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 3gp6_1_A DATA FIRST_RESID 0 DATA SEQUENCE MNADEWMTTF RENIAQTWQQ PEHYDLYIPA ITWHARFAXX XXXXXXYNER DATA SEQUENCE PWGGGFGLSR WDEKGNWHGL YAMAFKDSWN KWEPIAGYGW ESTWRPLADE DATA SEQUENCE NFHLGLGFTA GVTARDNWNY IPLPVLLPLA SVGYGPVTFQ MTYIPGTYNN DATA SEQUENCE GNVYFAWMRF QFL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.328 55.300 0.047 0.000 0.988 0 M CB 0.000 32.669 32.600 0.116 0.000 1.302 1 N N 2.011 120.748 118.700 0.062 0.000 2.518 1 N HA 0.346 5.086 4.740 0.000 0.000 0.266 1 N C 0.361 175.927 175.510 0.094 0.000 1.196 1 N CA 0.219 53.302 53.050 0.055 0.000 0.947 1 N CB 0.883 39.400 38.487 0.049 0.000 1.098 1 N HN 0.688 nan 8.380 nan 0.000 0.450 2 A N 1.410 124.263 122.820 0.056 0.000 1.970 2 A HA -0.100 4.220 4.320 0.000 0.000 0.216 2 A C 1.420 179.078 177.584 0.124 0.000 1.170 2 A CA 0.792 52.875 52.037 0.077 0.000 0.645 2 A CB -0.155 18.845 19.000 0.001 0.000 0.816 2 A HN 0.653 nan 8.150 nan 0.000 0.447 3 D N -0.112 120.336 120.400 0.081 0.000 2.117 3 D HA -0.041 4.599 4.640 0.000 0.000 0.198 3 D C 2.281 178.631 176.300 0.083 0.000 0.982 3 D CA 1.770 55.813 54.000 0.071 0.000 0.828 3 D CB -0.358 40.467 40.800 0.041 0.000 0.967 3 D HN 0.624 nan 8.370 nan 0.000 0.464 4 E N 0.468 120.721 120.200 0.088 0.000 2.047 4 E HA -0.165 4.185 4.350 0.000 0.000 0.191 4 E C 1.841 178.488 176.600 0.080 0.000 0.987 4 E CA 1.114 57.554 56.400 0.066 0.000 0.799 4 E CB -1.552 28.188 29.700 0.066 0.000 0.752 4 E HN 0.442 nan 8.360 nan 0.000 0.449 5 W N 0.235 121.523 121.300 -0.021 0.000 2.317 5 W HA -0.235 4.426 4.660 0.001 0.000 0.318 5 W C 2.350 178.872 176.519 0.006 0.000 1.227 5 W CA 2.749 60.074 57.345 -0.034 0.000 1.269 5 W CB -0.082 29.330 29.460 -0.080 0.000 1.155 5 W HN 0.197 nan 8.180 nan 0.000 0.484 6 M N -0.402 119.384 119.600 0.309 0.000 2.117 6 M HA -0.165 4.315 4.480 0.000 0.000 0.262 6 M C 1.884 178.230 176.300 0.076 0.000 1.065 6 M CA 2.063 57.510 55.300 0.246 0.000 1.114 6 M CB -1.896 30.844 32.600 0.233 0.000 1.361 6 M HN -0.054 nan 8.290 nan 0.000 0.408 7 T N 0.625 115.190 114.554 0.018 0.000 2.746 7 T HA -0.113 4.237 4.350 0.000 0.000 0.267 7 T C 1.814 176.451 174.700 -0.106 0.000 1.039 7 T CA 2.175 64.252 62.100 -0.038 0.000 1.142 7 T CB -0.499 68.353 68.868 -0.028 0.000 0.866 7 T HN 0.598 nan 8.240 nan 0.000 0.444 8 T N 0.665 115.128 114.554 -0.151 0.000 2.821 8 T HA -0.074 4.277 4.350 0.000 0.000 0.267 8 T C 1.730 176.263 174.700 -0.278 0.000 1.046 8 T CA 0.749 62.718 62.100 -0.218 0.000 1.139 8 T CB -0.748 67.973 68.868 -0.245 0.000 0.871 8 T HN 0.279 nan 8.240 nan 0.000 0.454 9 F N 2.792 122.387 119.950 -0.591 0.000 2.075 9 F HA 0.063 4.590 4.527 0.001 0.000 0.297 9 F C 2.537 178.084 175.800 -0.422 0.000 1.113 9 F CA 1.053 58.689 58.000 -0.607 0.000 1.218 9 F CB -0.326 38.214 39.000 -0.766 0.000 0.984 9 F HN -0.028 nan 8.300 nan 0.000 0.472 10 R N -0.054 120.235 120.500 -0.351 0.000 2.115 10 R HA -0.163 4.177 4.340 0.000 0.000 0.230 10 R C 2.187 178.277 176.300 -0.349 0.000 1.111 10 R CA 1.398 57.247 56.100 -0.419 0.000 0.976 10 R CB -0.517 29.655 30.300 -0.213 0.000 0.870 10 R HN 0.434 nan 8.270 nan 0.000 0.445 11 E N 1.029 121.073 120.200 -0.261 0.000 2.051 11 E HA -0.196 4.154 4.350 0.000 0.000 0.192 11 E C 1.642 178.092 176.600 -0.250 0.000 0.991 11 E CA 1.315 57.588 56.400 -0.211 0.000 0.799 11 E CB 0.057 29.657 29.700 -0.166 0.000 0.748 11 E HN 0.189 nan 8.360 nan 0.000 0.449 12 N N 0.313 118.833 118.700 -0.300 0.000 2.166 12 N HA -0.135 4.605 4.740 0.000 0.000 0.186 12 N C 1.915 177.212 175.510 -0.355 0.000 1.019 12 N CA 1.205 54.073 53.050 -0.304 0.000 0.856 12 N CB -0.160 38.237 38.487 -0.150 0.000 0.993 12 N HN 0.307 nan 8.380 nan 0.000 0.426 13 I N 0.907 121.120 120.570 -0.594 0.000 2.142 13 I HA -0.228 3.942 4.170 0.000 0.000 0.240 13 I C 2.321 178.293 176.117 -0.242 0.000 1.078 13 I CA 1.132 62.102 61.300 -0.549 0.000 1.343 13 I CB -0.375 37.155 38.000 -0.783 0.000 1.046 13 I HN 0.037 nan 8.210 nan 0.000 0.405 14 A N -0.043 122.640 122.820 -0.230 0.000 1.972 14 A HA -0.275 4.045 4.320 0.000 0.000 0.219 14 A C 2.324 179.881 177.584 -0.046 0.000 1.169 14 A CA 1.770 53.749 52.037 -0.097 0.000 0.635 14 A CB -0.679 18.257 19.000 -0.108 0.000 0.810 14 A HN 0.539 nan 8.150 nan 0.000 0.446 15 Q N -0.877 118.853 119.800 -0.117 0.000 2.230 15 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 15 Q C 1.708 177.638 176.000 -0.115 0.000 0.963 15 Q CA 1.676 57.404 55.803 -0.124 0.000 0.866 15 Q CB -0.123 28.506 28.738 -0.181 0.000 0.931 15 Q HN 0.603 nan 8.270 nan 0.000 0.452 16 T N -0.165 114.332 114.554 -0.095 0.000 2.951 16 T HA -0.121 4.229 4.350 0.000 0.000 0.268 16 T C 0.969 175.682 174.700 0.020 0.000 1.073 16 T CA 0.744 62.804 62.100 -0.066 0.000 1.134 16 T CB -0.227 68.641 68.868 -0.001 0.000 0.884 16 T HN 0.497 nan 8.240 nan 0.000 0.479 17 W N 1.487 122.715 121.300 -0.120 0.000 2.494 17 W HA 0.007 4.667 4.660 0.000 0.000 0.286 17 W C 1.726 178.196 176.519 -0.081 0.000 1.218 17 W CA 0.521 57.814 57.345 -0.087 0.000 1.313 17 W CB 0.066 29.475 29.460 -0.085 0.000 1.105 17 W HN 0.293 nan 8.180 nan 0.000 0.561 18 Q N -0.320 119.451 119.800 -0.048 0.000 2.250 18 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 18 Q C 0.682 176.581 176.000 -0.168 0.000 0.941 18 Q CA 0.844 56.568 55.803 -0.132 0.000 0.872 18 Q CB 0.144 28.865 28.738 -0.027 0.000 0.965 18 Q HN 0.300 nan 8.270 nan 0.000 0.480 19 Q N 0.875 120.584 119.800 -0.152 0.000 2.470 19 Q HA 0.256 4.596 4.340 0.000 0.000 0.389 19 Q C -2.409 173.473 176.000 -0.197 0.000 0.888 19 Q CA -1.433 54.273 55.803 -0.162 0.000 1.106 19 Q CB 1.281 29.941 28.738 -0.131 0.000 1.368 19 Q HN 0.181 nan 8.270 nan 0.000 0.403 20 P HA 0.030 nan 4.420 nan 0.000 0.274 20 P C -0.090 177.009 177.300 -0.334 0.000 1.246 20 P CA 0.065 63.002 63.100 -0.273 0.000 0.795 20 P CB 1.359 32.877 31.700 -0.303 0.000 1.006 21 E N -0.752 119.207 120.200 -0.402 0.000 2.290 21 E HA 0.064 4.414 4.350 0.000 0.000 0.199 21 E C 0.326 176.400 176.600 -0.877 0.000 0.912 21 E CA 0.346 56.382 56.400 -0.607 0.000 0.924 21 E CB 0.230 29.568 29.700 -0.603 0.000 0.901 21 E HN 0.569 nan 8.360 nan 0.000 0.487 22 H N -1.523 117.356 119.070 -0.318 0.000 2.977 22 H HA 0.314 4.870 4.556 0.000 0.000 0.350 22 H C -1.271 173.708 175.328 -0.583 0.000 1.238 22 H CA -0.689 55.126 56.048 -0.389 0.000 1.124 22 H CB 0.777 30.451 29.762 -0.148 0.000 1.866 22 H HN -0.097 nan 8.280 nan 0.000 0.550 23 Y N 0.041 120.126 120.300 -0.359 0.000 2.496 23 Y HA 0.333 4.883 4.550 0.000 0.000 0.331 23 Y C 0.389 175.952 175.900 -0.562 0.000 1.140 23 Y CA -0.500 57.190 58.100 -0.684 0.000 1.166 23 Y CB 1.230 38.961 38.460 -1.214 0.000 1.249 23 Y HN 0.387 nan 8.280 nan 0.000 0.479 24 D N 1.428 121.721 120.400 -0.178 0.000 2.671 24 D HA 0.316 4.956 4.640 0.000 0.000 0.232 24 D C -1.533 174.952 176.300 0.310 0.000 1.114 24 D CA -0.574 53.470 54.000 0.073 0.000 0.858 24 D CB 3.217 43.956 40.800 -0.101 0.000 1.544 24 D HN 0.295 nan 8.370 nan 0.000 0.471 25 L N 2.192 123.689 121.223 0.457 0.000 2.282 25 L HA 0.374 4.714 4.340 0.000 0.000 0.288 25 L C -1.649 175.372 176.870 0.251 0.000 1.033 25 L CA -0.327 54.789 54.840 0.459 0.000 0.807 25 L CB 0.576 42.890 42.059 0.425 0.000 1.209 25 L HN 0.226 nan 8.230 nan 0.000 0.423 26 Y N 5.792 126.238 120.300 0.244 0.000 2.331 26 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 26 Y C -0.208 175.791 175.900 0.164 0.000 0.992 26 Y CA -0.495 57.682 58.100 0.129 0.000 1.121 26 Y CB 1.448 39.867 38.460 -0.068 0.000 1.184 26 Y HN 0.412 nan 8.280 nan 0.000 0.469 27 I N 6.124 126.876 120.570 0.303 0.000 2.476 27 I HA 0.318 4.488 4.170 0.000 0.000 0.281 27 I C -2.605 173.667 176.117 0.260 0.000 1.040 27 I CA -2.381 59.077 61.300 0.262 0.000 1.094 27 I CB 1.745 39.909 38.000 0.274 0.000 1.219 27 I HN 0.333 nan 8.210 nan 0.000 0.450 28 P HA -0.046 nan 4.420 nan 0.000 0.263 28 P C 0.082 177.548 177.300 0.277 0.000 1.175 28 P CA 0.461 63.756 63.100 0.325 0.000 0.761 28 P CB 1.094 33.063 31.700 0.449 0.000 0.794 29 A N 4.353 127.328 122.820 0.258 0.000 1.995 29 A HA 0.442 4.762 4.320 0.000 0.000 0.200 29 A C 0.582 178.332 177.584 0.276 0.000 1.566 29 A CA 0.771 52.949 52.037 0.236 0.000 0.895 29 A CB -0.096 19.033 19.000 0.216 0.000 1.046 29 A HN 0.590 nan 8.150 nan 0.000 0.523 30 I N -3.378 117.394 120.570 0.336 0.000 2.800 30 I HA 0.546 4.716 4.170 0.000 0.000 0.294 30 I C -1.309 175.106 176.117 0.497 0.000 1.538 30 I CA -0.703 60.822 61.300 0.375 0.000 1.010 30 I CB 2.000 40.206 38.000 0.343 0.000 1.381 30 I HN -0.107 nan 8.210 nan 0.000 0.462 31 T N 2.673 117.480 114.554 0.421 0.000 2.908 31 T HA 0.783 5.133 4.350 0.000 0.000 0.290 31 T C -1.395 173.575 174.700 0.450 0.000 1.034 31 T CA -0.524 61.785 62.100 0.349 0.000 1.010 31 T CB 1.555 70.485 68.868 0.104 0.000 1.068 31 T HN 0.855 nan 8.240 nan 0.000 0.481 32 W N 0.187 121.532 121.300 0.074 0.000 3.137 32 W HA 0.706 5.366 4.660 0.000 0.000 0.324 32 W C -1.473 175.073 176.519 0.044 0.000 1.253 32 W CA -1.138 56.251 57.345 0.074 0.000 1.183 32 W CB 0.424 29.961 29.460 0.129 0.000 1.424 32 W HN 0.601 nan 8.180 nan 0.000 0.566 33 H N 1.032 120.292 119.070 0.317 0.000 2.481 33 H HA 0.547 5.103 4.556 0.000 0.000 0.339 33 H C 1.065 176.580 175.328 0.313 0.000 1.131 33 H CA 0.353 56.512 56.048 0.186 0.000 1.301 33 H CB 2.214 32.052 29.762 0.128 0.000 1.476 33 H HN 0.665 nan 8.280 nan 0.000 0.529 34 A N 2.812 125.862 122.820 0.383 0.000 1.968 34 A HA 0.046 4.366 4.320 0.000 0.000 0.217 34 A C 1.759 179.525 177.584 0.303 0.000 1.169 34 A CA 1.469 53.757 52.037 0.419 0.000 0.638 34 A CB -0.318 18.881 19.000 0.331 0.000 0.812 34 A HN 0.713 nan 8.150 nan 0.000 0.446 35 R N -0.889 119.760 120.500 0.248 0.000 2.868 35 R HA 0.539 4.879 4.340 0.000 0.000 0.289 35 R C 0.037 176.416 176.300 0.132 0.000 1.443 35 R CA -0.036 56.159 56.100 0.159 0.000 1.651 35 R CB -1.858 28.510 30.300 0.113 0.000 1.242 35 R HN 0.927 nan 8.270 nan 0.000 0.621 36 F N 0.546 120.592 119.950 0.160 0.000 2.586 36 F HA 0.599 5.127 4.527 0.000 0.000 0.344 36 F C 1.507 177.350 175.800 0.071 0.000 1.188 36 F CA -1.007 57.063 58.000 0.117 0.000 1.359 36 F CB -0.354 38.722 39.000 0.127 0.000 1.129 36 F HN 1.110 nan 8.300 nan 0.000 0.609 47 N N 0.220 119.034 118.700 0.191 0.000 2.174 47 N HA 0.298 5.038 4.740 0.000 0.000 0.225 47 N C -0.134 175.463 175.510 0.144 0.000 1.409 47 N CA 0.382 53.527 53.050 0.158 0.000 0.934 47 N CB -0.064 38.477 38.487 0.091 0.000 1.228 47 N HN 1.209 nan 8.380 nan 0.000 0.552 48 E N 1.149 121.432 120.200 0.137 0.000 2.458 48 E HA 0.109 4.460 4.350 0.000 0.000 0.264 48 E C -0.366 176.322 176.600 0.146 0.000 1.097 48 E CA 0.123 56.589 56.400 0.109 0.000 0.973 48 E CB 0.412 30.149 29.700 0.063 0.000 0.963 48 E HN 0.447 nan 8.360 nan 0.000 0.451 49 R N 4.292 124.877 120.500 0.142 0.000 2.576 49 R HA 0.311 4.651 4.340 0.000 0.000 0.283 49 R C -2.520 173.903 176.300 0.205 0.000 1.493 49 R CA -1.809 54.402 56.100 0.185 0.000 1.170 49 R CB 0.972 31.376 30.300 0.173 0.000 1.189 49 R HN 0.415 nan 8.270 nan 0.000 0.542 50 P HA 0.068 nan 4.420 nan 0.000 0.271 50 P C -0.368 177.129 177.300 0.328 0.000 1.216 50 P CA -0.356 62.882 63.100 0.230 0.000 0.776 50 P CB 0.896 32.689 31.700 0.155 0.000 0.881 51 W N 2.911 124.283 121.300 0.120 0.000 2.376 51 W HA 0.507 5.167 4.660 0.000 0.000 0.322 51 W C 0.131 176.808 176.519 0.263 0.000 1.160 51 W CA 0.921 58.354 57.345 0.146 0.000 1.218 51 W CB 1.540 31.020 29.460 0.033 0.000 1.205 51 W HN 0.748 nan 8.180 nan 0.000 0.559 52 G N 1.717 110.488 108.800 -0.049 0.000 2.339 52 G HA2 0.427 4.387 3.960 0.000 0.000 0.275 52 G HA3 0.427 4.387 3.960 0.000 0.000 0.275 52 G C -0.970 174.016 174.900 0.142 0.000 1.323 52 G CA -0.123 45.149 45.100 0.288 0.000 0.927 52 G HN 1.211 nan 8.290 nan 0.000 0.486 53 G N -2.079 106.880 108.800 0.265 0.000 2.368 53 G HA2 0.864 4.824 3.960 0.000 0.000 0.293 53 G HA3 0.864 4.824 3.960 0.000 0.000 0.293 53 G C -0.334 174.708 174.900 0.238 0.000 1.467 53 G CA 0.944 46.171 45.100 0.212 0.000 0.804 53 G HN 2.295 nan 8.290 nan 0.000 0.535 54 G N -1.564 107.406 108.800 0.283 0.000 2.600 54 G HA2 0.817 4.778 3.960 0.000 0.000 0.293 54 G HA3 0.817 4.778 3.960 0.000 0.000 0.293 54 G C -2.020 173.179 174.900 0.499 0.000 1.408 54 G CA -0.424 44.853 45.100 0.295 0.000 0.782 54 G HN 1.594 nan 8.290 nan 0.000 0.482 55 F N -0.401 119.728 119.950 0.298 0.000 2.613 55 F HA 0.818 5.345 4.527 0.000 0.000 0.310 55 F C 0.017 176.060 175.800 0.405 0.000 1.085 55 F CA 0.180 58.420 58.000 0.401 0.000 0.945 55 F CB 2.221 41.376 39.000 0.259 0.000 1.298 55 F HN 1.056 nan 8.300 nan 0.000 0.455 56 G N 3.333 111.941 108.800 -0.321 0.000 2.645 56 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 56 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 56 G C -2.385 172.288 174.900 -0.379 0.000 1.415 56 G CA -1.013 44.005 45.100 -0.136 0.000 0.785 56 G HN 0.784 nan 8.290 nan 0.000 0.483 57 L N 0.801 121.975 121.223 -0.082 0.000 2.331 57 L HA 0.803 5.143 4.340 0.000 0.000 0.275 57 L C 0.461 177.263 176.870 -0.114 0.000 1.022 57 L CA -0.732 54.044 54.840 -0.108 0.000 0.812 57 L CB 2.051 44.078 42.059 -0.054 0.000 1.257 57 L HN 0.827 nan 8.230 nan 0.000 0.435 58 S N 1.396 116.984 115.700 -0.188 0.000 2.656 58 S HA 0.854 5.325 4.470 0.000 0.000 0.273 58 S C -1.159 173.257 174.600 -0.307 0.000 1.168 58 S CA -1.107 56.907 58.200 -0.310 0.000 0.817 58 S CB 2.602 65.665 63.200 -0.229 0.000 1.146 58 S HN 0.791 nan 8.310 nan 0.000 0.475 59 R N -0.854 119.379 120.500 -0.445 0.000 2.710 59 R HA 0.608 4.948 4.340 0.000 0.000 0.270 59 R C -2.271 173.825 176.300 -0.341 0.000 1.021 59 R CA -1.018 54.922 56.100 -0.266 0.000 0.889 59 R CB 0.724 30.903 30.300 -0.201 0.000 1.243 59 R HN 0.657 nan 8.270 nan 0.000 0.464 60 W N 2.492 123.830 121.300 0.063 0.000 2.376 60 W HA 0.243 4.903 4.660 0.000 0.000 0.312 60 W C -0.113 176.451 176.519 0.075 0.000 1.060 60 W CA -0.114 57.285 57.345 0.090 0.000 1.221 60 W CB 1.341 30.846 29.460 0.075 0.000 1.281 60 W HN 0.662 nan 8.180 nan 0.000 0.456 61 D N 0.963 121.556 120.400 0.323 0.000 2.447 61 D HA -0.031 4.609 4.640 0.000 0.000 0.265 61 D C 1.482 177.884 176.300 0.170 0.000 1.250 61 D CA -0.204 53.924 54.000 0.212 0.000 1.046 61 D CB 0.426 41.392 40.800 0.277 0.000 1.095 61 D HN 0.523 nan 8.370 nan 0.000 0.555 62 E N 0.274 120.540 120.200 0.111 0.000 2.265 62 E HA -0.254 4.096 4.350 0.000 0.000 0.196 62 E C 0.933 177.585 176.600 0.087 0.000 0.996 62 E CA 1.167 57.616 56.400 0.083 0.000 0.832 62 E CB -0.376 29.356 29.700 0.053 0.000 0.756 62 E HN 0.572 nan 8.360 nan 0.000 0.491 63 K N -0.156 120.314 120.400 0.116 0.000 2.444 63 K HA 0.159 4.479 4.320 0.000 0.000 0.193 63 K C 0.946 177.595 176.600 0.081 0.000 1.024 63 K CA 0.460 56.806 56.287 0.098 0.000 1.077 63 K CB 0.354 32.930 32.500 0.127 0.000 0.833 63 K HN 0.327 nan 8.250 nan 0.000 0.517 64 G N 1.560 110.434 108.800 0.123 0.000 2.141 64 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 64 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 64 G C -0.414 174.619 174.900 0.222 0.000 0.982 64 G CA -0.366 44.809 45.100 0.126 0.000 0.662 64 G HN 0.220 nan 8.290 nan 0.000 0.527 65 N N -0.628 118.200 118.700 0.213 0.000 2.487 65 N HA 0.529 5.269 4.740 0.000 0.000 0.292 65 N C -0.462 175.097 175.510 0.083 0.000 1.108 65 N CA -0.530 52.569 53.050 0.083 0.000 0.956 65 N CB 0.975 39.483 38.487 0.034 0.000 1.176 65 N HN 0.327 nan 8.380 nan 0.000 0.484 66 W N 2.326 123.370 121.300 -0.428 0.000 2.315 66 W HA 0.267 4.927 4.660 0.000 0.000 0.316 66 W C -0.321 175.796 176.519 -0.669 0.000 1.211 66 W CA -0.024 56.894 57.345 -0.711 0.000 1.201 66 W CB 0.438 29.351 29.460 -0.912 0.000 1.184 66 W HN 0.379 nan 8.180 nan 0.000 0.544 67 H N 3.590 121.982 119.070 -1.129 0.000 2.679 67 H HA 0.610 5.166 4.556 0.000 0.000 0.360 67 H C -0.216 174.142 175.328 -1.616 0.000 1.105 67 H CA -0.819 54.635 56.048 -0.991 0.000 1.196 67 H CB 1.805 31.369 29.762 -0.330 0.000 1.636 67 H HN 0.626 nan 8.280 nan 0.000 0.531 68 G N 1.772 109.789 108.800 -1.305 0.000 2.667 68 G HA2 0.547 4.507 3.960 0.000 0.000 0.298 68 G HA3 0.547 4.507 3.960 0.000 0.000 0.298 68 G C -1.444 173.347 174.900 -0.180 0.000 1.377 68 G CA -0.664 43.949 45.100 -0.813 0.000 0.964 68 G HN 0.392 nan 8.290 nan 0.000 0.493 69 L N 1.390 122.631 121.223 0.031 0.000 2.362 69 L HA 0.642 4.982 4.340 0.000 0.000 0.275 69 L C -0.829 176.120 176.870 0.133 0.000 0.998 69 L CA -1.082 53.817 54.840 0.098 0.000 0.820 69 L CB 1.892 44.045 42.059 0.157 0.000 1.270 69 L HN 0.767 nan 8.230 nan 0.000 0.415 70 Y N 1.795 122.106 120.300 0.018 0.000 2.615 70 Y HA 0.920 5.470 4.550 0.000 0.000 0.341 70 Y C -1.035 174.837 175.900 -0.046 0.000 1.089 70 Y CA -1.420 56.630 58.100 -0.083 0.000 1.049 70 Y CB 1.902 40.086 38.460 -0.459 0.000 1.296 70 Y HN 0.499 nan 8.280 nan 0.000 0.470 71 A N 3.857 126.731 122.820 0.090 0.000 2.408 71 A HA 0.810 5.130 4.320 0.000 0.000 0.295 71 A C -0.973 176.697 177.584 0.144 0.000 1.040 71 A CA -0.564 51.528 52.037 0.091 0.000 0.707 71 A CB 0.950 20.011 19.000 0.102 0.000 1.235 71 A HN 1.144 nan 8.150 nan 0.000 0.418 72 M N 1.214 120.907 119.600 0.154 0.000 2.618 72 M HA 0.960 5.440 4.480 0.000 0.000 0.281 72 M C -0.778 175.638 176.300 0.193 0.000 1.267 72 M CA -0.674 54.725 55.300 0.166 0.000 0.845 72 M CB 2.289 34.947 32.600 0.098 0.000 1.732 72 M HN 1.424 nan 8.290 nan 0.000 0.461 73 A N 1.669 124.637 122.820 0.246 0.000 2.486 73 A HA 0.930 5.250 4.320 0.000 0.000 0.300 73 A C -1.552 176.354 177.584 0.537 0.000 1.048 73 A CA -0.632 51.543 52.037 0.230 0.000 0.696 73 A CB 1.161 20.212 19.000 0.086 0.000 1.278 73 A HN 1.152 nan 8.150 nan 0.000 0.405 74 F N -0.264 120.007 119.950 0.536 0.000 2.643 74 F HA 0.735 5.262 4.527 0.000 0.000 0.314 74 F C -0.479 175.428 175.800 0.178 0.000 1.096 74 F CA -1.346 56.892 58.000 0.396 0.000 0.953 74 F CB 1.208 40.365 39.000 0.262 0.000 1.345 74 F HN 0.259 nan 8.300 nan 0.000 0.468 75 K N 2.435 122.879 120.400 0.073 0.000 2.297 75 K HA 0.195 4.515 4.320 0.000 0.000 0.286 75 K C -0.530 176.123 176.600 0.089 0.000 1.053 75 K CA -0.209 55.977 56.287 -0.167 0.000 0.940 75 K CB 0.945 33.274 32.500 -0.285 0.000 1.019 75 K HN 0.875 nan 8.250 nan 0.000 0.475 76 D N 0.066 120.483 120.400 0.029 0.000 2.478 76 D HA -0.002 4.638 4.640 0.000 0.000 0.274 76 D C 0.735 176.997 176.300 -0.064 0.000 1.234 76 D CA -0.494 53.542 54.000 0.061 0.000 1.069 76 D CB 0.129 40.961 40.800 0.053 0.000 1.113 76 D HN 0.274 nan 8.370 nan 0.000 0.571 77 S N -2.275 113.314 115.700 -0.185 0.000 2.603 77 S HA -0.019 4.451 4.470 0.000 0.000 0.229 77 S C 0.678 174.934 174.600 -0.572 0.000 0.972 77 S CA -0.262 57.703 58.200 -0.392 0.000 0.935 77 S CB -0.792 62.102 63.200 -0.510 0.000 0.769 77 S HN 0.607 nan 8.310 nan 0.000 0.536 78 W N 1.478 122.738 121.300 -0.067 0.000 3.102 78 W HA 0.463 5.123 4.660 0.000 0.000 0.401 78 W C 0.633 177.102 176.519 -0.084 0.000 1.070 78 W CA -0.885 56.413 57.345 -0.078 0.000 1.921 78 W CB -0.315 29.081 29.460 -0.106 0.000 1.118 78 W HN 0.250 nan 8.180 nan 0.000 0.647 79 N N 1.598 120.321 118.700 0.038 0.000 2.735 79 N HA -0.209 4.531 4.740 0.000 0.000 0.248 79 N C -0.750 174.714 175.510 -0.077 0.000 1.083 79 N CA 0.859 53.879 53.050 -0.050 0.000 0.703 79 N CB -0.655 37.803 38.487 -0.048 0.000 1.005 79 N HN -0.090 nan 8.380 nan 0.000 0.550 80 K N -0.028 120.358 120.400 -0.024 0.000 2.259 80 K HA 0.241 4.562 4.320 0.000 0.000 0.252 80 K C -0.133 176.478 176.600 0.017 0.000 0.936 80 K CA -0.515 55.784 56.287 0.021 0.000 0.810 80 K CB 0.555 33.118 32.500 0.105 0.000 1.143 80 K HN 0.153 nan 8.250 nan 0.000 0.427 81 W N 1.724 123.106 121.300 0.137 0.000 2.257 81 W HA -0.009 4.651 4.660 0.000 0.000 0.337 81 W C 0.846 177.418 176.519 0.088 0.000 1.321 81 W CA 0.308 57.704 57.345 0.085 0.000 1.267 81 W CB 0.364 29.865 29.460 0.069 0.000 1.187 81 W HN 0.454 nan 8.180 nan 0.000 0.565 82 E N 5.890 126.182 120.200 0.153 0.000 2.235 82 E HA 0.297 4.647 4.350 0.000 0.000 0.252 82 E C -2.410 174.045 176.600 -0.241 0.000 0.886 82 E CA -2.310 54.017 56.400 -0.122 0.000 0.767 82 E CB 1.418 30.842 29.700 -0.460 0.000 1.205 82 E HN -0.010 nan 8.360 nan 0.000 0.421 83 P HA 0.367 nan 4.420 nan 0.000 0.284 83 P C -0.740 176.587 177.300 0.046 0.000 1.258 83 P CA -0.508 62.596 63.100 0.007 0.000 0.824 83 P CB 1.613 33.327 31.700 0.023 0.000 1.038 84 I N 0.417 121.049 120.570 0.104 0.000 2.752 84 I HA 0.690 4.860 4.170 0.000 0.000 0.295 84 I C -1.810 174.375 176.117 0.113 0.000 1.219 84 I CA -0.893 60.504 61.300 0.162 0.000 1.030 84 I CB 2.086 40.271 38.000 0.307 0.000 1.259 84 I HN 0.467 nan 8.210 nan 0.000 0.423 85 A N 4.398 127.213 122.820 -0.009 0.000 2.475 85 A HA 1.019 5.339 4.320 0.000 0.000 0.301 85 A C -0.589 176.733 177.584 -0.437 0.000 1.059 85 A CA 0.070 51.945 52.037 -0.269 0.000 0.710 85 A CB 1.761 20.659 19.000 -0.170 0.000 1.288 85 A HN 1.172 nan 8.150 nan 0.000 0.408 86 G N -0.868 107.345 108.800 -0.977 0.000 2.427 86 G HA2 0.493 4.454 3.960 0.000 0.000 0.306 86 G HA3 0.493 4.454 3.960 0.000 0.000 0.306 86 G C -2.036 172.598 174.900 -0.442 0.000 1.280 86 G CA -0.295 44.478 45.100 -0.544 0.000 0.837 86 G HN 1.505 nan 8.290 nan 0.000 0.482 87 Y N 0.339 120.589 120.300 -0.082 0.000 2.429 87 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 87 Y C 0.188 176.237 175.900 0.248 0.000 1.004 87 Y CA -0.181 57.953 58.100 0.058 0.000 1.075 87 Y CB 2.123 40.578 38.460 -0.009 0.000 1.214 87 Y HN 0.866 nan 8.280 nan 0.000 0.455 88 G N 3.617 112.126 108.800 -0.486 0.000 2.571 88 G HA2 0.451 4.412 3.960 0.000 0.000 0.304 88 G HA3 0.451 4.412 3.960 0.000 0.000 0.304 88 G C -2.660 171.775 174.900 -0.775 0.000 1.314 88 G CA -0.773 44.114 45.100 -0.356 0.000 0.975 88 G HN 0.797 nan 8.290 nan 0.000 0.485 89 W N 1.157 122.037 121.300 -0.700 0.000 3.022 89 W HA 0.709 5.369 4.660 0.000 0.000 0.335 89 W C -0.949 175.489 176.519 -0.135 0.000 1.133 89 W CA -0.724 56.305 57.345 -0.527 0.000 1.219 89 W CB 1.821 30.982 29.460 -0.499 0.000 1.409 89 W HN 0.492 nan 8.180 nan 0.000 0.507 90 E N 3.040 122.670 120.200 -0.951 0.000 2.292 90 E HA 0.244 4.594 4.350 0.000 0.000 0.272 90 E C -1.193 174.521 176.600 -1.476 0.000 0.881 90 E CA -1.007 54.801 56.400 -0.986 0.000 0.754 90 E CB 2.300 31.794 29.700 -0.343 0.000 1.201 90 E HN 0.227 nan 8.360 nan 0.000 0.425 91 S N 1.745 116.575 115.700 -1.450 0.000 2.498 91 S HA 0.160 4.630 4.470 0.000 0.000 0.281 91 S C -0.451 173.652 174.600 -0.827 0.000 1.265 91 S CA 0.110 57.750 58.200 -0.933 0.000 1.071 91 S CB 0.167 63.004 63.200 -0.605 0.000 0.894 91 S HN 0.407 nan 8.310 nan 0.000 0.491 92 T N 6.565 120.699 114.554 -0.701 0.000 2.829 92 T HA 0.482 4.832 4.350 0.000 0.000 0.280 92 T C -0.972 173.442 174.700 -0.476 0.000 0.999 92 T CA -0.530 61.352 62.100 -0.363 0.000 0.983 92 T CB 0.559 69.429 68.868 0.004 0.000 0.968 92 T HN 0.627 nan 8.240 nan 0.000 0.446 93 W N 1.915 123.247 121.300 0.053 0.000 2.736 93 W HA 0.489 5.149 4.660 0.000 0.000 0.335 93 W C 0.069 176.614 176.519 0.043 0.000 1.059 93 W CA -0.924 56.447 57.345 0.042 0.000 1.226 93 W CB 1.662 31.141 29.460 0.032 0.000 1.416 93 W HN 0.359 nan 8.180 nan 0.000 0.505 94 R N 2.737 123.373 120.500 0.226 0.000 2.477 94 R HA 0.185 4.525 4.340 0.000 0.000 0.285 94 R C -1.562 174.814 176.300 0.127 0.000 1.415 94 R CA -1.045 55.141 56.100 0.143 0.000 1.446 94 R CB 1.113 31.442 30.300 0.048 0.000 1.110 94 R HN 0.229 nan 8.270 nan 0.000 0.590 95 P HA 0.043 nan 4.420 nan 0.000 0.245 95 P C 0.043 177.355 177.300 0.020 0.000 1.203 95 P CA 0.398 63.537 63.100 0.065 0.000 0.792 95 P CB 0.732 32.450 31.700 0.029 0.000 0.997 96 L N -1.043 120.193 121.223 0.021 0.000 2.365 96 L HA 0.547 4.887 4.340 0.000 0.000 0.267 96 L C 1.853 178.749 176.870 0.044 0.000 1.033 96 L CA -0.783 54.053 54.840 -0.007 0.000 0.802 96 L CB 0.606 42.603 42.059 -0.103 0.000 1.267 96 L HN -0.281 nan 8.230 nan 0.000 0.457 97 A N -0.289 122.553 122.820 0.035 0.000 2.024 97 A HA -0.150 4.171 4.320 0.000 0.000 0.220 97 A C 0.801 178.436 177.584 0.084 0.000 1.164 97 A CA 1.235 53.302 52.037 0.050 0.000 0.643 97 A CB -0.386 18.636 19.000 0.037 0.000 0.806 97 A HN 0.768 nan 8.150 nan 0.000 0.451 98 D N 0.202 120.696 120.400 0.157 0.000 2.359 98 D HA 0.115 4.755 4.640 0.000 0.000 0.230 98 D C 1.072 177.468 176.300 0.160 0.000 1.118 98 D CA -0.247 53.869 54.000 0.192 0.000 0.844 98 D CB 0.708 41.729 40.800 0.368 0.000 1.059 98 D HN 0.452 nan 8.370 nan 0.000 0.493 99 E N 3.414 123.637 120.200 0.037 0.000 2.472 99 E HA -0.170 4.180 4.350 0.000 0.000 0.200 99 E C 0.302 176.830 176.600 -0.120 0.000 1.046 99 E CA 0.373 56.763 56.400 -0.017 0.000 0.871 99 E CB -0.034 29.640 29.700 -0.044 0.000 0.806 99 E HN 0.370 nan 8.360 nan 0.000 0.533 100 N N 0.454 118.991 118.700 -0.271 0.000 2.396 100 N HA -0.028 4.712 4.740 0.000 0.000 0.180 100 N C -0.125 175.000 175.510 -0.642 0.000 1.028 100 N CA 0.347 53.005 53.050 -0.654 0.000 0.893 100 N CB -0.199 37.480 38.487 -1.348 0.000 0.967 100 N HN 0.143 nan 8.380 nan 0.000 0.440 101 F N 1.247 121.006 119.950 -0.318 0.000 2.495 101 F HA 0.087 4.614 4.527 0.000 0.000 0.365 101 F C 0.843 176.578 175.800 -0.107 0.000 1.090 101 F CA -0.316 57.574 58.000 -0.183 0.000 1.235 101 F CB 0.371 39.351 39.000 -0.034 0.000 1.119 101 F HN 0.143 nan 8.300 nan 0.000 0.562 102 H N 1.459 120.579 119.070 0.083 0.000 2.851 102 H HA 0.807 5.364 4.556 0.000 0.000 0.372 102 H C -1.651 173.745 175.328 0.112 0.000 1.158 102 H CA -1.273 54.801 56.048 0.044 0.000 1.159 102 H CB 1.203 30.902 29.762 -0.105 0.000 1.757 102 H HN 0.499 nan 8.280 nan 0.000 0.546 103 L N 1.963 123.358 121.223 0.286 0.000 2.401 103 L HA 0.828 5.168 4.340 0.000 0.000 0.266 103 L C 0.008 177.104 176.870 0.377 0.000 0.991 103 L CA -0.757 54.237 54.840 0.257 0.000 0.818 103 L CB 2.445 44.626 42.059 0.202 0.000 1.321 103 L HN 1.033 nan 8.230 nan 0.000 0.413 104 G N 2.308 111.273 108.800 0.275 0.000 2.690 104 G HA2 0.807 4.768 3.960 0.000 0.000 0.293 104 G HA3 0.807 4.768 3.960 0.000 0.000 0.293 104 G C -1.845 173.175 174.900 0.200 0.000 1.399 104 G CA -0.484 44.754 45.100 0.230 0.000 0.890 104 G HN 0.374 nan 8.290 nan 0.000 0.485 105 L N 0.429 121.756 121.223 0.174 0.000 2.464 105 L HA 0.809 5.150 4.340 0.000 0.000 0.266 105 L C 0.515 177.422 176.870 0.062 0.000 0.965 105 L CA -0.359 54.587 54.840 0.177 0.000 0.833 105 L CB 2.287 44.543 42.059 0.328 0.000 1.296 105 L HN 1.036 nan 8.230 nan 0.000 0.405 106 G N 1.760 110.661 108.800 0.168 0.000 2.619 106 G HA2 0.565 4.525 3.960 0.000 0.000 0.146 106 G HA3 0.565 4.525 3.960 0.000 0.000 0.146 106 G C -1.805 173.419 174.900 0.540 0.000 1.192 106 G CA -0.109 45.195 45.100 0.340 0.000 1.063 106 G HN 0.568 nan 8.290 nan 0.000 0.538 107 F N -1.526 118.667 119.950 0.405 0.000 2.713 107 F HA 0.831 5.359 4.527 0.001 0.000 0.311 107 F C -0.927 175.095 175.800 0.369 0.000 1.141 107 F CA -0.602 57.614 58.000 0.359 0.000 0.939 107 F CB 1.848 41.061 39.000 0.355 0.000 1.325 107 F HN 0.672 nan 8.300 nan 0.000 0.453 108 T N 1.065 115.833 114.554 0.356 0.000 2.876 108 T HA 0.824 5.174 4.350 0.000 0.000 0.289 108 T C -1.382 173.637 174.700 0.531 0.000 1.014 108 T CA -0.242 62.044 62.100 0.311 0.000 0.986 108 T CB 1.288 70.353 68.868 0.330 0.000 1.021 108 T HN 1.307 nan 8.240 nan 0.000 0.458 109 A N 2.496 125.651 122.820 0.559 0.000 2.343 109 A HA 0.967 5.287 4.320 0.000 0.000 0.316 109 A C 0.319 178.122 177.584 0.365 0.000 1.104 109 A CA -0.064 52.284 52.037 0.518 0.000 0.768 109 A CB 1.285 20.709 19.000 0.707 0.000 1.213 109 A HN 1.360 nan 8.150 nan 0.000 0.456 110 G N -0.494 108.463 108.800 0.261 0.000 2.494 110 G HA2 0.573 4.533 3.960 0.000 0.000 0.308 110 G HA3 0.573 4.533 3.960 0.000 0.000 0.308 110 G C -1.806 173.169 174.900 0.125 0.000 1.263 110 G CA -0.071 45.120 45.100 0.152 0.000 0.840 110 G HN 1.256 nan 8.290 nan 0.000 0.479 111 V N -0.304 119.661 119.914 0.085 0.000 2.841 111 V HA 0.812 4.933 4.120 0.000 0.000 0.310 111 V C -0.114 176.042 176.094 0.102 0.000 1.090 111 V CA -0.320 62.029 62.300 0.082 0.000 0.930 111 V CB 1.780 33.632 31.823 0.047 0.000 1.014 111 V HN 1.061 nan 8.190 nan 0.000 0.425 112 T N 2.067 116.694 114.554 0.121 0.000 2.864 112 T HA 0.918 5.268 4.350 0.000 0.000 0.289 112 T C -1.278 173.513 174.700 0.152 0.000 1.082 112 T CA 0.120 62.307 62.100 0.144 0.000 1.009 112 T CB 1.948 70.926 68.868 0.183 0.000 1.234 112 T HN 1.304 nan 8.240 nan 0.000 0.526 113 A N 1.851 124.783 122.820 0.186 0.000 2.547 113 A HA 0.845 5.166 4.320 0.000 0.000 0.297 113 A C -1.090 176.624 177.584 0.216 0.000 1.056 113 A CA -0.735 51.448 52.037 0.244 0.000 0.688 113 A CB 1.465 20.664 19.000 0.331 0.000 1.282 113 A HN 0.775 nan 8.150 nan 0.000 0.400 114 R N 0.564 121.090 120.500 0.043 0.000 2.795 114 R HA 0.340 4.680 4.340 0.000 0.000 0.275 114 R C -0.159 175.630 176.300 -0.852 0.000 0.981 114 R CA -0.683 55.254 56.100 -0.272 0.000 0.917 114 R CB 1.966 32.254 30.300 -0.020 0.000 1.202 114 R HN 0.887 nan 8.270 nan 0.000 0.469 115 D N 0.970 120.733 120.400 -1.061 0.000 2.178 115 D HA -0.144 4.496 4.640 0.000 0.000 0.201 115 D C 0.799 176.781 176.300 -0.530 0.000 0.980 115 D CA 1.725 55.190 54.000 -0.891 0.000 0.842 115 D CB 0.232 40.808 40.800 -0.374 0.000 0.948 115 D HN 0.479 nan 8.370 nan 0.000 0.472 116 N N -0.431 117.913 118.700 -0.594 0.000 2.132 116 N HA -0.158 4.582 4.740 0.000 0.000 0.191 116 N C 0.227 175.238 175.510 -0.831 0.000 1.015 116 N CA 1.061 53.599 53.050 -0.854 0.000 0.864 116 N CB -0.126 37.407 38.487 -1.590 0.000 1.006 116 N HN 0.410 nan 8.380 nan 0.000 0.430 117 W N 0.732 121.947 121.300 -0.142 0.000 2.159 117 W HA 0.393 5.053 4.660 0.001 0.000 0.375 117 W C -0.153 176.315 176.519 -0.085 0.000 0.794 117 W CA -0.636 56.656 57.345 -0.088 0.000 2.716 117 W CB -0.700 28.729 29.460 -0.051 0.000 1.583 117 W HN 0.052 nan 8.180 nan 0.000 0.702 118 N N 0.390 119.079 118.700 -0.018 0.000 2.708 118 N HA -0.295 4.445 4.740 0.000 0.000 0.249 118 N C -0.254 175.360 175.510 0.174 0.000 1.097 118 N CA 1.672 54.756 53.050 0.056 0.000 0.710 118 N CB -2.216 36.324 38.487 0.088 0.000 1.032 118 N HN 0.449 nan 8.380 nan 0.000 0.551 119 Y N -2.983 117.386 120.300 0.116 0.000 4.177 119 Y HA -0.284 4.267 4.550 0.000 0.000 0.227 119 Y C 1.126 177.088 175.900 0.103 0.000 1.154 119 Y CA 0.893 59.057 58.100 0.106 0.000 1.887 119 Y CB -2.209 36.292 38.460 0.068 0.000 1.594 119 Y HN 0.520 nan 8.280 nan 0.000 0.668 120 I N 0.260 120.954 120.570 0.206 0.000 2.648 120 I HA 0.304 4.474 4.170 0.000 0.000 0.284 120 I C -1.874 174.323 176.117 0.133 0.000 1.153 120 I CA -1.867 59.520 61.300 0.145 0.000 1.426 120 I CB 0.713 38.777 38.000 0.108 0.000 1.381 120 I HN -0.191 nan 8.210 nan 0.000 0.571 121 P HA 0.294 nan 4.420 nan 0.000 0.271 121 P C -0.985 176.346 177.300 0.052 0.000 1.216 121 P CA 0.002 63.153 63.100 0.085 0.000 0.776 121 P CB 0.920 32.655 31.700 0.059 0.000 0.881 122 L N 4.431 125.688 121.223 0.057 0.000 2.385 122 L HA 0.494 4.834 4.340 0.000 0.000 0.273 122 L C -2.307 174.590 176.870 0.045 0.000 0.990 122 L CA -2.534 52.319 54.840 0.022 0.000 0.821 122 L CB 2.485 44.559 42.059 0.025 0.000 1.279 122 L HN 0.182 nan 8.230 nan 0.000 0.412 123 P HA 0.228 nan 4.420 nan 0.000 0.278 123 P C -1.002 176.346 177.300 0.080 0.000 1.238 123 P CA -0.330 62.805 63.100 0.059 0.000 0.794 123 P CB 1.848 33.574 31.700 0.043 0.000 0.955 124 V N 4.212 124.201 119.914 0.125 0.000 2.531 124 V HA 0.385 4.505 4.120 0.000 0.000 0.301 124 V C -0.300 175.913 176.094 0.198 0.000 1.034 124 V CA -0.547 61.848 62.300 0.158 0.000 0.865 124 V CB 1.634 33.577 31.823 0.199 0.000 0.995 124 V HN 0.387 nan 8.190 nan 0.000 0.424 125 L N 6.931 128.263 121.223 0.183 0.000 2.457 125 L HA 0.727 5.067 4.340 0.000 0.000 0.266 125 L C -1.196 175.802 176.870 0.213 0.000 0.979 125 L CA 0.245 55.218 54.840 0.222 0.000 0.857 125 L CB 1.154 43.297 42.059 0.141 0.000 1.213 125 L HN 0.579 nan 8.230 nan 0.000 0.418 126 L N 5.734 127.129 121.223 0.287 0.000 2.376 126 L HA 0.727 5.067 4.340 0.000 0.000 0.258 126 L C -2.390 174.674 176.870 0.324 0.000 1.013 126 L CA -1.728 53.266 54.840 0.256 0.000 0.822 126 L CB 2.922 45.118 42.059 0.229 0.000 1.388 126 L HN 0.386 nan 8.230 nan 0.000 0.413 127 P HA 0.338 nan 4.420 nan 0.000 0.277 127 P C -1.392 176.071 177.300 0.271 0.000 1.240 127 P CA -0.270 63.014 63.100 0.306 0.000 0.798 127 P CB 1.385 33.241 31.700 0.261 0.000 0.979 128 L N 0.963 122.332 121.223 0.245 0.000 2.370 128 L HA 0.811 5.152 4.340 0.000 0.000 0.266 128 L C -0.126 176.799 176.870 0.091 0.000 1.002 128 L CA -0.883 54.047 54.840 0.149 0.000 0.818 128 L CB 2.216 44.357 42.059 0.137 0.000 1.325 128 L HN 0.454 nan 8.230 nan 0.000 0.418 129 A N 1.434 124.253 122.820 -0.001 0.000 2.539 129 A HA 0.906 5.226 4.320 0.000 0.000 0.296 129 A C -0.949 176.566 177.584 -0.115 0.000 1.073 129 A CA -0.384 51.649 52.037 -0.007 0.000 0.700 129 A CB 2.159 21.184 19.000 0.042 0.000 1.296 129 A HN 0.666 nan 8.150 nan 0.000 0.405 130 S N -0.458 115.202 115.700 -0.066 0.000 2.570 130 S HA 0.769 5.239 4.470 0.000 0.000 0.270 130 S C -1.548 173.055 174.600 0.006 0.000 1.149 130 S CA -0.422 57.717 58.200 -0.102 0.000 0.837 130 S CB 1.286 64.364 63.200 -0.205 0.000 1.124 130 S HN 2.171 nan 8.310 nan 0.000 0.465 131 V N 0.833 120.751 119.914 0.008 0.000 2.760 131 V HA 0.946 5.067 4.120 0.000 0.000 0.309 131 V C -0.006 176.031 176.094 -0.095 0.000 1.077 131 V CA 0.675 62.970 62.300 -0.008 0.000 0.910 131 V CB 1.463 33.295 31.823 0.015 0.000 1.008 131 V HN 1.719 nan 8.190 nan 0.000 0.424 132 G N 3.989 112.592 108.800 -0.328 0.000 2.649 132 G HA2 0.545 4.506 3.960 0.000 0.000 0.290 132 G HA3 0.545 4.506 3.960 0.000 0.000 0.290 132 G C -2.478 172.035 174.900 -0.645 0.000 1.426 132 G CA -0.601 44.212 45.100 -0.478 0.000 0.794 132 G HN 0.987 nan 8.290 nan 0.000 0.483 133 Y N 0.993 121.000 120.300 -0.488 0.000 2.332 133 Y HA 0.494 5.044 4.550 0.000 0.000 0.326 133 Y C 0.882 176.658 175.900 -0.206 0.000 0.978 133 Y CA 0.885 58.694 58.100 -0.484 0.000 1.205 133 Y CB 1.110 39.227 38.460 -0.573 0.000 1.131 133 Y HN 1.686 nan 8.280 nan 0.000 0.462 134 G N 6.469 115.034 108.800 -0.391 0.000 2.591 134 G HA2 -0.327 3.633 3.960 0.000 0.000 0.298 134 G HA3 -0.327 3.633 3.960 0.000 0.000 0.298 134 G C -1.700 173.257 174.900 0.095 0.000 1.195 134 G CA 0.139 45.141 45.100 -0.163 0.000 0.989 134 G HN 0.584 nan 8.290 nan 0.000 0.551 135 P HA 0.300 nan 4.420 nan 0.000 0.249 135 P C 0.104 177.502 177.300 0.164 0.000 1.229 135 P CA 0.630 63.810 63.100 0.133 0.000 0.788 135 P CB 0.215 31.989 31.700 0.124 0.000 1.072 136 V N 0.336 120.336 119.914 0.144 0.000 2.357 136 V HA 0.384 4.504 4.120 0.000 0.000 0.284 136 V C 0.025 176.104 176.094 -0.025 0.000 1.018 136 V CA -0.032 62.307 62.300 0.066 0.000 0.841 136 V CB 1.634 33.538 31.823 0.136 0.000 0.991 136 V HN -0.064 nan 8.190 nan 0.000 0.437 137 T N 5.106 119.572 114.554 -0.146 0.000 2.881 137 T HA 0.475 4.826 4.350 0.000 0.000 0.290 137 T C -0.938 173.640 174.700 -0.204 0.000 1.000 137 T CA -0.315 61.707 62.100 -0.129 0.000 0.978 137 T CB 1.523 70.332 68.868 -0.100 0.000 0.997 137 T HN 0.411 nan 8.240 nan 0.000 0.443 138 F N 3.806 123.580 119.950 -0.294 0.000 2.371 138 F HA 0.543 5.070 4.527 0.000 0.000 0.363 138 F C 0.194 175.735 175.800 -0.432 0.000 1.122 138 F CA -0.387 57.405 58.000 -0.347 0.000 1.129 138 F CB 0.665 39.516 39.000 -0.249 0.000 1.173 138 F HN 0.481 nan 8.300 nan 0.000 0.489 139 Q N 8.021 127.142 119.800 -1.131 0.000 2.394 139 Q HA 0.686 5.026 4.340 0.000 0.000 0.273 139 Q C -1.308 173.561 176.000 -1.885 0.000 1.089 139 Q CA -1.020 54.088 55.803 -1.158 0.000 0.812 139 Q CB 2.220 30.438 28.738 -0.867 0.000 1.353 139 Q HN 0.855 nan 8.270 nan 0.000 0.438 140 M N 0.245 119.088 119.600 -1.262 0.000 2.569 140 M HA 0.635 5.116 4.480 0.000 0.000 0.279 140 M C -1.546 174.512 176.300 -0.403 0.000 1.253 140 M CA -0.713 53.964 55.300 -1.039 0.000 0.867 140 M CB 2.243 34.536 32.600 -0.512 0.000 1.727 140 M HN 0.577 nan 8.290 nan 0.000 0.467 141 T N 0.063 114.551 114.554 -0.110 0.000 2.926 141 T HA 0.681 5.032 4.350 0.000 0.000 0.289 141 T C -2.224 172.572 174.700 0.159 0.000 1.054 141 T CA -0.295 61.895 62.100 0.150 0.000 1.015 141 T CB 1.778 70.820 68.868 0.289 0.000 1.167 141 T HN 0.657 nan 8.240 nan 0.000 0.526 142 Y N 2.721 123.012 120.300 -0.016 0.000 2.361 142 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 142 Y C -1.280 174.538 175.900 -0.137 0.000 0.965 142 Y CA -1.417 56.534 58.100 -0.248 0.000 1.091 142 Y CB 0.859 39.126 38.460 -0.322 0.000 1.182 142 Y HN 0.383 nan 8.280 nan 0.000 0.450 143 I N 8.864 128.921 120.570 -0.854 0.000 2.287 143 I HA 0.326 4.496 4.170 0.000 0.000 0.290 143 I C -2.460 173.150 176.117 -0.845 0.000 1.069 143 I CA -3.645 57.301 61.300 -0.590 0.000 1.237 143 I CB 0.208 38.016 38.000 -0.320 0.000 1.418 143 I HN 0.480 nan 8.210 nan 0.000 0.481 144 P HA 0.476 nan 4.420 nan 0.000 0.271 144 P C 0.144 177.370 177.300 -0.123 0.000 1.218 144 P CA -0.020 62.951 63.100 -0.216 0.000 0.780 144 P CB 0.962 32.702 31.700 0.066 0.000 0.901 145 G N -0.365 108.413 108.800 -0.037 0.000 2.376 145 G HA2 0.532 4.492 3.960 0.000 0.000 0.302 145 G HA3 0.532 4.492 3.960 0.000 0.000 0.302 145 G C -1.548 173.366 174.900 0.024 0.000 1.586 145 G CA -0.073 45.023 45.100 -0.008 0.000 0.907 145 G HN 0.594 nan 8.290 nan 0.000 0.655 146 T N -1.187 113.385 114.554 0.031 0.000 2.934 146 T HA 0.908 5.258 4.350 0.000 0.000 0.328 146 T C 0.097 174.815 174.700 0.031 0.000 1.068 146 T CA 0.712 62.834 62.100 0.037 0.000 1.018 146 T CB -0.157 68.733 68.868 0.037 0.000 1.009 146 T HN 2.627 nan 8.240 nan 0.000 0.471 147 Y N -0.163 120.153 120.300 0.028 0.000 2.813 147 Y HA 0.306 4.856 4.550 0.000 0.000 0.028 147 Y C 1.368 177.287 175.900 0.032 0.000 2.124 147 Y CA 0.399 58.514 58.100 0.025 0.000 1.204 147 Y CB -2.224 36.252 38.460 0.027 0.000 1.889 147 Y HN 2.667 nan 8.280 nan 0.000 0.285 148 N N -0.491 118.224 118.700 0.026 0.000 2.806 148 N HA -0.391 4.349 4.740 0.000 0.000 0.227 148 N C 1.373 176.914 175.510 0.052 0.000 0.807 148 N CA 2.983 56.057 53.050 0.039 0.000 1.400 148 N CB -1.862 36.658 38.487 0.055 0.000 0.942 148 N HN 1.889 nan 8.380 nan 0.000 0.607 149 N N 0.750 119.480 118.700 0.049 0.000 2.104 149 N HA 0.140 4.880 4.740 0.000 0.000 0.190 149 N C 1.581 177.095 175.510 0.006 0.000 1.024 149 N CA 2.405 55.483 53.050 0.047 0.000 0.853 149 N CB -0.174 38.333 38.487 0.033 0.000 1.008 149 N HN 1.204 nan 8.380 nan 0.000 0.424 150 G N -0.469 108.316 108.800 -0.025 0.000 3.206 150 G HA2 0.084 4.044 3.960 0.000 0.000 0.146 150 G HA3 0.084 4.044 3.960 0.000 0.000 0.146 150 G C -0.581 174.257 174.900 -0.103 0.000 1.214 150 G CA 0.132 45.158 45.100 -0.123 0.000 1.297 150 G HN 0.125 nan 8.290 nan 0.000 0.659 151 N N -1.146 117.427 118.700 -0.212 0.000 2.727 151 N HA -0.120 4.620 4.740 0.000 0.000 0.249 151 N C -0.752 174.705 175.510 -0.088 0.000 1.048 151 N CA 0.990 54.008 53.050 -0.053 0.000 0.714 151 N CB -0.905 37.657 38.487 0.125 0.000 0.959 151 N HN 1.049 nan 8.380 nan 0.000 0.544 152 V N 0.889 120.530 119.914 -0.456 0.000 2.789 152 V HA 0.606 4.726 4.120 0.000 0.000 0.311 152 V C -0.991 174.711 176.094 -0.654 0.000 1.073 152 V CA -0.808 61.188 62.300 -0.506 0.000 0.921 152 V CB 1.285 32.807 31.823 -0.503 0.000 1.009 152 V HN 0.152 nan 8.190 nan 0.000 0.426 153 Y N 5.447 125.409 120.300 -0.564 0.000 2.334 153 Y HA 0.561 5.111 4.550 0.000 0.000 0.328 153 Y C -0.312 175.288 175.900 -0.501 0.000 1.130 153 Y CA -0.284 57.383 58.100 -0.721 0.000 1.163 153 Y CB 1.753 39.171 38.460 -1.737 0.000 1.207 153 Y HN 0.661 nan 8.280 nan 0.000 0.471 154 F N 2.605 122.399 119.950 -0.261 0.000 2.518 154 F HA 0.827 5.354 4.527 0.000 0.000 0.323 154 F C -1.019 174.710 175.800 -0.118 0.000 1.129 154 F CA -0.790 57.136 58.000 -0.122 0.000 0.920 154 F CB 0.796 39.751 39.000 -0.076 0.000 1.160 154 F HN 0.563 nan 8.300 nan 0.000 0.440 155 A N 5.217 127.868 122.820 -0.282 0.000 2.380 155 A HA 0.801 5.121 4.320 0.000 0.000 0.315 155 A C -2.089 175.114 177.584 -0.635 0.000 1.101 155 A CA -0.673 50.883 52.037 -0.802 0.000 0.771 155 A CB 0.885 19.449 19.000 -0.727 0.000 1.287 155 A HN 0.960 nan 8.150 nan 0.000 0.436 156 W N 0.348 121.230 121.300 -0.696 0.000 3.033 156 W HA 0.757 5.417 4.660 0.000 0.000 0.336 156 W C -0.961 175.311 176.519 -0.412 0.000 1.173 156 W CA -1.144 55.936 57.345 -0.442 0.000 1.185 156 W CB 0.978 30.223 29.460 -0.359 0.000 1.425 156 W HN 0.363 nan 8.180 nan 0.000 0.536 157 M N 3.103 122.660 119.600 -0.072 0.000 2.249 157 M HA 0.376 4.856 4.480 0.000 0.000 0.351 157 M C -0.273 175.841 176.300 -0.309 0.000 1.180 157 M CA -0.580 54.542 55.300 -0.296 0.000 1.127 157 M CB 1.253 33.618 32.600 -0.391 0.000 1.546 157 M HN 0.755 nan 8.290 nan 0.000 0.461 158 R N 2.392 122.581 120.500 -0.519 0.000 2.409 158 R HA 0.513 4.853 4.340 0.000 0.000 0.313 158 R C -1.854 174.136 176.300 -0.517 0.000 0.953 158 R CA -0.274 55.536 56.100 -0.484 0.000 0.849 158 R CB 0.932 30.960 30.300 -0.453 0.000 1.171 158 R HN 0.502 nan 8.270 nan 0.000 0.458 159 F N 3.059 123.000 119.950 -0.014 0.000 2.361 159 F HA 0.270 4.797 4.527 0.001 0.000 0.364 159 F C 0.623 176.537 175.800 0.190 0.000 1.117 159 F CA -0.544 57.506 58.000 0.084 0.000 1.071 159 F CB 1.658 40.713 39.000 0.092 0.000 1.188 159 F HN 0.314 nan 8.300 nan 0.000 0.464 160 Q N 4.938 124.910 119.800 0.287 0.000 2.288 160 Q HA 0.456 4.797 4.340 0.000 0.000 0.254 160 Q C -1.314 174.904 176.000 0.364 0.000 0.932 160 Q CA -0.443 55.501 55.803 0.235 0.000 0.902 160 Q CB 0.961 29.754 28.738 0.092 0.000 1.203 160 Q HN 0.622 nan 8.270 nan 0.000 0.415 161 F N 2.117 122.171 119.950 0.174 0.000 2.613 161 F HA 0.627 5.155 4.527 0.000 0.000 0.310 161 F C -1.078 174.884 175.800 0.270 0.000 1.085 161 F CA -1.233 56.886 58.000 0.199 0.000 0.945 161 F CB 0.539 39.662 39.000 0.206 0.000 1.298 161 F HN 0.635 nan 8.300 nan 0.000 0.455 162 L N 0.000 121.439 121.223 0.359 0.000 2.949 162 L HA 0.000 4.340 4.340 0.000 0.000 0.249 162 L CA 0.000 54.995 54.840 0.259 0.000 0.813 162 L CB 0.000 42.245 42.059 0.310 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502