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 1loj_1_D DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGK 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.511 175.510 0.002 0.000 0.000 10 N CA 0.000 53.051 53.050 0.002 0.000 0.000 10 N CB 0.000 38.489 38.487 0.003 0.000 0.000 11 V N 0.459 120.374 119.914 0.002 0.000 2.532 11 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 11 V C 0.384 176.480 176.094 0.003 0.000 1.041 11 V CA -0.570 61.731 62.300 0.001 0.000 0.926 11 V CB 1.638 33.460 31.823 -0.002 0.000 0.992 11 V HN 0.334 nan 8.190 nan 0.000 0.457 12 Q N 3.074 122.877 119.800 0.005 0.000 2.354 12 Q HA 0.473 4.813 4.340 -0.000 0.000 0.244 12 Q C -0.170 175.833 176.000 0.005 0.000 0.969 12 Q CA -0.748 55.060 55.803 0.009 0.000 0.885 12 Q CB 0.750 29.496 28.738 0.014 0.000 1.241 12 Q HN 0.622 nan 8.270 nan 0.000 0.461 13 R N 1.509 122.015 120.500 0.009 0.000 2.784 13 R HA 0.017 4.357 4.340 -0.000 0.000 0.266 13 R C -1.655 174.644 176.300 -0.001 0.000 1.044 13 R CA -1.542 54.561 56.100 0.005 0.000 1.151 13 R CB -0.554 29.753 30.300 0.010 0.000 1.037 13 R HN 0.519 nan 8.270 nan 0.000 0.478 14 P HA -0.173 nan 4.420 nan 0.000 0.215 14 P C 1.236 178.505 177.300 -0.053 0.000 1.163 14 P CA 1.186 64.268 63.100 -0.030 0.000 0.894 14 P CB 0.144 31.828 31.700 -0.027 0.000 0.791 15 L N -0.826 120.379 121.223 -0.029 0.000 2.275 15 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 15 L C 1.577 178.479 176.870 0.053 0.000 1.119 15 L CA 1.805 56.627 54.840 -0.029 0.000 0.790 15 L CB -1.329 40.767 42.059 0.060 0.000 0.919 15 L HN 0.068 nan 8.230 nan 0.000 0.443 16 D N 0.008 120.443 120.400 0.057 0.000 2.183 16 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 16 D C 2.222 178.556 176.300 0.057 0.000 0.962 16 D CA 1.163 55.217 54.000 0.090 0.000 0.849 16 D CB 0.352 41.187 40.800 0.059 0.000 0.978 16 D HN 0.186 nan 8.370 nan 0.000 0.488 17 A N 0.945 123.769 122.820 0.006 0.000 1.969 17 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 17 A C 2.105 179.665 177.584 -0.041 0.000 1.169 17 A CA 0.727 52.758 52.037 -0.010 0.000 0.635 17 A CB -0.554 18.433 19.000 -0.023 0.000 0.810 17 A HN 0.218 nan 8.150 nan 0.000 0.445 18 L N 0.320 121.465 121.223 -0.129 0.000 2.131 18 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 18 L C 2.296 179.092 176.870 -0.124 0.000 1.092 18 L CA 2.034 56.706 54.840 -0.280 0.000 0.759 18 L CB -1.001 40.632 42.059 -0.709 0.000 0.903 18 L HN 0.299 nan 8.230 nan 0.000 0.435 19 G N -0.689 108.181 108.800 0.118 0.000 2.479 19 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 19 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 19 G C 1.367 176.362 174.900 0.160 0.000 1.115 19 G CA 0.819 46.117 45.100 0.330 0.000 0.757 19 G HN 0.492 nan 8.290 nan 0.000 0.560 20 N N 0.869 119.616 118.700 0.079 0.000 2.309 20 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 20 N C 2.039 177.578 175.510 0.048 0.000 1.018 20 N CA 0.936 54.016 53.050 0.051 0.000 0.876 20 N CB -0.131 38.371 38.487 0.026 0.000 0.972 20 N HN 0.194 nan 8.380 nan 0.000 0.434 21 S N 0.371 116.099 115.700 0.045 0.000 2.593 21 S HA 0.195 4.665 4.470 -0.000 0.000 0.217 21 S C 0.768 175.410 174.600 0.069 0.000 0.966 21 S CA -0.269 57.956 58.200 0.041 0.000 0.914 21 S CB 0.152 63.360 63.200 0.014 0.000 0.776 21 S HN 0.232 nan 8.310 nan 0.000 0.523 22 L N 2.754 124.041 121.223 0.106 0.000 2.525 22 L HA 0.027 4.367 4.340 -0.000 0.000 0.278 22 L C 0.509 177.419 176.870 0.067 0.000 1.218 22 L CA -0.027 54.880 54.840 0.111 0.000 0.878 22 L CB -0.022 42.109 42.059 0.120 0.000 1.127 22 L HN 0.299 nan 8.230 nan 0.000 0.492 23 N N 0.469 119.204 118.700 0.058 0.000 2.800 23 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 23 N C -0.350 175.182 175.510 0.037 0.000 1.078 23 N CA 0.990 54.065 53.050 0.041 0.000 0.804 23 N CB -0.841 37.666 38.487 0.032 0.000 1.135 23 N HN 0.547 nan 8.380 nan 0.000 0.565 24 S N 0.317 116.041 115.700 0.041 0.000 2.607 24 S HA 0.599 5.069 4.470 -0.000 0.000 0.303 24 S C -2.339 172.282 174.600 0.036 0.000 1.086 24 S CA -0.999 57.221 58.200 0.034 0.000 0.995 24 S CB 2.667 65.886 63.200 0.032 0.000 1.084 24 S HN -0.012 nan 8.310 nan 0.000 0.507 25 P HA 0.310 nan 4.420 nan 0.000 0.276 25 P C -0.889 176.434 177.300 0.040 0.000 1.230 25 P CA -0.229 62.893 63.100 0.036 0.000 0.776 25 P CB 0.720 32.439 31.700 0.032 0.000 0.888 26 V N 1.144 121.086 119.914 0.048 0.000 3.181 26 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 26 V C -0.691 175.446 176.094 0.070 0.000 1.214 26 V CA -1.218 61.114 62.300 0.054 0.000 1.053 26 V CB 2.195 34.046 31.823 0.046 0.000 1.069 26 V HN 0.303 nan 8.190 nan 0.000 0.441 27 I N 2.584 123.207 120.570 0.088 0.000 2.436 27 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 27 I C -1.211 174.968 176.117 0.102 0.000 1.010 27 I CA -0.584 60.779 61.300 0.105 0.000 1.098 27 I CB 1.974 40.053 38.000 0.131 0.000 1.266 27 I HN 0.428 nan 8.210 nan 0.000 0.434 28 I N 5.761 126.380 120.570 0.082 0.000 2.382 28 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 28 I C -0.158 175.934 176.117 -0.043 0.000 1.002 28 I CA -0.949 60.368 61.300 0.027 0.000 1.135 28 I CB 1.258 39.302 38.000 0.074 0.000 1.288 28 I HN 0.445 nan 8.210 nan 0.000 0.448 29 K N 7.072 127.272 120.400 -0.332 0.000 2.213 29 K HA 0.651 4.971 4.320 -0.000 0.000 0.270 29 K C -1.003 175.438 176.600 -0.264 0.000 1.002 29 K CA -0.254 55.773 56.287 -0.433 0.000 0.868 29 K CB 0.909 32.759 32.500 -1.084 0.000 1.093 29 K HN 0.529 nan 8.250 nan 0.000 0.454 30 L N 3.256 124.422 121.223 -0.095 0.000 2.358 30 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 30 L C 0.330 177.177 176.870 -0.038 0.000 1.032 30 L CA -1.270 53.553 54.840 -0.027 0.000 0.805 30 L CB 1.245 43.352 42.059 0.081 0.000 1.253 30 L HN 0.550 nan 8.230 nan 0.000 0.452 31 K N 0.393 120.784 120.400 -0.016 0.000 2.436 31 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 31 K C 0.806 177.404 176.600 -0.002 0.000 0.999 31 K CA 0.938 57.220 56.287 -0.008 0.000 0.980 31 K CB 0.447 32.948 32.500 0.001 0.000 0.919 31 K HN 0.862 nan 8.250 nan 0.000 0.484 32 G N 2.028 110.826 108.800 -0.003 0.000 4.677 32 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 32 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 32 G C 0.408 175.300 174.900 -0.012 0.000 1.506 32 G CA 0.559 45.657 45.100 -0.003 0.000 1.016 32 G HN 0.724 nan 8.290 nan 0.000 0.653 33 D N -1.206 119.181 120.400 -0.022 0.000 4.120 33 D HA 0.008 4.648 4.640 -0.000 0.000 0.323 33 D C 0.776 177.036 176.300 -0.067 0.000 0.450 33 D CA 0.233 54.210 54.000 -0.039 0.000 0.745 33 D CB -0.255 40.526 40.800 -0.030 0.000 1.601 33 D HN 0.634 nan 8.370 nan 0.000 0.146 34 R N 1.310 121.772 120.500 -0.063 0.000 2.697 34 R HA 0.259 4.599 4.340 -0.000 0.000 0.265 34 R C 0.274 176.467 176.300 -0.178 0.000 1.009 34 R CA 0.735 56.749 56.100 -0.142 0.000 1.099 34 R CB 0.553 30.809 30.300 -0.074 0.000 0.965 34 R HN 0.166 nan 8.270 nan 0.000 0.428 35 E N 1.931 121.911 120.200 -0.365 0.000 2.292 35 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 35 E C -1.553 174.752 176.600 -0.491 0.000 0.881 35 E CA -0.565 55.678 56.400 -0.261 0.000 0.754 35 E CB 1.064 30.669 29.700 -0.157 0.000 1.201 35 E HN 0.265 nan 8.360 nan 0.000 0.425 36 F N 1.632 121.559 119.950 -0.039 0.000 2.563 36 F HA 0.591 5.118 4.527 -0.000 0.000 0.316 36 F C 0.041 175.835 175.800 -0.010 0.000 1.076 36 F CA -0.795 57.192 58.000 -0.021 0.000 0.921 36 F CB 2.082 41.070 39.000 -0.020 0.000 1.209 36 F HN 0.270 nan 8.300 nan 0.000 0.462 37 R N 0.506 121.115 120.500 0.182 0.000 2.686 37 R HA 0.869 5.209 4.340 -0.000 0.000 0.286 37 R C -0.454 175.912 176.300 0.111 0.000 0.969 37 R CA -1.012 55.155 56.100 0.112 0.000 0.898 37 R CB 2.342 32.681 30.300 0.064 0.000 1.183 37 R HN 0.948 nan 8.270 nan 0.000 0.456 38 G N 0.233 109.081 108.800 0.081 0.000 2.320 38 G HA2 0.259 4.219 3.960 -0.000 0.000 0.296 38 G HA3 0.259 4.219 3.960 -0.000 0.000 0.296 38 G C -1.809 173.122 174.900 0.051 0.000 1.306 38 G CA -0.727 44.411 45.100 0.064 0.000 0.836 38 G HN 0.328 nan 8.290 nan 0.000 0.517 39 V N 0.797 120.736 119.914 0.042 0.000 2.407 39 V HA 0.486 4.606 4.120 -0.000 0.000 0.278 39 V C 0.277 176.397 176.094 0.043 0.000 1.037 39 V CA -0.571 61.753 62.300 0.040 0.000 0.900 39 V CB 1.213 33.056 31.823 0.033 0.000 0.983 39 V HN 0.748 nan 8.190 nan 0.000 0.459 40 L N 6.853 128.106 121.223 0.051 0.000 2.361 40 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 40 L C 1.040 177.956 176.870 0.077 0.000 1.113 40 L CA 0.738 55.619 54.840 0.068 0.000 0.849 40 L CB 0.400 42.507 42.059 0.080 0.000 1.155 40 L HN 0.507 nan 8.230 nan 0.000 0.452 41 K N 2.477 122.919 120.400 0.071 0.000 2.329 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.198 41 K C 0.164 176.795 176.600 0.051 0.000 1.085 41 K CA 0.823 57.141 56.287 0.052 0.000 0.961 41 K CB 0.187 32.703 32.500 0.028 0.000 0.971 41 K HN 0.760 nan 8.250 nan 0.000 0.502 42 S N -0.347 115.399 115.700 0.077 0.000 2.615 42 S HA 0.700 5.170 4.470 -0.000 0.000 0.268 42 S C -1.068 173.616 174.600 0.139 0.000 1.146 42 S CA -1.109 57.101 58.200 0.017 0.000 0.818 42 S CB 1.174 64.340 63.200 -0.056 0.000 1.111 42 S HN 0.153 nan 8.310 nan 0.000 0.465 43 F N -0.889 119.062 119.950 0.002 0.000 2.741 43 F HA 0.878 5.405 4.527 -0.000 0.000 0.313 43 F C -1.499 174.308 175.800 0.012 0.000 1.153 43 F CA -0.829 57.175 58.000 0.006 0.000 0.931 43 F CB 0.416 39.420 39.000 0.007 0.000 1.335 43 F HN 0.799 nan 8.300 nan 0.000 0.460 44 D N 0.112 120.650 120.400 0.230 0.000 2.687 44 D HA 0.326 4.966 4.640 -0.000 0.000 0.264 44 D C 0.344 176.776 176.300 0.221 0.000 1.091 44 D CA -0.782 53.290 54.000 0.121 0.000 1.123 44 D CB 0.813 41.671 40.800 0.096 0.000 1.407 44 D HN 0.632 nan 8.370 nan 0.000 0.591 45 L N -0.659 120.605 121.223 0.069 0.000 2.450 45 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 45 L C 1.103 177.937 176.870 -0.060 0.000 1.149 45 L CA 1.182 56.019 54.840 -0.004 0.000 0.816 45 L CB -0.651 41.337 42.059 -0.119 0.000 0.932 45 L HN 0.462 nan 8.230 nan 0.000 0.449 46 H N -1.468 117.644 119.070 0.071 0.000 2.539 46 H HA 0.080 4.636 4.556 0.000 0.000 0.267 46 H C 1.303 176.660 175.328 0.048 0.000 0.982 46 H CA 0.016 56.091 56.048 0.046 0.000 1.146 46 H CB 0.399 30.180 29.762 0.031 0.000 1.382 46 H HN 0.072 nan 8.280 nan 0.000 0.577 47 M N -0.003 119.707 119.600 0.183 0.000 2.976 47 M HA -0.241 4.239 4.480 -0.000 0.000 0.209 47 M C -0.905 175.464 176.300 0.114 0.000 0.579 47 M CA -0.003 55.371 55.300 0.124 0.000 0.783 47 M CB -1.118 31.516 32.600 0.058 0.000 2.807 47 M HN 0.254 nan 8.290 nan 0.000 0.362 48 N N 1.164 119.949 118.700 0.141 0.000 2.492 48 N HA 0.605 5.345 4.740 -0.000 0.000 0.260 48 N C -0.822 174.753 175.510 0.109 0.000 1.215 48 N CA 0.508 53.607 53.050 0.082 0.000 0.923 48 N CB 0.559 39.084 38.487 0.064 0.000 1.092 48 N HN 0.341 nan 8.380 nan 0.000 0.448 49 L N 0.629 121.885 121.223 0.055 0.000 2.371 49 L HA 0.646 4.986 4.340 -0.000 0.000 0.262 49 L C -0.910 175.971 176.870 0.020 0.000 1.006 49 L CA -1.177 53.706 54.840 0.072 0.000 0.818 49 L CB 1.898 43.979 42.059 0.037 0.000 1.354 49 L HN 0.093 nan 8.230 nan 0.000 0.415 50 V N 3.136 123.072 119.914 0.037 0.000 2.448 50 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 50 V C -0.216 175.885 176.094 0.012 0.000 1.025 50 V CA -0.354 61.949 62.300 0.005 0.000 0.859 50 V CB 1.957 33.784 31.823 0.007 0.000 0.988 50 V HN 0.474 nan 8.190 nan 0.000 0.431 51 L N 4.382 125.599 121.223 -0.010 0.000 2.342 51 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 51 L C -0.039 176.836 176.870 0.009 0.000 1.008 51 L CA -0.501 54.343 54.840 0.006 0.000 0.818 51 L CB 1.982 44.041 42.059 -0.001 0.000 1.296 51 L HN 0.572 nan 8.230 nan 0.000 0.427 52 N N 0.723 119.435 118.700 0.021 0.000 2.466 52 N HA 0.199 4.939 4.740 -0.000 0.000 0.294 52 N C -1.049 174.478 175.510 0.028 0.000 1.129 52 N CA -0.707 52.356 53.050 0.020 0.000 0.931 52 N CB 1.041 39.539 38.487 0.020 0.000 1.193 52 N HN 0.620 nan 8.380 nan 0.000 0.500 53 D N -0.169 120.248 120.400 0.028 0.000 2.723 53 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 53 D C -0.510 175.819 176.300 0.048 0.000 1.138 53 D CA 0.457 54.477 54.000 0.033 0.000 0.676 53 D CB -1.322 39.496 40.800 0.030 0.000 1.069 53 D HN 0.556 nan 8.370 nan 0.000 0.430 54 A N 0.465 123.320 122.820 0.057 0.000 2.388 54 A HA 0.479 4.799 4.320 -0.000 0.000 0.257 54 A C 0.532 178.186 177.584 0.117 0.000 1.095 54 A CA 0.056 52.150 52.037 0.096 0.000 0.791 54 A CB 0.842 19.898 19.000 0.095 0.000 1.029 54 A HN 0.158 nan 8.150 nan 0.000 0.489 55 E N 0.919 121.203 120.200 0.141 0.000 2.275 55 E HA 0.297 4.647 4.350 -0.000 0.000 0.270 55 E C -1.030 175.609 176.600 0.065 0.000 0.882 55 E CA -0.539 55.916 56.400 0.092 0.000 0.758 55 E CB 2.279 32.005 29.700 0.043 0.000 1.195 55 E HN 0.809 nan 8.360 nan 0.000 0.419 56 E N 3.016 123.194 120.200 -0.037 0.000 2.277 56 E HA 0.379 4.729 4.350 -0.000 0.000 0.274 56 E C -1.307 175.149 176.600 -0.239 0.000 1.022 56 E CA -0.611 55.585 56.400 -0.340 0.000 0.853 56 E CB 0.718 30.172 29.700 -0.409 0.000 1.086 56 E HN 0.190 nan 8.360 nan 0.000 0.397 57 L N 3.560 124.606 121.223 -0.295 0.000 2.381 57 L HA 0.323 4.663 4.340 -0.000 0.000 0.274 57 L C -0.568 176.192 176.870 -0.183 0.000 0.988 57 L CA -0.431 54.304 54.840 -0.175 0.000 0.824 57 L CB 1.842 43.828 42.059 -0.121 0.000 1.263 57 L HN 0.544 nan 8.230 nan 0.000 0.410 58 E N 4.949 125.073 120.200 -0.126 0.000 2.256 58 E HA 0.133 4.483 4.350 -0.000 0.000 0.243 58 E C -0.883 175.677 176.600 -0.067 0.000 0.925 58 E CA -0.076 56.262 56.400 -0.103 0.000 0.748 58 E CB 0.515 30.162 29.700 -0.087 0.000 1.206 58 E HN 0.686 nan 8.360 nan 0.000 0.428 59 D N 3.647 124.011 120.400 -0.059 0.000 3.437 59 D HA -0.194 4.446 4.640 -0.000 0.000 0.243 59 D C 0.707 176.989 176.300 -0.031 0.000 1.104 59 D CA 1.280 55.258 54.000 -0.037 0.000 1.009 59 D CB -1.002 39.780 40.800 -0.030 0.000 0.937 59 D HN 0.850 nan 8.370 nan 0.000 0.417 60 G N 1.704 110.487 108.800 -0.028 0.000 2.302 60 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 60 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 60 G C 0.260 175.146 174.900 -0.023 0.000 0.995 60 G CA 1.287 46.375 45.100 -0.020 0.000 0.622 60 G HN 0.833 nan 8.290 nan 0.000 0.538 61 E N -1.069 119.110 120.200 -0.034 0.000 2.392 61 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 61 E C 0.210 176.784 176.600 -0.043 0.000 0.964 61 E CA -0.477 55.904 56.400 -0.031 0.000 0.777 61 E CB 1.729 31.416 29.700 -0.022 0.000 1.249 61 E HN 0.587 nan 8.360 nan 0.000 0.449 62 V N 3.087 122.980 119.914 -0.035 0.000 2.583 62 V HA 0.023 4.143 4.120 -0.000 0.000 0.302 62 V C 1.232 177.303 176.094 -0.038 0.000 1.033 62 V CA 1.825 64.103 62.300 -0.037 0.000 1.194 62 V CB 0.097 31.909 31.823 -0.019 0.000 0.879 62 V HN 0.906 nan 8.190 nan 0.000 0.482 63 T N 1.840 116.363 114.554 -0.052 0.000 2.975 63 T HA 0.299 4.649 4.350 -0.000 0.000 0.261 63 T C 0.455 175.137 174.700 -0.030 0.000 0.984 63 T CA -0.270 61.804 62.100 -0.043 0.000 0.911 63 T CB 0.332 69.163 68.868 -0.061 0.000 1.127 63 T HN 0.572 nan 8.240 nan 0.000 0.514 64 R N 0.541 121.027 120.500 -0.024 0.000 2.647 64 R HA 0.408 4.748 4.340 -0.000 0.000 0.260 64 R C -1.817 174.497 176.300 0.023 0.000 1.154 64 R CA -0.518 55.583 56.100 0.003 0.000 1.029 64 R CB 1.363 31.669 30.300 0.010 0.000 1.262 64 R HN 0.102 nan 8.270 nan 0.000 0.437 65 R N 4.420 124.937 120.500 0.029 0.000 2.229 65 R HA 0.336 4.676 4.340 -0.000 0.000 0.328 65 R C 0.327 176.657 176.300 0.049 0.000 1.009 65 R CA -0.639 55.484 56.100 0.039 0.000 0.864 65 R CB 1.125 31.441 30.300 0.026 0.000 1.085 65 R HN 0.383 nan 8.270 nan 0.000 0.453 66 L N 1.846 123.110 121.223 0.068 0.000 2.638 66 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 66 L C 1.344 178.238 176.870 0.041 0.000 1.099 66 L CA 0.950 55.828 54.840 0.063 0.000 0.883 66 L CB -0.953 41.162 42.059 0.093 0.000 1.136 66 L HN 1.028 nan 8.230 nan 0.000 0.492 67 G N 0.540 109.363 108.800 0.038 0.000 2.512 67 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 67 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 67 G C 0.113 175.025 174.900 0.021 0.000 1.199 67 G CA 0.042 45.157 45.100 0.025 0.000 0.941 67 G HN 0.160 nan 8.290 nan 0.000 0.569 68 T N 0.359 114.919 114.554 0.010 0.000 2.907 68 T HA 0.511 4.861 4.350 -0.000 0.000 0.298 68 T C -0.017 174.677 174.700 -0.011 0.000 1.017 68 T CA 0.626 62.727 62.100 0.001 0.000 1.118 68 T CB 1.549 70.416 68.868 -0.001 0.000 0.948 68 T HN 1.715 nan 8.240 nan 0.000 0.531 69 V N 4.428 124.324 119.914 -0.031 0.000 2.932 69 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 69 V C -1.487 174.555 176.094 -0.087 0.000 1.147 69 V CA -1.020 61.240 62.300 -0.068 0.000 0.951 69 V CB 2.073 33.826 31.823 -0.117 0.000 1.031 69 V HN 0.823 nan 8.190 nan 0.000 0.426 70 L N 6.977 128.146 121.223 -0.090 0.000 2.298 70 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 70 L C -0.823 175.973 176.870 -0.123 0.000 1.013 70 L CA -0.540 54.252 54.840 -0.081 0.000 0.824 70 L CB 1.210 43.238 42.059 -0.052 0.000 1.221 70 L HN 0.638 nan 8.230 nan 0.000 0.418 71 I N 5.032 125.516 120.570 -0.144 0.000 2.336 71 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 71 I C 0.295 176.356 176.117 -0.094 0.000 0.991 71 I CA -0.640 60.553 61.300 -0.179 0.000 1.227 71 I CB 1.605 39.456 38.000 -0.249 0.000 1.366 71 I HN 0.594 nan 8.210 nan 0.000 0.466 72 R N 3.940 124.392 120.500 -0.080 0.000 2.401 72 R HA 0.147 4.487 4.340 -0.000 0.000 0.299 72 R C 1.330 177.612 176.300 -0.030 0.000 1.064 72 R CA 0.245 56.316 56.100 -0.049 0.000 1.000 72 R CB 1.016 31.286 30.300 -0.051 0.000 0.973 72 R HN 0.889 nan 8.270 nan 0.000 0.438 73 G N 3.193 111.993 108.800 -0.001 0.000 2.469 73 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 73 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 73 G C 0.831 175.742 174.900 0.018 0.000 1.136 73 G CA 1.061 46.176 45.100 0.024 0.000 0.759 73 G HN 0.895 nan 8.290 nan 0.000 0.562 74 D N 0.309 120.716 120.400 0.011 0.000 2.378 74 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 74 D C 1.580 177.882 176.300 0.004 0.000 1.012 74 D CA 0.354 54.361 54.000 0.012 0.000 0.905 74 D CB -0.551 40.253 40.800 0.008 0.000 0.895 74 D HN 0.285 nan 8.370 nan 0.000 0.532 75 N N 0.036 118.733 118.700 -0.004 0.000 2.422 75 N HA 0.086 4.826 4.740 -0.000 0.000 0.181 75 N C 0.395 175.901 175.510 -0.008 0.000 1.080 75 N CA -0.004 53.044 53.050 -0.003 0.000 0.893 75 N CB 0.929 39.414 38.487 -0.004 0.000 0.973 75 N HN 0.313 nan 8.380 nan 0.000 0.456 76 I N 0.949 121.512 120.570 -0.012 0.000 2.529 76 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 76 I C 1.436 177.537 176.117 -0.026 0.000 1.082 76 I CA -0.254 61.030 61.300 -0.026 0.000 1.406 76 I CB 1.544 39.531 38.000 -0.022 0.000 1.405 76 I HN -0.235 nan 8.210 nan 0.000 0.548 77 V N 6.006 125.878 119.914 -0.071 0.000 2.581 77 V HA 0.039 4.159 4.120 -0.000 0.000 0.240 77 V C -0.289 175.839 176.094 0.057 0.000 1.054 77 V CA 0.734 63.019 62.300 -0.026 0.000 1.076 77 V CB -0.107 31.678 31.823 -0.063 0.000 0.748 77 V HN 0.782 nan 8.190 nan 0.000 0.474 78 Y N -1.975 118.332 120.300 0.011 0.000 2.656 78 Y HA 0.775 5.325 4.550 0.000 0.000 0.334 78 Y C -1.401 174.500 175.900 0.002 0.000 1.179 78 Y CA -2.481 55.619 58.100 0.000 0.000 1.050 78 Y CB 0.995 39.454 38.460 -0.001 0.000 1.308 78 Y HN -0.037 nan 8.280 nan 0.000 0.456 79 I N 2.972 123.736 120.570 0.323 0.000 2.499 79 I HA 0.659 4.829 4.170 -0.000 0.000 0.288 79 I C -0.688 175.554 176.117 0.208 0.000 1.048 79 I CA -0.666 60.752 61.300 0.197 0.000 1.062 79 I CB 2.261 40.289 38.000 0.047 0.000 1.238 79 I HN 0.848 nan 8.210 nan 0.000 0.426 80 S N 5.312 121.132 115.700 0.200 0.000 2.667 80 S HA 0.647 5.117 4.470 -0.000 0.000 0.292 80 S C -0.650 173.991 174.600 0.068 0.000 1.126 80 S CA -1.180 57.080 58.200 0.101 0.000 0.881 80 S CB 2.117 65.362 63.200 0.075 0.000 1.132 80 S HN 0.399 nan 8.310 nan 0.000 0.492 81 R N 0.956 121.477 120.500 0.035 0.000 2.347 81 R HA 0.487 4.827 4.340 -0.000 0.000 0.304 81 R C 0.871 177.192 176.300 0.036 0.000 1.072 81 R CA 0.061 56.179 56.100 0.030 0.000 0.980 81 R CB 0.357 30.666 30.300 0.015 0.000 0.986 81 R HN 0.904 nan 8.270 nan 0.000 0.448 82 G N 1.374 110.198 108.800 0.040 0.000 2.525 82 G HA2 0.331 4.291 3.960 -0.000 0.000 0.287 82 G HA3 0.331 4.291 3.960 -0.000 0.000 0.287 82 G C -0.639 174.278 174.900 0.028 0.000 1.350 82 G CA -0.430 44.694 45.100 0.040 0.000 1.039 82 G HN 0.503 nan 8.290 nan 0.000 0.513 83 K N 0.000 120.416 120.400 0.026 0.000 0.000 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 83 K CA 0.000 56.299 56.287 0.020 0.000 0.000 83 K CB 0.000 32.511 32.500 0.019 0.000 0.000 83 K HN 0.000 nan 8.250 nan 0.000 0.000