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 3jtt_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQRTPKIQV YSRHPPENGK PNFLNcYVSG FHPSDIEVDL LKNGEKMGKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPNEKDEYA cRVNHVTLSG PRTVKWDRDM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 I N 3.545 124.121 120.570 0.010 0.000 2.534 2 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 2 I C -1.656 174.495 176.117 0.057 0.000 1.077 2 I CA -0.192 61.122 61.300 0.023 0.000 1.051 2 I CB 2.110 40.110 38.000 -0.001 0.000 1.234 2 I HN 0.798 nan 8.210 nan 0.000 0.425 3 Q N 7.299 127.163 119.800 0.105 0.000 2.312 3 Q HA 0.558 4.898 4.340 -0.000 0.000 0.263 3 Q C -1.082 175.041 176.000 0.205 0.000 0.995 3 Q CA -0.986 54.935 55.803 0.197 0.000 0.853 3 Q CB 2.481 31.342 28.738 0.205 0.000 1.300 3 Q HN 0.519 nan 8.270 nan 0.000 0.448 4 R N 0.961 121.623 120.500 0.270 0.000 2.540 4 R HA 0.409 4.749 4.340 -0.000 0.000 0.287 4 R C -0.064 176.351 176.300 0.192 0.000 0.980 4 R CA -0.517 55.704 56.100 0.202 0.000 0.966 4 R CB 1.697 32.106 30.300 0.182 0.000 1.106 4 R HN 0.494 nan 8.270 nan 0.000 0.480 5 T N 2.967 117.597 114.554 0.126 0.000 2.882 5 T HA 0.316 4.666 4.350 -0.000 0.000 0.287 5 T C -2.323 172.408 174.700 0.052 0.000 1.014 5 T CA -1.594 60.552 62.100 0.076 0.000 1.049 5 T CB 0.930 69.842 68.868 0.073 0.000 1.001 5 T HN 0.285 nan 8.240 nan 0.000 0.525 6 P HA 0.435 nan 4.420 nan 0.000 0.296 6 P C -1.220 176.096 177.300 0.027 0.000 1.306 6 P CA -0.682 62.410 63.100 -0.014 0.000 0.818 6 P CB 0.626 32.160 31.700 -0.276 0.000 0.969 7 K N 3.011 123.459 120.400 0.079 0.000 2.172 7 K HA 0.559 4.879 4.320 -0.000 0.000 0.276 7 K C -0.132 176.496 176.600 0.047 0.000 1.013 7 K CA -0.364 55.960 56.287 0.061 0.000 0.913 7 K CB 0.788 33.333 32.500 0.075 0.000 1.055 7 K HN 0.422 nan 8.250 nan 0.000 0.461 8 I N 2.105 122.714 120.570 0.065 0.000 2.509 8 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 8 I C -0.593 175.621 176.117 0.162 0.000 1.020 8 I CA -0.861 60.491 61.300 0.087 0.000 1.088 8 I CB 1.930 39.960 38.000 0.049 0.000 1.267 8 I HN 0.395 nan 8.210 nan 0.000 0.430 9 Q N 4.818 124.773 119.800 0.259 0.000 2.304 9 Q HA 0.582 4.922 4.340 -0.000 0.000 0.270 9 Q C -1.471 174.787 176.000 0.431 0.000 1.035 9 Q CA -0.797 55.221 55.803 0.358 0.000 0.781 9 Q CB 3.607 32.602 28.738 0.429 0.000 1.261 9 Q HN 0.450 nan 8.270 nan 0.000 0.444 10 V N 3.719 123.871 119.914 0.397 0.000 2.384 10 V HA 0.629 4.748 4.120 -0.000 0.000 0.287 10 V C -0.894 175.525 176.094 0.541 0.000 1.020 10 V CA -0.624 61.868 62.300 0.319 0.000 0.850 10 V CB 0.083 32.067 31.823 0.268 0.000 0.987 10 V HN 0.763 nan 8.190 nan 0.000 0.436 11 Y N 1.684 122.086 120.300 0.171 0.000 2.788 11 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 11 Y C -0.392 175.503 175.900 -0.008 0.000 1.287 11 Y CA -1.293 56.959 58.100 0.253 0.000 1.068 11 Y CB 1.023 39.614 38.460 0.219 0.000 1.340 11 Y HN 0.521 nan 8.280 nan 0.000 0.449 12 S N 0.509 116.375 115.700 0.278 0.000 2.537 12 S HA 0.460 4.930 4.470 -0.000 0.000 0.301 12 S C 0.640 175.360 174.600 0.200 0.000 1.092 12 S CA -0.662 57.612 58.200 0.124 0.000 1.048 12 S CB 2.352 65.724 63.200 0.286 0.000 1.053 12 S HN 1.012 nan 8.310 nan 0.000 0.501 13 R N 0.934 121.487 120.500 0.088 0.000 2.094 13 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 13 R C 0.154 176.335 176.300 -0.199 0.000 1.137 13 R CA 1.496 57.544 56.100 -0.086 0.000 0.943 13 R CB -0.240 29.945 30.300 -0.190 0.000 0.850 13 R HN 0.784 nan 8.270 nan 0.000 0.433 14 H N -0.708 118.464 119.070 0.172 0.000 2.651 14 H HA 0.337 4.893 4.556 -0.000 0.000 0.353 14 H C -2.276 173.150 175.328 0.165 0.000 1.178 14 H CA -2.707 53.424 56.048 0.137 0.000 1.224 14 H CB 1.072 30.898 29.762 0.107 0.000 1.702 14 H HN 0.054 nan 8.280 nan 0.000 0.550 15 P HA -0.010 nan 4.420 nan 0.000 0.262 15 P C -2.319 175.115 177.300 0.223 0.000 1.182 15 P CA -0.640 62.590 63.100 0.217 0.000 0.761 15 P CB -0.274 31.516 31.700 0.150 0.000 0.795 16 P HA 0.123 nan 4.420 nan 0.000 0.271 16 P C -0.633 176.766 177.300 0.164 0.000 1.216 16 P CA 0.332 63.607 63.100 0.291 0.000 0.771 16 P CB 0.818 32.812 31.700 0.489 0.000 0.864 17 E N 2.605 122.865 120.200 0.100 0.000 2.274 17 E HA 0.176 4.526 4.350 -0.000 0.000 0.269 17 E C -0.854 175.762 176.600 0.026 0.000 0.891 17 E CA -0.776 55.657 56.400 0.055 0.000 0.784 17 E CB 0.782 30.501 29.700 0.031 0.000 1.225 17 E HN 0.223 nan 8.360 nan 0.000 0.412 18 N N 2.582 121.305 118.700 0.039 0.000 2.374 18 N HA 0.092 4.832 4.740 -0.000 0.000 0.269 18 N C 0.854 176.365 175.510 0.002 0.000 1.310 18 N CA 1.673 54.742 53.050 0.031 0.000 0.877 18 N CB 0.757 39.267 38.487 0.039 0.000 1.096 18 N HN 0.883 nan 8.380 nan 0.000 0.484 19 G N 1.228 110.017 108.800 -0.019 0.000 2.195 19 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 19 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 19 G C 0.208 175.072 174.900 -0.059 0.000 0.984 19 G CA 0.273 45.353 45.100 -0.033 0.000 0.633 19 G HN 0.650 nan 8.290 nan 0.000 0.525 20 K N 1.466 121.821 120.400 -0.075 0.000 2.213 20 K HA 0.567 4.887 4.320 -0.000 0.000 0.270 20 K C -2.362 174.147 176.600 -0.152 0.000 1.002 20 K CA -2.200 54.035 56.287 -0.087 0.000 0.868 20 K CB 1.405 33.872 32.500 -0.056 0.000 1.093 20 K HN -0.015 nan 8.250 nan 0.000 0.454 21 P HA 0.026 nan 4.420 nan 0.000 0.266 21 P C -0.950 176.246 177.300 -0.174 0.000 1.193 21 P CA 0.014 62.998 63.100 -0.194 0.000 0.770 21 P CB 0.545 32.169 31.700 -0.127 0.000 0.836 22 N N 0.814 119.361 118.700 -0.256 0.000 3.308 22 N HA 0.437 5.177 4.740 -0.000 0.000 0.276 22 N C -1.939 173.556 175.510 -0.025 0.000 1.533 22 N CA -0.498 52.523 53.050 -0.047 0.000 0.878 22 N CB 0.693 39.102 38.487 -0.129 0.000 1.566 22 N HN 0.085 nan 8.380 nan 0.000 0.546 23 F N 0.938 121.025 119.950 0.229 0.000 2.507 23 F HA 0.497 5.023 4.527 -0.000 0.000 0.325 23 F C -0.038 175.796 175.800 0.056 0.000 1.116 23 F CA -0.784 57.335 58.000 0.199 0.000 0.930 23 F CB 1.570 40.619 39.000 0.082 0.000 1.146 23 F HN 0.232 nan 8.300 nan 0.000 0.447 24 L N 5.304 126.419 121.223 -0.180 0.000 2.265 24 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 24 L C -0.768 175.869 176.870 -0.388 0.000 1.058 24 L CA -0.079 54.269 54.840 -0.820 0.000 0.809 24 L CB 0.007 41.149 42.059 -1.528 0.000 1.179 24 L HN 0.448 nan 8.230 nan 0.000 0.429 25 N N 3.644 122.054 118.700 -0.483 0.000 2.405 25 N HA 0.413 5.153 4.740 -0.000 0.000 0.299 25 N C -1.359 173.906 175.510 -0.410 0.000 1.075 25 N CA -0.343 52.441 53.050 -0.443 0.000 0.884 25 N CB 1.815 39.813 38.487 -0.815 0.000 1.194 25 N HN 0.604 nan 8.380 nan 0.000 0.491 26 c N 3.606 122.146 118.600 -0.099 0.000 2.407 26 c HA 0.390 4.960 4.570 -0.000 0.000 0.328 26 c C -1.074 173.168 174.090 0.255 0.000 1.137 26 c CA -0.790 55.568 56.329 0.048 0.000 1.390 26 c CB -1.378 41.154 42.510 0.036 0.000 1.989 26 c HN 0.676 nan 8.230 nan 0.000 0.432 27 Y N 6.850 127.267 120.300 0.195 0.000 2.404 27 Y HA 0.558 5.108 4.550 -0.000 0.000 0.344 27 Y C 0.021 176.080 175.900 0.265 0.000 0.970 27 Y CA -0.476 57.796 58.100 0.288 0.000 1.180 27 Y CB 1.028 39.721 38.460 0.387 0.000 1.138 27 Y HN 0.662 nan 8.280 nan 0.000 0.510 28 V N 3.625 123.502 119.914 -0.062 0.000 2.483 28 V HA 0.952 5.072 4.120 -0.000 0.000 0.295 28 V C -0.494 175.597 176.094 -0.005 0.000 1.035 28 V CA -0.193 62.077 62.300 -0.051 0.000 0.896 28 V CB 0.972 32.770 31.823 -0.040 0.000 0.986 28 V HN 0.851 nan 8.190 nan 0.000 0.447 29 S N 1.553 117.316 115.700 0.105 0.000 2.615 29 S HA 0.809 5.278 4.470 -0.000 0.000 0.269 29 S C 0.493 175.215 174.600 0.202 0.000 1.161 29 S CA 0.104 58.379 58.200 0.125 0.000 0.817 29 S CB 1.101 64.201 63.200 -0.167 0.000 1.131 29 S HN 2.668 nan 8.310 nan 0.000 0.467 30 G N 0.318 109.154 108.800 0.060 0.000 2.143 30 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.248 30 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.248 30 G C -0.247 174.713 174.900 0.100 0.000 0.991 30 G CA 0.560 45.697 45.100 0.061 0.000 0.689 30 G HN 1.751 nan 8.290 nan 0.000 0.522 31 F N -0.913 119.079 119.950 0.071 0.000 2.497 31 F HA 0.920 5.447 4.527 -0.000 0.000 0.331 31 F C -0.006 175.951 175.800 0.260 0.000 1.060 31 F CA -1.881 56.126 58.000 0.013 0.000 0.989 31 F CB 1.524 40.349 39.000 -0.292 0.000 1.245 31 F HN 0.179 nan 8.300 nan 0.000 0.486 32 H N 0.757 120.051 119.070 0.374 0.000 3.087 32 H HA 0.360 4.916 4.556 -0.000 0.000 0.348 32 H C -3.084 172.554 175.328 0.518 0.000 1.092 32 H CA -1.585 54.736 56.048 0.454 0.000 1.285 32 H CB 3.040 32.943 29.762 0.235 0.000 1.875 32 H HN 0.411 nan 8.280 nan 0.000 0.512 33 P HA 0.073 nan 4.420 nan 0.000 0.307 33 P C 0.749 178.138 177.300 0.147 0.000 1.306 33 P CA 0.022 63.125 63.100 0.006 0.000 0.742 33 P CB 0.710 32.411 31.700 0.002 0.000 1.349 34 S N -2.695 112.785 115.700 -0.367 0.000 2.436 34 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 34 S C 0.432 175.015 174.600 -0.028 0.000 1.014 34 S CA 0.447 58.333 58.200 -0.524 0.000 0.950 34 S CB -1.120 61.288 63.200 -1.320 0.000 0.784 34 S HN 0.264 nan 8.310 nan 0.000 0.504 35 D N 1.572 121.942 120.400 -0.050 0.000 2.487 35 D HA 0.443 5.083 4.640 -0.000 0.000 0.243 35 D C -0.512 175.798 176.300 0.016 0.000 1.154 35 D CA 0.750 54.726 54.000 -0.039 0.000 0.876 35 D CB 0.394 41.148 40.800 -0.077 0.000 1.161 35 D HN 0.451 nan 8.370 nan 0.000 0.478 36 I N 1.078 121.620 120.570 -0.045 0.000 2.842 36 I HA 0.141 4.311 4.170 -0.000 0.000 0.297 36 I C -1.216 174.807 176.117 -0.156 0.000 1.380 36 I CA -0.642 60.591 61.300 -0.112 0.000 1.018 36 I CB 1.767 39.566 38.000 -0.335 0.000 1.311 36 I HN 0.109 nan 8.210 nan 0.000 0.439 37 E N 5.582 125.673 120.200 -0.181 0.000 2.113 37 E HA 0.518 4.868 4.350 -0.000 0.000 0.273 37 E C -1.492 174.918 176.600 -0.317 0.000 0.924 37 E CA -0.557 55.722 56.400 -0.201 0.000 0.764 37 E CB 2.069 31.689 29.700 -0.133 0.000 1.104 37 E HN 0.280 nan 8.360 nan 0.000 0.406 38 V N 4.046 123.657 119.914 -0.506 0.000 2.531 38 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 38 V C -0.477 175.337 176.094 -0.466 0.000 1.034 38 V CA -0.845 61.053 62.300 -0.669 0.000 0.865 38 V CB 1.960 32.932 31.823 -1.418 0.000 0.995 38 V HN 0.625 nan 8.190 nan 0.000 0.424 39 D N 3.402 123.645 120.400 -0.263 0.000 2.780 39 D HA 0.509 5.149 4.640 -0.000 0.000 0.242 39 D C -1.131 175.114 176.300 -0.091 0.000 1.135 39 D CA -0.457 53.462 54.000 -0.136 0.000 0.859 39 D CB 2.786 43.532 40.800 -0.090 0.000 1.530 39 D HN 0.179 nan 8.370 nan 0.000 0.493 40 L N 1.858 123.049 121.223 -0.052 0.000 2.312 40 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 40 L C -0.114 176.755 176.870 -0.003 0.000 1.070 40 L CA -0.296 54.521 54.840 -0.039 0.000 0.805 40 L CB 0.783 42.807 42.059 -0.058 0.000 1.174 40 L HN 0.240 nan 8.230 nan 0.000 0.434 41 L N 3.891 125.129 121.223 0.025 0.000 2.333 41 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 41 L C -0.006 176.900 176.870 0.059 0.000 1.004 41 L CA -0.609 54.251 54.840 0.032 0.000 0.820 41 L CB 1.704 43.770 42.059 0.012 0.000 1.247 41 L HN 0.537 nan 8.230 nan 0.000 0.416 42 K N 4.637 125.043 120.400 0.011 0.000 2.334 42 K HA 0.251 4.571 4.320 -0.000 0.000 0.265 42 K C -0.426 176.075 176.600 -0.166 0.000 1.039 42 K CA -0.409 55.782 56.287 -0.161 0.000 0.920 42 K CB 0.467 32.951 32.500 -0.027 0.000 1.160 42 K HN 0.621 nan 8.250 nan 0.000 0.451 43 N N 3.501 122.074 118.700 -0.212 0.000 2.727 43 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 43 N C 0.523 175.995 175.510 -0.063 0.000 1.040 43 N CA 1.315 54.293 53.050 -0.121 0.000 0.712 43 N CB -1.369 37.053 38.487 -0.109 0.000 0.912 43 N HN 1.105 nan 8.380 nan 0.000 0.545 44 G N -1.118 107.655 108.800 -0.045 0.000 2.196 44 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.268 44 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.268 44 G C -0.020 174.867 174.900 -0.021 0.000 0.975 44 G CA 1.034 46.119 45.100 -0.024 0.000 0.648 44 G HN 0.595 nan 8.290 nan 0.000 0.538 45 E N 0.375 120.559 120.200 -0.025 0.000 2.175 45 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 45 E C 0.475 177.071 176.600 -0.007 0.000 0.969 45 E CA -0.770 55.621 56.400 -0.016 0.000 0.796 45 E CB 0.613 30.304 29.700 -0.016 0.000 1.104 45 E HN 0.272 nan 8.360 nan 0.000 0.395 46 K N 3.872 124.268 120.400 -0.007 0.000 2.511 46 K HA -0.028 4.291 4.320 -0.000 0.000 0.280 46 K C -0.048 176.555 176.600 0.005 0.000 1.008 46 K CA 0.289 56.573 56.287 -0.005 0.000 1.050 46 K CB 0.385 32.880 32.500 -0.009 0.000 0.889 46 K HN 0.593 nan 8.250 nan 0.000 0.484 47 M N 2.911 122.517 119.600 0.010 0.000 2.283 47 M HA 0.172 4.652 4.480 -0.000 0.000 0.314 47 M C 1.290 177.599 176.300 0.015 0.000 1.153 47 M CA 0.348 55.662 55.300 0.023 0.000 1.084 47 M CB 1.421 34.040 32.600 0.032 0.000 1.468 47 M HN 0.825 nan 8.290 nan 0.000 0.474 48 G N 1.478 110.289 108.800 0.018 0.000 2.524 48 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 48 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 48 G C -0.178 174.723 174.900 0.002 0.000 1.239 48 G CA 0.664 45.770 45.100 0.010 0.000 0.798 48 G HN 0.617 nan 8.290 nan 0.000 0.557 49 K N 0.415 120.812 120.400 -0.005 0.000 2.679 49 K HA 0.488 4.808 4.320 -0.000 0.000 0.188 49 K C -1.311 175.266 176.600 -0.039 0.000 1.055 49 K CA -0.351 55.926 56.287 -0.017 0.000 1.006 49 K CB 2.369 34.861 32.500 -0.014 0.000 1.317 49 K HN 0.034 nan 8.250 nan 0.000 0.584 50 V N 2.510 122.404 119.914 -0.034 0.000 2.383 50 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 50 V C 0.190 176.216 176.094 -0.113 0.000 1.036 50 V CA -0.529 61.739 62.300 -0.053 0.000 0.889 50 V CB 0.976 32.820 31.823 0.035 0.000 0.985 50 V HN 0.568 nan 8.190 nan 0.000 0.459 51 E N 3.579 123.561 120.200 -0.363 0.000 2.243 51 E HA 0.711 5.061 4.350 -0.000 0.000 0.260 51 E C -1.114 175.116 176.600 -0.617 0.000 0.985 51 E CA -0.797 55.291 56.400 -0.521 0.000 0.858 51 E CB 2.052 31.369 29.700 -0.638 0.000 1.210 51 E HN 0.957 nan 8.360 nan 0.000 0.411 52 H N -2.513 116.283 119.070 -0.456 0.000 2.980 52 H HA 0.398 4.954 4.556 -0.000 0.000 0.367 52 H C -0.644 174.636 175.328 -0.081 0.000 1.206 52 H CA -1.028 54.762 56.048 -0.430 0.000 1.126 52 H CB 0.811 29.859 29.762 -1.189 0.000 1.838 52 H HN 0.450 nan 8.280 nan 0.000 0.552 53 S N 0.682 116.502 115.700 0.200 0.000 2.606 53 S HA 0.097 4.566 4.470 -0.000 0.000 0.257 53 S C -0.260 174.442 174.600 0.169 0.000 1.327 53 S CA -0.597 57.705 58.200 0.169 0.000 0.984 53 S CB 0.309 63.619 63.200 0.183 0.000 0.941 53 S HN 0.690 nan 8.310 nan 0.000 0.576 54 D N 0.656 121.117 120.400 0.100 0.000 2.345 54 D HA 0.229 4.868 4.640 -0.000 0.000 0.247 54 D C 0.050 176.388 176.300 0.063 0.000 1.108 54 D CA -0.417 53.632 54.000 0.081 0.000 0.894 54 D CB 0.580 41.402 40.800 0.037 0.000 1.203 54 D HN 0.467 nan 8.370 nan 0.000 0.430 55 L N 1.911 123.169 121.223 0.058 0.000 2.559 55 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 55 L C 0.110 176.964 176.870 -0.028 0.000 1.205 55 L CA 1.013 55.866 54.840 0.021 0.000 0.907 55 L CB 0.164 42.232 42.059 0.015 0.000 1.153 55 L HN 0.285 nan 8.230 nan 0.000 0.490 56 S N 4.123 119.717 115.700 -0.176 0.000 2.618 56 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 56 S C -0.919 173.371 174.600 -0.517 0.000 1.138 56 S CA -0.642 57.307 58.200 -0.419 0.000 0.844 56 S CB 0.837 63.700 63.200 -0.562 0.000 1.127 56 S HN 0.510 nan 8.310 nan 0.000 0.474 57 F N 0.096 119.851 119.950 -0.325 0.000 2.640 57 F HA 0.896 5.422 4.527 -0.000 0.000 0.324 57 F C 0.074 175.858 175.800 -0.027 0.000 1.077 57 F CA -0.920 56.911 58.000 -0.282 0.000 0.965 57 F CB 0.889 39.663 39.000 -0.377 0.000 1.351 57 F HN 0.427 nan 8.300 nan 0.000 0.487 58 S N 0.020 115.889 115.700 0.282 0.000 2.718 58 S HA 0.291 4.761 4.470 -0.000 0.000 0.292 58 S C 0.965 175.554 174.600 -0.018 0.000 1.125 58 S CA -0.852 57.449 58.200 0.167 0.000 1.013 58 S CB 1.349 64.629 63.200 0.133 0.000 1.192 58 S HN 0.769 nan 8.310 nan 0.000 0.535 59 K N 0.872 121.198 120.400 -0.123 0.000 2.103 59 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 59 K C 0.738 177.041 176.600 -0.495 0.000 1.048 59 K CA 1.874 57.988 56.287 -0.288 0.000 0.930 59 K CB -0.348 32.043 32.500 -0.182 0.000 0.716 59 K HN 0.667 nan 8.250 nan 0.000 0.444 60 D N -2.051 118.172 120.400 -0.295 0.000 2.319 60 D HA -0.099 4.541 4.640 -0.000 0.000 0.230 60 D C -0.246 175.979 176.300 -0.125 0.000 1.094 60 D CA -0.019 53.842 54.000 -0.232 0.000 0.856 60 D CB -0.542 40.218 40.800 -0.067 0.000 0.915 60 D HN 0.456 nan 8.370 nan 0.000 0.517 61 W N 0.019 121.254 121.300 -0.108 0.000 1.619 61 W HA -0.271 4.389 4.660 -0.000 0.000 0.250 61 W C 0.190 176.469 176.519 -0.401 0.000 1.014 61 W CA 0.363 57.513 57.345 -0.324 0.000 0.427 61 W CB -2.499 26.735 29.460 -0.376 0.000 2.027 61 W HN 0.192 nan 8.180 nan 0.000 1.216 62 S N 0.536 116.190 115.700 -0.077 0.000 2.565 62 S HA 0.663 5.133 4.470 -0.000 0.000 0.274 62 S C -0.199 174.229 174.600 -0.287 0.000 1.309 62 S CA -0.705 57.403 58.200 -0.153 0.000 1.043 62 S CB 0.895 64.071 63.200 -0.040 0.000 0.939 62 S HN 0.087 nan 8.310 nan 0.000 0.504 63 F N 1.717 121.448 119.950 -0.364 0.000 2.370 63 F HA 0.536 5.063 4.527 0.000 0.000 0.324 63 F C 0.158 175.593 175.800 -0.609 0.000 1.116 63 F CA -0.581 57.084 58.000 -0.558 0.000 1.123 63 F CB 0.824 39.359 39.000 -0.775 0.000 1.238 63 F HN 0.758 nan 8.300 nan 0.000 0.536 64 Y N -0.105 120.181 120.300 -0.022 0.000 2.513 64 Y HA 0.809 5.359 4.550 -0.000 0.000 0.340 64 Y C -2.023 174.016 175.900 0.232 0.000 1.055 64 Y CA -1.855 56.287 58.100 0.070 0.000 1.020 64 Y CB 0.871 39.365 38.460 0.056 0.000 1.301 64 Y HN 0.467 nan 8.280 nan 0.000 0.453 65 L N 3.952 125.455 121.223 0.466 0.000 2.409 65 L HA 0.579 4.919 4.340 -0.000 0.000 0.262 65 L C -1.584 175.565 176.870 0.465 0.000 0.992 65 L CA -1.173 53.908 54.840 0.402 0.000 0.817 65 L CB 2.597 44.858 42.059 0.336 0.000 1.350 65 L HN 0.738 nan 8.230 nan 0.000 0.411 66 L N 2.135 123.600 121.223 0.402 0.000 2.298 66 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 66 L C -1.397 175.679 176.870 0.343 0.000 1.013 66 L CA 0.033 55.133 54.840 0.434 0.000 0.824 66 L CB 0.730 42.995 42.059 0.344 0.000 1.221 66 L HN 0.259 nan 8.230 nan 0.000 0.418 67 Y N 5.844 126.317 120.300 0.289 0.000 2.326 67 Y HA 0.554 5.103 4.550 -0.000 0.000 0.337 67 Y C -0.565 175.450 175.900 0.192 0.000 1.023 67 Y CA -0.122 58.100 58.100 0.203 0.000 1.143 67 Y CB 0.999 39.506 38.460 0.079 0.000 1.183 67 Y HN 0.580 nan 8.280 nan 0.000 0.485 68 Y N -0.164 120.209 120.300 0.121 0.000 2.562 68 Y HA 0.840 5.390 4.550 -0.000 0.000 0.345 68 Y C -0.744 175.231 175.900 0.124 0.000 1.045 68 Y CA -1.381 56.762 58.100 0.072 0.000 1.028 68 Y CB 1.855 40.342 38.460 0.046 0.000 1.297 68 Y HN 0.487 nan 8.280 nan 0.000 0.463 69 T N 0.787 115.455 114.554 0.189 0.000 2.821 69 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 69 T C -1.701 173.009 174.700 0.017 0.000 1.313 69 T CA -0.716 61.440 62.100 0.094 0.000 1.012 69 T CB 1.775 70.627 68.868 -0.027 0.000 1.298 69 T HN 0.842 nan 8.240 nan 0.000 0.502 70 E N 1.411 121.507 120.200 -0.174 0.000 2.316 70 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 70 E C -0.997 175.537 176.600 -0.110 0.000 1.029 70 E CA -0.334 55.787 56.400 -0.465 0.000 0.871 70 E CB 0.415 29.846 29.700 -0.448 0.000 1.022 70 E HN 0.414 nan 8.360 nan 0.000 0.418 71 F N 0.233 119.941 119.950 -0.404 0.000 2.678 71 F HA 0.474 5.001 4.527 -0.000 0.000 0.308 71 F C -1.506 174.137 175.800 -0.262 0.000 1.118 71 F CA -1.048 56.766 58.000 -0.310 0.000 0.959 71 F CB 1.326 40.045 39.000 -0.468 0.000 1.305 71 F HN 0.107 nan 8.300 nan 0.000 0.443 72 T N 3.935 118.189 114.554 -0.499 0.000 2.809 72 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 72 T C -2.867 171.608 174.700 -0.376 0.000 1.015 72 T CA -1.240 60.548 62.100 -0.519 0.000 0.954 72 T CB 1.316 70.058 68.868 -0.209 0.000 0.950 72 T HN 0.364 nan 8.240 nan 0.000 0.450 73 P HA 0.233 nan 4.420 nan 0.000 0.265 73 P C -0.202 177.180 177.300 0.138 0.000 1.193 73 P CA -0.177 62.930 63.100 0.013 0.000 0.765 73 P CB 0.605 32.361 31.700 0.093 0.000 0.823 74 N N 1.155 120.019 118.700 0.273 0.000 2.989 74 N HA 0.243 4.983 4.740 -0.000 0.000 0.338 74 N C 0.963 176.566 175.510 0.156 0.000 1.369 74 N CA -0.581 52.570 53.050 0.169 0.000 0.794 74 N CB 0.512 39.088 38.487 0.148 0.000 1.359 74 N HN 0.281 nan 8.380 nan 0.000 0.609 75 E N 0.706 120.966 120.200 0.100 0.000 2.079 75 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 75 E C 1.392 178.034 176.600 0.070 0.000 0.961 75 E CA 0.797 57.243 56.400 0.077 0.000 0.823 75 E CB 0.026 29.755 29.700 0.049 0.000 0.789 75 E HN 0.574 nan 8.360 nan 0.000 0.459 76 K N 0.809 121.242 120.400 0.056 0.000 2.097 76 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 76 K C 0.249 176.864 176.600 0.025 0.000 1.050 76 K CA 0.797 57.105 56.287 0.034 0.000 0.938 76 K CB -0.117 32.396 32.500 0.021 0.000 0.718 76 K HN -0.169 nan 8.250 nan 0.000 0.442 77 D N 2.642 123.066 120.400 0.041 0.000 2.424 77 D HA 0.083 4.723 4.640 -0.000 0.000 0.244 77 D C -0.670 175.603 176.300 -0.044 0.000 1.134 77 D CA 0.313 54.285 54.000 -0.046 0.000 0.881 77 D CB 0.937 41.719 40.800 -0.029 0.000 1.191 77 D HN 0.237 nan 8.370 nan 0.000 0.445 78 E N 1.370 121.455 120.200 -0.191 0.000 2.199 78 E HA 0.431 4.780 4.350 -0.000 0.000 0.269 78 E C -0.862 175.598 176.600 -0.234 0.000 0.899 78 E CA -0.760 55.602 56.400 -0.064 0.000 0.772 78 E CB 1.503 31.194 29.700 -0.014 0.000 1.155 78 E HN 0.336 nan 8.360 nan 0.000 0.408 79 Y N 0.706 121.159 120.300 0.255 0.000 2.524 79 Y HA 0.775 5.325 4.550 -0.000 0.000 0.344 79 Y C 0.079 176.081 175.900 0.170 0.000 1.012 79 Y CA -0.805 57.397 58.100 0.170 0.000 1.068 79 Y CB 2.329 40.840 38.460 0.086 0.000 1.249 79 Y HN 0.659 nan 8.280 nan 0.000 0.468 80 A N 0.316 123.271 122.820 0.225 0.000 2.601 80 A HA 0.614 4.934 4.320 -0.000 0.000 0.291 80 A C -1.940 175.684 177.584 0.067 0.000 1.075 80 A CA -0.772 51.356 52.037 0.152 0.000 0.671 80 A CB 0.918 19.983 19.000 0.108 0.000 1.277 80 A HN 0.852 nan 8.150 nan 0.000 0.417 81 c N 0.659 119.288 118.600 0.048 0.000 2.382 81 c HA 0.850 5.420 4.570 -0.000 0.000 0.327 81 c C 0.073 174.151 174.090 -0.020 0.000 1.250 81 c CA -0.441 55.885 56.329 -0.005 0.000 1.707 81 c CB 0.519 43.025 42.510 -0.006 0.000 2.272 81 c HN 0.869 nan 8.230 nan 0.000 0.506 82 R N 4.665 125.131 120.500 -0.057 0.000 2.360 82 R HA 0.713 5.053 4.340 -0.000 0.000 0.318 82 R C -1.573 174.660 176.300 -0.112 0.000 0.950 82 R CA -0.303 55.759 56.100 -0.064 0.000 0.837 82 R CB 1.212 31.480 30.300 -0.053 0.000 1.165 82 R HN 0.690 nan 8.270 nan 0.000 0.458 83 V N 4.446 124.298 119.914 -0.103 0.000 2.555 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 83 V C -0.325 175.707 176.094 -0.104 0.000 1.038 83 V CA -0.841 61.373 62.300 -0.144 0.000 0.887 83 V CB 1.806 33.539 31.823 -0.150 0.000 0.991 83 V HN 0.821 nan 8.190 nan 0.000 0.434 84 N N 2.037 120.668 118.700 -0.114 0.000 2.249 84 N HA 0.498 5.238 4.740 -0.000 0.000 0.296 84 N C -1.733 173.760 175.510 -0.029 0.000 1.051 84 N CA -0.529 52.483 53.050 -0.063 0.000 0.815 84 N CB 1.612 40.059 38.487 -0.066 0.000 1.487 84 N HN 0.899 nan 8.380 nan 0.000 0.475 85 H N 2.445 121.446 119.070 -0.114 0.000 3.046 85 H HA 0.070 4.626 4.556 -0.000 0.000 0.361 85 H C 0.233 175.534 175.328 -0.046 0.000 1.235 85 H CA -0.472 55.513 56.048 -0.105 0.000 1.146 85 H CB 2.089 31.768 29.762 -0.139 0.000 1.859 85 H HN 0.379 nan 8.280 nan 0.000 0.548 86 V N 3.469 123.050 119.914 -0.555 0.000 2.439 86 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 86 V C 1.984 178.036 176.094 -0.069 0.000 1.074 86 V CA 3.223 65.354 62.300 -0.282 0.000 1.076 86 V CB -0.646 30.991 31.823 -0.310 0.000 0.664 86 V HN 0.896 nan 8.190 nan 0.000 0.461 87 T N -2.279 112.339 114.554 0.106 0.000 3.194 87 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 87 T C 0.431 175.204 174.700 0.123 0.000 1.132 87 T CA 0.035 62.242 62.100 0.179 0.000 1.028 87 T CB -0.453 68.595 68.868 0.300 0.000 0.976 87 T HN 0.381 nan 8.240 nan 0.000 0.535 88 L N 0.949 122.226 121.223 0.090 0.000 2.325 88 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 88 L C 1.415 178.300 176.870 0.024 0.000 1.023 88 L CA -0.866 54.006 54.840 0.053 0.000 0.811 88 L CB 1.750 43.836 42.059 0.045 0.000 1.249 88 L HN 0.046 nan 8.230 nan 0.000 0.431 89 S N 1.185 116.896 115.700 0.019 0.000 2.365 89 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 89 S C 0.603 175.204 174.600 0.001 0.000 1.039 89 S CA 1.444 59.650 58.200 0.010 0.000 1.033 89 S CB -0.045 63.161 63.200 0.010 0.000 0.887 89 S HN 0.901 nan 8.310 nan 0.000 0.447 90 G N -0.158 108.642 108.800 -0.000 0.000 2.606 90 G HA2 0.520 4.480 3.960 -0.000 0.000 0.300 90 G HA3 0.520 4.480 3.960 -0.000 0.000 0.300 90 G C -3.436 171.458 174.900 -0.011 0.000 1.360 90 G CA -1.178 43.917 45.100 -0.008 0.000 0.783 90 G HN -0.079 nan 8.290 nan 0.000 0.484 91 P HA 0.167 nan 4.420 nan 0.000 0.263 91 P C -0.391 176.898 177.300 -0.019 0.000 1.175 91 P CA 0.227 63.311 63.100 -0.027 0.000 0.761 91 P CB 0.492 32.173 31.700 -0.031 0.000 0.794 92 R N 1.776 122.262 120.500 -0.022 0.000 2.445 92 R HA 0.520 4.860 4.340 -0.000 0.000 0.308 92 R C -0.949 175.343 176.300 -0.012 0.000 0.961 92 R CA -0.397 55.696 56.100 -0.012 0.000 0.862 92 R CB 0.995 31.291 30.300 -0.007 0.000 1.144 92 R HN 0.340 nan 8.270 nan 0.000 0.447 93 T N 3.556 118.110 114.554 0.001 0.000 2.779 93 T HA 0.359 4.708 4.350 -0.000 0.000 0.280 93 T C -0.924 173.793 174.700 0.028 0.000 0.987 93 T CA -0.489 61.616 62.100 0.009 0.000 0.966 93 T CB 1.537 70.411 68.868 0.010 0.000 0.933 93 T HN 0.278 nan 8.240 nan 0.000 0.442 94 V N 4.704 124.644 119.914 0.043 0.000 2.378 94 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 94 V C 0.185 176.341 176.094 0.104 0.000 1.016 94 V CA -1.124 61.218 62.300 0.070 0.000 0.840 94 V CB 1.264 33.136 31.823 0.081 0.000 0.994 94 V HN 0.757 nan 8.190 nan 0.000 0.431 95 K N 3.307 123.770 120.400 0.105 0.000 2.382 95 K HA 0.119 4.438 4.320 -0.000 0.000 0.275 95 K C -0.393 176.337 176.600 0.217 0.000 1.009 95 K CA -0.313 56.060 56.287 0.143 0.000 0.970 95 K CB 0.949 33.506 32.500 0.095 0.000 0.934 95 K HN 0.688 nan 8.250 nan 0.000 0.479 96 W N 4.357 125.708 121.300 0.085 0.000 2.419 96 W HA 0.035 4.695 4.660 -0.000 0.000 0.312 96 W C -0.531 176.054 176.519 0.110 0.000 1.323 96 W CA -0.223 57.182 57.345 0.099 0.000 1.293 96 W CB 0.261 29.783 29.460 0.103 0.000 1.324 96 W HN 0.446 nan 8.180 nan 0.000 0.512 97 D N 4.992 125.228 120.400 -0.273 0.000 2.280 97 D HA 0.215 4.855 4.640 -0.000 0.000 0.236 97 D C 0.972 176.886 176.300 -0.644 0.000 1.082 97 D CA -0.389 53.378 54.000 -0.389 0.000 0.834 97 D CB 1.075 41.797 40.800 -0.129 0.000 1.100 97 D HN 0.561 nan 8.370 nan 0.000 0.486 98 R N 2.137 122.184 120.500 -0.755 0.000 2.357 98 R HA -0.024 4.316 4.340 -0.000 0.000 0.202 98 R C -0.136 176.046 176.300 -0.198 0.000 1.047 98 R CA 0.864 56.608 56.100 -0.594 0.000 1.034 98 R CB 0.196 30.210 30.300 -0.477 0.000 0.875 98 R HN 0.376 nan 8.270 nan 0.000 0.473 99 D N -1.163 119.147 120.400 -0.150 0.000 2.503 99 D HA 0.176 4.816 4.640 -0.000 0.000 0.218 99 D C 0.027 176.316 176.300 -0.018 0.000 1.183 99 D CA 0.179 54.146 54.000 -0.055 0.000 0.827 99 D CB 0.613 41.382 40.800 -0.053 0.000 1.034 99 D HN -0.013 nan 8.370 nan 0.000 0.510 100 M N 0.000 119.596 119.600 -0.007 0.000 2.572 100 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 100 M CA 0.000 55.324 55.300 0.040 0.000 0.988 100 M CB 0.000 32.620 32.600 0.033 0.000 1.302 100 M HN 0.000 nan 8.290 nan 0.000 0.411