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 1jri_1_C DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGK 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.095 176.094 0.002 0.000 0.000 9 V CA 0.000 62.302 62.300 0.003 0.000 0.000 9 V CB 0.000 31.827 31.823 0.007 0.000 0.000 10 N N 1.820 120.523 118.700 0.005 0.000 2.483 10 N HA 0.090 4.830 4.740 0.000 0.000 0.264 10 N C 0.812 176.323 175.510 0.002 0.000 1.197 10 N CA 0.881 53.934 53.050 0.004 0.000 0.927 10 N CB 1.773 40.264 38.487 0.007 0.000 1.065 10 N HN 0.813 nan 8.380 nan 0.000 0.461 11 V N 1.507 121.422 119.914 0.001 0.000 3.510 11 V HA -0.023 4.097 4.120 0.000 0.000 0.270 11 V C 1.136 177.230 176.094 0.000 0.000 1.201 11 V CA 1.195 63.494 62.300 -0.001 0.000 1.166 11 V CB -0.491 31.331 31.823 -0.001 0.000 0.825 11 V HN 0.645 nan 8.190 nan 0.000 0.484 12 Q N 0.232 120.034 119.800 0.002 0.000 2.246 12 Q HA 0.359 4.699 4.340 0.000 0.000 0.222 12 Q C 0.402 176.405 176.000 0.005 0.000 0.851 12 Q CA -0.081 55.724 55.803 0.003 0.000 0.945 12 Q CB 0.666 29.406 28.738 0.004 0.000 1.122 12 Q HN 0.590 nan 8.270 nan 0.000 0.508 13 R N 1.944 122.448 120.500 0.006 0.000 2.505 13 R HA 0.186 4.526 4.340 0.000 0.000 0.284 13 R C -1.997 174.306 176.300 0.006 0.000 1.324 13 R CA -1.290 54.817 56.100 0.011 0.000 1.432 13 R CB 0.824 31.135 30.300 0.017 0.000 1.107 13 R HN 0.034 nan 8.270 nan 0.000 0.587 14 P HA -0.090 nan 4.420 nan 0.000 0.225 14 P C 0.844 178.127 177.300 -0.028 0.000 1.156 14 P CA 0.636 63.728 63.100 -0.013 0.000 0.787 14 P CB 0.418 32.112 31.700 -0.011 0.000 0.802 15 L N 0.310 121.525 121.223 -0.013 0.000 2.551 15 L HA -0.062 4.278 4.340 0.000 0.000 0.228 15 L C 1.824 178.668 176.870 -0.043 0.000 1.153 15 L CA 1.436 56.250 54.840 -0.043 0.000 0.851 15 L CB -1.344 40.751 42.059 0.060 0.000 0.959 15 L HN -0.137 nan 8.230 nan 0.000 0.451 16 D N -0.065 120.340 120.400 0.008 0.000 2.178 16 D HA -0.135 4.505 4.640 0.000 0.000 0.201 16 D C 2.299 178.586 176.300 -0.022 0.000 0.980 16 D CA 1.280 55.298 54.000 0.032 0.000 0.842 16 D CB -0.043 40.775 40.800 0.030 0.000 0.948 16 D HN 0.301 nan 8.370 nan 0.000 0.472 17 A N 0.502 123.288 122.820 -0.057 0.000 2.032 17 A HA -0.154 4.166 4.320 0.000 0.000 0.221 17 A C 2.264 179.774 177.584 -0.123 0.000 1.165 17 A CA 0.883 52.878 52.037 -0.070 0.000 0.645 17 A CB -0.658 18.303 19.000 -0.066 0.000 0.807 17 A HN 0.246 nan 8.150 nan 0.000 0.453 18 L N -1.229 119.843 121.223 -0.253 0.000 2.109 18 L HA -0.082 4.258 4.340 0.000 0.000 0.207 18 L C 2.770 179.485 176.870 -0.259 0.000 1.086 18 L CA 1.035 55.597 54.840 -0.463 0.000 0.760 18 L CB -0.709 40.640 42.059 -1.185 0.000 0.910 18 L HN 0.508 nan 8.230 nan 0.000 0.437 19 G N -0.311 108.461 108.800 -0.047 0.000 2.443 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 19 G C 1.065 176.012 174.900 0.079 0.000 1.131 19 G CA 0.370 45.578 45.100 0.181 0.000 0.775 19 G HN 0.353 nan 8.290 nan 0.000 0.547 20 N N 0.333 119.045 118.700 0.020 0.000 2.501 20 N HA 0.130 4.870 4.740 0.000 0.000 0.195 20 N C 1.090 176.603 175.510 0.005 0.000 1.213 20 N CA 0.304 53.361 53.050 0.012 0.000 0.864 20 N CB 0.500 38.986 38.487 -0.002 0.000 0.999 20 N HN 0.140 nan 8.380 nan 0.000 0.454 21 S N -0.774 114.929 115.700 0.005 0.000 2.787 21 S HA 0.261 4.731 4.470 0.000 0.000 0.255 21 S C 0.214 174.834 174.600 0.033 0.000 1.051 21 S CA -0.471 57.732 58.200 0.005 0.000 1.124 21 S CB 0.805 63.990 63.200 -0.025 0.000 1.104 21 S HN 0.183 nan 8.310 nan 0.000 0.623 22 L N 2.994 124.257 121.223 0.068 0.000 2.559 22 L HA 0.065 4.405 4.340 0.000 0.000 0.274 22 L C 0.343 177.249 176.870 0.060 0.000 1.205 22 L CA 0.213 55.110 54.840 0.094 0.000 0.907 22 L CB -0.008 42.122 42.059 0.118 0.000 1.153 22 L HN 0.290 nan 8.230 nan 0.000 0.490 23 N N 0.492 119.226 118.700 0.057 0.000 2.878 23 N HA -0.166 4.574 4.740 0.000 0.000 0.247 23 N C -0.458 175.072 175.510 0.034 0.000 1.021 23 N CA 1.136 54.211 53.050 0.042 0.000 0.873 23 N CB -0.857 37.651 38.487 0.035 0.000 1.128 23 N HN 0.542 nan 8.380 nan 0.000 0.571 24 S N 0.150 115.871 115.700 0.034 0.000 2.681 24 S HA 0.696 5.166 4.470 0.000 0.000 0.299 24 S C -2.533 172.084 174.600 0.028 0.000 1.113 24 S CA -1.009 57.207 58.200 0.026 0.000 1.013 24 S CB 2.533 65.746 63.200 0.021 0.000 1.076 24 S HN -0.085 nan 8.310 nan 0.000 0.534 25 P HA 0.374 nan 4.420 nan 0.000 0.280 25 P C -1.011 176.308 177.300 0.031 0.000 1.244 25 P CA -0.417 62.701 63.100 0.030 0.000 0.784 25 P CB 0.713 32.428 31.700 0.026 0.000 0.913 26 V N 0.920 120.857 119.914 0.039 0.000 3.141 26 V HA 0.623 4.743 4.120 0.000 0.000 0.312 26 V C -0.575 175.556 176.094 0.062 0.000 1.157 26 V CA -1.074 61.252 62.300 0.043 0.000 1.041 26 V CB 2.245 34.088 31.823 0.033 0.000 1.071 26 V HN 0.270 nan 8.190 nan 0.000 0.441 27 I N 2.280 122.898 120.570 0.079 0.000 2.418 27 I HA 0.450 4.620 4.170 0.000 0.000 0.287 27 I C -1.079 175.094 176.117 0.093 0.000 1.008 27 I CA -0.528 60.830 61.300 0.097 0.000 1.104 27 I CB 1.843 39.916 38.000 0.121 0.000 1.264 27 I HN 0.444 nan 8.210 nan 0.000 0.438 28 I N 6.088 126.705 120.570 0.078 0.000 2.312 28 I HA 0.297 4.467 4.170 0.000 0.000 0.290 28 I C 0.010 176.092 176.117 -0.060 0.000 1.008 28 I CA -0.805 60.502 61.300 0.013 0.000 1.226 28 I CB 1.115 39.129 38.000 0.024 0.000 1.371 28 I HN 0.418 nan 8.210 nan 0.000 0.468 29 K N 7.215 127.425 120.400 -0.317 0.000 2.263 29 K HA 0.575 4.895 4.320 0.000 0.000 0.272 29 K C -0.908 175.512 176.600 -0.301 0.000 1.033 29 K CA -0.234 55.772 56.287 -0.469 0.000 0.884 29 K CB 0.740 32.442 32.500 -1.330 0.000 1.107 29 K HN 0.506 nan 8.250 nan 0.000 0.460 30 L N 3.301 124.444 121.223 -0.132 0.000 2.387 30 L HA 0.457 4.797 4.340 0.000 0.000 0.266 30 L C 0.431 177.261 176.870 -0.066 0.000 1.059 30 L CA -1.122 53.664 54.840 -0.089 0.000 0.801 30 L CB 1.208 43.249 42.059 -0.031 0.000 1.223 30 L HN 0.521 nan 8.230 nan 0.000 0.456 31 K N 0.372 120.742 120.400 -0.049 0.000 2.355 31 K HA 0.262 4.582 4.320 0.000 0.000 0.270 31 K C 0.823 177.416 176.600 -0.011 0.000 1.003 31 K CA 0.744 57.014 56.287 -0.027 0.000 0.957 31 K CB 0.378 32.866 32.500 -0.020 0.000 0.939 31 K HN 0.879 nan 8.250 nan 0.000 0.482 32 G N 1.761 110.559 108.800 -0.004 0.000 2.176 32 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 32 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 32 G C 0.176 175.080 174.900 0.008 0.000 0.979 32 G CA 0.369 45.472 45.100 0.005 0.000 0.641 32 G HN 0.944 nan 8.290 nan 0.000 0.530 33 D N -2.021 118.379 120.400 -0.000 0.000 2.911 33 D HA -0.157 4.483 4.640 0.000 0.000 0.199 33 D C 0.790 177.094 176.300 0.007 0.000 1.041 33 D CA 1.550 55.549 54.000 -0.001 0.000 1.013 33 D CB -0.493 40.311 40.800 0.007 0.000 1.093 33 D HN 0.967 nan 8.370 nan 0.000 0.431 34 R N 1.023 121.544 120.500 0.035 0.000 2.643 34 R HA 0.324 4.664 4.340 0.000 0.000 0.270 34 R C -0.284 176.078 176.300 0.105 0.000 1.061 34 R CA 0.418 56.567 56.100 0.082 0.000 1.107 34 R CB 0.606 31.019 30.300 0.188 0.000 0.999 34 R HN 0.076 nan 8.270 nan 0.000 0.460 35 E N 2.454 122.694 120.200 0.067 0.000 2.288 35 E HA 0.343 4.693 4.350 0.000 0.000 0.268 35 E C -1.392 175.220 176.600 0.019 0.000 0.885 35 E CA -0.705 55.739 56.400 0.074 0.000 0.767 35 E CB 1.703 31.398 29.700 -0.008 0.000 1.220 35 E HN 0.321 nan 8.360 nan 0.000 0.427 36 F N 0.982 120.907 119.950 -0.043 0.000 2.569 36 F HA 0.425 4.952 4.527 0.000 0.000 0.312 36 F C 0.009 175.801 175.800 -0.013 0.000 1.109 36 F CA -0.756 57.230 58.000 -0.024 0.000 0.919 36 F CB 2.005 40.989 39.000 -0.025 0.000 1.211 36 F HN 0.228 nan 8.300 nan 0.000 0.446 37 R N 1.549 122.108 120.500 0.099 0.000 2.670 37 R HA 0.895 5.235 4.340 0.000 0.000 0.289 37 R C -0.668 175.680 176.300 0.080 0.000 0.965 37 R CA -0.508 55.636 56.100 0.073 0.000 0.899 37 R CB 2.110 32.425 30.300 0.025 0.000 1.173 37 R HN 0.907 nan 8.270 nan 0.000 0.456 38 G N 0.976 109.819 108.800 0.071 0.000 2.321 38 G HA2 0.251 4.211 3.960 0.000 0.000 0.296 38 G HA3 0.251 4.211 3.960 0.000 0.000 0.296 38 G C -1.873 173.060 174.900 0.054 0.000 1.287 38 G CA -0.617 44.522 45.100 0.064 0.000 0.846 38 G HN 0.417 nan 8.290 nan 0.000 0.508 39 V N 1.003 120.947 119.914 0.050 0.000 2.370 39 V HA 0.478 4.598 4.120 0.000 0.000 0.279 39 V C 0.296 176.422 176.094 0.053 0.000 1.029 39 V CA -0.626 61.701 62.300 0.045 0.000 0.870 39 V CB 1.124 32.970 31.823 0.038 0.000 0.984 39 V HN 0.777 nan 8.190 nan 0.000 0.451 40 L N 6.621 127.877 121.223 0.055 0.000 2.462 40 L HA 0.254 4.594 4.340 0.000 0.000 0.272 40 L C 0.974 177.895 176.870 0.085 0.000 1.166 40 L CA 0.983 55.867 54.840 0.072 0.000 0.880 40 L CB 0.176 42.274 42.059 0.064 0.000 1.142 40 L HN 0.583 nan 8.230 nan 0.000 0.473 41 K N 2.904 123.360 120.400 0.093 0.000 2.440 41 K HA 0.288 4.608 4.320 0.000 0.000 0.207 41 K C -0.318 176.332 176.600 0.084 0.000 1.112 41 K CA 0.577 56.910 56.287 0.077 0.000 1.036 41 K CB 0.463 32.994 32.500 0.051 0.000 0.935 41 K HN 0.805 nan 8.250 nan 0.000 0.564 42 S N 0.110 115.893 115.700 0.139 0.000 2.707 42 S HA 0.553 5.023 4.470 0.000 0.000 0.270 42 S C -1.328 173.415 174.600 0.238 0.000 1.031 42 S CA -1.171 57.090 58.200 0.102 0.000 0.866 42 S CB 0.663 63.857 63.200 -0.009 0.000 1.114 42 S HN 0.180 nan 8.310 nan 0.000 0.465 43 F N -1.134 118.817 119.950 0.001 0.000 2.842 43 F HA 0.854 5.381 4.527 -0.000 0.000 0.319 43 F C -1.774 174.023 175.800 -0.004 0.000 1.159 43 F CA -0.588 57.412 58.000 0.000 0.000 0.902 43 F CB 0.118 39.118 39.000 0.000 0.000 1.311 43 F HN 0.883 nan 8.300 nan 0.000 0.453 44 D N 0.656 121.118 120.400 0.105 0.000 2.732 44 D HA 0.353 4.993 4.640 0.000 0.000 0.292 44 D C 0.962 177.311 176.300 0.081 0.000 1.135 44 D CA -0.405 53.582 54.000 -0.022 0.000 1.071 44 D CB 0.583 41.370 40.800 -0.022 0.000 1.457 44 D HN 0.957 nan 8.370 nan 0.000 0.547 45 L N -1.903 119.268 121.223 -0.086 0.000 2.189 45 L HA -0.101 4.239 4.340 0.000 0.000 0.214 45 L C 1.206 177.967 176.870 -0.182 0.000 1.097 45 L CA 1.305 56.051 54.840 -0.157 0.000 0.764 45 L CB -0.897 40.972 42.059 -0.316 0.000 0.900 45 L HN 0.329 nan 8.230 nan 0.000 0.436 46 H N 0.198 119.306 119.070 0.063 0.000 2.539 46 H HA 0.245 4.801 4.556 0.000 0.000 0.269 46 H C 1.176 176.535 175.328 0.051 0.000 0.980 46 H CA 0.504 56.578 56.048 0.044 0.000 1.152 46 H CB 0.319 30.096 29.762 0.024 0.000 1.407 46 H HN 0.413 nan 8.280 nan 0.000 0.564 47 M N -0.022 119.675 119.600 0.162 0.000 2.899 47 M HA -0.214 4.266 4.480 0.000 0.000 0.195 47 M C -0.471 175.899 176.300 0.117 0.000 0.603 47 M CA 0.255 55.634 55.300 0.133 0.000 0.712 47 M CB -1.028 31.611 32.600 0.065 0.000 2.569 47 M HN 0.180 nan 8.290 nan 0.000 0.406 48 N N 1.924 120.706 118.700 0.138 0.000 2.479 48 N HA 0.613 5.353 4.740 0.000 0.000 0.257 48 N C -0.439 175.136 175.510 0.108 0.000 1.232 48 N CA 0.368 53.472 53.050 0.089 0.000 0.920 48 N CB 0.737 39.276 38.487 0.087 0.000 1.105 48 N HN 0.363 nan 8.380 nan 0.000 0.444 49 L N -1.768 119.495 121.223 0.067 0.000 2.540 49 L HA 0.645 4.985 4.340 0.000 0.000 0.256 49 L C -0.932 175.970 176.870 0.053 0.000 1.001 49 L CA -1.095 53.802 54.840 0.096 0.000 0.843 49 L CB 1.141 43.264 42.059 0.107 0.000 1.436 49 L HN 0.062 nan 8.230 nan 0.000 0.410 50 V N 2.344 122.299 119.914 0.068 0.000 2.417 50 V HA 0.567 4.687 4.120 0.000 0.000 0.291 50 V C -0.081 176.046 176.094 0.055 0.000 1.024 50 V CA -0.371 61.958 62.300 0.047 0.000 0.861 50 V CB 1.424 33.271 31.823 0.040 0.000 0.985 50 V HN 0.639 nan 8.190 nan 0.000 0.436 51 L N 3.981 125.233 121.223 0.049 0.000 2.334 51 L HA 0.603 4.943 4.340 0.000 0.000 0.276 51 L C -0.369 176.535 176.870 0.057 0.000 1.014 51 L CA -0.576 54.300 54.840 0.061 0.000 0.815 51 L CB 2.120 44.227 42.059 0.079 0.000 1.268 51 L HN 0.569 nan 8.230 nan 0.000 0.428 52 N N 0.826 119.557 118.700 0.053 0.000 2.370 52 N HA 0.223 4.963 4.740 0.000 0.000 0.303 52 N C -0.800 174.737 175.510 0.044 0.000 1.103 52 N CA -0.242 52.835 53.050 0.044 0.000 0.848 52 N CB 1.199 39.708 38.487 0.036 0.000 1.235 52 N HN 0.448 nan 8.380 nan 0.000 0.496 53 D N -0.245 120.178 120.400 0.038 0.000 2.704 53 D HA -0.197 4.443 4.640 0.000 0.000 0.232 53 D C -0.812 175.512 176.300 0.040 0.000 1.183 53 D CA 0.645 54.664 54.000 0.033 0.000 0.647 53 D CB -0.621 40.194 40.800 0.025 0.000 1.013 53 D HN 0.538 nan 8.370 nan 0.000 0.415 54 A N 1.413 124.268 122.820 0.059 0.000 2.316 54 A HA 0.532 4.852 4.320 0.000 0.000 0.284 54 A C 0.607 178.218 177.584 0.045 0.000 1.115 54 A CA -0.380 51.707 52.037 0.083 0.000 0.812 54 A CB 0.919 20.011 19.000 0.154 0.000 1.064 54 A HN 0.278 nan 8.150 nan 0.000 0.489 55 E N 1.566 121.766 120.200 -0.001 0.000 2.292 55 E HA 0.436 4.786 4.350 0.000 0.000 0.272 55 E C -1.098 175.340 176.600 -0.269 0.000 0.881 55 E CA -0.696 55.647 56.400 -0.095 0.000 0.754 55 E CB 1.588 31.248 29.700 -0.067 0.000 1.201 55 E HN 0.606 nan 8.360 nan 0.000 0.425 56 E N 2.942 122.895 120.200 -0.412 0.000 2.223 56 E HA 0.209 4.559 4.350 0.000 0.000 0.282 56 E C -1.016 175.359 176.600 -0.375 0.000 1.046 56 E CA -0.524 55.455 56.400 -0.701 0.000 0.857 56 E CB 0.597 29.919 29.700 -0.630 0.000 1.055 56 E HN 0.322 nan 8.360 nan 0.000 0.409 57 L N 3.736 124.761 121.223 -0.330 0.000 2.352 57 L HA 0.443 4.783 4.340 0.000 0.000 0.269 57 L C -0.135 176.658 176.870 -0.128 0.000 1.034 57 L CA -0.242 54.497 54.840 -0.169 0.000 0.806 57 L CB 1.555 43.550 42.059 -0.106 0.000 1.244 57 L HN 0.513 nan 8.230 nan 0.000 0.447 58 E N 0.710 120.862 120.200 -0.079 0.000 2.274 58 E HA 0.214 4.564 4.350 0.000 0.000 0.269 58 E C -0.887 175.694 176.600 -0.032 0.000 0.891 58 E CA -0.316 56.053 56.400 -0.051 0.000 0.784 58 E CB 1.643 31.314 29.700 -0.049 0.000 1.225 58 E HN 0.740 nan 8.360 nan 0.000 0.412 59 D N 1.801 122.190 120.400 -0.019 0.000 2.845 59 D HA -0.263 4.377 4.640 0.000 0.000 0.229 59 D C 0.736 177.031 176.300 -0.009 0.000 1.170 59 D CA 1.413 55.407 54.000 -0.008 0.000 0.717 59 D CB -1.358 39.438 40.800 -0.007 0.000 1.073 59 D HN 0.901 nan 8.370 nan 0.000 0.424 60 G N -1.862 106.929 108.800 -0.014 0.000 2.141 60 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 60 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 60 G C -0.299 174.589 174.900 -0.020 0.000 0.984 60 G CA 0.138 45.231 45.100 -0.012 0.000 0.660 60 G HN 0.543 nan 8.290 nan 0.000 0.525 61 E N 0.416 120.598 120.200 -0.030 0.000 2.165 61 E HA 0.485 4.835 4.350 0.000 0.000 0.266 61 E C 0.495 177.064 176.600 -0.050 0.000 0.889 61 E CA -0.718 55.662 56.400 -0.033 0.000 0.756 61 E CB 2.267 31.950 29.700 -0.028 0.000 1.131 61 E HN 0.159 nan 8.360 nan 0.000 0.411 62 V N 2.905 122.790 119.914 -0.049 0.000 2.694 62 V HA -0.008 4.112 4.120 0.000 0.000 0.306 62 V C 1.515 177.570 176.094 -0.066 0.000 1.054 62 V CA 1.273 63.533 62.300 -0.066 0.000 1.161 62 V CB 0.552 32.344 31.823 -0.051 0.000 0.916 62 V HN 0.916 nan 8.190 nan 0.000 0.490 63 T N 1.156 115.656 114.554 -0.089 0.000 3.041 63 T HA 0.315 4.665 4.350 0.000 0.000 0.276 63 T C 0.398 175.053 174.700 -0.075 0.000 0.948 63 T CA -0.333 61.722 62.100 -0.075 0.000 0.885 63 T CB 0.413 69.233 68.868 -0.080 0.000 1.175 63 T HN 0.446 nan 8.240 nan 0.000 0.529 64 R N 1.104 121.548 120.500 -0.093 0.000 2.647 64 R HA 0.349 4.689 4.340 0.000 0.000 0.260 64 R C -1.714 174.544 176.300 -0.071 0.000 1.154 64 R CA -0.230 55.825 56.100 -0.075 0.000 1.029 64 R CB 1.797 32.047 30.300 -0.083 0.000 1.262 64 R HN 0.293 nan 8.270 nan 0.000 0.437 65 R N 4.401 124.879 120.500 -0.037 0.000 2.215 65 R HA 0.372 4.712 4.340 0.000 0.000 0.337 65 R C 1.101 177.400 176.300 -0.001 0.000 1.010 65 R CA -0.265 55.822 56.100 -0.021 0.000 0.871 65 R CB 0.984 31.276 30.300 -0.014 0.000 1.134 65 R HN 0.430 nan 8.270 nan 0.000 0.477 66 L N 1.472 122.705 121.223 0.016 0.000 2.463 66 L HA 0.242 4.582 4.340 0.000 0.000 0.219 66 L C 1.319 178.213 176.870 0.040 0.000 1.088 66 L CA 0.426 55.290 54.840 0.039 0.000 0.849 66 L CB -0.281 41.826 42.059 0.080 0.000 1.012 66 L HN 0.960 nan 8.230 nan 0.000 0.468 67 G N 0.549 109.372 108.800 0.037 0.000 2.498 67 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 67 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 67 G C -0.049 174.878 174.900 0.046 0.000 1.170 67 G CA -0.163 44.958 45.100 0.034 0.000 0.944 67 G HN 0.085 nan 8.290 nan 0.000 0.567 68 T N 0.605 115.182 114.554 0.039 0.000 2.870 68 T HA 0.502 4.852 4.350 0.000 0.000 0.300 68 T C -0.113 174.615 174.700 0.046 0.000 0.989 68 T CA 0.676 62.800 62.100 0.041 0.000 1.139 68 T CB 1.473 70.359 68.868 0.030 0.000 0.920 68 T HN 1.605 nan 8.240 nan 0.000 0.537 69 V N 4.689 124.633 119.914 0.050 0.000 2.932 69 V HA 0.626 4.746 4.120 0.000 0.000 0.307 69 V C -1.616 174.489 176.094 0.018 0.000 1.147 69 V CA -1.107 61.219 62.300 0.044 0.000 0.951 69 V CB 2.144 34.017 31.823 0.084 0.000 1.031 69 V HN 0.725 nan 8.190 nan 0.000 0.426 70 L N 7.675 128.898 121.223 -0.001 0.000 2.265 70 L HA 0.666 5.006 4.340 0.000 0.000 0.289 70 L C -0.691 176.147 176.870 -0.054 0.000 1.033 70 L CA 0.180 55.012 54.840 -0.015 0.000 0.814 70 L CB 0.861 42.917 42.059 -0.006 0.000 1.203 70 L HN 0.568 nan 8.230 nan 0.000 0.423 71 I N 5.240 125.763 120.570 -0.078 0.000 2.336 71 I HA 0.416 4.586 4.170 0.000 0.000 0.292 71 I C 0.394 176.460 176.117 -0.085 0.000 0.991 71 I CA -0.744 60.471 61.300 -0.141 0.000 1.227 71 I CB 1.083 38.948 38.000 -0.225 0.000 1.366 71 I HN 0.524 nan 8.210 nan 0.000 0.466 72 R N 3.673 124.121 120.500 -0.086 0.000 2.442 72 R HA 0.133 4.473 4.340 0.000 0.000 0.291 72 R C 1.333 177.605 176.300 -0.047 0.000 1.069 72 R CA 0.038 56.108 56.100 -0.051 0.000 1.022 72 R CB 0.894 31.162 30.300 -0.053 0.000 0.976 72 R HN 0.927 nan 8.270 nan 0.000 0.443 73 G N 2.184 110.981 108.800 -0.006 0.000 2.450 73 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 73 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 73 G C 0.993 175.888 174.900 -0.008 0.000 1.130 73 G CA 0.882 45.987 45.100 0.007 0.000 0.760 73 G HN 0.716 nan 8.290 nan 0.000 0.557 74 D N 0.622 121.014 120.400 -0.013 0.000 2.228 74 D HA -0.113 4.527 4.640 0.000 0.000 0.203 74 D C 2.109 178.393 176.300 -0.028 0.000 0.988 74 D CA 1.131 55.121 54.000 -0.017 0.000 0.864 74 D CB -0.031 40.753 40.800 -0.027 0.000 0.928 74 D HN 0.262 nan 8.370 nan 0.000 0.469 75 N N -0.233 118.439 118.700 -0.047 0.000 2.415 75 N HA 0.016 4.756 4.740 0.000 0.000 0.176 75 N C 0.359 175.829 175.510 -0.067 0.000 1.042 75 N CA 0.115 53.130 53.050 -0.059 0.000 0.902 75 N CB 0.336 38.773 38.487 -0.083 0.000 0.986 75 N HN 0.323 nan 8.380 nan 0.000 0.447 76 I N 1.187 121.717 120.570 -0.067 0.000 2.648 76 I HA -0.079 4.091 4.170 0.000 0.000 0.284 76 I C 1.397 177.484 176.117 -0.051 0.000 1.153 76 I CA -0.117 61.138 61.300 -0.074 0.000 1.426 76 I CB 1.174 39.140 38.000 -0.056 0.000 1.381 76 I HN -0.197 nan 8.210 nan 0.000 0.571 77 V N 6.265 126.126 119.914 -0.088 0.000 2.690 77 V HA 0.041 4.161 4.120 0.000 0.000 0.240 77 V C -0.312 175.827 176.094 0.075 0.000 1.078 77 V CA 0.706 62.985 62.300 -0.034 0.000 1.102 77 V CB -0.026 31.745 31.823 -0.086 0.000 0.800 77 V HN 0.790 nan 8.190 nan 0.000 0.479 78 Y N -2.136 118.162 120.300 -0.003 0.000 2.656 78 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 78 Y C -1.432 174.462 175.900 -0.011 0.000 1.179 78 Y CA -2.402 55.693 58.100 -0.010 0.000 1.050 78 Y CB 0.937 39.393 38.460 -0.006 0.000 1.308 78 Y HN -0.057 nan 8.280 nan 0.000 0.456 79 I N 2.997 123.745 120.570 0.297 0.000 2.499 79 I HA 0.660 4.830 4.170 0.000 0.000 0.288 79 I C -0.754 175.465 176.117 0.170 0.000 1.048 79 I CA -0.682 60.723 61.300 0.175 0.000 1.062 79 I CB 2.247 40.268 38.000 0.035 0.000 1.238 79 I HN 0.836 nan 8.210 nan 0.000 0.426 80 S N 5.739 121.541 115.700 0.170 0.000 2.595 80 S HA 0.631 5.101 4.470 0.000 0.000 0.281 80 S C -0.637 173.996 174.600 0.056 0.000 1.117 80 S CA -1.118 57.131 58.200 0.081 0.000 0.873 80 S CB 2.400 65.638 63.200 0.064 0.000 1.108 80 S HN 0.422 nan 8.310 nan 0.000 0.477 81 R N 0.574 121.087 120.500 0.023 0.000 2.543 81 R HA 0.650 4.990 4.340 0.000 0.000 0.277 81 R C 0.582 176.898 176.300 0.028 0.000 1.074 81 R CA 0.379 56.491 56.100 0.019 0.000 1.076 81 R CB 0.826 31.129 30.300 0.006 0.000 0.993 81 R HN 0.971 nan 8.270 nan 0.000 0.459 82 G N 0.988 109.806 108.800 0.029 0.000 2.788 82 G HA2 0.324 4.284 3.960 0.000 0.000 0.293 82 G HA3 0.324 4.284 3.960 0.000 0.000 0.293 82 G C -1.126 173.787 174.900 0.022 0.000 1.392 82 G CA -0.327 44.791 45.100 0.029 0.000 0.810 82 G HN 0.290 nan 8.290 nan 0.000 0.508 83 K N 0.000 120.412 120.400 0.020 0.000 2.780 83 K HA 0.000 4.320 4.320 0.000 0.000 0.191 83 K CA 0.000 56.296 56.287 0.015 0.000 0.838 83 K CB 0.000 32.507 32.500 0.011 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543