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 3o3a_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 3.725 124.292 120.570 -0.005 0.000 2.826 1 I HA -0.053 4.117 4.170 0.000 0.000 0.295 1 I C -0.234 175.927 176.117 0.073 0.000 1.213 1 I CA 1.034 62.331 61.300 -0.005 0.000 1.436 1 I CB 0.298 38.236 38.000 -0.102 0.000 1.348 1 I HN 0.557 nan 8.210 nan 0.000 0.570 2 Q N 6.933 126.796 119.800 0.105 0.000 2.331 2 Q HA 0.596 4.937 4.340 0.000 0.000 0.272 2 Q C -1.166 174.956 176.000 0.204 0.000 1.062 2 Q CA -0.961 54.959 55.803 0.196 0.000 0.806 2 Q CB 2.894 31.726 28.738 0.156 0.000 1.312 2 Q HN 0.545 nan 8.270 nan 0.000 0.431 3 R N 0.812 121.492 120.500 0.299 0.000 2.628 3 R HA 0.483 4.823 4.340 0.000 0.000 0.288 3 R C -0.917 175.518 176.300 0.224 0.000 0.980 3 R CA -0.687 55.547 56.100 0.225 0.000 0.891 3 R CB 2.132 32.551 30.300 0.198 0.000 1.188 3 R HN 0.467 nan 8.270 nan 0.000 0.450 4 T N 4.702 119.344 114.554 0.146 0.000 2.884 4 T HA 0.188 4.538 4.350 0.000 0.000 0.298 4 T C -2.142 172.580 174.700 0.038 0.000 0.998 4 T CA -1.192 60.959 62.100 0.085 0.000 1.124 4 T CB 0.785 69.703 68.868 0.082 0.000 0.931 4 T HN 0.322 nan 8.240 nan 0.000 0.531 5 P HA 0.226 nan 4.420 nan 0.000 0.271 5 P C -0.703 176.602 177.300 0.009 0.000 1.220 5 P CA -0.543 62.538 63.100 -0.033 0.000 0.768 5 P CB 0.565 32.081 31.700 -0.306 0.000 0.848 6 K N 3.615 124.048 120.400 0.056 0.000 2.248 6 K HA 0.444 4.764 4.320 0.000 0.000 0.281 6 K C 0.004 176.632 176.600 0.046 0.000 1.054 6 K CA -0.241 56.077 56.287 0.052 0.000 0.903 6 K CB 0.090 32.632 32.500 0.069 0.000 1.077 6 K HN 0.422 nan 8.250 nan 0.000 0.474 7 I N 3.346 123.948 120.570 0.054 0.000 2.389 7 I HA 0.249 4.419 4.170 0.000 0.000 0.288 7 I C -0.247 175.951 176.117 0.136 0.000 0.999 7 I CA -0.635 60.706 61.300 0.068 0.000 1.129 7 I CB 1.501 39.520 38.000 0.031 0.000 1.288 7 I HN 0.298 nan 8.210 nan 0.000 0.444 8 Q N 5.669 125.609 119.800 0.233 0.000 2.330 8 Q HA 0.640 4.980 4.340 0.000 0.000 0.269 8 Q C -1.276 174.995 176.000 0.453 0.000 1.022 8 Q CA -0.851 55.138 55.803 0.310 0.000 0.796 8 Q CB 3.365 32.275 28.738 0.286 0.000 1.271 8 Q HN 0.399 nan 8.270 nan 0.000 0.450 9 V N 3.480 123.639 119.914 0.409 0.000 2.495 9 V HA 0.664 4.784 4.120 0.000 0.000 0.298 9 V C -0.978 175.439 176.094 0.537 0.000 1.031 9 V CA -0.721 61.789 62.300 0.351 0.000 0.871 9 V CB 0.516 32.479 31.823 0.233 0.000 0.988 9 V HN 0.777 nan 8.190 nan 0.000 0.432 10 Y N 1.184 121.576 120.300 0.153 0.000 2.732 10 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 10 Y C -0.399 175.532 175.900 0.050 0.000 1.203 10 Y CA -1.277 56.978 58.100 0.259 0.000 1.092 10 Y CB 0.725 39.304 38.460 0.198 0.000 1.345 10 Y HN 0.593 nan 8.280 nan 0.000 0.458 11 S N 1.001 116.896 115.700 0.326 0.000 2.616 11 S HA 0.426 4.897 4.470 0.000 0.000 0.277 11 S C 0.858 175.571 174.600 0.189 0.000 1.234 11 S CA -0.385 57.912 58.200 0.162 0.000 1.028 11 S CB 2.094 65.529 63.200 0.392 0.000 0.988 11 S HN 1.048 nan 8.310 nan 0.000 0.522 12 R N 0.828 121.352 120.500 0.040 0.000 2.073 12 R HA -0.074 4.266 4.340 0.000 0.000 0.234 12 R C 0.120 176.286 176.300 -0.222 0.000 1.134 12 R CA 1.312 57.327 56.100 -0.143 0.000 0.952 12 R CB -0.152 29.934 30.300 -0.356 0.000 0.850 12 R HN 0.789 nan 8.270 nan 0.000 0.433 13 H N -0.686 118.490 119.070 0.176 0.000 2.670 13 H HA 0.354 4.911 4.556 0.000 0.000 0.361 13 H C -2.354 173.075 175.328 0.169 0.000 1.169 13 H CA -2.907 53.225 56.048 0.140 0.000 1.198 13 H CB 1.272 31.100 29.762 0.110 0.000 1.700 13 H HN 0.022 nan 8.280 nan 0.000 0.542 14 P HA 0.034 nan 4.420 nan 0.000 0.262 14 P C -0.559 176.867 177.300 0.210 0.000 1.182 14 P CA 0.091 63.316 63.100 0.210 0.000 0.761 14 P CB 0.322 32.106 31.700 0.140 0.000 0.795 15 A N 3.117 126.087 122.820 0.250 0.000 2.388 15 A HA 0.338 4.658 4.320 0.000 0.000 0.257 15 A C 0.171 177.834 177.584 0.132 0.000 1.095 15 A CA -0.018 52.165 52.037 0.245 0.000 0.791 15 A CB -0.022 19.264 19.000 0.477 0.000 1.029 15 A HN 0.600 nan 8.150 nan 0.000 0.489 16 E N 2.331 122.574 120.200 0.071 0.000 2.278 16 E HA 0.208 4.558 4.350 0.000 0.000 0.272 16 E C -1.193 175.412 176.600 0.008 0.000 0.890 16 E CA -0.851 55.572 56.400 0.037 0.000 0.770 16 E CB 0.829 30.541 29.700 0.020 0.000 1.212 16 E HN 0.682 nan 8.360 nan 0.000 0.415 17 N N 2.239 120.952 118.700 0.022 0.000 2.411 17 N HA 0.137 4.877 4.740 0.000 0.000 0.261 17 N C 0.825 176.328 175.510 -0.012 0.000 1.248 17 N CA 1.763 54.821 53.050 0.013 0.000 0.885 17 N CB 1.002 39.508 38.487 0.031 0.000 1.062 17 N HN 0.879 nan 8.380 nan 0.000 0.471 18 G N 1.037 109.817 108.800 -0.034 0.000 2.175 18 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 18 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 18 G C 0.162 175.028 174.900 -0.056 0.000 0.982 18 G CA 0.437 45.515 45.100 -0.037 0.000 0.641 18 G HN 0.680 nan 8.290 nan 0.000 0.527 19 K N 1.409 121.760 120.400 -0.081 0.000 2.413 19 K HA 0.620 4.940 4.320 0.000 0.000 0.257 19 K C 0.811 177.333 176.600 -0.130 0.000 0.946 19 K CA 0.104 56.343 56.287 -0.079 0.000 0.823 19 K CB 1.161 33.631 32.500 -0.050 0.000 1.109 19 K HN 0.462 nan 8.250 nan 0.000 0.427 20 S N 3.333 118.967 115.700 -0.110 0.000 2.573 20 S HA 0.214 4.684 4.470 0.000 0.000 0.277 20 S C 0.054 174.605 174.600 -0.082 0.000 1.346 20 S CA -0.378 57.736 58.200 -0.143 0.000 1.034 20 S CB 0.586 63.725 63.200 -0.102 0.000 0.879 20 S HN 0.808 nan 8.310 nan 0.000 0.528 21 N N -0.267 118.369 118.700 -0.107 0.000 3.364 21 N HA 0.521 5.261 4.740 0.000 0.000 0.294 21 N C -2.193 173.419 175.510 0.171 0.000 1.562 21 N CA -0.715 52.406 53.050 0.118 0.000 0.862 21 N CB 1.010 39.476 38.487 -0.035 0.000 1.691 21 N HN 0.588 nan 8.380 nan 0.000 0.572 22 F N 0.752 120.838 119.950 0.227 0.000 2.540 22 F HA 0.542 5.069 4.527 0.000 0.000 0.317 22 F C -0.203 175.542 175.800 -0.093 0.000 1.104 22 F CA -0.724 57.346 58.000 0.117 0.000 0.913 22 F CB 1.656 40.653 39.000 -0.006 0.000 1.170 22 F HN 0.237 nan 8.300 nan 0.000 0.450 23 L N 4.619 125.637 121.223 -0.342 0.000 2.296 23 L HA 0.568 4.908 4.340 0.000 0.000 0.286 23 L C -1.065 175.532 176.870 -0.455 0.000 1.023 23 L CA -0.218 54.085 54.840 -0.895 0.000 0.812 23 L CB 0.682 41.753 42.059 -1.648 0.000 1.223 23 L HN 0.461 nan 8.230 nan 0.000 0.421 24 N N 3.458 121.825 118.700 -0.554 0.000 2.269 24 N HA 0.460 5.200 4.740 0.000 0.000 0.304 24 N C -1.576 173.701 175.510 -0.389 0.000 1.072 24 N CA -0.319 52.435 53.050 -0.495 0.000 0.802 24 N CB 2.019 39.844 38.487 -1.103 0.000 1.348 24 N HN 0.643 nan 8.380 nan 0.000 0.484 25 c N 3.571 122.143 118.600 -0.047 0.000 2.407 25 c HA 0.448 5.018 4.570 0.000 0.000 0.328 25 c C -1.124 173.158 174.090 0.319 0.000 1.137 25 c CA -0.739 55.657 56.329 0.112 0.000 1.390 25 c CB -1.260 41.286 42.510 0.059 0.000 1.989 25 c HN 0.674 nan 8.230 nan 0.000 0.432 26 Y N 6.342 126.815 120.300 0.289 0.000 2.328 26 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 26 Y C -0.171 175.893 175.900 0.272 0.000 1.008 26 Y CA -0.581 57.722 58.100 0.337 0.000 1.129 26 Y CB 1.451 40.168 38.460 0.428 0.000 1.185 26 Y HN 0.670 nan 8.280 nan 0.000 0.476 27 V N 3.602 123.459 119.914 -0.095 0.000 2.487 27 V HA 0.905 5.025 4.120 0.000 0.000 0.298 27 V C -0.595 175.464 176.094 -0.058 0.000 1.028 27 V CA -0.339 61.906 62.300 -0.092 0.000 0.860 27 V CB 0.795 32.536 31.823 -0.137 0.000 0.991 27 V HN 0.846 nan 8.190 nan 0.000 0.427 28 S N 2.146 117.852 115.700 0.010 0.000 2.651 28 S HA 0.891 5.361 4.470 0.000 0.000 0.279 28 S C 0.686 175.418 174.600 0.221 0.000 1.148 28 S CA 0.010 58.259 58.200 0.082 0.000 0.837 28 S CB 1.420 64.535 63.200 -0.141 0.000 1.138 28 S HN 2.659 nan 8.310 nan 0.000 0.478 29 G N 0.261 109.146 108.800 0.141 0.000 2.148 29 G HA2 -0.191 3.769 3.960 0.000 0.000 0.254 29 G HA3 -0.191 3.769 3.960 0.000 0.000 0.254 29 G C -0.215 174.772 174.900 0.145 0.000 0.981 29 G CA 0.527 45.696 45.100 0.114 0.000 0.670 29 G HN 1.637 nan 8.290 nan 0.000 0.528 30 F N -0.308 119.696 119.950 0.089 0.000 2.432 30 F HA 0.907 5.435 4.527 0.001 0.000 0.329 30 F C 0.067 176.038 175.800 0.286 0.000 1.076 30 F CA -1.954 56.073 58.000 0.044 0.000 1.018 30 F CB 1.348 40.183 39.000 -0.276 0.000 1.201 30 F HN 0.167 nan 8.300 nan 0.000 0.489 31 H N 1.750 121.055 119.070 0.391 0.000 3.086 31 H HA 0.321 4.877 4.556 0.000 0.000 0.353 31 H C -2.976 172.650 175.328 0.497 0.000 1.134 31 H CA -1.459 54.849 56.048 0.435 0.000 1.248 31 H CB 3.120 33.010 29.762 0.214 0.000 1.878 31 H HN 0.487 nan 8.280 nan 0.000 0.527 32 P HA 0.029 nan 4.420 nan 0.000 0.293 32 P C 0.636 178.027 177.300 0.152 0.000 1.298 32 P CA -0.096 63.115 63.100 0.185 0.000 0.757 32 P CB 0.878 32.662 31.700 0.140 0.000 1.262 33 S N -2.735 112.812 115.700 -0.256 0.000 2.496 33 S HA 0.001 4.471 4.470 0.000 0.000 0.224 33 S C 0.524 175.127 174.600 0.006 0.000 0.996 33 S CA 0.174 58.082 58.200 -0.486 0.000 0.927 33 S CB -0.757 61.724 63.200 -1.199 0.000 0.774 33 S HN 0.298 nan 8.310 nan 0.000 0.524 34 D N 1.739 122.146 120.400 0.012 0.000 2.371 34 D HA 0.484 5.124 4.640 0.000 0.000 0.256 34 D C -0.519 175.817 176.300 0.060 0.000 1.193 34 D CA 0.375 54.375 54.000 -0.000 0.000 0.881 34 D CB 1.000 41.773 40.800 -0.044 0.000 1.143 34 D HN 0.405 nan 8.370 nan 0.000 0.473 35 I N 0.962 121.527 120.570 -0.008 0.000 2.842 35 I HA 0.168 4.338 4.170 0.000 0.000 0.297 35 I C -1.332 174.701 176.117 -0.140 0.000 1.380 35 I CA -0.642 60.606 61.300 -0.086 0.000 1.018 35 I CB 2.008 39.796 38.000 -0.355 0.000 1.311 35 I HN 0.114 nan 8.210 nan 0.000 0.439 36 E N 5.688 125.787 120.200 -0.169 0.000 2.176 36 E HA 0.608 4.958 4.350 0.000 0.000 0.267 36 E C -1.504 174.910 176.600 -0.309 0.000 0.893 36 E CA -0.764 55.519 56.400 -0.195 0.000 0.761 36 E CB 2.723 32.343 29.700 -0.133 0.000 1.133 36 E HN 0.265 nan 8.360 nan 0.000 0.409 37 V N 3.191 122.812 119.914 -0.489 0.000 2.531 37 V HA 0.354 4.475 4.120 0.000 0.000 0.301 37 V C -0.748 175.043 176.094 -0.504 0.000 1.034 37 V CA -0.877 61.025 62.300 -0.663 0.000 0.865 37 V CB 1.915 32.946 31.823 -1.320 0.000 0.995 37 V HN 0.675 nan 8.190 nan 0.000 0.424 38 D N 3.831 124.058 120.400 -0.289 0.000 2.646 38 D HA 0.563 5.203 4.640 0.000 0.000 0.245 38 D C -0.689 175.543 176.300 -0.113 0.000 1.099 38 D CA -0.330 53.573 54.000 -0.162 0.000 0.849 38 D CB 2.958 43.697 40.800 -0.102 0.000 1.448 38 D HN 0.308 nan 8.370 nan 0.000 0.489 39 L N 1.852 123.037 121.223 -0.064 0.000 2.312 39 L HA 0.457 4.797 4.340 0.000 0.000 0.281 39 L C -0.192 176.672 176.870 -0.010 0.000 1.070 39 L CA -0.573 54.245 54.840 -0.037 0.000 0.805 39 L CB 0.850 42.884 42.059 -0.042 0.000 1.174 39 L HN 0.124 nan 8.230 nan 0.000 0.434 40 L N 3.594 124.825 121.223 0.014 0.000 2.342 40 L HA 0.579 4.919 4.340 0.000 0.000 0.271 40 L C -0.395 176.476 176.870 0.001 0.000 1.008 40 L CA -0.726 54.117 54.840 0.005 0.000 0.818 40 L CB 1.949 44.002 42.059 -0.009 0.000 1.296 40 L HN 0.499 nan 8.230 nan 0.000 0.427 41 K N 2.710 123.066 120.400 -0.075 0.000 2.413 41 K HA 0.283 4.603 4.320 0.000 0.000 0.257 41 K C -0.495 175.982 176.600 -0.206 0.000 0.946 41 K CA -0.528 55.590 56.287 -0.281 0.000 0.823 41 K CB 0.856 33.227 32.500 -0.216 0.000 1.109 41 K HN 0.665 nan 8.250 nan 0.000 0.427 42 N N 3.167 121.727 118.700 -0.233 0.000 2.716 42 N HA -0.231 4.509 4.740 0.000 0.000 0.250 42 N C 0.577 176.044 175.510 -0.071 0.000 1.033 42 N CA 1.534 54.510 53.050 -0.123 0.000 0.727 42 N CB -1.251 37.174 38.487 -0.104 0.000 0.950 42 N HN 1.118 nan 8.380 nan 0.000 0.541 43 G N -1.155 107.609 108.800 -0.060 0.000 2.212 43 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 43 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 43 G C -0.132 174.748 174.900 -0.033 0.000 0.978 43 G CA 0.785 45.864 45.100 -0.035 0.000 0.632 43 G HN 0.595 nan 8.290 nan 0.000 0.537 44 E N 0.202 120.378 120.200 -0.040 0.000 2.231 44 E HA 0.443 4.793 4.350 0.000 0.000 0.277 44 E C 0.504 177.089 176.600 -0.025 0.000 0.999 44 E CA -0.921 55.461 56.400 -0.030 0.000 0.827 44 E CB 1.249 30.932 29.700 -0.028 0.000 1.101 44 E HN 0.318 nan 8.360 nan 0.000 0.393 45 R N 3.076 123.564 120.500 -0.020 0.000 2.484 45 R HA 0.075 4.415 4.340 0.000 0.000 0.293 45 R C -0.392 175.902 176.300 -0.009 0.000 1.023 45 R CA -0.052 56.038 56.100 -0.018 0.000 1.037 45 R CB 0.208 30.496 30.300 -0.021 0.000 0.951 45 R HN 0.495 nan 8.270 nan 0.000 0.418 46 I N 5.159 125.727 120.570 -0.002 0.000 2.396 46 I HA -0.011 4.159 4.170 0.000 0.000 0.289 46 I C 1.043 177.161 176.117 0.002 0.000 1.056 46 I CA 0.169 61.473 61.300 0.007 0.000 1.365 46 I CB 1.441 39.452 38.000 0.019 0.000 1.407 46 I HN 0.751 nan 8.210 nan 0.000 0.509 47 E N 5.268 125.469 120.200 0.002 0.000 2.158 47 E HA -0.082 4.268 4.350 0.000 0.000 0.191 47 E C 0.354 176.953 176.600 -0.001 0.000 0.982 47 E CA 0.660 57.061 56.400 0.002 0.000 0.823 47 E CB 0.170 29.870 29.700 0.001 0.000 0.766 47 E HN 0.488 nan 8.360 nan 0.000 0.468 48 K N 1.614 122.009 120.400 -0.008 0.000 2.502 48 K HA 0.226 4.546 4.320 0.000 0.000 0.244 48 K C -0.618 175.955 176.600 -0.044 0.000 1.249 48 K CA -0.014 56.260 56.287 -0.021 0.000 1.193 48 K CB 0.459 32.946 32.500 -0.020 0.000 1.674 48 K HN -0.145 nan 8.250 nan 0.000 0.302 49 V N 1.784 121.675 119.914 -0.039 0.000 2.459 49 V HA 0.241 4.361 4.120 0.000 0.000 0.295 49 V C -0.019 175.992 176.094 -0.138 0.000 1.029 49 V CA -0.798 61.459 62.300 -0.072 0.000 0.874 49 V CB 1.704 33.541 31.823 0.023 0.000 0.985 49 V HN 0.527 nan 8.190 nan 0.000 0.438 50 E N 2.669 122.622 120.200 -0.412 0.000 2.232 50 E HA 0.686 5.036 4.350 0.000 0.000 0.265 50 E C -1.161 175.060 176.600 -0.632 0.000 1.001 50 E CA -0.717 55.359 56.400 -0.540 0.000 0.870 50 E CB 1.903 31.182 29.700 -0.702 0.000 1.175 50 E HN 0.963 nan 8.360 nan 0.000 0.407 51 H N -2.400 116.388 119.070 -0.471 0.000 2.946 51 H HA 0.500 5.056 4.556 0.000 0.000 0.365 51 H C -0.782 174.488 175.328 -0.097 0.000 1.197 51 H CA -1.143 54.630 56.048 -0.458 0.000 1.131 51 H CB 0.962 30.031 29.762 -1.155 0.000 1.849 51 H HN 0.423 nan 8.280 nan 0.000 0.555 52 S N 0.385 116.141 115.700 0.093 0.000 2.624 52 S HA 0.160 4.630 4.470 0.000 0.000 0.263 52 S C -0.365 174.285 174.600 0.084 0.000 1.287 52 S CA -0.892 57.374 58.200 0.110 0.000 0.990 52 S CB 0.565 63.882 63.200 0.194 0.000 0.950 52 S HN 0.669 nan 8.310 nan 0.000 0.561 53 D N 0.919 121.349 120.400 0.051 0.000 2.350 53 D HA 0.194 4.834 4.640 0.000 0.000 0.249 53 D C 0.034 176.366 176.300 0.053 0.000 1.119 53 D CA -0.368 53.660 54.000 0.046 0.000 0.886 53 D CB 0.705 41.514 40.800 0.014 0.000 1.195 53 D HN 0.459 nan 8.370 nan 0.000 0.437 54 L N 1.993 123.253 121.223 0.063 0.000 2.559 54 L HA 0.080 4.420 4.340 0.000 0.000 0.274 54 L C 0.183 177.045 176.870 -0.014 0.000 1.205 54 L CA 0.994 55.858 54.840 0.040 0.000 0.907 54 L CB 0.296 42.378 42.059 0.038 0.000 1.153 54 L HN 0.279 nan 8.230 nan 0.000 0.490 55 S N 3.713 119.298 115.700 -0.193 0.000 2.794 55 S HA 0.900 5.370 4.470 0.000 0.000 0.299 55 S C -1.167 173.170 174.600 -0.440 0.000 1.179 55 S CA -0.411 57.549 58.200 -0.400 0.000 0.838 55 S CB 0.950 63.800 63.200 -0.582 0.000 1.206 55 S HN 0.555 nan 8.310 nan 0.000 0.523 56 F N -0.905 118.839 119.950 -0.344 0.000 2.686 56 F HA 0.819 5.345 4.527 -0.000 0.000 0.311 56 F C -0.348 175.480 175.800 0.047 0.000 1.128 56 F CA -0.920 56.950 58.000 -0.217 0.000 0.946 56 F CB 0.834 39.622 39.000 -0.353 0.000 1.336 56 F HN 0.386 nan 8.300 nan 0.000 0.457 57 S N 0.371 116.269 115.700 0.329 0.000 2.713 57 S HA 0.333 4.803 4.470 0.000 0.000 0.277 57 S C 0.872 175.479 174.600 0.013 0.000 1.168 57 S CA -0.854 57.452 58.200 0.177 0.000 0.994 57 S CB 1.366 64.648 63.200 0.137 0.000 1.054 57 S HN 0.709 nan 8.310 nan 0.000 0.555 58 K N 1.059 121.397 120.400 -0.103 0.000 2.152 58 K HA -0.152 4.168 4.320 0.000 0.000 0.206 58 K C 0.944 177.277 176.600 -0.445 0.000 1.048 58 K CA 1.644 57.771 56.287 -0.266 0.000 0.933 58 K CB -0.241 32.154 32.500 -0.176 0.000 0.721 58 K HN 0.612 nan 8.250 nan 0.000 0.447 59 D N -1.452 118.796 120.400 -0.254 0.000 2.328 59 D HA -0.118 4.522 4.640 0.000 0.000 0.226 59 D C -0.198 176.046 176.300 -0.093 0.000 1.066 59 D CA -0.076 53.810 54.000 -0.189 0.000 0.861 59 D CB -0.404 40.370 40.800 -0.043 0.000 0.912 59 D HN 0.417 nan 8.370 nan 0.000 0.521 60 W N 0.074 121.319 121.300 -0.092 0.000 1.619 60 W HA -0.276 4.384 4.660 -0.000 0.000 0.250 60 W C 0.344 176.607 176.519 -0.427 0.000 1.014 60 W CA 0.448 57.590 57.345 -0.338 0.000 0.427 60 W CB -2.495 26.719 29.460 -0.410 0.000 2.027 60 W HN 0.191 nan 8.180 nan 0.000 1.216 61 S N 0.489 116.156 115.700 -0.055 0.000 2.592 61 S HA 0.650 5.120 4.470 0.000 0.000 0.271 61 S C -0.257 174.182 174.600 -0.269 0.000 1.326 61 S CA -0.629 57.499 58.200 -0.121 0.000 1.024 61 S CB 1.022 64.228 63.200 0.010 0.000 0.921 61 S HN 0.052 nan 8.310 nan 0.000 0.527 62 F N 1.638 121.367 119.950 -0.369 0.000 2.377 62 F HA 0.558 5.086 4.527 0.001 0.000 0.328 62 F C 0.168 175.622 175.800 -0.576 0.000 1.094 62 F CA -0.658 56.972 58.000 -0.616 0.000 1.093 62 F CB 0.920 39.245 39.000 -1.125 0.000 1.214 62 F HN 0.743 nan 8.300 nan 0.000 0.518 63 Y N 0.006 120.311 120.300 0.007 0.000 2.524 63 Y HA 0.859 5.409 4.550 -0.000 0.000 0.347 63 Y C -1.953 174.119 175.900 0.287 0.000 1.005 63 Y CA -1.883 56.291 58.100 0.123 0.000 1.025 63 Y CB 1.235 39.736 38.460 0.068 0.000 1.275 63 Y HN 0.466 nan 8.280 nan 0.000 0.460 64 L N 3.627 125.149 121.223 0.498 0.000 2.472 64 L HA 0.512 4.852 4.340 0.000 0.000 0.260 64 L C -1.717 175.469 176.870 0.526 0.000 0.963 64 L CA -1.058 54.060 54.840 0.463 0.000 0.829 64 L CB 2.623 44.969 42.059 0.477 0.000 1.348 64 L HN 0.752 nan 8.230 nan 0.000 0.408 65 L N 2.257 123.783 121.223 0.506 0.000 2.313 65 L HA 0.539 4.879 4.340 0.000 0.000 0.283 65 L C -1.466 175.636 176.870 0.386 0.000 1.013 65 L CA 0.067 55.228 54.840 0.535 0.000 0.816 65 L CB 1.139 43.458 42.059 0.433 0.000 1.236 65 L HN 0.299 nan 8.230 nan 0.000 0.419 66 Y N 5.432 125.912 120.300 0.300 0.000 2.360 66 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 66 Y C -0.744 175.269 175.900 0.188 0.000 1.039 66 Y CA -0.285 57.933 58.100 0.196 0.000 1.109 66 Y CB 1.556 40.055 38.460 0.065 0.000 1.201 66 Y HN 0.624 nan 8.280 nan 0.000 0.458 67 Y N -0.476 119.895 120.300 0.119 0.000 2.552 67 Y HA 0.771 5.321 4.550 0.000 0.000 0.337 67 Y C -1.024 174.915 175.900 0.066 0.000 1.094 67 Y CA -1.096 57.034 58.100 0.051 0.000 1.028 67 Y CB 1.934 40.428 38.460 0.056 0.000 1.321 67 Y HN 0.510 nan 8.280 nan 0.000 0.456 68 T N 1.140 115.760 114.554 0.109 0.000 2.894 68 T HA 0.318 4.668 4.350 0.000 0.000 0.309 68 T C -1.533 173.081 174.700 -0.143 0.000 1.208 68 T CA -0.736 61.354 62.100 -0.016 0.000 1.016 68 T CB 1.607 70.419 68.868 -0.094 0.000 1.192 68 T HN 0.803 nan 8.240 nan 0.000 0.491 69 E N 2.068 122.065 120.200 -0.338 0.000 2.338 69 E HA 0.497 4.847 4.350 0.000 0.000 0.272 69 E C -0.791 175.716 176.600 -0.154 0.000 1.029 69 E CA -0.213 55.837 56.400 -0.585 0.000 0.872 69 E CB 0.638 30.009 29.700 -0.549 0.000 1.015 69 E HN 0.437 nan 8.360 nan 0.000 0.417 70 F N -1.253 118.456 119.950 -0.403 0.000 2.645 70 F HA 0.476 5.003 4.527 0.000 0.000 0.310 70 F C -1.114 174.547 175.800 -0.231 0.000 1.102 70 F CA -1.322 56.499 58.000 -0.300 0.000 0.952 70 F CB 1.242 39.963 39.000 -0.465 0.000 1.326 70 F HN 0.044 nan 8.300 nan 0.000 0.456 71 T N 4.174 118.544 114.554 -0.306 0.000 2.912 71 T HA 0.448 4.798 4.350 0.000 0.000 0.326 71 T C -2.825 171.639 174.700 -0.394 0.000 1.080 71 T CA -1.135 60.727 62.100 -0.397 0.000 1.000 71 T CB 1.084 69.856 68.868 -0.161 0.000 1.008 71 T HN 0.432 nan 8.240 nan 0.000 0.473 72 P HA 0.226 nan 4.420 nan 0.000 0.268 72 P C -0.002 177.314 177.300 0.028 0.000 1.205 72 P CA -0.123 62.837 63.100 -0.234 0.000 0.771 72 P CB 0.648 32.243 31.700 -0.175 0.000 0.858 73 T N -1.761 112.902 114.554 0.183 0.000 2.807 73 T HA 0.297 4.647 4.350 0.000 0.000 0.277 73 T C 1.055 175.849 174.700 0.157 0.000 1.006 73 T CA -0.424 61.755 62.100 0.132 0.000 1.006 73 T CB 1.419 70.352 68.868 0.108 0.000 1.274 73 T HN 0.245 nan 8.240 nan 0.000 0.569 74 E N 0.830 121.090 120.200 0.100 0.000 2.072 74 E HA -0.103 4.247 4.350 0.000 0.000 0.191 74 E C 1.850 178.504 176.600 0.089 0.000 0.985 74 E CA 1.867 58.317 56.400 0.082 0.000 0.801 74 E CB -0.259 29.472 29.700 0.051 0.000 0.750 74 E HN 0.778 nan 8.360 nan 0.000 0.452 75 K N -0.577 119.873 120.400 0.084 0.000 2.284 75 K HA 0.109 4.429 4.320 0.000 0.000 0.198 75 K C -0.066 176.574 176.600 0.067 0.000 1.048 75 K CA 0.338 56.663 56.287 0.062 0.000 0.987 75 K CB 0.152 32.675 32.500 0.039 0.000 0.800 75 K HN -0.079 nan 8.250 nan 0.000 0.486 76 D N 2.628 123.089 120.400 0.102 0.000 2.308 76 D HA 0.115 4.755 4.640 0.000 0.000 0.251 76 D C -0.750 175.580 176.300 0.052 0.000 1.127 76 D CA 0.158 54.171 54.000 0.023 0.000 0.876 76 D CB 1.310 42.123 40.800 0.021 0.000 1.176 76 D HN 0.186 nan 8.370 nan 0.000 0.446 77 E N 1.364 121.510 120.200 -0.090 0.000 2.175 77 E HA 0.337 4.687 4.350 0.000 0.000 0.278 77 E C -0.836 175.678 176.600 -0.142 0.000 0.969 77 E CA -0.584 55.832 56.400 0.026 0.000 0.796 77 E CB 1.259 30.975 29.700 0.026 0.000 1.104 77 E HN 0.336 nan 8.360 nan 0.000 0.395 78 Y N 0.761 121.223 120.300 0.270 0.000 2.509 78 Y HA 0.746 5.296 4.550 0.000 0.000 0.341 78 Y C 0.102 176.096 175.900 0.157 0.000 1.038 78 Y CA -0.741 57.455 58.100 0.159 0.000 1.089 78 Y CB 2.222 40.711 38.460 0.048 0.000 1.241 78 Y HN 0.586 nan 8.280 nan 0.000 0.468 79 A N 0.416 123.364 122.820 0.213 0.000 2.601 79 A HA 0.647 4.967 4.320 0.000 0.000 0.291 79 A C -1.955 175.669 177.584 0.066 0.000 1.075 79 A CA -0.739 51.382 52.037 0.140 0.000 0.671 79 A CB 1.041 20.097 19.000 0.092 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.417 80 c N 0.695 119.322 118.600 0.045 0.000 2.408 80 c HA 0.863 5.433 4.570 0.000 0.000 0.321 80 c C -0.040 174.033 174.090 -0.028 0.000 1.245 80 c CA -0.447 55.876 56.329 -0.010 0.000 1.523 80 c CB 0.639 43.146 42.510 -0.004 0.000 2.178 80 c HN 0.926 nan 8.230 nan 0.000 0.488 81 R N 4.524 124.984 120.500 -0.067 0.000 2.437 81 R HA 0.797 5.137 4.340 0.000 0.000 0.310 81 R C -1.845 174.385 176.300 -0.116 0.000 0.955 81 R CA -0.338 55.720 56.100 -0.069 0.000 0.851 81 R CB 1.455 31.720 30.300 -0.058 0.000 1.161 81 R HN 0.636 nan 8.270 nan 0.000 0.446 82 V N 4.371 124.222 119.914 -0.105 0.000 2.588 82 V HA 0.410 4.530 4.120 0.000 0.000 0.304 82 V C -0.581 175.453 176.094 -0.100 0.000 1.042 82 V CA -0.859 61.354 62.300 -0.145 0.000 0.877 82 V CB 1.894 33.623 31.823 -0.156 0.000 0.996 82 V HN 0.867 nan 8.190 nan 0.000 0.425 83 N N 2.250 120.887 118.700 -0.105 0.000 2.272 83 N HA 0.584 5.324 4.740 0.000 0.000 0.305 83 N C -1.626 173.879 175.510 -0.007 0.000 1.103 83 N CA -0.540 52.478 53.050 -0.052 0.000 0.791 83 N CB 1.601 40.054 38.487 -0.056 0.000 1.356 83 N HN 0.898 nan 8.380 nan 0.000 0.486 84 H N 1.875 120.887 119.070 -0.095 0.000 3.037 84 H HA 0.051 4.607 4.556 0.000 0.000 0.336 84 H C -0.148 175.163 175.328 -0.028 0.000 1.323 84 H CA -0.495 55.506 56.048 -0.078 0.000 1.159 84 H CB 1.804 31.507 29.762 -0.098 0.000 1.882 84 H HN 0.364 nan 8.280 nan 0.000 0.535 85 V N 2.871 122.455 119.914 -0.549 0.000 2.568 85 V HA -0.218 3.902 4.120 0.000 0.000 0.253 85 V C 2.141 178.191 176.094 -0.074 0.000 1.072 85 V CA 3.058 65.194 62.300 -0.272 0.000 1.084 85 V CB -0.614 31.038 31.823 -0.285 0.000 0.676 85 V HN 0.897 nan 8.190 nan 0.000 0.469 86 T N -1.980 112.624 114.554 0.084 0.000 3.085 86 T HA 0.117 4.467 4.350 0.000 0.000 0.263 86 T C 0.606 175.374 174.700 0.114 0.000 1.127 86 T CA 0.339 62.543 62.100 0.174 0.000 1.103 86 T CB -0.379 68.674 68.868 0.308 0.000 0.921 86 T HN 0.375 nan 8.240 nan 0.000 0.510 87 L N 2.334 123.613 121.223 0.094 0.000 2.282 87 L HA 0.422 4.762 4.340 0.000 0.000 0.288 87 L C 1.498 178.383 176.870 0.025 0.000 1.033 87 L CA -0.701 54.172 54.840 0.055 0.000 0.807 87 L CB 1.751 43.839 42.059 0.049 0.000 1.209 87 L HN 0.157 nan 8.230 nan 0.000 0.423 88 S N 1.378 117.090 115.700 0.019 0.000 2.489 88 S HA -0.019 4.451 4.470 0.000 0.000 0.228 88 S C 0.433 175.034 174.600 0.002 0.000 0.995 88 S CA 0.046 58.252 58.200 0.009 0.000 0.934 88 S CB -0.084 63.121 63.200 0.010 0.000 0.771 88 S HN 0.754 nan 8.310 nan 0.000 0.522 89 Q N -0.385 119.416 119.800 0.002 0.000 2.511 89 Q HA 0.606 4.947 4.340 0.000 0.000 0.289 89 Q C -3.467 172.529 176.000 -0.007 0.000 1.021 89 Q CA -2.699 53.102 55.803 -0.005 0.000 0.785 89 Q CB 0.388 29.123 28.738 -0.004 0.000 1.472 89 Q HN -0.057 nan 8.270 nan 0.000 0.411 90 P HA 0.012 nan 4.420 nan 0.000 0.265 90 P C -1.192 176.098 177.300 -0.017 0.000 1.193 90 P CA 0.084 63.170 63.100 -0.023 0.000 0.765 90 P CB 0.428 32.108 31.700 -0.032 0.000 0.823 91 K N 3.533 123.921 120.400 -0.019 0.000 2.211 91 K HA 0.418 4.739 4.320 0.000 0.000 0.275 91 K C -0.706 175.886 176.600 -0.012 0.000 1.024 91 K CA -0.480 55.801 56.287 -0.010 0.000 0.887 91 K CB 0.233 32.729 32.500 -0.007 0.000 1.084 91 K HN 0.374 nan 8.250 nan 0.000 0.463 92 I N 4.717 125.288 120.570 0.001 0.000 2.339 92 I HA 0.219 4.389 4.170 0.000 0.000 0.290 92 I C -0.755 175.379 176.117 0.029 0.000 0.994 92 I CA -1.079 60.226 61.300 0.009 0.000 1.191 92 I CB 1.836 39.842 38.000 0.010 0.000 1.343 92 I HN 0.257 nan 8.210 nan 0.000 0.458 93 V N 6.912 126.852 119.914 0.043 0.000 2.357 93 V HA 0.297 4.417 4.120 0.000 0.000 0.284 93 V C 0.104 176.262 176.094 0.107 0.000 1.018 93 V CA -0.941 61.402 62.300 0.072 0.000 0.841 93 V CB 1.400 33.271 31.823 0.081 0.000 0.991 93 V HN 0.633 nan 8.190 nan 0.000 0.437 94 K N 3.408 123.877 120.400 0.115 0.000 2.270 94 K HA 0.178 4.498 4.320 0.000 0.000 0.276 94 K C -0.449 176.296 176.600 0.241 0.000 1.023 94 K CA -0.482 55.901 56.287 0.160 0.000 0.955 94 K CB 1.082 33.651 32.500 0.113 0.000 0.975 94 K HN 0.665 nan 8.250 nan 0.000 0.471 95 W N 4.194 125.558 121.300 0.106 0.000 2.308 95 W HA -0.016 4.644 4.660 -0.000 0.000 0.324 95 W C -0.416 176.179 176.519 0.126 0.000 1.387 95 W CA 0.104 57.524 57.345 0.124 0.000 1.250 95 W CB 0.238 29.790 29.460 0.152 0.000 1.257 95 W HN 0.437 nan 8.180 nan 0.000 0.554 96 D N 6.200 126.466 120.400 -0.224 0.000 2.462 96 D HA 0.150 4.791 4.640 0.000 0.000 0.245 96 D C 1.196 177.161 176.300 -0.560 0.000 1.122 96 D CA -0.513 53.285 54.000 -0.336 0.000 0.864 96 D CB 0.957 41.693 40.800 -0.107 0.000 1.098 96 D HN 0.652 nan 8.370 nan 0.000 0.541 97 R N 2.094 122.090 120.500 -0.840 0.000 2.307 97 R HA 0.071 4.411 4.340 0.000 0.000 0.199 97 R C -0.423 175.726 176.300 -0.252 0.000 1.000 97 R CA 0.398 56.084 56.100 -0.689 0.000 1.023 97 R CB 0.291 30.070 30.300 -0.869 0.000 0.908 97 R HN 0.112 nan 8.270 nan 0.000 0.473 98 D N 0.946 121.226 120.400 -0.199 0.000 2.388 98 D HA 0.167 4.807 4.640 0.000 0.000 0.221 98 D C 0.370 176.637 176.300 -0.056 0.000 1.133 98 D CA 0.066 54.007 54.000 -0.098 0.000 0.831 98 D CB 0.280 41.028 40.800 -0.087 0.000 0.962 98 D HN 0.252 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.572 119.600 -0.047 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411