4.423 4.170 0.000 0.000 0.291 51 I C -0.279 175.879 176.117 0.068 0.000 0.998 51 I CA -0.569 60.775 61.300 0.073 0.000 1.227 51 I CB 1.868 39.921 38.000 0.088 0.000 1.368 51 I HN 0.447 nan 8.210 nan 0.000 0.466 52 T N 7.515 122.105 114.554 0.060 0.000 2.772 52 T HA 0.558 4.908 4.350 0.000 0.000 0.288 52 T C -0.095 174.634 174.700 0.048 0.000 0.994 52 T CA -0.284 61.845 62.100 0.048 0.000 0.951 52 T CB 0.714 69.602 68.868 0.034 0.000 0.933 52 T HN 0.282 nan 8.240 nan 0.000 0.447 53 I N 4.329 124.929 120.570 0.050 0.000 2.355 53 I HA 0.421 4.591 4.170 0.000 0.000 0.288 53 I C -0.724 175.417 176.117 0.039 0.000 0.999 53 I CA -0.952 60.376 61.300 0.046 0.000 1.163 53 I CB 1.526 39.558 38.000 0.054 0.000 1.316 53 I HN 0.320 nan 8.210 nan 0.000 0.454 54 L N 6.583 127.824 121.223 0.031 0.000 2.325 54 L HA 0.982 5.322 4.340 0.000 0.000 0.278 54 L C 0.082 176.966 176.870 0.023 0.000 1.023 54 L CA 0.390 55.245 54.840 0.025 0.000 0.811 54 L CB 1.573 43.645 42.059 0.020 0.000 1.249 54 L HN 0.741 nan 8.230 nan 0.000 0.431 55 G N 3.197 112.010 108.800 0.021 0.000 2.393 55 G HA2 0.155 4.115 3.960 0.000 0.000 0.264 55 G HA3 0.155 4.115 3.960 0.000 0.000 0.264 55 G C -1.916 172.995 174.900 0.017 0.000 1.221 55 G CA -0.680 44.431 45.100 0.019 0.000 0.912 55 G HN 0.774 nan 8.290 nan 0.000 0.483 56 N N -0.062 118.648 118.700 0.017 0.000 2.371 56 N HA 0.377 5.117 4.740 0.000 0.000 0.291 56 N C -0.261 175.259 175.510 0.017 0.000 1.053 56 N CA -0.423 52.636 53.050 0.015 0.000 0.870 56 N CB 1.200 39.694 38.487 0.011 0.000 1.503 56 N HN 0.634 nan 8.380 nan 0.000 0.485 57 N N 2.551 121.262 118.700 0.018 0.000 2.667 57 N HA -0.177 4.563 4.740 0.000 0.000 0.263 57 N C -1.313 174.212 175.510 0.026 0.000 1.038 57 N CA 0.490 53.553 53.050 0.021 0.000 0.749 57 N CB -0.851 37.645 38.487 0.016 0.000 0.892 57 N HN 0.515 nan 8.380 nan 0.000 0.546 58 L N 0.073 121.317 121.223 0.035 0.000 2.439 58 L HA 0.215 4.555 4.340 0.000 0.000 0.269 58 L C 0.834 177.740 176.870 0.060 0.000 1.179 58 L CA -0.285 54.582 54.840 0.045 0.000 0.828 58 L CB 0.463 42.556 42.059 0.057 0.000 1.106 58 L HN 0.288 nan 8.230 nan 0.000 0.467 59 D N 0.763 121.194 120.400 0.051 0.000 2.373 59 D HA 0.037 4.677 4.640 0.000 0.000 0.227 59 D C 0.371 176.715 176.300 0.074 0.000 1.091 59 D CA -0.251 53.784 54.000 0.058 0.000 0.840 59 D CB 0.854 41.668 40.800 0.023 0.000 1.060 59 D HN 0.383 nan 8.370 nan 0.000 0.502 60 Y N 4.054 124.357 120.300 0.006 0.000 2.200 60 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 60 Y C 1.681 177.585 175.900 0.006 0.000 1.137 60 Y CA 1.501 59.605 58.100 0.008 0.000 1.163 60 Y CB 0.369 38.835 38.460 0.010 0.000 0.988 60 Y HN 0.408 nan 8.280 nan 0.000 0.518 61 E N 0.336 120.517 120.200 -0.032 0.000 2.110 61 E HA -0.267 4.083 4.350 0.000 0.000 0.193 61 E C 2.132 178.649 176.600 -0.138 0.000 0.988 61 E CA 1.391 57.728 56.400 -0.104 0.000 0.804 61 E CB -0.410 29.291 29.700 0.002 0.000 0.745 61 E HN 0.702 nan 8.360 nan 0.000 0.458 62 Q N 0.421 120.166 119.800 -0.091 0.000 2.016 62 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 62 Q C 2.357 178.284 176.000 -0.122 0.000 0.978 62 Q CA 1.174 56.927 55.803 -0.083 0.000 0.833 62 Q CB -0.122 28.587 28.738 -0.047 0.000 0.895 62 Q HN 0.238 nan 8.270 nan 0.000 0.427 63 I N 0.921 121.405 120.570 -0.143 0.000 2.163 63 I HA -0.318 3.852 4.170 0.000 0.000 0.243 63 I C 2.653 178.641 176.117 -0.215 0.000 1.085 63 I CA 1.606 62.815 61.300 -0.152 0.000 1.347 63 I CB -0.377 37.550 38.000 -0.121 0.000 1.044 63 I HN 0.274 nan 8.210 nan 0.000 0.408 64 K N 1.113 121.290 120.400 -0.372 0.000 2.147 64 K HA -0.154 4.166 4.320 0.000 0.000 0.205 64 K C 2.077 178.561 176.600 -0.193 0.000 1.049 64 K CA 1.551 57.624 56.287 -0.357 0.000 0.936 64 K CB -0.303 31.853 32.500 -0.573 0.000 0.722 64 K HN 0.388 nan 8.250 nan 0.000 0.446 65 G N 0.368 109.068 108.800 -0.167 0.000 2.404 65 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 65 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 65 G C 1.445 176.276 174.900 -0.115 0.000 1.174 65 G CA 0.812 45.844 45.100 -0.113 0.000 0.780 65 G HN 0.191 nan 8.290 nan 0.000 0.537 66 V N 1.216 121.053 119.914 -0.128 0.000 2.469 66 V HA -0.159 3.962 4.120 0.000 0.000 0.251 66 V C 2.735 178.709 176.094 -0.201 0.000 1.064 66 V CA 1.411 63.621 62.300 -0.150 0.000 1.066 66 V CB -0.357 31.383 31.823 -0.138 0.000 0.667 66 V HN 0.397 nan 8.190 nan 0.000 0.461 67 I N -0.295 120.179 120.570 -0.160 0.000 2.233 67 I HA -0.178 3.992 4.170 0.000 0.000 0.243 67 I C 2.509 178.572 176.117 -0.090 0.000 1.093 67 I CA 1.484 62.707 61.300 -0.129 0.000 1.380 67 I CB -0.338 37.649 38.000 -0.022 0.000 1.067 67 I HN 0.327 nan 8.210 nan 0.000 0.413 68 E N 0.526 120.684 120.200 -0.070 0.000 2.107 68 E HA -0.115 4.235 4.350 0.000 0.000 0.191 68 E C 0.420 176.986 176.600 -0.055 0.000 0.982 68 E CA 0.583 56.961 56.400 -0.038 0.000 0.809 68 E CB 0.047 29.728 29.700 -0.032 0.000 0.756 68 E HN 0.420 nan 8.360 nan 0.000 0.459 72 G N -0.215 108.712 108.800 0.211 0.000 2.562 72 G HA2 0.590 4.550 3.960 0.000 0.000 0.275 72 G HA3 0.590 4.550 3.960 0.000 0.000 0.275 72 G C -0.777 174.175 174.900 0.088 0.000 1.196 72 G CA 0.096 45.308 45.100 0.187 0.000 0.908 72 G HN 1.037 nan 8.290 nan 0.000 0.524 73 V N 0.835 120.770 119.914 0.035 0.000 2.841 73 V HA 0.551 4.671 4.120 0.000 0.000 0.310 73 V C -0.537 175.577 176.094 0.034 0.000 1.090 73 V CA -1.086 61.241 62.300 0.045 0.000 0.930 73 V CB 1.879 33.752 31.823 0.083 0.000 1.014 73 V HN 0.614 nan 8.190 nan 0.000 0.425 74 I N 6.311 126.937 120.570 0.093 0.000 2.322 74 I HA 0.310 4.480 4.170 0.000 0.000 0.292 74 I C 1.136 177.383 176.117 0.217 0.000 1.060 74 I CA -0.042 61.334 61.300 0.126 0.000 1.309 74 I CB 0.633 38.728 38.000 0.158 0.000 1.415 74 I HN 0.797 nan 8.210 nan 0.000 0.492 75 H N 3.684 122.789 119.070 0.057 0.000 2.470 75 H HA 0.021 4.577 4.556 0.000 0.000 0.289 75 H C 0.493 175.848 175.328 0.046 0.000 1.033 75 H CA 0.324 56.398 56.048 0.043 0.000 1.331 75 H CB 0.537 30.316 29.762 0.029 0.000 1.414 75 H HN 0.697 nan 8.280 nan 0.000 0.545 76 S N -0.634 115.176 115.700 0.183 0.000 2.586 76 S HA 0.191 4.661 4.470 0.000 0.000 0.277 76 S C -1.235 173.423 174.600 0.097 0.000 1.131 76 S CA -1.115 57.152 58.200 0.112 0.000 0.848 76 S CB 1.487 64.737 63.200 0.083 0.000 1.091 76 S HN -0.092 nan 8.310 nan 0.000 0.453 77 V N 2.975 122.924 119.914 0.058 0.000 2.334 77 V HA 0.304 4.424 4.120 0.000 0.000 0.267 77 V C 0.153 176.261 176.094 0.024 0.000 1.040 77 V CA -0.234 62.089 62.300 0.039 0.000 0.866 77 V CB 0.701 32.502 31.823 -0.037 0.000 1.019 77 V HN 0.957 nan 8.190 nan 0.000 0.468 78 D N 2.799 123.221 120.400 0.036 0.000 2.194 78 D HA 0.025 4.665 4.640 0.000 0.000 0.204 78 D C 0.850 177.158 176.300 0.013 0.000 0.964 78 D CA 1.024 55.039 54.000 0.025 0.000 0.846 78 D CB 0.613 41.432 40.800 0.032 0.000 0.962 78 D HN 0.733 nan 8.370 nan 0.000 0.490 79 E N -0.393 119.815 120.200 0.013 0.000 2.372 79 E HA 0.419 4.770 4.350 0.000 0.000 0.279 79 E C -1.901 174.701 176.600 0.004 0.000 0.946 79 E CA -0.569 55.834 56.400 0.005 0.000 0.769 79 E CB 2.178 31.882 29.700 0.007 0.000 1.230 79 E HN -0.284 nan 8.360 nan 0.000 0.442 80 V N 2.945 122.856 119.914 -0.006 0.000 2.623 80 V HA 0.438 4.558 4.120 0.000 0.000 0.304 80 V C -0.762 175.330 176.094 -0.005 0.000 1.054 80 V CA -0.812 61.483 62.300 -0.009 0.000 0.882 80 V CB 1.783 33.587 31.823 -0.032 0.000 1.002 80 V HN 0.508 nan 8.190 nan 0.000 0.424 81 V N 3.659 123.575 119.914 0.003 0.000 2.444 81 V HA 0.911 5.031 4.120 0.000 0.000 0.294 81 V C 0.211 176.308 176.094 0.004 0.000 1.022 81 V CA -0.232 62.070 62.300 0.003 0.000 0.850 81 V CB 1.662 33.489 31.823 0.006 0.000 0.992 81 V HN 1.075 nan 8.190 nan 0.000 0.426 82 A N 3.470 126.290 122.820 0.001 0.000 2.423 82 A HA 1.067 5.388 4.320 0.000 0.000 0.304 82 A C 0.199 177.784 177.584 0.002 0.000 1.104 82 A CA -0.008 52.030 52.037 0.002 0.000 0.757 82 A CB 1.874 20.872 19.000 -0.002 0.000 1.313 82 A HN 2.079 nan 8.150 nan 0.000 0.423 83 G N 0.356 109.158 108.800 0.004 0.000 2.409 83 G HA2 -0.044 3.916 3.960 0.000 0.000 0.421 83 G HA3 -0.044 3.916 3.960 0.000 0.000 0.421 83 G C 0.150 175.053 174.900 0.004 0.000 1.259 83 G CA 0.024 45.126 45.100 0.003 0.000 1.011 83 G HN 0.822 nan 8.290 nan 0.000 0.497 84 K N -0.670 119.732 120.400 0.003 0.000 2.314 84 K HA 0.319 4.640 4.320 0.000 0.000 0.198 84 K C 0.923 177.525 176.600 0.004 0.000 1.045 84 K CA 0.709 56.998 56.287 0.004 0.000 0.988 84 K CB 0.845 33.347 32.500 0.003 0.000 0.783 84 K HN 0.411 nan 8.250 nan 0.000 0.484 85 I N 2.516 123.088 120.570 0.003 0.000 2.406 85 I HA 0.173 4.343 4.170 0.000 0.000 0.290 85 I C -0.311 175.808 176.117 0.003 0.000 0.999 85 I CA -1.077 60.225 61.300 0.003 0.000 1.124 85 I CB 1.966 39.967 38.000 0.002 0.000 1.289 85 I HN -0.101 nan 8.210 nan 0.000 0.441 86 I N 7.318 127.890 120.570 0.004 0.000 2.576 86 I HA 0.028 4.198 4.170 0.000 0.000 0.288 86 I C 0.148 176.267 176.117 0.002 0.000 1.126 86 I CA 0.364 61.666 61.300 0.004 0.000 1.362 86 I CB 0.060 38.063 38.000 0.005 0.000 1.419 86 I HN 0.135 nan 8.210 nan 0.000 0.533 87 V N 7.422 127.337 119.914 0.001 0.000 2.394 87 V HA 0.272 4.392 4.120 0.000 0.000 0.282 87 V C 0.512 176.606 176.094 -0.000 0.000 1.031 87 V CA -0.877 61.423 62.300 0.000 0.000 0.881 87 V CB 1.631 33.453 31.823 -0.001 0.000 0.982 87 V HN 0.563 nan 8.190 nan 0.000 0.451 88 E N 1.865 122.064 120.200 -0.001 0.000 2.319 88 E HA 0.294 4.644 4.350 0.000 0.000 0.268 88 E C 0.041 176.639 176.600 -0.003 0.000 1.050 88 E CA -0.258 56.141 56.400 -0.002 0.000 0.878 88 E CB 1.622 31.321 29.700 -0.003 0.000 1.066 88 E HN 0.564 nan 8.360 nan 0.000 0.406 89 S N 0.674 116.372 115.700 -0.003 0.000 2.549 89 S HA 0.111 4.581 4.470 0.000 0.000 0.283 89 S C -0.173 174.425 174.600 -0.004 0.000 1.320 89 S CA -0.588 57.610 58.200 -0.004 0.000 1.058 89 S CB 0.311 63.509 63.200 -0.004 0.000 0.882 89 S HN 0.248 nan 8.310 nan 0.000 0.498 90 V N 4.545 124.457 119.914 -0.003 0.000 2.408 90 V HA 0.461 4.581 4.120 0.000 0.000 0.267 90 V C 0.966 177.058 176.094 -0.003 0.000 1.047 90 V CA -0.082 62.216 62.300 -0.003 0.000 0.937 90 V CB 0.225 32.046 31.823 -0.003 0.000 0.999 90 V HN 1.048 nan 8.190 nan 0.000 0.472 91 E N 0.000 120.198 120.200 -0.004 0.000 2.725 91 E HA 0.000 4.350 4.350 0.000 0.000 0.291 91 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 91 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440