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 3hcv_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 0.000 176.343 176.300 0.071 0.000 1.140 0 M CA 0.000 55.329 55.300 0.049 0.000 0.988 0 M CB 0.000 32.643 32.600 0.072 0.000 1.302 1 I N 4.896 125.502 120.570 0.061 0.000 2.598 1 I HA 0.053 4.286 4.170 0.105 0.000 0.284 1 I C 0.127 176.345 176.117 0.170 0.000 1.140 1 I CA 0.488 61.836 61.300 0.079 0.000 1.420 1 I CB 0.813 38.836 38.000 0.038 0.000 1.387 1 I HN 0.606 nan 8.210 nan 0.000 0.553 2 Q N 6.826 126.734 119.800 0.180 0.000 2.306 2 Q HA 0.644 5.047 4.340 0.105 0.000 0.265 2 Q C -0.873 175.271 176.000 0.239 0.000 1.022 2 Q CA -0.988 54.973 55.803 0.262 0.000 0.853 2 Q CB 2.581 31.434 28.738 0.191 0.000 1.327 2 Q HN 0.525 nan 8.270 nan 0.000 0.449 3 R N 0.572 121.261 120.500 0.315 0.000 2.561 3 R HA 0.368 4.771 4.340 0.105 0.000 0.297 3 R C -0.771 175.678 176.300 0.248 0.000 0.969 3 R CA -0.536 55.710 56.100 0.243 0.000 0.879 3 R CB 2.227 32.657 30.300 0.216 0.000 1.178 3 R HN 0.462 nan 8.270 nan 0.000 0.445 4 T N 4.075 118.727 114.554 0.163 0.000 2.907 4 T HA 0.246 4.659 4.350 0.105 0.000 0.298 4 T C -2.141 172.581 174.700 0.037 0.000 1.017 4 T CA -1.552 60.601 62.100 0.090 0.000 1.118 4 T CB 0.669 69.589 68.868 0.088 0.000 0.948 4 T HN 0.310 nan 8.240 nan 0.000 0.531 5 P HA 0.197 nan 4.420 nan 0.000 0.271 5 P C -0.645 176.667 177.300 0.020 0.000 1.216 5 P CA -0.253 62.839 63.100 -0.013 0.000 0.771 5 P CB 0.496 32.018 31.700 -0.297 0.000 0.864 6 K N 2.946 123.388 120.400 0.070 0.000 2.237 6 K HA 0.435 4.818 4.320 0.105 0.000 0.270 6 K C 0.116 176.739 176.600 0.038 0.000 1.015 6 K CA -0.273 56.046 56.287 0.054 0.000 0.949 6 K CB 0.386 32.925 32.500 0.065 0.000 0.976 6 K HN 0.453 nan 8.250 nan 0.000 0.472 7 I N 2.195 122.800 120.570 0.059 0.000 2.534 7 I HA 0.186 4.419 4.170 0.105 0.000 0.288 7 I C -0.709 175.501 176.117 0.154 0.000 1.077 7 I CA -0.650 60.697 61.300 0.080 0.000 1.051 7 I CB 1.975 40.000 38.000 0.041 0.000 1.234 7 I HN 0.405 nan 8.210 nan 0.000 0.425 8 Q N 5.153 125.108 119.800 0.259 0.000 2.337 8 Q HA 0.680 5.083 4.340 0.105 0.000 0.270 8 Q C -1.393 174.886 176.000 0.464 0.000 1.043 8 Q CA -0.879 55.139 55.803 0.358 0.000 0.794 8 Q CB 3.656 32.624 28.738 0.383 0.000 1.281 8 Q HN 0.414 nan 8.270 nan 0.000 0.446 9 V N 3.545 123.714 119.914 0.425 0.000 2.487 9 V HA 0.648 4.831 4.120 0.105 0.000 0.298 9 V C -1.062 175.345 176.094 0.521 0.000 1.028 9 V CA -0.713 61.778 62.300 0.318 0.000 0.860 9 V CB 0.577 32.544 31.823 0.241 0.000 0.991 9 V HN 0.772 nan 8.190 nan 0.000 0.427 10 Y N 1.426 121.837 120.300 0.185 0.000 2.741 10 Y HA 0.743 5.355 4.550 0.103 0.000 0.339 10 Y C -0.365 175.545 175.900 0.017 0.000 1.226 10 Y CA -1.259 57.003 58.100 0.270 0.000 1.072 10 Y CB 0.835 39.423 38.460 0.214 0.000 1.331 10 Y HN 0.560 nan 8.280 nan 0.000 0.453 11 S N 0.841 116.708 115.700 0.278 0.000 2.617 11 S HA 0.452 4.985 4.470 0.105 0.000 0.283 11 S C 0.791 175.512 174.600 0.202 0.000 1.189 11 S CA -0.493 57.782 58.200 0.126 0.000 1.036 11 S CB 2.219 65.606 63.200 0.312 0.000 1.014 11 S HN 1.029 nan 8.310 nan 0.000 0.522 12 R N 0.715 121.267 120.500 0.086 0.000 2.073 12 R HA -0.063 4.340 4.340 0.105 0.000 0.234 12 R C 0.148 176.338 176.300 -0.183 0.000 1.134 12 R CA 1.215 57.270 56.100 -0.074 0.000 0.952 12 R CB -0.201 29.981 30.300 -0.197 0.000 0.850 12 R HN 0.779 nan 8.270 nan 0.000 0.433 13 H N -0.244 118.935 119.070 0.182 0.000 2.567 13 H HA 0.340 4.959 4.556 0.106 0.000 0.345 13 H C -2.269 173.161 175.328 0.170 0.000 1.169 13 H CA -2.808 53.327 56.048 0.145 0.000 1.227 13 H CB 1.030 30.861 29.762 0.114 0.000 1.607 13 H HN 0.062 nan 8.280 nan 0.000 0.534 14 P HA 0.006 nan 4.420 nan 0.000 0.264 14 P C -0.594 176.841 177.300 0.225 0.000 1.183 14 P CA 0.073 63.305 63.100 0.220 0.000 0.763 14 P CB 0.329 32.120 31.700 0.151 0.000 0.807 15 A N 3.590 126.571 122.820 0.268 0.000 2.450 15 A HA 0.203 4.586 4.320 0.105 0.000 0.255 15 A C 0.147 177.824 177.584 0.156 0.000 1.096 15 A CA 0.143 52.348 52.037 0.279 0.000 0.778 15 A CB -0.129 19.177 19.000 0.510 0.000 1.031 15 A HN 0.546 nan 8.150 nan 0.000 0.494 16 E N 2.363 122.616 120.200 0.088 0.000 2.283 16 E HA 0.131 4.544 4.350 0.105 0.000 0.258 16 E C -1.109 175.497 176.600 0.009 0.000 0.893 16 E CA -0.945 55.481 56.400 0.043 0.000 0.798 16 E CB 1.162 30.875 29.700 0.021 0.000 1.242 16 E HN 0.733 nan 8.360 nan 0.000 0.414 17 N N 1.137 119.854 118.700 0.027 0.000 2.359 17 N HA -0.022 4.781 4.740 0.105 0.000 0.261 17 N C 1.082 176.584 175.510 -0.013 0.000 1.267 17 N CA 1.536 54.595 53.050 0.015 0.000 0.864 17 N CB 0.830 39.337 38.487 0.034 0.000 1.063 17 N HN 0.939 nan 8.380 nan 0.000 0.474 18 G N 1.029 109.807 108.800 -0.036 0.000 2.179 18 G HA2 -0.315 3.708 3.960 0.105 0.000 0.260 18 G HA3 -0.315 3.708 3.960 0.105 0.000 0.260 18 G C 0.227 175.089 174.900 -0.062 0.000 0.977 18 G CA 0.407 45.483 45.100 -0.041 0.000 0.641 18 G HN 0.590 nan 8.290 nan 0.000 0.533 19 K N 0.887 121.235 120.400 -0.086 0.000 2.274 19 K HA 0.606 4.989 4.320 0.105 0.000 0.262 19 K C 0.511 177.023 176.600 -0.147 0.000 0.961 19 K CA -0.167 56.067 56.287 -0.089 0.000 0.833 19 K CB 1.287 33.750 32.500 -0.061 0.000 1.102 19 K HN 0.117 nan 8.250 nan 0.000 0.436 20 S N 2.844 118.468 115.700 -0.127 0.000 2.560 20 S HA 0.097 4.630 4.470 0.105 0.000 0.284 20 S C -0.317 174.206 174.600 -0.129 0.000 1.327 20 S CA 0.004 58.106 58.200 -0.162 0.000 1.055 20 S CB 0.140 63.272 63.200 -0.114 0.000 0.868 20 S HN 0.716 nan 8.310 nan 0.000 0.506 21 N N 1.396 119.978 118.700 -0.197 0.000 3.364 21 N HA 0.472 5.274 4.740 0.105 0.000 0.294 21 N C -2.124 173.374 175.510 -0.020 0.000 1.562 21 N CA -0.567 52.486 53.050 0.005 0.000 0.862 21 N CB 0.685 39.120 38.487 -0.086 0.000 1.691 21 N HN 0.492 nan 8.380 nan 0.000 0.572 22 F N 0.918 121.008 119.950 0.233 0.000 2.529 22 F HA 0.498 5.088 4.527 0.106 0.000 0.320 22 F C -0.103 175.636 175.800 -0.102 0.000 1.118 22 F CA -0.768 57.310 58.000 0.129 0.000 0.915 22 F CB 1.613 40.623 39.000 0.017 0.000 1.161 22 F HN 0.230 nan 8.300 nan 0.000 0.445 23 L N 5.177 126.150 121.223 -0.416 0.000 2.275 23 L HA 0.528 4.931 4.340 0.105 0.000 0.288 23 L C -0.936 175.647 176.870 -0.480 0.000 1.046 23 L CA -0.155 54.091 54.840 -0.989 0.000 0.805 23 L CB 0.320 41.284 42.059 -1.824 0.000 1.193 23 L HN 0.447 nan 8.230 nan 0.000 0.426 24 N N 3.756 122.121 118.700 -0.560 0.000 2.361 24 N HA 0.399 5.202 4.740 0.105 0.000 0.302 24 N C -1.436 173.827 175.510 -0.412 0.000 1.074 24 N CA -0.339 52.419 53.050 -0.486 0.000 0.850 24 N CB 1.879 39.831 38.487 -0.891 0.000 1.228 24 N HN 0.625 nan 8.380 nan 0.000 0.491 25 c N 3.504 122.055 118.600 -0.081 0.000 2.316 25 c HA 0.425 5.058 4.570 0.105 0.000 0.324 25 c C -0.970 173.287 174.090 0.279 0.000 1.226 25 c CA -0.748 55.623 56.329 0.069 0.000 1.450 25 c CB -1.339 41.196 42.510 0.042 0.000 2.123 25 c HN 0.668 nan 8.230 nan 0.000 0.454 26 Y N 6.731 127.169 120.300 0.230 0.000 2.353 26 Y HA 0.591 5.203 4.550 0.104 0.000 0.340 26 Y C -0.147 175.919 175.900 0.277 0.000 0.972 26 Y CA -0.612 57.676 58.100 0.314 0.000 1.157 26 Y CB 1.206 39.912 38.460 0.409 0.000 1.157 26 Y HN 0.646 nan 8.280 nan 0.000 0.495 27 V N 3.655 123.538 119.914 -0.051 0.000 2.459 27 V HA 0.945 5.128 4.120 0.105 0.000 0.295 27 V C -0.536 175.561 176.094 0.004 0.000 1.029 27 V CA -0.270 62.008 62.300 -0.037 0.000 0.874 27 V CB 0.856 32.662 31.823 -0.028 0.000 0.985 27 V HN 0.859 nan 8.190 nan 0.000 0.438 28 S N 1.699 117.442 115.700 0.072 0.000 2.625 28 S HA 0.835 5.368 4.470 0.105 0.000 0.271 28 S C 0.615 175.331 174.600 0.193 0.000 1.161 28 S CA 0.021 58.262 58.200 0.067 0.000 0.820 28 S CB 1.159 64.202 63.200 -0.261 0.000 1.137 28 S HN 2.628 nan 8.310 nan 0.000 0.470 29 G N 0.313 109.161 108.800 0.080 0.000 2.168 29 G HA2 -0.195 3.827 3.960 0.105 0.000 0.257 29 G HA3 -0.195 3.827 3.960 0.105 0.000 0.257 29 G C -0.219 174.766 174.900 0.142 0.000 0.997 29 G CA 0.729 45.879 45.100 0.083 0.000 0.708 29 G HN 1.687 nan 8.290 nan 0.000 0.520 30 F N -1.065 118.952 119.950 0.111 0.000 2.470 30 F HA 0.903 5.498 4.527 0.113 0.000 0.329 30 F C -0.098 175.909 175.800 0.346 0.000 1.072 30 F CA -1.878 56.172 58.000 0.085 0.000 0.989 30 F CB 1.431 40.298 39.000 -0.221 0.000 1.193 30 F HN 0.247 nan 8.300 nan 0.000 0.481 31 H N 1.713 121.058 119.070 0.458 0.000 3.029 31 H HA 0.463 5.077 4.556 0.096 0.000 0.358 31 H C -3.062 172.553 175.328 0.479 0.000 1.129 31 H CA -1.796 54.538 56.048 0.477 0.000 1.230 31 H CB 2.776 32.712 29.762 0.291 0.000 1.827 31 H HN 0.476 nan 8.280 nan 0.000 0.530 32 P HA 0.027 nan 4.420 nan 0.000 0.282 32 P C 0.371 177.694 177.300 0.037 0.000 1.286 32 P CA 0.042 62.761 63.100 -0.634 0.000 0.777 32 P CB 0.755 32.173 31.700 -0.471 0.000 1.184 33 S N -2.564 112.970 115.700 -0.276 0.000 2.496 33 S HA -0.014 4.519 4.470 0.105 0.000 0.224 33 S C 0.470 175.072 174.600 0.003 0.000 0.996 33 S CA 0.066 58.031 58.200 -0.391 0.000 0.927 33 S CB -0.780 61.657 63.200 -1.272 0.000 0.774 33 S HN 0.335 nan 8.310 nan 0.000 0.524 34 D N 1.777 122.150 120.400 -0.045 0.000 2.434 34 D HA 0.367 5.070 4.640 0.105 0.000 0.252 34 D C -0.451 175.858 176.300 0.015 0.000 1.185 34 D CA 0.527 54.500 54.000 -0.045 0.000 0.886 34 D CB 0.916 41.656 40.800 -0.099 0.000 1.148 34 D HN 0.388 nan 8.370 nan 0.000 0.483 35 I N 0.851 121.400 120.570 -0.035 0.000 2.841 35 I HA 0.150 4.383 4.170 0.105 0.000 0.298 35 I C -1.373 174.665 176.117 -0.132 0.000 1.304 35 I CA -0.689 60.546 61.300 -0.107 0.000 1.019 35 I CB 2.699 40.468 38.000 -0.384 0.000 1.282 35 I HN 0.145 nan 8.210 nan 0.000 0.432 36 E N 5.860 125.960 120.200 -0.166 0.000 2.155 36 E HA 0.611 5.024 4.350 0.105 0.000 0.264 36 E C -1.955 174.472 176.600 -0.288 0.000 0.886 36 E CA -0.598 55.695 56.400 -0.178 0.000 0.752 36 E CB 1.849 31.476 29.700 -0.121 0.000 1.133 36 E HN 0.393 nan 8.360 nan 0.000 0.414 37 V N 4.721 124.365 119.914 -0.450 0.000 2.531 37 V HA 0.370 4.553 4.120 0.105 0.000 0.301 37 V C -0.777 175.040 176.094 -0.463 0.000 1.034 37 V CA -0.912 60.997 62.300 -0.652 0.000 0.865 37 V CB 1.876 32.843 31.823 -1.427 0.000 0.995 37 V HN 0.696 nan 8.190 nan 0.000 0.424 38 D N 4.316 124.552 120.400 -0.273 0.000 2.498 38 D HA 0.582 5.284 4.640 0.105 0.000 0.247 38 D C -0.584 175.650 176.300 -0.110 0.000 1.070 38 D CA -0.309 53.603 54.000 -0.146 0.000 0.842 38 D CB 2.853 43.600 40.800 -0.088 0.000 1.361 38 D HN 0.296 nan 8.370 nan 0.000 0.484 39 L N 1.665 122.853 121.223 -0.058 0.000 2.307 39 L HA 0.465 4.868 4.340 0.105 0.000 0.282 39 L C -0.178 176.699 176.870 0.012 0.000 1.051 39 L CA -0.697 54.127 54.840 -0.026 0.000 0.804 39 L CB 0.924 42.961 42.059 -0.036 0.000 1.197 39 L HN 0.117 nan 8.230 nan 0.000 0.431 40 L N 3.540 124.788 121.223 0.042 0.000 2.346 40 L HA 0.540 4.943 4.340 0.105 0.000 0.276 40 L C -0.313 176.590 176.870 0.055 0.000 1.006 40 L CA -0.665 54.197 54.840 0.037 0.000 0.817 40 L CB 1.937 44.003 42.059 0.013 0.000 1.272 40 L HN 0.515 nan 8.230 nan 0.000 0.421 41 K N 3.440 123.825 120.400 -0.024 0.000 2.425 41 K HA 0.268 4.651 4.320 0.105 0.000 0.259 41 K C -0.473 176.013 176.600 -0.189 0.000 0.978 41 K CA -0.476 55.675 56.287 -0.226 0.000 0.883 41 K CB 0.575 33.017 32.500 -0.097 0.000 1.110 41 K HN 0.643 nan 8.250 nan 0.000 0.436 42 N N 3.513 122.074 118.700 -0.232 0.000 2.705 42 N HA -0.224 4.579 4.740 0.105 0.000 0.255 42 N C 0.560 176.031 175.510 -0.066 0.000 1.008 42 N CA 1.416 54.392 53.050 -0.124 0.000 0.742 42 N CB -1.182 37.240 38.487 -0.108 0.000 0.906 42 N HN 1.123 nan 8.380 nan 0.000 0.541 43 G N -1.366 107.405 108.800 -0.049 0.000 2.267 43 G HA2 -0.332 3.691 3.960 0.105 0.000 0.257 43 G HA3 -0.332 3.691 3.960 0.105 0.000 0.257 43 G C -0.121 174.766 174.900 -0.022 0.000 0.998 43 G CA 0.786 45.870 45.100 -0.026 0.000 0.620 43 G HN 0.482 nan 8.290 nan 0.000 0.529 44 E N 0.234 120.417 120.200 -0.027 0.000 2.214 44 E HA 0.476 4.889 4.350 0.105 0.000 0.274 44 E C 0.416 177.011 176.600 -0.009 0.000 0.977 44 E CA -0.994 55.395 56.400 -0.017 0.000 0.827 44 E CB 1.413 31.103 29.700 -0.016 0.000 1.130 44 E HN 0.463 nan 8.360 nan 0.000 0.394 45 R N 2.417 122.913 120.500 -0.006 0.000 2.449 45 R HA 0.151 4.554 4.340 0.105 0.000 0.296 45 R C -0.085 176.221 176.300 0.010 0.000 1.047 45 R CA -0.148 55.951 56.100 -0.002 0.000 1.018 45 R CB 0.016 30.311 30.300 -0.008 0.000 0.962 45 R HN 0.441 nan 8.270 nan 0.000 0.428 46 I N 4.133 124.716 120.570 0.021 0.000 2.496 46 I HA 0.047 4.280 4.170 0.105 0.000 0.285 46 I C 0.537 176.665 176.117 0.019 0.000 1.080 46 I CA 0.124 61.443 61.300 0.031 0.000 1.404 46 I CB 1.077 39.106 38.000 0.049 0.000 1.403 46 I HN 0.592 nan 8.210 nan 0.000 0.539 47 E N 5.761 125.971 120.200 0.017 0.000 2.318 47 E HA 0.240 4.653 4.350 0.105 0.000 0.265 47 E C -0.236 176.367 176.600 0.006 0.000 1.069 47 E CA -0.744 55.663 56.400 0.012 0.000 0.893 47 E CB 0.651 30.357 29.700 0.010 0.000 1.076 47 E HN 0.392 nan 8.360 nan 0.000 0.414 48 K N -0.743 119.660 120.400 0.004 0.000 3.129 48 K HA -0.162 4.221 4.320 0.105 0.000 0.273 48 K C -0.616 175.964 176.600 -0.033 0.000 1.123 48 K CA 0.004 56.285 56.287 -0.009 0.000 0.800 48 K CB -1.832 30.662 32.500 -0.011 0.000 1.238 48 K HN 0.243 nan 8.250 nan 0.000 0.492 49 V N 1.720 121.625 119.914 -0.014 0.000 2.585 49 V HA -0.015 4.168 4.120 0.105 0.000 0.296 49 V C 1.073 177.107 176.094 -0.101 0.000 1.035 49 V CA 0.499 62.776 62.300 -0.039 0.000 1.084 49 V CB 0.954 32.807 31.823 0.049 0.000 0.953 49 V HN 0.166 nan 8.190 nan 0.000 0.483 50 E N 3.265 123.248 120.200 -0.362 0.000 2.280 50 E HA 0.597 5.010 4.350 0.105 0.000 0.264 50 E C -0.880 175.383 176.600 -0.563 0.000 1.064 50 E CA -0.567 55.501 56.400 -0.553 0.000 0.900 50 E CB 1.441 30.639 29.700 -0.837 0.000 1.123 50 E HN 0.963 nan 8.360 nan 0.000 0.418 51 H N -2.427 116.392 119.070 -0.419 0.000 3.016 51 H HA 0.403 5.020 4.556 0.102 0.000 0.362 51 H C -0.908 174.378 175.328 -0.071 0.000 1.233 51 H CA -1.085 54.736 56.048 -0.379 0.000 1.124 51 H CB 0.775 29.882 29.762 -1.091 0.000 1.850 51 H HN 0.393 nan 8.280 nan 0.000 0.549 52 S N 0.895 116.681 115.700 0.144 0.000 2.600 52 S HA 0.132 4.665 4.470 0.105 0.000 0.265 52 S C -0.263 174.418 174.600 0.134 0.000 1.325 52 S CA -0.749 57.528 58.200 0.128 0.000 1.002 52 S CB 0.510 63.813 63.200 0.171 0.000 0.921 52 S HN 0.671 nan 8.310 nan 0.000 0.554 53 D N 0.803 121.245 120.400 0.070 0.000 2.345 53 D HA 0.179 4.882 4.640 0.105 0.000 0.247 53 D C 0.150 176.490 176.300 0.068 0.000 1.108 53 D CA -0.348 53.697 54.000 0.074 0.000 0.894 53 D CB 0.642 41.462 40.800 0.033 0.000 1.203 53 D HN 0.498 nan 8.370 nan 0.000 0.430 54 L N 2.005 123.280 121.223 0.087 0.000 2.601 54 L HA 0.008 4.411 4.340 0.105 0.000 0.277 54 L C 0.250 177.147 176.870 0.045 0.000 1.219 54 L CA 1.166 56.056 54.840 0.083 0.000 0.915 54 L CB 0.155 42.275 42.059 0.102 0.000 1.160 54 L HN 0.264 nan 8.230 nan 0.000 0.494 55 S N 3.572 119.206 115.700 -0.110 0.000 2.705 55 S HA 0.873 5.406 4.470 0.105 0.000 0.280 55 S C -1.210 173.181 174.600 -0.349 0.000 1.174 55 S CA -0.486 57.540 58.200 -0.291 0.000 0.823 55 S CB 0.932 63.850 63.200 -0.469 0.000 1.162 55 S HN 0.506 nan 8.310 nan 0.000 0.487 56 F N -0.612 119.161 119.950 -0.294 0.000 2.645 56 F HA 0.827 5.388 4.527 0.056 0.000 0.310 56 F C -0.246 175.580 175.800 0.043 0.000 1.102 56 F CA -0.910 56.959 58.000 -0.218 0.000 0.952 56 F CB 0.934 39.677 39.000 -0.429 0.000 1.326 56 F HN 0.375 nan 8.300 nan 0.000 0.456 57 S N 0.581 116.448 115.700 0.279 0.000 2.681 57 S HA 0.294 4.827 4.470 0.105 0.000 0.270 57 S C 0.910 175.494 174.600 -0.026 0.000 1.209 57 S CA -0.863 57.413 58.200 0.127 0.000 0.988 57 S CB 1.353 64.603 63.200 0.084 0.000 1.006 57 S HN 0.722 nan 8.310 nan 0.000 0.558 58 K N 0.967 121.288 120.400 -0.131 0.000 2.152 58 K HA -0.147 4.236 4.320 0.105 0.000 0.206 58 K C 0.966 177.285 176.600 -0.469 0.000 1.048 58 K CA 1.565 57.680 56.287 -0.287 0.000 0.933 58 K CB -0.219 32.161 32.500 -0.200 0.000 0.721 58 K HN 0.625 nan 8.250 nan 0.000 0.447 59 D N -1.402 118.828 120.400 -0.284 0.000 2.324 59 D HA -0.133 4.570 4.640 0.105 0.000 0.235 59 D C -0.166 176.045 176.300 -0.149 0.000 1.095 59 D CA -0.018 53.842 54.000 -0.234 0.000 0.871 59 D CB -0.472 40.286 40.800 -0.071 0.000 0.906 59 D HN 0.413 nan 8.370 nan 0.000 0.522 60 W N -0.110 121.127 121.300 -0.105 0.000 1.628 60 W HA -0.302 4.406 4.660 0.079 0.000 0.245 60 W C 0.484 176.695 176.519 -0.512 0.000 0.995 60 W CA 0.478 57.609 57.345 -0.356 0.000 0.424 60 W CB -2.397 26.811 29.460 -0.422 0.000 2.004 60 W HN 0.204 nan 8.180 nan 0.000 1.271 61 S N 0.890 116.522 115.700 -0.114 0.000 2.576 61 S HA 0.530 5.063 4.470 0.105 0.000 0.276 61 S C -0.211 174.211 174.600 -0.297 0.000 1.339 61 S CA -0.493 57.605 58.200 -0.170 0.000 1.039 61 S CB 0.709 63.892 63.200 -0.029 0.000 0.902 61 S HN 0.080 nan 8.310 nan 0.000 0.516 62 F N 1.689 121.436 119.950 -0.338 0.000 2.378 62 F HA 0.571 5.144 4.527 0.076 0.000 0.325 62 F C 0.222 175.657 175.800 -0.609 0.000 1.097 62 F CA -0.649 57.032 58.000 -0.531 0.000 1.079 62 F CB 0.889 39.419 39.000 -0.782 0.000 1.240 62 F HN 0.760 nan 8.300 nan 0.000 0.519 63 Y N -0.313 119.958 120.300 -0.048 0.000 2.562 63 Y HA 0.851 5.469 4.550 0.113 0.000 0.345 63 Y C -2.010 174.057 175.900 0.277 0.000 1.045 63 Y CA -1.804 56.345 58.100 0.082 0.000 1.028 63 Y CB 1.220 39.715 38.460 0.059 0.000 1.297 63 Y HN 0.462 nan 8.280 nan 0.000 0.463 64 L N 3.509 125.033 121.223 0.501 0.000 2.434 64 L HA 0.537 4.940 4.340 0.105 0.000 0.260 64 L C -1.691 175.491 176.870 0.519 0.000 0.983 64 L CA -1.099 54.006 54.840 0.443 0.000 0.820 64 L CB 2.594 44.913 42.059 0.432 0.000 1.361 64 L HN 0.733 nan 8.230 nan 0.000 0.410 65 L N 2.133 123.629 121.223 0.455 0.000 2.305 65 L HA 0.543 4.946 4.340 0.105 0.000 0.284 65 L C -1.400 175.697 176.870 0.378 0.000 1.013 65 L CA 0.018 55.141 54.840 0.472 0.000 0.819 65 L CB 1.000 43.282 42.059 0.372 0.000 1.227 65 L HN 0.259 nan 8.230 nan 0.000 0.417 66 Y N 5.431 125.911 120.300 0.298 0.000 2.360 66 Y HA 0.621 5.234 4.550 0.104 0.000 0.337 66 Y C -0.654 175.381 175.900 0.225 0.000 1.039 66 Y CA -0.174 58.063 58.100 0.228 0.000 1.109 66 Y CB 1.473 39.988 38.460 0.091 0.000 1.201 66 Y HN 0.581 nan 8.280 nan 0.000 0.458 67 Y N -0.672 119.706 120.300 0.129 0.000 2.552 67 Y HA 0.746 5.358 4.550 0.103 0.000 0.337 67 Y C -1.073 174.885 175.900 0.097 0.000 1.094 67 Y CA -1.307 56.828 58.100 0.059 0.000 1.028 67 Y CB 1.719 40.199 38.460 0.034 0.000 1.321 67 Y HN 0.515 nan 8.280 nan 0.000 0.456 68 T N 1.496 116.148 114.554 0.163 0.000 2.923 68 T HA 0.322 4.735 4.350 0.105 0.000 0.311 68 T C -1.470 173.238 174.700 0.013 0.000 1.183 68 T CA -0.592 61.549 62.100 0.068 0.000 1.020 68 T CB 1.578 70.415 68.868 -0.051 0.000 1.165 68 T HN 0.901 nan 8.240 nan 0.000 0.482 69 E N 2.557 122.636 120.200 -0.202 0.000 2.384 69 E HA 0.489 4.902 4.350 0.105 0.000 0.266 69 E C -0.780 175.719 176.600 -0.168 0.000 1.012 69 E CA -0.113 55.917 56.400 -0.617 0.000 0.901 69 E CB 0.261 29.603 29.700 -0.597 0.000 0.967 69 E HN 0.436 nan 8.360 nan 0.000 0.435 70 F N 0.599 120.279 119.950 -0.449 0.000 2.668 70 F HA 0.522 5.112 4.527 0.106 0.000 0.309 70 F C -1.461 174.179 175.800 -0.267 0.000 1.117 70 F CA -1.218 56.582 58.000 -0.334 0.000 0.951 70 F CB 1.284 39.989 39.000 -0.492 0.000 1.323 70 F HN 0.151 nan 8.300 nan 0.000 0.451 71 T N 4.516 118.816 114.554 -0.423 0.000 2.977 71 T HA 0.431 4.844 4.350 0.105 0.000 0.346 71 T C -2.803 171.652 174.700 -0.408 0.000 1.140 71 T CA -1.098 60.732 62.100 -0.450 0.000 1.040 71 T CB 0.911 69.666 68.868 -0.188 0.000 1.046 71 T HN 0.452 nan 8.240 nan 0.000 0.494 72 P HA 0.262 nan 4.420 nan 0.000 0.271 72 P C -0.148 177.179 177.300 0.045 0.000 1.218 72 P CA -0.129 62.869 63.100 -0.170 0.000 0.780 72 P CB 0.719 32.357 31.700 -0.103 0.000 0.901 73 T N -2.182 112.486 114.554 0.189 0.000 2.864 73 T HA 0.299 4.712 4.350 0.105 0.000 0.289 73 T C 0.948 175.737 174.700 0.148 0.000 1.082 73 T CA -0.513 61.663 62.100 0.126 0.000 1.009 73 T CB 1.698 70.625 68.868 0.099 0.000 1.234 73 T HN 0.202 nan 8.240 nan 0.000 0.526 74 E N 0.570 120.825 120.200 0.092 0.000 2.106 74 E HA -0.084 4.329 4.350 0.105 0.000 0.192 74 E C 1.986 178.631 176.600 0.075 0.000 0.984 74 E CA 1.750 58.196 56.400 0.075 0.000 0.806 74 E CB -0.152 29.574 29.700 0.045 0.000 0.750 74 E HN 0.755 nan 8.360 nan 0.000 0.458 75 K N -0.264 120.177 120.400 0.068 0.000 2.076 75 K HA 0.002 4.385 4.320 0.105 0.000 0.204 75 K C 0.102 176.733 176.600 0.052 0.000 1.051 75 K CA 0.812 57.128 56.287 0.049 0.000 0.949 75 K CB -0.137 32.382 32.500 0.031 0.000 0.726 75 K HN -0.088 nan 8.250 nan 0.000 0.443 76 D N 2.644 123.090 120.400 0.078 0.000 2.425 76 D HA 0.064 4.767 4.640 0.105 0.000 0.247 76 D C -0.720 175.595 176.300 0.024 0.000 1.147 76 D CA 0.478 54.484 54.000 0.010 0.000 0.879 76 D CB 1.042 41.864 40.800 0.037 0.000 1.179 76 D HN 0.236 nan 8.370 nan 0.000 0.456 77 E N 1.363 121.488 120.200 -0.125 0.000 2.191 77 E HA 0.333 4.746 4.350 0.105 0.000 0.278 77 E C -0.816 175.657 176.600 -0.212 0.000 0.972 77 E CA -0.590 55.795 56.400 -0.025 0.000 0.804 77 E CB 1.163 30.861 29.700 -0.003 0.000 1.110 77 E HN 0.331 nan 8.360 nan 0.000 0.394 78 Y N 0.660 121.135 120.300 0.291 0.000 2.524 78 Y HA 0.737 5.350 4.550 0.105 0.000 0.344 78 Y C 0.088 176.105 175.900 0.195 0.000 1.012 78 Y CA -0.743 57.487 58.100 0.216 0.000 1.068 78 Y CB 2.218 40.783 38.460 0.176 0.000 1.249 78 Y HN 0.577 nan 8.280 nan 0.000 0.468 79 A N 0.395 123.366 122.820 0.252 0.000 2.599 79 A HA 0.673 5.056 4.320 0.105 0.000 0.290 79 A C -1.932 175.701 177.584 0.083 0.000 1.101 79 A CA -0.741 51.391 52.037 0.159 0.000 0.674 79 A CB 1.122 20.182 19.000 0.099 0.000 1.277 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.676 119.308 118.600 0.052 0.000 2.369 80 c HA 0.832 5.465 4.570 0.105 0.000 0.322 80 c C -0.008 174.066 174.090 -0.026 0.000 1.258 80 c CA -0.457 55.867 56.329 -0.007 0.000 1.487 80 c CB 0.425 42.930 42.510 -0.007 0.000 2.165 80 c HN 0.901 nan 8.230 nan 0.000 0.483 81 R N 4.590 125.052 120.500 -0.064 0.000 2.387 81 R HA 0.784 5.187 4.340 0.105 0.000 0.314 81 R C -1.691 174.536 176.300 -0.122 0.000 0.958 81 R CA -0.321 55.737 56.100 -0.071 0.000 0.846 81 R CB 1.312 31.578 30.300 -0.058 0.000 1.147 81 R HN 0.644 nan 8.270 nan 0.000 0.447 82 V N 4.525 124.372 119.914 -0.111 0.000 2.588 82 V HA 0.392 4.575 4.120 0.105 0.000 0.304 82 V C -0.695 175.334 176.094 -0.108 0.000 1.042 82 V CA -0.970 61.239 62.300 -0.152 0.000 0.877 82 V CB 1.833 33.557 31.823 -0.165 0.000 0.996 82 V HN 0.746 nan 8.190 nan 0.000 0.425 83 N N 2.527 121.160 118.700 -0.112 0.000 2.269 83 N HA 0.538 5.341 4.740 0.105 0.000 0.304 83 N C -1.391 174.107 175.510 -0.020 0.000 1.072 83 N CA -0.388 52.626 53.050 -0.061 0.000 0.802 83 N CB 1.909 40.359 38.487 -0.062 0.000 1.348 83 N HN 0.928 nan 8.380 nan 0.000 0.484 84 H N 1.471 120.468 119.070 -0.122 0.000 3.046 84 H HA 0.152 4.769 4.556 0.102 0.000 0.361 84 H C 0.193 175.481 175.328 -0.068 0.000 1.235 84 H CA -0.495 55.482 56.048 -0.119 0.000 1.146 84 H CB 1.912 31.588 29.762 -0.143 0.000 1.859 84 H HN 0.257 nan 8.280 nan 0.000 0.548 85 V N 2.987 122.600 119.914 -0.502 0.000 2.546 85 V HA -0.241 3.942 4.120 0.105 0.000 0.254 85 V C 2.141 178.163 176.094 -0.119 0.000 1.076 85 V CA 3.094 65.219 62.300 -0.291 0.000 1.087 85 V CB -0.635 30.998 31.823 -0.316 0.000 0.674 85 V HN 0.917 nan 8.190 nan 0.000 0.470 86 T N -2.112 112.442 114.554 -0.001 0.000 3.072 86 T HA 0.105 4.518 4.350 0.105 0.000 0.266 86 T C 0.613 175.364 174.700 0.085 0.000 1.127 86 T CA 0.327 62.499 62.100 0.120 0.000 1.107 86 T CB -0.412 68.614 68.868 0.263 0.000 0.910 86 T HN 0.383 nan 8.240 nan 0.000 0.513 87 L N 2.528 123.792 121.223 0.068 0.000 2.275 87 L HA 0.383 4.786 4.340 0.105 0.000 0.288 87 L C 1.590 178.467 176.870 0.011 0.000 1.046 87 L CA -0.685 54.178 54.840 0.039 0.000 0.805 87 L CB 1.625 43.705 42.059 0.034 0.000 1.193 87 L HN 0.174 nan 8.230 nan 0.000 0.426 88 S N 1.659 117.364 115.700 0.009 0.000 2.423 88 S HA -0.080 4.453 4.470 0.105 0.000 0.231 88 S C 0.450 175.047 174.600 -0.005 0.000 1.014 88 S CA 0.286 58.486 58.200 0.001 0.000 0.965 88 S CB -0.200 63.002 63.200 0.004 0.000 0.785 88 S HN 0.756 nan 8.310 nan 0.000 0.495 89 Q N -0.342 119.456 119.800 -0.004 0.000 2.511 89 Q HA 0.614 5.017 4.340 0.105 0.000 0.289 89 Q C -3.528 172.465 176.000 -0.012 0.000 1.021 89 Q CA -2.671 53.127 55.803 -0.009 0.000 0.785 89 Q CB 0.618 29.352 28.738 -0.007 0.000 1.472 89 Q HN -0.084 nan 8.270 nan 0.000 0.411 90 P HA 0.003 nan 4.420 nan 0.000 0.264 90 P C -1.189 176.099 177.300 -0.021 0.000 1.193 90 P CA 0.098 63.182 63.100 -0.027 0.000 0.763 90 P CB 0.448 32.129 31.700 -0.033 0.000 0.810 91 K N 3.822 124.207 120.400 -0.025 0.000 2.227 91 K HA 0.381 4.764 4.320 0.105 0.000 0.280 91 K C -0.596 175.994 176.600 -0.017 0.000 1.041 91 K CA -0.482 55.795 56.287 -0.016 0.000 0.905 91 K CB 0.236 32.727 32.500 -0.014 0.000 1.068 91 K HN 0.416 nan 8.250 nan 0.000 0.470 92 I N 4.708 125.276 120.570 -0.003 0.000 2.362 92 I HA 0.200 4.433 4.170 0.105 0.000 0.289 92 I C -0.774 175.358 176.117 0.025 0.000 0.994 92 I CA -0.997 60.306 61.300 0.006 0.000 1.158 92 I CB 1.877 39.882 38.000 0.007 0.000 1.315 92 I HN 0.232 nan 8.210 nan 0.000 0.451 93 V N 6.963 126.901 119.914 0.039 0.000 2.384 93 V HA 0.311 4.494 4.120 0.105 0.000 0.287 93 V C 0.095 176.250 176.094 0.102 0.000 1.020 93 V CA -0.986 61.354 62.300 0.068 0.000 0.850 93 V CB 1.396 33.266 31.823 0.078 0.000 0.987 93 V HN 0.627 nan 8.190 nan 0.000 0.436 94 K N 3.300 123.764 120.400 0.107 0.000 2.270 94 K HA 0.177 4.560 4.320 0.105 0.000 0.276 94 K C -0.491 176.244 176.600 0.224 0.000 1.023 94 K CA -0.426 55.949 56.287 0.147 0.000 0.955 94 K CB 1.119 33.677 32.500 0.096 0.000 0.975 94 K HN 0.675 nan 8.250 nan 0.000 0.471 95 W N 3.943 125.304 121.300 0.103 0.000 2.304 95 W HA 0.058 4.781 4.660 0.105 0.000 0.313 95 W C -0.604 175.993 176.519 0.131 0.000 1.323 95 W CA 0.005 57.422 57.345 0.120 0.000 1.223 95 W CB 0.453 29.993 29.460 0.135 0.000 1.237 95 W HN 0.443 nan 8.180 nan 0.000 0.535 96 D N 5.880 126.028 120.400 -0.419 0.000 2.549 96 D HA 0.149 4.851 4.640 0.105 0.000 0.251 96 D C 1.232 177.148 176.300 -0.639 0.000 1.153 96 D CA -0.548 53.151 54.000 -0.502 0.000 0.861 96 D CB 1.291 41.990 40.800 -0.168 0.000 1.207 96 D HN 0.684 nan 8.370 nan 0.000 0.543 97 R N 2.132 122.128 120.500 -0.839 0.000 2.293 97 R HA -0.038 4.365 4.340 0.105 0.000 0.219 97 R C -0.162 176.071 176.300 -0.111 0.000 1.091 97 R CA 0.753 56.602 56.100 -0.418 0.000 1.004 97 R CB 0.116 30.210 30.300 -0.343 0.000 0.865 97 R HN 0.138 nan 8.270 nan 0.000 0.469 98 D N 0.186 120.510 120.400 -0.128 0.000 2.340 98 D HA 0.157 4.860 4.640 0.105 0.000 0.220 98 D C 0.595 176.889 176.300 -0.010 0.000 1.039 98 D CA 0.695 54.666 54.000 -0.047 0.000 0.866 98 D CB 0.291 41.059 40.800 -0.053 0.000 0.913 98 D HN 0.296 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.605 119.600 0.008 0.000 2.572 99 M HA 0.000 4.543 4.480 0.105 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411