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 1i4k_1_F DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.296 177.300 -0.006 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 3 P CB 0.000 31.696 31.700 -0.006 0.000 0.000 4 R N 1.966 122.463 120.500 -0.006 0.000 2.664 4 R HA 0.448 4.690 4.340 -0.163 0.000 0.286 4 R C -1.951 174.338 176.300 -0.018 0.000 0.967 4 R CA -2.147 53.948 56.100 -0.008 0.000 0.933 4 R CB 0.670 30.968 30.300 -0.002 0.000 1.146 4 R HN 0.188 nan 8.270 nan 0.000 0.468 5 P HA -0.196 nan 4.420 nan 0.000 0.217 5 P C 1.271 178.527 177.300 -0.074 0.000 1.162 5 P CA 1.145 64.221 63.100 -0.040 0.000 0.901 5 P CB 0.233 31.915 31.700 -0.030 0.000 0.793 6 L N -0.529 120.658 121.223 -0.061 0.000 2.191 6 L HA -0.152 4.090 4.340 -0.163 0.000 0.212 6 L C 1.757 178.583 176.870 -0.074 0.000 1.103 6 L CA 1.894 56.680 54.840 -0.090 0.000 0.769 6 L CB -1.703 40.371 42.059 0.024 0.000 0.908 6 L HN 0.106 nan 8.230 nan 0.000 0.438 7 D N -0.410 119.976 120.400 -0.022 0.000 2.183 7 D HA -0.085 4.457 4.640 -0.163 0.000 0.203 7 D C 2.290 178.577 176.300 -0.022 0.000 0.969 7 D CA 0.760 54.763 54.000 0.005 0.000 0.842 7 D CB 0.370 41.177 40.800 0.012 0.000 0.957 7 D HN 0.175 nan 8.370 nan 0.000 0.484 8 V N 1.282 121.165 119.914 -0.051 0.000 2.809 8 V HA -0.143 3.879 4.120 -0.163 0.000 0.256 8 V C 2.538 178.581 176.094 -0.086 0.000 1.080 8 V CA 0.731 63.001 62.300 -0.050 0.000 1.102 8 V CB -0.250 31.547 31.823 -0.044 0.000 0.705 8 V HN 0.183 nan 8.190 nan 0.000 0.475 9 L N 0.145 121.254 121.223 -0.190 0.000 2.005 9 L HA -0.147 4.095 4.340 -0.163 0.000 0.207 9 L C 2.610 179.389 176.870 -0.152 0.000 1.072 9 L CA 1.685 56.328 54.840 -0.329 0.000 0.744 9 L CB -0.760 40.768 42.059 -0.885 0.000 0.895 9 L HN 0.393 nan 8.230 nan 0.000 0.433 10 N N 1.039 119.728 118.700 -0.018 0.000 2.132 10 N HA -0.245 4.397 4.740 -0.163 0.000 0.191 10 N C 1.842 177.417 175.510 0.109 0.000 1.015 10 N CA 1.582 54.762 53.050 0.217 0.000 0.864 10 N CB 0.000 38.615 38.487 0.213 0.000 1.006 10 N HN 0.326 nan 8.380 nan 0.000 0.430 11 R N -0.371 120.157 120.500 0.047 0.000 2.237 11 R HA 0.075 4.317 4.340 -0.163 0.000 0.219 11 R C 1.640 177.960 176.300 0.033 0.000 1.080 11 R CA 0.859 56.978 56.100 0.033 0.000 0.995 11 R CB 0.014 30.323 30.300 0.015 0.000 0.875 11 R HN 0.123 nan 8.270 nan 0.000 0.462 12 S N 0.557 116.276 115.700 0.032 0.000 2.575 12 S HA 0.175 4.547 4.470 -0.163 0.000 0.215 12 S C 0.560 175.194 174.600 0.056 0.000 0.966 12 S CA -0.212 58.008 58.200 0.033 0.000 0.911 12 S CB 0.148 63.356 63.200 0.014 0.000 0.780 12 S HN 0.137 nan 8.310 nan 0.000 0.514 13 L N 2.010 123.283 121.223 0.084 0.000 2.485 13 L HA 0.101 4.343 4.340 -0.163 0.000 0.275 13 L C 0.869 177.772 176.870 0.055 0.000 1.207 13 L CA 0.218 55.111 54.840 0.089 0.000 0.855 13 L CB 0.110 42.229 42.059 0.100 0.000 1.114 13 L HN 0.234 nan 8.230 nan 0.000 0.485 14 K N -0.115 120.313 120.400 0.046 0.000 3.407 14 K HA -0.166 4.056 4.320 -0.163 0.000 0.312 14 K C -0.221 176.397 176.600 0.031 0.000 1.302 14 K CA 0.654 56.961 56.287 0.033 0.000 0.931 14 K CB -1.196 31.320 32.500 0.027 0.000 1.257 14 K HN 0.630 nan 8.250 nan 0.000 0.454 15 S N 0.178 115.899 115.700 0.035 0.000 2.600 15 S HA 0.521 4.893 4.470 -0.163 0.000 0.300 15 S C -2.608 172.013 174.600 0.036 0.000 1.087 15 S CA -1.255 56.964 58.200 0.032 0.000 0.965 15 S CB 2.197 65.415 63.200 0.031 0.000 1.089 15 S HN -0.035 nan 8.310 nan 0.000 0.496 16 P HA 0.343 nan 4.420 nan 0.000 0.280 16 P C -0.877 176.450 177.300 0.045 0.000 1.244 16 P CA -0.297 62.827 63.100 0.040 0.000 0.784 16 P CB 0.790 32.512 31.700 0.036 0.000 0.913 17 V N 1.132 121.077 119.914 0.051 0.000 3.130 17 V HA 0.629 4.651 4.120 -0.163 0.000 0.310 17 V C -0.547 175.588 176.094 0.068 0.000 1.158 17 V CA -1.228 61.108 62.300 0.059 0.000 1.029 17 V CB 2.184 34.037 31.823 0.051 0.000 1.057 17 V HN 0.305 nan 8.190 nan 0.000 0.436 18 I N 1.811 122.430 120.570 0.083 0.000 2.378 18 I HA 0.611 4.683 4.170 -0.163 0.000 0.291 18 I C -0.936 175.187 176.117 0.010 0.000 0.992 18 I CA -0.917 60.425 61.300 0.071 0.000 1.154 18 I CB 2.046 40.117 38.000 0.118 0.000 1.315 18 I HN 0.453 nan 8.210 nan 0.000 0.448 19 V N 6.781 126.667 119.914 -0.046 0.000 2.407 19 V HA 0.414 4.436 4.120 -0.163 0.000 0.291 19 V C -0.001 175.935 176.094 -0.263 0.000 1.018 19 V CA -0.677 61.532 62.300 -0.151 0.000 0.842 19 V CB 1.679 33.486 31.823 -0.026 0.000 0.996 19 V HN 0.681 nan 8.190 nan 0.000 0.426 20 R N 4.479 124.594 120.500 -0.642 0.000 2.457 20 R HA 0.779 5.021 4.340 -0.163 0.000 0.284 20 R C -1.120 175.011 176.300 -0.282 0.000 1.024 20 R CA -0.420 55.365 56.100 -0.524 0.000 1.025 20 R CB 0.995 30.785 30.300 -0.850 0.000 1.063 20 R HN 0.683 nan 8.270 nan 0.000 0.493 21 L N 2.276 123.423 121.223 -0.128 0.000 2.286 21 L HA 0.511 4.753 4.340 -0.163 0.000 0.265 21 L C -0.165 176.686 176.870 -0.031 0.000 1.012 21 L CA -1.299 53.512 54.840 -0.049 0.000 0.818 21 L CB 1.802 43.872 42.059 0.018 0.000 1.337 21 L HN 0.566 nan 8.230 nan 0.000 0.438 22 K N 0.269 120.664 120.400 -0.008 0.000 2.382 22 K HA 0.336 4.558 4.320 -0.163 0.000 0.275 22 K C 0.710 177.311 176.600 0.003 0.000 1.009 22 K CA 0.882 57.170 56.287 0.003 0.000 0.970 22 K CB 0.568 33.074 32.500 0.009 0.000 0.934 22 K HN 0.872 nan 8.250 nan 0.000 0.479 23 G N 0.912 109.714 108.800 0.004 0.000 2.397 23 G HA2 -0.227 3.635 3.960 -0.163 0.000 0.211 23 G HA3 -0.227 3.635 3.960 -0.163 0.000 0.211 23 G C 0.748 175.646 174.900 -0.003 0.000 1.077 23 G CA 0.186 45.286 45.100 0.001 0.000 0.649 23 G HN 1.140 nan 8.290 nan 0.000 0.511 24 G N -0.553 108.241 108.800 -0.010 0.000 2.367 24 G HA2 -0.091 3.771 3.960 -0.163 0.000 0.181 24 G HA3 -0.091 3.771 3.960 -0.163 0.000 0.181 24 G C 0.350 175.229 174.900 -0.035 0.000 1.000 24 G CA 0.740 45.831 45.100 -0.015 0.000 0.693 24 G HN 0.785 nan 8.290 nan 0.000 0.480 25 R N 0.695 121.171 120.500 -0.041 0.000 2.679 25 R HA 0.597 4.839 4.340 -0.163 0.000 0.269 25 R C -0.120 176.130 176.300 -0.084 0.000 1.076 25 R CA 0.249 56.306 56.100 -0.073 0.000 1.160 25 R CB 0.588 30.842 30.300 -0.076 0.000 1.054 25 R HN 0.421 nan 8.270 nan 0.000 0.507 26 E N 0.294 120.411 120.200 -0.139 0.000 2.416 26 E HA 0.407 4.659 4.350 -0.163 0.000 0.273 26 E C -1.464 175.013 176.600 -0.205 0.000 0.935 26 E CA -0.648 55.683 56.400 -0.114 0.000 0.784 26 E CB 1.969 31.611 29.700 -0.097 0.000 1.301 26 E HN 0.251 nan 8.360 nan 0.000 0.454 27 F N 0.725 120.634 119.950 -0.069 0.000 2.556 27 F HA 0.449 4.883 4.527 -0.156 0.000 0.314 27 F C -0.305 175.475 175.800 -0.034 0.000 1.106 27 F CA -0.694 57.280 58.000 -0.044 0.000 0.911 27 F CB 2.059 41.034 39.000 -0.042 0.000 1.190 27 F HN 0.125 nan 8.300 nan 0.000 0.448 28 R N 2.247 122.844 120.500 0.162 0.000 2.480 28 R HA 0.810 5.052 4.340 -0.163 0.000 0.306 28 R C -0.672 175.703 176.300 0.125 0.000 0.958 28 R CA -0.447 55.715 56.100 0.105 0.000 0.861 28 R CB 1.599 31.929 30.300 0.049 0.000 1.171 28 R HN 0.886 nan 8.270 nan 0.000 0.445 29 G N 0.773 109.632 108.800 0.098 0.000 2.430 29 G HA2 0.158 4.020 3.960 -0.163 0.000 0.300 29 G HA3 0.158 4.020 3.960 -0.163 0.000 0.300 29 G C -1.429 173.504 174.900 0.055 0.000 1.330 29 G CA -0.670 44.477 45.100 0.079 0.000 0.813 29 G HN 0.384 nan 8.290 nan 0.000 0.487 30 T N 1.161 115.741 114.554 0.043 0.000 2.749 30 T HA 0.388 4.640 4.350 -0.163 0.000 0.295 30 T C 0.090 174.811 174.700 0.035 0.000 0.936 30 T CA -0.133 61.989 62.100 0.037 0.000 1.060 30 T CB 1.176 70.062 68.868 0.030 0.000 0.904 30 T HN 0.536 nan 8.240 nan 0.000 0.500 31 L N 3.650 124.899 121.223 0.043 0.000 2.456 31 L HA 0.265 4.508 4.340 -0.163 0.000 0.277 31 L C 0.683 177.590 176.870 0.060 0.000 1.124 31 L CA 0.385 55.259 54.840 0.056 0.000 0.880 31 L CB 0.388 42.489 42.059 0.070 0.000 1.192 31 L HN 0.619 nan 8.230 nan 0.000 0.463 32 D N 2.479 122.908 120.400 0.048 0.000 2.417 32 D HA 0.362 4.904 4.640 -0.163 0.000 0.207 32 D C 0.339 176.652 176.300 0.022 0.000 1.075 32 D CA 0.797 54.816 54.000 0.031 0.000 0.851 32 D CB 0.647 41.453 40.800 0.010 0.000 0.976 32 D HN 0.689 nan 8.370 nan 0.000 0.505 33 G N -1.039 107.793 108.800 0.052 0.000 2.451 33 G HA2 0.472 4.334 3.960 -0.163 0.000 0.292 33 G HA3 0.472 4.334 3.960 -0.163 0.000 0.292 33 G C -1.917 173.044 174.900 0.100 0.000 1.427 33 G CA -0.477 44.616 45.100 -0.013 0.000 0.792 33 G HN 0.141 nan 8.290 nan 0.000 0.498 34 Y N -1.400 118.896 120.300 -0.006 0.000 2.810 34 Y HA 0.698 5.246 4.550 -0.003 0.000 0.355 34 Y C -1.381 174.521 175.900 0.003 0.000 1.211 34 Y CA -0.945 57.154 58.100 -0.002 0.000 1.112 34 Y CB 0.652 39.111 38.460 -0.001 0.000 1.383 34 Y HN 0.905 nan 8.280 nan 0.000 0.458 35 D N -0.130 120.399 120.400 0.216 0.000 2.758 35 D HA 0.405 4.947 4.640 -0.163 0.000 0.279 35 D C 0.423 176.829 176.300 0.177 0.000 1.111 35 D CA -0.778 53.294 54.000 0.119 0.000 1.109 35 D CB 0.986 41.832 40.800 0.076 0.000 1.428 35 D HN 0.626 nan 8.370 nan 0.000 0.586 36 I N -0.457 120.130 120.570 0.029 0.000 2.361 36 I HA -0.242 3.830 4.170 -0.163 0.000 0.251 36 I C 1.519 177.580 176.117 -0.092 0.000 1.133 36 I CA 1.020 62.282 61.300 -0.062 0.000 1.413 36 I CB -0.236 37.645 38.000 -0.198 0.000 1.073 36 I HN 0.363 nan 8.210 nan 0.000 0.424 37 H N 0.442 119.544 119.070 0.053 0.000 2.559 37 H HA 0.013 4.469 4.556 -0.166 0.000 0.273 37 H C 1.052 176.402 175.328 0.037 0.000 1.000 37 H CA 0.643 56.712 56.048 0.036 0.000 1.195 37 H CB 0.250 30.027 29.762 0.025 0.000 1.368 37 H HN 0.302 nan 8.280 nan 0.000 0.592 38 M N -0.325 119.363 119.600 0.146 0.000 2.965 38 M HA -0.196 4.186 4.480 -0.163 0.000 0.213 38 M C -0.515 175.844 176.300 0.098 0.000 0.564 38 M CA 0.156 55.514 55.300 0.097 0.000 0.784 38 M CB -1.881 30.753 32.600 0.057 0.000 2.816 38 M HN 0.190 nan 8.290 nan 0.000 0.409 39 N N 1.329 120.106 118.700 0.128 0.000 2.482 39 N HA 0.736 5.378 4.740 -0.163 0.000 0.260 39 N C -0.003 175.561 175.510 0.090 0.000 1.236 39 N CA 0.190 53.286 53.050 0.077 0.000 0.938 39 N CB 0.921 39.448 38.487 0.065 0.000 1.128 39 N HN 0.399 nan 8.380 nan 0.000 0.448 40 L N -0.180 121.064 121.223 0.036 0.000 2.359 40 L HA 0.640 4.882 4.340 -0.163 0.000 0.256 40 L C -0.763 176.100 176.870 -0.012 0.000 1.026 40 L CA -1.095 53.773 54.840 0.047 0.000 0.828 40 L CB 1.981 44.050 42.059 0.018 0.000 1.406 40 L HN 0.051 nan 8.230 nan 0.000 0.413 41 V N 2.034 121.949 119.914 0.001 0.000 2.531 41 V HA 0.540 4.562 4.120 -0.163 0.000 0.301 41 V C -0.535 175.541 176.094 -0.030 0.000 1.034 41 V CA -0.437 61.843 62.300 -0.033 0.000 0.865 41 V CB 1.924 33.736 31.823 -0.019 0.000 0.995 41 V HN 0.456 nan 8.190 nan 0.000 0.424 42 L N 5.316 126.500 121.223 -0.066 0.000 2.362 42 L HA 0.637 4.879 4.340 -0.163 0.000 0.275 42 L C -0.708 176.151 176.870 -0.018 0.000 0.998 42 L CA -0.526 54.293 54.840 -0.036 0.000 0.820 42 L CB 2.071 44.098 42.059 -0.054 0.000 1.270 42 L HN 0.417 nan 8.230 nan 0.000 0.415 43 L N 1.590 122.817 121.223 0.007 0.000 2.360 43 L HA 0.385 4.627 4.340 -0.163 0.000 0.271 43 L C -0.361 176.527 176.870 0.030 0.000 1.057 43 L CA -0.712 54.137 54.840 0.014 0.000 0.803 43 L CB 1.140 43.207 42.059 0.013 0.000 1.207 43 L HN 0.613 nan 8.230 nan 0.000 0.445 44 D N 1.172 121.592 120.400 0.034 0.000 2.890 44 D HA -0.093 4.449 4.640 -0.163 0.000 0.226 44 D C -0.390 175.949 176.300 0.064 0.000 1.207 44 D CA 1.003 55.029 54.000 0.043 0.000 0.764 44 D CB -0.446 40.374 40.800 0.033 0.000 0.948 44 D HN 0.679 nan 8.370 nan 0.000 0.404 45 A N 1.400 124.278 122.820 0.097 0.000 2.350 45 A HA 0.773 4.995 4.320 -0.163 0.000 0.318 45 A C -0.046 177.639 177.584 0.168 0.000 1.132 45 A CA -0.764 51.371 52.037 0.164 0.000 0.811 45 A CB 1.522 20.670 19.000 0.248 0.000 1.313 45 A HN 0.197 nan 8.150 nan 0.000 0.454 46 E N 0.378 120.661 120.200 0.139 0.000 2.266 46 E HA 0.414 4.666 4.350 -0.163 0.000 0.268 46 E C -1.148 175.311 176.600 -0.236 0.000 0.879 46 E CA -0.640 55.758 56.400 -0.004 0.000 0.762 46 E CB 2.433 32.116 29.700 -0.027 0.000 1.199 46 E HN 0.700 nan 8.360 nan 0.000 0.422 47 E N 2.881 122.815 120.200 -0.443 0.000 2.266 47 E HA 0.411 4.663 4.350 -0.163 0.000 0.277 47 E C -1.042 175.309 176.600 -0.415 0.000 1.018 47 E CA -0.436 55.449 56.400 -0.857 0.000 0.840 47 E CB 0.854 30.104 29.700 -0.750 0.000 1.082 47 E HN 0.403 nan 8.360 nan 0.000 0.395 48 I N 3.596 123.945 120.570 -0.368 0.000 2.499 48 I HA 0.233 4.305 4.170 -0.163 0.000 0.288 48 I C -0.657 175.368 176.117 -0.154 0.000 1.048 48 I CA -0.738 60.444 61.300 -0.196 0.000 1.062 48 I CB 1.912 39.830 38.000 -0.137 0.000 1.238 48 I HN 0.417 nan 8.210 nan 0.000 0.426 49 Q N 5.046 124.781 119.800 -0.109 0.000 2.321 49 Q HA 0.349 4.591 4.340 -0.163 0.000 0.270 49 Q C -0.472 175.497 176.000 -0.052 0.000 1.032 49 Q CA -0.416 55.341 55.803 -0.078 0.000 0.784 49 Q CB 1.765 30.460 28.738 -0.073 0.000 1.264 49 Q HN 0.715 nan 8.270 nan 0.000 0.448 50 N N 2.047 120.725 118.700 -0.038 0.000 2.741 50 N HA -0.247 4.395 4.740 -0.163 0.000 0.251 50 N C 0.422 175.919 175.510 -0.023 0.000 1.112 50 N CA 1.598 54.633 53.050 -0.024 0.000 0.750 50 N CB -1.017 37.457 38.487 -0.022 0.000 1.119 50 N HN 1.005 nan 8.380 nan 0.000 0.561 51 G N -0.816 107.967 108.800 -0.028 0.000 2.136 51 G HA2 -0.309 3.553 3.960 -0.163 0.000 0.242 51 G HA3 -0.309 3.553 3.960 -0.163 0.000 0.242 51 G C -0.370 174.514 174.900 -0.027 0.000 0.989 51 G CA 0.596 45.683 45.100 -0.023 0.000 0.682 51 G HN 0.849 nan 8.290 nan 0.000 0.522 52 E N -0.694 119.483 120.200 -0.038 0.000 2.314 52 E HA 0.645 4.897 4.350 -0.163 0.000 0.272 52 E C -0.309 176.257 176.600 -0.056 0.000 0.884 52 E CA -1.268 55.109 56.400 -0.038 0.000 0.753 52 E CB 2.407 32.089 29.700 -0.031 0.000 1.213 52 E HN 0.181 nan 8.360 nan 0.000 0.432 53 V N 2.771 122.654 119.914 -0.052 0.000 2.585 53 V HA -0.000 4.022 4.120 -0.163 0.000 0.296 53 V C 1.091 177.147 176.094 -0.064 0.000 1.035 53 V CA 0.422 62.682 62.300 -0.066 0.000 1.084 53 V CB 0.936 32.731 31.823 -0.047 0.000 0.953 53 V HN 0.753 nan 8.190 nan 0.000 0.483 54 V N 2.163 122.025 119.914 -0.087 0.000 3.572 54 V HA 0.492 4.514 4.120 -0.163 0.000 0.260 54 V C 0.620 176.676 176.094 -0.063 0.000 1.324 54 V CA 0.072 62.329 62.300 -0.072 0.000 1.068 54 V CB 0.032 31.804 31.823 -0.085 0.000 0.837 54 V HN 0.788 nan 8.190 nan 0.000 0.450 55 R N 0.126 120.579 120.500 -0.079 0.000 2.604 55 R HA 0.653 4.895 4.340 -0.163 0.000 0.270 55 R C -1.413 174.873 176.300 -0.023 0.000 1.052 55 R CA -0.554 55.521 56.100 -0.042 0.000 0.902 55 R CB 2.482 32.765 30.300 -0.029 0.000 1.233 55 R HN 0.184 nan 8.270 nan 0.000 0.455 56 K N 1.800 122.208 120.400 0.012 0.000 2.376 56 K HA 0.555 4.777 4.320 -0.163 0.000 0.257 56 K C -0.965 175.669 176.600 0.057 0.000 0.939 56 K CA -0.828 55.479 56.287 0.034 0.000 0.809 56 K CB 2.352 34.864 32.500 0.020 0.000 1.121 56 K HN 0.394 nan 8.250 nan 0.000 0.425 57 V N -1.121 118.845 119.914 0.086 0.000 2.841 57 V HA 0.522 4.544 4.120 -0.163 0.000 0.310 57 V C 0.842 176.972 176.094 0.060 0.000 1.090 57 V CA -0.751 61.596 62.300 0.078 0.000 0.930 57 V CB 1.587 33.476 31.823 0.109 0.000 1.014 57 V HN 0.834 nan 8.190 nan 0.000 0.425 58 G N 2.131 110.954 108.800 0.038 0.000 2.448 58 G HA2 0.276 4.138 3.960 -0.163 0.000 0.219 58 G HA3 0.276 4.138 3.960 -0.163 0.000 0.219 58 G C 0.555 175.468 174.900 0.021 0.000 1.127 58 G CA 1.054 46.170 45.100 0.027 0.000 0.766 58 G HN 1.777 nan 8.290 nan 0.000 0.552 59 S N -2.113 113.597 115.700 0.017 0.000 2.586 59 S HA 0.540 4.912 4.470 -0.163 0.000 0.277 59 S C -1.245 173.336 174.600 -0.031 0.000 1.131 59 S CA -0.276 57.920 58.200 -0.006 0.000 0.848 59 S CB 1.689 64.883 63.200 -0.011 0.000 1.091 59 S HN 1.170 nan 8.310 nan 0.000 0.453 60 V N -1.352 118.511 119.914 -0.084 0.000 3.048 60 V HA 0.906 4.928 4.120 -0.163 0.000 0.303 60 V C -1.080 174.914 176.094 -0.167 0.000 1.214 60 V CA -0.879 61.330 62.300 -0.151 0.000 0.984 60 V CB 1.376 33.009 31.823 -0.316 0.000 1.054 60 V HN 1.000 nan 8.190 nan 0.000 0.430 61 V N 4.194 124.020 119.914 -0.146 0.000 2.384 61 V HA 0.558 4.580 4.120 -0.163 0.000 0.287 61 V C -0.206 175.800 176.094 -0.148 0.000 1.020 61 V CA -0.288 61.943 62.300 -0.116 0.000 0.850 61 V CB 1.420 33.203 31.823 -0.068 0.000 0.987 61 V HN 0.774 nan 8.190 nan 0.000 0.436 62 I N 5.127 125.606 120.570 -0.152 0.000 2.354 62 I HA 0.465 4.537 4.170 -0.163 0.000 0.292 62 I C 0.483 176.558 176.117 -0.069 0.000 0.989 62 I CA -0.698 60.513 61.300 -0.149 0.000 1.188 62 I CB 1.299 39.171 38.000 -0.213 0.000 1.342 62 I HN 0.400 nan 8.210 nan 0.000 0.457 63 R N 4.043 124.513 120.500 -0.051 0.000 2.421 63 R HA 0.071 4.313 4.340 -0.163 0.000 0.305 63 R C 1.254 177.547 176.300 -0.012 0.000 1.039 63 R CA 0.214 56.296 56.100 -0.029 0.000 1.003 63 R CB 1.004 31.285 30.300 -0.031 0.000 0.959 63 R HN 0.959 nan 8.270 nan 0.000 0.427 64 G N 3.135 111.943 108.800 0.013 0.000 2.556 64 G HA2 -0.366 3.496 3.960 -0.163 0.000 0.220 64 G HA3 -0.366 3.496 3.960 -0.163 0.000 0.220 64 G C 1.109 176.023 174.900 0.023 0.000 1.156 64 G CA 0.928 46.049 45.100 0.034 0.000 0.766 64 G HN 0.722 nan 8.290 nan 0.000 0.583 65 D N -0.178 120.231 120.400 0.015 0.000 2.190 65 D HA -0.153 4.389 4.640 -0.163 0.000 0.200 65 D C 2.157 178.462 176.300 0.008 0.000 0.992 65 D CA 1.684 55.691 54.000 0.011 0.000 0.854 65 D CB -0.229 40.569 40.800 -0.003 0.000 0.936 65 D HN 0.313 nan 8.370 nan 0.000 0.462 66 T N -0.443 114.113 114.554 0.002 0.000 3.100 66 T HA 0.077 4.329 4.350 -0.163 0.000 0.253 66 T C 0.621 175.320 174.700 -0.001 0.000 1.118 66 T CA -0.133 61.969 62.100 0.003 0.000 1.058 66 T CB 0.050 68.921 68.868 0.005 0.000 0.953 66 T HN -0.144 nan 8.240 nan 0.000 0.515 67 V N 2.001 121.912 119.914 -0.004 0.000 2.614 67 V HA 0.171 4.193 4.120 -0.163 0.000 0.291 67 V C 1.316 177.407 176.094 -0.005 0.000 1.049 67 V CA -0.044 62.245 62.300 -0.018 0.000 1.038 67 V CB 1.578 33.393 31.823 -0.014 0.000 0.980 67 V HN 0.156 nan 8.190 nan 0.000 0.481 68 V N 4.139 124.032 119.914 -0.035 0.000 2.627 68 V HA 0.296 4.318 4.120 -0.163 0.000 0.239 68 V C 0.157 176.333 176.094 0.137 0.000 1.077 68 V CA 0.973 63.293 62.300 0.034 0.000 1.103 68 V CB 0.242 32.077 31.823 0.021 0.000 0.802 68 V HN 0.847 nan 8.190 nan 0.000 0.482 69 F N -1.823 118.134 119.950 0.013 0.000 2.693 69 F HA 0.826 5.254 4.527 -0.165 0.000 0.309 69 F C -1.530 174.273 175.800 0.005 0.000 1.129 69 F CA -1.444 56.558 58.000 0.004 0.000 0.948 69 F CB 1.338 40.340 39.000 0.002 0.000 1.315 69 F HN -0.268 nan 8.300 nan 0.000 0.447 70 V N 2.107 122.204 119.914 0.305 0.000 2.638 70 V HA 0.830 4.852 4.120 -0.163 0.000 0.306 70 V C -0.851 175.393 176.094 0.250 0.000 1.052 70 V CA -0.194 62.214 62.300 0.179 0.000 0.885 70 V CB 1.557 33.409 31.823 0.049 0.000 0.999 70 V HN 1.188 nan 8.190 nan 0.000 0.424 71 S N 4.163 120.000 115.700 0.228 0.000 2.537 71 S HA 0.725 5.097 4.470 -0.163 0.000 0.270 71 S C -3.305 171.357 174.600 0.103 0.000 1.142 71 S CA -1.491 56.799 58.200 0.150 0.000 0.870 71 S CB 2.659 65.953 63.200 0.158 0.000 1.112 71 S HN 0.529 nan 8.310 nan 0.000 0.466 72 P HA 0.315 nan 4.420 nan 0.000 0.268 72 P C 0.279 177.612 177.300 0.054 0.000 1.204 72 P CA 0.052 63.181 63.100 0.049 0.000 0.768 72 P CB 0.499 32.218 31.700 0.031 0.000 0.842 73 A N 0.000 122.852 122.820 0.053 0.000 0.000 73 A HA 0.000 4.222 4.320 -0.163 0.000 0.000 73 A CA 0.000 52.068 52.037 0.051 0.000 0.000 73 A CB 0.000 19.028 19.000 0.046 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000