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 1ae2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QRCYVDLGNE 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 I N 2.156 122.768 120.570 0.070 0.000 2.342 2 I HA 0.120 nan 4.170 nan 0.000 0.291 2 I C -1.580 174.575 176.117 0.064 0.000 1.010 2 I CA -0.259 61.082 61.300 0.069 0.000 1.308 2 I CB 0.423 38.474 38.000 0.085 0.000 1.400 2 I HN 0.067 8.328 8.210 0.085 0.000 0.488 3 K N 7.746 128.180 120.400 0.058 0.000 2.316 3 K HA 0.299 nan 4.320 nan 0.000 0.289 3 K C -1.643 175.003 176.600 0.078 0.000 1.070 3 K CA -0.008 56.316 56.287 0.061 0.000 0.928 3 K CB 0.375 32.905 32.500 0.050 0.000 1.039 3 K HN 0.259 8.541 8.250 0.053 0.000 0.480 4 V N 6.682 126.652 119.914 0.093 0.000 2.628 4 V HA 0.714 nan 4.120 nan 0.000 0.306 4 V C -1.924 174.271 176.094 0.169 0.000 1.045 4 V CA -1.610 60.755 62.300 0.109 0.000 0.905 4 V CB 2.673 34.531 31.823 0.058 0.000 0.997 4 V HN 0.562 8.810 8.190 0.097 0.000 0.436 5 E N 5.094 125.405 120.200 0.185 0.000 2.263 5 E HA 0.690 nan 4.350 nan 0.000 0.268 5 E C -1.637 175.107 176.600 0.240 0.000 0.884 5 E CA -1.552 54.980 56.400 0.220 0.000 0.766 5 E CB 4.024 33.832 29.700 0.180 0.000 1.196 5 E HN 0.707 9.170 8.360 0.171 0.000 0.416 6 I N 8.122 128.851 120.570 0.265 0.000 2.291 6 I HA 0.182 nan 4.170 nan 0.000 0.290 6 I C -0.932 175.308 176.117 0.205 0.000 1.050 6 I CA -2.129 59.304 61.300 0.222 0.000 1.245 6 I CB -0.673 37.477 38.000 0.251 0.000 1.405 6 I HN 0.680 9.097 8.210 0.345 0.000 0.478 7 K N 8.407 128.933 120.400 0.210 0.000 2.319 7 K HA 0.058 nan 4.320 nan 0.000 0.265 7 K C -0.640 176.034 176.600 0.124 0.000 1.000 7 K CA -2.076 54.308 56.287 0.162 0.000 0.943 7 K CB -1.265 31.357 32.500 0.202 0.000 0.950 7 K HN 0.129 8.537 8.250 0.264 0.000 0.485 8 P HA -0.144 nan 4.420 nan 0.000 0.218 8 P C 1.027 178.367 177.300 0.067 0.000 1.146 8 P CA 2.622 65.765 63.100 0.071 0.000 0.813 8 P CB 0.083 31.814 31.700 0.051 0.000 0.778 9 S N -4.905 110.839 115.700 0.074 0.000 2.561 9 S HA -0.119 nan 4.470 nan 0.000 0.225 9 S C 0.921 175.560 174.600 0.066 0.000 0.977 9 S CA 2.351 60.589 58.200 0.063 0.000 0.926 9 S CB -1.032 62.208 63.200 0.067 0.000 0.769 9 S HN 0.038 8.369 8.310 0.084 0.029 0.533 10 Q N 0.303 120.155 119.800 0.087 0.000 2.198 10 Q HA 0.213 nan 4.340 nan 0.000 0.209 10 Q C -0.161 175.892 176.000 0.089 0.000 0.848 10 Q CA -0.161 55.690 55.803 0.081 0.000 0.974 10 Q CB 0.577 29.371 28.738 0.094 0.000 1.115 10 Q HN -0.170 7.968 8.270 0.102 0.193 0.494 11 A N -1.477 121.393 122.820 0.084 0.000 2.239 11 A HA -0.112 nan 4.320 nan 0.000 0.209 11 A C -0.809 176.819 177.584 0.074 0.000 1.171 11 A CA 0.875 52.967 52.037 0.093 0.000 0.768 11 A CB 0.058 19.106 19.000 0.080 0.000 0.790 11 A HN -0.642 7.487 8.150 0.072 0.064 0.478 12 Q N -2.633 117.190 119.800 0.039 0.000 2.399 12 Q HA 0.148 nan 4.340 nan 0.000 0.276 12 Q C -1.913 174.091 176.000 0.006 0.000 1.098 12 Q CA -0.930 54.845 55.803 -0.047 0.000 0.827 12 Q CB 2.888 31.545 28.738 -0.135 0.000 1.386 12 Q HN -0.581 7.634 8.270 0.039 0.078 0.443 13 F N -3.609 116.339 119.950 -0.003 0.000 2.594 13 F HA 0.822 nan 4.527 nan 0.000 0.335 13 F C -0.984 174.813 175.800 -0.006 0.000 1.058 13 F CA -2.572 55.425 58.000 -0.006 0.000 0.981 13 F CB 2.239 41.228 39.000 -0.017 0.000 1.289 13 F HN -0.245 7.604 8.300 -0.751 0.000 0.490 14 T N -4.276 110.402 114.554 0.206 0.000 2.932 14 T HA 0.348 nan 4.350 nan 0.000 0.289 14 T C -1.793 173.073 174.700 0.277 0.000 1.039 14 T CA -1.533 60.648 62.100 0.133 0.000 1.024 14 T CB 1.953 70.858 68.868 0.062 0.000 1.090 14 T HN 0.386 8.793 8.240 0.278 0.000 0.496 15 T N 2.803 117.470 114.554 0.188 0.000 2.815 15 T HA 0.549 nan 4.350 nan 0.000 0.289 15 T C -0.915 173.843 174.700 0.097 0.000 1.000 15 T CA -0.448 61.751 62.100 0.166 0.000 0.958 15 T CB 0.462 69.429 68.868 0.164 0.000 0.944 15 T HN 0.038 8.347 8.240 0.114 0.000 0.442 16 R N 5.791 126.351 120.500 0.100 0.000 2.486 16 R HA 0.433 nan 4.340 nan 0.000 0.286 16 R C -1.247 175.101 176.300 0.079 0.000 0.999 16 R CA -1.486 54.668 56.100 0.090 0.000 0.993 16 R CB 1.960 32.332 30.300 0.120 0.000 1.084 16 R HN 0.520 8.858 8.270 0.112 0.000 0.487 17 S N 0.064 115.751 115.700 -0.021 0.000 2.634 17 S HA 0.663 nan 4.470 nan 0.000 0.296 17 S C -0.967 173.345 174.600 -0.480 0.000 1.104 17 S CA -1.857 56.209 58.200 -0.222 0.000 0.920 17 S CB 2.165 65.274 63.200 -0.152 0.000 1.111 17 S HN 0.155 8.460 8.310 -0.008 0.000 0.493 18 G N 0.345 108.606 108.800 -0.898 0.000 2.336 18 G HA2 0.085 nan 3.960 nan 0.000 0.286 18 G HA3 0.085 nan 3.960 nan 0.000 0.286 18 G C -3.232 171.217 174.900 -0.750 0.000 1.269 18 G CA 0.462 45.034 45.100 -0.880 0.000 0.873 18 G HN -0.282 7.519 8.290 -0.815 0.000 0.494 19 V N 0.019 119.758 119.914 -0.292 0.000 2.577 19 V HA 0.453 nan 4.120 nan 0.000 0.303 19 V C -0.455 175.760 176.094 0.202 0.000 1.042 19 V CA -2.088 60.207 62.300 -0.008 0.000 0.872 19 V CB 2.645 34.453 31.823 -0.025 0.000 0.998 19 V HN 0.047 8.142 8.190 -0.158 0.000 0.423 20 S N 8.861 124.704 115.700 0.238 0.000 2.573 20 S HA 0.125 nan 4.470 nan 0.000 0.277 20 S C 1.067 175.719 174.600 0.087 0.000 1.346 20 S CA 0.427 58.723 58.200 0.159 0.000 1.034 20 S CB 1.449 64.712 63.200 0.106 0.000 0.879 20 S HN 0.691 9.027 8.310 0.233 0.114 0.528 21 R N 3.492 124.028 120.500 0.060 0.000 2.185 21 R HA -0.311 nan 4.340 nan 0.000 0.247 21 R C 0.365 176.682 176.300 0.028 0.000 1.159 21 R CA 2.783 58.906 56.100 0.038 0.000 0.988 21 R CB -0.653 29.662 30.300 0.025 0.000 0.871 21 R HN 0.675 8.978 8.270 0.054 0.000 0.458 22 Q N -2.569 117.248 119.800 0.028 0.000 2.247 22 Q HA 0.065 nan 4.340 nan 0.000 0.205 22 Q C 0.606 176.620 176.000 0.023 0.000 0.896 22 Q CA -0.622 55.194 55.803 0.022 0.000 0.950 22 Q CB -1.033 27.715 28.738 0.017 0.000 1.054 22 Q HN -0.496 7.750 8.270 0.033 0.045 0.482 23 G N 0.006 108.823 108.800 0.028 0.000 2.417 23 G HA2 -0.463 nan 3.960 nan 0.000 0.233 23 G HA3 -0.463 nan 3.960 nan 0.000 0.233 23 G C -0.250 174.667 174.900 0.028 0.000 1.103 23 G CA -0.186 44.928 45.100 0.023 0.000 0.647 23 G HN 0.191 8.425 8.290 0.033 0.076 0.512 24 K N 4.488 124.911 120.400 0.039 0.000 2.402 24 K HA 0.152 nan 4.320 nan 0.000 0.279 24 K C -1.958 174.683 176.600 0.068 0.000 1.082 24 K CA -2.076 54.238 56.287 0.046 0.000 1.080 24 K CB 0.357 32.887 32.500 0.050 0.000 0.899 24 K HN -0.348 7.865 8.250 0.038 0.060 0.469 25 P HA -0.068 nan 4.420 nan 0.000 0.266 25 P C -1.710 175.619 177.300 0.048 0.000 1.195 25 P CA 0.612 63.700 63.100 -0.021 0.000 0.768 25 P CB -0.075 31.590 31.700 -0.059 0.000 0.838 26 Y N 1.675 121.971 120.300 -0.006 0.000 2.662 26 Y HA 0.345 nan 4.550 nan 0.000 0.335 26 Y C -1.874 174.021 175.900 -0.008 0.000 1.066 26 Y CA -2.549 55.545 58.100 -0.010 0.000 1.116 26 Y CB 2.720 41.173 38.460 -0.011 0.000 1.308 26 Y HN 0.409 8.309 8.280 -0.424 0.126 0.502 27 S N -0.718 115.145 115.700 0.272 0.000 2.689 27 S HA 0.392 nan 4.470 nan 0.000 0.274 27 S C -1.597 173.102 174.600 0.166 0.000 1.176 27 S CA 0.195 58.500 58.200 0.175 0.000 1.014 27 S CB 1.790 65.022 63.200 0.053 0.000 1.071 27 S HN 0.161 8.641 8.310 0.283 0.000 0.478 28 L N 4.605 125.944 121.223 0.192 0.000 2.275 28 L HA 0.215 nan 4.340 nan 0.000 0.288 28 L C -1.435 175.464 176.870 0.048 0.000 1.046 28 L CA -0.988 53.903 54.840 0.085 0.000 0.805 28 L CB 0.834 42.942 42.059 0.081 0.000 1.193 28 L HN 0.542 8.934 8.230 0.271 0.000 0.426 29 N N 4.788 123.468 118.700 -0.033 0.000 2.414 29 N HA 0.285 nan 4.740 nan 0.000 0.256 29 N C -1.347 174.149 175.510 -0.024 0.000 1.029 29 N CA -0.063 52.946 53.050 -0.068 0.000 0.948 29 N CB 0.988 39.225 38.487 -0.416 0.000 1.102 29 N HN 0.603 8.938 8.380 -0.074 0.000 0.496 30 E N 3.894 124.144 120.200 0.083 0.000 2.263 30 E HA 0.701 nan 4.350 nan 0.000 0.264 30 E C -2.333 174.342 176.600 0.125 0.000 0.923 30 E CA -2.064 54.377 56.400 0.068 0.000 0.802 30 E CB 3.328 33.057 29.700 0.049 0.000 1.228 30 E HN 0.530 8.979 8.360 0.149 0.000 0.417 31 Q N 0.171 120.025 119.800 0.089 0.000 2.495 31 Q HA 0.466 nan 4.340 nan 0.000 0.287 31 Q C -2.285 173.735 176.000 0.033 0.000 1.078 31 Q CA -1.207 54.655 55.803 0.100 0.000 0.793 31 Q CB 4.304 33.131 28.738 0.148 0.000 1.459 31 Q HN 0.522 8.826 8.270 0.056 0.000 0.422 32 R N 0.440 120.945 120.500 0.007 0.000 2.787 32 R HA 0.756 nan 4.340 nan 0.000 0.271 32 R C -1.053 175.192 176.300 -0.091 0.000 0.993 32 R CA -0.871 55.188 56.100 -0.069 0.000 0.993 32 R CB 3.145 33.383 30.300 -0.102 0.000 1.155 32 R HN 0.253 8.541 8.270 0.031 0.000 0.486 33 C N -2.699 116.486 119.300 -0.192 0.000 3.295 33 C HA 0.598 nan 4.460 nan 0.000 0.341 33 C C -2.311 172.470 174.990 -0.348 0.000 1.418 33 C CA -2.619 56.305 59.018 -0.155 0.000 1.240 33 C CB 3.297 30.992 27.740 -0.074 0.000 1.562 33 C HN 0.351 8.432 8.230 -0.249 0.000 0.457 34 Y N -2.061 118.256 120.300 0.028 0.000 2.364 34 Y HA 0.610 nan 4.550 nan 0.000 0.340 34 Y C -1.263 174.657 175.900 0.033 0.000 0.975 34 Y CA -1.101 57.020 58.100 0.035 0.000 1.089 34 Y CB 2.755 41.243 38.460 0.047 0.000 1.192 34 Y HN 0.273 8.651 8.280 0.165 0.000 0.454 35 V N 3.999 124.014 119.914 0.169 0.000 2.487 35 V HA 0.300 nan 4.120 nan 0.000 0.298 35 V C -1.642 174.525 176.094 0.122 0.000 1.028 35 V CA -1.558 60.808 62.300 0.111 0.000 0.860 35 V CB 2.451 34.305 31.823 0.051 0.000 0.991 35 V HN 0.967 9.153 8.190 0.172 0.107 0.427 36 D N 7.951 128.412 120.400 0.101 0.000 2.374 36 D HA 0.159 nan 4.640 nan 0.000 0.240 36 D C -0.307 176.028 176.300 0.058 0.000 1.229 36 D CA -0.497 53.550 54.000 0.079 0.000 0.895 36 D CB 0.687 41.524 40.800 0.062 0.000 1.046 36 D HN 0.472 8.899 8.370 0.095 0.000 0.498 37 L N 5.310 126.567 121.223 0.057 0.000 2.685 37 L HA 0.082 nan 4.340 nan 0.000 0.233 37 L C 0.652 177.539 176.870 0.028 0.000 1.173 37 L CA -1.616 53.250 54.840 0.043 0.000 0.961 37 L CB -0.303 41.784 42.059 0.046 0.000 1.217 37 L HN -0.214 8.057 8.230 0.069 0.000 0.478 38 G N -1.262 107.550 108.800 0.020 0.000 2.153 38 G HA2 -0.474 nan 3.960 nan 0.000 0.252 38 G HA3 -0.474 nan 3.960 nan 0.000 0.252 38 G C -0.462 174.432 174.900 -0.010 0.000 0.994 38 G CA 0.328 45.429 45.100 0.001 0.000 0.698 38 G HN 0.047 8.561 8.290 0.026 -0.208 0.521 39 N N -0.192 118.506 118.700 -0.003 0.000 2.431 39 N HA 0.147 nan 4.740 nan 0.000 0.289 39 N C 0.022 175.490 175.510 -0.069 0.000 1.277 39 N CA -1.528 51.514 53.050 -0.013 0.000 0.972 39 N CB 0.570 39.071 38.487 0.023 0.000 1.143 39 N HN -0.365 7.978 8.380 0.015 0.046 0.578 40 E N -1.649 118.491 120.200 -0.100 0.000 2.118 40 E HA -0.152 nan 4.350 nan 0.000 0.195 40 E C 0.043 176.292 176.600 -0.584 0.000 0.992 40 E CA 1.839 58.068 56.400 -0.284 0.000 0.804 40 E CB 0.294 29.878 29.700 -0.193 0.000 0.741 40 E HN 0.376 8.709 8.360 -0.045 0.000 0.458 41 Y N -2.455 117.851 120.300 0.010 0.000 2.609 41 Y HA 0.279 nan 4.550 nan 0.000 0.342 41 Y C -2.387 173.531 175.900 0.030 0.000 1.058 41 Y CA -3.181 54.920 58.100 0.003 0.000 1.055 41 Y CB 1.041 39.496 38.460 -0.008 0.000 1.292 41 Y HN -0.719 7.553 8.280 0.006 0.011 0.476 42 P HA -0.044 nan 4.420 nan 0.000 0.267 42 P C -1.503 175.973 177.300 0.293 0.000 1.200 42 P CA -0.056 63.165 63.100 0.202 0.000 0.772 42 P CB 0.235 32.052 31.700 0.196 0.000 0.855 43 V N -2.015 118.047 119.914 0.247 0.000 2.837 43 V HA 0.380 nan 4.120 nan 0.000 0.310 43 V C -1.133 175.047 176.094 0.143 0.000 1.059 43 V CA -2.876 59.547 62.300 0.203 0.000 1.004 43 V CB 2.254 34.138 31.823 0.103 0.000 1.045 43 V HN 0.384 8.687 8.190 0.189 0.000 0.465 44 L N 1.609 122.835 121.223 0.005 0.000 2.292 44 L HA 0.730 nan 4.340 nan 0.000 0.284 44 L C -0.644 176.133 176.870 -0.154 0.000 1.065 44 L CA 0.143 54.824 54.840 -0.265 0.000 0.806 44 L CB 0.596 42.515 42.059 -0.233 0.000 1.175 44 L HN 0.011 8.278 8.230 0.061 0.000 0.431 45 V N 6.639 126.438 119.914 -0.192 0.000 2.709 45 V HA 0.340 nan 4.120 nan 0.000 0.308 45 V C -1.679 174.352 176.094 -0.105 0.000 1.062 45 V CA -1.294 60.940 62.300 -0.110 0.000 0.901 45 V CB 3.977 35.753 31.823 -0.078 0.000 1.003 45 V HN 0.546 8.554 8.190 -0.303 0.000 0.425 46 K N 5.517 125.877 120.400 -0.067 0.000 2.227 46 K HA 0.512 nan 4.320 nan 0.000 0.280 46 K C -0.753 175.824 176.600 -0.038 0.000 1.041 46 K CA -0.530 55.729 56.287 -0.046 0.000 0.905 46 K CB 0.405 32.888 32.500 -0.028 0.000 1.068 46 K HN 0.224 8.442 8.250 -0.055 0.000 0.470 47 I N 1.523 122.076 120.570 -0.027 0.000 2.404 47 I HA 0.399 nan 4.170 nan 0.000 0.293 47 I C -1.220 174.897 176.117 -0.001 0.000 0.992 47 I CA -1.321 59.968 61.300 -0.019 0.000 1.149 47 I CB 2.545 40.533 38.000 -0.021 0.000 1.315 47 I HN 0.385 8.583 8.210 -0.021 0.000 0.446 48 T N 7.345 121.890 114.554 -0.014 0.000 2.771 48 T HA 0.323 nan 4.350 nan 0.000 0.291 48 T C -0.340 174.339 174.700 -0.036 0.000 0.954 48 T CA -0.080 62.005 62.100 -0.025 0.000 1.045 48 T CB 0.146 68.993 68.868 -0.035 0.000 0.917 48 T HN 0.332 8.558 8.240 -0.024 0.000 0.484 49 L N 5.970 127.150 121.223 -0.073 0.000 2.464 49 L HA -0.029 nan 4.340 nan 0.000 0.264 49 L C -0.211 176.585 176.870 -0.123 0.000 1.199 49 L CA -0.201 54.564 54.840 -0.125 0.000 0.818 49 L CB 0.641 42.545 42.059 -0.259 0.000 1.102 49 L HN 0.416 8.596 8.230 -0.083 0.000 0.473 50 D N 0.528 120.854 120.400 -0.123 0.000 2.329 50 D HA 0.072 nan 4.640 nan 0.000 0.246 50 D C -0.212 176.015 176.300 -0.122 0.000 1.111 50 D CA -0.445 53.495 54.000 -0.100 0.000 0.941 50 D CB 1.129 41.882 40.800 -0.079 0.000 1.169 50 D HN 0.039 8.687 8.370 -0.133 -0.358 0.441 51 E N 1.244 121.389 120.200 -0.091 0.000 2.604 51 E HA -0.270 nan 4.350 nan 0.000 0.267 51 E C 0.718 177.257 176.600 -0.100 0.000 0.970 51 E CA 1.560 57.908 56.400 -0.086 0.000 0.956 51 E CB 0.085 29.754 29.700 -0.052 0.000 0.939 51 E HN 0.392 8.709 8.360 -0.071 0.000 0.465 52 G N 5.301 114.036 108.800 -0.109 0.000 2.189 52 G HA2 -0.344 nan 3.960 nan 0.000 0.267 52 G HA3 -0.344 nan 3.960 nan 0.000 0.267 52 G C -0.075 174.740 174.900 -0.142 0.000 0.975 52 G CA 0.296 45.333 45.100 -0.105 0.000 0.644 52 G HN 0.459 8.684 8.290 -0.108 0.000 0.537 53 Q N 0.840 120.520 119.800 -0.200 0.000 2.288 53 Q HA 0.220 nan 4.340 nan 0.000 0.258 53 Q C -1.816 173.989 176.000 -0.326 0.000 0.957 53 Q CA -2.290 53.357 55.803 -0.261 0.000 0.919 53 Q CB 0.874 29.428 28.738 -0.307 0.000 1.185 53 Q HN -0.511 7.556 8.270 -0.202 0.082 0.408 54 P HA 0.106 nan 4.420 nan 0.000 0.274 54 P C -1.198 175.924 177.300 -0.297 0.000 1.237 54 P CA -0.453 62.521 63.100 -0.209 0.000 0.793 54 P CB 0.577 32.225 31.700 -0.087 0.000 0.977 55 A N -0.070 122.697 122.820 -0.089 0.000 2.555 55 A HA -0.105 nan 4.320 nan 0.000 0.233 55 A C 0.221 177.754 177.584 -0.085 0.000 1.060 55 A CA 0.555 52.587 52.037 -0.009 0.000 0.759 55 A CB 0.385 19.574 19.000 0.315 0.000 0.995 55 A HN 0.023 8.241 8.150 0.113 0.000 0.506 56 Y N 2.361 122.651 120.300 -0.017 0.000 2.442 56 Y HA -0.338 nan 4.550 nan 0.000 0.330 56 Y C -0.476 175.477 175.900 0.088 0.000 1.129 56 Y CA 1.310 59.386 58.100 -0.039 0.000 1.365 56 Y CB 0.272 38.539 38.460 -0.322 0.000 1.233 56 Y HN -0.037 8.636 8.280 0.035 -0.372 0.529 57 A N 7.422 130.429 122.820 0.312 0.000 2.448 57 A HA 0.049 nan 4.320 nan 0.000 0.239 57 A C -2.355 175.411 177.584 0.304 0.000 1.080 57 A CA -1.272 50.917 52.037 0.252 0.000 0.779 57 A CB -0.694 18.426 19.000 0.199 0.000 1.026 57 A HN 0.211 8.554 8.150 0.322 0.000 0.499 58 P HA -0.203 nan 4.420 nan 0.000 0.265 58 P C -1.467 175.929 177.300 0.159 0.000 1.187 58 P CA 0.712 63.925 63.100 0.189 0.000 0.766 58 P CB 0.078 31.850 31.700 0.120 0.000 0.820 59 G N 0.800 109.690 108.800 0.149 0.000 2.359 59 G HA2 -0.113 nan 3.960 nan 0.000 0.293 59 G HA3 -0.113 nan 3.960 nan 0.000 0.293 59 G C -3.141 171.726 174.900 -0.054 0.000 1.300 59 G CA -0.336 44.747 45.100 -0.027 0.000 0.888 59 G HN 0.198 8.506 8.290 0.205 0.105 0.541 60 L N 0.264 121.354 121.223 -0.222 0.000 2.276 60 L HA 0.573 nan 4.340 nan 0.000 0.286 60 L C -0.928 175.658 176.870 -0.474 0.000 1.061 60 L CA 0.075 54.798 54.840 -0.196 0.000 0.807 60 L CB 0.610 42.604 42.059 -0.107 0.000 1.177 60 L HN 0.090 8.190 8.230 -0.218 0.000 0.429 61 Y N 3.170 123.459 120.300 -0.018 0.000 2.570 61 Y HA 0.664 nan 4.550 nan 0.000 0.345 61 Y C -1.664 174.220 175.900 -0.027 0.000 1.014 61 Y CA -1.531 56.543 58.100 -0.044 0.000 1.063 61 Y CB 4.105 42.487 38.460 -0.129 0.000 1.272 61 Y HN 0.768 9.107 8.280 0.100 0.000 0.477 62 T N 0.360 115.008 114.554 0.157 0.000 2.907 62 T HA 0.631 nan 4.350 nan 0.000 0.290 62 T C -1.716 173.048 174.700 0.107 0.000 1.066 62 T CA -2.149 60.018 62.100 0.111 0.000 1.012 62 T CB 3.058 71.978 68.868 0.087 0.000 1.184 62 T HN 0.502 8.848 8.240 0.177 0.000 0.522 63 V N 2.905 122.878 119.914 0.098 0.000 2.583 63 V HA 0.264 nan 4.120 nan 0.000 0.287 63 V C -0.512 175.676 176.094 0.156 0.000 1.051 63 V CA -0.285 62.066 62.300 0.084 0.000 1.010 63 V CB -0.180 31.684 31.823 0.067 0.000 0.988 63 V HN 0.438 8.691 8.190 0.103 0.000 0.478 64 H N 6.207 125.294 119.070 0.028 0.000 2.582 64 H HA 0.141 nan 4.556 nan 0.000 0.345 64 H C 1.177 176.569 175.328 0.107 0.000 1.104 64 H CA -0.360 55.727 56.048 0.065 0.000 1.390 64 H CB 3.161 32.947 29.762 0.040 0.000 1.461 64 H HN 0.404 8.776 8.280 0.153 0.000 0.551 65 L N 4.737 125.775 121.223 -0.307 0.000 2.129 65 L HA -0.328 nan 4.340 nan 0.000 0.212 65 L C 1.547 178.448 176.870 0.052 0.000 1.087 65 L CA 2.719 57.556 54.840 -0.004 0.000 0.757 65 L CB -0.036 41.945 42.059 -0.130 0.000 0.896 65 L HN 0.713 8.584 8.230 -0.598 0.000 0.434 66 S N -1.354 114.288 115.700 -0.097 0.000 2.528 66 S HA -0.302 nan 4.470 nan 0.000 0.244 66 S C 1.719 176.333 174.600 0.023 0.000 0.982 66 S CA 2.372 60.628 58.200 0.092 0.000 0.953 66 S CB -0.960 62.397 63.200 0.262 0.000 0.754 66 S HN -0.422 7.570 8.310 -0.510 0.012 0.529 67 S N 3.198 118.817 115.700 -0.135 0.000 2.453 67 S HA -0.172 nan 4.470 nan 0.000 0.231 67 S C -0.121 174.210 174.600 -0.449 0.000 1.005 67 S CA 2.542 60.510 58.200 -0.387 0.000 0.949 67 S CB 0.280 63.029 63.200 -0.751 0.000 0.774 67 S HN -0.206 7.854 8.310 -0.119 0.178 0.510 68 F N 0.472 120.424 119.950 0.002 0.000 2.432 68 F HA 0.383 nan 4.527 nan 0.000 0.329 68 F C -0.747 175.052 175.800 -0.002 0.000 1.076 68 F CA -0.922 57.077 58.000 -0.002 0.000 1.018 68 F CB 1.683 40.676 39.000 -0.011 0.000 1.201 68 F HN -0.495 7.776 8.300 0.026 0.045 0.489 69 K N -2.254 118.263 120.400 0.195 0.000 2.579 69 K HA 0.406 nan 4.320 nan 0.000 0.284 69 K C -2.290 174.363 176.600 0.087 0.000 0.990 69 K CA -1.275 55.075 56.287 0.105 0.000 0.880 69 K CB 3.353 35.889 32.500 0.060 0.000 1.488 69 K HN 0.533 8.920 8.250 0.228 0.000 0.425 70 V N 1.192 121.138 119.914 0.053 0.000 2.498 70 V HA 0.453 nan 4.120 nan 0.000 0.279 70 V C 0.106 176.220 176.094 0.034 0.000 1.048 70 V CA -0.453 61.873 62.300 0.043 0.000 0.967 70 V CB -0.468 31.370 31.823 0.025 0.000 0.988 70 V HN 0.295 8.511 8.190 0.043 0.000 0.473 71 G N 5.198 114.026 108.800 0.047 0.000 2.557 71 G HA2 0.491 nan 3.960 nan 0.000 0.292 71 G HA3 0.491 nan 3.960 nan 0.000 0.292 71 G C 0.047 174.932 174.900 -0.024 0.000 1.237 71 G CA -1.165 43.955 45.100 0.033 0.000 0.978 71 G HN 0.560 8.889 8.290 0.066 0.000 0.498 72 Q N -1.140 118.588 119.800 -0.120 0.000 2.515 72 Q HA -0.186 nan 4.340 nan 0.000 0.212 72 Q C 0.393 176.091 176.000 -0.504 0.000 0.970 72 Q CA 2.467 58.085 55.803 -0.309 0.000 0.941 72 Q CB -0.305 28.183 28.738 -0.416 0.000 0.998 72 Q HN 0.613 8.828 8.270 -0.091 0.000 0.518 73 F N -1.542 118.410 119.950 0.004 0.000 2.668 73 F HA 0.258 nan 4.527 nan 0.000 0.301 73 F C 0.217 176.019 175.800 0.003 0.000 1.106 73 F CA -0.669 57.333 58.000 0.003 0.000 1.289 73 F CB -0.278 38.724 39.000 0.003 0.000 1.006 73 F HN -0.555 7.743 8.300 0.085 0.053 0.535 74 G N -0.461 108.401 108.800 0.102 0.000 2.184 74 G HA2 -0.451 nan 3.960 nan 0.000 0.264 74 G HA3 -0.451 nan 3.960 nan 0.000 0.264 74 G C -1.105 173.839 174.900 0.073 0.000 0.975 74 G CA 0.737 45.879 45.100 0.070 0.000 0.642 74 G HN -0.377 7.850 8.290 0.037 0.085 0.536 75 S N -1.979 113.783 115.700 0.103 0.000 2.672 75 S HA -0.013 nan 4.470 nan 0.000 0.276 75 S C -0.768 173.873 174.600 0.069 0.000 1.207 75 S CA -1.309 56.936 58.200 0.075 0.000 1.002 75 S CB 1.315 64.562 63.200 0.077 0.000 0.998 75 S HN -0.503 7.836 8.310 0.155 0.064 0.542 76 L N 1.675 122.928 121.223 0.051 0.000 2.410 76 L HA 0.353 nan 4.340 nan 0.000 0.273 76 L C -0.470 176.461 176.870 0.101 0.000 1.152 76 L CA 0.612 55.490 54.840 0.063 0.000 0.855 76 L CB 0.683 42.755 42.059 0.022 0.000 1.129 76 L HN 0.033 8.284 8.230 0.035 0.000 0.463 77 M N 5.390 125.066 119.600 0.127 0.000 2.727 77 M HA 0.431 nan 4.480 nan 0.000 0.300 77 M C -1.875 174.524 176.300 0.165 0.000 1.246 77 M CA -1.121 54.258 55.300 0.131 0.000 0.835 77 M CB 4.257 36.914 32.600 0.095 0.000 1.755 77 M HN 0.890 9.146 8.290 0.122 0.106 0.473 78 I N -0.363 120.268 120.570 0.102 0.000 2.365 78 I HA 0.001 nan 4.170 nan 0.000 0.291 78 I C -1.165 174.935 176.117 -0.028 0.000 1.004 78 I CA 0.443 61.739 61.300 -0.007 0.000 1.311 78 I CB 1.250 39.204 38.000 -0.075 0.000 1.401 78 I HN 0.087 8.350 8.210 0.088 0.000 0.491 79 D N 7.906 128.269 120.400 -0.062 0.000 2.165 79 D HA -0.089 nan 4.640 nan 0.000 0.213 79 D C -0.232 176.029 176.300 -0.064 0.000 0.983 79 D CA 1.596 55.569 54.000 -0.045 0.000 0.881 79 D CB 1.320 42.100 40.800 -0.034 0.000 1.028 79 D HN 0.765 8.961 8.370 -0.103 0.113 0.457 80 R N -2.439 118.006 120.500 -0.092 0.000 2.564 80 R HA 0.187 nan 4.340 nan 0.000 0.284 80 R C -2.184 174.042 176.300 -0.123 0.000 1.031 80 R CA -0.718 55.332 56.100 -0.083 0.000 0.904 80 R CB 2.426 32.692 30.300 -0.056 0.000 1.199 80 R HN -0.659 7.543 8.270 -0.113 0.000 0.443 81 L N 4.352 125.500 121.223 -0.125 0.000 2.530 81 L HA -0.116 nan 4.340 nan 0.000 0.273 81 L C -0.789 176.020 176.870 -0.102 0.000 1.141 81 L CA 0.448 55.195 54.840 -0.154 0.000 0.905 81 L CB 0.190 42.168 42.059 -0.135 0.000 1.202 81 L HN 0.351 8.521 8.230 -0.100 0.000 0.473 82 R N 5.405 125.850 120.500 -0.092 0.000 2.494 82 R HA 0.543 nan 4.340 nan 0.000 0.305 82 R C -1.553 174.734 176.300 -0.021 0.000 0.959 82 R CA -1.394 54.705 56.100 -0.001 0.000 0.864 82 R CB 2.219 32.544 30.300 0.042 0.000 1.159 82 R HN -0.090 8.094 8.270 -0.143 0.000 0.446 83 L N 3.341 124.516 121.223 -0.080 0.000 2.333 83 L HA 0.867 nan 4.340 nan 0.000 0.269 83 L C -0.917 175.983 176.870 0.051 0.000 1.010 83 L CA -1.126 53.611 54.840 -0.172 0.000 0.818 83 L CB 2.547 44.148 42.059 -0.762 0.000 1.306 83 L HN -0.226 8.039 8.230 0.059 0.000 0.430 84 V N -3.665 116.360 119.914 0.185 0.000 2.876 84 V HA 0.654 nan 4.120 nan 0.000 0.312 84 V C -2.457 173.797 176.094 0.266 0.000 1.085 84 V CA -4.253 58.188 62.300 0.236 0.000 0.945 84 V CB 2.674 34.588 31.823 0.151 0.000 1.017 84 V HN 0.787 9.079 8.190 0.171 0.000 0.428 85 P HA -0.082 nan 4.420 nan 0.000 0.261 85 P C -1.272 175.992 177.300 -0.060 0.000 1.173 85 P CA 0.403 63.443 63.100 -0.100 0.000 0.760 85 P CB -0.491 31.170 31.700 -0.065 0.000 0.783 86 A N 0.000 122.743 122.820 -0.129 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 86 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 86 A HN 0.000 7.896 8.150 -0.268 0.093 0.486