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 1qvo_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 0.000 176.300 176.300 -0.000 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 3.957 124.509 120.570 -0.030 0.000 2.752 1 I HA 0.080 4.250 4.170 0.000 0.000 0.287 1 I C -0.140 175.999 176.117 0.036 0.000 1.188 1 I CA 0.627 61.903 61.300 -0.040 0.000 1.427 1 I CB 0.574 38.481 38.000 -0.155 0.000 1.365 1 I HN 0.588 nan 8.210 nan 0.000 0.585 2 Q N 6.502 126.347 119.800 0.075 0.000 2.271 2 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 2 Q C -1.347 174.761 176.000 0.181 0.000 1.021 2 Q CA -0.880 55.023 55.803 0.167 0.000 0.802 2 Q CB 2.722 31.538 28.738 0.130 0.000 1.282 2 Q HN 0.558 nan 8.270 nan 0.000 0.431 3 R N 1.010 121.678 120.500 0.281 0.000 2.575 3 R HA 0.478 4.818 4.340 0.000 0.000 0.293 3 R C -0.870 175.585 176.300 0.257 0.000 0.983 3 R CA -0.768 55.469 56.100 0.228 0.000 0.887 3 R CB 2.051 32.469 30.300 0.198 0.000 1.184 3 R HN 0.404 nan 8.270 nan 0.000 0.445 4 T N 5.116 119.773 114.554 0.172 0.000 2.851 4 T HA 0.163 4.513 4.350 0.000 0.000 0.298 4 T C -2.024 172.724 174.700 0.079 0.000 0.977 4 T CA -0.994 61.178 62.100 0.120 0.000 1.126 4 T CB 0.653 69.578 68.868 0.095 0.000 0.916 4 T HN 0.330 nan 8.240 nan 0.000 0.529 5 P HA 0.199 nan 4.420 nan 0.000 0.276 5 P C -0.667 176.647 177.300 0.024 0.000 1.230 5 P CA -0.630 62.483 63.100 0.021 0.000 0.776 5 P CB 0.722 32.270 31.700 -0.253 0.000 0.888 6 K N 3.737 124.174 120.400 0.061 0.000 2.201 6 K HA 0.456 4.776 4.320 0.000 0.000 0.278 6 K C 0.278 176.904 176.600 0.044 0.000 1.027 6 K CA -0.555 55.763 56.287 0.052 0.000 0.909 6 K CB 0.804 33.342 32.500 0.063 0.000 1.062 6 K HN 0.504 nan 8.250 nan 0.000 0.465 7 I N 2.590 123.193 120.570 0.054 0.000 2.404 7 I HA 0.242 4.412 4.170 0.000 0.000 0.293 7 I C -0.046 176.154 176.117 0.140 0.000 0.992 7 I CA -0.618 60.727 61.300 0.075 0.000 1.149 7 I CB 1.460 39.484 38.000 0.040 0.000 1.315 7 I HN 0.242 nan 8.210 nan 0.000 0.446 8 Q N 5.161 125.096 119.800 0.226 0.000 2.274 8 Q HA 0.516 4.857 4.340 0.000 0.000 0.268 8 Q C -1.429 174.832 176.000 0.436 0.000 1.015 8 Q CA -0.590 55.408 55.803 0.325 0.000 0.775 8 Q CB 3.605 32.554 28.738 0.351 0.000 1.256 8 Q HN 0.487 nan 8.270 nan 0.000 0.442 9 V N 4.821 124.970 119.914 0.392 0.000 2.448 9 V HA 0.785 4.905 4.120 0.000 0.000 0.295 9 V C -1.782 174.591 176.094 0.466 0.000 1.025 9 V CA -0.190 62.277 62.300 0.278 0.000 0.859 9 V CB 0.861 32.793 31.823 0.181 0.000 0.988 9 V HN 0.755 nan 8.190 nan 0.000 0.431 10 Y N 2.423 122.806 120.300 0.137 0.000 2.750 10 Y HA 0.786 5.336 4.550 0.000 0.000 0.335 10 Y C -0.519 175.380 175.900 -0.001 0.000 1.252 10 Y CA -0.785 57.459 58.100 0.240 0.000 1.064 10 Y CB 0.707 39.303 38.460 0.226 0.000 1.321 10 Y HN 0.646 nan 8.280 nan 0.000 0.451 11 S N 0.594 116.439 115.700 0.242 0.000 2.651 11 S HA 0.465 4.935 4.470 0.000 0.000 0.291 11 S C 0.778 175.498 174.600 0.199 0.000 1.141 11 S CA -0.514 57.739 58.200 0.087 0.000 1.027 11 S CB 2.252 65.626 63.200 0.291 0.000 1.043 11 S HN 1.017 nan 8.310 nan 0.000 0.530 12 R N 0.605 121.156 120.500 0.084 0.000 2.080 12 R HA -0.082 4.258 4.340 0.000 0.000 0.236 12 R C 0.170 176.364 176.300 -0.177 0.000 1.137 12 R CA 1.406 57.454 56.100 -0.087 0.000 0.943 12 R CB -0.207 29.956 30.300 -0.227 0.000 0.846 12 R HN 0.777 nan 8.270 nan 0.000 0.431 13 H N -0.954 118.231 119.070 0.191 0.000 2.710 13 H HA 0.349 4.905 4.556 0.000 0.000 0.361 13 H C -2.315 173.129 175.328 0.193 0.000 1.175 13 H CA -2.775 53.367 56.048 0.156 0.000 1.206 13 H CB 1.216 31.050 29.762 0.121 0.000 1.750 13 H HN 0.023 nan 8.280 nan 0.000 0.553 14 P HA 0.028 nan 4.420 nan 0.000 0.263 14 P C -0.577 176.866 177.300 0.238 0.000 1.195 14 P CA 0.046 63.287 63.100 0.236 0.000 0.762 14 P CB 0.204 31.998 31.700 0.157 0.000 0.799 15 A N 3.736 126.738 122.820 0.304 0.000 2.546 15 A HA 0.093 4.413 4.320 0.000 0.000 0.243 15 A C 0.304 177.983 177.584 0.159 0.000 1.063 15 A CA 0.535 52.754 52.037 0.303 0.000 0.757 15 A CB -0.337 18.969 19.000 0.511 0.000 0.991 15 A HN 0.568 nan 8.150 nan 0.000 0.503 16 E N 2.064 122.322 120.200 0.097 0.000 2.274 16 E HA 0.162 4.513 4.350 0.000 0.000 0.269 16 E C -1.057 175.553 176.600 0.018 0.000 0.891 16 E CA -0.850 55.579 56.400 0.049 0.000 0.784 16 E CB 0.884 30.602 29.700 0.029 0.000 1.225 16 E HN 0.793 nan 8.360 nan 0.000 0.412 17 N N 1.543 120.260 118.700 0.028 0.000 2.412 17 N HA 0.054 4.794 4.740 0.000 0.000 0.258 17 N C 0.960 176.463 175.510 -0.011 0.000 1.236 17 N CA 1.530 54.589 53.050 0.016 0.000 0.882 17 N CB 1.072 39.578 38.487 0.031 0.000 1.066 17 N HN 0.910 nan 8.380 nan 0.000 0.465 18 G N 0.967 109.747 108.800 -0.033 0.000 2.199 18 G HA2 -0.307 3.654 3.960 0.000 0.000 0.254 18 G HA3 -0.307 3.654 3.960 0.000 0.000 0.254 18 G C 0.199 175.064 174.900 -0.058 0.000 0.982 18 G CA 0.513 45.590 45.100 -0.039 0.000 0.632 18 G HN 0.659 nan 8.290 nan 0.000 0.529 19 K N 1.333 121.688 120.400 -0.076 0.000 2.235 19 K HA 0.587 4.907 4.320 0.000 0.000 0.266 19 K C 0.477 177.000 176.600 -0.129 0.000 0.980 19 K CA -0.296 55.945 56.287 -0.077 0.000 0.849 19 K CB 0.766 33.239 32.500 -0.044 0.000 1.098 19 K HN 0.070 nan 8.250 nan 0.000 0.445 20 S N 2.872 118.509 115.700 -0.105 0.000 2.573 20 S HA -0.036 4.435 4.470 0.000 0.000 0.297 20 S C -0.168 174.385 174.600 -0.079 0.000 1.280 20 S CA 0.234 58.360 58.200 -0.124 0.000 1.061 20 S CB 0.002 63.168 63.200 -0.058 0.000 0.812 20 S HN 0.852 nan 8.310 nan 0.000 0.500 21 N N 0.065 118.678 118.700 -0.145 0.000 3.364 21 N HA 0.590 5.330 4.740 0.000 0.000 0.294 21 N C -2.049 173.522 175.510 0.101 0.000 1.562 21 N CA -0.701 52.398 53.050 0.081 0.000 0.862 21 N CB 0.714 39.176 38.487 -0.041 0.000 1.691 21 N HN 0.395 nan 8.380 nan 0.000 0.572 22 F N 1.204 121.298 119.950 0.240 0.000 2.561 22 F HA 0.481 5.008 4.527 0.000 0.000 0.313 22 F C -0.842 174.939 175.800 -0.032 0.000 1.126 22 F CA -0.570 57.529 58.000 0.165 0.000 0.918 22 F CB 1.637 40.664 39.000 0.045 0.000 1.199 22 F HN 0.240 nan 8.300 nan 0.000 0.444 23 L N 5.130 126.169 121.223 -0.307 0.000 2.275 23 L HA 0.545 4.885 4.340 0.000 0.000 0.288 23 L C -0.800 175.806 176.870 -0.440 0.000 1.046 23 L CA -0.041 54.310 54.840 -0.816 0.000 0.805 23 L CB 0.350 41.436 42.059 -1.622 0.000 1.193 23 L HN 0.484 nan 8.230 nan 0.000 0.426 24 N N 3.512 121.883 118.700 -0.547 0.000 2.362 24 N HA 0.496 5.236 4.740 0.000 0.000 0.299 24 N C -1.585 173.661 175.510 -0.440 0.000 1.170 24 N CA -0.388 52.368 53.050 -0.491 0.000 0.825 24 N CB 2.000 39.975 38.487 -0.854 0.000 1.299 24 N HN 0.623 nan 8.380 nan 0.000 0.502 25 c N 2.543 121.080 118.600 -0.106 0.000 2.660 25 c HA 0.369 4.939 4.570 0.000 0.000 0.336 25 c C -1.299 172.969 174.090 0.296 0.000 1.058 25 c CA -0.719 55.655 56.329 0.076 0.000 1.368 25 c CB -1.203 41.342 42.510 0.058 0.000 1.884 25 c HN 0.684 nan 8.230 nan 0.000 0.454 26 Y N 5.243 125.689 120.300 0.243 0.000 2.326 26 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 26 Y C -0.516 175.539 175.900 0.258 0.000 1.023 26 Y CA -0.414 57.863 58.100 0.296 0.000 1.143 26 Y CB 1.335 40.009 38.460 0.356 0.000 1.183 26 Y HN 0.500 nan 8.280 nan 0.000 0.485 27 V N 6.506 126.374 119.914 -0.078 0.000 2.444 27 V HA 0.599 4.719 4.120 0.000 0.000 0.294 27 V C -0.652 175.411 176.094 -0.051 0.000 1.022 27 V CA -0.434 61.828 62.300 -0.064 0.000 0.850 27 V CB 1.216 33.011 31.823 -0.048 0.000 0.992 27 V HN 0.868 nan 8.190 nan 0.000 0.426 28 S N 2.236 117.922 115.700 -0.023 0.000 2.697 28 S HA 0.829 5.300 4.470 0.000 0.000 0.289 28 S C 0.621 175.331 174.600 0.184 0.000 1.149 28 S CA -0.119 58.117 58.200 0.060 0.000 0.850 28 S CB 1.804 64.893 63.200 -0.185 0.000 1.151 28 S HN 2.213 nan 8.310 nan 0.000 0.491 29 G N 0.416 109.282 108.800 0.110 0.000 2.225 29 G HA2 -0.198 3.762 3.960 0.000 0.000 0.267 29 G HA3 -0.198 3.762 3.960 0.000 0.000 0.267 29 G C -0.256 174.736 174.900 0.154 0.000 1.024 29 G CA 0.734 45.893 45.100 0.098 0.000 0.784 29 G HN 1.542 nan 8.290 nan 0.000 0.507 30 F N -1.296 118.713 119.950 0.098 0.000 2.497 30 F HA 0.925 5.452 4.527 0.001 0.000 0.331 30 F C 0.044 176.040 175.800 0.328 0.000 1.060 30 F CA -1.922 56.117 58.000 0.066 0.000 0.989 30 F CB 1.602 40.439 39.000 -0.272 0.000 1.245 30 F HN 0.214 nan 8.300 nan 0.000 0.486 31 H N 0.436 119.806 119.070 0.501 0.000 3.151 31 H HA 0.311 4.867 4.556 0.000 0.000 0.333 31 H C -3.096 172.524 175.328 0.488 0.000 1.093 31 H CA -1.519 54.826 56.048 0.495 0.000 1.342 31 H CB 2.740 32.651 29.762 0.248 0.000 1.983 31 H HN 0.391 nan 8.280 nan 0.000 0.503 32 P HA 0.016 nan 4.420 nan 0.000 0.280 32 P C 0.732 178.191 177.300 0.265 0.000 1.278 32 P CA 0.301 63.557 63.100 0.260 0.000 0.787 32 P CB 0.693 32.482 31.700 0.149 0.000 1.163 33 S N -2.491 113.118 115.700 -0.152 0.000 2.470 33 S HA -0.021 4.449 4.470 0.000 0.000 0.225 33 S C 0.379 175.000 174.600 0.036 0.000 1.006 33 S CA 0.322 58.323 58.200 -0.332 0.000 0.934 33 S CB -0.826 61.695 63.200 -1.132 0.000 0.778 33 S HN 0.325 nan 8.310 nan 0.000 0.517 34 D N 1.918 122.323 120.400 0.009 0.000 2.434 34 D HA 0.302 4.943 4.640 0.000 0.000 0.252 34 D C -0.447 175.886 176.300 0.056 0.000 1.185 34 D CA 0.606 54.602 54.000 -0.005 0.000 0.886 34 D CB 0.737 41.509 40.800 -0.046 0.000 1.148 34 D HN 0.392 nan 8.370 nan 0.000 0.483 35 I N 1.020 121.579 120.570 -0.019 0.000 2.775 35 I HA 0.121 4.292 4.170 0.000 0.000 0.295 35 I C -1.162 174.863 176.117 -0.154 0.000 1.287 35 I CA -0.729 60.506 61.300 -0.108 0.000 1.029 35 I CB 2.561 40.287 38.000 -0.458 0.000 1.282 35 I HN 0.149 nan 8.210 nan 0.000 0.426 36 E N 6.702 126.802 120.200 -0.168 0.000 2.113 36 E HA 0.584 4.934 4.350 0.000 0.000 0.273 36 E C -1.907 174.520 176.600 -0.288 0.000 0.924 36 E CA -0.568 55.722 56.400 -0.184 0.000 0.764 36 E CB 1.652 31.280 29.700 -0.120 0.000 1.104 36 E HN 0.407 nan 8.360 nan 0.000 0.406 37 V N 4.962 124.606 119.914 -0.449 0.000 2.531 37 V HA 0.409 4.529 4.120 0.000 0.000 0.301 37 V C -0.612 175.175 176.094 -0.513 0.000 1.034 37 V CA -0.874 61.046 62.300 -0.634 0.000 0.865 37 V CB 1.955 33.015 31.823 -1.272 0.000 0.995 37 V HN 0.731 nan 8.190 nan 0.000 0.424 38 D N 3.726 123.946 120.400 -0.300 0.000 2.671 38 D HA 0.482 5.122 4.640 0.000 0.000 0.232 38 D C -1.266 174.966 176.300 -0.114 0.000 1.114 38 D CA -0.466 53.435 54.000 -0.165 0.000 0.858 38 D CB 2.919 43.657 40.800 -0.102 0.000 1.544 38 D HN 0.170 nan 8.370 nan 0.000 0.471 39 L N 1.957 123.142 121.223 -0.064 0.000 2.295 39 L HA 0.477 4.817 4.340 0.000 0.000 0.285 39 L C 0.016 176.882 176.870 -0.006 0.000 1.035 39 L CA -0.451 54.364 54.840 -0.042 0.000 0.806 39 L CB 1.026 43.048 42.059 -0.062 0.000 1.214 39 L HN 0.239 nan 8.230 nan 0.000 0.426 40 L N 3.614 124.850 121.223 0.022 0.000 2.307 40 L HA 0.528 4.868 4.340 0.000 0.000 0.284 40 L C 0.128 177.019 176.870 0.034 0.000 1.023 40 L CA -0.582 54.271 54.840 0.021 0.000 0.810 40 L CB 1.800 43.862 42.059 0.004 0.000 1.231 40 L HN 0.532 nan 8.230 nan 0.000 0.423 41 K N 3.794 124.171 120.400 -0.037 0.000 2.425 41 K HA 0.253 4.573 4.320 0.000 0.000 0.259 41 K C -0.326 176.153 176.600 -0.202 0.000 0.978 41 K CA -0.503 55.643 56.287 -0.234 0.000 0.883 41 K CB 0.644 33.093 32.500 -0.085 0.000 1.110 41 K HN 0.636 nan 8.250 nan 0.000 0.436 42 N N 3.366 121.912 118.700 -0.256 0.000 2.716 42 N HA -0.234 4.506 4.740 0.000 0.000 0.250 42 N C 0.582 176.046 175.510 -0.076 0.000 1.033 42 N CA 1.488 54.455 53.050 -0.139 0.000 0.727 42 N CB -1.163 37.253 38.487 -0.118 0.000 0.950 42 N HN 1.120 nan 8.380 nan 0.000 0.541 43 G N -0.998 107.765 108.800 -0.061 0.000 2.253 43 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 43 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 43 G C -0.168 174.714 174.900 -0.029 0.000 0.998 43 G CA 0.616 45.695 45.100 -0.034 0.000 0.621 43 G HN 0.542 nan 8.290 nan 0.000 0.524 44 E N 0.899 121.078 120.200 -0.034 0.000 2.156 44 E HA 0.404 4.754 4.350 0.000 0.000 0.279 44 E C 0.585 177.175 176.600 -0.017 0.000 0.965 44 E CA -0.916 55.470 56.400 -0.023 0.000 0.789 44 E CB 1.123 30.811 29.700 -0.021 0.000 1.098 44 E HN 0.247 nan 8.360 nan 0.000 0.397 45 R N 3.602 124.093 120.500 -0.015 0.000 2.585 45 R HA 0.034 4.374 4.340 0.000 0.000 0.275 45 R C -0.522 175.776 176.300 -0.004 0.000 1.018 45 R CA 0.308 56.400 56.100 -0.013 0.000 1.072 45 R CB 0.203 30.491 30.300 -0.019 0.000 0.953 45 R HN 0.559 nan 8.270 nan 0.000 0.419 46 I N 4.913 125.484 120.570 0.001 0.000 2.325 46 I HA 0.047 4.217 4.170 0.000 0.000 0.291 46 I C 1.320 177.437 176.117 -0.000 0.000 1.019 46 I CA -0.049 61.256 61.300 0.007 0.000 1.302 46 I CB 1.489 39.496 38.000 0.012 0.000 1.401 46 I HN 0.632 nan 8.210 nan 0.000 0.485 47 E N 4.173 124.372 120.200 -0.000 0.000 2.216 47 E HA -0.045 4.305 4.350 0.000 0.000 0.192 47 E C 0.730 177.326 176.600 -0.007 0.000 0.988 47 E CA 0.571 56.971 56.400 -0.001 0.000 0.834 47 E CB 0.226 29.926 29.700 -0.001 0.000 0.772 47 E HN 0.312 nan 8.360 nan 0.000 0.479 48 K N 2.235 122.626 120.400 -0.015 0.000 2.518 48 K HA 0.126 4.446 4.320 0.000 0.000 0.244 48 K C -0.833 175.733 176.600 -0.057 0.000 1.232 48 K CA -0.118 56.150 56.287 -0.031 0.000 1.189 48 K CB 0.203 32.688 32.500 -0.026 0.000 1.737 48 K HN 0.003 nan 8.250 nan 0.000 0.333 49 V N -0.289 119.589 119.914 -0.059 0.000 2.656 49 V HA 0.522 4.642 4.120 0.000 0.000 0.307 49 V C -0.496 175.497 176.094 -0.167 0.000 1.051 49 V CA -0.708 61.528 62.300 -0.106 0.000 0.893 49 V CB 2.142 33.951 31.823 -0.024 0.000 0.999 49 V HN 0.398 nan 8.190 nan 0.000 0.426 50 E N 3.174 123.115 120.200 -0.432 0.000 2.405 50 E HA 0.761 5.111 4.350 0.000 0.000 0.249 50 E C -1.299 174.902 176.600 -0.666 0.000 1.028 50 E CA -0.622 55.431 56.400 -0.579 0.000 0.897 50 E CB 1.678 30.975 29.700 -0.671 0.000 1.262 50 E HN 1.105 nan 8.360 nan 0.000 0.442 51 H N -2.718 116.075 119.070 -0.462 0.000 3.014 51 H HA 0.386 4.942 4.556 0.000 0.000 0.337 51 H C -1.005 174.311 175.328 -0.020 0.000 1.320 51 H CA -1.004 54.828 56.048 -0.358 0.000 1.128 51 H CB 0.405 29.502 29.762 -1.109 0.000 1.862 51 H HN 0.428 nan 8.280 nan 0.000 0.536 52 S N 0.052 115.907 115.700 0.258 0.000 2.634 52 S HA 0.202 4.672 4.470 0.000 0.000 0.261 52 S C -0.380 174.363 174.600 0.237 0.000 1.271 52 S CA -0.695 57.629 58.200 0.207 0.000 0.985 52 S CB 0.460 63.778 63.200 0.197 0.000 0.968 52 S HN 0.667 nan 8.310 nan 0.000 0.568 53 D N 1.033 121.515 120.400 0.138 0.000 2.249 53 D HA 0.213 4.853 4.640 0.000 0.000 0.246 53 D C 0.003 176.340 176.300 0.062 0.000 1.114 53 D CA -0.436 53.630 54.000 0.110 0.000 0.854 53 D CB 1.131 41.966 40.800 0.060 0.000 1.132 53 D HN 0.458 nan 8.370 nan 0.000 0.461 54 L N 2.579 123.832 121.223 0.050 0.000 2.747 54 L HA -0.137 4.203 4.340 0.000 0.000 0.286 54 L C -0.302 176.549 176.870 -0.032 0.000 1.216 54 L CA 1.141 55.984 54.840 0.006 0.000 0.930 54 L CB -0.152 41.894 42.059 -0.021 0.000 1.216 54 L HN 0.245 nan 8.230 nan 0.000 0.486 55 S N 3.714 119.290 115.700 -0.206 0.000 2.720 55 S HA 0.880 5.350 4.470 0.000 0.000 0.287 55 S C -1.086 173.192 174.600 -0.536 0.000 1.168 55 S CA -0.195 57.731 58.200 -0.458 0.000 0.832 55 S CB 1.651 64.465 63.200 -0.643 0.000 1.166 55 S HN 0.579 nan 8.310 nan 0.000 0.493 56 F N -1.199 118.502 119.950 -0.416 0.000 2.686 56 F HA 0.843 5.370 4.527 0.000 0.000 0.311 56 F C -0.338 175.479 175.800 0.029 0.000 1.128 56 F CA -0.959 56.867 58.000 -0.290 0.000 0.946 56 F CB 0.538 39.300 39.000 -0.397 0.000 1.336 56 F HN 0.406 nan 8.300 nan 0.000 0.457 57 S N 0.814 116.720 115.700 0.342 0.000 2.694 57 S HA 0.264 4.734 4.470 0.000 0.000 0.278 57 S C 1.045 175.657 174.600 0.019 0.000 1.152 57 S CA -0.744 57.572 58.200 0.193 0.000 1.010 57 S CB 1.177 64.455 63.200 0.131 0.000 1.104 57 S HN 0.782 nan 8.310 nan 0.000 0.547 58 K N 1.537 121.871 120.400 -0.111 0.000 2.152 58 K HA -0.173 4.147 4.320 0.000 0.000 0.206 58 K C 0.774 177.083 176.600 -0.486 0.000 1.048 58 K CA 1.848 57.956 56.287 -0.299 0.000 0.933 58 K CB -0.605 31.782 32.500 -0.189 0.000 0.721 58 K HN 0.752 nan 8.250 nan 0.000 0.447 59 D N -1.832 118.406 120.400 -0.269 0.000 2.319 59 D HA -0.119 4.521 4.640 0.000 0.000 0.230 59 D C 0.000 176.246 176.300 -0.090 0.000 1.094 59 D CA -0.057 53.825 54.000 -0.197 0.000 0.856 59 D CB -0.601 40.168 40.800 -0.053 0.000 0.915 59 D HN 0.404 nan 8.370 nan 0.000 0.517 60 W N 0.435 121.669 121.300 -0.109 0.000 2.062 60 W HA -0.286 4.374 4.660 0.000 0.000 0.257 60 W C 0.477 176.766 176.519 -0.383 0.000 1.024 60 W CA 0.471 57.622 57.345 -0.323 0.000 0.471 60 W CB -2.439 26.805 29.460 -0.360 0.000 2.039 60 W HN 0.196 nan 8.180 nan 0.000 1.321 61 S N 0.779 116.460 115.700 -0.031 0.000 2.564 61 S HA 0.541 5.011 4.470 0.000 0.000 0.278 61 S C -0.115 174.327 174.600 -0.263 0.000 1.333 61 S CA -0.574 57.567 58.200 -0.099 0.000 1.048 61 S CB 0.718 63.928 63.200 0.015 0.000 0.900 61 S HN 0.075 nan 8.310 nan 0.000 0.505 62 F N 1.650 121.388 119.950 -0.353 0.000 2.370 62 F HA 0.579 5.106 4.527 0.000 0.000 0.319 62 F C 0.229 175.661 175.800 -0.613 0.000 1.129 62 F CA -0.604 57.029 58.000 -0.612 0.000 1.109 62 F CB 0.697 39.082 39.000 -1.025 0.000 1.262 62 F HN 0.764 nan 8.300 nan 0.000 0.534 63 Y N -0.686 119.577 120.300 -0.062 0.000 2.519 63 Y HA 0.806 5.356 4.550 0.000 0.000 0.336 63 Y C -2.070 173.961 175.900 0.218 0.000 1.089 63 Y CA -1.901 56.225 58.100 0.044 0.000 1.025 63 Y CB 0.932 39.383 38.460 -0.014 0.000 1.318 63 Y HN 0.482 nan 8.280 nan 0.000 0.452 64 L N 4.144 125.636 121.223 0.448 0.000 2.434 64 L HA 0.529 4.869 4.340 0.000 0.000 0.260 64 L C -1.443 175.730 176.870 0.506 0.000 0.983 64 L CA -1.032 54.061 54.840 0.421 0.000 0.820 64 L CB 2.755 45.043 42.059 0.380 0.000 1.361 64 L HN 0.816 nan 8.230 nan 0.000 0.410 65 L N 2.156 123.657 121.223 0.462 0.000 2.325 65 L HA 0.546 4.886 4.340 0.000 0.000 0.281 65 L C -1.598 175.477 176.870 0.341 0.000 1.004 65 L CA -0.364 54.769 54.840 0.489 0.000 0.823 65 L CB 1.414 43.683 42.059 0.351 0.000 1.236 65 L HN 0.527 nan 8.230 nan 0.000 0.415 66 Y N 4.950 125.441 120.300 0.319 0.000 2.377 66 Y HA 0.556 5.106 4.550 0.001 0.000 0.339 66 Y C -0.389 175.660 175.900 0.248 0.000 1.011 66 Y CA -0.329 57.916 58.100 0.243 0.000 1.093 66 Y CB 1.654 40.169 38.460 0.091 0.000 1.201 66 Y HN 0.502 nan 8.280 nan 0.000 0.455 67 Y N -0.813 119.543 120.300 0.094 0.000 2.609 67 Y HA 0.759 5.309 4.550 0.000 0.000 0.336 67 Y C -1.100 174.828 175.900 0.045 0.000 1.129 67 Y CA -1.434 56.683 58.100 0.028 0.000 1.040 67 Y CB 1.656 40.138 38.460 0.036 0.000 1.310 67 Y HN 0.501 nan 8.280 nan 0.000 0.460 68 T N 0.932 115.527 114.554 0.068 0.000 2.923 68 T HA 0.300 4.650 4.350 0.000 0.000 0.311 68 T C -1.684 172.968 174.700 -0.080 0.000 1.183 68 T CA -0.638 61.439 62.100 -0.039 0.000 1.020 68 T CB 1.643 70.433 68.868 -0.130 0.000 1.165 68 T HN 0.929 nan 8.240 nan 0.000 0.482 69 E N 2.811 122.857 120.200 -0.256 0.000 2.354 69 E HA 0.569 4.919 4.350 0.000 0.000 0.269 69 E C -0.878 175.598 176.600 -0.205 0.000 1.036 69 E CA -0.525 55.447 56.400 -0.715 0.000 0.876 69 E CB 0.457 29.644 29.700 -0.854 0.000 1.009 69 E HN 0.457 nan 8.360 nan 0.000 0.416 70 F N 0.103 119.771 119.950 -0.470 0.000 2.773 70 F HA 0.472 4.999 4.527 0.000 0.000 0.314 70 F C -1.670 173.997 175.800 -0.222 0.000 1.160 70 F CA -1.211 56.609 58.000 -0.300 0.000 0.920 70 F CB 1.266 40.045 39.000 -0.367 0.000 1.323 70 F HN 0.149 nan 8.300 nan 0.000 0.457 71 T N 4.054 118.325 114.554 -0.472 0.000 2.934 71 T HA 0.455 4.805 4.350 0.000 0.000 0.328 71 T C -2.784 171.652 174.700 -0.440 0.000 1.068 71 T CA -1.032 60.771 62.100 -0.495 0.000 1.018 71 T CB 1.198 69.946 68.868 -0.200 0.000 1.009 71 T HN 0.526 nan 8.240 nan 0.000 0.471 72 P HA 0.289 nan 4.420 nan 0.000 0.270 72 P C -0.140 177.187 177.300 0.046 0.000 1.223 72 P CA -0.098 62.936 63.100 -0.110 0.000 0.785 72 P CB 0.841 32.555 31.700 0.023 0.000 0.923 73 T N -3.156 111.504 114.554 0.177 0.000 2.654 73 T HA 0.273 4.623 4.350 0.000 0.000 0.289 73 T C 0.912 175.697 174.700 0.141 0.000 1.062 73 T CA -0.567 61.604 62.100 0.119 0.000 1.041 73 T CB 1.427 70.355 68.868 0.100 0.000 1.417 73 T HN 0.332 nan 8.240 nan 0.000 0.510 74 E N 0.056 120.311 120.200 0.091 0.000 2.028 74 E HA -0.060 4.290 4.350 0.000 0.000 0.190 74 E C 1.863 178.510 176.600 0.079 0.000 0.984 74 E CA 0.749 57.194 56.400 0.076 0.000 0.800 74 E CB 0.061 29.788 29.700 0.046 0.000 0.758 74 E HN 0.413 nan 8.360 nan 0.000 0.448 75 K N 0.985 121.424 120.400 0.065 0.000 2.062 75 K HA -0.018 4.302 4.320 0.000 0.000 0.205 75 K C 0.399 177.030 176.600 0.051 0.000 1.051 75 K CA 0.455 56.770 56.287 0.047 0.000 0.941 75 K CB -0.560 31.957 32.500 0.029 0.000 0.719 75 K HN 0.098 nan 8.250 nan 0.000 0.440 76 D N 3.112 123.557 120.400 0.075 0.000 2.520 76 D HA -0.035 4.605 4.640 0.000 0.000 0.243 76 D C -0.136 176.184 176.300 0.033 0.000 1.160 76 D CA 0.806 54.818 54.000 0.021 0.000 0.877 76 D CB 0.378 41.256 40.800 0.129 0.000 1.150 76 D HN 0.150 nan 8.370 nan 0.000 0.494 77 E N 1.856 121.973 120.200 -0.139 0.000 2.195 77 E HA 0.409 4.759 4.350 0.000 0.000 0.271 77 E C -0.737 175.713 176.600 -0.251 0.000 0.923 77 E CA -0.688 55.698 56.400 -0.023 0.000 0.790 77 E CB 1.497 31.198 29.700 0.002 0.000 1.155 77 E HN 0.345 nan 8.360 nan 0.000 0.402 78 Y N 0.281 120.749 120.300 0.279 0.000 2.570 78 Y HA 0.740 5.290 4.550 0.001 0.000 0.345 78 Y C 0.051 176.052 175.900 0.169 0.000 1.014 78 Y CA -0.722 57.478 58.100 0.166 0.000 1.063 78 Y CB 2.324 40.812 38.460 0.047 0.000 1.272 78 Y HN 0.648 nan 8.280 nan 0.000 0.477 79 A N 0.116 123.074 122.820 0.229 0.000 2.564 79 A HA 0.681 5.001 4.320 0.000 0.000 0.291 79 A C -1.975 175.653 177.584 0.073 0.000 1.102 79 A CA -0.727 51.402 52.037 0.153 0.000 0.660 79 A CB 1.061 20.122 19.000 0.101 0.000 1.283 79 A HN 0.819 nan 8.150 nan 0.000 0.430 80 c N 0.214 118.844 118.600 0.051 0.000 2.455 80 c HA 0.882 5.452 4.570 0.000 0.000 0.320 80 c C -0.144 173.935 174.090 -0.019 0.000 1.226 80 c CA -0.441 55.887 56.329 -0.002 0.000 1.569 80 c CB 0.899 43.412 42.510 0.005 0.000 2.200 80 c HN 0.958 nan 8.230 nan 0.000 0.491 81 R N 4.259 124.723 120.500 -0.061 0.000 2.439 81 R HA 0.801 5.141 4.340 0.000 0.000 0.310 81 R C -1.851 174.381 176.300 -0.113 0.000 0.955 81 R CA -0.309 55.751 56.100 -0.066 0.000 0.853 81 R CB 1.388 31.654 30.300 -0.057 0.000 1.171 81 R HN 0.630 nan 8.270 nan 0.000 0.449 82 V N 3.977 123.831 119.914 -0.100 0.000 2.656 82 V HA 0.463 4.583 4.120 0.000 0.000 0.307 82 V C -0.851 175.186 176.094 -0.095 0.000 1.051 82 V CA -0.974 61.243 62.300 -0.137 0.000 0.893 82 V CB 1.966 33.697 31.823 -0.154 0.000 0.999 82 V HN 0.773 nan 8.190 nan 0.000 0.426 83 N N 2.135 120.776 118.700 -0.099 0.000 2.249 83 N HA 0.539 5.279 4.740 0.000 0.000 0.296 83 N C -1.323 174.187 175.510 -0.000 0.000 1.051 83 N CA -0.443 52.580 53.050 -0.046 0.000 0.815 83 N CB 1.684 40.140 38.487 -0.052 0.000 1.487 83 N HN 0.927 nan 8.380 nan 0.000 0.475 84 H N 1.969 120.980 119.070 -0.099 0.000 3.037 84 H HA 0.201 4.757 4.556 0.000 0.000 0.355 84 H C -0.000 175.308 175.328 -0.033 0.000 1.263 84 H CA -0.546 55.449 56.048 -0.088 0.000 1.129 84 H CB 1.800 31.493 29.762 -0.114 0.000 1.861 84 H HN 0.268 nan 8.280 nan 0.000 0.546 85 V N 2.564 122.214 119.914 -0.439 0.000 2.453 85 V HA -0.236 3.884 4.120 0.000 0.000 0.252 85 V C 2.154 178.210 176.094 -0.063 0.000 1.068 85 V CA 3.058 65.219 62.300 -0.233 0.000 1.070 85 V CB -0.604 31.057 31.823 -0.270 0.000 0.664 85 V HN 0.908 nan 8.190 nan 0.000 0.461 86 T N -2.240 112.355 114.554 0.068 0.000 3.160 86 T HA 0.154 4.504 4.350 0.000 0.000 0.257 86 T C 0.458 175.226 174.700 0.112 0.000 1.147 86 T CA 0.211 62.403 62.100 0.153 0.000 1.064 86 T CB -0.413 68.624 68.868 0.282 0.000 0.949 86 T HN 0.354 nan 8.240 nan 0.000 0.526 87 L N 1.440 122.716 121.223 0.089 0.000 2.305 87 L HA 0.410 4.750 4.340 0.000 0.000 0.284 87 L C 1.242 178.126 176.870 0.024 0.000 1.013 87 L CA -0.794 54.078 54.840 0.053 0.000 0.819 87 L CB 1.848 43.936 42.059 0.049 0.000 1.227 87 L HN 0.027 nan 8.230 nan 0.000 0.417 88 S N 1.662 117.373 115.700 0.019 0.000 2.365 88 S HA -0.163 4.308 4.470 0.000 0.000 0.225 88 S C 0.587 175.189 174.600 0.002 0.000 1.039 88 S CA 1.316 59.522 58.200 0.009 0.000 1.033 88 S CB -0.188 63.018 63.200 0.010 0.000 0.887 88 S HN 0.765 nan 8.310 nan 0.000 0.447 89 Q N -0.331 119.471 119.800 0.002 0.000 2.553 89 Q HA 0.473 4.813 4.340 0.000 0.000 0.293 89 Q C -3.557 172.439 176.000 -0.007 0.000 1.038 89 Q CA -2.558 53.242 55.803 -0.005 0.000 0.777 89 Q CB 0.115 28.850 28.738 -0.004 0.000 1.487 89 Q HN -0.081 nan 8.270 nan 0.000 0.426 90 P HA 0.020 nan 4.420 nan 0.000 0.261 90 P C -0.889 176.401 177.300 -0.016 0.000 1.183 90 P CA 0.421 63.507 63.100 -0.023 0.000 0.761 90 P CB 0.351 32.035 31.700 -0.028 0.000 0.785 91 K N 4.082 124.471 120.400 -0.019 0.000 2.183 91 K HA 0.424 4.744 4.320 0.000 0.000 0.274 91 K C -0.659 175.935 176.600 -0.011 0.000 1.009 91 K CA -0.504 55.778 56.287 -0.010 0.000 0.888 91 K CB 0.447 32.943 32.500 -0.007 0.000 1.078 91 K HN 0.409 nan 8.250 nan 0.000 0.459 92 I N 4.867 125.438 120.570 0.002 0.000 2.362 92 I HA 0.226 4.397 4.170 0.000 0.000 0.289 92 I C -0.838 175.297 176.117 0.030 0.000 0.994 92 I CA -1.130 60.176 61.300 0.011 0.000 1.158 92 I CB 1.886 39.892 38.000 0.011 0.000 1.315 92 I HN 0.264 nan 8.210 nan 0.000 0.451 93 V N 6.925 126.866 119.914 0.045 0.000 2.378 93 V HA 0.295 4.415 4.120 0.000 0.000 0.288 93 V C 0.161 176.320 176.094 0.108 0.000 1.016 93 V CA -0.976 61.367 62.300 0.073 0.000 0.840 93 V CB 1.492 33.364 31.823 0.083 0.000 0.994 93 V HN 0.638 nan 8.190 nan 0.000 0.431 94 K N 3.210 123.678 120.400 0.114 0.000 2.326 94 K HA 0.149 4.470 4.320 0.000 0.000 0.275 94 K C -0.474 176.271 176.600 0.241 0.000 1.018 94 K CA -0.422 55.959 56.287 0.156 0.000 0.962 94 K CB 1.131 33.695 32.500 0.107 0.000 0.953 94 K HN 0.676 nan 8.250 nan 0.000 0.475 95 W N 3.988 125.347 121.300 0.098 0.000 2.304 95 W HA 0.049 4.710 4.660 0.000 0.000 0.313 95 W C -0.533 176.058 176.519 0.120 0.000 1.323 95 W CA -0.200 57.215 57.345 0.118 0.000 1.223 95 W CB 0.424 29.969 29.460 0.141 0.000 1.237 95 W HN 0.436 nan 8.180 nan 0.000 0.535 96 D N 5.559 125.818 120.400 -0.236 0.000 2.440 96 D HA 0.233 4.873 4.640 0.000 0.000 0.239 96 D C 0.995 176.926 176.300 -0.615 0.000 1.084 96 D CA -0.364 53.418 54.000 -0.364 0.000 0.843 96 D CB 1.097 41.830 40.800 -0.113 0.000 1.097 96 D HN 0.587 nan 8.370 nan 0.000 0.531 97 R N 1.983 121.987 120.500 -0.826 0.000 2.092 97 R HA -0.027 4.313 4.340 0.000 0.000 0.231 97 R C 0.509 176.674 176.300 -0.225 0.000 1.119 97 R CA 0.856 56.574 56.100 -0.637 0.000 0.970 97 R CB 0.258 30.210 30.300 -0.579 0.000 0.864 97 R HN 0.406 nan 8.270 nan 0.000 0.440 98 D N 0.387 120.682 120.400 -0.175 0.000 2.336 98 D HA 0.074 4.714 4.640 0.000 0.000 0.228 98 D C 0.570 176.844 176.300 -0.044 0.000 1.120 98 D CA 0.174 54.126 54.000 -0.080 0.000 0.839 98 D CB 0.215 40.974 40.800 -0.068 0.000 0.932 98 D HN 0.204 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.578 119.600 -0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.611 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411