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 1vqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYIDLGNE YPVLVKLTLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 I N 3.706 124.315 120.570 0.064 0.000 2.416 2 I HA 0.063 nan 4.170 nan 0.000 0.288 2 I C -1.278 174.876 176.117 0.063 0.000 1.051 2 I CA -0.184 61.156 61.300 0.066 0.000 1.375 2 I CB 0.507 38.557 38.000 0.083 0.000 1.407 2 I HN 0.358 8.615 8.210 0.078 0.000 0.516 3 K N 6.906 127.340 120.400 0.057 0.000 2.248 3 K HA 0.304 nan 4.320 nan 0.000 0.281 3 K C -1.595 175.050 176.600 0.075 0.000 1.054 3 K CA -0.330 55.993 56.287 0.060 0.000 0.903 3 K CB 0.865 33.394 32.500 0.048 0.000 1.077 3 K HN 0.064 8.345 8.250 0.053 0.000 0.474 4 V N 6.561 126.530 119.914 0.093 0.000 2.604 4 V HA 0.688 nan 4.120 nan 0.000 0.305 4 V C -2.112 174.076 176.094 0.157 0.000 1.043 4 V CA -1.456 60.905 62.300 0.101 0.000 0.888 4 V CB 2.885 34.736 31.823 0.047 0.000 0.995 4 V HN 0.544 8.795 8.190 0.101 0.000 0.429 5 E N 5.361 125.662 120.200 0.169 0.000 2.234 5 E HA 0.753 nan 4.350 nan 0.000 0.266 5 E C -1.766 174.964 176.600 0.217 0.000 0.877 5 E CA -2.051 54.469 56.400 0.200 0.000 0.758 5 E CB 3.990 33.785 29.700 0.158 0.000 1.170 5 E HN 0.900 9.360 8.360 0.167 0.000 0.415 6 I N 6.957 127.671 120.570 0.241 0.000 2.304 6 I HA 0.340 nan 4.170 nan 0.000 0.291 6 I C -0.601 175.632 176.117 0.192 0.000 1.018 6 I CA -2.029 59.389 61.300 0.195 0.000 1.260 6 I CB -0.597 37.532 38.000 0.214 0.000 1.390 6 I HN 0.513 8.915 8.210 0.321 0.000 0.475 7 K N 7.988 128.507 120.400 0.198 0.000 2.138 7 K HA 0.220 nan 4.320 nan 0.000 0.251 7 K C -0.501 176.170 176.600 0.119 0.000 1.015 7 K CA -2.369 54.013 56.287 0.159 0.000 0.917 7 K CB -1.197 31.423 32.500 0.199 0.000 1.021 7 K HN 0.225 8.986 8.250 0.231 -0.373 0.485 8 P HA -0.171 nan 4.420 nan 0.000 0.217 8 P C 1.315 178.653 177.300 0.063 0.000 1.148 8 P CA 2.712 65.852 63.100 0.068 0.000 0.828 8 P CB 0.101 31.830 31.700 0.049 0.000 0.783 9 S N -5.659 110.083 115.700 0.070 0.000 2.555 9 S HA -0.143 nan 4.470 nan 0.000 0.230 9 S C 1.002 175.636 174.600 0.057 0.000 0.978 9 S CA 1.812 60.047 58.200 0.059 0.000 0.934 9 S CB -0.612 62.628 63.200 0.067 0.000 0.766 9 S HN -0.025 8.310 8.310 0.082 0.024 0.533 10 Q N -0.098 119.746 119.800 0.074 0.000 2.198 10 Q HA 0.227 nan 4.340 nan 0.000 0.209 10 Q C -0.136 175.907 176.000 0.071 0.000 0.848 10 Q CA -0.567 55.275 55.803 0.065 0.000 0.974 10 Q CB 0.413 29.195 28.738 0.073 0.000 1.115 10 Q HN -0.439 7.694 8.270 0.090 0.191 0.494 11 A N -1.006 121.853 122.820 0.064 0.000 2.239 11 A HA -0.101 nan 4.320 nan 0.000 0.209 11 A C -0.247 177.357 177.584 0.033 0.000 1.171 11 A CA 1.277 53.353 52.037 0.064 0.000 0.768 11 A CB 0.149 19.180 19.000 0.051 0.000 0.790 11 A HN -0.637 7.475 8.150 0.055 0.071 0.478 12 Q N -2.906 116.899 119.800 0.008 0.000 2.297 12 Q HA 0.246 nan 4.340 nan 0.000 0.268 12 Q C -1.615 174.396 176.000 0.019 0.000 1.045 12 Q CA -1.102 54.661 55.803 -0.067 0.000 0.861 12 Q CB 3.189 31.855 28.738 -0.121 0.000 1.344 12 Q HN -0.355 7.860 8.270 0.019 0.066 0.452 13 F N -3.513 116.435 119.950 -0.004 0.000 2.523 13 F HA 0.781 nan 4.527 nan 0.000 0.329 13 F C -0.641 175.154 175.800 -0.007 0.000 1.061 13 F CA -3.090 54.906 58.000 -0.008 0.000 0.967 13 F CB 1.817 40.806 39.000 -0.019 0.000 1.218 13 F HN -0.084 7.906 8.300 -0.516 0.000 0.480 14 T N -2.946 111.798 114.554 0.318 0.000 2.950 14 T HA 0.315 nan 4.350 nan 0.000 0.288 14 T C -1.385 173.477 174.700 0.271 0.000 1.035 14 T CA -1.505 60.730 62.100 0.225 0.000 1.028 14 T CB 2.512 71.441 68.868 0.103 0.000 1.109 14 T HN 0.497 8.901 8.240 0.274 0.000 0.514 15 T N 2.232 116.897 114.554 0.186 0.000 2.841 15 T HA 0.634 nan 4.350 nan 0.000 0.285 15 T C -1.101 173.640 174.700 0.068 0.000 0.991 15 T CA -0.374 61.801 62.100 0.125 0.000 0.966 15 T CB 1.003 69.956 68.868 0.141 0.000 0.962 15 T HN 0.010 8.335 8.240 0.142 0.000 0.438 16 R N 5.217 125.752 120.500 0.058 0.000 2.732 16 R HA 0.497 nan 4.340 nan 0.000 0.278 16 R C -1.320 174.990 176.300 0.017 0.000 0.976 16 R CA -1.633 54.496 56.100 0.048 0.000 0.963 16 R CB 2.612 32.961 30.300 0.082 0.000 1.150 16 R HN 0.650 8.958 8.270 0.063 0.000 0.478 17 S N 0.157 115.807 115.700 -0.085 0.000 2.661 17 S HA 0.701 nan 4.470 nan 0.000 0.285 17 S C -0.909 173.367 174.600 -0.540 0.000 1.138 17 S CA -1.277 56.721 58.200 -0.337 0.000 0.855 17 S CB 3.080 66.146 63.200 -0.224 0.000 1.136 17 S HN 0.147 8.425 8.310 -0.053 0.000 0.484 18 G N -0.846 107.353 108.800 -1.001 0.000 2.325 18 G HA2 -0.008 nan 3.960 nan 0.000 0.295 18 G HA3 -0.008 nan 3.960 nan 0.000 0.295 18 G C -3.674 170.876 174.900 -0.584 0.000 1.274 18 G CA 0.546 45.236 45.100 -0.683 0.000 0.857 18 G HN -0.291 7.321 8.290 -1.130 0.000 0.499 19 V N -0.836 119.016 119.914 -0.103 0.000 2.531 19 V HA 0.561 nan 4.120 nan 0.000 0.301 19 V C -0.426 175.790 176.094 0.205 0.000 1.034 19 V CA -1.714 60.619 62.300 0.054 0.000 0.865 19 V CB 2.764 34.590 31.823 0.005 0.000 0.995 19 V HN 0.120 8.306 8.190 -0.006 0.000 0.424 20 S N 9.401 125.236 115.700 0.225 0.000 2.587 20 S HA 0.085 nan 4.470 nan 0.000 0.260 20 S C 1.521 176.165 174.600 0.074 0.000 1.353 20 S CA -0.082 58.201 58.200 0.139 0.000 0.995 20 S CB 0.965 64.221 63.200 0.094 0.000 0.912 20 S HN 0.539 8.988 8.310 0.232 0.000 0.568 21 R N 1.417 121.943 120.500 0.043 0.000 2.133 21 R HA -0.152 nan 4.340 nan 0.000 0.247 21 R C 0.980 177.293 176.300 0.022 0.000 1.151 21 R CA 2.400 58.515 56.100 0.026 0.000 0.971 21 R CB -0.853 29.454 30.300 0.012 0.000 0.866 21 R HN 0.720 9.008 8.270 0.032 0.000 0.447 22 Q N -2.237 117.576 119.800 0.022 0.000 2.206 22 Q HA 0.121 nan 4.340 nan 0.000 0.265 22 Q C 0.421 176.432 176.000 0.019 0.000 0.866 22 Q CA -1.208 54.605 55.803 0.017 0.000 1.073 22 Q CB -0.100 28.645 28.738 0.011 0.000 1.165 22 Q HN -0.394 7.870 8.270 0.025 0.022 0.465 23 G N -0.188 108.628 108.800 0.026 0.000 2.232 23 G HA2 -0.464 nan 3.960 nan 0.000 0.226 23 G HA3 -0.464 nan 3.960 nan 0.000 0.226 23 G C -0.443 174.473 174.900 0.027 0.000 0.996 23 G CA -0.445 44.668 45.100 0.022 0.000 0.626 23 G HN -0.051 8.200 8.290 0.033 0.059 0.509 24 K N 3.558 123.982 120.400 0.040 0.000 2.379 24 K HA 0.312 nan 4.320 nan 0.000 0.284 24 K C -2.101 174.539 176.600 0.066 0.000 1.044 24 K CA -2.264 54.051 56.287 0.046 0.000 0.974 24 K CB 0.559 33.089 32.500 0.050 0.000 0.962 24 K HN -0.501 7.773 8.250 0.041 0.000 0.474 25 P HA 0.126 nan 4.420 nan 0.000 0.271 25 P C -1.637 175.700 177.300 0.061 0.000 1.218 25 P CA 0.458 63.552 63.100 -0.010 0.000 0.780 25 P CB 0.114 31.788 31.700 -0.043 0.000 0.901 26 Y N 0.739 121.031 120.300 -0.014 0.000 2.581 26 Y HA 0.333 nan 4.550 nan 0.000 0.345 26 Y C -2.213 173.674 175.900 -0.021 0.000 1.036 26 Y CA -2.311 55.777 58.100 -0.020 0.000 1.042 26 Y CB 2.582 41.030 38.460 -0.021 0.000 1.289 26 Y HN 0.423 8.489 8.280 -0.356 0.000 0.471 27 S N 0.162 115.953 115.700 0.151 0.000 2.571 27 S HA 0.678 nan 4.470 nan 0.000 0.284 27 S C -1.703 172.974 174.600 0.128 0.000 1.128 27 S CA -0.260 57.986 58.200 0.078 0.000 0.970 27 S CB 2.168 65.368 63.200 0.000 0.000 1.039 27 S HN 0.135 8.559 8.310 0.190 0.000 0.485 28 L N 5.109 126.406 121.223 0.123 0.000 2.356 28 L HA 0.322 nan 4.340 nan 0.000 0.277 28 L C -1.728 175.124 176.870 -0.030 0.000 0.996 28 L CA -0.869 53.998 54.840 0.045 0.000 0.822 28 L CB 2.720 44.826 42.059 0.078 0.000 1.256 28 L HN 0.853 9.160 8.230 0.127 0.000 0.413 29 N N 4.510 123.122 118.700 -0.146 0.000 2.426 29 N HA 0.325 nan 4.740 nan 0.000 0.275 29 N C -1.550 173.880 175.510 -0.133 0.000 1.019 29 N CA 0.029 52.930 53.050 -0.249 0.000 0.941 29 N CB 1.441 39.481 38.487 -0.746 0.000 1.123 29 N HN 0.502 8.781 8.380 -0.168 0.000 0.486 30 E N 3.059 123.257 120.200 -0.003 0.000 2.222 30 E HA 0.574 nan 4.350 nan 0.000 0.267 30 E C -2.387 174.266 176.600 0.088 0.000 0.884 30 E CA -1.294 55.122 56.400 0.027 0.000 0.764 30 E CB 3.770 33.488 29.700 0.031 0.000 1.169 30 E HN 0.698 9.099 8.360 0.069 0.000 0.413 31 Q N 3.324 123.165 119.800 0.067 0.000 2.397 31 Q HA 0.647 nan 4.340 nan 0.000 0.275 31 Q C -2.083 173.936 176.000 0.031 0.000 1.090 31 Q CA -1.324 54.532 55.803 0.088 0.000 0.809 31 Q CB 4.084 32.902 28.738 0.134 0.000 1.362 31 Q HN 0.574 8.759 8.270 0.039 0.108 0.431 32 L N 2.218 123.445 121.223 0.006 0.000 2.375 32 L HA 0.725 nan 4.340 nan 0.000 0.268 32 L C -0.759 176.065 176.870 -0.078 0.000 1.058 32 L CA -1.005 53.799 54.840 -0.060 0.000 0.803 32 L CB 2.044 44.048 42.059 -0.092 0.000 1.212 32 L HN 0.372 8.617 8.230 0.025 0.000 0.451 33 C N -2.534 116.675 119.300 -0.151 0.000 3.332 33 C HA 0.648 nan 4.460 nan 0.000 0.329 33 C C -2.332 172.508 174.990 -0.250 0.000 1.434 33 C CA -2.356 56.588 59.018 -0.124 0.000 1.314 33 C CB 2.982 30.681 27.740 -0.068 0.000 1.664 33 C HN 0.260 8.380 8.230 -0.183 0.000 0.457 34 Y N -1.863 118.452 120.300 0.024 0.000 2.352 34 Y HA 0.752 nan 4.550 nan 0.000 0.339 34 Y C -1.210 174.709 175.900 0.032 0.000 0.992 34 Y CA -1.287 56.832 58.100 0.032 0.000 1.100 34 Y CB 2.896 41.383 38.460 0.044 0.000 1.192 34 Y HN 0.267 8.657 8.280 0.184 0.000 0.458 35 I N 2.565 123.246 120.570 0.185 0.000 2.498 35 I HA 0.308 nan 4.170 nan 0.000 0.290 35 I C -1.946 174.244 176.117 0.121 0.000 1.032 35 I CA -1.367 60.004 61.300 0.118 0.000 1.073 35 I CB 3.604 41.643 38.000 0.065 0.000 1.251 35 I HN 0.542 8.868 8.210 0.193 0.000 0.426 36 D N 7.348 127.805 120.400 0.095 0.000 2.352 36 D HA 0.111 nan 4.640 nan 0.000 0.245 36 D C -0.514 175.820 176.300 0.057 0.000 1.224 36 D CA -0.377 53.667 54.000 0.074 0.000 0.879 36 D CB 0.210 41.042 40.800 0.053 0.000 1.057 36 D HN -0.102 8.321 8.370 0.088 0.000 0.491 37 L N 4.443 125.699 121.223 0.056 0.000 2.791 37 L HA 0.177 nan 4.340 nan 0.000 0.239 37 L C 0.737 177.624 176.870 0.028 0.000 1.203 37 L CA -0.627 54.238 54.840 0.043 0.000 1.002 37 L CB -0.324 41.763 42.059 0.047 0.000 1.295 37 L HN 0.067 8.337 8.230 0.067 0.000 0.504 38 G N -1.120 107.691 108.800 0.019 0.000 2.143 38 G HA2 -0.445 nan 3.960 nan 0.000 0.249 38 G HA3 -0.445 nan 3.960 nan 0.000 0.249 38 G C -0.542 174.353 174.900 -0.009 0.000 0.981 38 G CA 0.342 45.443 45.100 0.001 0.000 0.665 38 G HN 0.051 8.564 8.290 0.024 -0.208 0.528 39 N N -0.546 118.154 118.700 -0.001 0.000 2.431 39 N HA 0.053 nan 4.740 nan 0.000 0.289 39 N C 0.026 175.499 175.510 -0.062 0.000 1.277 39 N CA -0.488 52.556 53.050 -0.010 0.000 0.972 39 N CB 0.951 39.452 38.487 0.024 0.000 1.143 39 N HN -0.283 8.056 8.380 0.017 0.050 0.578 40 E N -1.377 118.766 120.200 -0.095 0.000 2.153 40 E HA -0.141 nan 4.350 nan 0.000 0.194 40 E C -0.999 175.265 176.600 -0.559 0.000 0.988 40 E CA 2.036 58.267 56.400 -0.282 0.000 0.811 40 E CB 0.186 29.743 29.700 -0.238 0.000 0.746 40 E HN 0.391 8.725 8.360 -0.043 0.000 0.466 41 Y N -2.696 117.609 120.300 0.008 0.000 2.545 41 Y HA 0.227 nan 4.550 nan 0.000 0.348 41 Y C -2.425 173.490 175.900 0.025 0.000 1.002 41 Y CA -3.361 54.739 58.100 -0.001 0.000 1.039 41 Y CB 0.649 39.103 38.460 -0.010 0.000 1.271 41 Y HN -0.732 7.572 8.280 0.041 0.000 0.467 42 P HA -0.061 nan 4.420 nan 0.000 0.267 42 P C -1.505 175.967 177.300 0.288 0.000 1.201 42 P CA -0.069 63.146 63.100 0.190 0.000 0.775 42 P CB 0.150 31.949 31.700 0.165 0.000 0.854 43 V N -2.171 117.896 119.914 0.254 0.000 2.732 43 V HA 0.384 nan 4.120 nan 0.000 0.310 43 V C -0.757 175.420 176.094 0.139 0.000 1.053 43 V CA -2.622 59.805 62.300 0.212 0.000 0.957 43 V CB 2.134 34.025 31.823 0.113 0.000 1.018 43 V HN 0.381 8.689 8.190 0.197 0.000 0.452 44 L N 2.697 123.918 121.223 -0.004 0.000 2.367 44 L HA 0.429 nan 4.340 nan 0.000 0.275 44 L C -0.484 176.305 176.870 -0.135 0.000 1.129 44 L CA 0.671 55.357 54.840 -0.257 0.000 0.839 44 L CB 0.261 42.173 42.059 -0.245 0.000 1.133 44 L HN 0.056 8.324 8.230 0.064 0.000 0.453 45 V N 8.027 127.849 119.914 -0.154 0.000 2.709 45 V HA 0.300 nan 4.120 nan 0.000 0.308 45 V C -1.505 174.539 176.094 -0.085 0.000 1.062 45 V CA -1.215 61.035 62.300 -0.084 0.000 0.901 45 V CB 3.744 35.535 31.823 -0.053 0.000 1.003 45 V HN 0.567 8.615 8.190 -0.237 0.000 0.425 46 K N 4.931 125.298 120.400 -0.056 0.000 2.234 46 K HA 0.537 nan 4.320 nan 0.000 0.282 46 K C -0.613 175.967 176.600 -0.033 0.000 1.039 46 K CA -0.203 56.059 56.287 -0.041 0.000 0.928 46 K CB 0.542 33.027 32.500 -0.026 0.000 1.039 46 K HN 0.166 8.388 8.250 -0.045 0.000 0.470 47 L N 5.171 126.381 121.223 -0.021 0.000 2.322 47 L HA 0.300 nan 4.340 nan 0.000 0.279 47 L C -0.577 176.289 176.870 -0.006 0.000 1.036 47 L CA -0.867 53.967 54.840 -0.011 0.000 0.807 47 L CB 2.160 44.231 42.059 0.020 0.000 1.226 47 L HN 0.867 9.087 8.230 -0.016 0.000 0.433 48 T N 4.183 118.726 114.554 -0.020 0.000 2.770 48 T HA 0.442 nan 4.350 nan 0.000 0.283 48 T C -0.466 174.204 174.700 -0.051 0.000 0.988 48 T CA -0.412 61.666 62.100 -0.038 0.000 0.957 48 T CB 0.281 69.123 68.868 -0.043 0.000 0.930 48 T HN 0.243 8.469 8.240 -0.024 0.000 0.443 49 L N 5.525 126.691 121.223 -0.095 0.000 2.453 49 L HA 0.168 nan 4.340 nan 0.000 0.261 49 L C -0.100 176.691 176.870 -0.132 0.000 1.179 49 L CA -0.249 54.512 54.840 -0.133 0.000 0.813 49 L CB 0.645 42.556 42.059 -0.247 0.000 1.110 49 L HN 0.709 8.868 8.230 -0.118 0.000 0.466 50 D N 0.219 120.545 120.400 -0.124 0.000 2.354 50 D HA 0.047 nan 4.640 nan 0.000 0.247 50 D C -0.399 175.828 176.300 -0.122 0.000 1.138 50 D CA -0.206 53.733 54.000 -0.102 0.000 0.958 50 D CB 1.219 41.972 40.800 -0.078 0.000 1.144 50 D HN -0.418 8.086 8.370 -0.130 -0.211 0.458 51 E N 0.475 120.620 120.200 -0.092 0.000 2.465 51 E HA -0.289 nan 4.350 nan 0.000 0.260 51 E C 0.869 177.416 176.600 -0.088 0.000 0.980 51 E CA 1.640 57.988 56.400 -0.087 0.000 0.927 51 E CB 0.290 29.957 29.700 -0.055 0.000 0.934 51 E HN 0.307 8.623 8.360 -0.074 0.000 0.459 52 G N 4.758 113.501 108.800 -0.095 0.000 2.155 52 G HA2 -0.531 nan 3.960 nan 0.000 0.257 52 G HA3 -0.531 nan 3.960 nan 0.000 0.257 52 G C -0.552 174.292 174.900 -0.094 0.000 0.983 52 G CA 0.099 45.152 45.100 -0.078 0.000 0.676 52 G HN 0.569 8.795 8.290 -0.106 0.000 0.528 53 Q N 0.383 120.097 119.800 -0.143 0.000 2.257 53 Q HA 0.274 nan 4.340 nan 0.000 0.255 53 Q C -1.700 174.190 176.000 -0.184 0.000 0.920 53 Q CA -2.904 52.797 55.803 -0.170 0.000 0.927 53 Q CB 1.388 29.995 28.738 -0.218 0.000 1.229 53 Q HN -0.461 7.660 8.270 -0.168 0.048 0.433 54 P HA 0.048 nan 4.420 nan 0.000 0.273 54 P C -1.957 175.285 177.300 -0.096 0.000 1.250 54 P CA -0.248 62.839 63.100 -0.022 0.000 0.793 54 P CB 0.832 32.534 31.700 0.004 0.000 1.011 55 A N -1.168 121.726 122.820 0.124 0.000 2.462 55 A HA -0.082 nan 4.320 nan 0.000 0.243 55 A C -0.026 177.531 177.584 -0.045 0.000 1.076 55 A CA 0.088 52.179 52.037 0.089 0.000 0.773 55 A CB 0.394 19.534 19.000 0.233 0.000 1.010 55 A HN -0.058 8.269 8.150 0.295 0.000 0.493 56 Y N 0.293 120.597 120.300 0.006 0.000 2.610 56 Y HA -0.294 nan 4.550 nan 0.000 0.332 56 Y C 0.168 176.116 175.900 0.080 0.000 1.201 56 Y CA 1.266 59.350 58.100 -0.026 0.000 1.465 56 Y CB 0.546 38.830 38.460 -0.293 0.000 1.283 56 Y HN -0.308 8.196 8.280 -0.061 -0.261 0.563 57 A N 5.133 128.147 122.820 0.324 0.000 2.366 57 A HA 0.136 nan 4.320 nan 0.000 0.249 57 A C -2.544 175.222 177.584 0.304 0.000 1.084 57 A CA -1.577 50.611 52.037 0.252 0.000 0.794 57 A CB -1.047 18.072 19.000 0.198 0.000 1.034 57 A HN 0.243 8.607 8.150 0.357 0.000 0.491 58 P HA -0.179 nan 4.420 nan 0.000 0.264 58 P C -1.432 175.967 177.300 0.164 0.000 1.183 58 P CA 0.618 63.829 63.100 0.186 0.000 0.763 58 P CB 0.028 31.796 31.700 0.114 0.000 0.807 59 G N 1.010 109.905 108.800 0.159 0.000 2.356 59 G HA2 -0.123 nan 3.960 nan 0.000 0.288 59 G HA3 -0.123 nan 3.960 nan 0.000 0.288 59 G C -3.155 171.720 174.900 -0.042 0.000 1.302 59 G CA -0.340 44.757 45.100 -0.004 0.000 0.887 59 G HN -0.041 8.375 8.290 0.211 0.000 0.521 60 L N -0.029 121.061 121.223 -0.223 0.000 2.309 60 L HA 0.781 nan 4.340 nan 0.000 0.282 60 L C -0.972 175.652 176.870 -0.410 0.000 1.036 60 L CA -0.318 54.425 54.840 -0.162 0.000 0.806 60 L CB 1.331 43.339 42.059 -0.085 0.000 1.220 60 L HN 0.055 8.137 8.230 -0.247 0.000 0.429 61 Y N 0.875 121.164 120.300 -0.019 0.000 2.588 61 Y HA 0.632 nan 4.550 nan 0.000 0.343 61 Y C -1.801 174.083 175.900 -0.025 0.000 1.065 61 Y CA -1.227 56.849 58.100 -0.041 0.000 1.038 61 Y CB 4.457 42.841 38.460 -0.126 0.000 1.297 61 Y HN 0.712 9.069 8.280 0.128 0.000 0.467 62 T N -0.091 114.559 114.554 0.160 0.000 2.883 62 T HA 0.626 nan 4.350 nan 0.000 0.284 62 T C -1.869 172.894 174.700 0.105 0.000 1.041 62 T CA -2.469 59.697 62.100 0.109 0.000 1.007 62 T CB 3.013 71.934 68.868 0.088 0.000 1.220 62 T HN 0.460 8.808 8.240 0.179 0.000 0.552 63 V N 2.345 122.318 119.914 0.099 0.000 2.432 63 V HA 0.333 nan 4.120 nan 0.000 0.275 63 V C -0.501 175.682 176.094 0.149 0.000 1.043 63 V CA -0.706 61.647 62.300 0.088 0.000 0.925 63 V CB -0.050 31.823 31.823 0.083 0.000 0.985 63 V HN 0.369 8.621 8.190 0.103 0.000 0.466 64 H N 6.861 125.951 119.070 0.034 0.000 2.629 64 H HA 0.101 nan 4.556 nan 0.000 0.357 64 H C 1.361 176.749 175.328 0.101 0.000 1.121 64 H CA -0.087 55.999 56.048 0.064 0.000 1.406 64 H CB 3.168 32.956 29.762 0.043 0.000 1.456 64 H HN 0.348 8.623 8.280 0.170 0.107 0.579 65 L N 4.557 125.556 121.223 -0.373 0.000 2.129 65 L HA -0.298 nan 4.340 nan 0.000 0.212 65 L C 1.455 178.352 176.870 0.046 0.000 1.087 65 L CA 2.554 57.354 54.840 -0.066 0.000 0.757 65 L CB -0.042 41.899 42.059 -0.198 0.000 0.896 65 L HN 0.651 8.421 8.230 -0.766 0.000 0.434 66 S N -1.597 114.090 115.700 -0.022 0.000 2.547 66 S HA -0.227 nan 4.470 nan 0.000 0.235 66 S C 2.082 176.687 174.600 0.008 0.000 0.980 66 S CA 2.339 60.601 58.200 0.104 0.000 0.941 66 S CB -0.721 62.630 63.200 0.253 0.000 0.763 66 S HN -0.429 7.734 8.310 -0.202 0.026 0.532 67 S N 3.367 118.976 115.700 -0.153 0.000 2.474 67 S HA -0.169 nan 4.470 nan 0.000 0.235 67 S C -0.598 173.697 174.600 -0.509 0.000 0.997 67 S CA 3.157 61.097 58.200 -0.433 0.000 0.949 67 S CB 0.316 63.035 63.200 -0.801 0.000 0.766 67 S HN -0.381 7.792 8.310 -0.118 0.065 0.517 68 F N -0.082 119.872 119.950 0.006 0.000 2.507 68 F HA 0.473 nan 4.527 nan 0.000 0.327 68 F C -1.009 174.791 175.800 0.001 0.000 1.068 68 F CA -1.232 56.768 58.000 0.001 0.000 0.965 68 F CB 2.794 41.790 39.000 -0.007 0.000 1.192 68 F HN -0.657 7.616 8.300 0.045 0.054 0.476 69 K N -1.769 118.743 120.400 0.187 0.000 2.536 69 K HA 0.429 nan 4.320 nan 0.000 0.269 69 K C -2.142 174.510 176.600 0.086 0.000 0.965 69 K CA -1.364 54.984 56.287 0.102 0.000 0.860 69 K CB 3.500 36.033 32.500 0.055 0.000 1.423 69 K HN 0.557 8.938 8.250 0.219 0.000 0.438 70 V N 1.814 121.760 119.914 0.053 0.000 2.488 70 V HA 0.335 nan 4.120 nan 0.000 0.277 70 V C 0.315 176.427 176.094 0.029 0.000 1.046 70 V CA -0.134 62.191 62.300 0.042 0.000 0.986 70 V CB -0.941 30.898 31.823 0.025 0.000 0.989 70 V HN 0.338 8.554 8.190 0.044 0.000 0.475 71 G N 5.776 114.601 108.800 0.042 0.000 2.621 71 G HA2 0.366 nan 3.960 nan 0.000 0.271 71 G HA3 0.366 nan 3.960 nan 0.000 0.271 71 G C 0.402 175.278 174.900 -0.040 0.000 1.236 71 G CA -0.855 44.258 45.100 0.021 0.000 0.958 71 G HN 0.237 8.564 8.290 0.062 0.000 0.512 72 Q N -0.750 118.954 119.800 -0.160 0.000 2.488 72 Q HA -0.185 nan 4.340 nan 0.000 0.211 72 Q C 0.582 176.316 176.000 -0.443 0.000 0.967 72 Q CA 2.556 58.160 55.803 -0.332 0.000 0.926 72 Q CB -0.269 28.182 28.738 -0.479 0.000 0.992 72 Q HN 0.663 8.845 8.270 -0.147 0.000 0.506 73 F N -1.448 118.505 119.950 0.004 0.000 2.641 73 F HA 0.232 nan 4.527 nan 0.000 0.302 73 F C 0.256 176.058 175.800 0.003 0.000 1.098 73 F CA -0.714 57.288 58.000 0.003 0.000 1.318 73 F CB -0.329 38.673 39.000 0.003 0.000 1.035 73 F HN -0.499 7.770 8.300 0.016 0.040 0.551 74 G N -0.397 108.470 108.800 0.111 0.000 2.179 74 G HA2 -0.368 nan 3.960 nan 0.000 0.260 74 G HA3 -0.368 nan 3.960 nan 0.000 0.260 74 G C -0.665 174.278 174.900 0.072 0.000 0.977 74 G CA 0.033 45.176 45.100 0.073 0.000 0.641 74 G HN -0.339 7.817 8.290 0.058 0.169 0.533 75 S N -0.257 115.503 115.700 0.101 0.000 2.687 75 S HA 0.170 nan 4.470 nan 0.000 0.283 75 S C -0.802 173.840 174.600 0.070 0.000 1.170 75 S CA -1.444 56.800 58.200 0.074 0.000 1.008 75 S CB 1.817 65.065 63.200 0.079 0.000 1.026 75 S HN -0.431 7.903 8.310 0.151 0.067 0.541 76 L N 1.301 122.555 121.223 0.051 0.000 2.397 76 L HA 0.278 nan 4.340 nan 0.000 0.271 76 L C -1.100 175.831 176.870 0.102 0.000 1.148 76 L CA 0.564 55.441 54.840 0.063 0.000 0.825 76 L CB 0.554 42.622 42.059 0.014 0.000 1.117 76 L HN 0.231 8.481 8.230 0.033 0.000 0.456 77 M N 4.739 124.422 119.600 0.138 0.000 2.593 77 M HA 0.276 nan 4.480 nan 0.000 0.290 77 M C -1.356 175.055 176.300 0.184 0.000 1.244 77 M CA -0.981 54.402 55.300 0.139 0.000 0.857 77 M CB 4.820 37.477 32.600 0.096 0.000 1.738 77 M HN 0.634 9.010 8.290 0.143 0.000 0.461 78 I N 1.014 121.657 120.570 0.122 0.000 2.395 78 I HA -0.074 nan 4.170 nan 0.000 0.289 78 I C -0.425 175.678 176.117 -0.022 0.000 1.023 78 I CA 0.508 61.815 61.300 0.010 0.000 1.350 78 I CB 0.886 38.861 38.000 -0.042 0.000 1.409 78 I HN 0.098 8.378 8.210 0.116 0.000 0.507 79 D N 9.185 129.548 120.400 -0.061 0.000 2.178 79 D HA -0.005 nan 4.640 nan 0.000 0.217 79 D C -0.507 175.753 176.300 -0.067 0.000 0.992 79 D CA 1.319 55.292 54.000 -0.046 0.000 0.895 79 D CB 1.373 42.151 40.800 -0.037 0.000 1.031 79 D HN 0.611 8.818 8.370 -0.100 0.103 0.453 80 R N -2.320 118.123 120.500 -0.095 0.000 2.604 80 R HA 0.203 nan 4.340 nan 0.000 0.281 80 R C -1.977 174.247 176.300 -0.128 0.000 1.020 80 R CA -1.480 54.567 56.100 -0.088 0.000 0.899 80 R CB 2.740 33.003 30.300 -0.061 0.000 1.205 80 R HN -0.563 7.640 8.270 -0.113 0.000 0.450 81 L N 3.369 124.518 121.223 -0.123 0.000 2.433 81 L HA 0.005 nan 4.340 nan 0.000 0.275 81 L C -0.699 176.120 176.870 -0.084 0.000 1.128 81 L CA 0.062 54.813 54.840 -0.147 0.000 0.875 81 L CB -0.094 41.892 42.059 -0.121 0.000 1.171 81 L HN 0.303 8.476 8.230 -0.096 0.000 0.463 82 R N 6.285 126.741 120.500 -0.074 0.000 2.445 82 R HA 0.427 nan 4.340 nan 0.000 0.308 82 R C -1.287 175.019 176.300 0.010 0.000 0.961 82 R CA -1.375 54.736 56.100 0.018 0.000 0.862 82 R CB 2.093 32.419 30.300 0.043 0.000 1.144 82 R HN 0.555 8.747 8.270 -0.130 0.000 0.447 83 L N 2.060 123.271 121.223 -0.021 0.000 2.330 83 L HA 0.943 nan 4.340 nan 0.000 0.271 83 L C -0.969 175.946 176.870 0.075 0.000 1.013 83 L CA -1.367 53.400 54.840 -0.122 0.000 0.816 83 L CB 2.111 43.758 42.059 -0.687 0.000 1.287 83 L HN 0.137 8.442 8.230 0.125 0.000 0.435 84 V N -4.388 115.631 119.914 0.175 0.000 2.876 84 V HA 0.631 nan 4.120 nan 0.000 0.312 84 V C -2.470 173.795 176.094 0.286 0.000 1.085 84 V CA -4.077 58.361 62.300 0.230 0.000 0.945 84 V CB 2.104 34.024 31.823 0.162 0.000 1.017 84 V HN 0.682 8.968 8.190 0.161 0.000 0.428 85 P HA 0.085 nan 4.420 nan 0.000 0.268 85 P C -1.290 175.979 177.300 -0.052 0.000 1.204 85 P CA -0.206 62.852 63.100 -0.069 0.000 0.768 85 P CB -0.154 31.503 31.700 -0.073 0.000 0.842 86 A N 0.000 122.745 122.820 -0.124 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 86 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 86 A HN 0.000 7.991 8.150 -0.266 0.000 0.486