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 1i81_1_F DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.000 12 Q C 0.000 176.003 176.000 0.006 0.000 0.000 12 Q CA 0.000 55.805 55.803 0.004 0.000 0.000 12 Q CB 0.000 28.740 28.738 0.004 0.000 0.000 13 R N 0.548 121.052 120.500 0.006 0.000 2.921 13 R HA 0.234 4.575 4.340 0.001 0.000 0.269 13 R C -2.539 173.764 176.300 0.006 0.000 1.696 13 R CA -1.281 54.825 56.100 0.010 0.000 1.161 13 R CB 1.284 31.594 30.300 0.017 0.000 1.337 13 R HN -0.125 nan 8.270 nan 0.000 0.496 14 P HA -0.074 nan 4.420 nan 0.000 0.221 14 P C 1.062 178.344 177.300 -0.030 0.000 1.150 14 P CA 0.778 63.869 63.100 -0.014 0.000 0.800 14 P CB 0.367 32.058 31.700 -0.014 0.000 0.787 15 L N -0.613 120.601 121.223 -0.016 0.000 2.349 15 L HA -0.175 4.166 4.340 0.001 0.000 0.220 15 L C 1.625 178.490 176.870 -0.007 0.000 1.130 15 L CA 1.128 55.951 54.840 -0.027 0.000 0.791 15 L CB -0.771 41.328 42.059 0.067 0.000 0.918 15 L HN 0.014 nan 8.230 nan 0.000 0.444 16 D N 0.383 120.798 120.400 0.025 0.000 2.144 16 D HA -0.134 4.507 4.640 0.001 0.000 0.200 16 D C 2.291 178.596 176.300 0.008 0.000 0.978 16 D CA 1.310 55.341 54.000 0.051 0.000 0.833 16 D CB -0.001 40.822 40.800 0.038 0.000 0.961 16 D HN 0.294 nan 8.370 nan 0.000 0.470 17 A N 0.857 123.656 122.820 -0.034 0.000 1.958 17 A HA -0.187 4.133 4.320 0.001 0.000 0.221 17 A C 2.341 179.869 177.584 -0.093 0.000 1.178 17 A CA 1.101 53.107 52.037 -0.051 0.000 0.642 17 A CB -0.774 18.192 19.000 -0.057 0.000 0.816 17 A HN 0.236 nan 8.150 nan 0.000 0.453 18 L N -1.229 119.865 121.223 -0.216 0.000 2.072 18 L HA -0.062 4.279 4.340 0.001 0.000 0.205 18 L C 2.868 179.653 176.870 -0.141 0.000 1.079 18 L CA 0.932 55.525 54.840 -0.412 0.000 0.752 18 L CB -0.835 40.531 42.059 -1.155 0.000 0.906 18 L HN 0.495 nan 8.230 nan 0.000 0.436 19 G N 0.310 109.173 108.800 0.105 0.000 2.442 19 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 19 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 19 G C 1.245 176.242 174.900 0.162 0.000 1.141 19 G CA 0.722 46.028 45.100 0.344 0.000 0.763 19 G HN 0.383 nan 8.290 nan 0.000 0.554 20 N N 0.717 119.465 118.700 0.079 0.000 2.550 20 N HA -0.009 4.732 4.740 0.001 0.000 0.186 20 N C 1.470 177.005 175.510 0.042 0.000 1.110 20 N CA 0.654 53.734 53.050 0.050 0.000 0.912 20 N CB 0.259 38.762 38.487 0.026 0.000 0.968 20 N HN 0.205 nan 8.380 nan 0.000 0.448 21 S N 0.133 115.859 115.700 0.044 0.000 2.539 21 S HA 0.263 4.733 4.470 0.001 0.000 0.221 21 S C 0.690 175.328 174.600 0.064 0.000 0.987 21 S CA -0.435 57.786 58.200 0.035 0.000 0.929 21 S CB 0.677 63.878 63.200 0.001 0.000 0.832 21 S HN 0.180 nan 8.310 nan 0.000 0.492 22 L N 2.852 124.140 121.223 0.108 0.000 2.559 22 L HA 0.031 4.371 4.340 0.001 0.000 0.282 22 L C 0.631 177.542 176.870 0.069 0.000 1.232 22 L CA 0.076 54.987 54.840 0.119 0.000 0.885 22 L CB -0.041 42.095 42.059 0.128 0.000 1.131 22 L HN 0.295 nan 8.230 nan 0.000 0.498 23 N N 0.239 118.975 118.700 0.060 0.000 2.828 23 N HA -0.168 4.573 4.740 0.001 0.000 0.248 23 N C -0.526 175.006 175.510 0.036 0.000 1.044 23 N CA 1.134 54.209 53.050 0.041 0.000 0.851 23 N CB -0.799 37.707 38.487 0.032 0.000 1.136 23 N HN 0.608 nan 8.380 nan 0.000 0.572 24 S N 0.203 115.927 115.700 0.039 0.000 2.568 24 S HA 0.619 5.090 4.470 0.001 0.000 0.302 24 S C -2.573 172.046 174.600 0.032 0.000 1.082 24 S CA -1.034 57.185 58.200 0.032 0.000 1.009 24 S CB 2.889 66.106 63.200 0.029 0.000 1.069 24 S HN -0.115 nan 8.310 nan 0.000 0.500 25 P HA 0.277 nan 4.420 nan 0.000 0.271 25 P C -0.827 176.493 177.300 0.033 0.000 1.220 25 P CA -0.266 62.853 63.100 0.032 0.000 0.768 25 P CB 0.494 32.212 31.700 0.029 0.000 0.848 26 V N 1.485 121.422 119.914 0.038 0.000 3.141 26 V HA 0.626 4.747 4.120 0.001 0.000 0.312 26 V C -0.729 175.397 176.094 0.053 0.000 1.157 26 V CA -1.122 61.202 62.300 0.040 0.000 1.041 26 V CB 2.231 34.070 31.823 0.027 0.000 1.071 26 V HN 0.216 nan 8.190 nan 0.000 0.441 27 I N 2.675 123.283 120.570 0.063 0.000 2.389 27 I HA 0.500 4.671 4.170 0.001 0.000 0.288 27 I C -1.095 175.052 176.117 0.051 0.000 0.999 27 I CA -0.573 60.769 61.300 0.071 0.000 1.129 27 I CB 1.842 39.901 38.000 0.099 0.000 1.288 27 I HN 0.404 nan 8.210 nan 0.000 0.444 28 I N 5.778 126.369 120.570 0.034 0.000 2.355 28 I HA 0.330 4.500 4.170 0.001 0.000 0.288 28 I C -0.087 175.969 176.117 -0.102 0.000 0.999 28 I CA -0.906 60.384 61.300 -0.016 0.000 1.163 28 I CB 1.174 39.203 38.000 0.048 0.000 1.316 28 I HN 0.447 nan 8.210 nan 0.000 0.454 29 K N 7.217 127.401 120.400 -0.360 0.000 2.263 29 K HA 0.631 4.951 4.320 0.001 0.000 0.272 29 K C -0.877 175.544 176.600 -0.298 0.000 1.033 29 K CA -0.199 55.800 56.287 -0.481 0.000 0.884 29 K CB 0.701 32.477 32.500 -1.206 0.000 1.107 29 K HN 0.512 nan 8.250 nan 0.000 0.460 30 L N 2.844 123.990 121.223 -0.128 0.000 2.376 30 L HA 0.495 4.836 4.340 0.001 0.000 0.267 30 L C 0.490 177.330 176.870 -0.050 0.000 1.035 30 L CA -1.259 53.550 54.840 -0.052 0.000 0.800 30 L CB 0.972 43.054 42.059 0.039 0.000 1.290 30 L HN 0.496 nan 8.230 nan 0.000 0.462 31 K N 0.104 120.492 120.400 -0.019 0.000 2.276 31 K HA 0.288 4.609 4.320 0.001 0.000 0.259 31 K C 0.793 177.389 176.600 -0.007 0.000 1.001 31 K CA 0.565 56.847 56.287 -0.010 0.000 0.927 31 K CB 0.256 32.757 32.500 0.002 0.000 0.969 31 K HN 0.870 nan 8.250 nan 0.000 0.490 32 G N 1.501 110.298 108.800 -0.006 0.000 2.159 32 G HA2 -0.331 3.629 3.960 0.001 0.000 0.256 32 G HA3 -0.331 3.629 3.960 0.001 0.000 0.256 32 G C 0.222 175.112 174.900 -0.017 0.000 0.977 32 G CA 0.604 45.700 45.100 -0.007 0.000 0.652 32 G HN 0.957 nan 8.290 nan 0.000 0.531 33 D N -1.720 118.666 120.400 -0.024 0.000 3.068 33 D HA -0.195 4.446 4.640 0.001 0.000 0.218 33 D C 0.504 176.768 176.300 -0.059 0.000 1.145 33 D CA 1.898 55.877 54.000 -0.034 0.000 0.896 33 D CB -0.693 40.093 40.800 -0.022 0.000 1.105 33 D HN 1.072 nan 8.370 nan 0.000 0.423 34 R N 0.806 121.269 120.500 -0.063 0.000 2.410 34 R HA 0.478 4.819 4.340 0.001 0.000 0.288 34 R C -0.380 175.843 176.300 -0.128 0.000 1.051 34 R CA -0.337 55.702 56.100 -0.102 0.000 1.021 34 R CB 0.884 31.150 30.300 -0.056 0.000 1.032 34 R HN 0.300 nan 8.270 nan 0.000 0.481 35 E N 3.511 123.574 120.200 -0.227 0.000 2.272 35 E HA 0.315 4.666 4.350 0.001 0.000 0.269 35 E C -1.690 174.709 176.600 -0.336 0.000 0.877 35 E CA -0.669 55.616 56.400 -0.192 0.000 0.755 35 E CB 1.087 30.706 29.700 -0.134 0.000 1.192 35 E HN 0.391 nan 8.360 nan 0.000 0.422 36 F N 1.932 121.851 119.950 -0.053 0.000 2.563 36 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 36 F C -0.068 175.719 175.800 -0.023 0.000 1.076 36 F CA -0.632 57.349 58.000 -0.032 0.000 0.921 36 F CB 2.062 41.044 39.000 -0.030 0.000 1.209 36 F HN 0.286 nan 8.300 nan 0.000 0.462 37 R N 1.386 122.010 120.500 0.207 0.000 2.574 37 R HA 0.792 5.132 4.340 0.001 0.000 0.288 37 R C -0.542 175.829 176.300 0.117 0.000 1.004 37 R CA -1.013 55.158 56.100 0.119 0.000 0.895 37 R CB 2.207 32.546 30.300 0.065 0.000 1.191 37 R HN 0.892 nan 8.270 nan 0.000 0.444 38 G N 0.586 109.436 108.800 0.083 0.000 2.490 38 G HA2 0.321 4.282 3.960 0.001 0.000 0.308 38 G HA3 0.321 4.282 3.960 0.001 0.000 0.308 38 G C -1.705 173.223 174.900 0.046 0.000 1.286 38 G CA -0.530 44.608 45.100 0.063 0.000 0.825 38 G HN 0.258 nan 8.290 nan 0.000 0.479 39 V N 1.186 121.122 119.914 0.038 0.000 2.333 39 V HA 0.374 4.495 4.120 0.001 0.000 0.274 39 V C 0.320 176.438 176.094 0.039 0.000 1.028 39 V CA -0.555 61.767 62.300 0.036 0.000 0.851 39 V CB 1.002 32.844 31.823 0.031 0.000 1.000 39 V HN 0.691 nan 8.190 nan 0.000 0.456 40 L N 7.214 128.466 121.223 0.048 0.000 2.584 40 L HA 0.139 4.480 4.340 0.001 0.000 0.272 40 L C 1.113 178.032 176.870 0.081 0.000 1.195 40 L CA 1.025 55.907 54.840 0.070 0.000 0.920 40 L CB 0.124 42.231 42.059 0.080 0.000 1.173 40 L HN 0.519 nan 8.230 nan 0.000 0.489 41 K N 2.265 122.711 120.400 0.077 0.000 2.435 41 K HA 0.313 4.634 4.320 0.001 0.000 0.199 41 K C 0.126 176.756 176.600 0.051 0.000 1.153 41 K CA 0.302 56.622 56.287 0.054 0.000 0.974 41 K CB 0.599 33.115 32.500 0.027 0.000 0.997 41 K HN 0.603 nan 8.250 nan 0.000 0.547 42 S N -0.162 115.591 115.700 0.087 0.000 2.578 42 S HA 0.630 5.101 4.470 0.001 0.000 0.272 42 S C -2.008 172.682 174.600 0.151 0.000 1.145 42 S CA -0.846 57.370 58.200 0.027 0.000 0.835 42 S CB 0.700 63.883 63.200 -0.029 0.000 1.104 42 S HN 0.149 nan 8.310 nan 0.000 0.458 43 F N 0.891 120.837 119.950 -0.006 0.000 2.725 43 F HA 0.740 5.267 4.527 0.000 0.000 0.309 43 F C -1.192 174.603 175.800 -0.007 0.000 1.132 43 F CA -0.901 57.096 58.000 -0.004 0.000 0.957 43 F CB 0.299 39.297 39.000 -0.003 0.000 1.286 43 F HN 0.590 nan 8.300 nan 0.000 0.440 44 D N 2.143 122.655 120.400 0.187 0.000 2.650 44 D HA 0.412 5.053 4.640 0.001 0.000 0.255 44 D C 1.217 177.596 176.300 0.131 0.000 1.135 44 D CA -0.431 53.609 54.000 0.067 0.000 1.099 44 D CB 0.573 41.399 40.800 0.042 0.000 1.273 44 D HN 0.855 nan 8.370 nan 0.000 0.628 45 L N -2.060 119.125 121.223 -0.064 0.000 2.131 45 L HA -0.028 4.312 4.340 0.001 0.000 0.210 45 L C 1.372 178.160 176.870 -0.138 0.000 1.092 45 L CA 1.092 55.858 54.840 -0.124 0.000 0.759 45 L CB -0.853 41.053 42.059 -0.256 0.000 0.903 45 L HN 0.330 nan 8.230 nan 0.000 0.435 46 H N 0.527 119.637 119.070 0.067 0.000 2.556 46 H HA 0.130 4.687 4.556 0.001 0.000 0.268 46 H C 1.207 176.566 175.328 0.051 0.000 0.996 46 H CA 0.824 56.900 56.048 0.047 0.000 1.157 46 H CB 0.085 29.866 29.762 0.033 0.000 1.355 46 H HN 0.449 nan 8.280 nan 0.000 0.597 47 M N -0.138 119.552 119.600 0.151 0.000 2.976 47 M HA -0.200 4.280 4.480 0.001 0.000 0.209 47 M C -0.627 175.745 176.300 0.120 0.000 0.579 47 M CA 0.161 55.531 55.300 0.118 0.000 0.783 47 M CB -0.951 31.683 32.600 0.057 0.000 2.807 47 M HN 0.186 nan 8.290 nan 0.000 0.362 48 N N 2.233 121.022 118.700 0.148 0.000 2.492 48 N HA 0.572 5.312 4.740 0.001 0.000 0.262 48 N C -0.427 175.155 175.510 0.120 0.000 1.202 48 N CA 0.346 53.457 53.050 0.103 0.000 0.926 48 N CB 0.691 39.237 38.487 0.099 0.000 1.078 48 N HN 0.383 nan 8.380 nan 0.000 0.454 49 L N -1.248 120.021 121.223 0.076 0.000 2.415 49 L HA 0.716 5.057 4.340 0.001 0.000 0.256 49 L C -0.811 176.078 176.870 0.032 0.000 1.010 49 L CA -1.091 53.809 54.840 0.100 0.000 0.826 49 L CB 1.210 43.340 42.059 0.119 0.000 1.405 49 L HN 0.059 nan 8.230 nan 0.000 0.410 50 V N 2.289 122.228 119.914 0.041 0.000 2.459 50 V HA 0.606 4.726 4.120 0.001 0.000 0.295 50 V C -0.173 175.924 176.094 0.005 0.000 1.029 50 V CA -0.352 61.949 62.300 0.002 0.000 0.874 50 V CB 1.572 33.397 31.823 0.002 0.000 0.985 50 V HN 0.655 nan 8.190 nan 0.000 0.438 51 L N 4.038 125.245 121.223 -0.027 0.000 2.342 51 L HA 0.634 4.975 4.340 0.001 0.000 0.271 51 L C -0.601 176.263 176.870 -0.009 0.000 1.008 51 L CA -0.697 54.136 54.840 -0.013 0.000 0.818 51 L CB 2.272 44.313 42.059 -0.030 0.000 1.296 51 L HN 0.553 nan 8.230 nan 0.000 0.427 52 N N 0.632 119.338 118.700 0.009 0.000 2.370 52 N HA 0.291 5.031 4.740 0.001 0.000 0.303 52 N C -0.859 174.664 175.510 0.022 0.000 1.103 52 N CA -0.371 52.687 53.050 0.012 0.000 0.848 52 N CB 1.240 39.735 38.487 0.013 0.000 1.235 52 N HN 0.488 nan 8.380 nan 0.000 0.496 53 D N -0.743 119.671 120.400 0.024 0.000 2.708 53 D HA -0.192 4.449 4.640 0.001 0.000 0.236 53 D C -0.644 175.686 176.300 0.050 0.000 1.146 53 D CA 0.604 54.624 54.000 0.033 0.000 0.662 53 D CB -0.929 39.888 40.800 0.028 0.000 1.059 53 D HN 0.590 nan 8.370 nan 0.000 0.428 54 A N 0.570 123.426 122.820 0.060 0.000 2.425 54 A HA 0.402 4.722 4.320 0.001 0.000 0.249 54 A C 0.505 178.184 177.584 0.159 0.000 1.084 54 A CA 0.124 52.227 52.037 0.111 0.000 0.781 54 A CB 0.771 19.821 19.000 0.083 0.000 1.019 54 A HN 0.188 nan 8.150 nan 0.000 0.490 55 E N 0.898 121.213 120.200 0.191 0.000 2.224 55 E HA 0.329 4.680 4.350 0.001 0.000 0.265 55 E C -1.002 175.636 176.600 0.062 0.000 0.878 55 E CA -0.475 55.998 56.400 0.121 0.000 0.759 55 E CB 2.178 31.910 29.700 0.053 0.000 1.164 55 E HN 0.765 nan 8.360 nan 0.000 0.414 56 E N 4.107 124.251 120.200 -0.093 0.000 2.231 56 E HA 0.518 4.868 4.350 0.001 0.000 0.277 56 E C -1.107 175.317 176.600 -0.293 0.000 0.999 56 E CA -0.630 55.454 56.400 -0.528 0.000 0.827 56 E CB 0.864 30.173 29.700 -0.652 0.000 1.101 56 E HN 0.449 nan 8.360 nan 0.000 0.393 57 L N 0.237 121.277 121.223 -0.305 0.000 2.465 57 L HA 0.695 5.035 4.340 0.001 0.000 0.257 57 L C -1.148 175.630 176.870 -0.154 0.000 0.988 57 L CA -0.990 53.747 54.840 -0.171 0.000 0.827 57 L CB 2.202 44.197 42.059 -0.107 0.000 1.397 57 L HN 0.426 nan 8.230 nan 0.000 0.410 58 E N 0.360 120.499 120.200 -0.102 0.000 2.314 58 E HA 0.287 4.638 4.350 0.001 0.000 0.272 58 E C -1.240 175.329 176.600 -0.052 0.000 0.884 58 E CA -0.731 55.622 56.400 -0.079 0.000 0.753 58 E CB 1.833 31.489 29.700 -0.073 0.000 1.213 58 E HN 0.767 nan 8.360 nan 0.000 0.432 59 D N 1.573 121.949 120.400 -0.040 0.000 2.882 59 D HA -0.263 4.378 4.640 0.001 0.000 0.229 59 D C 0.926 177.212 176.300 -0.024 0.000 1.167 59 D CA 1.657 55.642 54.000 -0.026 0.000 0.759 59 D CB -0.953 39.834 40.800 -0.023 0.000 1.088 59 D HN 1.004 nan 8.370 nan 0.000 0.425 60 G N -0.563 108.220 108.800 -0.030 0.000 2.336 60 G HA2 -0.326 3.634 3.960 0.001 0.000 0.233 60 G HA3 -0.326 3.634 3.960 0.001 0.000 0.233 60 G C 0.095 174.977 174.900 -0.029 0.000 1.053 60 G CA 0.357 45.442 45.100 -0.024 0.000 0.625 60 G HN 0.358 nan 8.290 nan 0.000 0.511 61 E N 1.237 121.418 120.200 -0.031 0.000 2.344 61 E HA 0.409 4.760 4.350 0.001 0.000 0.270 61 E C 0.722 177.296 176.600 -0.043 0.000 1.021 61 E CA -0.263 56.119 56.400 -0.030 0.000 0.887 61 E CB 1.604 31.289 29.700 -0.026 0.000 0.997 61 E HN 0.301 nan 8.360 nan 0.000 0.429 62 V N 3.979 123.871 119.914 -0.037 0.000 2.529 62 V HA -0.059 4.061 4.120 0.001 0.000 0.292 62 V C 1.431 177.498 176.094 -0.045 0.000 1.028 62 V CA 0.620 62.893 62.300 -0.045 0.000 1.074 62 V CB 0.675 32.483 31.823 -0.025 0.000 0.958 62 V HN 0.741 nan 8.190 nan 0.000 0.481 63 T N 4.665 119.179 114.554 -0.066 0.000 3.010 63 T HA 0.146 4.497 4.350 0.001 0.000 0.252 63 T C 0.757 175.437 174.700 -0.033 0.000 1.047 63 T CA 0.583 62.651 62.100 -0.054 0.000 1.140 63 T CB 0.133 68.955 68.868 -0.077 0.000 0.885 63 T HN 0.640 nan 8.240 nan 0.000 0.464 64 R N 0.115 120.597 120.500 -0.030 0.000 2.716 64 R HA 0.548 4.889 4.340 0.001 0.000 0.271 64 R C -1.903 174.419 176.300 0.037 0.000 1.028 64 R CA -0.772 55.333 56.100 0.009 0.000 0.883 64 R CB 1.474 31.789 30.300 0.026 0.000 1.250 64 R HN 0.001 nan 8.270 nan 0.000 0.465 65 R N 1.668 122.199 120.500 0.051 0.000 2.670 65 R HA 0.559 4.899 4.340 0.001 0.000 0.289 65 R C -1.354 174.990 176.300 0.073 0.000 0.965 65 R CA -0.878 55.260 56.100 0.065 0.000 0.899 65 R CB 1.688 32.013 30.300 0.041 0.000 1.173 65 R HN 0.205 nan 8.270 nan 0.000 0.456 66 L N 0.885 122.158 121.223 0.084 0.000 2.439 66 L HA 0.379 4.720 4.340 0.001 0.000 0.270 66 L C 1.219 178.112 176.870 0.038 0.000 0.972 66 L CA -0.190 54.685 54.840 0.059 0.000 0.836 66 L CB 2.015 44.113 42.059 0.064 0.000 1.255 66 L HN 0.911 nan 8.230 nan 0.000 0.404 67 G N 1.453 110.268 108.800 0.024 0.000 2.462 67 G HA2 -0.009 3.951 3.960 0.001 0.000 0.220 67 G HA3 -0.009 3.951 3.960 0.001 0.000 0.220 67 G C 0.356 175.261 174.900 0.009 0.000 1.121 67 G CA 0.994 46.104 45.100 0.017 0.000 0.758 67 G HN 0.518 nan 8.290 nan 0.000 0.559 68 T N -1.737 112.817 114.554 -0.000 0.000 3.159 68 T HA 0.446 4.797 4.350 0.001 0.000 0.343 68 T C -1.739 172.938 174.700 -0.038 0.000 1.364 68 T CA -0.384 61.707 62.100 -0.015 0.000 1.102 68 T CB 2.478 71.339 68.868 -0.012 0.000 1.263 68 T HN 0.258 nan 8.240 nan 0.000 0.477 69 V N 3.433 123.305 119.914 -0.070 0.000 2.932 69 V HA 0.817 4.937 4.120 0.001 0.000 0.307 69 V C -1.838 174.180 176.094 -0.126 0.000 1.147 69 V CA -0.921 61.305 62.300 -0.123 0.000 0.951 69 V CB 2.024 33.706 31.823 -0.236 0.000 1.031 69 V HN 0.818 nan 8.190 nan 0.000 0.426 70 L N 7.411 128.566 121.223 -0.113 0.000 2.280 70 L HA 0.678 5.019 4.340 0.001 0.000 0.287 70 L C -0.720 176.081 176.870 -0.116 0.000 1.023 70 L CA 0.210 54.998 54.840 -0.086 0.000 0.819 70 L CB 1.050 43.079 42.059 -0.050 0.000 1.212 70 L HN 0.606 nan 8.230 nan 0.000 0.420 71 I N 5.280 125.781 120.570 -0.116 0.000 2.354 71 I HA 0.425 4.595 4.170 0.001 0.000 0.292 71 I C 0.229 176.317 176.117 -0.048 0.000 0.989 71 I CA -0.751 60.476 61.300 -0.121 0.000 1.188 71 I CB 1.199 39.102 38.000 -0.162 0.000 1.342 71 I HN 0.528 nan 8.210 nan 0.000 0.457 72 R N 3.694 124.173 120.500 -0.036 0.000 2.389 72 R HA 0.165 4.506 4.340 0.001 0.000 0.295 72 R C 1.323 177.626 176.300 0.006 0.000 1.075 72 R CA 0.004 56.099 56.100 -0.008 0.000 1.005 72 R CB 0.908 31.200 30.300 -0.014 0.000 0.987 72 R HN 0.914 nan 8.270 nan 0.000 0.452 73 G N 2.407 111.227 108.800 0.034 0.000 2.442 73 G HA2 -0.327 3.633 3.960 0.001 0.000 0.219 73 G HA3 -0.327 3.633 3.960 0.001 0.000 0.219 73 G C 1.062 175.981 174.900 0.032 0.000 1.141 73 G CA 0.933 46.060 45.100 0.044 0.000 0.763 73 G HN 0.837 nan 8.290 nan 0.000 0.554 74 D N 0.814 121.229 120.400 0.025 0.000 2.354 74 D HA -0.114 4.526 4.640 0.001 0.000 0.216 74 D C 1.390 177.698 176.300 0.012 0.000 0.970 74 D CA 0.789 54.800 54.000 0.018 0.000 0.905 74 D CB -0.395 40.408 40.800 0.005 0.000 0.903 74 D HN 0.267 nan 8.370 nan 0.000 0.508 75 N N 0.044 118.750 118.700 0.009 0.000 2.299 75 N HA 0.112 4.853 4.740 0.001 0.000 0.187 75 N C 0.549 176.060 175.510 0.002 0.000 1.099 75 N CA -0.075 52.979 53.050 0.008 0.000 0.867 75 N CB 0.992 39.486 38.487 0.011 0.000 0.974 75 N HN 0.352 nan 8.380 nan 0.000 0.477 76 I N 1.011 121.581 120.570 -0.000 0.000 2.529 76 I HA 0.002 4.173 4.170 0.001 0.000 0.284 76 I C 1.428 177.539 176.117 -0.012 0.000 1.082 76 I CA -0.232 61.058 61.300 -0.016 0.000 1.406 76 I CB 1.488 39.482 38.000 -0.010 0.000 1.405 76 I HN -0.237 nan 8.210 nan 0.000 0.548 77 V N 6.186 126.071 119.914 -0.049 0.000 2.581 77 V HA 0.021 4.142 4.120 0.001 0.000 0.240 77 V C -0.267 175.889 176.094 0.103 0.000 1.054 77 V CA 0.830 63.133 62.300 0.004 0.000 1.076 77 V CB -0.089 31.715 31.823 -0.033 0.000 0.748 77 V HN 0.798 nan 8.190 nan 0.000 0.474 78 Y N -2.355 117.949 120.300 0.007 0.000 2.677 78 Y HA 0.738 5.289 4.550 0.002 0.000 0.334 78 Y C -1.414 174.483 175.900 -0.006 0.000 1.196 78 Y CA -2.215 55.883 58.100 -0.004 0.000 1.059 78 Y CB 0.945 39.403 38.460 -0.005 0.000 1.315 78 Y HN -0.063 nan 8.280 nan 0.000 0.455 79 I N 2.566 123.300 120.570 0.273 0.000 2.447 79 I HA 0.441 4.612 4.170 0.001 0.000 0.287 79 I C -0.706 175.522 176.117 0.185 0.000 1.023 79 I CA -0.788 60.605 61.300 0.154 0.000 1.083 79 I CB 2.092 40.103 38.000 0.020 0.000 1.245 79 I HN 0.696 nan 8.210 nan 0.000 0.434 80 S N 8.532 124.353 115.700 0.201 0.000 2.566 80 S HA 0.557 5.028 4.470 0.001 0.000 0.324 80 S C -2.268 172.372 174.600 0.067 0.000 1.081 80 S CA -1.425 56.850 58.200 0.124 0.000 1.105 80 S CB 0.952 64.249 63.200 0.161 0.000 0.981 80 S HN 0.368 nan 8.310 nan 0.000 0.464 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.111 63.100 0.019 0.000 0.800 81 P CB 0.000 31.702 31.700 0.003 0.000 0.726