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 1vqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYIDLGNE YPVLVKMTLD 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 0.039 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 3.446 124.054 120.570 0.064 0.000 2.416 2 I HA 0.091 nan 4.170 nan 0.000 0.288 2 I C -1.093 175.062 176.117 0.064 0.000 1.051 2 I CA -0.124 61.216 61.300 0.066 0.000 1.375 2 I CB 0.347 38.398 38.000 0.084 0.000 1.407 2 I HN 0.374 8.631 8.210 0.077 0.000 0.516 3 K N 7.446 127.880 120.400 0.058 0.000 2.248 3 K HA 0.443 nan 4.320 nan 0.000 0.281 3 K C -1.782 174.864 176.600 0.076 0.000 1.054 3 K CA -0.369 55.955 56.287 0.062 0.000 0.903 3 K CB 0.851 33.380 32.500 0.050 0.000 1.077 3 K HN 0.200 8.483 8.250 0.054 0.000 0.474 4 V N 6.573 126.543 119.914 0.094 0.000 2.604 4 V HA 0.689 nan 4.120 nan 0.000 0.305 4 V C -2.098 174.090 176.094 0.156 0.000 1.043 4 V CA -1.486 60.874 62.300 0.100 0.000 0.888 4 V CB 2.889 34.738 31.823 0.044 0.000 0.995 4 V HN 0.563 8.815 8.190 0.103 0.000 0.429 5 E N 5.375 125.676 120.200 0.168 0.000 2.234 5 E HA 0.764 nan 4.350 nan 0.000 0.266 5 E C -1.767 174.962 176.600 0.215 0.000 0.877 5 E CA -2.026 54.494 56.400 0.199 0.000 0.758 5 E CB 3.948 33.743 29.700 0.159 0.000 1.170 5 E HN 0.894 9.248 8.360 0.167 0.106 0.415 6 I N 7.024 127.736 120.570 0.237 0.000 2.304 6 I HA 0.354 nan 4.170 nan 0.000 0.291 6 I C -0.648 175.584 176.117 0.191 0.000 1.018 6 I CA -2.037 59.378 61.300 0.192 0.000 1.260 6 I CB -0.519 37.605 38.000 0.207 0.000 1.390 6 I HN 0.598 8.994 8.210 0.311 0.000 0.475 7 K N 7.984 128.503 120.400 0.197 0.000 2.138 7 K HA 0.230 nan 4.320 nan 0.000 0.251 7 K C -0.526 176.145 176.600 0.118 0.000 1.015 7 K CA -2.449 53.933 56.287 0.159 0.000 0.917 7 K CB -1.178 31.442 32.500 0.200 0.000 1.021 7 K HN 0.195 8.952 8.250 0.230 -0.368 0.485 8 P HA -0.193 nan 4.420 nan 0.000 0.217 8 P C 1.351 178.688 177.300 0.061 0.000 1.151 8 P CA 2.774 65.913 63.100 0.066 0.000 0.849 8 P CB 0.094 31.822 31.700 0.047 0.000 0.787 9 S N -5.862 109.878 115.700 0.068 0.000 2.555 9 S HA -0.140 nan 4.470 nan 0.000 0.230 9 S C 1.010 175.643 174.600 0.055 0.000 0.978 9 S CA 1.795 60.029 58.200 0.057 0.000 0.934 9 S CB -0.638 62.601 63.200 0.065 0.000 0.766 9 S HN -0.031 8.307 8.310 0.080 0.019 0.533 10 Q N -0.173 119.670 119.800 0.071 0.000 2.198 10 Q HA 0.230 nan 4.340 nan 0.000 0.209 10 Q C -0.117 175.923 176.000 0.067 0.000 0.848 10 Q CA -0.541 55.299 55.803 0.062 0.000 0.974 10 Q CB 0.480 29.260 28.738 0.070 0.000 1.115 10 Q HN -0.375 7.755 8.270 0.087 0.192 0.494 11 A N -0.920 121.936 122.820 0.059 0.000 2.216 11 A HA -0.129 nan 4.320 nan 0.000 0.214 11 A C -0.223 177.376 177.584 0.025 0.000 1.160 11 A CA 1.386 53.459 52.037 0.058 0.000 0.725 11 A CB 0.112 19.139 19.000 0.045 0.000 0.784 11 A HN -0.641 7.466 8.150 0.052 0.074 0.472 12 Q N -2.944 116.855 119.800 -0.002 0.000 2.351 12 Q HA 0.246 nan 4.340 nan 0.000 0.273 12 Q C -1.623 174.380 176.000 0.004 0.000 1.077 12 Q CA -1.139 54.614 55.803 -0.082 0.000 0.843 12 Q CB 3.207 31.867 28.738 -0.129 0.000 1.367 12 Q HN -0.347 7.855 8.270 0.013 0.076 0.449 13 F N -3.522 116.426 119.950 -0.003 0.000 2.523 13 F HA 0.778 nan 4.527 nan 0.000 0.329 13 F C -0.600 175.197 175.800 -0.006 0.000 1.061 13 F CA -3.168 54.828 58.000 -0.006 0.000 0.967 13 F CB 1.750 40.740 39.000 -0.016 0.000 1.218 13 F HN -0.100 7.846 8.300 -0.590 0.000 0.480 14 T N -2.992 111.746 114.554 0.306 0.000 2.950 14 T HA 0.314 nan 4.350 nan 0.000 0.288 14 T C -1.394 173.464 174.700 0.262 0.000 1.035 14 T CA -1.491 60.739 62.100 0.216 0.000 1.028 14 T CB 2.526 71.453 68.868 0.099 0.000 1.109 14 T HN 0.513 8.914 8.240 0.269 0.000 0.514 15 T N 2.765 117.429 114.554 0.184 0.000 2.841 15 T HA 0.687 nan 4.350 nan 0.000 0.285 15 T C -1.140 173.600 174.700 0.067 0.000 0.991 15 T CA -0.687 61.488 62.100 0.124 0.000 0.966 15 T CB 0.985 69.937 68.868 0.140 0.000 0.962 15 T HN 0.092 8.417 8.240 0.141 0.000 0.438 16 R N 5.119 125.652 120.500 0.055 0.000 2.732 16 R HA 0.564 nan 4.340 nan 0.000 0.278 16 R C -1.395 174.911 176.300 0.011 0.000 0.976 16 R CA -2.146 53.981 56.100 0.045 0.000 0.963 16 R CB 2.602 32.949 30.300 0.078 0.000 1.150 16 R HN 0.758 9.064 8.270 0.060 0.000 0.478 17 S N 0.048 115.696 115.700 -0.087 0.000 2.685 17 S HA 0.729 nan 4.470 nan 0.000 0.282 17 S C -1.115 173.168 174.600 -0.529 0.000 1.159 17 S CA -0.897 57.100 58.200 -0.338 0.000 0.833 17 S CB 2.718 65.781 63.200 -0.228 0.000 1.151 17 S HN 0.039 8.315 8.310 -0.057 0.000 0.485 18 G N -0.475 107.750 108.800 -0.958 0.000 2.336 18 G HA2 -0.010 nan 3.960 nan 0.000 0.286 18 G HA3 -0.010 nan 3.960 nan 0.000 0.286 18 G C -3.559 170.985 174.900 -0.595 0.000 1.269 18 G CA 0.879 45.580 45.100 -0.664 0.000 0.873 18 G HN -0.324 7.336 8.290 -1.048 0.000 0.494 19 V N 0.289 120.143 119.914 -0.100 0.000 2.638 19 V HA 0.504 nan 4.120 nan 0.000 0.306 19 V C -0.360 175.867 176.094 0.222 0.000 1.052 19 V CA -1.296 61.047 62.300 0.071 0.000 0.885 19 V CB 2.809 34.639 31.823 0.011 0.000 0.999 19 V HN 0.016 8.210 8.190 0.007 0.000 0.424 20 S N 7.162 122.999 115.700 0.229 0.000 2.587 20 S HA 0.082 nan 4.470 nan 0.000 0.260 20 S C 1.411 176.054 174.600 0.071 0.000 1.353 20 S CA 0.105 58.384 58.200 0.131 0.000 0.995 20 S CB 1.198 64.450 63.200 0.087 0.000 0.912 20 S HN 0.612 9.066 8.310 0.239 0.000 0.568 21 R N 2.133 122.657 120.500 0.039 0.000 2.133 21 R HA -0.153 nan 4.340 nan 0.000 0.247 21 R C 0.925 177.237 176.300 0.021 0.000 1.151 21 R CA 2.359 58.473 56.100 0.024 0.000 0.971 21 R CB -0.958 29.348 30.300 0.010 0.000 0.866 21 R HN 0.706 8.992 8.270 0.026 0.000 0.447 22 Q N -2.397 117.416 119.800 0.020 0.000 2.206 22 Q HA 0.117 nan 4.340 nan 0.000 0.265 22 Q C 0.312 176.323 176.000 0.019 0.000 0.866 22 Q CA -1.197 54.615 55.803 0.016 0.000 1.073 22 Q CB -0.193 28.551 28.738 0.010 0.000 1.165 22 Q HN -0.373 7.890 8.270 0.022 0.020 0.465 23 G N -0.101 108.715 108.800 0.026 0.000 2.254 23 G HA2 -0.458 nan 3.960 nan 0.000 0.225 23 G HA3 -0.458 nan 3.960 nan 0.000 0.225 23 G C -0.404 174.513 174.900 0.029 0.000 1.003 23 G CA -0.471 44.643 45.100 0.023 0.000 0.622 23 G HN -0.009 8.243 8.290 0.033 0.058 0.507 24 K N 3.884 124.308 120.400 0.040 0.000 2.416 24 K HA 0.274 nan 4.320 nan 0.000 0.283 24 K C -2.104 174.539 176.600 0.071 0.000 1.037 24 K CA -2.111 54.205 56.287 0.048 0.000 0.995 24 K CB 0.534 33.064 32.500 0.050 0.000 0.938 24 K HN -0.468 7.806 8.250 0.040 0.000 0.475 25 P HA 0.129 nan 4.420 nan 0.000 0.271 25 P C -1.639 175.704 177.300 0.071 0.000 1.218 25 P CA 0.449 63.549 63.100 -0.001 0.000 0.780 25 P CB 0.127 31.804 31.700 -0.037 0.000 0.901 26 Y N 0.478 120.769 120.300 -0.015 0.000 2.588 26 Y HA 0.327 nan 4.550 nan 0.000 0.343 26 Y C -2.286 173.601 175.900 -0.022 0.000 1.065 26 Y CA -2.268 55.819 58.100 -0.021 0.000 1.038 26 Y CB 2.552 40.998 38.460 -0.022 0.000 1.297 26 Y HN 0.388 8.471 8.280 -0.329 0.000 0.467 27 S N 0.300 116.087 115.700 0.145 0.000 2.571 27 S HA 0.680 nan 4.470 nan 0.000 0.284 27 S C -1.698 172.973 174.600 0.120 0.000 1.128 27 S CA -0.265 57.977 58.200 0.070 0.000 0.970 27 S CB 2.029 65.227 63.200 -0.004 0.000 1.039 27 S HN 0.152 8.576 8.310 0.189 0.000 0.485 28 L N 5.410 126.703 121.223 0.117 0.000 2.356 28 L HA 0.322 nan 4.340 nan 0.000 0.277 28 L C -1.758 175.091 176.870 -0.034 0.000 0.996 28 L CA -0.875 53.991 54.840 0.042 0.000 0.822 28 L CB 2.824 44.932 42.059 0.082 0.000 1.256 28 L HN 0.853 9.155 8.230 0.120 0.000 0.413 29 N N 4.396 123.006 118.700 -0.150 0.000 2.438 29 N HA 0.343 nan 4.740 nan 0.000 0.282 29 N C -1.560 173.876 175.510 -0.124 0.000 1.037 29 N CA 0.045 52.946 53.050 -0.248 0.000 0.942 29 N CB 1.496 39.529 38.487 -0.756 0.000 1.136 29 N HN 0.507 8.783 8.380 -0.173 0.000 0.481 30 E N 2.566 122.768 120.200 0.004 0.000 2.222 30 E HA 0.592 nan 4.350 nan 0.000 0.267 30 E C -2.375 174.282 176.600 0.095 0.000 0.884 30 E CA -1.236 55.184 56.400 0.034 0.000 0.764 30 E CB 3.759 33.480 29.700 0.035 0.000 1.169 30 E HN 0.728 9.133 8.360 0.075 0.000 0.413 31 Q N 3.672 123.515 119.800 0.071 0.000 2.389 31 Q HA 0.654 nan 4.340 nan 0.000 0.277 31 Q C -2.047 173.972 176.000 0.030 0.000 1.082 31 Q CA -1.246 54.610 55.803 0.089 0.000 0.810 31 Q CB 4.056 32.878 28.738 0.139 0.000 1.374 31 Q HN 0.681 8.975 8.270 0.041 0.000 0.422 32 L N 2.610 123.836 121.223 0.005 0.000 2.375 32 L HA 0.706 nan 4.340 nan 0.000 0.268 32 L C -0.762 176.059 176.870 -0.081 0.000 1.058 32 L CA -0.956 53.847 54.840 -0.062 0.000 0.803 32 L CB 1.968 43.970 42.059 -0.095 0.000 1.212 32 L HN 0.367 8.611 8.230 0.023 0.000 0.451 33 C N -2.992 116.215 119.300 -0.154 0.000 3.320 33 C HA 0.634 nan 4.460 nan 0.000 0.335 33 C C -2.395 172.448 174.990 -0.244 0.000 1.430 33 C CA -2.259 56.684 59.018 -0.126 0.000 1.271 33 C CB 2.862 30.559 27.740 -0.072 0.000 1.609 33 C HN 0.286 8.402 8.230 -0.190 0.000 0.457 34 Y N -1.839 118.474 120.300 0.022 0.000 2.352 34 Y HA 0.756 nan 4.550 nan 0.000 0.339 34 Y C -1.187 174.731 175.900 0.030 0.000 0.992 34 Y CA -1.278 56.840 58.100 0.031 0.000 1.100 34 Y CB 2.762 41.247 38.460 0.042 0.000 1.192 34 Y HN 0.322 8.712 8.280 0.183 0.000 0.458 35 I N 2.820 123.498 120.570 0.180 0.000 2.465 35 I HA 0.315 nan 4.170 nan 0.000 0.291 35 I C -1.947 174.241 176.117 0.119 0.000 1.014 35 I CA -1.394 59.976 61.300 0.116 0.000 1.093 35 I CB 3.496 41.534 38.000 0.064 0.000 1.267 35 I HN 0.575 8.894 8.210 0.181 0.000 0.431 36 D N 7.191 127.648 120.400 0.094 0.000 2.365 36 D HA 0.116 nan 4.640 nan 0.000 0.237 36 D C -0.579 175.755 176.300 0.057 0.000 1.190 36 D CA -0.415 53.629 54.000 0.073 0.000 0.867 36 D CB 0.247 41.079 40.800 0.054 0.000 1.050 36 D HN -0.123 8.299 8.370 0.088 0.000 0.491 37 L N 4.514 125.770 121.223 0.055 0.000 2.872 37 L HA 0.186 nan 4.340 nan 0.000 0.245 37 L C 0.676 177.562 176.870 0.027 0.000 1.211 37 L CA -0.655 54.211 54.840 0.042 0.000 1.013 37 L CB -0.270 41.816 42.059 0.046 0.000 1.326 37 L HN 0.105 8.373 8.230 0.065 0.000 0.525 38 G N -1.193 107.618 108.800 0.018 0.000 2.143 38 G HA2 -0.454 nan 3.960 nan 0.000 0.249 38 G HA3 -0.454 nan 3.960 nan 0.000 0.249 38 G C -0.482 174.413 174.900 -0.009 0.000 0.981 38 G CA 0.353 45.454 45.100 0.001 0.000 0.665 38 G HN -0.004 8.506 8.290 0.023 -0.206 0.528 39 N N -0.533 118.165 118.700 -0.003 0.000 2.495 39 N HA 0.080 nan 4.740 nan 0.000 0.294 39 N C 0.080 175.549 175.510 -0.067 0.000 1.276 39 N CA -0.594 52.448 53.050 -0.014 0.000 0.973 39 N CB 1.035 39.534 38.487 0.021 0.000 1.143 39 N HN -0.262 8.083 8.380 0.015 0.044 0.589 40 E N -1.384 118.754 120.200 -0.103 0.000 2.153 40 E HA -0.137 nan 4.350 nan 0.000 0.194 40 E C -1.020 175.234 176.600 -0.577 0.000 0.988 40 E CA 2.063 58.287 56.400 -0.293 0.000 0.811 40 E CB 0.197 29.751 29.700 -0.243 0.000 0.746 40 E HN 0.377 8.707 8.360 -0.050 0.000 0.466 41 Y N -2.815 117.490 120.300 0.009 0.000 2.545 41 Y HA 0.225 nan 4.550 nan 0.000 0.348 41 Y C -2.422 173.493 175.900 0.026 0.000 1.002 41 Y CA -3.396 54.705 58.100 0.000 0.000 1.039 41 Y CB 0.706 39.161 38.460 -0.008 0.000 1.271 41 Y HN -0.732 7.563 8.280 0.025 0.000 0.467 42 P HA -0.050 nan 4.420 nan 0.000 0.266 42 P C -1.476 175.996 177.300 0.287 0.000 1.193 42 P CA -0.087 63.126 63.100 0.189 0.000 0.770 42 P CB 0.118 31.914 31.700 0.160 0.000 0.836 43 V N -1.858 118.206 119.914 0.249 0.000 2.713 43 V HA 0.372 nan 4.120 nan 0.000 0.307 43 V C -0.660 175.517 176.094 0.138 0.000 1.052 43 V CA -2.550 59.876 62.300 0.210 0.000 0.967 43 V CB 1.917 33.807 31.823 0.110 0.000 1.019 43 V HN 0.346 8.651 8.190 0.191 0.000 0.459 44 L N 3.115 124.340 121.223 0.002 0.000 2.410 44 L HA 0.396 nan 4.340 nan 0.000 0.273 44 L C -0.477 176.311 176.870 -0.137 0.000 1.144 44 L CA 0.782 55.468 54.840 -0.257 0.000 0.863 44 L CB 0.202 42.113 42.059 -0.247 0.000 1.140 44 L HN 0.064 8.339 8.230 0.075 0.000 0.463 45 V N 8.207 128.027 119.914 -0.157 0.000 2.709 45 V HA 0.313 nan 4.120 nan 0.000 0.308 45 V C -1.555 174.486 176.094 -0.089 0.000 1.062 45 V CA -1.256 60.991 62.300 -0.087 0.000 0.901 45 V CB 3.588 35.378 31.823 -0.056 0.000 1.003 45 V HN 0.650 8.695 8.190 -0.242 0.000 0.425 46 K N 4.693 125.058 120.400 -0.058 0.000 2.156 46 K HA 0.644 nan 4.320 nan 0.000 0.271 46 K C -0.762 175.818 176.600 -0.033 0.000 0.995 46 K CA -0.573 55.689 56.287 -0.042 0.000 0.890 46 K CB 0.974 33.458 32.500 -0.027 0.000 1.073 46 K HN 0.192 8.414 8.250 -0.047 0.000 0.454 47 M N 4.556 124.143 119.600 -0.022 0.000 2.383 47 M HA 0.249 nan 4.480 nan 0.000 0.325 47 M C -0.953 175.341 176.300 -0.009 0.000 1.092 47 M CA -0.684 54.608 55.300 -0.015 0.000 0.961 47 M CB 3.602 36.204 32.600 0.004 0.000 1.672 47 M HN 0.645 8.926 8.290 -0.015 0.000 0.438 48 T N 5.018 119.559 114.554 -0.022 0.000 2.767 48 T HA 0.523 nan 4.350 nan 0.000 0.284 48 T C -0.475 174.196 174.700 -0.049 0.000 0.973 48 T CA -0.183 61.895 62.100 -0.038 0.000 0.996 48 T CB 0.145 68.987 68.868 -0.042 0.000 0.927 48 T HN 0.306 8.530 8.240 -0.027 0.000 0.456 49 L N 5.205 126.376 121.223 -0.087 0.000 2.456 49 L HA 0.190 nan 4.340 nan 0.000 0.257 49 L C -0.059 176.737 176.870 -0.122 0.000 1.162 49 L CA -0.446 54.324 54.840 -0.117 0.000 0.808 49 L CB 0.747 42.673 42.059 -0.220 0.000 1.136 49 L HN 0.702 8.866 8.230 -0.111 0.000 0.466 50 D N 0.406 120.737 120.400 -0.116 0.000 2.329 50 D HA 0.010 nan 4.640 nan 0.000 0.246 50 D C -0.431 175.797 176.300 -0.121 0.000 1.111 50 D CA -0.072 53.869 54.000 -0.098 0.000 0.941 50 D CB 1.179 41.934 40.800 -0.074 0.000 1.169 50 D HN -0.356 8.128 8.370 -0.118 -0.184 0.441 51 E N 0.816 120.961 120.200 -0.093 0.000 2.465 51 E HA -0.309 nan 4.350 nan 0.000 0.260 51 E C 0.857 177.404 176.600 -0.089 0.000 0.980 51 E CA 1.664 58.010 56.400 -0.089 0.000 0.927 51 E CB 0.263 29.929 29.700 -0.057 0.000 0.934 51 E HN 0.327 8.642 8.360 -0.074 0.000 0.459 52 G N 5.006 113.747 108.800 -0.098 0.000 2.162 52 G HA2 -0.532 nan 3.960 nan 0.000 0.260 52 G HA3 -0.532 nan 3.960 nan 0.000 0.260 52 G C -0.563 174.281 174.900 -0.093 0.000 0.976 52 G CA -0.003 45.050 45.100 -0.079 0.000 0.655 52 G HN 0.581 8.803 8.290 -0.114 0.000 0.533 53 Q N 0.541 120.256 119.800 -0.141 0.000 2.257 53 Q HA 0.274 nan 4.340 nan 0.000 0.255 53 Q C -1.748 174.145 176.000 -0.177 0.000 0.920 53 Q CA -2.916 52.786 55.803 -0.167 0.000 0.927 53 Q CB 1.343 29.952 28.738 -0.216 0.000 1.229 53 Q HN -0.457 7.662 8.270 -0.166 0.052 0.433 54 P HA 0.048 nan 4.420 nan 0.000 0.272 54 P C -1.946 175.308 177.300 -0.077 0.000 1.240 54 P CA -0.249 62.847 63.100 -0.006 0.000 0.791 54 P CB 0.829 32.536 31.700 0.012 0.000 0.978 55 A N -0.895 122.016 122.820 0.153 0.000 2.498 55 A HA -0.118 nan 4.320 nan 0.000 0.239 55 A C -0.073 177.497 177.584 -0.024 0.000 1.068 55 A CA 0.215 52.322 52.037 0.117 0.000 0.766 55 A CB 0.325 19.465 19.000 0.233 0.000 1.003 55 A HN -0.060 8.299 8.150 0.348 0.000 0.497 56 Y N 0.425 120.735 120.300 0.017 0.000 2.497 56 Y HA -0.263 nan 4.550 nan 0.000 0.334 56 Y C 0.173 176.123 175.900 0.084 0.000 1.199 56 Y CA 1.082 59.175 58.100 -0.011 0.000 1.425 56 Y CB 0.639 38.933 38.460 -0.277 0.000 1.291 56 Y HN -0.303 8.276 8.280 0.034 -0.279 0.562 57 A N 4.500 127.517 122.820 0.328 0.000 2.366 57 A HA 0.318 nan 4.320 nan 0.000 0.249 57 A C -2.325 175.437 177.584 0.295 0.000 1.084 57 A CA -1.700 50.487 52.037 0.249 0.000 0.794 57 A CB -0.717 18.400 19.000 0.196 0.000 1.034 57 A HN 0.496 8.870 8.150 0.373 0.000 0.491 58 P HA -0.037 nan 4.420 nan 0.000 0.264 58 P C -1.101 176.297 177.300 0.163 0.000 1.183 58 P CA 0.995 64.204 63.100 0.181 0.000 0.763 58 P CB -0.055 31.712 31.700 0.112 0.000 0.807 59 G N 1.036 109.932 108.800 0.160 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 -3.113 171.773 174.900 -0.023 0.000 1.305 59 G CA -0.381 44.721 45.100 0.003 0.000 0.910 59 G HN -0.015 8.401 8.290 0.209 0.000 0.518 60 L N 0.050 121.155 121.223 -0.197 0.000 2.307 60 L HA 0.741 nan 4.340 nan 0.000 0.282 60 L C -0.929 175.718 176.870 -0.373 0.000 1.051 60 L CA -0.168 54.587 54.840 -0.141 0.000 0.804 60 L CB 0.986 43.001 42.059 -0.074 0.000 1.197 60 L HN 0.068 8.168 8.230 -0.216 0.000 0.431 61 Y N 1.183 121.472 120.300 -0.018 0.000 2.581 61 Y HA 0.642 nan 4.550 nan 0.000 0.345 61 Y C -1.744 174.142 175.900 -0.023 0.000 1.036 61 Y CA -1.337 56.740 58.100 -0.039 0.000 1.042 61 Y CB 4.310 42.697 38.460 -0.122 0.000 1.289 61 Y HN 0.709 9.082 8.280 0.156 0.000 0.471 62 T N 0.031 114.682 114.554 0.163 0.000 2.910 62 T HA 0.624 nan 4.350 nan 0.000 0.287 62 T C -1.786 172.980 174.700 0.109 0.000 1.050 62 T CA -2.373 59.794 62.100 0.112 0.000 1.011 62 T CB 2.967 71.890 68.868 0.091 0.000 1.195 62 T HN 0.467 8.817 8.240 0.182 0.000 0.540 63 V N 2.865 122.840 119.914 0.102 0.000 2.461 63 V HA 0.280 nan 4.120 nan 0.000 0.275 63 V C -0.438 175.750 176.094 0.156 0.000 1.047 63 V CA -0.490 61.867 62.300 0.095 0.000 0.955 63 V CB -0.199 31.678 31.823 0.091 0.000 0.988 63 V HN 0.397 8.650 8.190 0.106 0.000 0.471 64 H N 7.027 126.124 119.070 0.044 0.000 2.629 64 H HA 0.075 nan 4.556 nan 0.000 0.357 64 H C 1.451 176.848 175.328 0.114 0.000 1.121 64 H CA 0.021 56.113 56.048 0.073 0.000 1.406 64 H CB 3.115 32.907 29.762 0.051 0.000 1.456 64 H HN 0.315 8.599 8.280 0.183 0.106 0.579 65 L N 4.638 125.640 121.223 -0.369 0.000 2.129 65 L HA -0.284 nan 4.340 nan 0.000 0.212 65 L C 1.749 178.650 176.870 0.052 0.000 1.087 65 L CA 2.573 57.374 54.840 -0.065 0.000 0.757 65 L CB -0.046 41.886 42.059 -0.213 0.000 0.896 65 L HN 0.649 8.426 8.230 -0.755 0.000 0.434 66 S N -1.363 114.320 115.700 -0.029 0.000 2.547 66 S HA -0.249 nan 4.470 nan 0.000 0.235 66 S C 2.128 176.736 174.600 0.013 0.000 0.980 66 S CA 2.539 60.799 58.200 0.100 0.000 0.941 66 S CB -0.985 62.361 63.200 0.243 0.000 0.763 66 S HN -0.456 7.691 8.310 -0.228 0.026 0.532 67 S N 3.301 118.921 115.700 -0.133 0.000 2.474 67 S HA -0.217 nan 4.470 nan 0.000 0.235 67 S C -0.486 173.806 174.600 -0.513 0.000 0.997 67 S CA 2.801 60.757 58.200 -0.407 0.000 0.949 67 S CB 0.352 63.115 63.200 -0.728 0.000 0.766 67 S HN -0.409 7.675 8.310 -0.092 0.170 0.517 68 F N -0.399 119.554 119.950 0.005 0.000 2.470 68 F HA 0.449 nan 4.527 nan 0.000 0.329 68 F C -0.926 174.875 175.800 0.001 0.000 1.072 68 F CA -1.233 56.767 58.000 0.001 0.000 0.989 68 F CB 2.374 41.370 39.000 -0.008 0.000 1.193 68 F HN -0.628 7.648 8.300 0.044 0.051 0.481 69 K N -2.074 118.438 120.400 0.188 0.000 2.555 69 K HA 0.423 nan 4.320 nan 0.000 0.279 69 K C -2.146 174.508 176.600 0.091 0.000 0.986 69 K CA -1.352 54.998 56.287 0.105 0.000 0.880 69 K CB 3.425 35.959 32.500 0.057 0.000 1.474 69 K HN 0.548 8.930 8.250 0.220 0.000 0.433 70 V N 1.516 121.465 119.914 0.057 0.000 2.488 70 V HA 0.338 nan 4.120 nan 0.000 0.277 70 V C 0.345 176.462 176.094 0.038 0.000 1.046 70 V CA -0.180 62.148 62.300 0.047 0.000 0.986 70 V CB -0.916 30.925 31.823 0.030 0.000 0.989 70 V HN 0.327 8.546 8.190 0.047 0.000 0.475 71 G N 5.712 114.544 108.800 0.052 0.000 2.588 71 G HA2 0.348 nan 3.960 nan 0.000 0.278 71 G HA3 0.348 nan 3.960 nan 0.000 0.278 71 G C 0.349 175.240 174.900 -0.016 0.000 1.307 71 G CA -0.787 44.336 45.100 0.039 0.000 1.016 71 G HN 0.245 8.578 8.290 0.071 0.000 0.503 72 Q N -0.822 118.910 119.800 -0.114 0.000 2.436 72 Q HA -0.195 nan 4.340 nan 0.000 0.209 72 Q C 0.738 176.504 176.000 -0.391 0.000 0.965 72 Q CA 2.543 58.176 55.803 -0.283 0.000 0.910 72 Q CB -0.244 28.242 28.738 -0.420 0.000 0.980 72 Q HN 0.665 8.879 8.270 -0.093 0.000 0.491 73 F N -1.229 118.723 119.950 0.004 0.000 2.660 73 F HA 0.223 nan 4.527 nan 0.000 0.302 73 F C 0.306 176.108 175.800 0.003 0.000 1.103 73 F CA -0.677 57.325 58.000 0.003 0.000 1.340 73 F CB -0.444 38.558 39.000 0.004 0.000 1.048 73 F HN -0.490 7.829 8.300 0.085 0.033 0.551 74 G N -0.466 108.402 108.800 0.113 0.000 2.184 74 G HA2 -0.393 nan 3.960 nan 0.000 0.264 74 G HA3 -0.393 nan 3.960 nan 0.000 0.264 74 G C -0.666 174.278 174.900 0.074 0.000 0.975 74 G CA 0.105 45.249 45.100 0.073 0.000 0.642 74 G HN -0.390 7.759 8.290 0.061 0.177 0.536 75 S N 0.007 115.767 115.700 0.101 0.000 2.687 75 S HA 0.168 nan 4.470 nan 0.000 0.283 75 S C -0.683 173.960 174.600 0.071 0.000 1.170 75 S CA -1.212 57.032 58.200 0.073 0.000 1.008 75 S CB 2.132 65.377 63.200 0.075 0.000 1.026 75 S HN -0.386 7.952 8.310 0.149 0.062 0.541 76 L N 0.930 122.185 121.223 0.053 0.000 2.426 76 L HA 0.347 nan 4.340 nan 0.000 0.271 76 L C -0.956 175.977 176.870 0.105 0.000 1.169 76 L CA 0.403 55.284 54.840 0.068 0.000 0.836 76 L CB 0.498 42.571 42.059 0.024 0.000 1.112 76 L HN 0.280 8.532 8.230 0.035 0.000 0.465 77 M N 4.841 124.526 119.600 0.141 0.000 2.593 77 M HA 0.273 nan 4.480 nan 0.000 0.290 77 M C -1.361 175.046 176.300 0.179 0.000 1.244 77 M CA -0.976 54.407 55.300 0.138 0.000 0.857 77 M CB 4.858 37.516 32.600 0.096 0.000 1.738 77 M HN 0.587 8.967 8.290 0.149 0.000 0.461 78 I N 1.157 121.793 120.570 0.110 0.000 2.395 78 I HA -0.082 nan 4.170 nan 0.000 0.289 78 I C -0.413 175.686 176.117 -0.030 0.000 1.023 78 I CA 0.517 61.810 61.300 -0.012 0.000 1.350 78 I CB 0.888 38.851 38.000 -0.061 0.000 1.409 78 I HN 0.112 8.387 8.210 0.108 0.000 0.507 79 D N 9.202 129.561 120.400 -0.068 0.000 2.178 79 D HA -0.015 nan 4.640 nan 0.000 0.217 79 D C -0.533 175.726 176.300 -0.068 0.000 0.992 79 D CA 1.360 55.331 54.000 -0.049 0.000 0.895 79 D CB 1.301 42.077 40.800 -0.039 0.000 1.031 79 D HN 0.584 8.787 8.370 -0.110 0.101 0.453 80 R N -2.495 117.948 120.500 -0.096 0.000 2.651 80 R HA 0.182 nan 4.340 nan 0.000 0.278 80 R C -2.137 174.087 176.300 -0.126 0.000 1.010 80 R CA -1.559 54.489 56.100 -0.088 0.000 0.896 80 R CB 2.796 33.060 30.300 -0.060 0.000 1.211 80 R HN -0.528 7.675 8.270 -0.113 0.000 0.456 81 L N 2.833 123.986 121.223 -0.117 0.000 2.500 81 L HA -0.063 nan 4.340 nan 0.000 0.272 81 L C -0.791 176.034 176.870 -0.075 0.000 1.149 81 L CA 0.029 54.788 54.840 -0.136 0.000 0.897 81 L CB 0.105 42.097 42.059 -0.111 0.000 1.178 81 L HN 0.298 8.473 8.230 -0.090 0.000 0.473 82 R N 5.613 126.075 120.500 -0.063 0.000 2.494 82 R HA 0.594 nan 4.340 nan 0.000 0.305 82 R C -1.424 174.890 176.300 0.022 0.000 0.959 82 R CA -1.467 54.651 56.100 0.030 0.000 0.864 82 R CB 2.384 32.717 30.300 0.056 0.000 1.159 82 R HN 0.583 8.783 8.270 -0.117 0.000 0.446 83 L N 3.178 124.397 121.223 -0.008 0.000 2.333 83 L HA 0.854 nan 4.340 nan 0.000 0.269 83 L C -0.813 176.111 176.870 0.090 0.000 1.010 83 L CA -1.093 53.685 54.840 -0.103 0.000 0.818 83 L CB 2.165 43.832 42.059 -0.653 0.000 1.306 83 L HN -0.080 8.231 8.230 0.135 0.000 0.430 84 V N -4.021 116.000 119.914 0.179 0.000 2.876 84 V HA 0.674 nan 4.120 nan 0.000 0.312 84 V C -2.568 173.691 176.094 0.276 0.000 1.085 84 V CA -4.237 58.198 62.300 0.226 0.000 0.945 84 V CB 2.776 34.695 31.823 0.159 0.000 1.017 84 V HN 0.763 9.052 8.190 0.165 0.000 0.428 85 P HA 0.099 nan 4.420 nan 0.000 0.268 85 P C -1.316 175.951 177.300 -0.055 0.000 1.204 85 P CA -0.217 62.838 63.100 -0.074 0.000 0.768 85 P CB -0.084 31.567 31.700 -0.082 0.000 0.842 86 A N 0.000 122.746 122.820 -0.124 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 86 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 86 A HN 0.000 7.992 8.150 -0.263 0.000 0.486