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 1hss_1_A DATA FIRST_RESID 5 DATA SEQUENCE McYPGQAFQV PALPAcRPLL RLQcNGSQVP EAVLRDccQQ LAHISEWcRc DATA SEQUENCE GALYSMLDSM YKEHXXXXXX XXXGAFPRcR REVVKLTAAS ITAVcRLPIV DATA SEQUENCE VDASGDGAYV cKDVAAYPDA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.122 176.300 -0.297 0.000 1.140 5 M CA 0.000 55.139 55.300 -0.268 0.000 0.988 5 M CB 0.000 32.282 32.600 -0.530 0.000 1.302 6 c N 3.089 121.545 118.600 -0.241 0.000 2.200 6 c HA 0.467 5.035 4.570 -0.003 0.000 0.328 6 c C -0.799 173.167 174.090 -0.207 0.000 1.148 6 c CA -0.430 55.858 56.329 -0.068 0.000 1.624 6 c CB -1.633 40.984 42.510 0.178 0.000 2.167 6 c HN 0.548 nan 8.230 nan 0.000 0.484 7 Y N 3.678 123.949 120.300 -0.049 0.000 2.436 7 Y HA 0.269 4.817 4.550 -0.003 0.000 0.343 7 Y C -1.773 173.900 175.900 -0.378 0.000 1.008 7 Y CA -2.274 55.745 58.100 -0.134 0.000 1.241 7 Y CB 0.076 38.477 38.460 -0.099 0.000 1.153 7 Y HN 0.535 nan 8.280 nan 0.000 0.521 8 P HA -0.004 nan 4.420 nan 0.000 0.258 8 P C 0.857 177.943 177.300 -0.356 0.000 1.172 8 P CA 1.727 64.454 63.100 -0.622 0.000 0.762 8 P CB 0.401 32.006 31.700 -0.159 0.000 0.764 9 G N 3.301 111.846 108.800 -0.425 0.000 2.232 9 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.226 9 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.226 9 G C 0.686 175.506 174.900 -0.133 0.000 0.996 9 G CA 0.549 45.542 45.100 -0.177 0.000 0.626 9 G HN 0.604 nan 8.290 nan 0.000 0.509 10 Q N -1.348 118.353 119.800 -0.165 0.000 2.527 10 Q HA 0.710 5.048 4.340 -0.003 0.000 0.252 10 Q C 2.493 178.475 176.000 -0.031 0.000 0.827 10 Q CA 1.170 56.933 55.803 -0.067 0.000 0.979 10 Q CB -0.200 28.520 28.738 -0.030 0.000 1.248 10 Q HN 0.953 nan 8.270 nan 0.000 0.578 11 A N 0.799 123.583 122.820 -0.060 0.000 2.015 11 A HA 0.224 4.542 4.320 -0.003 0.000 0.219 11 A C 0.343 178.074 177.584 0.244 0.000 1.163 11 A CA 0.938 53.031 52.037 0.093 0.000 0.646 11 A CB -0.447 18.652 19.000 0.165 0.000 0.806 11 A HN 0.557 nan 8.150 nan 0.000 0.448 12 F N -2.895 117.103 119.950 0.080 0.000 2.678 12 F HA 0.485 5.011 4.527 -0.002 0.000 0.308 12 F C -0.484 175.357 175.800 0.068 0.000 1.118 12 F CA -1.494 56.550 58.000 0.074 0.000 0.959 12 F CB 0.481 39.523 39.000 0.071 0.000 1.305 12 F HN 0.190 nan 8.300 nan 0.000 0.443 13 Q N 1.846 121.790 119.800 0.240 0.000 2.361 13 Q HA 0.513 4.851 4.340 -0.003 0.000 0.276 13 Q C -1.579 174.545 176.000 0.207 0.000 1.022 13 Q CA -0.269 55.623 55.803 0.148 0.000 0.898 13 Q CB 1.536 30.352 28.738 0.130 0.000 1.246 13 Q HN 0.688 nan 8.270 nan 0.000 0.410 14 V N 4.362 124.343 119.914 0.112 0.000 2.680 14 V HA 0.415 4.533 4.120 -0.003 0.000 0.309 14 V C -1.904 174.239 176.094 0.083 0.000 1.052 14 V CA -1.688 60.689 62.300 0.129 0.000 0.908 14 V CB 1.646 33.520 31.823 0.085 0.000 1.001 14 V HN 0.956 nan 8.190 nan 0.000 0.431 15 P HA 0.278 nan 4.420 nan 0.000 0.268 15 P C -0.473 176.900 177.300 0.121 0.000 1.204 15 P CA -0.091 63.066 63.100 0.096 0.000 0.768 15 P CB 0.788 32.521 31.700 0.055 0.000 0.842 16 A N 3.961 126.876 122.820 0.157 0.000 2.440 16 A HA 0.309 4.627 4.320 -0.003 0.000 0.251 16 A C 0.845 178.464 177.584 0.058 0.000 1.089 16 A CA -0.626 51.508 52.037 0.163 0.000 0.779 16 A CB -0.462 18.619 19.000 0.136 0.000 1.022 16 A HN 0.727 nan 8.150 nan 0.000 0.492 17 L N 1.145 122.393 121.223 0.041 0.000 3.823 17 L HA -0.196 4.142 4.340 -0.003 0.000 0.525 17 L C -1.704 175.167 176.870 0.000 0.000 1.247 17 L CA -0.203 54.637 54.840 0.000 0.000 0.776 17 L CB -1.408 40.627 42.059 -0.040 0.000 1.443 17 L HN 0.565 nan 8.230 nan 0.000 0.831 18 P HA -0.236 nan 4.420 nan 0.000 0.216 18 P C 1.543 178.840 177.300 -0.006 0.000 1.150 18 P CA 2.051 65.154 63.100 0.005 0.000 0.843 18 P CB 0.200 31.908 31.700 0.013 0.000 0.787 19 A N -1.657 121.158 122.820 -0.009 0.000 2.119 19 A HA -0.113 4.206 4.320 -0.003 0.000 0.217 19 A C 2.063 179.635 177.584 -0.020 0.000 1.153 19 A CA 1.141 53.168 52.037 -0.016 0.000 0.692 19 A CB -1.500 17.487 19.000 -0.021 0.000 0.799 19 A HN 0.239 nan 8.150 nan 0.000 0.458 20 c N -1.366 117.220 118.600 -0.023 0.000 2.594 20 c HA 0.163 4.731 4.570 -0.003 0.000 0.265 20 c C 2.603 176.683 174.090 -0.017 0.000 1.351 20 c CA 0.103 56.417 56.329 -0.026 0.000 1.744 20 c CB -1.211 41.276 42.510 -0.038 0.000 1.890 20 c HN 0.625 nan 8.230 nan 0.000 0.551 21 R N 1.777 122.269 120.500 -0.013 0.000 2.075 21 R HA -0.062 4.277 4.340 -0.003 0.000 0.232 21 R C -0.431 175.871 176.300 0.002 0.000 1.126 21 R CA 1.594 57.692 56.100 -0.003 0.000 0.963 21 R CB -1.194 29.094 30.300 -0.020 0.000 0.858 21 R HN 0.453 nan 8.270 nan 0.000 0.435 22 P HA -0.142 nan 4.420 nan 0.000 0.219 22 P C 1.245 178.545 177.300 0.000 0.000 1.150 22 P CA 0.881 63.977 63.100 -0.007 0.000 0.814 22 P CB 0.083 31.776 31.700 -0.013 0.000 0.787 23 L N 0.115 121.335 121.223 -0.005 0.000 1.989 23 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 23 L C 2.395 179.263 176.870 -0.003 0.000 1.071 23 L CA 1.718 56.553 54.840 -0.008 0.000 0.749 23 L CB -1.752 40.297 42.059 -0.018 0.000 0.890 23 L HN -0.152 nan 8.230 nan 0.000 0.431 24 L N -0.318 120.907 121.223 0.003 0.000 2.079 24 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 24 L C 2.634 179.535 176.870 0.052 0.000 1.081 24 L CA 1.711 56.553 54.840 0.003 0.000 0.752 24 L CB -0.703 41.356 42.059 0.001 0.000 0.896 24 L HN 0.276 nan 8.230 nan 0.000 0.433 25 R N -1.001 119.558 120.500 0.097 0.000 2.115 25 R HA -0.062 4.277 4.340 -0.003 0.000 0.230 25 R C 2.221 178.555 176.300 0.058 0.000 1.111 25 R CA 1.454 57.626 56.100 0.118 0.000 0.976 25 R CB -0.351 29.987 30.300 0.063 0.000 0.870 25 R HN 0.408 nan 8.270 nan 0.000 0.445 26 L N 0.418 121.657 121.223 0.026 0.000 2.044 26 L HA -0.163 4.175 4.340 -0.003 0.000 0.205 26 L C 2.529 179.402 176.870 0.005 0.000 1.075 26 L CA 1.350 56.197 54.840 0.011 0.000 0.747 26 L CB -0.399 41.661 42.059 0.002 0.000 0.903 26 L HN 0.173 nan 8.230 nan 0.000 0.435 27 Q N -0.381 119.417 119.800 -0.003 0.000 2.124 27 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 27 Q C 2.477 178.466 176.000 -0.018 0.000 0.977 27 Q CA 1.897 57.691 55.803 -0.015 0.000 0.850 27 Q CB -0.349 28.373 28.738 -0.027 0.000 0.901 27 Q HN 0.770 nan 8.270 nan 0.000 0.429 28 c N 0.456 119.045 118.600 -0.017 0.000 2.449 28 c HA 0.027 4.595 4.570 -0.003 0.000 0.283 28 c C 1.394 175.480 174.090 -0.007 0.000 1.453 28 c CA 0.373 56.683 56.329 -0.032 0.000 1.779 28 c CB -1.461 41.005 42.510 -0.072 0.000 1.779 28 c HN 0.506 nan 8.230 nan 0.000 0.546 29 N N -0.352 118.353 118.700 0.008 0.000 2.238 29 N HA 0.322 5.060 4.740 -0.003 0.000 0.235 29 N C 1.053 176.565 175.510 0.002 0.000 1.209 29 N CA 0.341 53.397 53.050 0.009 0.000 0.879 29 N CB 0.363 38.862 38.487 0.020 0.000 1.136 29 N HN 0.621 nan 8.380 nan 0.000 0.517 30 G N 0.661 109.459 108.800 -0.003 0.000 2.147 30 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.244 30 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.244 30 G C -0.055 174.843 174.900 -0.004 0.000 1.005 30 G CA 0.208 45.304 45.100 -0.006 0.000 0.713 30 G HN 0.400 nan 8.290 nan 0.000 0.515 31 S N -0.743 114.956 115.700 -0.002 0.000 2.600 31 S HA 0.402 4.870 4.470 -0.003 0.000 0.265 31 S C 0.554 175.151 174.600 -0.005 0.000 1.325 31 S CA -0.089 58.110 58.200 -0.002 0.000 1.002 31 S CB 1.211 64.411 63.200 0.000 0.000 0.921 31 S HN 0.633 nan 8.310 nan 0.000 0.554 32 Q N 1.242 121.039 119.800 -0.005 0.000 2.304 32 Q HA 0.361 4.699 4.340 -0.003 0.000 0.260 32 Q C -0.622 175.373 176.000 -0.007 0.000 0.965 32 Q CA -0.441 55.358 55.803 -0.007 0.000 0.898 32 Q CB 0.665 29.400 28.738 -0.006 0.000 1.196 32 Q HN 0.539 nan 8.270 nan 0.000 0.402 33 V N 3.388 123.296 119.914 -0.009 0.000 2.370 33 V HA 0.623 4.742 4.120 -0.003 0.000 0.283 33 V C -2.492 173.596 176.094 -0.010 0.000 1.023 33 V CA -2.101 60.194 62.300 -0.010 0.000 0.857 33 V CB 0.938 32.754 31.823 -0.012 0.000 0.985 33 V HN 0.769 nan 8.190 nan 0.000 0.443 34 P HA 0.238 nan 4.420 nan 0.000 0.268 34 P C 0.650 177.944 177.300 -0.009 0.000 1.205 34 P CA -0.097 62.998 63.100 -0.008 0.000 0.771 34 P CB 0.673 32.369 31.700 -0.007 0.000 0.858 35 E N 1.742 121.937 120.200 -0.009 0.000 2.160 35 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 35 E C 1.906 178.501 176.600 -0.009 0.000 0.991 35 E CA 1.659 58.053 56.400 -0.009 0.000 0.810 35 E CB -0.738 28.957 29.700 -0.008 0.000 0.742 35 E HN 0.542 nan 8.360 nan 0.000 0.466 36 A N 0.967 123.783 122.820 -0.008 0.000 1.933 36 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 36 A C 2.478 180.056 177.584 -0.010 0.000 1.175 36 A CA 1.822 53.855 52.037 -0.007 0.000 0.628 36 A CB -0.632 18.365 19.000 -0.005 0.000 0.814 36 A HN 0.234 nan 8.150 nan 0.000 0.444 37 V N -1.422 118.486 119.914 -0.011 0.000 2.649 37 V HA -0.063 4.055 4.120 -0.003 0.000 0.248 37 V C 2.104 178.188 176.094 -0.017 0.000 1.054 37 V CA 1.812 64.105 62.300 -0.013 0.000 1.073 37 V CB -0.462 31.355 31.823 -0.011 0.000 0.699 37 V HN 0.340 nan 8.190 nan 0.000 0.463 38 L N 1.288 122.501 121.223 -0.017 0.000 1.989 38 L HA -0.085 4.253 4.340 -0.003 0.000 0.211 38 L C 2.723 179.580 176.870 -0.022 0.000 1.071 38 L CA 2.607 57.435 54.840 -0.020 0.000 0.749 38 L CB -1.297 40.751 42.059 -0.018 0.000 0.890 38 L HN 0.411 nan 8.230 nan 0.000 0.431 39 R N -0.397 120.092 120.500 -0.019 0.000 2.103 39 R HA -0.193 4.145 4.340 -0.003 0.000 0.242 39 R C 1.794 178.077 176.300 -0.028 0.000 1.142 39 R CA 2.115 58.203 56.100 -0.019 0.000 0.960 39 R CB -0.568 29.725 30.300 -0.011 0.000 0.858 39 R HN 0.465 nan 8.270 nan 0.000 0.439 40 D N -0.167 120.217 120.400 -0.026 0.000 2.183 40 D HA -0.111 4.527 4.640 -0.003 0.000 0.203 40 D C 1.895 178.166 176.300 -0.048 0.000 0.969 40 D CA 0.910 54.891 54.000 -0.032 0.000 0.842 40 D CB -0.572 40.217 40.800 -0.019 0.000 0.957 40 D HN 0.275 nan 8.370 nan 0.000 0.484 41 c N 0.207 118.782 118.600 -0.042 0.000 2.453 41 c HA -0.149 4.419 4.570 -0.003 0.000 0.277 41 c C 3.005 177.056 174.090 -0.065 0.000 1.262 41 c CA 0.681 56.981 56.329 -0.048 0.000 1.718 41 c CB -1.079 41.408 42.510 -0.037 0.000 2.031 41 c HN 0.396 nan 8.230 nan 0.000 0.480 42 c N 0.366 118.932 118.600 -0.057 0.000 2.425 42 c HA -0.096 4.472 4.570 -0.003 0.000 0.277 42 c C 2.640 176.669 174.090 -0.101 0.000 1.280 42 c CA 1.596 57.889 56.329 -0.059 0.000 1.744 42 c CB -1.671 40.818 42.510 -0.036 0.000 1.989 42 c HN 0.824 nan 8.230 nan 0.000 0.491 43 Q N 1.239 120.965 119.800 -0.123 0.000 2.077 43 Q HA -0.257 4.082 4.340 -0.003 0.000 0.206 43 Q C 2.066 177.764 176.000 -0.502 0.000 0.989 43 Q CA 2.032 57.698 55.803 -0.229 0.000 0.853 43 Q CB -0.466 28.188 28.738 -0.140 0.000 0.907 43 Q HN 0.685 nan 8.270 nan 0.000 0.418 44 Q N -0.428 119.183 119.800 -0.315 0.000 2.084 44 Q HA -0.115 4.224 4.340 -0.003 0.000 0.202 44 Q C 2.218 178.107 176.000 -0.184 0.000 0.978 44 Q CA 1.573 57.219 55.803 -0.262 0.000 0.844 44 Q CB -0.132 28.544 28.738 -0.104 0.000 0.898 44 Q HN 0.448 nan 8.270 nan 0.000 0.426 45 L N -0.168 120.978 121.223 -0.128 0.000 2.083 45 L HA -0.198 4.141 4.340 -0.003 0.000 0.209 45 L C 2.406 179.250 176.870 -0.043 0.000 1.083 45 L CA 0.914 55.712 54.840 -0.071 0.000 0.752 45 L CB -0.484 41.543 42.059 -0.054 0.000 0.899 45 L HN 0.246 nan 8.230 nan 0.000 0.433 46 A N -0.801 121.972 122.820 -0.078 0.000 1.978 46 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 46 A C 1.904 179.574 177.584 0.144 0.000 1.170 46 A CA 1.631 53.675 52.037 0.013 0.000 0.636 46 A CB -0.933 18.073 19.000 0.011 0.000 0.810 46 A HN 0.579 nan 8.150 nan 0.000 0.448 47 H N -1.371 117.723 119.070 0.040 0.000 2.502 47 H HA 0.214 4.769 4.556 -0.003 0.000 0.283 47 H C 0.091 175.460 175.328 0.068 0.000 1.015 47 H CA -0.208 55.870 56.048 0.051 0.000 1.298 47 H CB 0.082 29.875 29.762 0.051 0.000 1.411 47 H HN 0.388 nan 8.280 nan 0.000 0.556 48 I N 1.559 122.236 120.570 0.178 0.000 2.519 48 I HA -0.020 4.149 4.170 -0.003 0.000 0.287 48 I C 0.845 177.042 176.117 0.133 0.000 1.047 48 I CA -0.537 60.856 61.300 0.154 0.000 1.381 48 I CB 1.301 39.367 38.000 0.109 0.000 1.417 48 I HN 0.143 nan 8.210 nan 0.000 0.540 49 S N 4.003 119.798 115.700 0.159 0.000 2.584 49 S HA 0.046 4.514 4.470 -0.003 0.000 0.270 49 S C 1.011 175.698 174.600 0.145 0.000 1.346 49 S CA -0.246 58.058 58.200 0.174 0.000 1.018 49 S CB 0.872 64.213 63.200 0.235 0.000 0.899 49 S HN 0.718 nan 8.310 nan 0.000 0.542 50 E N 1.307 121.569 120.200 0.102 0.000 2.187 50 E HA -0.188 4.160 4.350 -0.003 0.000 0.199 50 E C 1.068 177.609 176.600 -0.099 0.000 1.004 50 E CA 1.989 58.353 56.400 -0.060 0.000 0.813 50 E CB -0.177 29.406 29.700 -0.194 0.000 0.736 50 E HN 0.890 nan 8.360 nan 0.000 0.468 51 W N -0.956 120.344 121.300 0.001 0.000 2.584 51 W HA -0.060 4.599 4.660 -0.002 0.000 0.264 51 W C 1.881 178.406 176.519 0.010 0.000 1.264 51 W CA 0.174 57.520 57.345 0.002 0.000 1.306 51 W CB 0.039 29.505 29.460 0.010 0.000 1.110 51 W HN 0.078 nan 8.180 nan 0.000 0.606 52 c N -1.350 117.389 118.600 0.232 0.000 3.336 52 c HA 0.262 4.830 4.570 -0.003 0.000 0.291 52 c C 2.296 176.410 174.090 0.040 0.000 1.363 52 c CA -0.634 55.802 56.329 0.177 0.000 1.737 52 c CB -0.799 41.875 42.510 0.274 0.000 2.274 52 c HN 0.192 nan 8.230 nan 0.000 0.663 53 R N 0.579 121.086 120.500 0.011 0.000 2.081 53 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 53 R C 1.974 178.220 176.300 -0.089 0.000 1.131 53 R CA 1.886 57.954 56.100 -0.054 0.000 0.960 53 R CB -0.527 29.751 30.300 -0.037 0.000 0.856 53 R HN 0.544 nan 8.270 nan 0.000 0.436 54 c N -1.121 117.448 118.600 -0.051 0.000 2.450 54 c HA 0.064 4.632 4.570 -0.003 0.000 0.279 54 c C 2.596 176.675 174.090 -0.017 0.000 1.335 54 c CA 0.757 57.071 56.329 -0.025 0.000 1.749 54 c CB -1.144 41.364 42.510 -0.003 0.000 1.963 54 c HN 0.734 nan 8.230 nan 0.000 0.501 55 G N 0.654 109.426 108.800 -0.046 0.000 2.418 55 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.217 55 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.217 55 G C 1.896 176.581 174.900 -0.359 0.000 1.158 55 G CA 1.011 46.083 45.100 -0.048 0.000 0.771 55 G HN 0.587 nan 8.290 nan 0.000 0.545 56 A N 0.536 122.854 122.820 -0.837 0.000 1.908 56 A HA 0.028 4.346 4.320 -0.003 0.000 0.218 56 A C 2.448 179.766 177.584 -0.445 0.000 1.181 56 A CA 1.422 52.746 52.037 -1.188 0.000 0.627 56 A CB -0.434 18.055 19.000 -0.852 0.000 0.818 56 A HN 0.366 nan 8.150 nan 0.000 0.445 57 L N -2.604 118.483 121.223 -0.227 0.000 2.056 57 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 57 L C 2.546 179.388 176.870 -0.046 0.000 1.078 57 L CA 1.595 56.370 54.840 -0.109 0.000 0.749 57 L CB -0.556 41.461 42.059 -0.070 0.000 0.901 57 L HN 0.554 nan 8.230 nan 0.000 0.433 58 Y N -0.008 120.241 120.300 -0.086 0.000 2.128 58 Y HA -0.361 4.187 4.550 -0.003 0.000 0.284 58 Y C 3.054 178.973 175.900 0.032 0.000 1.154 58 Y CA 1.961 60.063 58.100 0.002 0.000 1.149 58 Y CB -0.282 38.217 38.460 0.065 0.000 0.976 58 Y HN 0.142 nan 8.280 nan 0.000 0.505 59 S N -0.103 115.746 115.700 0.248 0.000 2.359 59 S HA -0.303 4.165 4.470 -0.003 0.000 0.224 59 S C 2.230 176.892 174.600 0.103 0.000 1.035 59 S CA 1.716 60.059 58.200 0.239 0.000 1.018 59 S CB -0.585 62.825 63.200 0.350 0.000 0.876 59 S HN 0.658 nan 8.310 nan 0.000 0.448 60 M N 0.261 119.869 119.600 0.014 0.000 2.065 60 M HA -0.129 4.350 4.480 -0.003 0.000 0.259 60 M C 2.142 178.406 176.300 -0.061 0.000 1.069 60 M CA 1.835 57.124 55.300 -0.019 0.000 1.110 60 M CB -0.394 32.175 32.600 -0.051 0.000 1.328 60 M HN 0.487 nan 8.290 nan 0.000 0.405 61 L N 0.886 122.014 121.223 -0.157 0.000 2.046 61 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 61 L C 1.830 178.540 176.870 -0.267 0.000 1.077 61 L CA 2.556 57.223 54.840 -0.287 0.000 0.747 61 L CB -0.960 40.786 42.059 -0.520 0.000 0.896 61 L HN 0.437 nan 8.230 nan 0.000 0.432 62 D N -1.466 118.798 120.400 -0.228 0.000 2.104 62 D HA -0.187 4.451 4.640 -0.003 0.000 0.194 62 D C 2.100 178.485 176.300 0.143 0.000 0.994 62 D CA 1.566 55.615 54.000 0.082 0.000 0.830 62 D CB 0.044 40.988 40.800 0.239 0.000 0.959 62 D HN 0.404 nan 8.370 nan 0.000 0.452 63 S N -0.430 115.320 115.700 0.083 0.000 2.370 63 S HA -0.209 4.259 4.470 -0.003 0.000 0.226 63 S C 2.075 176.684 174.600 0.015 0.000 1.033 63 S CA 1.214 59.448 58.200 0.058 0.000 1.011 63 S CB -0.327 62.901 63.200 0.045 0.000 0.852 63 S HN 0.361 nan 8.310 nan 0.000 0.457 64 M N -0.377 119.208 119.600 -0.025 0.000 2.117 64 M HA -0.126 4.353 4.480 -0.003 0.000 0.262 64 M C 1.889 178.130 176.300 -0.098 0.000 1.065 64 M CA 1.556 56.784 55.300 -0.120 0.000 1.114 64 M CB -0.487 32.041 32.600 -0.120 0.000 1.361 64 M HN 0.273 nan 8.290 nan 0.000 0.408 65 Y N 0.176 120.538 120.300 0.102 0.000 2.314 65 Y HA -0.113 4.435 4.550 -0.003 0.000 0.293 65 Y C 2.309 178.327 175.900 0.195 0.000 1.129 65 Y CA 1.244 59.460 58.100 0.194 0.000 1.201 65 Y CB -0.264 38.342 38.460 0.244 0.000 0.999 65 Y HN 0.070 nan 8.280 nan 0.000 0.541 66 K N -0.493 120.054 120.400 0.245 0.000 2.365 66 K HA -0.084 4.235 4.320 -0.003 0.000 0.197 66 K C 1.871 178.356 176.600 -0.192 0.000 1.042 66 K CA 0.668 57.010 56.287 0.091 0.000 0.987 66 K CB 0.239 32.804 32.500 0.109 0.000 0.779 66 K HN 0.032 nan 8.250 nan 0.000 0.484 67 E N 0.302 120.383 120.200 -0.197 0.000 2.075 67 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 67 E C -0.220 176.079 176.600 -0.502 0.000 0.969 67 E CA 0.764 56.980 56.400 -0.306 0.000 0.815 67 E CB -0.098 29.511 29.700 -0.152 0.000 0.776 67 E HN 0.383 nan 8.360 nan 0.000 0.457 79 A N -0.515 122.223 122.820 -0.135 0.000 2.067 79 A HA 0.438 4.757 4.320 -0.003 0.000 0.219 79 A C 0.365 177.257 177.584 -1.153 0.000 1.158 79 A CA 1.049 52.708 52.037 -0.630 0.000 0.661 79 A CB -0.304 18.207 19.000 -0.815 0.000 0.801 79 A HN 0.694 nan 8.150 nan 0.000 0.452 80 F N -0.181 119.734 119.950 -0.057 0.000 2.676 80 F HA 0.382 4.907 4.527 -0.002 0.000 0.371 80 F C -2.797 172.992 175.800 -0.018 0.000 1.141 80 F CA -2.954 55.009 58.000 -0.061 0.000 1.133 80 F CB 1.202 40.150 39.000 -0.086 0.000 1.376 80 F HN -0.110 nan 8.300 nan 0.000 0.491 81 P HA 0.303 nan 4.420 nan 0.000 0.271 81 P C -0.046 177.289 177.300 0.058 0.000 1.233 81 P CA -0.085 63.038 63.100 0.038 0.000 0.764 81 P CB 0.625 32.326 31.700 0.001 0.000 0.825 82 R N -0.627 119.907 120.500 0.056 0.000 3.936 82 R HA -0.128 4.211 4.340 -0.003 0.000 0.366 82 R C -0.646 175.688 176.300 0.056 0.000 1.158 82 R CA 0.490 56.618 56.100 0.047 0.000 0.969 82 R CB -2.516 27.803 30.300 0.032 0.000 1.504 82 R HN 0.461 nan 8.270 nan 0.000 0.538 83 c N 0.773 119.426 118.600 0.089 0.000 2.411 83 c HA 0.490 5.058 4.570 -0.003 0.000 0.330 83 c C 0.706 174.843 174.090 0.078 0.000 1.224 83 c CA -0.901 55.476 56.329 0.080 0.000 1.770 83 c CB 1.453 44.024 42.510 0.102 0.000 2.297 83 c HN 0.272 nan 8.230 nan 0.000 0.507 84 R N 1.816 122.340 120.500 0.040 0.000 2.390 84 R HA 0.236 4.575 4.340 -0.003 0.000 0.291 84 R C 1.477 177.796 176.300 0.031 0.000 1.070 84 R CA -0.558 55.564 56.100 0.037 0.000 1.014 84 R CB 0.653 30.964 30.300 0.018 0.000 1.007 84 R HN 0.661 nan 8.270 nan 0.000 0.466 85 R N 2.467 123.004 120.500 0.060 0.000 2.134 85 R HA -0.254 4.085 4.340 -0.003 0.000 0.248 85 R C 1.189 177.503 176.300 0.023 0.000 1.143 85 R CA 2.338 58.480 56.100 0.071 0.000 0.957 85 R CB -0.014 30.318 30.300 0.053 0.000 0.867 85 R HN 0.656 nan 8.270 nan 0.000 0.441 86 E N -0.186 120.020 120.200 0.009 0.000 2.051 86 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 86 E C 1.993 178.580 176.600 -0.021 0.000 0.991 86 E CA 1.453 57.852 56.400 -0.001 0.000 0.799 86 E CB -0.526 29.174 29.700 -0.000 0.000 0.748 86 E HN 0.396 nan 8.360 nan 0.000 0.449 87 V N -1.031 118.865 119.914 -0.031 0.000 2.591 87 V HA -0.118 4.000 4.120 -0.003 0.000 0.249 87 V C 2.027 178.064 176.094 -0.095 0.000 1.053 87 V CA 0.975 63.246 62.300 -0.048 0.000 1.068 87 V CB -0.435 31.366 31.823 -0.036 0.000 0.689 87 V HN 0.141 nan 8.190 nan 0.000 0.462 88 V N 2.355 122.185 119.914 -0.141 0.000 2.255 88 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 88 V C 2.872 178.809 176.094 -0.261 0.000 1.051 88 V CA 3.012 65.130 62.300 -0.304 0.000 1.018 88 V CB -0.907 30.607 31.823 -0.515 0.000 0.641 88 V HN 0.852 nan 8.190 nan 0.000 0.445 89 K N -0.498 119.816 120.400 -0.144 0.000 2.305 89 K HA -0.045 4.273 4.320 -0.003 0.000 0.199 89 K C 2.029 178.588 176.600 -0.068 0.000 1.047 89 K CA 0.918 57.144 56.287 -0.101 0.000 0.976 89 K CB -0.281 32.219 32.500 -0.001 0.000 0.765 89 K HN 0.276 nan 8.250 nan 0.000 0.474 90 L N 2.244 123.433 121.223 -0.057 0.000 2.093 90 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 90 L C 2.033 178.871 176.870 -0.054 0.000 1.085 90 L CA 1.776 56.591 54.840 -0.040 0.000 0.755 90 L CB -0.564 41.476 42.059 -0.031 0.000 0.904 90 L HN 0.249 nan 8.230 nan 0.000 0.435 91 T N -0.841 113.664 114.554 -0.082 0.000 2.737 91 T HA -0.125 4.223 4.350 -0.003 0.000 0.265 91 T C 1.927 176.574 174.700 -0.089 0.000 1.038 91 T CA 1.162 63.212 62.100 -0.084 0.000 1.144 91 T CB -0.409 68.398 68.868 -0.103 0.000 0.866 91 T HN 0.414 nan 8.240 nan 0.000 0.434 92 A N 1.599 124.344 122.820 -0.126 0.000 1.940 92 A HA 0.112 4.431 4.320 -0.003 0.000 0.219 92 A C 2.588 180.129 177.584 -0.072 0.000 1.176 92 A CA 1.792 53.758 52.037 -0.120 0.000 0.631 92 A CB -1.043 17.848 19.000 -0.182 0.000 0.814 92 A HN 0.512 nan 8.150 nan 0.000 0.446 93 A N -0.199 122.590 122.820 -0.051 0.000 2.121 93 A HA 0.050 4.368 4.320 -0.003 0.000 0.218 93 A C 1.975 179.554 177.584 -0.009 0.000 1.154 93 A CA 1.887 53.914 52.037 -0.016 0.000 0.679 93 A CB -0.493 18.507 19.000 -0.000 0.000 0.795 93 A HN 1.074 nan 8.150 nan 0.000 0.458 94 S N -1.731 113.958 115.700 -0.019 0.000 2.749 94 S HA 0.321 4.789 4.470 -0.003 0.000 0.246 94 S C 1.106 175.700 174.600 -0.011 0.000 1.023 94 S CA -0.113 58.083 58.200 -0.006 0.000 1.012 94 S CB -0.496 62.698 63.200 -0.010 0.000 0.942 94 S HN 0.373 nan 8.310 nan 0.000 0.531 95 I N 1.654 122.211 120.570 -0.022 0.000 2.454 95 I HA -0.134 4.035 4.170 -0.003 0.000 0.254 95 I C 2.750 178.861 176.117 -0.010 0.000 1.156 95 I CA 1.390 62.675 61.300 -0.025 0.000 1.433 95 I CB -0.321 37.655 38.000 -0.039 0.000 1.082 95 I HN 0.367 nan 8.210 nan 0.000 0.432 96 T N 0.093 114.649 114.554 0.005 0.000 2.904 96 T HA -0.032 4.317 4.350 -0.003 0.000 0.267 96 T C 1.916 176.674 174.700 0.097 0.000 1.059 96 T CA 1.303 63.422 62.100 0.033 0.000 1.137 96 T CB 0.028 68.906 68.868 0.016 0.000 0.879 96 T HN 0.441 nan 8.240 nan 0.000 0.467 97 A N 1.036 123.908 122.820 0.087 0.000 1.898 97 A HA 0.002 4.320 4.320 -0.003 0.000 0.216 97 A C 2.542 180.105 177.584 -0.034 0.000 1.181 97 A CA 1.790 53.861 52.037 0.056 0.000 0.620 97 A CB -1.076 17.941 19.000 0.027 0.000 0.819 97 A HN 0.581 nan 8.150 nan 0.000 0.442 98 V N -2.218 117.680 119.914 -0.026 0.000 2.626 98 V HA -0.201 3.917 4.120 -0.003 0.000 0.252 98 V C 2.009 178.084 176.094 -0.032 0.000 1.067 98 V CA 2.115 64.391 62.300 -0.040 0.000 1.081 98 V CB -1.435 30.367 31.823 -0.034 0.000 0.686 98 V HN 0.527 nan 8.190 nan 0.000 0.468 99 c N 1.463 120.056 118.600 -0.011 0.000 2.522 99 c HA 0.292 4.860 4.570 -0.003 0.000 0.271 99 c C 1.426 175.527 174.090 0.018 0.000 1.425 99 c CA 0.132 56.461 56.329 -0.001 0.000 1.751 99 c CB -1.652 40.859 42.510 0.002 0.000 1.775 99 c HN 0.770 nan 8.230 nan 0.000 0.557 100 R N -1.104 119.404 120.500 0.014 0.000 3.416 100 R HA -0.193 4.145 4.340 -0.003 0.000 0.263 100 R C -1.011 175.429 176.300 0.234 0.000 1.053 100 R CA 0.455 56.580 56.100 0.041 0.000 0.705 100 R CB -2.254 28.029 30.300 -0.028 0.000 1.124 100 R HN 0.336 nan 8.270 nan 0.000 0.444 101 L N 2.115 123.483 121.223 0.242 0.000 2.298 101 L HA 0.486 4.824 4.340 -0.003 0.000 0.284 101 L C -1.630 175.279 176.870 0.066 0.000 1.013 101 L CA -2.313 52.611 54.840 0.140 0.000 0.824 101 L CB 1.432 43.525 42.059 0.057 0.000 1.221 101 L HN -0.042 nan 8.230 nan 0.000 0.418 102 P HA 0.423 nan 4.420 nan 0.000 0.276 102 P C -0.811 176.325 177.300 -0.273 0.000 1.244 102 P CA -0.383 62.441 63.100 -0.459 0.000 0.801 102 P CB 1.465 32.844 31.700 -0.535 0.000 1.006 103 I N -0.698 119.688 120.570 -0.307 0.000 2.892 103 I HA 0.640 4.809 4.170 -0.003 0.000 0.306 103 I C -0.423 175.485 176.117 -0.348 0.000 1.078 103 I CA -1.450 59.697 61.300 -0.254 0.000 1.032 103 I CB 1.978 39.879 38.000 -0.165 0.000 1.229 103 I HN 0.139 nan 8.210 nan 0.000 0.435 104 V N 4.389 124.024 119.914 -0.464 0.000 2.394 104 V HA 0.411 4.529 4.120 -0.003 0.000 0.282 104 V C 0.697 176.559 176.094 -0.386 0.000 1.031 104 V CA -0.138 61.811 62.300 -0.585 0.000 0.881 104 V CB 1.383 32.488 31.823 -1.197 0.000 0.982 104 V HN 0.790 nan 8.190 nan 0.000 0.451 105 V N 4.797 124.553 119.914 -0.263 0.000 2.427 105 V HA 0.040 4.159 4.120 -0.003 0.000 0.248 105 V C 0.932 176.974 176.094 -0.088 0.000 1.051 105 V CA 2.259 64.474 62.300 -0.142 0.000 1.048 105 V CB -1.130 30.631 31.823 -0.104 0.000 0.666 105 V HN 1.183 nan 8.190 nan 0.000 0.456 106 D N -3.257 117.090 120.400 -0.088 0.000 3.435 106 D HA 0.341 4.979 4.640 -0.003 0.000 0.352 106 D C 0.818 177.191 176.300 0.122 0.000 1.460 106 D CA 0.094 54.109 54.000 0.026 0.000 0.935 106 D CB 0.571 41.389 40.800 0.029 0.000 1.468 106 D HN -0.041 nan 8.370 nan 0.000 0.573 107 A N -0.098 122.833 122.820 0.185 0.000 2.076 107 A HA -0.064 4.254 4.320 -0.003 0.000 0.220 107 A C 1.964 179.673 177.584 0.208 0.000 1.160 107 A CA 2.726 54.917 52.037 0.257 0.000 0.653 107 A CB -1.295 17.789 19.000 0.139 0.000 0.801 107 A HN 0.719 nan 8.150 nan 0.000 0.455 108 S N -1.436 114.327 115.700 0.105 0.000 2.400 108 S HA 0.174 4.642 4.470 -0.003 0.000 0.232 108 S C 1.699 176.337 174.600 0.064 0.000 1.025 108 S CA 1.482 59.721 58.200 0.065 0.000 0.993 108 S CB -0.806 62.406 63.200 0.019 0.000 0.808 108 S HN 2.000 nan 8.310 nan 0.000 0.478 109 G N 0.867 109.675 108.800 0.014 0.000 2.157 109 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.248 109 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.248 109 G C -0.498 174.302 174.900 -0.166 0.000 0.979 109 G CA -0.000 45.036 45.100 -0.106 0.000 0.650 109 G HN 0.544 nan 8.290 nan 0.000 0.529 110 D N 1.222 121.545 120.400 -0.128 0.000 2.472 110 D HA 0.444 5.082 4.640 -0.003 0.000 0.248 110 D C 1.133 177.319 176.300 -0.190 0.000 1.174 110 D CA 1.376 55.302 54.000 -0.124 0.000 0.883 110 D CB 0.829 41.579 40.800 -0.083 0.000 1.149 110 D HN 0.516 nan 8.370 nan 0.000 0.488 111 G N 0.436 109.127 108.800 -0.182 0.000 2.477 111 G HA2 0.669 4.627 3.960 -0.003 0.000 0.304 111 G HA3 0.669 4.627 3.960 -0.003 0.000 0.304 111 G C -0.688 174.087 174.900 -0.208 0.000 1.175 111 G CA -0.015 44.944 45.100 -0.235 0.000 0.907 111 G HN 0.619 nan 8.290 nan 0.000 0.509 112 A N -0.450 122.206 122.820 -0.274 0.000 2.493 112 A HA 0.651 4.969 4.320 -0.003 0.000 0.300 112 A C -1.259 176.105 177.584 -0.367 0.000 1.152 112 A CA -0.575 51.333 52.037 -0.215 0.000 0.643 112 A CB 0.245 19.183 19.000 -0.104 0.000 1.316 112 A HN 0.667 nan 8.150 nan 0.000 0.469 113 Y N -0.863 119.407 120.300 -0.051 0.000 2.612 113 Y HA 0.535 5.084 4.550 -0.002 0.000 0.250 113 Y C 0.128 176.003 175.900 -0.042 0.000 1.175 113 Y CA 0.022 58.094 58.100 -0.046 0.000 1.205 113 Y CB 1.481 39.918 38.460 -0.038 0.000 1.201 113 Y HN 0.370 nan 8.280 nan 0.000 0.532 114 V N -0.324 119.622 119.914 0.054 0.000 2.851 114 V HA 0.298 4.416 4.120 -0.003 0.000 0.307 114 V C -1.132 174.965 176.094 0.005 0.000 1.129 114 V CA -1.066 61.256 62.300 0.038 0.000 0.932 114 V CB 2.009 33.860 31.823 0.047 0.000 1.024 114 V HN 0.145 nan 8.190 nan 0.000 0.426 115 c N 5.567 124.173 118.600 0.009 0.000 2.206 115 c HA 0.278 4.847 4.570 -0.003 0.000 0.324 115 c C 1.611 175.723 174.090 0.036 0.000 1.120 115 c CA -0.902 55.436 56.329 0.015 0.000 1.546 115 c CB -0.263 42.261 42.510 0.023 0.000 2.023 115 c HN 1.042 nan 8.230 nan 0.000 0.448 116 K N 1.898 122.316 120.400 0.029 0.000 2.211 116 K HA -0.142 4.177 4.320 -0.003 0.000 0.203 116 K C 1.271 177.914 176.600 0.073 0.000 1.050 116 K CA 1.927 58.238 56.287 0.040 0.000 0.945 116 K CB -0.037 32.477 32.500 0.022 0.000 0.732 116 K HN 0.700 nan 8.250 nan 0.000 0.451 117 D N 1.723 122.175 120.400 0.087 0.000 2.144 117 D HA -0.143 4.495 4.640 -0.003 0.000 0.199 117 D C 2.026 178.517 176.300 0.318 0.000 0.984 117 D CA 1.025 55.113 54.000 0.146 0.000 0.834 117 D CB -0.472 40.367 40.800 0.065 0.000 0.955 117 D HN 0.188 nan 8.370 nan 0.000 0.465 118 V N 1.485 121.565 119.914 0.276 0.000 2.453 118 V HA -0.092 4.027 4.120 -0.003 0.000 0.247 118 V C 2.858 179.032 176.094 0.134 0.000 1.048 118 V CA 1.467 63.907 62.300 0.233 0.000 1.049 118 V CB -0.784 31.104 31.823 0.109 0.000 0.672 118 V HN 0.343 nan 8.190 nan 0.000 0.457 119 A N -0.094 122.785 122.820 0.098 0.000 2.067 119 A HA 0.079 4.397 4.320 -0.003 0.000 0.219 119 A C 2.098 179.735 177.584 0.089 0.000 1.158 119 A CA 1.653 53.730 52.037 0.066 0.000 0.661 119 A CB -0.361 18.664 19.000 0.041 0.000 0.801 119 A HN 0.582 nan 8.150 nan 0.000 0.452 120 A N -2.095 120.801 122.820 0.127 0.000 2.387 120 A HA 0.382 4.700 4.320 -0.003 0.000 0.234 120 A C 0.491 178.162 177.584 0.144 0.000 1.253 120 A CA -0.578 51.526 52.037 0.113 0.000 0.894 120 A CB -0.523 18.532 19.000 0.091 0.000 0.963 120 A HN 0.475 nan 8.150 nan 0.000 0.508 121 Y N 1.656 121.992 120.300 0.060 0.000 2.904 121 Y HA 0.106 4.654 4.550 -0.003 0.000 0.336 121 Y C -1.726 174.159 175.900 -0.025 0.000 1.263 121 Y CA -0.463 57.639 58.100 0.003 0.000 1.547 121 Y CB 0.833 39.200 38.460 -0.155 0.000 1.272 121 Y HN 0.157 nan 8.280 nan 0.000 0.596 122 P HA 0.130 nan 4.420 nan 0.000 0.259 122 P C -0.316 176.805 177.300 -0.297 0.000 1.530 122 P CA 0.319 62.804 63.100 -1.025 0.000 1.022 122 P CB 0.601 31.715 31.700 -0.975 0.000 1.514 123 D N 0.179 120.523 120.400 -0.093 0.000 2.454 123 D HA 0.087 4.725 4.640 -0.003 0.000 0.247 123 D C 1.160 177.505 176.300 0.074 0.000 1.143 123 D CA 0.367 54.365 54.000 -0.004 0.000 0.972 123 D CB -0.358 40.436 40.800 -0.010 0.000 1.070 123 D HN 0.056 nan 8.370 nan 0.000 0.433 124 A N 0.000 122.881 122.820 0.102 0.000 2.254 124 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 124 A CA 0.000 52.086 52.037 0.081 0.000 0.836 124 A CB 0.000 19.042 19.000 0.071 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486