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_A DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 0.000 177.297 177.300 -0.005 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 3 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 4 R N 1.053 121.550 120.500 -0.004 0.000 2.368 4 R HA 0.371 4.710 4.340 -0.001 0.000 0.302 4 R C -1.960 174.331 176.300 -0.015 0.000 1.002 4 R CA -1.939 54.157 56.100 -0.005 0.000 0.929 4 R CB 0.892 31.193 30.300 0.001 0.000 1.073 4 R HN -0.066 nan 8.270 nan 0.000 0.464 5 P HA -0.159 nan 4.420 nan 0.000 0.215 5 P C 1.167 178.424 177.300 -0.071 0.000 1.163 5 P CA 1.408 64.486 63.100 -0.037 0.000 0.894 5 P CB 0.125 31.808 31.700 -0.028 0.000 0.791 6 L N -0.727 120.454 121.223 -0.071 0.000 2.079 6 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 6 L C 1.996 178.794 176.870 -0.119 0.000 1.081 6 L CA 1.492 56.250 54.840 -0.138 0.000 0.752 6 L CB -1.114 40.937 42.059 -0.013 0.000 0.896 6 L HN 0.052 nan 8.230 nan 0.000 0.433 7 D N 0.127 120.509 120.400 -0.029 0.000 2.123 7 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 7 D C 2.236 178.523 176.300 -0.023 0.000 0.992 7 D CA 1.314 55.316 54.000 0.003 0.000 0.833 7 D CB -0.090 40.716 40.800 0.010 0.000 0.954 7 D HN 0.198 nan 8.370 nan 0.000 0.455 8 V N 1.005 120.891 119.914 -0.047 0.000 2.913 8 V HA -0.152 3.968 4.120 -0.001 0.000 0.260 8 V C 2.214 178.261 176.094 -0.077 0.000 1.098 8 V CA 0.660 62.932 62.300 -0.046 0.000 1.121 8 V CB -0.179 31.621 31.823 -0.039 0.000 0.714 8 V HN 0.095 nan 8.190 nan 0.000 0.487 9 L N 0.677 121.801 121.223 -0.164 0.000 2.209 9 L HA 0.066 4.405 4.340 -0.001 0.000 0.207 9 L C 2.084 178.834 176.870 -0.200 0.000 1.094 9 L CA 1.655 56.328 54.840 -0.278 0.000 0.790 9 L CB -0.817 40.886 42.059 -0.594 0.000 0.932 9 L HN 0.392 nan 8.230 nan 0.000 0.447 10 N N -0.329 118.322 118.700 -0.083 0.000 2.120 10 N HA -0.228 4.511 4.740 -0.001 0.000 0.188 10 N C 1.883 177.449 175.510 0.094 0.000 1.024 10 N CA 1.083 54.235 53.050 0.171 0.000 0.852 10 N CB -0.007 38.601 38.487 0.203 0.000 1.003 10 N HN 0.051 nan 8.380 nan 0.000 0.424 11 R N -0.354 120.168 120.500 0.037 0.000 2.211 11 R HA 0.062 4.402 4.340 -0.001 0.000 0.240 11 R C 1.576 177.895 176.300 0.031 0.000 1.144 11 R CA 1.127 57.244 56.100 0.028 0.000 0.992 11 R CB -0.354 29.952 30.300 0.010 0.000 0.869 11 R HN 0.161 nan 8.270 nan 0.000 0.462 12 S N -0.178 115.540 115.700 0.030 0.000 2.575 12 S HA 0.214 4.684 4.470 -0.001 0.000 0.215 12 S C 0.173 174.806 174.600 0.056 0.000 0.966 12 S CA -0.326 57.894 58.200 0.034 0.000 0.911 12 S CB 0.108 63.318 63.200 0.017 0.000 0.780 12 S HN 0.155 nan 8.310 nan 0.000 0.514 13 L N 2.387 123.661 121.223 0.084 0.000 2.601 13 L HA -0.009 4.331 4.340 -0.001 0.000 0.277 13 L C 0.780 177.682 176.870 0.054 0.000 1.219 13 L CA 0.472 55.365 54.840 0.089 0.000 0.915 13 L CB 0.025 42.141 42.059 0.095 0.000 1.160 13 L HN 0.315 nan 8.230 nan 0.000 0.494 14 K N 0.149 120.577 120.400 0.047 0.000 3.512 14 K HA -0.147 4.173 4.320 -0.001 0.000 0.309 14 K C -0.171 176.447 176.600 0.030 0.000 1.350 14 K CA 0.735 57.042 56.287 0.033 0.000 0.960 14 K CB -1.217 31.299 32.500 0.026 0.000 1.290 14 K HN 0.602 nan 8.250 nan 0.000 0.454 15 S N 0.989 116.709 115.700 0.034 0.000 2.532 15 S HA 0.479 4.948 4.470 -0.001 0.000 0.301 15 S C -2.489 172.131 174.600 0.034 0.000 1.083 15 S CA -1.283 56.935 58.200 0.031 0.000 1.025 15 S CB 1.946 65.163 63.200 0.029 0.000 1.056 15 S HN -0.027 nan 8.310 nan 0.000 0.494 16 P HA 0.240 nan 4.420 nan 0.000 0.271 16 P C -0.545 176.779 177.300 0.041 0.000 1.216 16 P CA -0.195 62.928 63.100 0.037 0.000 0.776 16 P CB 0.609 32.330 31.700 0.035 0.000 0.881 17 V N 0.651 120.594 119.914 0.047 0.000 3.156 17 V HA 0.662 4.782 4.120 -0.001 0.000 0.310 17 V C -0.542 175.589 176.094 0.062 0.000 1.234 17 V CA -1.218 61.113 62.300 0.053 0.000 1.065 17 V CB 2.009 33.859 31.823 0.045 0.000 1.088 17 V HN 0.308 nan 8.190 nan 0.000 0.451 18 I N 0.851 121.465 120.570 0.073 0.000 2.436 18 I HA 0.621 4.790 4.170 -0.001 0.000 0.289 18 I C -1.136 174.985 176.117 0.007 0.000 1.010 18 I CA -0.917 60.422 61.300 0.064 0.000 1.098 18 I CB 2.165 40.231 38.000 0.111 0.000 1.266 18 I HN 0.451 nan 8.210 nan 0.000 0.434 19 V N 5.679 125.569 119.914 -0.039 0.000 2.376 19 V HA 0.433 4.553 4.120 -0.001 0.000 0.287 19 V C -0.120 175.825 176.094 -0.249 0.000 1.015 19 V CA -0.749 61.471 62.300 -0.132 0.000 0.834 19 V CB 1.526 33.340 31.823 -0.015 0.000 1.001 19 V HN 0.586 nan 8.190 nan 0.000 0.428 20 R N 4.996 125.116 120.500 -0.633 0.000 2.221 20 R HA 0.606 4.946 4.340 -0.001 0.000 0.327 20 R C -0.895 175.221 176.300 -0.306 0.000 1.033 20 R CA -0.125 55.620 56.100 -0.592 0.000 0.887 20 R CB 0.318 29.904 30.300 -1.189 0.000 1.057 20 R HN 0.709 nan 8.270 nan 0.000 0.455 21 L N 3.437 124.581 121.223 -0.133 0.000 2.387 21 L HA 0.488 4.827 4.340 -0.001 0.000 0.266 21 L C 0.427 177.276 176.870 -0.034 0.000 1.059 21 L CA -1.108 53.704 54.840 -0.046 0.000 0.801 21 L CB 1.100 43.176 42.059 0.029 0.000 1.223 21 L HN 0.479 nan 8.230 nan 0.000 0.456 22 K N 0.505 120.900 120.400 -0.008 0.000 2.368 22 K HA 0.340 4.660 4.320 -0.001 0.000 0.282 22 K C 0.650 177.252 176.600 0.003 0.000 1.035 22 K CA 0.742 57.031 56.287 0.003 0.000 0.973 22 K CB 0.720 33.226 32.500 0.010 0.000 0.957 22 K HN 0.889 nan 8.250 nan 0.000 0.474 23 G N 1.198 110.000 108.800 0.003 0.000 2.316 23 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.203 23 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.203 23 G C 0.732 175.629 174.900 -0.005 0.000 0.999 23 G CA 0.087 45.188 45.100 0.000 0.000 0.649 23 G HN 1.071 nan 8.290 nan 0.000 0.489 24 G N -0.554 108.240 108.800 -0.010 0.000 2.231 24 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.206 24 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.206 24 G C 0.442 175.320 174.900 -0.036 0.000 0.996 24 G CA 0.767 45.858 45.100 -0.014 0.000 0.645 24 G HN 0.835 nan 8.290 nan 0.000 0.498 25 R N 0.759 121.231 120.500 -0.047 0.000 2.707 25 R HA 0.603 4.942 4.340 -0.001 0.000 0.270 25 R C -0.029 176.212 176.300 -0.097 0.000 1.083 25 R CA 0.185 56.236 56.100 -0.082 0.000 1.182 25 R CB 0.541 30.784 30.300 -0.095 0.000 1.084 25 R HN 0.454 nan 8.270 nan 0.000 0.528 26 E N 0.284 120.394 120.200 -0.150 0.000 2.369 26 E HA 0.393 4.743 4.350 -0.001 0.000 0.270 26 E C -1.422 175.045 176.600 -0.222 0.000 0.909 26 E CA -0.651 55.671 56.400 -0.129 0.000 0.775 26 E CB 2.023 31.662 29.700 -0.101 0.000 1.270 26 E HN 0.258 nan 8.360 nan 0.000 0.445 27 F N 0.739 120.647 119.950 -0.071 0.000 2.547 27 F HA 0.450 4.977 4.527 -0.001 0.000 0.316 27 F C -0.229 175.548 175.800 -0.038 0.000 1.121 27 F CA -0.675 57.297 58.000 -0.046 0.000 0.911 27 F CB 1.802 40.776 39.000 -0.044 0.000 1.179 27 F HN 0.070 nan 8.300 nan 0.000 0.443 28 R N 2.436 123.037 120.500 0.167 0.000 2.480 28 R HA 0.815 5.155 4.340 -0.001 0.000 0.306 28 R C -0.370 176.005 176.300 0.124 0.000 0.958 28 R CA -0.924 55.239 56.100 0.105 0.000 0.861 28 R CB 1.967 32.297 30.300 0.049 0.000 1.171 28 R HN 0.873 nan 8.270 nan 0.000 0.445 29 G N 0.451 109.308 108.800 0.095 0.000 2.428 29 G HA2 0.146 4.106 3.960 -0.001 0.000 0.304 29 G HA3 0.146 4.106 3.960 -0.001 0.000 0.304 29 G C -1.302 173.629 174.900 0.052 0.000 1.303 29 G CA -0.598 44.548 45.100 0.077 0.000 0.825 29 G HN 0.302 nan 8.290 nan 0.000 0.484 30 T N 1.144 115.723 114.554 0.041 0.000 2.749 30 T HA 0.394 4.744 4.350 -0.001 0.000 0.295 30 T C 0.070 174.790 174.700 0.033 0.000 0.936 30 T CA -0.117 62.004 62.100 0.034 0.000 1.060 30 T CB 1.211 70.096 68.868 0.029 0.000 0.904 30 T HN 0.587 nan 8.240 nan 0.000 0.500 31 L N 3.715 124.962 121.223 0.040 0.000 2.407 31 L HA 0.283 4.623 4.340 -0.001 0.000 0.282 31 L C 0.722 177.627 176.870 0.059 0.000 1.110 31 L CA 0.332 55.204 54.840 0.052 0.000 0.863 31 L CB 0.267 42.364 42.059 0.063 0.000 1.207 31 L HN 0.621 nan 8.230 nan 0.000 0.454 32 D N 2.594 123.021 120.400 0.046 0.000 2.388 32 D HA 0.323 4.963 4.640 -0.001 0.000 0.208 32 D C 0.462 176.779 176.300 0.029 0.000 1.035 32 D CA 0.830 54.849 54.000 0.032 0.000 0.875 32 D CB 0.589 41.395 40.800 0.011 0.000 0.984 32 D HN 0.672 nan 8.370 nan 0.000 0.508 33 G N -1.281 107.552 108.800 0.055 0.000 2.506 33 G HA2 0.487 4.446 3.960 -0.001 0.000 0.292 33 G HA3 0.487 4.446 3.960 -0.001 0.000 0.292 33 G C -1.905 173.061 174.900 0.110 0.000 1.425 33 G CA -0.459 44.643 45.100 0.004 0.000 0.788 33 G HN 0.171 nan 8.290 nan 0.000 0.490 34 Y N -1.251 119.043 120.300 -0.010 0.000 2.774 34 Y HA 0.700 5.249 4.550 -0.001 0.000 0.346 34 Y C -1.419 174.477 175.900 -0.007 0.000 1.222 34 Y CA -0.931 57.164 58.100 -0.007 0.000 1.088 34 Y CB 0.782 39.239 38.460 -0.006 0.000 1.354 34 Y HN 0.905 nan 8.280 nan 0.000 0.455 35 D N 0.107 120.621 120.400 0.189 0.000 2.781 35 D HA 0.413 5.053 4.640 -0.001 0.000 0.295 35 D C 0.422 176.806 176.300 0.140 0.000 1.143 35 D CA -0.689 53.357 54.000 0.077 0.000 1.076 35 D CB 0.738 41.547 40.800 0.016 0.000 1.444 35 D HN 0.581 nan 8.370 nan 0.000 0.567 36 I N -0.777 119.765 120.570 -0.046 0.000 2.394 36 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 36 I C 1.465 177.516 176.117 -0.109 0.000 1.136 36 I CA 1.018 62.255 61.300 -0.104 0.000 1.425 36 I CB -0.568 37.298 38.000 -0.223 0.000 1.079 36 I HN 0.358 nan 8.210 nan 0.000 0.425 37 H N 0.210 119.311 119.070 0.052 0.000 2.559 37 H HA 0.050 4.606 4.556 -0.000 0.000 0.273 37 H C 1.300 176.651 175.328 0.039 0.000 1.000 37 H CA 0.343 56.411 56.048 0.035 0.000 1.195 37 H CB 0.092 29.868 29.762 0.023 0.000 1.368 37 H HN 0.157 nan 8.280 nan 0.000 0.592 38 M N 0.487 120.169 119.600 0.136 0.000 2.879 38 M HA -0.225 4.255 4.480 -0.001 0.000 0.210 38 M C -1.211 175.152 176.300 0.105 0.000 0.550 38 M CA -0.078 55.285 55.300 0.105 0.000 0.732 38 M CB -0.716 31.919 32.600 0.059 0.000 2.662 38 M HN 0.247 nan 8.290 nan 0.000 0.516 39 N N 1.546 120.326 118.700 0.133 0.000 2.508 39 N HA 0.583 5.323 4.740 -0.001 0.000 0.264 39 N C -0.515 175.048 175.510 0.089 0.000 1.216 39 N CA 0.339 53.440 53.050 0.085 0.000 0.943 39 N CB 0.660 39.197 38.487 0.084 0.000 1.113 39 N HN 0.446 nan 8.380 nan 0.000 0.447 40 L N 0.399 121.643 121.223 0.034 0.000 2.354 40 L HA 0.602 4.942 4.340 -0.001 0.000 0.264 40 L C -0.520 176.340 176.870 -0.016 0.000 1.008 40 L CA -1.135 53.726 54.840 0.035 0.000 0.819 40 L CB 2.033 44.093 42.059 0.002 0.000 1.339 40 L HN 0.039 nan 8.230 nan 0.000 0.420 41 V N 3.276 123.192 119.914 0.003 0.000 2.444 41 V HA 0.506 4.626 4.120 -0.001 0.000 0.294 41 V C -0.276 175.803 176.094 -0.024 0.000 1.022 41 V CA -0.344 61.941 62.300 -0.026 0.000 0.850 41 V CB 1.816 33.631 31.823 -0.012 0.000 0.992 41 V HN 0.474 nan 8.190 nan 0.000 0.426 42 L N 5.686 126.873 121.223 -0.059 0.000 2.362 42 L HA 0.659 4.998 4.340 -0.001 0.000 0.271 42 L C -0.741 176.117 176.870 -0.021 0.000 1.002 42 L CA -0.583 54.236 54.840 -0.035 0.000 0.818 42 L CB 2.231 44.256 42.059 -0.057 0.000 1.298 42 L HN 0.402 nan 8.230 nan 0.000 0.420 43 L N 1.446 122.672 121.223 0.005 0.000 2.334 43 L HA 0.433 4.772 4.340 -0.001 0.000 0.272 43 L C -0.410 176.477 176.870 0.028 0.000 1.020 43 L CA -0.924 53.923 54.840 0.012 0.000 0.812 43 L CB 1.381 43.447 42.059 0.011 0.000 1.264 43 L HN 0.625 nan 8.230 nan 0.000 0.439 44 D N 1.505 121.924 120.400 0.031 0.000 2.886 44 D HA -0.160 4.480 4.640 -0.001 0.000 0.221 44 D C -0.242 176.093 176.300 0.058 0.000 1.227 44 D CA 0.873 54.897 54.000 0.039 0.000 0.746 44 D CB -0.409 40.409 40.800 0.030 0.000 0.935 44 D HN 0.645 nan 8.370 nan 0.000 0.399 45 A N 1.349 124.222 122.820 0.088 0.000 2.350 45 A HA 0.711 5.031 4.320 -0.001 0.000 0.318 45 A C -0.017 177.662 177.584 0.158 0.000 1.132 45 A CA -0.712 51.411 52.037 0.144 0.000 0.811 45 A CB 1.751 20.878 19.000 0.211 0.000 1.313 45 A HN 0.152 nan 8.150 nan 0.000 0.454 46 E N 0.438 120.720 120.200 0.138 0.000 2.248 46 E HA 0.393 4.743 4.350 -0.001 0.000 0.267 46 E C -1.189 175.304 176.600 -0.178 0.000 0.877 46 E CA -0.591 55.818 56.400 0.015 0.000 0.759 46 E CB 2.461 32.154 29.700 -0.012 0.000 1.182 46 E HN 0.674 nan 8.360 nan 0.000 0.418 47 E N 3.110 123.079 120.200 -0.384 0.000 2.197 47 E HA 0.362 4.712 4.350 -0.001 0.000 0.281 47 E C -1.026 175.339 176.600 -0.392 0.000 0.995 47 E CA -0.454 55.467 56.400 -0.798 0.000 0.808 47 E CB 0.850 30.048 29.700 -0.836 0.000 1.093 47 E HN 0.399 nan 8.360 nan 0.000 0.394 48 I N 3.473 123.837 120.570 -0.344 0.000 2.509 48 I HA 0.209 4.378 4.170 -0.001 0.000 0.293 48 I C -0.727 175.301 176.117 -0.148 0.000 1.020 48 I CA -0.723 60.465 61.300 -0.186 0.000 1.088 48 I CB 1.997 39.923 38.000 -0.123 0.000 1.267 48 I HN 0.391 nan 8.210 nan 0.000 0.430 49 Q N 5.084 124.822 119.800 -0.104 0.000 2.303 49 Q HA 0.382 4.722 4.340 -0.001 0.000 0.267 49 Q C -0.954 175.017 176.000 -0.049 0.000 1.011 49 Q CA -0.591 55.167 55.803 -0.075 0.000 0.740 49 Q CB 0.867 29.561 28.738 -0.072 0.000 1.250 49 Q HN 0.506 nan 8.270 nan 0.000 0.458 50 N N 3.544 122.222 118.700 -0.037 0.000 2.667 50 N HA -0.212 4.528 4.740 -0.001 0.000 0.263 50 N C 0.526 176.023 175.510 -0.022 0.000 1.038 50 N CA 1.595 54.631 53.050 -0.023 0.000 0.749 50 N CB -1.056 37.419 38.487 -0.019 0.000 0.892 50 N HN 1.070 nan 8.380 nan 0.000 0.546 51 G N -1.640 107.147 108.800 -0.022 0.000 2.184 51 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.264 51 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.264 51 G C -0.271 174.615 174.900 -0.023 0.000 0.975 51 G CA 0.717 45.806 45.100 -0.018 0.000 0.642 51 G HN 0.499 nan 8.290 nan 0.000 0.536 52 E N -0.419 119.761 120.200 -0.033 0.000 2.266 52 E HA 0.528 4.877 4.350 -0.001 0.000 0.268 52 E C -0.203 176.366 176.600 -0.051 0.000 0.879 52 E CA -0.855 55.524 56.400 -0.035 0.000 0.762 52 E CB 2.371 32.053 29.700 -0.030 0.000 1.199 52 E HN 0.116 nan 8.360 nan 0.000 0.422 53 V N 2.836 122.722 119.914 -0.047 0.000 2.405 53 V HA 0.002 4.121 4.120 -0.001 0.000 0.264 53 V C 1.376 177.434 176.094 -0.060 0.000 1.048 53 V CA 0.021 62.285 62.300 -0.060 0.000 0.966 53 V CB 0.598 32.397 31.823 -0.041 0.000 1.015 53 V HN 0.615 nan 8.190 nan 0.000 0.477 54 V N 2.631 122.493 119.914 -0.086 0.000 3.590 54 V HA 0.437 4.557 4.120 -0.001 0.000 0.265 54 V C 0.683 176.737 176.094 -0.066 0.000 1.239 54 V CA 0.344 62.600 62.300 -0.073 0.000 1.117 54 V CB -0.316 31.456 31.823 -0.084 0.000 0.818 54 V HN 0.784 nan 8.190 nan 0.000 0.451 55 R N 0.106 120.559 120.500 -0.078 0.000 2.634 55 R HA 0.524 4.863 4.340 -0.001 0.000 0.263 55 R C -1.647 174.642 176.300 -0.019 0.000 1.060 55 R CA -0.579 55.495 56.100 -0.043 0.000 0.898 55 R CB 1.856 32.133 30.300 -0.039 0.000 1.253 55 R HN 0.285 nan 8.270 nan 0.000 0.461 56 K N 2.442 122.853 120.400 0.018 0.000 2.324 56 K HA 0.548 4.868 4.320 -0.001 0.000 0.253 56 K C -1.277 175.362 176.600 0.066 0.000 0.932 56 K CA -0.897 55.415 56.287 0.042 0.000 0.799 56 K CB 2.460 34.976 32.500 0.026 0.000 1.154 56 K HN 0.397 nan 8.250 nan 0.000 0.425 57 V N -1.159 118.811 119.914 0.093 0.000 2.808 57 V HA 0.511 4.631 4.120 -0.001 0.000 0.308 57 V C 0.623 176.753 176.094 0.060 0.000 1.099 57 V CA -0.666 61.683 62.300 0.081 0.000 0.920 57 V CB 1.579 33.471 31.823 0.115 0.000 1.014 57 V HN 0.845 nan 8.190 nan 0.000 0.425 58 G N 2.500 111.322 108.800 0.037 0.000 2.471 58 G HA2 0.327 4.287 3.960 -0.001 0.000 0.219 58 G HA3 0.327 4.287 3.960 -0.001 0.000 0.219 58 G C 0.540 175.451 174.900 0.018 0.000 1.125 58 G CA 0.947 46.062 45.100 0.026 0.000 0.775 58 G HN 1.829 nan 8.290 nan 0.000 0.548 59 S N -2.606 113.101 115.700 0.012 0.000 2.580 59 S HA 0.516 4.986 4.470 -0.001 0.000 0.281 59 S C -1.612 172.967 174.600 -0.035 0.000 1.129 59 S CA -0.398 57.795 58.200 -0.010 0.000 0.862 59 S CB 2.013 65.205 63.200 -0.012 0.000 1.090 59 S HN 0.962 nan 8.310 nan 0.000 0.451 60 V N 1.353 121.216 119.914 -0.084 0.000 2.969 60 V HA 0.760 4.880 4.120 -0.001 0.000 0.304 60 V C -1.688 174.306 176.094 -0.167 0.000 1.192 60 V CA -0.486 61.725 62.300 -0.149 0.000 0.962 60 V CB 2.028 33.683 31.823 -0.280 0.000 1.045 60 V HN 1.115 nan 8.190 nan 0.000 0.428 61 V N 7.662 127.492 119.914 -0.140 0.000 2.347 61 V HA 0.531 4.650 4.120 -0.001 0.000 0.280 61 V C 0.019 176.030 176.094 -0.138 0.000 1.021 61 V CA -0.293 61.941 62.300 -0.110 0.000 0.847 61 V CB 1.308 33.093 31.823 -0.063 0.000 0.990 61 V HN 0.701 nan 8.190 nan 0.000 0.444 62 I N 5.303 125.782 120.570 -0.151 0.000 2.359 62 I HA 0.456 4.625 4.170 -0.001 0.000 0.294 62 I C 0.636 176.715 176.117 -0.063 0.000 0.987 62 I CA -0.640 60.575 61.300 -0.143 0.000 1.225 62 I CB 1.090 38.969 38.000 -0.201 0.000 1.366 62 I HN 0.384 nan 8.210 nan 0.000 0.466 63 R N 3.817 124.290 120.500 -0.044 0.000 2.449 63 R HA 0.083 4.423 4.340 -0.001 0.000 0.296 63 R C 1.193 177.492 176.300 -0.003 0.000 1.047 63 R CA 0.209 56.297 56.100 -0.019 0.000 1.018 63 R CB 1.071 31.358 30.300 -0.022 0.000 0.962 63 R HN 0.958 nan 8.270 nan 0.000 0.428 64 G N 3.091 111.906 108.800 0.024 0.000 2.469 64 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 64 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 64 G C 1.131 176.048 174.900 0.028 0.000 1.150 64 G CA 0.533 45.657 45.100 0.040 0.000 0.763 64 G HN 0.626 nan 8.290 nan 0.000 0.561 65 D N 0.395 120.808 120.400 0.022 0.000 2.149 65 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 65 D C 2.749 179.056 176.300 0.012 0.000 1.001 65 D CA 1.944 55.954 54.000 0.016 0.000 0.849 65 D CB -0.233 40.569 40.800 0.004 0.000 0.939 65 D HN 0.459 nan 8.370 nan 0.000 0.449 66 T N -2.005 112.553 114.554 0.007 0.000 3.148 66 T HA 0.098 4.448 4.350 -0.001 0.000 0.253 66 T C 0.886 175.587 174.700 0.002 0.000 1.134 66 T CA -0.239 61.865 62.100 0.007 0.000 1.051 66 T CB 0.045 68.920 68.868 0.012 0.000 0.959 66 T HN -0.199 nan 8.240 nan 0.000 0.525 67 V N 1.785 121.698 119.914 -0.002 0.000 2.546 67 V HA 0.262 4.382 4.120 -0.001 0.000 0.284 67 V C 1.334 177.424 176.094 -0.006 0.000 1.050 67 V CA -0.481 61.807 62.300 -0.020 0.000 0.981 67 V CB 1.602 33.414 31.823 -0.018 0.000 0.990 67 V HN 0.193 nan 8.190 nan 0.000 0.474 68 V N 3.872 123.765 119.914 -0.035 0.000 2.690 68 V HA 0.276 4.396 4.120 -0.001 0.000 0.240 68 V C 0.195 176.387 176.094 0.164 0.000 1.078 68 V CA 1.030 63.362 62.300 0.053 0.000 1.102 68 V CB 0.078 31.944 31.823 0.071 0.000 0.800 68 V HN 0.852 nan 8.190 nan 0.000 0.479 69 F N -2.201 117.757 119.950 0.013 0.000 2.713 69 F HA 0.815 5.342 4.527 -0.001 0.000 0.311 69 F C -1.553 174.250 175.800 0.006 0.000 1.141 69 F CA -1.393 56.609 58.000 0.003 0.000 0.939 69 F CB 1.409 40.410 39.000 0.001 0.000 1.325 69 F HN -0.308 nan 8.300 nan 0.000 0.453 70 V N 2.218 122.317 119.914 0.308 0.000 2.577 70 V HA 0.782 4.902 4.120 -0.001 0.000 0.303 70 V C -0.828 175.413 176.094 0.245 0.000 1.042 70 V CA -0.186 62.218 62.300 0.173 0.000 0.872 70 V CB 1.532 33.382 31.823 0.045 0.000 0.998 70 V HN 1.156 nan 8.190 nan 0.000 0.423 71 S N 4.552 120.391 115.700 0.232 0.000 2.588 71 S HA 0.841 5.310 4.470 -0.001 0.000 0.275 71 S C -3.206 171.453 174.600 0.099 0.000 1.130 71 S CA -1.795 56.499 58.200 0.158 0.000 0.855 71 S CB 2.648 65.958 63.200 0.183 0.000 1.116 71 S HN 0.410 nan 8.310 nan 0.000 0.472 72 P HA 0.367 nan 4.420 nan 0.000 0.274 72 P C -0.476 176.855 177.300 0.052 0.000 1.260 72 P CA -0.288 62.839 63.100 0.046 0.000 0.793 72 P CB 0.161 31.879 31.700 0.030 0.000 1.048 73 A N 1.747 124.593 122.820 0.043 0.000 2.561 73 A HA 0.211 4.530 4.320 -0.001 0.000 0.234 73 A C -1.541 176.065 177.584 0.036 0.000 1.055 73 A CA -0.408 51.654 52.037 0.041 0.000 0.756 73 A CB -1.890 17.129 19.000 0.032 0.000 0.986 73 A HN 0.473 nan 8.150 nan 0.000 0.505 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.118 63.100 0.030 0.000 0.800 74 P CB 0.000 31.718 31.700 0.030 0.000 0.726