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 1vqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYIDLGNE YPVLVKVTLD 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 0.046 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 3.260 123.869 120.570 0.064 0.000 2.416 2 I HA 0.119 nan 4.170 nan 0.000 0.288 2 I C -1.088 175.066 176.117 0.062 0.000 1.051 2 I CA -0.186 61.154 61.300 0.065 0.000 1.375 2 I CB 0.539 38.588 38.000 0.083 0.000 1.407 2 I HN 0.451 8.708 8.210 0.078 0.000 0.516 3 K N 7.498 127.932 120.400 0.057 0.000 2.248 3 K HA 0.454 nan 4.320 nan 0.000 0.281 3 K C -1.792 174.853 176.600 0.075 0.000 1.054 3 K CA -0.324 55.999 56.287 0.060 0.000 0.903 3 K CB 0.850 33.378 32.500 0.047 0.000 1.077 3 K HN 0.208 8.489 8.250 0.052 0.000 0.474 4 V N 6.481 126.450 119.914 0.092 0.000 2.604 4 V HA 0.695 nan 4.120 nan 0.000 0.305 4 V C -2.076 174.112 176.094 0.157 0.000 1.043 4 V CA -1.504 60.858 62.300 0.103 0.000 0.888 4 V CB 2.860 34.716 31.823 0.054 0.000 0.995 4 V HN 0.580 8.829 8.190 0.098 0.000 0.429 5 E N 5.287 125.590 120.200 0.171 0.000 2.234 5 E HA 0.757 nan 4.350 nan 0.000 0.266 5 E C -1.740 174.991 176.600 0.219 0.000 0.877 5 E CA -2.034 54.486 56.400 0.200 0.000 0.758 5 E CB 3.939 33.733 29.700 0.156 0.000 1.170 5 E HN 0.854 9.317 8.360 0.172 0.000 0.415 6 I N 7.027 127.742 120.570 0.243 0.000 2.304 6 I HA 0.340 nan 4.170 nan 0.000 0.291 6 I C -0.573 175.661 176.117 0.194 0.000 1.018 6 I CA -1.836 59.584 61.300 0.199 0.000 1.260 6 I CB -0.469 37.661 38.000 0.217 0.000 1.390 6 I HN 0.576 8.977 8.210 0.319 0.000 0.475 7 K N 7.927 128.446 120.400 0.199 0.000 2.138 7 K HA 0.234 nan 4.320 nan 0.000 0.251 7 K C -0.512 176.160 176.600 0.119 0.000 1.015 7 K CA -2.485 53.897 56.287 0.158 0.000 0.917 7 K CB -1.226 31.391 32.500 0.195 0.000 1.021 7 K HN 0.278 9.047 8.250 0.230 -0.381 0.485 8 P HA -0.171 nan 4.420 nan 0.000 0.217 8 P C 1.314 178.652 177.300 0.063 0.000 1.148 8 P CA 2.703 65.844 63.100 0.068 0.000 0.828 8 P CB 0.103 31.832 31.700 0.049 0.000 0.783 9 S N -5.734 110.009 115.700 0.070 0.000 2.561 9 S HA -0.129 nan 4.470 nan 0.000 0.225 9 S C 0.952 175.587 174.600 0.058 0.000 0.977 9 S CA 1.709 59.945 58.200 0.060 0.000 0.926 9 S CB -0.610 62.630 63.200 0.066 0.000 0.769 9 S HN -0.048 8.289 8.310 0.082 0.022 0.533 10 Q N -0.099 119.746 119.800 0.075 0.000 2.172 10 Q HA 0.242 nan 4.340 nan 0.000 0.217 10 Q C -0.230 175.814 176.000 0.074 0.000 0.832 10 Q CA -0.650 55.193 55.803 0.066 0.000 1.010 10 Q CB 0.468 29.250 28.738 0.074 0.000 1.133 10 Q HN -0.413 7.722 8.270 0.091 0.189 0.489 11 A N -0.980 121.880 122.820 0.067 0.000 2.239 11 A HA -0.103 nan 4.320 nan 0.000 0.209 11 A C -0.309 177.300 177.584 0.043 0.000 1.171 11 A CA 1.259 53.338 52.037 0.070 0.000 0.768 11 A CB 0.139 19.174 19.000 0.058 0.000 0.790 11 A HN -0.593 7.524 8.150 0.058 0.068 0.478 12 Q N -2.989 116.820 119.800 0.014 0.000 2.351 12 Q HA 0.253 nan 4.340 nan 0.000 0.273 12 Q C -1.633 174.379 176.000 0.019 0.000 1.077 12 Q CA -1.110 54.657 55.803 -0.061 0.000 0.843 12 Q CB 3.326 31.986 28.738 -0.130 0.000 1.367 12 Q HN -0.375 7.838 8.270 0.022 0.071 0.449 13 F N -4.509 115.437 119.950 -0.006 0.000 2.541 13 F HA 0.727 nan 4.527 nan 0.000 0.331 13 F C -0.827 174.967 175.800 -0.009 0.000 1.057 13 F CA -2.838 55.155 58.000 -0.010 0.000 0.975 13 F CB 1.970 40.957 39.000 -0.023 0.000 1.246 13 F HN -0.233 7.751 8.300 -0.526 0.000 0.484 14 T N -3.714 111.010 114.554 0.283 0.000 2.942 14 T HA 0.379 nan 4.350 nan 0.000 0.289 14 T C -1.795 173.070 174.700 0.274 0.000 1.044 14 T CA -1.521 60.698 62.100 0.198 0.000 1.023 14 T CB 2.049 70.970 68.868 0.088 0.000 1.123 14 T HN 0.630 9.029 8.240 0.265 0.000 0.512 15 T N 2.355 117.024 114.554 0.191 0.000 2.824 15 T HA 0.649 nan 4.350 nan 0.000 0.282 15 T C -1.064 173.683 174.700 0.078 0.000 0.993 15 T CA -0.397 61.789 62.100 0.144 0.000 0.967 15 T CB 0.956 69.919 68.868 0.159 0.000 0.960 15 T HN 0.017 8.339 8.240 0.136 0.000 0.441 16 R N 5.277 125.819 120.500 0.071 0.000 2.664 16 R HA 0.493 nan 4.340 nan 0.000 0.286 16 R C -1.295 175.023 176.300 0.030 0.000 0.967 16 R CA -1.601 54.535 56.100 0.059 0.000 0.933 16 R CB 2.563 32.917 30.300 0.091 0.000 1.146 16 R HN 0.660 8.977 8.270 0.078 0.000 0.468 17 S N 0.674 116.331 115.700 -0.072 0.000 2.627 17 S HA 0.702 nan 4.470 nan 0.000 0.283 17 S C -0.862 173.429 174.600 -0.515 0.000 1.127 17 S CA -1.248 56.761 58.200 -0.319 0.000 0.863 17 S CB 3.107 66.176 63.200 -0.217 0.000 1.121 17 S HN 0.182 8.465 8.310 -0.044 0.000 0.479 18 G N -0.808 107.396 108.800 -0.993 0.000 2.325 18 G HA2 0.002 nan 3.960 nan 0.000 0.295 18 G HA3 0.002 nan 3.960 nan 0.000 0.295 18 G C -3.646 170.885 174.900 -0.615 0.000 1.274 18 G CA 0.540 45.227 45.100 -0.689 0.000 0.857 18 G HN -0.327 7.276 8.290 -1.146 0.000 0.499 19 V N -0.813 119.033 119.914 -0.115 0.000 2.531 19 V HA 0.561 nan 4.120 nan 0.000 0.301 19 V C -0.346 175.872 176.094 0.207 0.000 1.034 19 V CA -1.762 60.567 62.300 0.049 0.000 0.865 19 V CB 2.545 34.370 31.823 0.003 0.000 0.995 19 V HN 0.135 8.318 8.190 -0.012 0.000 0.424 20 S N 9.493 125.333 115.700 0.235 0.000 2.587 20 S HA 0.053 nan 4.470 nan 0.000 0.260 20 S C 1.565 176.212 174.600 0.078 0.000 1.353 20 S CA 0.016 58.304 58.200 0.146 0.000 0.995 20 S CB 0.925 64.185 63.200 0.099 0.000 0.912 20 S HN 0.539 8.995 8.310 0.244 0.000 0.568 21 R N 1.544 122.070 120.500 0.045 0.000 2.133 21 R HA -0.158 nan 4.340 nan 0.000 0.247 21 R C 0.999 177.313 176.300 0.024 0.000 1.151 21 R CA 2.436 58.553 56.100 0.028 0.000 0.971 21 R CB -0.874 29.433 30.300 0.013 0.000 0.866 21 R HN 0.724 9.014 8.270 0.033 0.000 0.447 22 Q N -2.147 117.667 119.800 0.023 0.000 2.206 22 Q HA 0.116 nan 4.340 nan 0.000 0.265 22 Q C 0.419 176.432 176.000 0.020 0.000 0.866 22 Q CA -1.179 54.634 55.803 0.018 0.000 1.073 22 Q CB -0.071 28.674 28.738 0.012 0.000 1.165 22 Q HN -0.369 7.896 8.270 0.026 0.020 0.465 23 G N -0.241 108.575 108.800 0.027 0.000 2.232 23 G HA2 -0.462 nan 3.960 nan 0.000 0.226 23 G HA3 -0.462 nan 3.960 nan 0.000 0.226 23 G C -0.450 174.467 174.900 0.028 0.000 0.996 23 G CA -0.461 44.653 45.100 0.023 0.000 0.626 23 G HN -0.150 8.100 8.290 0.035 0.061 0.509 24 K N 3.527 123.951 120.400 0.041 0.000 2.368 24 K HA 0.309 nan 4.320 nan 0.000 0.282 24 K C -2.119 174.520 176.600 0.065 0.000 1.035 24 K CA -2.244 54.071 56.287 0.046 0.000 0.973 24 K CB 0.559 33.090 32.500 0.051 0.000 0.957 24 K HN -0.484 7.792 8.250 0.043 0.000 0.474 25 P HA 0.088 nan 4.420 nan 0.000 0.269 25 P C -1.630 175.704 177.300 0.056 0.000 1.209 25 P CA 0.533 63.625 63.100 -0.014 0.000 0.776 25 P CB 0.109 31.782 31.700 -0.045 0.000 0.876 26 Y N 0.972 121.265 120.300 -0.011 0.000 2.581 26 Y HA 0.344 nan 4.550 nan 0.000 0.345 26 Y C -2.193 173.698 175.900 -0.016 0.000 1.036 26 Y CA -2.288 55.802 58.100 -0.016 0.000 1.042 26 Y CB 2.748 41.197 38.460 -0.017 0.000 1.289 26 Y HN 0.443 8.498 8.280 -0.376 0.000 0.471 27 S N 0.065 115.859 115.700 0.157 0.000 2.571 27 S HA 0.696 nan 4.470 nan 0.000 0.284 27 S C -1.579 173.099 174.600 0.130 0.000 1.128 27 S CA -0.119 58.134 58.200 0.088 0.000 0.970 27 S CB 2.490 65.696 63.200 0.010 0.000 1.039 27 S HN 0.152 8.575 8.310 0.190 0.000 0.485 28 L N 4.090 125.389 121.223 0.127 0.000 2.356 28 L HA 0.321 nan 4.340 nan 0.000 0.277 28 L C -1.855 175.011 176.870 -0.007 0.000 0.996 28 L CA -0.842 54.031 54.840 0.054 0.000 0.822 28 L CB 2.571 44.680 42.059 0.082 0.000 1.256 28 L HN 0.891 9.203 8.230 0.136 0.000 0.413 29 N N 4.417 123.048 118.700 -0.114 0.000 2.426 29 N HA 0.352 nan 4.740 nan 0.000 0.275 29 N C -1.599 173.845 175.510 -0.109 0.000 1.019 29 N CA -0.053 52.876 53.050 -0.201 0.000 0.941 29 N CB 1.528 39.603 38.487 -0.686 0.000 1.123 29 N HN 0.513 8.807 8.380 -0.143 0.000 0.486 30 E N 3.101 123.313 120.200 0.021 0.000 2.222 30 E HA 0.624 nan 4.350 nan 0.000 0.267 30 E C -2.434 174.223 176.600 0.096 0.000 0.884 30 E CA -1.275 55.147 56.400 0.037 0.000 0.764 30 E CB 3.859 33.582 29.700 0.038 0.000 1.169 30 E HN 0.750 9.173 8.360 0.105 0.000 0.413 31 Q N 3.368 123.212 119.800 0.072 0.000 2.397 31 Q HA 0.696 nan 4.340 nan 0.000 0.275 31 Q C -2.129 173.891 176.000 0.034 0.000 1.090 31 Q CA -1.356 54.502 55.803 0.092 0.000 0.809 31 Q CB 4.155 32.975 28.738 0.137 0.000 1.362 31 Q HN 0.771 9.068 8.270 0.043 0.000 0.431 32 L N 2.297 123.525 121.223 0.009 0.000 2.360 32 L HA 0.742 nan 4.340 nan 0.000 0.271 32 L C -0.845 175.980 176.870 -0.075 0.000 1.057 32 L CA -1.055 53.751 54.840 -0.057 0.000 0.803 32 L CB 2.155 44.159 42.059 -0.091 0.000 1.207 32 L HN 0.367 8.613 8.230 0.028 0.000 0.445 33 C N -2.213 116.999 119.300 -0.146 0.000 3.332 33 C HA 0.670 nan 4.460 nan 0.000 0.329 33 C C -2.329 172.519 174.990 -0.237 0.000 1.434 33 C CA -2.422 56.526 59.018 -0.117 0.000 1.314 33 C CB 3.033 30.736 27.740 -0.062 0.000 1.664 33 C HN 0.405 8.529 8.230 -0.177 0.000 0.457 34 Y N -1.768 118.547 120.300 0.026 0.000 2.352 34 Y HA 0.751 nan 4.550 nan 0.000 0.339 34 Y C -1.198 174.722 175.900 0.033 0.000 0.992 34 Y CA -1.221 56.900 58.100 0.034 0.000 1.100 34 Y CB 2.772 41.259 38.460 0.044 0.000 1.192 34 Y HN 0.324 8.719 8.280 0.193 0.000 0.458 35 I N 2.754 123.437 120.570 0.188 0.000 2.465 35 I HA 0.320 nan 4.170 nan 0.000 0.291 35 I C -1.935 174.256 176.117 0.123 0.000 1.014 35 I CA -1.417 59.955 61.300 0.121 0.000 1.093 35 I CB 3.630 41.670 38.000 0.067 0.000 1.267 35 I HN 0.554 8.878 8.210 0.190 0.000 0.431 36 D N 7.085 127.543 120.400 0.096 0.000 2.352 36 D HA 0.122 nan 4.640 nan 0.000 0.245 36 D C -0.519 175.815 176.300 0.058 0.000 1.224 36 D CA -0.407 53.638 54.000 0.074 0.000 0.879 36 D CB 0.243 41.076 40.800 0.054 0.000 1.057 36 D HN -0.062 8.361 8.370 0.088 0.000 0.491 37 L N 4.485 125.742 121.223 0.056 0.000 2.872 37 L HA 0.183 nan 4.340 nan 0.000 0.245 37 L C 0.709 177.595 176.870 0.028 0.000 1.211 37 L CA -0.632 54.233 54.840 0.043 0.000 1.013 37 L CB -0.278 41.809 42.059 0.047 0.000 1.326 37 L HN 0.056 8.326 8.230 0.067 0.000 0.525 38 G N -1.145 107.666 108.800 0.018 0.000 2.143 38 G HA2 -0.439 nan 3.960 nan 0.000 0.249 38 G HA3 -0.439 nan 3.960 nan 0.000 0.249 38 G C -0.576 174.319 174.900 -0.010 0.000 0.981 38 G CA 0.304 45.404 45.100 0.001 0.000 0.665 38 G HN 0.052 8.571 8.290 0.023 -0.216 0.528 39 N N -0.566 118.132 118.700 -0.003 0.000 2.514 39 N HA 0.076 nan 4.740 nan 0.000 0.299 39 N C -0.029 175.441 175.510 -0.067 0.000 1.292 39 N CA -0.566 52.475 53.050 -0.013 0.000 0.963 39 N CB 1.026 39.525 38.487 0.021 0.000 1.124 39 N HN -0.299 8.042 8.380 0.015 0.047 0.580 40 E N -1.441 118.698 120.200 -0.102 0.000 2.150 40 E HA -0.110 nan 4.350 nan 0.000 0.193 40 E C -1.043 175.202 176.600 -0.592 0.000 0.985 40 E CA 2.005 58.224 56.400 -0.302 0.000 0.814 40 E CB 0.216 29.767 29.700 -0.247 0.000 0.752 40 E HN 0.376 8.709 8.360 -0.045 0.000 0.466 41 Y N -2.743 117.563 120.300 0.008 0.000 2.545 41 Y HA 0.229 nan 4.550 nan 0.000 0.348 41 Y C -2.420 173.495 175.900 0.026 0.000 1.002 41 Y CA -3.378 54.722 58.100 -0.000 0.000 1.039 41 Y CB 0.650 39.104 38.460 -0.009 0.000 1.271 41 Y HN -0.734 7.568 8.280 0.036 0.000 0.467 42 P HA -0.054 nan 4.420 nan 0.000 0.267 42 P C -1.524 175.953 177.300 0.295 0.000 1.201 42 P CA -0.062 63.153 63.100 0.192 0.000 0.775 42 P CB 0.165 31.963 31.700 0.163 0.000 0.854 43 V N -2.002 118.070 119.914 0.263 0.000 2.732 43 V HA 0.386 nan 4.120 nan 0.000 0.310 43 V C -0.788 175.389 176.094 0.138 0.000 1.053 43 V CA -2.674 59.758 62.300 0.219 0.000 0.957 43 V CB 2.253 34.145 31.823 0.116 0.000 1.018 43 V HN 0.326 8.637 8.190 0.202 0.000 0.452 44 L N 2.632 123.848 121.223 -0.012 0.000 2.367 44 L HA 0.423 nan 4.340 nan 0.000 0.275 44 L C -0.441 176.349 176.870 -0.134 0.000 1.129 44 L CA 0.700 55.385 54.840 -0.260 0.000 0.839 44 L CB 0.180 42.090 42.059 -0.248 0.000 1.133 44 L HN 0.062 8.327 8.230 0.059 0.000 0.453 45 V N 8.054 127.877 119.914 -0.151 0.000 2.709 45 V HA 0.303 nan 4.120 nan 0.000 0.308 45 V C -1.546 174.498 176.094 -0.084 0.000 1.062 45 V CA -1.240 61.011 62.300 -0.082 0.000 0.901 45 V CB 3.816 35.609 31.823 -0.050 0.000 1.003 45 V HN 0.606 8.657 8.190 -0.232 0.000 0.425 46 K N 4.954 125.322 120.400 -0.054 0.000 2.201 46 K HA 0.515 nan 4.320 nan 0.000 0.278 46 K C -0.980 175.602 176.600 -0.030 0.000 1.027 46 K CA -0.294 55.970 56.287 -0.038 0.000 0.909 46 K CB 0.724 33.209 32.500 -0.024 0.000 1.062 46 K HN 0.152 8.376 8.250 -0.044 0.000 0.465 47 V N 6.713 126.616 119.914 -0.018 0.000 2.459 47 V HA 0.229 nan 4.120 nan 0.000 0.295 47 V C -0.942 175.151 176.094 -0.001 0.000 1.029 47 V CA -0.868 61.427 62.300 -0.009 0.000 0.874 47 V CB 3.000 34.829 31.823 0.010 0.000 0.985 47 V HN 0.887 9.070 8.190 -0.012 0.000 0.438 48 T N 8.507 123.051 114.554 -0.016 0.000 2.749 48 T HA 0.547 nan 4.350 nan 0.000 0.287 48 T C -0.512 174.159 174.700 -0.049 0.000 0.970 48 T CA -0.317 61.763 62.100 -0.035 0.000 0.980 48 T CB 0.026 68.870 68.868 -0.040 0.000 0.924 48 T HN 0.276 8.503 8.240 -0.022 0.000 0.456 49 L N 5.672 126.837 121.223 -0.097 0.000 2.453 49 L HA 0.115 nan 4.340 nan 0.000 0.261 49 L C -0.104 176.683 176.870 -0.138 0.000 1.179 49 L CA -0.047 54.706 54.840 -0.144 0.000 0.813 49 L CB 0.559 42.453 42.059 -0.275 0.000 1.110 49 L HN 0.671 8.830 8.230 -0.118 0.000 0.466 50 D N 0.195 120.517 120.400 -0.130 0.000 2.329 50 D HA 0.053 nan 4.640 nan 0.000 0.246 50 D C -0.341 175.883 176.300 -0.125 0.000 1.111 50 D CA -0.211 53.726 54.000 -0.104 0.000 0.941 50 D CB 1.225 41.978 40.800 -0.078 0.000 1.169 50 D HN -0.419 8.075 8.370 -0.136 -0.205 0.441 51 E N 0.677 120.821 120.200 -0.094 0.000 2.529 51 E HA -0.316 nan 4.350 nan 0.000 0.259 51 E C 0.867 177.411 176.600 -0.092 0.000 0.966 51 E CA 1.700 58.047 56.400 -0.089 0.000 0.937 51 E CB 0.275 29.942 29.700 -0.055 0.000 0.923 51 E HN 0.335 8.650 8.360 -0.074 0.000 0.468 52 G N 4.598 113.338 108.800 -0.100 0.000 2.168 52 G HA2 -0.532 nan 3.960 nan 0.000 0.263 52 G HA3 -0.532 nan 3.960 nan 0.000 0.263 52 G C -0.508 174.329 174.900 -0.106 0.000 0.977 52 G CA 0.072 45.121 45.100 -0.085 0.000 0.659 52 G HN 0.560 8.785 8.290 -0.109 0.000 0.533 53 Q N 0.536 120.240 119.800 -0.159 0.000 2.278 53 Q HA 0.262 nan 4.340 nan 0.000 0.257 53 Q C -1.685 174.180 176.000 -0.226 0.000 0.928 53 Q CA -2.890 52.798 55.803 -0.191 0.000 0.932 53 Q CB 1.289 29.886 28.738 -0.234 0.000 1.221 53 Q HN -0.460 7.648 8.270 -0.181 0.053 0.434 54 P HA 0.023 nan 4.420 nan 0.000 0.271 54 P C -1.951 175.270 177.300 -0.131 0.000 1.244 54 P CA -0.203 62.862 63.100 -0.059 0.000 0.793 54 P CB 0.799 32.492 31.700 -0.011 0.000 0.984 55 A N -1.182 121.696 122.820 0.096 0.000 2.462 55 A HA -0.092 nan 4.320 nan 0.000 0.243 55 A C -0.007 177.550 177.584 -0.046 0.000 1.076 55 A CA 0.108 52.189 52.037 0.074 0.000 0.773 55 A CB 0.347 19.492 19.000 0.242 0.000 1.010 55 A HN -0.060 8.259 8.150 0.282 0.000 0.493 56 Y N 0.629 120.930 120.300 0.002 0.000 2.610 56 Y HA -0.322 nan 4.550 nan 0.000 0.332 56 Y C 0.162 176.109 175.900 0.079 0.000 1.201 56 Y CA 1.377 59.457 58.100 -0.033 0.000 1.465 56 Y CB 0.418 38.694 38.460 -0.307 0.000 1.283 56 Y HN -0.353 8.074 8.280 -0.146 -0.235 0.563 57 A N 5.494 128.513 122.820 0.331 0.000 2.366 57 A HA 0.306 nan 4.320 nan 0.000 0.249 57 A C -2.295 175.473 177.584 0.307 0.000 1.084 57 A CA -1.709 50.482 52.037 0.255 0.000 0.794 57 A CB -0.622 18.498 19.000 0.199 0.000 1.034 57 A HN 0.471 8.847 8.150 0.376 0.000 0.491 58 P HA -0.049 nan 4.420 nan 0.000 0.264 58 P C -1.085 176.312 177.300 0.162 0.000 1.183 58 P CA 0.979 64.192 63.100 0.187 0.000 0.763 58 P CB -0.074 31.696 31.700 0.116 0.000 0.807 59 G N 0.985 109.878 108.800 0.156 0.000 2.362 59 G HA2 -0.128 nan 3.960 nan 0.000 0.288 59 G HA3 -0.128 nan 3.960 nan 0.000 0.288 59 G C -3.096 171.778 174.900 -0.043 0.000 1.305 59 G CA -0.399 44.696 45.100 -0.009 0.000 0.910 59 G HN -0.142 8.276 8.290 0.212 0.000 0.518 60 L N -0.004 121.091 121.223 -0.213 0.000 2.307 60 L HA 0.731 nan 4.340 nan 0.000 0.282 60 L C -0.910 175.717 176.870 -0.405 0.000 1.051 60 L CA -0.153 54.592 54.840 -0.158 0.000 0.804 60 L CB 0.957 42.965 42.059 -0.084 0.000 1.197 60 L HN 0.069 8.165 8.230 -0.224 0.000 0.431 61 Y N 1.029 121.316 120.300 -0.022 0.000 2.615 61 Y HA 0.636 nan 4.550 nan 0.000 0.341 61 Y C -1.810 174.073 175.900 -0.028 0.000 1.089 61 Y CA -1.229 56.844 58.100 -0.045 0.000 1.049 61 Y CB 4.419 42.800 38.460 -0.133 0.000 1.296 61 Y HN 0.707 9.064 8.280 0.129 0.000 0.470 62 T N -0.235 114.411 114.554 0.154 0.000 2.858 62 T HA 0.605 nan 4.350 nan 0.000 0.285 62 T C -1.874 172.887 174.700 0.101 0.000 1.052 62 T CA -2.486 59.678 62.100 0.106 0.000 1.009 62 T CB 3.018 71.938 68.868 0.087 0.000 1.241 62 T HN 0.531 8.875 8.240 0.174 0.000 0.542 63 V N 2.278 122.250 119.914 0.098 0.000 2.465 63 V HA 0.346 nan 4.120 nan 0.000 0.279 63 V C -0.525 175.660 176.094 0.153 0.000 1.045 63 V CA -0.711 61.642 62.300 0.089 0.000 0.938 63 V CB -0.005 31.869 31.823 0.085 0.000 0.986 63 V HN 0.360 8.612 8.190 0.104 0.000 0.467 64 H N 6.764 125.854 119.070 0.033 0.000 2.629 64 H HA 0.116 nan 4.556 nan 0.000 0.357 64 H C 1.289 176.680 175.328 0.104 0.000 1.121 64 H CA -0.182 55.904 56.048 0.064 0.000 1.406 64 H CB 3.228 33.015 29.762 0.042 0.000 1.456 64 H HN 0.319 8.700 8.280 0.167 0.000 0.579 65 L N 4.486 125.491 121.223 -0.363 0.000 2.127 65 L HA -0.254 nan 4.340 nan 0.000 0.211 65 L C 1.684 178.580 176.870 0.044 0.000 1.089 65 L CA 2.462 57.266 54.840 -0.061 0.000 0.757 65 L CB -0.013 41.924 42.059 -0.202 0.000 0.899 65 L HN 0.652 8.411 8.230 -0.784 0.000 0.434 66 S N -1.283 114.401 115.700 -0.027 0.000 2.537 66 S HA -0.244 nan 4.470 nan 0.000 0.240 66 S C 2.238 176.843 174.600 0.009 0.000 0.981 66 S CA 2.699 60.961 58.200 0.103 0.000 0.948 66 S CB -0.846 62.508 63.200 0.257 0.000 0.759 66 S HN -0.439 7.713 8.310 -0.225 0.023 0.531 67 S N 3.146 118.755 115.700 -0.151 0.000 2.474 67 S HA -0.162 nan 4.470 nan 0.000 0.235 67 S C -0.843 173.451 174.600 -0.508 0.000 0.997 67 S CA 3.196 61.138 58.200 -0.429 0.000 0.949 67 S CB 0.392 63.121 63.200 -0.786 0.000 0.766 67 S HN -0.397 7.675 8.310 -0.114 0.170 0.517 68 F N -0.160 119.794 119.950 0.006 0.000 2.507 68 F HA 0.491 nan 4.527 nan 0.000 0.327 68 F C -1.037 174.764 175.800 0.001 0.000 1.068 68 F CA -1.239 56.761 58.000 0.001 0.000 0.965 68 F CB 2.912 41.908 39.000 -0.007 0.000 1.192 68 F HN -0.685 7.582 8.300 0.041 0.058 0.476 69 K N -1.503 119.007 120.400 0.185 0.000 2.536 69 K HA 0.430 nan 4.320 nan 0.000 0.269 69 K C -2.153 174.500 176.600 0.087 0.000 0.965 69 K CA -1.378 54.970 56.287 0.102 0.000 0.860 69 K CB 3.548 36.081 32.500 0.055 0.000 1.423 69 K HN 0.552 8.929 8.250 0.212 0.000 0.438 70 V N 1.680 121.626 119.914 0.054 0.000 2.488 70 V HA 0.324 nan 4.120 nan 0.000 0.277 70 V C 0.325 176.438 176.094 0.031 0.000 1.046 70 V CA -0.123 62.203 62.300 0.043 0.000 0.986 70 V CB -1.003 30.836 31.823 0.026 0.000 0.989 70 V HN 0.337 8.554 8.190 0.045 0.000 0.475 71 G N 5.721 114.547 108.800 0.043 0.000 2.621 71 G HA2 0.369 nan 3.960 nan 0.000 0.271 71 G HA3 0.369 nan 3.960 nan 0.000 0.271 71 G C 0.434 175.311 174.900 -0.037 0.000 1.236 71 G CA -0.901 44.213 45.100 0.023 0.000 0.958 71 G HN 0.217 8.545 8.290 0.064 0.000 0.512 72 Q N -0.792 118.917 119.800 -0.153 0.000 2.500 72 Q HA -0.196 nan 4.340 nan 0.000 0.213 72 Q C 0.486 176.222 176.000 -0.441 0.000 0.974 72 Q CA 2.578 58.183 55.803 -0.330 0.000 0.918 72 Q CB -0.273 28.177 28.738 -0.479 0.000 0.980 72 Q HN 0.668 8.856 8.270 -0.136 0.000 0.505 73 F N -1.577 118.376 119.950 0.004 0.000 2.639 73 F HA 0.243 nan 4.527 nan 0.000 0.302 73 F C 0.168 175.970 175.800 0.003 0.000 1.097 73 F CA -0.734 57.268 58.000 0.003 0.000 1.294 73 F CB -0.226 38.776 39.000 0.003 0.000 1.027 73 F HN -0.530 7.756 8.300 0.053 0.046 0.550 74 G N -0.759 108.108 108.800 0.112 0.000 2.179 74 G HA2 -0.392 nan 3.960 nan 0.000 0.260 74 G HA3 -0.392 nan 3.960 nan 0.000 0.260 74 G C -0.735 174.209 174.900 0.073 0.000 0.977 74 G CA 0.033 45.176 45.100 0.072 0.000 0.641 74 G HN -0.334 7.820 8.290 0.060 0.173 0.533 75 S N -0.552 115.208 115.700 0.101 0.000 2.654 75 S HA 0.244 nan 4.470 nan 0.000 0.283 75 S C -0.907 173.736 174.600 0.071 0.000 1.180 75 S CA -1.440 56.805 58.200 0.074 0.000 1.021 75 S CB 1.676 64.923 63.200 0.079 0.000 1.018 75 S HN -0.381 7.956 8.310 0.149 0.063 0.532 76 L N 0.866 122.120 121.223 0.053 0.000 2.426 76 L HA 0.330 nan 4.340 nan 0.000 0.271 76 L C -0.795 176.137 176.870 0.104 0.000 1.169 76 L CA 0.624 55.504 54.840 0.067 0.000 0.836 76 L CB 0.593 42.665 42.059 0.021 0.000 1.112 76 L HN 0.187 8.438 8.230 0.035 0.000 0.465 77 M N 4.600 124.284 119.600 0.139 0.000 2.631 77 M HA 0.278 nan 4.480 nan 0.000 0.288 77 M C -1.441 174.965 176.300 0.176 0.000 1.260 77 M CA -0.929 54.453 55.300 0.136 0.000 0.842 77 M CB 4.856 37.513 32.600 0.094 0.000 1.743 77 M HN 0.593 8.971 8.290 0.147 0.000 0.461 78 I N 0.798 121.434 120.570 0.109 0.000 2.365 78 I HA -0.014 nan 4.170 nan 0.000 0.291 78 I C -0.458 175.642 176.117 -0.028 0.000 1.004 78 I CA 0.295 61.593 61.300 -0.004 0.000 1.311 78 I CB 1.075 39.043 38.000 -0.054 0.000 1.401 78 I HN 0.081 8.352 8.210 0.102 0.000 0.491 79 D N 9.095 129.455 120.400 -0.066 0.000 2.165 79 D HA 0.008 nan 4.640 nan 0.000 0.213 79 D C -0.465 175.795 176.300 -0.067 0.000 0.983 79 D CA 1.335 55.307 54.000 -0.047 0.000 0.881 79 D CB 1.427 42.205 40.800 -0.037 0.000 1.028 79 D HN 0.671 8.872 8.370 -0.108 0.104 0.457 80 R N -2.297 118.146 120.500 -0.095 0.000 2.604 80 R HA 0.216 nan 4.340 nan 0.000 0.281 80 R C -2.025 174.201 176.300 -0.124 0.000 1.020 80 R CA -1.496 54.552 56.100 -0.087 0.000 0.899 80 R CB 2.806 33.070 30.300 -0.060 0.000 1.205 80 R HN -0.568 7.633 8.270 -0.115 0.000 0.450 81 L N 3.929 125.082 121.223 -0.116 0.000 2.456 81 L HA 0.004 nan 4.340 nan 0.000 0.277 81 L C -1.010 175.812 176.870 -0.080 0.000 1.124 81 L CA 0.045 54.801 54.840 -0.140 0.000 0.880 81 L CB 0.118 42.110 42.059 -0.112 0.000 1.192 81 L HN 0.375 8.551 8.230 -0.089 0.000 0.463 82 R N 5.780 126.238 120.500 -0.071 0.000 2.338 82 R HA 0.494 nan 4.340 nan 0.000 0.317 82 R C -1.297 175.008 176.300 0.007 0.000 0.968 82 R CA -1.362 54.748 56.100 0.017 0.000 0.849 82 R CB 1.579 31.904 30.300 0.043 0.000 1.128 82 R HN 0.459 8.652 8.270 -0.128 0.000 0.448 83 L N 4.251 125.452 121.223 -0.036 0.000 2.334 83 L HA 0.825 nan 4.340 nan 0.000 0.272 83 L C -0.756 176.138 176.870 0.040 0.000 1.020 83 L CA -0.896 53.849 54.840 -0.159 0.000 0.812 83 L CB 1.730 43.330 42.059 -0.766 0.000 1.264 83 L HN -0.106 8.186 8.230 0.103 0.000 0.439 84 V N -3.502 116.504 119.914 0.154 0.000 2.876 84 V HA 0.664 nan 4.120 nan 0.000 0.312 84 V C -2.567 173.691 176.094 0.273 0.000 1.085 84 V CA -4.200 58.230 62.300 0.218 0.000 0.945 84 V CB 2.882 34.793 31.823 0.146 0.000 1.017 84 V HN 0.777 9.053 8.190 0.144 0.000 0.428 85 P HA 0.093 nan 4.420 nan 0.000 0.268 85 P C -1.296 175.972 177.300 -0.053 0.000 1.204 85 P CA -0.183 62.873 63.100 -0.074 0.000 0.768 85 P CB -0.099 31.555 31.700 -0.076 0.000 0.842 86 A N 0.000 122.744 122.820 -0.127 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 86 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 86 A HN 0.000 7.988 8.150 -0.270 0.000 0.486