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 3myj_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 0.000 176.316 176.300 0.026 0.000 1.140 0 M CA 0.000 55.307 55.300 0.012 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 2.480 123.055 120.570 0.008 0.000 2.821 1 I HA -0.097 4.073 4.170 0.000 0.000 0.294 1 I C -0.180 175.997 176.117 0.100 0.000 1.210 1 I CA 1.119 62.427 61.300 0.014 0.000 1.430 1 I CB 0.243 38.197 38.000 -0.076 0.000 1.356 1 I HN 0.510 nan 8.210 nan 0.000 0.563 2 Q N 7.285 127.160 119.800 0.124 0.000 2.292 2 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 2 Q C -1.108 175.018 176.000 0.210 0.000 1.024 2 Q CA -0.812 55.114 55.803 0.206 0.000 0.768 2 Q CB 2.475 31.307 28.738 0.158 0.000 1.250 2 Q HN 0.550 nan 8.270 nan 0.000 0.447 3 R N 1.005 121.678 120.500 0.287 0.000 2.621 3 R HA 0.484 4.824 4.340 0.000 0.000 0.292 3 R C -0.725 175.684 176.300 0.183 0.000 0.969 3 R CA -0.641 55.582 56.100 0.204 0.000 0.887 3 R CB 2.049 32.463 30.300 0.191 0.000 1.180 3 R HN 0.434 nan 8.270 nan 0.000 0.450 4 T N 4.566 119.184 114.554 0.108 0.000 2.884 4 T HA 0.186 4.536 4.350 0.000 0.000 0.298 4 T C -2.126 172.577 174.700 0.004 0.000 0.998 4 T CA -1.191 60.927 62.100 0.030 0.000 1.124 4 T CB 0.730 69.629 68.868 0.050 0.000 0.931 4 T HN 0.319 nan 8.240 nan 0.000 0.531 5 P HA 0.187 nan 4.420 nan 0.000 0.271 5 P C -0.448 176.864 177.300 0.020 0.000 1.216 5 P CA -0.301 62.788 63.100 -0.018 0.000 0.771 5 P CB 0.644 32.191 31.700 -0.254 0.000 0.864 6 K N 2.983 123.425 120.400 0.069 0.000 2.174 6 K HA 0.532 4.852 4.320 0.000 0.000 0.275 6 K C 0.027 176.661 176.600 0.057 0.000 1.015 6 K CA -0.567 55.757 56.287 0.061 0.000 0.933 6 K CB 0.786 33.330 32.500 0.074 0.000 1.025 6 K HN 0.442 nan 8.250 nan 0.000 0.463 7 I N 2.424 123.036 120.570 0.070 0.000 2.498 7 I HA 0.190 4.360 4.170 0.000 0.000 0.290 7 I C -0.664 175.550 176.117 0.162 0.000 1.032 7 I CA -0.736 60.620 61.300 0.093 0.000 1.073 7 I CB 2.008 40.039 38.000 0.051 0.000 1.251 7 I HN 0.396 nan 8.210 nan 0.000 0.426 8 Q N 5.115 125.075 119.800 0.267 0.000 2.330 8 Q HA 0.582 4.922 4.340 0.000 0.000 0.269 8 Q C -1.224 175.066 176.000 0.483 0.000 1.022 8 Q CA -0.750 55.268 55.803 0.358 0.000 0.796 8 Q CB 3.598 32.545 28.738 0.348 0.000 1.271 8 Q HN 0.481 nan 8.270 nan 0.000 0.450 9 V N 4.847 125.013 119.914 0.420 0.000 2.417 9 V HA 0.761 4.881 4.120 0.000 0.000 0.291 9 V C -1.748 174.668 176.094 0.536 0.000 1.024 9 V CA -0.191 62.310 62.300 0.335 0.000 0.861 9 V CB 0.666 32.623 31.823 0.223 0.000 0.985 9 V HN 0.768 nan 8.190 nan 0.000 0.436 10 Y N 2.341 122.754 120.300 0.188 0.000 2.774 10 Y HA 0.734 5.284 4.550 -0.000 0.000 0.346 10 Y C -0.635 175.321 175.900 0.093 0.000 1.222 10 Y CA -0.726 57.554 58.100 0.299 0.000 1.088 10 Y CB 0.625 39.220 38.460 0.225 0.000 1.354 10 Y HN 0.674 nan 8.280 nan 0.000 0.455 11 S N 0.987 116.929 115.700 0.404 0.000 2.565 11 S HA 0.455 4.925 4.470 0.000 0.000 0.290 11 S C 0.788 175.534 174.600 0.243 0.000 1.150 11 S CA -0.477 57.846 58.200 0.205 0.000 1.058 11 S CB 2.226 65.670 63.200 0.407 0.000 1.032 11 S HN 1.053 nan 8.310 nan 0.000 0.510 12 R N 0.943 121.517 120.500 0.124 0.000 2.094 12 R HA -0.109 4.231 4.340 0.000 0.000 0.239 12 R C 0.207 176.394 176.300 -0.189 0.000 1.137 12 R CA 1.428 57.501 56.100 -0.044 0.000 0.943 12 R CB -0.274 29.948 30.300 -0.130 0.000 0.850 12 R HN 0.785 nan 8.270 nan 0.000 0.433 13 H N -0.193 118.989 119.070 0.186 0.000 2.567 13 H HA 0.317 4.873 4.556 0.000 0.000 0.345 13 H C -2.241 173.194 175.328 0.179 0.000 1.169 13 H CA -2.674 53.461 56.048 0.145 0.000 1.227 13 H CB 1.219 31.046 29.762 0.109 0.000 1.607 13 H HN 0.126 nan 8.280 nan 0.000 0.534 14 P HA 0.015 nan 4.420 nan 0.000 0.264 14 P C -0.571 176.865 177.300 0.227 0.000 1.193 14 P CA -0.090 63.141 63.100 0.217 0.000 0.763 14 P CB 0.231 32.019 31.700 0.147 0.000 0.810 15 A N 3.893 126.877 122.820 0.274 0.000 2.492 15 A HA 0.184 4.504 4.320 0.000 0.000 0.254 15 A C 0.159 177.834 177.584 0.152 0.000 1.091 15 A CA 0.042 52.244 52.037 0.276 0.000 0.768 15 A CB -0.299 19.012 19.000 0.519 0.000 1.028 15 A HN 0.544 nan 8.150 nan 0.000 0.498 16 E N 2.597 122.848 120.200 0.085 0.000 2.224 16 E HA 0.189 4.539 4.350 0.000 0.000 0.265 16 E C -1.037 175.571 176.600 0.014 0.000 0.878 16 E CA -1.087 55.341 56.400 0.045 0.000 0.759 16 E CB 1.274 30.989 29.700 0.025 0.000 1.164 16 E HN 0.675 nan 8.360 nan 0.000 0.414 17 N N 1.309 120.025 118.700 0.028 0.000 2.411 17 N HA 0.067 4.807 4.740 0.000 0.000 0.261 17 N C 1.007 176.510 175.510 -0.011 0.000 1.248 17 N CA 1.310 54.371 53.050 0.019 0.000 0.885 17 N CB 1.002 39.511 38.487 0.038 0.000 1.062 17 N HN 0.928 nan 8.380 nan 0.000 0.471 18 G N 1.271 110.051 108.800 -0.034 0.000 2.176 18 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 18 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 18 G C -0.179 174.681 174.900 -0.066 0.000 0.979 18 G CA 0.019 45.095 45.100 -0.041 0.000 0.641 18 G HN 0.549 nan 8.290 nan 0.000 0.530 19 K N 1.225 121.570 120.400 -0.091 0.000 2.221 19 K HA 0.576 4.896 4.320 0.000 0.000 0.258 19 K C 0.570 177.075 176.600 -0.158 0.000 0.944 19 K CA 0.001 56.229 56.287 -0.100 0.000 0.823 19 K CB 1.910 34.368 32.500 -0.071 0.000 1.113 19 K HN 0.428 nan 8.250 nan 0.000 0.431 20 S N 2.436 118.053 115.700 -0.139 0.000 2.572 20 S HA 0.211 4.681 4.470 0.000 0.000 0.279 20 S C 0.090 174.611 174.600 -0.132 0.000 1.341 20 S CA -0.326 57.773 58.200 -0.169 0.000 1.043 20 S CB 0.641 63.770 63.200 -0.119 0.000 0.887 20 S HN 0.724 nan 8.310 nan 0.000 0.516 21 N N -0.261 118.343 118.700 -0.160 0.000 3.308 21 N HA 0.500 5.240 4.740 0.000 0.000 0.276 21 N C -2.242 173.344 175.510 0.128 0.000 1.533 21 N CA -0.649 52.443 53.050 0.071 0.000 0.878 21 N CB 1.050 39.489 38.487 -0.080 0.000 1.566 21 N HN 0.602 nan 8.380 nan 0.000 0.546 22 F N 0.866 120.977 119.950 0.269 0.000 2.540 22 F HA 0.517 5.044 4.527 0.000 0.000 0.317 22 F C -0.117 175.706 175.800 0.038 0.000 1.104 22 F CA -0.714 57.398 58.000 0.187 0.000 0.913 22 F CB 1.601 40.640 39.000 0.065 0.000 1.170 22 F HN 0.243 nan 8.300 nan 0.000 0.450 23 L N 4.902 126.006 121.223 -0.199 0.000 2.275 23 L HA 0.518 4.858 4.340 0.000 0.000 0.288 23 L C -0.889 175.761 176.870 -0.366 0.000 1.046 23 L CA -0.103 54.279 54.840 -0.763 0.000 0.805 23 L CB 0.389 41.499 42.059 -1.581 0.000 1.193 23 L HN 0.457 nan 8.230 nan 0.000 0.426 24 N N 3.540 121.952 118.700 -0.479 0.000 2.314 24 N HA 0.402 5.142 4.740 0.000 0.000 0.304 24 N C -1.513 173.772 175.510 -0.375 0.000 1.073 24 N CA -0.341 52.447 53.050 -0.436 0.000 0.822 24 N CB 1.929 39.871 38.487 -0.908 0.000 1.280 24 N HN 0.615 nan 8.380 nan 0.000 0.489 25 c N 3.528 122.092 118.600 -0.061 0.000 2.356 25 c HA 0.406 4.976 4.570 0.000 0.000 0.324 25 c C -0.966 173.301 174.090 0.295 0.000 1.167 25 c CA -0.751 55.629 56.329 0.085 0.000 1.420 25 c CB -1.410 41.123 42.510 0.038 0.000 2.036 25 c HN 0.667 nan 8.230 nan 0.000 0.435 26 Y N 6.761 127.214 120.300 0.255 0.000 2.353 26 Y HA 0.571 5.120 4.550 -0.000 0.000 0.340 26 Y C -0.039 176.039 175.900 0.296 0.000 0.972 26 Y CA -0.531 57.772 58.100 0.337 0.000 1.157 26 Y CB 1.137 39.858 38.460 0.436 0.000 1.157 26 Y HN 0.654 nan 8.280 nan 0.000 0.495 27 V N 3.729 123.631 119.914 -0.019 0.000 2.483 27 V HA 0.940 5.060 4.120 0.000 0.000 0.295 27 V C -0.466 175.623 176.094 -0.008 0.000 1.035 27 V CA -0.201 62.090 62.300 -0.014 0.000 0.896 27 V CB 0.887 32.696 31.823 -0.024 0.000 0.986 27 V HN 0.854 nan 8.190 nan 0.000 0.447 28 S N 1.683 117.428 115.700 0.076 0.000 2.671 28 S HA 0.839 5.309 4.470 0.000 0.000 0.277 28 S C 0.656 175.375 174.600 0.198 0.000 1.165 28 S CA -0.050 58.200 58.200 0.084 0.000 0.822 28 S CB 1.123 64.221 63.200 -0.169 0.000 1.150 28 S HN 2.630 nan 8.310 nan 0.000 0.479 29 G N 0.320 109.178 108.800 0.096 0.000 2.179 29 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 29 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 29 G C -0.223 174.756 174.900 0.132 0.000 1.010 29 G CA 0.766 45.919 45.100 0.088 0.000 0.736 29 G HN 1.625 nan 8.290 nan 0.000 0.513 30 F N -1.110 118.905 119.950 0.109 0.000 2.483 30 F HA 0.916 5.444 4.527 0.000 0.000 0.329 30 F C 0.053 176.043 175.800 0.316 0.000 1.064 30 F CA -1.856 56.185 58.000 0.069 0.000 0.986 30 F CB 1.507 40.379 39.000 -0.214 0.000 1.218 30 F HN 0.168 nan 8.300 nan 0.000 0.484 31 H N 1.217 120.554 119.070 0.445 0.000 3.123 31 H HA 0.318 4.874 4.556 -0.000 0.000 0.346 31 H C -2.985 172.643 175.328 0.500 0.000 1.138 31 H CA -1.383 54.945 56.048 0.467 0.000 1.273 31 H CB 3.150 33.054 29.762 0.238 0.000 1.926 31 H HN 0.473 nan 8.280 nan 0.000 0.524 32 P HA 0.059 nan 4.420 nan 0.000 0.297 32 P C 0.609 177.993 177.300 0.140 0.000 1.303 32 P CA -0.137 63.037 63.100 0.124 0.000 0.753 32 P CB 0.884 32.640 31.700 0.094 0.000 1.281 33 S N -2.865 112.690 115.700 -0.241 0.000 2.501 33 S HA 0.019 4.489 4.470 0.000 0.000 0.220 33 S C 0.474 175.057 174.600 -0.028 0.000 0.997 33 S CA 0.103 58.049 58.200 -0.423 0.000 0.919 33 S CB -0.871 61.587 63.200 -1.238 0.000 0.778 33 S HN 0.271 nan 8.310 nan 0.000 0.523 34 D N 1.809 122.177 120.400 -0.053 0.000 2.434 34 D HA 0.429 5.069 4.640 0.000 0.000 0.252 34 D C -0.493 175.793 176.300 -0.023 0.000 1.185 34 D CA 0.611 54.577 54.000 -0.057 0.000 0.886 34 D CB 0.558 41.306 40.800 -0.087 0.000 1.148 34 D HN 0.419 nan 8.370 nan 0.000 0.483 35 I N 1.091 121.625 120.570 -0.059 0.000 2.841 35 I HA 0.190 4.360 4.170 0.000 0.000 0.298 35 I C -1.316 174.714 176.117 -0.146 0.000 1.304 35 I CA -0.752 60.477 61.300 -0.117 0.000 1.019 35 I CB 2.283 40.067 38.000 -0.359 0.000 1.282 35 I HN 0.138 nan 8.210 nan 0.000 0.432 36 E N 5.760 125.857 120.200 -0.171 0.000 2.176 36 E HA 0.649 4.999 4.350 0.000 0.000 0.267 36 E C -1.989 174.433 176.600 -0.296 0.000 0.893 36 E CA -0.592 55.696 56.400 -0.188 0.000 0.761 36 E CB 1.943 31.567 29.700 -0.127 0.000 1.133 36 E HN 0.380 nan 8.360 nan 0.000 0.409 37 V N 4.996 124.638 119.914 -0.453 0.000 2.524 37 V HA 0.330 4.450 4.120 0.000 0.000 0.297 37 V C -0.858 174.925 176.094 -0.519 0.000 1.035 37 V CA -0.909 61.001 62.300 -0.650 0.000 0.867 37 V CB 1.794 32.811 31.823 -1.344 0.000 1.004 37 V HN 0.745 nan 8.190 nan 0.000 0.426 38 D N 3.943 124.167 120.400 -0.293 0.000 2.342 38 D HA 0.608 5.248 4.640 0.000 0.000 0.243 38 D C -0.594 175.630 176.300 -0.126 0.000 1.019 38 D CA -0.347 53.551 54.000 -0.169 0.000 0.864 38 D CB 2.945 43.682 40.800 -0.105 0.000 1.315 38 D HN 0.305 nan 8.370 nan 0.000 0.468 39 L N 1.689 122.870 121.223 -0.071 0.000 2.307 39 L HA 0.462 4.802 4.340 0.000 0.000 0.282 39 L C -0.221 176.644 176.870 -0.008 0.000 1.051 39 L CA -0.668 54.147 54.840 -0.042 0.000 0.804 39 L CB 0.901 42.931 42.059 -0.048 0.000 1.197 39 L HN 0.104 nan 8.230 nan 0.000 0.431 40 L N 3.478 124.709 121.223 0.015 0.000 2.346 40 L HA 0.566 4.906 4.340 0.000 0.000 0.274 40 L C -0.354 176.515 176.870 -0.001 0.000 1.007 40 L CA -0.688 54.156 54.840 0.006 0.000 0.818 40 L CB 1.933 43.985 42.059 -0.012 0.000 1.284 40 L HN 0.518 nan 8.230 nan 0.000 0.424 41 K N 3.179 123.535 120.400 -0.075 0.000 2.483 41 K HA 0.284 4.604 4.320 0.000 0.000 0.256 41 K C -0.428 176.040 176.600 -0.221 0.000 0.961 41 K CA -0.477 55.640 56.287 -0.283 0.000 0.873 41 K CB 0.622 33.025 32.500 -0.163 0.000 1.107 41 K HN 0.655 nan 8.250 nan 0.000 0.432 42 N N 3.423 121.970 118.700 -0.255 0.000 2.716 42 N HA -0.234 4.506 4.740 0.000 0.000 0.250 42 N C 0.565 176.027 175.510 -0.079 0.000 1.033 42 N CA 1.547 54.514 53.050 -0.139 0.000 0.727 42 N CB -1.162 37.255 38.487 -0.116 0.000 0.950 42 N HN 1.120 nan 8.380 nan 0.000 0.541 43 G N -0.606 108.155 108.800 -0.065 0.000 2.258 43 G HA2 -0.342 3.618 3.960 0.000 0.000 0.233 43 G HA3 -0.342 3.618 3.960 0.000 0.000 0.233 43 G C -0.166 174.714 174.900 -0.034 0.000 1.006 43 G CA 0.522 45.599 45.100 -0.038 0.000 0.620 43 G HN 0.643 nan 8.290 nan 0.000 0.511 44 E N 0.979 121.154 120.200 -0.041 0.000 2.174 44 E HA 0.540 4.890 4.350 0.000 0.000 0.282 44 E C 0.679 177.266 176.600 -0.021 0.000 0.992 44 E CA -0.921 55.462 56.400 -0.028 0.000 0.803 44 E CB 0.448 30.133 29.700 -0.025 0.000 1.090 44 E HN 0.338 nan 8.360 nan 0.000 0.396 45 R N 5.161 125.651 120.500 -0.017 0.000 2.484 45 R HA 0.067 4.407 4.340 0.000 0.000 0.293 45 R C -0.231 176.067 176.300 -0.003 0.000 1.023 45 R CA -0.022 56.070 56.100 -0.014 0.000 1.037 45 R CB 0.237 30.526 30.300 -0.018 0.000 0.951 45 R HN 0.597 nan 8.270 nan 0.000 0.418 46 I N 4.592 125.165 120.570 0.005 0.000 2.474 46 I HA -0.022 4.148 4.170 0.000 0.000 0.287 46 I C 1.308 177.431 176.117 0.010 0.000 1.048 46 I CA 0.077 61.388 61.300 0.017 0.000 1.383 46 I CB 1.459 39.477 38.000 0.030 0.000 1.412 46 I HN 0.729 nan 8.210 nan 0.000 0.531 47 E N 3.896 124.102 120.200 0.011 0.000 2.060 47 E HA -0.047 4.303 4.350 0.000 0.000 0.189 47 E C 0.608 177.212 176.600 0.007 0.000 0.974 47 E CA 0.734 57.139 56.400 0.008 0.000 0.808 47 E CB 0.219 29.923 29.700 0.007 0.000 0.768 47 E HN 0.388 nan 8.360 nan 0.000 0.453 48 K N 1.870 122.272 120.400 0.003 0.000 2.333 48 K HA 0.198 4.518 4.320 0.000 0.000 0.241 48 K C -1.385 175.203 176.600 -0.019 0.000 1.193 48 K CA -0.179 56.105 56.287 -0.006 0.000 1.142 48 K CB 0.476 32.973 32.500 -0.004 0.000 1.731 48 K HN -0.136 nan 8.250 nan 0.000 0.344 49 V N 2.571 122.474 119.914 -0.018 0.000 2.448 49 V HA 0.279 4.399 4.120 0.000 0.000 0.295 49 V C -0.054 175.977 176.094 -0.106 0.000 1.025 49 V CA -0.840 61.439 62.300 -0.034 0.000 0.859 49 V CB 1.654 33.509 31.823 0.053 0.000 0.988 49 V HN 0.554 nan 8.190 nan 0.000 0.431 50 E N 2.448 122.424 120.200 -0.372 0.000 2.243 50 E HA 0.710 5.060 4.350 0.000 0.000 0.260 50 E C -1.179 175.001 176.600 -0.700 0.000 0.985 50 E CA -0.751 55.300 56.400 -0.582 0.000 0.858 50 E CB 1.972 31.229 29.700 -0.739 0.000 1.210 50 E HN 0.973 nan 8.360 nan 0.000 0.411 51 H N -2.547 116.181 119.070 -0.569 0.000 3.012 51 H HA 0.402 4.958 4.556 -0.000 0.000 0.367 51 H C -0.882 174.358 175.328 -0.146 0.000 1.211 51 H CA -1.096 54.645 56.048 -0.511 0.000 1.139 51 H CB 0.882 29.955 29.762 -1.148 0.000 1.838 51 H HN 0.396 nan 8.280 nan 0.000 0.550 52 S N 1.179 116.959 115.700 0.134 0.000 2.584 52 S HA 0.064 4.534 4.470 0.000 0.000 0.270 52 S C -0.258 174.408 174.600 0.111 0.000 1.346 52 S CA -0.662 57.623 58.200 0.141 0.000 1.018 52 S CB 0.376 63.700 63.200 0.208 0.000 0.899 52 S HN 0.671 nan 8.310 nan 0.000 0.542 53 D N 1.147 121.583 120.400 0.059 0.000 2.389 53 D HA 0.127 4.767 4.640 0.000 0.000 0.247 53 D C 0.194 176.521 176.300 0.044 0.000 1.128 53 D CA -0.308 53.722 54.000 0.050 0.000 0.884 53 D CB 0.421 41.233 40.800 0.019 0.000 1.194 53 D HN 0.529 nan 8.370 nan 0.000 0.441 54 L N 2.298 123.556 121.223 0.058 0.000 2.700 54 L HA -0.052 4.288 4.340 0.000 0.000 0.276 54 L C 0.273 177.147 176.870 0.007 0.000 1.200 54 L CA 1.083 55.945 54.840 0.036 0.000 0.951 54 L CB -0.138 41.942 42.059 0.034 0.000 1.226 54 L HN 0.258 nan 8.230 nan 0.000 0.489 55 S N 3.895 119.493 115.700 -0.170 0.000 2.740 55 S HA 0.897 5.367 4.470 0.000 0.000 0.300 55 S C -0.993 173.408 174.600 -0.333 0.000 1.147 55 S CA -0.539 57.453 58.200 -0.346 0.000 0.871 55 S CB 0.944 63.826 63.200 -0.529 0.000 1.173 55 S HN 0.471 nan 8.310 nan 0.000 0.510 56 F N -0.708 119.082 119.950 -0.266 0.000 2.643 56 F HA 0.816 5.343 4.527 -0.000 0.000 0.314 56 F C -0.161 175.715 175.800 0.126 0.000 1.096 56 F CA -0.968 56.937 58.000 -0.159 0.000 0.953 56 F CB 0.883 39.678 39.000 -0.343 0.000 1.345 56 F HN 0.384 nan 8.300 nan 0.000 0.468 57 S N 0.285 116.185 115.700 0.334 0.000 2.713 57 S HA 0.311 4.781 4.470 0.000 0.000 0.277 57 S C 0.952 175.548 174.600 -0.007 0.000 1.168 57 S CA -0.917 57.378 58.200 0.157 0.000 0.994 57 S CB 1.350 64.608 63.200 0.097 0.000 1.054 57 S HN 0.727 nan 8.310 nan 0.000 0.555 58 K N 0.823 121.152 120.400 -0.119 0.000 2.152 58 K HA -0.166 4.154 4.320 0.000 0.000 0.206 58 K C 0.879 177.196 176.600 -0.472 0.000 1.048 58 K CA 1.696 57.813 56.287 -0.283 0.000 0.933 58 K CB -0.267 32.118 32.500 -0.192 0.000 0.721 58 K HN 0.651 nan 8.250 nan 0.000 0.447 59 D N -2.124 118.110 120.400 -0.276 0.000 2.328 59 D HA -0.108 4.532 4.640 0.000 0.000 0.226 59 D C -0.106 176.124 176.300 -0.116 0.000 1.066 59 D CA -0.003 53.865 54.000 -0.220 0.000 0.861 59 D CB -0.444 40.319 40.800 -0.062 0.000 0.912 59 D HN 0.391 nan 8.370 nan 0.000 0.521 60 W N -0.056 121.208 121.300 -0.061 0.000 1.273 60 W HA -0.278 4.382 4.660 -0.000 0.000 0.240 60 W C 0.378 176.669 176.519 -0.380 0.000 0.987 60 W CA 0.401 57.579 57.345 -0.279 0.000 0.393 60 W CB -2.329 26.919 29.460 -0.353 0.000 1.994 60 W HN 0.190 nan 8.180 nan 0.000 1.170 61 S N 1.168 116.849 115.700 -0.031 0.000 2.549 61 S HA 0.526 4.996 4.470 0.000 0.000 0.279 61 S C -0.109 174.337 174.600 -0.256 0.000 1.321 61 S CA -0.522 57.621 58.200 -0.095 0.000 1.054 61 S CB 0.590 63.798 63.200 0.013 0.000 0.899 61 S HN 0.077 nan 8.310 nan 0.000 0.497 62 F N 2.157 121.908 119.950 -0.331 0.000 2.380 62 F HA 0.519 5.046 4.527 0.000 0.000 0.325 62 F C 0.353 175.795 175.800 -0.596 0.000 1.136 62 F CA -0.488 57.172 58.000 -0.566 0.000 1.171 62 F CB 0.582 39.003 39.000 -0.964 0.000 1.230 62 F HN 0.761 nan 8.300 nan 0.000 0.554 63 Y N -0.549 119.724 120.300 -0.046 0.000 2.534 63 Y HA 0.839 5.389 4.550 -0.000 0.000 0.345 63 Y C -2.015 174.025 175.900 0.234 0.000 1.031 63 Y CA -1.851 56.279 58.100 0.049 0.000 1.022 63 Y CB 1.172 39.634 38.460 0.002 0.000 1.292 63 Y HN 0.457 nan 8.280 nan 0.000 0.459 64 L N 3.449 124.922 121.223 0.417 0.000 2.434 64 L HA 0.517 4.857 4.340 0.000 0.000 0.260 64 L C -1.644 175.520 176.870 0.490 0.000 0.983 64 L CA -1.071 54.005 54.840 0.393 0.000 0.820 64 L CB 2.562 44.841 42.059 0.367 0.000 1.361 64 L HN 0.729 nan 8.230 nan 0.000 0.410 65 L N 2.161 123.676 121.223 0.486 0.000 2.287 65 L HA 0.538 4.878 4.340 0.000 0.000 0.287 65 L C -1.295 175.800 176.870 0.376 0.000 1.022 65 L CA 0.085 55.237 54.840 0.521 0.000 0.814 65 L CB 0.760 43.087 42.059 0.446 0.000 1.217 65 L HN 0.261 nan 8.230 nan 0.000 0.420 66 Y N 5.269 125.741 120.300 0.287 0.000 2.387 66 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 66 Y C -0.642 175.380 175.900 0.202 0.000 1.067 66 Y CA -0.212 57.996 58.100 0.180 0.000 1.114 66 Y CB 1.524 40.019 38.460 0.059 0.000 1.208 66 Y HN 0.582 nan 8.280 nan 0.000 0.458 67 Y N -1.114 119.287 120.300 0.169 0.000 2.552 67 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 67 Y C -1.063 174.920 175.900 0.137 0.000 1.094 67 Y CA -1.177 56.987 58.100 0.108 0.000 1.028 67 Y CB 1.702 40.223 38.460 0.102 0.000 1.321 67 Y HN 0.522 nan 8.280 nan 0.000 0.456 68 T N 1.435 116.137 114.554 0.246 0.000 2.916 68 T HA 0.346 4.696 4.350 0.000 0.000 0.305 68 T C -1.386 173.298 174.700 -0.027 0.000 1.119 68 T CA -0.706 61.457 62.100 0.104 0.000 1.008 68 T CB 1.385 70.239 68.868 -0.023 0.000 1.129 68 T HN 0.792 nan 8.240 nan 0.000 0.480 69 E N 2.418 122.451 120.200 -0.278 0.000 2.415 69 E HA 0.430 4.780 4.350 0.000 0.000 0.263 69 E C -0.615 175.897 176.600 -0.146 0.000 0.995 69 E CA 0.199 56.261 56.400 -0.564 0.000 0.915 69 E CB 0.281 29.680 29.700 -0.502 0.000 0.951 69 E HN 0.411 nan 8.360 nan 0.000 0.449 70 F N -0.622 119.085 119.950 -0.405 0.000 2.645 70 F HA 0.511 5.038 4.527 -0.000 0.000 0.310 70 F C -1.123 174.535 175.800 -0.236 0.000 1.102 70 F CA -1.310 56.505 58.000 -0.307 0.000 0.952 70 F CB 1.247 39.960 39.000 -0.478 0.000 1.326 70 F HN 0.061 nan 8.300 nan 0.000 0.456 71 T N 4.630 118.936 114.554 -0.414 0.000 2.842 71 T HA 0.457 4.807 4.350 0.000 0.000 0.308 71 T C -2.782 171.660 174.700 -0.431 0.000 1.041 71 T CA -1.138 60.685 62.100 -0.462 0.000 0.964 71 T CB 1.045 69.796 68.868 -0.196 0.000 0.972 71 T HN 0.428 nan 8.240 nan 0.000 0.460 72 P HA 0.266 nan 4.420 nan 0.000 0.271 72 P C -0.125 177.205 177.300 0.051 0.000 1.218 72 P CA -0.194 62.812 63.100 -0.157 0.000 0.780 72 P CB 0.645 32.325 31.700 -0.033 0.000 0.901 73 T N -2.486 112.186 114.554 0.197 0.000 2.888 73 T HA 0.270 4.620 4.350 0.000 0.000 0.288 73 T C 1.003 175.798 174.700 0.159 0.000 1.063 73 T CA -0.683 61.499 62.100 0.136 0.000 1.010 73 T CB 1.638 70.576 68.868 0.118 0.000 1.214 73 T HN 0.394 nan 8.240 nan 0.000 0.533 74 E N 0.185 120.447 120.200 0.103 0.000 2.077 74 E HA -0.111 4.239 4.350 0.000 0.000 0.193 74 E C 1.541 178.200 176.600 0.098 0.000 0.989 74 E CA 1.105 57.558 56.400 0.088 0.000 0.800 74 E CB 0.038 29.770 29.700 0.054 0.000 0.746 74 E HN 0.577 nan 8.360 nan 0.000 0.452 75 K N 0.096 120.552 120.400 0.093 0.000 2.354 75 K HA 0.060 4.380 4.320 0.000 0.000 0.194 75 K C -0.261 176.388 176.600 0.082 0.000 1.045 75 K CA -0.144 56.188 56.287 0.075 0.000 1.026 75 K CB 0.571 33.099 32.500 0.046 0.000 0.866 75 K HN 0.033 nan 8.250 nan 0.000 0.530 76 D N 2.592 123.065 120.400 0.122 0.000 2.390 76 D HA 0.034 4.674 4.640 0.000 0.000 0.249 76 D C -0.336 176.022 176.300 0.096 0.000 1.144 76 D CA 0.575 54.612 54.000 0.063 0.000 0.880 76 D CB 0.994 41.846 40.800 0.087 0.000 1.182 76 D HN 0.076 nan 8.370 nan 0.000 0.451 77 E N 1.262 121.418 120.200 -0.074 0.000 2.191 77 E HA 0.359 4.709 4.350 0.000 0.000 0.278 77 E C -0.848 175.634 176.600 -0.196 0.000 0.972 77 E CA -0.591 55.820 56.400 0.019 0.000 0.804 77 E CB 1.232 30.946 29.700 0.023 0.000 1.110 77 E HN 0.338 nan 8.360 nan 0.000 0.394 78 Y N 0.394 120.850 120.300 0.261 0.000 2.536 78 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 78 Y C -0.030 175.958 175.900 0.147 0.000 1.000 78 Y CA -0.742 57.442 58.100 0.139 0.000 1.051 78 Y CB 2.287 40.736 38.460 -0.019 0.000 1.259 78 Y HN 0.584 nan 8.280 nan 0.000 0.468 79 A N 0.535 123.470 122.820 0.192 0.000 2.609 79 A HA 0.695 5.015 4.320 0.000 0.000 0.291 79 A C -1.875 175.744 177.584 0.058 0.000 1.096 79 A CA -0.744 51.370 52.037 0.129 0.000 0.684 79 A CB 1.186 20.237 19.000 0.085 0.000 1.282 79 A HN 0.839 nan 8.150 nan 0.000 0.412 80 c N 0.795 119.419 118.600 0.041 0.000 2.379 80 c HA 0.845 5.415 4.570 0.000 0.000 0.323 80 c C -0.080 173.993 174.090 -0.028 0.000 1.262 80 c CA -0.469 55.852 56.329 -0.013 0.000 1.581 80 c CB 0.451 42.960 42.510 -0.002 0.000 2.221 80 c HN 0.889 nan 8.230 nan 0.000 0.497 81 R N 4.829 125.288 120.500 -0.069 0.000 2.393 81 R HA 0.759 5.099 4.340 0.000 0.000 0.315 81 R C -1.815 174.412 176.300 -0.121 0.000 0.952 81 R CA -0.336 55.721 56.100 -0.073 0.000 0.842 81 R CB 1.454 31.719 30.300 -0.059 0.000 1.163 81 R HN 0.650 nan 8.270 nan 0.000 0.450 82 V N 4.740 124.588 119.914 -0.109 0.000 2.487 82 V HA 0.400 4.520 4.120 0.000 0.000 0.298 82 V C -0.445 175.587 176.094 -0.104 0.000 1.028 82 V CA -0.928 61.283 62.300 -0.149 0.000 0.860 82 V CB 1.793 33.520 31.823 -0.159 0.000 0.991 82 V HN 0.754 nan 8.190 nan 0.000 0.427 83 N N 2.498 121.132 118.700 -0.109 0.000 2.335 83 N HA 0.572 5.312 4.740 0.000 0.000 0.304 83 N C -1.357 174.146 175.510 -0.012 0.000 1.135 83 N CA -0.384 52.633 53.050 -0.056 0.000 0.817 83 N CB 2.082 40.534 38.487 -0.058 0.000 1.294 83 N HN 0.912 nan 8.380 nan 0.000 0.497 84 H N 0.562 119.568 119.070 -0.106 0.000 3.024 84 H HA 0.077 4.633 4.556 0.000 0.000 0.324 84 H C 0.063 175.366 175.328 -0.041 0.000 1.347 84 H CA -0.431 55.560 56.048 -0.096 0.000 1.182 84 H CB 1.329 31.018 29.762 -0.121 0.000 1.889 84 H HN 0.249 nan 8.280 nan 0.000 0.528 85 V N 2.525 122.126 119.914 -0.522 0.000 2.453 85 V HA -0.238 3.882 4.120 0.000 0.000 0.252 85 V C 2.237 178.321 176.094 -0.017 0.000 1.068 85 V CA 3.238 65.396 62.300 -0.236 0.000 1.070 85 V CB -0.640 31.021 31.823 -0.270 0.000 0.664 85 V HN 0.901 nan 8.190 nan 0.000 0.461 86 T N -2.064 112.607 114.554 0.194 0.000 3.035 86 T HA 0.094 4.444 4.350 0.000 0.000 0.268 86 T C 0.595 175.369 174.700 0.124 0.000 1.109 86 T CA 0.379 62.605 62.100 0.210 0.000 1.119 86 T CB -0.394 68.654 68.868 0.301 0.000 0.900 86 T HN 0.374 nan 8.240 nan 0.000 0.503 87 L N 2.497 123.783 121.223 0.104 0.000 2.272 87 L HA 0.420 4.760 4.340 0.000 0.000 0.289 87 L C 1.417 178.303 176.870 0.027 0.000 1.032 87 L CA -0.680 54.192 54.840 0.054 0.000 0.810 87 L CB 1.724 43.808 42.059 0.043 0.000 1.205 87 L HN 0.150 nan 8.230 nan 0.000 0.422 88 S N 1.156 116.868 115.700 0.020 0.000 2.489 88 S HA 0.050 4.520 4.470 0.000 0.000 0.228 88 S C 0.536 175.138 174.600 0.002 0.000 0.995 88 S CA 0.150 58.355 58.200 0.009 0.000 0.934 88 S CB 0.135 63.341 63.200 0.010 0.000 0.771 88 S HN 0.716 nan 8.310 nan 0.000 0.522 89 Q N 0.630 120.432 119.800 0.003 0.000 2.495 89 Q HA 0.536 4.876 4.340 0.000 0.000 0.287 89 Q C -3.041 172.955 176.000 -0.007 0.000 1.078 89 Q CA -2.418 53.383 55.803 -0.004 0.000 0.793 89 Q CB 2.163 30.899 28.738 -0.003 0.000 1.459 89 Q HN 0.049 nan 8.270 nan 0.000 0.422 90 P HA 0.032 nan 4.420 nan 0.000 0.268 90 P C -1.244 176.045 177.300 -0.018 0.000 1.205 90 P CA -0.119 62.967 63.100 -0.023 0.000 0.771 90 P CB 0.509 32.191 31.700 -0.031 0.000 0.858 91 K N 3.569 123.956 120.400 -0.022 0.000 2.211 91 K HA 0.417 4.737 4.320 0.000 0.000 0.275 91 K C -0.793 175.797 176.600 -0.016 0.000 1.024 91 K CA -0.220 56.059 56.287 -0.013 0.000 0.887 91 K CB -0.041 32.452 32.500 -0.012 0.000 1.084 91 K HN 0.342 nan 8.250 nan 0.000 0.463 92 I N 5.241 125.810 120.570 -0.001 0.000 2.362 92 I HA 0.297 4.467 4.170 0.000 0.000 0.289 92 I C -0.854 175.279 176.117 0.027 0.000 0.994 92 I CA -1.293 60.011 61.300 0.006 0.000 1.158 92 I CB 1.805 39.809 38.000 0.007 0.000 1.315 92 I HN 0.243 nan 8.210 nan 0.000 0.451 93 V N 6.669 126.608 119.914 0.041 0.000 2.409 93 V HA 0.320 4.440 4.120 0.000 0.000 0.291 93 V C 0.057 176.214 176.094 0.105 0.000 1.020 93 V CA -0.913 61.429 62.300 0.071 0.000 0.848 93 V CB 1.697 33.570 31.823 0.083 0.000 0.990 93 V HN 0.643 nan 8.190 nan 0.000 0.430 94 K N 3.265 123.732 120.400 0.112 0.000 2.218 94 K HA 0.243 4.563 4.320 0.000 0.000 0.276 94 K C -0.596 176.143 176.600 0.232 0.000 1.022 94 K CA -0.422 55.957 56.287 0.153 0.000 0.946 94 K CB 1.186 33.749 32.500 0.105 0.000 1.000 94 K HN 0.685 nan 8.250 nan 0.000 0.468 95 W N 4.098 125.454 121.300 0.092 0.000 2.304 95 W HA 0.061 4.721 4.660 -0.000 0.000 0.313 95 W C -0.541 176.047 176.519 0.116 0.000 1.323 95 W CA -0.090 57.319 57.345 0.108 0.000 1.223 95 W CB 0.459 29.991 29.460 0.120 0.000 1.237 95 W HN 0.443 nan 8.180 nan 0.000 0.535 96 D N 5.788 125.995 120.400 -0.321 0.000 2.492 96 D HA 0.150 4.790 4.640 0.000 0.000 0.248 96 D C 1.328 177.184 176.300 -0.741 0.000 1.101 96 D CA -0.600 53.121 54.000 -0.466 0.000 0.840 96 D CB 1.284 41.983 40.800 -0.168 0.000 1.209 96 D HN 0.678 nan 8.370 nan 0.000 0.524 97 R N 2.375 122.297 120.500 -0.963 0.000 2.241 97 R HA -0.104 4.236 4.340 0.000 0.000 0.224 97 R C 0.229 176.425 176.300 -0.174 0.000 1.101 97 R CA 0.893 56.592 56.100 -0.668 0.000 0.995 97 R CB 0.037 30.015 30.300 -0.537 0.000 0.870 97 R HN 0.123 nan 8.270 nan 0.000 0.463 98 D N 0.249 120.555 120.400 -0.156 0.000 2.561 98 D HA 0.264 4.904 4.640 0.000 0.000 0.232 98 D C -0.320 175.965 176.300 -0.025 0.000 1.198 98 D CA 0.046 54.012 54.000 -0.055 0.000 0.826 98 D CB 0.218 40.988 40.800 -0.051 0.000 0.992 98 D HN 0.232 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.599 119.600 -0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411