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 3gsv_1_B 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 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 I N 0.715 121.277 120.570 -0.013 0.000 2.710 1 I HA 0.294 4.484 4.170 0.032 0.000 0.286 1 I C -0.622 175.535 176.117 0.067 0.000 1.181 1 I CA 0.326 61.623 61.300 -0.005 0.000 1.430 1 I CB 0.407 38.360 38.000 -0.078 0.000 1.367 1 I HN 0.652 nan 8.210 nan 0.000 0.577 2 Q N 5.922 125.781 119.800 0.098 0.000 2.292 2 Q HA 0.561 4.921 4.340 0.032 0.000 0.270 2 Q C -1.182 174.934 176.000 0.193 0.000 1.024 2 Q CA -0.797 55.113 55.803 0.178 0.000 0.768 2 Q CB 2.532 31.353 28.738 0.139 0.000 1.250 2 Q HN 0.667 nan 8.270 nan 0.000 0.447 3 R N 0.971 121.640 120.500 0.282 0.000 2.534 3 R HA 0.427 4.786 4.340 0.032 0.000 0.301 3 R C -0.586 175.859 176.300 0.242 0.000 0.961 3 R CA -0.523 55.714 56.100 0.228 0.000 0.871 3 R CB 2.241 32.665 30.300 0.207 0.000 1.170 3 R HN 0.374 nan 8.270 nan 0.000 0.446 4 T N 4.037 118.687 114.554 0.160 0.000 2.889 4 T HA 0.325 4.694 4.350 0.032 0.000 0.291 4 T C -2.199 172.531 174.700 0.051 0.000 0.995 4 T CA -1.802 60.357 62.100 0.098 0.000 1.092 4 T CB 0.817 69.744 68.868 0.098 0.000 0.954 4 T HN 0.327 nan 8.240 nan 0.000 0.506 5 P HA 0.287 nan 4.420 nan 0.000 0.279 5 P C -0.784 176.534 177.300 0.030 0.000 1.239 5 P CA -0.449 62.661 63.100 0.017 0.000 0.789 5 P CB 0.697 32.259 31.700 -0.230 0.000 0.933 6 K N 2.495 122.939 120.400 0.073 0.000 2.144 6 K HA 0.529 4.868 4.320 0.032 0.000 0.270 6 K C -0.009 176.622 176.600 0.051 0.000 1.005 6 K CA -0.535 55.788 56.287 0.060 0.000 0.932 6 K CB 0.604 33.148 32.500 0.073 0.000 1.021 6 K HN 0.444 nan 8.250 nan 0.000 0.462 7 I N 2.108 122.720 120.570 0.070 0.000 2.533 7 I HA 0.198 4.387 4.170 0.032 0.000 0.290 7 I C -0.729 175.487 176.117 0.164 0.000 1.056 7 I CA -0.689 60.667 61.300 0.093 0.000 1.057 7 I CB 2.060 40.093 38.000 0.055 0.000 1.240 7 I HN 0.415 nan 8.210 nan 0.000 0.423 8 Q N 4.637 124.599 119.800 0.270 0.000 2.356 8 Q HA 0.690 5.049 4.340 0.032 0.000 0.270 8 Q C -1.355 174.920 176.000 0.457 0.000 1.058 8 Q CA -0.851 55.159 55.803 0.346 0.000 0.802 8 Q CB 3.725 32.666 28.738 0.339 0.000 1.303 8 Q HN 0.478 nan 8.270 nan 0.000 0.444 9 V N 4.021 124.187 119.914 0.421 0.000 2.540 9 V HA 0.804 4.943 4.120 0.032 0.000 0.302 9 V C -1.915 174.480 176.094 0.502 0.000 1.035 9 V CA -0.259 62.232 62.300 0.319 0.000 0.873 9 V CB 1.089 33.036 31.823 0.206 0.000 0.992 9 V HN 0.786 nan 8.190 nan 0.000 0.428 10 Y N 2.215 122.590 120.300 0.125 0.000 2.732 10 Y HA 0.724 5.290 4.550 0.028 0.000 0.342 10 Y C -0.603 175.276 175.900 -0.034 0.000 1.203 10 Y CA -0.662 57.561 58.100 0.205 0.000 1.092 10 Y CB 0.521 39.097 38.460 0.193 0.000 1.345 10 Y HN 0.719 nan 8.280 nan 0.000 0.458 11 S N 1.121 116.956 115.700 0.225 0.000 2.616 11 S HA 0.442 4.931 4.470 0.032 0.000 0.277 11 S C 0.798 175.494 174.600 0.160 0.000 1.234 11 S CA -0.441 57.811 58.200 0.087 0.000 1.028 11 S CB 2.130 65.496 63.200 0.277 0.000 0.988 11 S HN 1.025 nan 8.310 nan 0.000 0.522 12 R N 0.611 121.141 120.500 0.050 0.000 2.075 12 R HA -0.023 4.336 4.340 0.032 0.000 0.232 12 R C -0.091 176.058 176.300 -0.251 0.000 1.126 12 R CA 1.263 57.285 56.100 -0.132 0.000 0.963 12 R CB -0.210 29.933 30.300 -0.261 0.000 0.858 12 R HN 0.856 nan 8.270 nan 0.000 0.435 13 H N -0.983 118.184 119.070 0.161 0.000 2.710 13 H HA 0.374 4.951 4.556 0.035 0.000 0.361 13 H C -2.395 173.027 175.328 0.156 0.000 1.175 13 H CA -2.480 53.646 56.048 0.131 0.000 1.206 13 H CB 1.387 31.212 29.762 0.105 0.000 1.750 13 H HN 0.031 nan 8.280 nan 0.000 0.553 14 P HA 0.050 nan 4.420 nan 0.000 0.264 14 P C -1.006 176.418 177.300 0.207 0.000 1.183 14 P CA 0.070 63.292 63.100 0.204 0.000 0.763 14 P CB 0.376 32.161 31.700 0.140 0.000 0.807 15 A N 3.603 126.571 122.820 0.245 0.000 2.354 15 A HA 0.335 4.674 4.320 0.032 0.000 0.281 15 A C 0.024 177.699 177.584 0.152 0.000 1.174 15 A CA -0.095 52.101 52.037 0.265 0.000 0.828 15 A CB -0.075 19.232 19.000 0.512 0.000 1.099 15 A HN 0.543 nan 8.150 nan 0.000 0.516 16 E N 2.213 122.464 120.200 0.085 0.000 2.275 16 E HA 0.203 4.572 4.350 0.032 0.000 0.270 16 E C -0.996 175.611 176.600 0.011 0.000 0.882 16 E CA -1.072 55.355 56.400 0.046 0.000 0.758 16 E CB 1.460 31.177 29.700 0.028 0.000 1.195 16 E HN 0.724 nan 8.360 nan 0.000 0.419 17 N N 0.955 119.668 118.700 0.022 0.000 2.458 17 N HA 0.077 4.836 4.740 0.032 0.000 0.258 17 N C 0.999 176.500 175.510 -0.016 0.000 1.219 17 N CA 1.383 54.438 53.050 0.008 0.000 0.902 17 N CB 1.037 39.541 38.487 0.028 0.000 1.076 17 N HN 0.911 nan 8.380 nan 0.000 0.455 18 G N 1.093 109.872 108.800 -0.036 0.000 2.179 18 G HA2 -0.303 3.677 3.960 0.032 0.000 0.260 18 G HA3 -0.303 3.677 3.960 0.032 0.000 0.260 18 G C -0.156 174.708 174.900 -0.059 0.000 0.977 18 G CA 0.207 45.284 45.100 -0.039 0.000 0.641 18 G HN 0.562 nan 8.290 nan 0.000 0.533 19 K N 0.961 121.312 120.400 -0.080 0.000 2.394 19 K HA 0.558 4.898 4.320 0.032 0.000 0.260 19 K C 0.236 176.754 176.600 -0.137 0.000 0.967 19 K CA -0.310 55.927 56.287 -0.084 0.000 0.855 19 K CB 1.883 34.350 32.500 -0.054 0.000 1.101 19 K HN 0.128 nan 8.250 nan 0.000 0.433 20 S N 2.638 118.263 115.700 -0.125 0.000 2.558 20 S HA 0.023 4.512 4.470 0.032 0.000 0.287 20 S C -0.093 174.436 174.600 -0.117 0.000 1.321 20 S CA 0.252 58.360 58.200 -0.153 0.000 1.048 20 S CB 0.108 63.248 63.200 -0.101 0.000 0.844 20 S HN 0.710 nan 8.310 nan 0.000 0.512 21 N N 1.127 119.738 118.700 -0.149 0.000 3.339 21 N HA 0.411 5.170 4.740 0.032 0.000 0.275 21 N C -2.206 173.369 175.510 0.108 0.000 1.514 21 N CA -0.523 52.566 53.050 0.064 0.000 0.879 21 N CB 0.509 38.965 38.487 -0.052 0.000 1.557 21 N HN 0.477 nan 8.380 nan 0.000 0.524 22 F N 0.906 121.014 119.950 0.263 0.000 2.529 22 F HA 0.515 5.076 4.527 0.056 0.000 0.320 22 F C -0.081 175.673 175.800 -0.078 0.000 1.118 22 F CA -0.737 57.357 58.000 0.157 0.000 0.915 22 F CB 1.582 40.604 39.000 0.038 0.000 1.161 22 F HN 0.258 nan 8.300 nan 0.000 0.445 23 L N 5.077 126.073 121.223 -0.378 0.000 2.275 23 L HA 0.506 4.865 4.340 0.032 0.000 0.288 23 L C -0.829 175.789 176.870 -0.421 0.000 1.046 23 L CA -0.134 54.183 54.840 -0.871 0.000 0.805 23 L CB 0.280 41.372 42.059 -1.611 0.000 1.193 23 L HN 0.448 nan 8.230 nan 0.000 0.426 24 N N 3.581 121.978 118.700 -0.504 0.000 2.361 24 N HA 0.427 5.186 4.740 0.032 0.000 0.302 24 N C -1.422 173.871 175.510 -0.361 0.000 1.074 24 N CA -0.328 52.458 53.050 -0.441 0.000 0.850 24 N CB 1.849 39.785 38.487 -0.918 0.000 1.228 24 N HN 0.631 nan 8.380 nan 0.000 0.491 25 c N 3.473 122.036 118.600 -0.062 0.000 2.344 25 c HA 0.420 5.009 4.570 0.032 0.000 0.326 25 c C -1.068 173.189 174.090 0.279 0.000 1.201 25 c CA -0.768 55.606 56.329 0.076 0.000 1.410 25 c CB -1.228 41.305 42.510 0.039 0.000 2.070 25 c HN 0.675 nan 8.230 nan 0.000 0.445 26 Y N 6.620 127.056 120.300 0.227 0.000 2.335 26 Y HA 0.598 5.158 4.550 0.017 0.000 0.339 26 Y C -0.119 175.943 175.900 0.271 0.000 0.987 26 Y CA -0.531 57.753 58.100 0.308 0.000 1.140 26 Y CB 1.258 39.962 38.460 0.406 0.000 1.173 26 Y HN 0.661 nan 8.280 nan 0.000 0.486 27 V N 3.647 123.511 119.914 -0.084 0.000 2.495 27 V HA 0.946 5.086 4.120 0.032 0.000 0.298 27 V C -0.574 175.516 176.094 -0.007 0.000 1.031 27 V CA -0.234 62.038 62.300 -0.047 0.000 0.871 27 V CB 0.910 32.709 31.823 -0.039 0.000 0.988 27 V HN 0.871 nan 8.190 nan 0.000 0.432 28 S N 1.810 117.554 115.700 0.074 0.000 2.656 28 S HA 0.843 5.332 4.470 0.032 0.000 0.273 28 S C 0.634 175.353 174.600 0.198 0.000 1.168 28 S CA 0.082 58.340 58.200 0.096 0.000 0.817 28 S CB 1.167 64.260 63.200 -0.179 0.000 1.146 28 S HN 2.666 nan 8.310 nan 0.000 0.475 29 G N 0.297 109.146 108.800 0.082 0.000 2.153 29 G HA2 -0.197 3.782 3.960 0.032 0.000 0.252 29 G HA3 -0.197 3.782 3.960 0.032 0.000 0.252 29 G C -0.195 174.783 174.900 0.129 0.000 0.994 29 G CA 0.702 45.851 45.100 0.082 0.000 0.698 29 G HN 1.679 nan 8.290 nan 0.000 0.521 30 F N -0.782 119.219 119.950 0.086 0.000 2.440 30 F HA 0.912 5.453 4.527 0.023 0.000 0.328 30 F C 0.111 176.087 175.800 0.293 0.000 1.070 30 F CA -1.865 56.164 58.000 0.050 0.000 1.011 30 F CB 1.406 40.246 39.000 -0.265 0.000 1.226 30 F HN 0.183 nan 8.300 nan 0.000 0.491 31 H N 1.191 120.522 119.070 0.435 0.000 3.123 31 H HA 0.301 4.878 4.556 0.035 0.000 0.346 31 H C -3.029 172.588 175.328 0.482 0.000 1.138 31 H CA -1.447 54.878 56.048 0.462 0.000 1.273 31 H CB 2.994 32.899 29.762 0.238 0.000 1.926 31 H HN 0.486 nan 8.280 nan 0.000 0.524 32 P HA 0.015 nan 4.420 nan 0.000 0.275 32 P C 0.684 178.100 177.300 0.194 0.000 1.270 32 P CA -0.043 63.170 63.100 0.188 0.000 0.791 32 P CB 0.857 32.639 31.700 0.137 0.000 1.089 33 S N -2.333 113.229 115.700 -0.231 0.000 2.461 33 S HA -0.032 4.457 4.470 0.032 0.000 0.228 33 S C 0.482 175.055 174.600 -0.045 0.000 1.005 33 S CA 0.265 58.201 58.200 -0.441 0.000 0.942 33 S CB -0.887 61.550 63.200 -1.272 0.000 0.776 33 S HN 0.316 nan 8.310 nan 0.000 0.514 34 D N 1.672 122.051 120.400 -0.034 0.000 2.434 34 D HA 0.459 5.118 4.640 0.032 0.000 0.252 34 D C -0.515 175.799 176.300 0.023 0.000 1.185 34 D CA 0.545 54.526 54.000 -0.031 0.000 0.886 34 D CB 0.620 41.386 40.800 -0.058 0.000 1.148 34 D HN 0.419 nan 8.370 nan 0.000 0.483 35 I N 0.995 121.541 120.570 -0.041 0.000 2.841 35 I HA 0.169 4.358 4.170 0.032 0.000 0.298 35 I C -1.222 174.813 176.117 -0.136 0.000 1.304 35 I CA -0.700 60.533 61.300 -0.111 0.000 1.019 35 I CB 2.167 39.927 38.000 -0.399 0.000 1.282 35 I HN 0.111 nan 8.210 nan 0.000 0.432 36 E N 5.933 126.037 120.200 -0.160 0.000 2.145 36 E HA 0.602 4.972 4.350 0.032 0.000 0.270 36 E C -1.860 174.567 176.600 -0.287 0.000 0.906 36 E CA -0.605 55.691 56.400 -0.172 0.000 0.761 36 E CB 1.808 31.441 29.700 -0.112 0.000 1.116 36 E HN 0.391 nan 8.360 nan 0.000 0.408 37 V N 4.937 124.586 119.914 -0.441 0.000 2.525 37 V HA 0.343 4.482 4.120 0.032 0.000 0.299 37 V C -0.752 175.075 176.094 -0.446 0.000 1.034 37 V CA -0.925 60.996 62.300 -0.632 0.000 0.863 37 V CB 1.896 32.889 31.823 -1.383 0.000 0.999 37 V HN 0.686 nan 8.190 nan 0.000 0.423 38 D N 4.228 124.472 120.400 -0.260 0.000 2.481 38 D HA 0.580 5.239 4.640 0.032 0.000 0.244 38 D C -0.616 175.622 176.300 -0.103 0.000 1.057 38 D CA -0.331 53.586 54.000 -0.139 0.000 0.848 38 D CB 2.988 43.737 40.800 -0.085 0.000 1.388 38 D HN 0.301 nan 8.370 nan 0.000 0.475 39 L N 1.727 122.916 121.223 -0.057 0.000 2.307 39 L HA 0.454 4.813 4.340 0.032 0.000 0.282 39 L C -0.243 176.629 176.870 0.003 0.000 1.051 39 L CA -0.645 54.176 54.840 -0.032 0.000 0.804 39 L CB 0.915 42.946 42.059 -0.047 0.000 1.197 39 L HN 0.120 nan 8.230 nan 0.000 0.431 40 L N 3.812 125.054 121.223 0.032 0.000 2.346 40 L HA 0.525 4.884 4.340 0.032 0.000 0.276 40 L C -0.337 176.557 176.870 0.041 0.000 1.006 40 L CA -0.628 54.228 54.840 0.028 0.000 0.817 40 L CB 1.942 44.006 42.059 0.008 0.000 1.272 40 L HN 0.505 nan 8.230 nan 0.000 0.421 41 K N 3.691 124.074 120.400 -0.028 0.000 2.367 41 K HA 0.274 4.613 4.320 0.032 0.000 0.263 41 K C -0.290 176.197 176.600 -0.188 0.000 1.000 41 K CA -0.443 55.710 56.287 -0.224 0.000 0.891 41 K CB 0.549 32.978 32.500 -0.119 0.000 1.117 41 K HN 0.642 nan 8.250 nan 0.000 0.443 42 N N 3.378 121.943 118.700 -0.225 0.000 2.727 42 N HA -0.227 4.533 4.740 0.032 0.000 0.249 42 N C 0.522 175.993 175.510 -0.065 0.000 1.048 42 N CA 1.447 54.424 53.050 -0.121 0.000 0.714 42 N CB -1.173 37.249 38.487 -0.108 0.000 0.959 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -1.438 107.332 108.800 -0.050 0.000 2.217 43 G HA2 -0.297 3.683 3.960 0.032 0.000 0.246 43 G HA3 -0.297 3.683 3.960 0.032 0.000 0.246 43 G C -0.258 174.628 174.900 -0.023 0.000 0.990 43 G CA 0.482 45.566 45.100 -0.027 0.000 0.627 43 G HN 0.422 nan 8.290 nan 0.000 0.522 44 E N 0.479 120.662 120.200 -0.028 0.000 2.191 44 E HA 0.393 4.762 4.350 0.032 0.000 0.278 44 E C 0.428 177.021 176.600 -0.011 0.000 0.972 44 E CA -0.887 55.502 56.400 -0.019 0.000 0.804 44 E CB 1.460 31.148 29.700 -0.019 0.000 1.110 44 E HN 0.440 nan 8.360 nan 0.000 0.394 45 R N 3.223 123.717 120.500 -0.009 0.000 2.484 45 R HA 0.110 4.469 4.340 0.032 0.000 0.293 45 R C -0.052 176.250 176.300 0.003 0.000 1.023 45 R CA -0.114 55.982 56.100 -0.006 0.000 1.037 45 R CB 0.076 30.370 30.300 -0.011 0.000 0.951 45 R HN 0.468 nan 8.270 nan 0.000 0.418 46 I N 4.766 125.343 120.570 0.012 0.000 2.496 46 I HA -0.036 4.154 4.170 0.032 0.000 0.285 46 I C 1.258 177.380 176.117 0.009 0.000 1.080 46 I CA 0.231 61.543 61.300 0.020 0.000 1.404 46 I CB 1.412 39.432 38.000 0.033 0.000 1.403 46 I HN 0.745 nan 8.210 nan 0.000 0.539 47 E N 4.186 124.391 120.200 0.009 0.000 2.122 47 E HA -0.046 4.323 4.350 0.032 0.000 0.190 47 E C 0.362 176.962 176.600 -0.001 0.000 0.977 47 E CA 0.801 57.203 56.400 0.004 0.000 0.820 47 E CB 0.200 29.902 29.700 0.004 0.000 0.770 47 E HN 0.420 nan 8.360 nan 0.000 0.462 48 K N 1.663 122.061 120.400 -0.005 0.000 2.222 48 K HA 0.210 4.549 4.320 0.032 0.000 0.243 48 K C -1.341 175.238 176.600 -0.035 0.000 1.160 48 K CA -0.192 56.085 56.287 -0.017 0.000 1.090 48 K CB 0.857 33.350 32.500 -0.012 0.000 1.694 48 K HN -0.135 nan 8.250 nan 0.000 0.361 49 V N 2.424 122.313 119.914 -0.042 0.000 2.487 49 V HA 0.241 4.380 4.120 0.032 0.000 0.298 49 V C -0.106 175.893 176.094 -0.159 0.000 1.028 49 V CA -0.927 61.331 62.300 -0.070 0.000 0.860 49 V CB 1.716 33.553 31.823 0.023 0.000 0.991 49 V HN 0.543 nan 8.190 nan 0.000 0.427 50 E N 2.921 122.867 120.200 -0.423 0.000 2.232 50 E HA 0.701 5.070 4.350 0.032 0.000 0.265 50 E C -1.134 175.032 176.600 -0.723 0.000 1.001 50 E CA -0.739 55.284 56.400 -0.628 0.000 0.870 50 E CB 1.877 31.105 29.700 -0.787 0.000 1.175 50 E HN 0.955 nan 8.360 nan 0.000 0.407 51 H N -2.319 116.441 119.070 -0.518 0.000 2.980 51 H HA 0.429 4.998 4.556 0.022 0.000 0.367 51 H C -0.773 174.469 175.328 -0.143 0.000 1.206 51 H CA -1.117 54.634 56.048 -0.495 0.000 1.126 51 H CB 0.746 29.825 29.762 -1.138 0.000 1.838 51 H HN 0.411 nan 8.280 nan 0.000 0.552 52 S N 0.654 116.470 115.700 0.193 0.000 2.600 52 S HA 0.113 4.602 4.470 0.032 0.000 0.265 52 S C -0.276 174.440 174.600 0.194 0.000 1.325 52 S CA -0.710 57.602 58.200 0.185 0.000 1.002 52 S CB 0.365 63.680 63.200 0.191 0.000 0.921 52 S HN 0.678 nan 8.310 nan 0.000 0.554 53 D N 0.941 121.406 120.400 0.109 0.000 2.390 53 D HA 0.168 4.828 4.640 0.032 0.000 0.249 53 D C 0.126 176.445 176.300 0.032 0.000 1.144 53 D CA -0.284 53.763 54.000 0.080 0.000 0.880 53 D CB 0.588 41.414 40.800 0.043 0.000 1.182 53 D HN 0.492 nan 8.370 nan 0.000 0.451 54 L N 2.260 123.496 121.223 0.021 0.000 2.601 54 L HA 0.019 4.378 4.340 0.032 0.000 0.277 54 L C 0.252 177.109 176.870 -0.022 0.000 1.219 54 L CA 1.136 55.968 54.840 -0.013 0.000 0.915 54 L CB 0.276 42.323 42.059 -0.019 0.000 1.160 54 L HN 0.270 nan 8.230 nan 0.000 0.494 55 S N 3.486 119.077 115.700 -0.182 0.000 2.720 55 S HA 0.879 5.369 4.470 0.032 0.000 0.287 55 S C -1.251 173.145 174.600 -0.341 0.000 1.168 55 S CA -0.444 57.556 58.200 -0.335 0.000 0.832 55 S CB 0.935 63.816 63.200 -0.533 0.000 1.166 55 S HN 0.526 nan 8.310 nan 0.000 0.493 56 F N 0.124 119.925 119.950 -0.248 0.000 2.645 56 F HA 0.789 5.340 4.527 0.040 0.000 0.310 56 F C -0.111 175.762 175.800 0.121 0.000 1.102 56 F CA -0.919 57.008 58.000 -0.121 0.000 0.952 56 F CB 0.801 39.618 39.000 -0.304 0.000 1.326 56 F HN 0.532 nan 8.300 nan 0.000 0.456 57 S N 0.604 116.493 115.700 0.315 0.000 2.686 57 S HA 0.379 4.868 4.470 0.032 0.000 0.270 57 S C 0.855 175.451 174.600 -0.008 0.000 1.194 57 S CA -0.723 57.555 58.200 0.131 0.000 0.990 57 S CB 1.127 64.373 63.200 0.075 0.000 1.029 57 S HN 0.705 nan 8.310 nan 0.000 0.560 58 K N 1.143 121.460 120.400 -0.138 0.000 2.113 58 K HA -0.150 4.189 4.320 0.032 0.000 0.208 58 K C 1.292 177.580 176.600 -0.519 0.000 1.047 58 K CA 1.936 58.033 56.287 -0.316 0.000 0.928 58 K CB -0.859 31.513 32.500 -0.214 0.000 0.716 58 K HN 0.900 nan 8.250 nan 0.000 0.446 59 D N -1.981 118.247 120.400 -0.287 0.000 2.336 59 D HA -0.136 4.523 4.640 0.032 0.000 0.229 59 D C 0.098 176.347 176.300 -0.085 0.000 1.061 59 D CA 0.000 53.873 54.000 -0.212 0.000 0.875 59 D CB -0.438 40.329 40.800 -0.056 0.000 0.904 59 D HN 0.337 nan 8.370 nan 0.000 0.525 60 W N -0.089 121.184 121.300 -0.046 0.000 1.828 60 W HA -0.281 4.396 4.660 0.028 0.000 0.253 60 W C 0.345 176.665 176.519 -0.331 0.000 1.019 60 W CA 0.396 57.604 57.345 -0.228 0.000 0.447 60 W CB -2.528 26.744 29.460 -0.313 0.000 2.033 60 W HN 0.195 nan 8.180 nan 0.000 1.268 61 S N 0.605 116.299 115.700 -0.009 0.000 2.580 61 S HA 0.616 5.105 4.470 0.032 0.000 0.274 61 S C -0.207 174.253 174.600 -0.234 0.000 1.329 61 S CA -0.567 57.575 58.200 -0.097 0.000 1.036 61 S CB 0.930 64.134 63.200 0.006 0.000 0.919 61 S HN 0.067 nan 8.310 nan 0.000 0.515 62 F N 1.470 121.205 119.950 -0.358 0.000 2.378 62 F HA 0.584 5.125 4.527 0.024 0.000 0.325 62 F C 0.172 175.608 175.800 -0.606 0.000 1.097 62 F CA -0.671 56.995 58.000 -0.557 0.000 1.079 62 F CB 0.926 39.370 39.000 -0.927 0.000 1.240 62 F HN 0.755 nan 8.300 nan 0.000 0.519 63 Y N -0.400 119.859 120.300 -0.069 0.000 2.534 63 Y HA 0.841 5.401 4.550 0.017 0.000 0.345 63 Y C -1.993 174.028 175.900 0.201 0.000 1.031 63 Y CA -1.732 56.385 58.100 0.028 0.000 1.022 63 Y CB 1.190 39.658 38.460 0.014 0.000 1.292 63 Y HN 0.467 nan 8.280 nan 0.000 0.459 64 L N 3.535 124.996 121.223 0.397 0.000 2.466 64 L HA 0.530 4.889 4.340 0.032 0.000 0.258 64 L C -1.672 175.460 176.870 0.437 0.000 0.973 64 L CA -1.091 53.955 54.840 0.345 0.000 0.826 64 L CB 2.652 44.889 42.059 0.297 0.000 1.372 64 L HN 0.746 nan 8.230 nan 0.000 0.409 65 L N 2.056 123.524 121.223 0.409 0.000 2.305 65 L HA 0.518 4.877 4.340 0.032 0.000 0.284 65 L C -1.342 175.728 176.870 0.333 0.000 1.013 65 L CA 0.116 55.232 54.840 0.460 0.000 0.819 65 L CB 0.935 43.235 42.059 0.401 0.000 1.227 65 L HN 0.286 nan 8.230 nan 0.000 0.417 66 Y N 5.269 125.727 120.300 0.263 0.000 2.361 66 Y HA 0.604 5.197 4.550 0.071 0.000 0.332 66 Y C -0.683 175.325 175.900 0.180 0.000 1.101 66 Y CA -0.200 58.001 58.100 0.167 0.000 1.137 66 Y CB 1.514 40.010 38.460 0.060 0.000 1.207 66 Y HN 0.609 nan 8.280 nan 0.000 0.463 67 Y N -0.801 119.574 120.300 0.126 0.000 2.552 67 Y HA 0.736 5.276 4.550 -0.017 0.000 0.337 67 Y C -1.075 174.892 175.900 0.113 0.000 1.094 67 Y CA -1.123 57.020 58.100 0.072 0.000 1.028 67 Y CB 1.840 40.335 38.460 0.059 0.000 1.321 67 Y HN 0.502 nan 8.280 nan 0.000 0.456 68 T N 1.342 116.018 114.554 0.202 0.000 2.923 68 T HA 0.252 4.621 4.350 0.032 0.000 0.311 68 T C -1.574 173.082 174.700 -0.073 0.000 1.183 68 T CA -0.654 61.490 62.100 0.074 0.000 1.020 68 T CB 1.714 70.549 68.868 -0.055 0.000 1.165 68 T HN 0.870 nan 8.240 nan 0.000 0.482 69 E N 2.488 122.495 120.200 -0.322 0.000 2.384 69 E HA 0.478 4.847 4.350 0.032 0.000 0.266 69 E C -0.923 175.568 176.600 -0.181 0.000 1.012 69 E CA -0.252 55.739 56.400 -0.683 0.000 0.901 69 E CB 0.341 29.673 29.700 -0.612 0.000 0.967 69 E HN 0.425 nan 8.360 nan 0.000 0.435 70 F N 0.415 120.103 119.950 -0.437 0.000 2.654 70 F HA 0.437 4.983 4.527 0.032 0.000 0.308 70 F C -1.440 174.226 175.800 -0.224 0.000 1.108 70 F CA -1.247 56.573 58.000 -0.299 0.000 0.957 70 F CB 1.254 39.998 39.000 -0.426 0.000 1.309 70 F HN 0.084 nan 8.300 nan 0.000 0.446 71 T N 4.151 118.498 114.554 -0.344 0.000 2.821 71 T HA 0.500 4.870 4.350 0.032 0.000 0.307 71 T C -2.751 171.721 174.700 -0.380 0.000 1.034 71 T CA -1.137 60.719 62.100 -0.405 0.000 0.953 71 T CB 1.015 69.781 68.868 -0.169 0.000 0.968 71 T HN 0.367 nan 8.240 nan 0.000 0.462 72 P HA 0.240 nan 4.420 nan 0.000 0.269 72 P C 0.008 177.331 177.300 0.039 0.000 1.209 72 P CA -0.196 62.813 63.100 -0.152 0.000 0.776 72 P CB 0.454 32.113 31.700 -0.069 0.000 0.876 73 T N -2.469 112.189 114.554 0.173 0.000 2.888 73 T HA 0.277 4.647 4.350 0.032 0.000 0.288 73 T C 0.835 175.618 174.700 0.137 0.000 1.063 73 T CA -0.685 61.487 62.100 0.120 0.000 1.010 73 T CB 1.624 70.554 68.868 0.103 0.000 1.214 73 T HN 0.363 nan 8.240 nan 0.000 0.533 74 E N 0.728 120.980 120.200 0.086 0.000 2.106 74 E HA -0.176 4.194 4.350 0.032 0.000 0.192 74 E C 1.742 178.386 176.600 0.074 0.000 0.984 74 E CA 1.466 57.909 56.400 0.071 0.000 0.806 74 E CB -0.042 29.683 29.700 0.042 0.000 0.750 74 E HN 0.788 nan 8.360 nan 0.000 0.458 75 K N -0.017 120.424 120.400 0.068 0.000 2.186 75 K HA 0.014 4.354 4.320 0.032 0.000 0.202 75 K C 0.223 176.853 176.600 0.049 0.000 1.052 75 K CA 0.391 56.706 56.287 0.048 0.000 0.965 75 K CB 0.108 32.626 32.500 0.031 0.000 0.746 75 K HN -0.144 nan 8.250 nan 0.000 0.457 76 D N 2.550 122.998 120.400 0.081 0.000 2.351 76 D HA 0.105 4.764 4.640 0.032 0.000 0.251 76 D C -0.447 175.869 176.300 0.026 0.000 1.137 76 D CA 0.304 54.307 54.000 0.005 0.000 0.879 76 D CB 1.147 41.959 40.800 0.020 0.000 1.181 76 D HN 0.177 nan 8.370 nan 0.000 0.448 77 E N 1.877 122.010 120.200 -0.111 0.000 2.166 77 E HA 0.303 4.672 4.350 0.032 0.000 0.275 77 E C -0.704 175.803 176.600 -0.155 0.000 0.941 77 E CA -0.557 55.841 56.400 -0.004 0.000 0.784 77 E CB 1.405 31.113 29.700 0.014 0.000 1.115 77 E HN 0.349 nan 8.360 nan 0.000 0.399 78 Y N 0.064 120.521 120.300 0.262 0.000 2.524 78 Y HA 0.679 5.250 4.550 0.035 0.000 0.344 78 Y C 0.236 176.235 175.900 0.166 0.000 1.012 78 Y CA -0.699 57.507 58.100 0.178 0.000 1.068 78 Y CB 2.255 40.785 38.460 0.118 0.000 1.249 78 Y HN 0.594 nan 8.280 nan 0.000 0.468 79 A N 0.359 123.318 122.820 0.231 0.000 2.599 79 A HA 0.680 5.020 4.320 0.032 0.000 0.290 79 A C -1.941 175.685 177.584 0.070 0.000 1.101 79 A CA -0.744 51.381 52.037 0.147 0.000 0.674 79 A CB 1.113 20.172 19.000 0.099 0.000 1.277 79 A HN 0.839 nan 8.150 nan 0.000 0.419 80 c N 0.597 119.224 118.600 0.046 0.000 2.441 80 c HA 0.843 5.432 4.570 0.032 0.000 0.318 80 c C -0.158 173.918 174.090 -0.024 0.000 1.222 80 c CA -0.457 55.868 56.329 -0.007 0.000 1.474 80 c CB 0.540 43.046 42.510 -0.006 0.000 2.125 80 c HN 0.894 nan 8.230 nan 0.000 0.479 81 R N 4.753 125.217 120.500 -0.060 0.000 2.343 81 R HA 0.749 5.108 4.340 0.032 0.000 0.320 81 R C -1.667 174.565 176.300 -0.114 0.000 0.956 81 R CA -0.319 55.742 56.100 -0.065 0.000 0.836 81 R CB 1.345 31.613 30.300 -0.053 0.000 1.151 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 4.588 124.440 119.914 -0.104 0.000 2.487 82 V HA 0.376 4.515 4.120 0.032 0.000 0.298 82 V C -0.532 175.503 176.094 -0.099 0.000 1.028 82 V CA -0.947 61.267 62.300 -0.143 0.000 0.860 82 V CB 1.685 33.416 31.823 -0.153 0.000 0.991 82 V HN 0.711 nan 8.190 nan 0.000 0.427 83 N N 2.609 121.247 118.700 -0.104 0.000 2.269 83 N HA 0.541 5.300 4.740 0.032 0.000 0.304 83 N C -1.246 174.255 175.510 -0.014 0.000 1.072 83 N CA -0.400 52.618 53.050 -0.053 0.000 0.802 83 N CB 1.759 40.214 38.487 -0.052 0.000 1.348 83 N HN 0.918 nan 8.380 nan 0.000 0.484 84 H N 1.307 120.313 119.070 -0.107 0.000 3.017 84 H HA 0.180 4.755 4.556 0.032 0.000 0.346 84 H C 0.098 175.400 175.328 -0.043 0.000 1.286 84 H CA -0.532 55.457 56.048 -0.098 0.000 1.120 84 H CB 1.755 31.446 29.762 -0.117 0.000 1.860 84 H HN 0.250 nan 8.280 nan 0.000 0.542 85 V N 2.331 121.906 119.914 -0.566 0.000 2.469 85 V HA -0.222 3.917 4.120 0.032 0.000 0.251 85 V C 2.137 178.168 176.094 -0.105 0.000 1.064 85 V CA 3.019 65.140 62.300 -0.298 0.000 1.066 85 V CB -0.626 31.012 31.823 -0.308 0.000 0.667 85 V HN 0.913 nan 8.190 nan 0.000 0.461 86 T N -2.057 112.511 114.554 0.023 0.000 3.118 86 T HA 0.136 4.505 4.350 0.032 0.000 0.260 86 T C 0.504 175.264 174.700 0.099 0.000 1.139 86 T CA 0.288 62.471 62.100 0.139 0.000 1.085 86 T CB -0.420 68.621 68.868 0.287 0.000 0.934 86 T HN 0.364 nan 8.240 nan 0.000 0.518 87 L N 1.217 122.486 121.223 0.076 0.000 2.307 87 L HA 0.438 4.797 4.340 0.032 0.000 0.284 87 L C 1.107 177.987 176.870 0.017 0.000 1.023 87 L CA -0.729 54.139 54.840 0.047 0.000 0.810 87 L CB 1.969 44.055 42.059 0.045 0.000 1.231 87 L HN -0.009 nan 8.230 nan 0.000 0.423 88 S N 0.869 116.578 115.700 0.014 0.000 2.395 88 S HA 0.037 4.526 4.470 0.032 0.000 0.225 88 S C 0.465 175.065 174.600 -0.000 0.000 1.027 88 S CA 0.706 58.909 58.200 0.005 0.000 0.965 88 S CB 0.073 63.278 63.200 0.007 0.000 0.812 88 S HN 0.567 nan 8.310 nan 0.000 0.482 89 Q N 0.558 120.359 119.800 0.002 0.000 2.394 89 Q HA 0.450 4.810 4.340 0.032 0.000 0.273 89 Q C -2.989 173.008 176.000 -0.005 0.000 1.089 89 Q CA -2.492 53.309 55.803 -0.003 0.000 0.812 89 Q CB 0.925 29.662 28.738 -0.001 0.000 1.353 89 Q HN 0.041 nan 8.270 nan 0.000 0.438 90 P HA 0.012 nan 4.420 nan 0.000 0.266 90 P C -0.641 176.651 177.300 -0.015 0.000 1.195 90 P CA 0.166 63.254 63.100 -0.021 0.000 0.768 90 P CB 0.511 32.194 31.700 -0.028 0.000 0.838 91 K N 3.433 123.822 120.400 -0.018 0.000 2.211 91 K HA 0.425 4.765 4.320 0.032 0.000 0.275 91 K C -0.702 175.892 176.600 -0.011 0.000 1.024 91 K CA -0.382 55.900 56.287 -0.009 0.000 0.887 91 K CB 0.259 32.756 32.500 -0.005 0.000 1.084 91 K HN 0.384 nan 8.250 nan 0.000 0.463 92 I N 4.848 125.420 120.570 0.003 0.000 2.378 92 I HA 0.253 4.442 4.170 0.032 0.000 0.291 92 I C -0.873 175.263 176.117 0.031 0.000 0.992 92 I CA -1.166 60.141 61.300 0.012 0.000 1.154 92 I CB 1.902 39.909 38.000 0.012 0.000 1.315 92 I HN 0.290 nan 8.210 nan 0.000 0.448 93 V N 6.621 126.563 119.914 0.046 0.000 2.409 93 V HA 0.316 4.456 4.120 0.032 0.000 0.291 93 V C -0.010 176.149 176.094 0.108 0.000 1.020 93 V CA -0.956 61.389 62.300 0.075 0.000 0.848 93 V CB 1.669 33.543 31.823 0.086 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.430 94 K N 3.148 123.617 120.400 0.116 0.000 2.218 94 K HA 0.205 4.544 4.320 0.032 0.000 0.276 94 K C -0.541 176.204 176.600 0.241 0.000 1.022 94 K CA -0.432 55.950 56.287 0.159 0.000 0.946 94 K CB 1.062 33.629 32.500 0.111 0.000 1.000 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 4.093 125.453 121.300 0.099 0.000 2.368 95 W HA 0.013 4.696 4.660 0.040 0.000 0.316 95 W C -0.469 176.123 176.519 0.121 0.000 1.375 95 W CA -0.119 57.296 57.345 0.116 0.000 1.261 95 W CB 0.251 29.790 29.460 0.131 0.000 1.298 95 W HN 0.431 nan 8.180 nan 0.000 0.539 96 D N 6.060 126.327 120.400 -0.222 0.000 2.460 96 D HA 0.137 4.796 4.640 0.032 0.000 0.232 96 D C 1.392 177.340 176.300 -0.585 0.000 1.079 96 D CA -0.461 53.331 54.000 -0.347 0.000 0.864 96 D CB 0.841 41.575 40.800 -0.110 0.000 1.048 96 D HN 0.640 nan 8.370 nan 0.000 0.523 97 R N 2.372 122.330 120.500 -0.904 0.000 2.189 97 R HA -0.015 4.344 4.340 0.032 0.000 0.218 97 R C 0.016 176.160 176.300 -0.261 0.000 1.074 97 R CA 0.633 56.305 56.100 -0.714 0.000 0.991 97 R CB 0.096 29.873 30.300 -0.873 0.000 0.883 97 R HN 0.148 nan 8.270 nan 0.000 0.457 98 D N 0.898 121.171 120.400 -0.211 0.000 2.363 98 D HA -0.005 4.654 4.640 0.032 0.000 0.220 98 D C 0.995 177.259 176.300 -0.061 0.000 0.994 98 D CA 0.296 54.234 54.000 -0.103 0.000 0.890 98 D CB -0.025 40.724 40.800 -0.086 0.000 0.906 98 D HN 0.255 nan 8.370 nan 0.000 0.530 99 M N 0.000 119.562 119.600 -0.063 0.000 2.572 99 M HA 0.000 4.499 4.480 0.032 0.000 0.227 99 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.600 32.600 0.001 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411