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 1vqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKITLD 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 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 3.177 123.786 120.570 0.066 0.000 2.371 2 I HA 0.139 nan 4.170 nan 0.000 0.290 2 I C -1.151 175.004 176.117 0.064 0.000 1.028 2 I CA -0.249 61.092 61.300 0.067 0.000 1.345 2 I CB 0.611 38.662 38.000 0.085 0.000 1.407 2 I HN 0.448 8.706 8.210 0.080 0.000 0.501 3 K N 7.434 127.869 120.400 0.058 0.000 2.248 3 K HA 0.395 nan 4.320 nan 0.000 0.281 3 K C -1.749 174.897 176.600 0.077 0.000 1.054 3 K CA -0.250 56.074 56.287 0.061 0.000 0.903 3 K CB 0.741 33.270 32.500 0.048 0.000 1.077 3 K HN 0.209 8.490 8.250 0.053 0.000 0.474 4 V N 6.545 126.515 119.914 0.094 0.000 2.604 4 V HA 0.694 nan 4.120 nan 0.000 0.305 4 V C -2.111 174.079 176.094 0.160 0.000 1.043 4 V CA -1.475 60.888 62.300 0.104 0.000 0.888 4 V CB 2.885 34.738 31.823 0.049 0.000 0.995 4 V HN 0.569 8.820 8.190 0.102 0.000 0.429 5 E N 5.212 125.516 120.200 0.174 0.000 2.234 5 E HA 0.773 nan 4.350 nan 0.000 0.266 5 E C -1.743 174.993 176.600 0.226 0.000 0.877 5 E CA -2.085 54.438 56.400 0.205 0.000 0.758 5 E CB 3.983 33.779 29.700 0.159 0.000 1.170 5 E HN 0.887 9.245 8.360 0.174 0.106 0.415 6 I N 6.930 127.650 120.570 0.249 0.000 2.304 6 I HA 0.337 nan 4.170 nan 0.000 0.291 6 I C -0.604 175.631 176.117 0.197 0.000 1.018 6 I CA -2.000 59.423 61.300 0.205 0.000 1.260 6 I CB -0.641 37.496 38.000 0.229 0.000 1.390 6 I HN 0.512 8.919 8.210 0.329 0.000 0.475 7 K N 8.037 128.558 120.400 0.203 0.000 2.138 7 K HA 0.216 nan 4.320 nan 0.000 0.251 7 K C -0.545 176.128 176.600 0.121 0.000 1.015 7 K CA -2.330 54.054 56.287 0.162 0.000 0.917 7 K CB -1.164 31.457 32.500 0.201 0.000 1.021 7 K HN 0.271 9.041 8.250 0.236 -0.379 0.485 8 P HA -0.160 nan 4.420 nan 0.000 0.217 8 P C 1.010 178.347 177.300 0.062 0.000 1.148 8 P CA 2.657 65.797 63.100 0.067 0.000 0.828 8 P CB 0.074 31.802 31.700 0.048 0.000 0.783 9 S N -5.401 110.341 115.700 0.070 0.000 2.607 9 S HA -0.130 nan 4.470 nan 0.000 0.224 9 S C 0.751 175.384 174.600 0.055 0.000 0.969 9 S CA 2.232 60.467 58.200 0.057 0.000 0.927 9 S CB -0.991 62.247 63.200 0.064 0.000 0.772 9 S HN 0.027 8.366 8.310 0.082 0.020 0.533 10 Q N 0.240 120.083 119.800 0.072 0.000 2.172 10 Q HA 0.242 nan 4.340 nan 0.000 0.217 10 Q C -0.351 175.690 176.000 0.069 0.000 0.832 10 Q CA -0.519 55.322 55.803 0.063 0.000 1.010 10 Q CB 0.522 29.302 28.738 0.071 0.000 1.133 10 Q HN -0.446 7.683 8.270 0.087 0.193 0.489 11 A N -0.965 121.891 122.820 0.060 0.000 2.239 11 A HA -0.071 nan 4.320 nan 0.000 0.209 11 A C -0.296 177.304 177.584 0.026 0.000 1.171 11 A CA 1.137 53.210 52.037 0.061 0.000 0.768 11 A CB 0.130 19.160 19.000 0.049 0.000 0.790 11 A HN -0.495 7.614 8.150 0.049 0.070 0.478 12 Q N -2.779 117.020 119.800 -0.002 0.000 2.359 12 Q HA 0.258 nan 4.340 nan 0.000 0.275 12 Q C -1.725 174.267 176.000 -0.013 0.000 1.082 12 Q CA -1.110 54.639 55.803 -0.090 0.000 0.849 12 Q CB 3.333 31.989 28.738 -0.135 0.000 1.377 12 Q HN -0.324 7.894 8.270 0.010 0.058 0.452 13 F N -4.994 114.954 119.950 -0.005 0.000 2.575 13 F HA 0.731 nan 4.527 nan 0.000 0.330 13 F C -0.840 174.956 175.800 -0.008 0.000 1.056 13 F CA -2.940 55.055 58.000 -0.008 0.000 0.964 13 F CB 2.082 41.071 39.000 -0.019 0.000 1.258 13 F HN -0.263 7.657 8.300 -0.634 0.000 0.484 14 T N -3.839 110.897 114.554 0.304 0.000 2.942 14 T HA 0.383 nan 4.350 nan 0.000 0.289 14 T C -1.771 173.092 174.700 0.272 0.000 1.044 14 T CA -1.533 60.697 62.100 0.215 0.000 1.023 14 T CB 2.022 70.949 68.868 0.098 0.000 1.123 14 T HN 0.607 9.012 8.240 0.275 0.000 0.512 15 T N 2.219 116.885 114.554 0.187 0.000 2.812 15 T HA 0.648 nan 4.350 nan 0.000 0.282 15 T C -1.073 173.668 174.700 0.068 0.000 0.990 15 T CA -0.367 61.809 62.100 0.127 0.000 0.960 15 T CB 0.957 69.909 68.868 0.139 0.000 0.948 15 T HN 0.009 8.333 8.240 0.140 0.000 0.438 16 R N 5.502 126.037 120.500 0.058 0.000 2.732 16 R HA 0.525 nan 4.340 nan 0.000 0.278 16 R C -1.406 174.901 176.300 0.013 0.000 0.976 16 R CA -1.526 54.602 56.100 0.046 0.000 0.963 16 R CB 2.506 32.854 30.300 0.079 0.000 1.150 16 R HN 0.645 8.953 8.270 0.064 0.000 0.478 17 S N -0.320 115.325 115.700 -0.091 0.000 2.661 17 S HA 0.680 nan 4.470 nan 0.000 0.285 17 S C -0.987 173.286 174.600 -0.545 0.000 1.138 17 S CA -0.823 57.175 58.200 -0.336 0.000 0.855 17 S CB 2.720 65.788 63.200 -0.220 0.000 1.136 17 S HN 0.061 8.333 8.310 -0.063 0.000 0.484 18 G N -0.671 107.531 108.800 -0.997 0.000 2.325 18 G HA2 0.061 nan 3.960 nan 0.000 0.295 18 G HA3 0.061 nan 3.960 nan 0.000 0.295 18 G C -3.696 170.836 174.900 -0.613 0.000 1.274 18 G CA 0.845 45.520 45.100 -0.708 0.000 0.857 18 G HN -0.361 7.281 8.290 -1.081 0.000 0.499 19 V N 0.075 119.921 119.914 -0.112 0.000 2.531 19 V HA 0.506 nan 4.120 nan 0.000 0.301 19 V C -0.325 175.897 176.094 0.214 0.000 1.034 19 V CA -1.329 61.005 62.300 0.057 0.000 0.865 19 V CB 2.669 34.495 31.823 0.005 0.000 0.995 19 V HN 0.029 8.209 8.190 -0.016 0.000 0.424 20 S N 7.103 122.940 115.700 0.230 0.000 2.587 20 S HA 0.066 nan 4.470 nan 0.000 0.260 20 S C 1.504 176.149 174.600 0.074 0.000 1.353 20 S CA 0.223 58.506 58.200 0.138 0.000 0.995 20 S CB 1.183 64.438 63.200 0.091 0.000 0.912 20 S HN 0.550 9.014 8.310 0.256 0.000 0.568 21 R N 1.213 121.738 120.500 0.042 0.000 2.117 21 R HA -0.143 nan 4.340 nan 0.000 0.243 21 R C 0.993 177.306 176.300 0.022 0.000 1.143 21 R CA 2.403 58.519 56.100 0.026 0.000 0.968 21 R CB -0.802 29.505 30.300 0.011 0.000 0.863 21 R HN 0.716 9.004 8.270 0.030 0.000 0.444 22 Q N -2.223 117.589 119.800 0.021 0.000 2.206 22 Q HA 0.128 nan 4.340 nan 0.000 0.265 22 Q C 0.357 176.368 176.000 0.019 0.000 0.866 22 Q CA -1.217 54.595 55.803 0.016 0.000 1.073 22 Q CB -0.172 28.572 28.738 0.010 0.000 1.165 22 Q HN -0.361 7.905 8.270 0.024 0.018 0.465 23 G N -0.390 108.426 108.800 0.027 0.000 2.234 23 G HA2 -0.468 nan 3.960 nan 0.000 0.235 23 G HA3 -0.468 nan 3.960 nan 0.000 0.235 23 G C -0.389 174.528 174.900 0.029 0.000 0.997 23 G CA -0.431 44.683 45.100 0.024 0.000 0.623 23 G HN -0.134 8.007 8.290 0.034 0.169 0.514 24 K N 3.394 123.819 120.400 0.041 0.000 2.412 24 K HA 0.281 nan 4.320 nan 0.000 0.281 24 K C -2.148 174.492 176.600 0.066 0.000 1.027 24 K CA -2.173 54.142 56.287 0.046 0.000 0.989 24 K CB 0.555 33.084 32.500 0.049 0.000 0.935 24 K HN -0.510 7.764 8.250 0.040 0.000 0.475 25 P HA 0.120 nan 4.420 nan 0.000 0.271 25 P C -1.632 175.709 177.300 0.067 0.000 1.218 25 P CA 0.431 63.528 63.100 -0.006 0.000 0.780 25 P CB 0.135 31.813 31.700 -0.038 0.000 0.901 26 Y N 0.887 121.178 120.300 -0.015 0.000 2.581 26 Y HA 0.330 nan 4.550 nan 0.000 0.345 26 Y C -2.284 173.603 175.900 -0.022 0.000 1.036 26 Y CA -2.290 55.797 58.100 -0.021 0.000 1.042 26 Y CB 2.619 41.066 38.460 -0.022 0.000 1.289 26 Y HN 0.415 8.495 8.280 -0.334 0.000 0.471 27 S N -0.030 115.772 115.700 0.169 0.000 2.571 27 S HA 0.681 nan 4.470 nan 0.000 0.284 27 S C -1.720 172.958 174.600 0.131 0.000 1.128 27 S CA -0.321 57.929 58.200 0.083 0.000 0.970 27 S CB 2.186 65.386 63.200 0.000 0.000 1.039 27 S HN 0.118 8.552 8.310 0.208 0.000 0.485 28 L N 4.996 126.293 121.223 0.123 0.000 2.356 28 L HA 0.321 nan 4.340 nan 0.000 0.277 28 L C -1.765 175.087 176.870 -0.030 0.000 0.996 28 L CA -0.872 53.995 54.840 0.044 0.000 0.822 28 L CB 2.819 44.925 42.059 0.078 0.000 1.256 28 L HN 0.851 9.160 8.230 0.132 0.000 0.413 29 N N 4.329 122.941 118.700 -0.147 0.000 2.455 29 N HA 0.319 nan 4.740 nan 0.000 0.280 29 N C -1.564 173.871 175.510 -0.125 0.000 1.055 29 N CA 0.056 52.958 53.050 -0.248 0.000 0.961 29 N CB 1.429 39.465 38.487 -0.751 0.000 1.121 29 N HN 0.499 8.779 8.380 -0.168 0.000 0.476 30 E N 2.731 122.935 120.200 0.008 0.000 2.222 30 E HA 0.601 nan 4.350 nan 0.000 0.267 30 E C -2.407 174.252 176.600 0.099 0.000 0.884 30 E CA -1.240 55.182 56.400 0.036 0.000 0.764 30 E CB 3.877 33.598 29.700 0.036 0.000 1.169 30 E HN 0.660 9.070 8.360 0.084 0.000 0.413 31 Q N 3.515 123.360 119.800 0.074 0.000 2.397 31 Q HA 0.659 nan 4.340 nan 0.000 0.275 31 Q C -2.089 173.931 176.000 0.033 0.000 1.090 31 Q CA -1.388 54.471 55.803 0.092 0.000 0.809 31 Q CB 4.069 32.890 28.738 0.138 0.000 1.362 31 Q HN 0.675 8.972 8.270 0.046 0.000 0.431 32 L N 2.114 123.341 121.223 0.007 0.000 2.360 32 L HA 0.729 nan 4.340 nan 0.000 0.271 32 L C -0.771 176.053 176.870 -0.077 0.000 1.057 32 L CA -1.030 53.774 54.840 -0.060 0.000 0.803 32 L CB 2.128 44.130 42.059 -0.095 0.000 1.207 32 L HN 0.351 8.596 8.230 0.025 0.000 0.445 33 C N -2.532 116.678 119.300 -0.150 0.000 3.332 33 C HA 0.653 nan 4.460 nan 0.000 0.329 33 C C -2.301 172.544 174.990 -0.242 0.000 1.434 33 C CA -2.393 56.554 59.018 -0.118 0.000 1.314 33 C CB 2.917 30.622 27.740 -0.057 0.000 1.664 33 C HN 0.303 8.420 8.230 -0.187 0.000 0.457 34 Y N -1.869 118.448 120.300 0.027 0.000 2.352 34 Y HA 0.592 nan 4.550 nan 0.000 0.339 34 Y C -1.265 174.655 175.900 0.033 0.000 0.992 34 Y CA -1.089 57.032 58.100 0.034 0.000 1.100 34 Y CB 2.497 40.984 38.460 0.046 0.000 1.192 34 Y HN 0.320 8.716 8.280 0.194 0.000 0.458 35 V N 3.845 123.869 119.914 0.184 0.000 2.540 35 V HA 0.353 nan 4.120 nan 0.000 0.302 35 V C -1.714 174.454 176.094 0.122 0.000 1.035 35 V CA -1.655 60.716 62.300 0.118 0.000 0.873 35 V CB 2.554 34.417 31.823 0.066 0.000 0.992 35 V HN 0.672 8.972 8.190 0.182 0.000 0.428 36 D N 6.276 126.734 120.400 0.095 0.000 2.365 36 D HA 0.247 nan 4.640 nan 0.000 0.237 36 D C -0.148 176.187 176.300 0.058 0.000 1.190 36 D CA -0.607 53.437 54.000 0.075 0.000 0.867 36 D CB 0.583 41.416 40.800 0.055 0.000 1.050 36 D HN -0.077 8.346 8.370 0.088 0.000 0.491 37 L N 4.432 125.689 121.223 0.056 0.000 2.741 37 L HA 0.181 nan 4.340 nan 0.000 0.237 37 L C 0.753 177.640 176.870 0.028 0.000 1.178 37 L CA -0.654 54.212 54.840 0.043 0.000 0.973 37 L CB -0.300 41.788 42.059 0.048 0.000 1.255 37 L HN 0.078 8.348 8.230 0.067 0.000 0.498 38 G N -1.129 107.682 108.800 0.020 0.000 2.143 38 G HA2 -0.464 nan 3.960 nan 0.000 0.248 38 G HA3 -0.464 nan 3.960 nan 0.000 0.248 38 G C -0.447 174.449 174.900 -0.008 0.000 0.991 38 G CA 0.450 45.551 45.100 0.002 0.000 0.689 38 G HN 0.022 8.519 8.290 0.025 -0.192 0.522 39 N N -0.567 118.133 118.700 -0.000 0.000 2.431 39 N HA 0.060 nan 4.740 nan 0.000 0.289 39 N C 0.106 175.578 175.510 -0.062 0.000 1.277 39 N CA -0.550 52.494 53.050 -0.010 0.000 0.972 39 N CB 0.972 39.474 38.487 0.025 0.000 1.143 39 N HN -0.243 8.104 8.380 0.017 0.043 0.578 40 E N -1.425 118.718 120.200 -0.095 0.000 2.204 40 E HA -0.134 nan 4.350 nan 0.000 0.194 40 E C -1.041 175.224 176.600 -0.559 0.000 0.989 40 E CA 2.010 58.243 56.400 -0.278 0.000 0.824 40 E CB 0.197 29.762 29.700 -0.224 0.000 0.756 40 E HN 0.385 8.720 8.360 -0.041 0.000 0.477 41 Y N -2.877 117.427 120.300 0.007 0.000 2.553 41 Y HA 0.224 nan 4.550 nan 0.000 0.347 41 Y C -2.449 173.464 175.900 0.023 0.000 1.019 41 Y CA -3.313 54.785 58.100 -0.003 0.000 1.032 41 Y CB 0.799 39.253 38.460 -0.011 0.000 1.284 41 Y HN -0.739 7.571 8.280 0.051 0.000 0.466 42 P HA -0.020 nan 4.420 nan 0.000 0.268 42 P C -1.520 175.951 177.300 0.285 0.000 1.208 42 P CA -0.112 63.100 63.100 0.186 0.000 0.777 42 P CB 0.201 31.994 31.700 0.154 0.000 0.875 43 V N -2.032 118.038 119.914 0.260 0.000 2.732 43 V HA 0.392 nan 4.120 nan 0.000 0.310 43 V C -0.778 175.409 176.094 0.156 0.000 1.053 43 V CA -2.598 59.835 62.300 0.222 0.000 0.957 43 V CB 2.156 34.050 31.823 0.119 0.000 1.018 43 V HN 0.407 8.717 8.190 0.199 0.000 0.452 44 L N 2.962 124.194 121.223 0.016 0.000 2.367 44 L HA 0.397 nan 4.340 nan 0.000 0.275 44 L C -0.489 176.305 176.870 -0.127 0.000 1.129 44 L CA 0.736 55.430 54.840 -0.243 0.000 0.839 44 L CB 0.247 42.156 42.059 -0.251 0.000 1.133 44 L HN 0.066 8.342 8.230 0.077 0.000 0.453 45 V N 8.222 128.048 119.914 -0.148 0.000 2.709 45 V HA 0.299 nan 4.120 nan 0.000 0.308 45 V C -1.479 174.564 176.094 -0.084 0.000 1.062 45 V CA -1.250 61.001 62.300 -0.081 0.000 0.901 45 V CB 3.643 35.436 31.823 -0.049 0.000 1.003 45 V HN 0.538 8.591 8.190 -0.229 0.000 0.425 46 K N 5.000 125.367 120.400 -0.055 0.000 2.234 46 K HA 0.509 nan 4.320 nan 0.000 0.282 46 K C -0.753 175.828 176.600 -0.031 0.000 1.039 46 K CA -0.248 56.016 56.287 -0.040 0.000 0.928 46 K CB 0.673 33.158 32.500 -0.025 0.000 1.039 46 K HN 0.188 8.412 8.250 -0.044 0.000 0.470 47 I N 5.638 126.196 120.570 -0.020 0.000 2.404 47 I HA 0.146 nan 4.170 nan 0.000 0.293 47 I C -1.099 175.016 176.117 -0.004 0.000 0.992 47 I CA -0.830 60.464 61.300 -0.010 0.000 1.149 47 I CB 3.015 41.025 38.000 0.016 0.000 1.315 47 I HN 0.748 8.951 8.210 -0.013 0.000 0.446 48 T N 8.065 122.608 114.554 -0.019 0.000 2.749 48 T HA 0.450 nan 4.350 nan 0.000 0.287 48 T C -0.505 174.168 174.700 -0.046 0.000 0.970 48 T CA -0.515 61.564 62.100 -0.035 0.000 0.980 48 T CB 0.079 68.922 68.868 -0.041 0.000 0.924 48 T HN 0.317 8.543 8.240 -0.024 0.000 0.456 49 L N 5.655 126.827 121.223 -0.085 0.000 2.472 49 L HA 0.050 nan 4.340 nan 0.000 0.260 49 L C -0.032 176.764 176.870 -0.124 0.000 1.209 49 L CA 0.213 54.980 54.840 -0.121 0.000 0.817 49 L CB 0.607 42.527 42.059 -0.232 0.000 1.106 49 L HN 0.570 8.737 8.230 -0.106 0.000 0.479 50 D N -0.200 120.129 120.400 -0.119 0.000 2.354 50 D HA 0.069 nan 4.640 nan 0.000 0.247 50 D C -0.358 175.870 176.300 -0.121 0.000 1.138 50 D CA -0.311 53.630 54.000 -0.099 0.000 0.958 50 D CB 1.181 41.937 40.800 -0.075 0.000 1.144 50 D HN -0.445 8.070 8.370 -0.125 -0.219 0.458 51 E N 0.401 120.546 120.200 -0.092 0.000 2.529 51 E HA -0.307 nan 4.350 nan 0.000 0.259 51 E C 0.885 177.430 176.600 -0.090 0.000 0.966 51 E CA 1.703 58.050 56.400 -0.088 0.000 0.937 51 E CB 0.255 29.921 29.700 -0.056 0.000 0.923 51 E HN 0.314 8.630 8.360 -0.074 0.000 0.468 52 G N 4.704 113.445 108.800 -0.098 0.000 2.168 52 G HA2 -0.528 nan 3.960 nan 0.000 0.263 52 G HA3 -0.528 nan 3.960 nan 0.000 0.263 52 G C -0.516 174.325 174.900 -0.098 0.000 0.977 52 G CA 0.042 45.093 45.100 -0.081 0.000 0.659 52 G HN 0.571 8.796 8.290 -0.109 0.000 0.533 53 Q N 0.497 120.209 119.800 -0.147 0.000 2.257 53 Q HA 0.271 nan 4.340 nan 0.000 0.255 53 Q C -1.777 174.107 176.000 -0.193 0.000 0.920 53 Q CA -2.897 52.801 55.803 -0.175 0.000 0.927 53 Q CB 1.381 29.990 28.738 -0.216 0.000 1.229 53 Q HN -0.451 7.668 8.270 -0.171 0.049 0.433 54 P HA 0.049 nan 4.420 nan 0.000 0.272 54 P C -1.921 175.320 177.300 -0.098 0.000 1.240 54 P CA -0.232 62.852 63.100 -0.026 0.000 0.791 54 P CB 0.806 32.504 31.700 -0.003 0.000 0.978 55 A N -0.822 122.077 122.820 0.130 0.000 2.498 55 A HA -0.124 nan 4.320 nan 0.000 0.239 55 A C -0.004 177.555 177.584 -0.042 0.000 1.068 55 A CA 0.265 52.359 52.037 0.095 0.000 0.766 55 A CB 0.290 19.423 19.000 0.221 0.000 1.003 55 A HN -0.043 8.310 8.150 0.340 0.000 0.497 56 Y N 0.729 121.035 120.300 0.010 0.000 2.610 56 Y HA -0.296 nan 4.550 nan 0.000 0.332 56 Y C 0.201 176.153 175.900 0.086 0.000 1.201 56 Y CA 1.270 59.357 58.100 -0.021 0.000 1.465 56 Y CB 0.521 38.807 38.460 -0.290 0.000 1.283 56 Y HN -0.331 8.173 8.280 -0.050 -0.254 0.563 57 A N 5.358 128.374 122.820 0.327 0.000 2.406 57 A HA 0.268 nan 4.320 nan 0.000 0.243 57 A C -2.298 175.470 177.584 0.307 0.000 1.082 57 A CA -1.555 50.634 52.037 0.254 0.000 0.786 57 A CB -0.707 18.411 19.000 0.196 0.000 1.029 57 A HN 0.503 8.875 8.150 0.369 0.000 0.495 58 P HA -0.033 nan 4.420 nan 0.000 0.265 58 P C -1.100 176.296 177.300 0.160 0.000 1.187 58 P CA 0.979 64.190 63.100 0.185 0.000 0.766 58 P CB -0.042 31.726 31.700 0.113 0.000 0.820 59 G N 0.874 109.764 108.800 0.151 0.000 2.359 59 G HA2 -0.122 nan 3.960 nan 0.000 0.293 59 G HA3 -0.122 nan 3.960 nan 0.000 0.293 59 G C -3.157 171.703 174.900 -0.066 0.000 1.300 59 G CA -0.369 44.717 45.100 -0.025 0.000 0.888 59 G HN -0.027 8.385 8.290 0.203 0.000 0.541 60 L N -0.087 120.993 121.223 -0.239 0.000 2.307 60 L HA 0.764 nan 4.340 nan 0.000 0.282 60 L C -0.921 175.708 176.870 -0.401 0.000 1.051 60 L CA -0.273 54.467 54.840 -0.166 0.000 0.804 60 L CB 1.172 43.177 42.059 -0.090 0.000 1.197 60 L HN 0.065 8.142 8.230 -0.255 0.000 0.431 61 Y N 1.092 121.380 120.300 -0.021 0.000 2.615 61 Y HA 0.638 nan 4.550 nan 0.000 0.341 61 Y C -1.814 174.070 175.900 -0.027 0.000 1.089 61 Y CA -1.210 56.864 58.100 -0.044 0.000 1.049 61 Y CB 4.515 42.896 38.460 -0.131 0.000 1.296 61 Y HN 0.742 9.105 8.280 0.138 0.000 0.470 62 T N -0.331 114.321 114.554 0.162 0.000 2.858 62 T HA 0.651 nan 4.350 nan 0.000 0.285 62 T C -1.886 172.876 174.700 0.103 0.000 1.052 62 T CA -2.444 59.722 62.100 0.110 0.000 1.009 62 T CB 3.042 71.965 68.868 0.091 0.000 1.241 62 T HN 0.482 8.833 8.240 0.185 0.000 0.542 63 V N 2.469 122.443 119.914 0.099 0.000 2.432 63 V HA 0.313 nan 4.120 nan 0.000 0.275 63 V C -0.467 175.722 176.094 0.158 0.000 1.043 63 V CA -0.564 61.790 62.300 0.090 0.000 0.925 63 V CB -0.069 31.807 31.823 0.089 0.000 0.985 63 V HN 0.383 8.637 8.190 0.106 0.000 0.466 64 H N 7.015 126.108 119.070 0.038 0.000 2.615 64 H HA 0.093 nan 4.556 nan 0.000 0.363 64 H C 1.320 176.716 175.328 0.113 0.000 1.148 64 H CA -0.157 55.933 56.048 0.070 0.000 1.401 64 H CB 3.246 33.035 29.762 0.046 0.000 1.461 64 H HN 0.362 8.641 8.280 0.176 0.107 0.588 65 L N 4.750 125.745 121.223 -0.380 0.000 2.127 65 L HA -0.268 nan 4.340 nan 0.000 0.211 65 L C 1.690 178.582 176.870 0.036 0.000 1.089 65 L CA 2.480 57.276 54.840 -0.073 0.000 0.757 65 L CB -0.073 41.861 42.059 -0.208 0.000 0.899 65 L HN 0.595 8.296 8.230 -0.881 0.000 0.434 66 S N -1.637 114.038 115.700 -0.043 0.000 2.537 66 S HA -0.278 nan 4.470 nan 0.000 0.240 66 S C 2.217 176.823 174.600 0.009 0.000 0.981 66 S CA 2.198 60.456 58.200 0.098 0.000 0.948 66 S CB -0.452 62.906 63.200 0.264 0.000 0.759 66 S HN -0.435 7.697 8.310 -0.259 0.022 0.531 67 S N 2.999 118.612 115.700 -0.145 0.000 2.453 67 S HA -0.139 nan 4.470 nan 0.000 0.231 67 S C -0.698 173.595 174.600 -0.511 0.000 1.005 67 S CA 3.001 60.950 58.200 -0.418 0.000 0.949 67 S CB 0.395 63.139 63.200 -0.761 0.000 0.774 67 S HN -0.387 7.686 8.310 -0.106 0.174 0.510 68 F N 0.115 120.067 119.950 0.003 0.000 2.470 68 F HA 0.467 nan 4.527 nan 0.000 0.329 68 F C -0.917 174.882 175.800 -0.002 0.000 1.072 68 F CA -1.101 56.898 58.000 -0.002 0.000 0.989 68 F CB 2.579 41.573 39.000 -0.010 0.000 1.193 68 F HN -0.659 7.612 8.300 0.033 0.049 0.481 69 K N -1.940 118.570 120.400 0.183 0.000 2.555 69 K HA 0.426 nan 4.320 nan 0.000 0.279 69 K C -2.180 174.472 176.600 0.086 0.000 0.986 69 K CA -1.371 54.975 56.287 0.099 0.000 0.880 69 K CB 3.374 35.904 32.500 0.051 0.000 1.474 69 K HN 0.527 8.903 8.250 0.210 0.000 0.433 70 V N 1.387 121.332 119.914 0.052 0.000 2.461 70 V HA 0.371 nan 4.120 nan 0.000 0.275 70 V C 0.265 176.374 176.094 0.026 0.000 1.047 70 V CA -0.314 62.010 62.300 0.041 0.000 0.955 70 V CB -0.715 31.123 31.823 0.025 0.000 0.988 70 V HN 0.319 8.534 8.190 0.042 0.000 0.471 71 G N 5.570 114.392 108.800 0.037 0.000 2.621 71 G HA2 0.375 nan 3.960 nan 0.000 0.271 71 G HA3 0.375 nan 3.960 nan 0.000 0.271 71 G C 0.413 175.284 174.900 -0.049 0.000 1.236 71 G CA -0.882 44.227 45.100 0.015 0.000 0.958 71 G HN 0.185 8.510 8.290 0.059 0.000 0.512 72 Q N -0.719 118.981 119.800 -0.167 0.000 2.436 72 Q HA -0.183 nan 4.340 nan 0.000 0.209 72 Q C 0.602 176.325 176.000 -0.462 0.000 0.965 72 Q CA 2.555 58.154 55.803 -0.340 0.000 0.910 72 Q CB -0.256 28.190 28.738 -0.487 0.000 0.980 72 Q HN 0.644 8.824 8.270 -0.151 0.000 0.491 73 F N -1.310 118.643 119.950 0.004 0.000 2.641 73 F HA 0.235 nan 4.527 nan 0.000 0.302 73 F C 0.219 176.021 175.800 0.003 0.000 1.098 73 F CA -0.698 57.304 58.000 0.003 0.000 1.318 73 F CB -0.347 38.655 39.000 0.003 0.000 1.035 73 F HN -0.479 7.800 8.300 0.015 0.030 0.551 74 G N -0.385 108.478 108.800 0.106 0.000 2.179 74 G HA2 -0.364 nan 3.960 nan 0.000 0.260 74 G HA3 -0.364 nan 3.960 nan 0.000 0.260 74 G C -0.717 174.226 174.900 0.072 0.000 0.977 74 G CA 0.030 45.173 45.100 0.071 0.000 0.641 74 G HN -0.350 7.803 8.290 0.049 0.167 0.533 75 S N -0.462 115.299 115.700 0.100 0.000 2.654 75 S HA 0.179 nan 4.470 nan 0.000 0.283 75 S C -0.855 173.788 174.600 0.071 0.000 1.180 75 S CA -1.518 56.727 58.200 0.076 0.000 1.021 75 S CB 1.925 65.175 63.200 0.083 0.000 1.018 75 S HN -0.442 7.901 8.310 0.148 0.057 0.532 76 L N 1.361 122.616 121.223 0.053 0.000 2.397 76 L HA 0.335 nan 4.340 nan 0.000 0.271 76 L C -1.275 175.659 176.870 0.106 0.000 1.148 76 L CA 0.555 55.435 54.840 0.067 0.000 0.825 76 L CB 0.694 42.767 42.059 0.023 0.000 1.117 76 L HN 0.276 8.530 8.230 0.039 0.000 0.456 77 M N 5.021 124.706 119.600 0.141 0.000 2.631 77 M HA 0.268 nan 4.480 nan 0.000 0.288 77 M C -1.659 174.750 176.300 0.182 0.000 1.260 77 M CA -0.991 54.393 55.300 0.140 0.000 0.842 77 M CB 4.767 37.423 32.600 0.093 0.000 1.743 77 M HN 0.584 8.965 8.290 0.151 0.000 0.461 78 I N 0.321 120.955 120.570 0.106 0.000 2.342 78 I HA -0.003 nan 4.170 nan 0.000 0.291 78 I C -0.841 175.252 176.117 -0.040 0.000 1.010 78 I CA 0.480 61.767 61.300 -0.022 0.000 1.308 78 I CB 0.797 38.756 38.000 -0.068 0.000 1.400 78 I HN 0.029 8.293 8.210 0.091 0.000 0.488 79 D N 9.283 129.636 120.400 -0.078 0.000 2.165 79 D HA 0.009 nan 4.640 nan 0.000 0.213 79 D C -0.482 175.774 176.300 -0.074 0.000 0.983 79 D CA 1.383 55.350 54.000 -0.056 0.000 0.881 79 D CB 1.377 42.150 40.800 -0.045 0.000 1.028 79 D HN 0.643 8.836 8.370 -0.124 0.102 0.457 80 R N -2.596 117.843 120.500 -0.102 0.000 2.651 80 R HA 0.208 nan 4.340 nan 0.000 0.278 80 R C -2.064 174.160 176.300 -0.127 0.000 1.010 80 R CA -1.570 54.476 56.100 -0.090 0.000 0.896 80 R CB 2.870 33.133 30.300 -0.061 0.000 1.211 80 R HN -0.601 7.594 8.270 -0.126 0.000 0.456 81 L N 3.531 124.686 121.223 -0.114 0.000 2.456 81 L HA -0.007 nan 4.340 nan 0.000 0.277 81 L C -0.988 175.834 176.870 -0.081 0.000 1.124 81 L CA 0.040 54.800 54.840 -0.135 0.000 0.880 81 L CB 0.028 42.022 42.059 -0.109 0.000 1.192 81 L HN 0.376 8.553 8.230 -0.088 0.000 0.463 82 R N 5.801 126.257 120.500 -0.072 0.000 2.387 82 R HA 0.549 nan 4.340 nan 0.000 0.314 82 R C -1.334 174.969 176.300 0.005 0.000 0.958 82 R CA -1.452 54.659 56.100 0.018 0.000 0.846 82 R CB 1.796 32.125 30.300 0.048 0.000 1.147 82 R HN 0.490 8.685 8.270 -0.126 0.000 0.447 83 L N 4.021 125.215 121.223 -0.048 0.000 2.330 83 L HA 0.829 nan 4.340 nan 0.000 0.271 83 L C -0.765 176.128 176.870 0.038 0.000 1.013 83 L CA -0.946 53.794 54.840 -0.168 0.000 0.816 83 L CB 1.848 43.427 42.059 -0.801 0.000 1.287 83 L HN 0.021 8.310 8.230 0.098 0.000 0.435 84 V N -3.652 116.352 119.914 0.149 0.000 2.876 84 V HA 0.668 nan 4.120 nan 0.000 0.312 84 V C -2.573 173.691 176.094 0.282 0.000 1.085 84 V CA -4.211 58.218 62.300 0.214 0.000 0.945 84 V CB 2.845 34.753 31.823 0.142 0.000 1.017 84 V HN 0.734 9.009 8.190 0.142 0.000 0.428 85 P HA 0.088 nan 4.420 nan 0.000 0.268 85 P C -1.302 175.975 177.300 -0.038 0.000 1.204 85 P CA -0.234 62.836 63.100 -0.049 0.000 0.768 85 P CB -0.141 31.523 31.700 -0.061 0.000 0.842 86 A N 0.000 122.755 122.820 -0.109 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 86 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 86 A HN 0.000 8.003 8.150 -0.245 0.000 0.486