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 3ix9_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKKIVAIWAQ DEEGVIGKDN RLPWYLPAEL QHFKETTLNH AILMGRVTFD DATA SEQUENCE GMGRRLLPKR ETLILTRNPE EKIDGVATFH DVQSVLDWYS AQEKNLYIVG DATA SEQUENCE GKQIFQAFEP YLDEVIVTHI HARVEGDTYF PAEFDLSLFE TVSSKFYTKD DATA SEQUENCE EKNPYDFTIQ YRKRKE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.048 0.000 1.109 2 T CA 0.000 62.124 62.100 0.040 0.000 1.349 2 T CB 0.000 68.888 68.868 0.034 0.000 0.612 3 K N 2.610 123.034 120.400 0.040 0.000 2.350 3 K HA 0.467 4.785 4.320 -0.003 0.000 0.279 3 K C -0.425 176.264 176.600 0.149 0.000 1.027 3 K CA -0.096 56.228 56.287 0.062 0.000 0.969 3 K CB 0.357 32.836 32.500 -0.036 0.000 0.954 3 K HN 0.689 nan 8.250 nan 0.000 0.474 4 K N 3.064 123.571 120.400 0.178 0.000 2.579 4 K HA 0.371 4.689 4.320 -0.003 0.000 0.284 4 K C -1.134 175.458 176.600 -0.015 0.000 0.990 4 K CA -0.919 55.456 56.287 0.148 0.000 0.880 4 K CB 0.930 33.468 32.500 0.062 0.000 1.488 4 K HN 0.370 nan 8.250 nan 0.000 0.425 5 I N 2.065 122.562 120.570 -0.121 0.000 2.339 5 I HA 0.299 4.467 4.170 -0.003 0.000 0.290 5 I C -0.848 175.191 176.117 -0.130 0.000 0.994 5 I CA -1.197 59.941 61.300 -0.270 0.000 1.191 5 I CB 1.840 39.653 38.000 -0.312 0.000 1.343 5 I HN 0.283 nan 8.210 nan 0.000 0.458 6 V N 5.548 125.322 119.914 -0.233 0.000 2.540 6 V HA 0.623 4.741 4.120 -0.003 0.000 0.302 6 V C 0.240 176.375 176.094 0.069 0.000 1.035 6 V CA -0.679 61.569 62.300 -0.086 0.000 0.873 6 V CB 1.688 33.387 31.823 -0.207 0.000 0.992 6 V HN 0.814 nan 8.190 nan 0.000 0.428 7 A N 5.340 128.277 122.820 0.196 0.000 2.309 7 A HA 0.891 5.209 4.320 -0.003 0.000 0.298 7 A C -0.673 177.119 177.584 0.348 0.000 1.165 7 A CA -0.423 51.832 52.037 0.362 0.000 0.821 7 A CB 0.723 19.976 19.000 0.422 0.000 1.102 7 A HN 0.963 nan 8.150 nan 0.000 0.500 8 I N 2.318 123.173 120.570 0.474 0.000 2.569 8 I HA 0.778 4.946 4.170 -0.003 0.000 0.290 8 I C -1.488 174.918 176.117 0.481 0.000 1.088 8 I CA -0.572 60.897 61.300 0.281 0.000 1.047 8 I CB 1.303 39.425 38.000 0.203 0.000 1.237 8 I HN 0.982 nan 8.210 nan 0.000 0.421 9 W N 6.249 127.518 121.300 -0.051 0.000 3.005 9 W HA 0.879 5.537 4.660 -0.003 0.000 0.343 9 W C -2.055 174.388 176.519 -0.127 0.000 1.243 9 W CA -0.843 56.493 57.345 -0.015 0.000 1.186 9 W CB 0.663 29.969 29.460 -0.256 0.000 1.453 9 W HN 0.620 nan 8.180 nan 0.000 0.575 10 A N 1.816 124.717 122.820 0.135 0.000 2.386 10 A HA 0.835 5.153 4.320 -0.003 0.000 0.311 10 A C -0.998 176.657 177.584 0.118 0.000 1.068 10 A CA -0.836 51.134 52.037 -0.112 0.000 0.743 10 A CB 1.738 20.684 19.000 -0.091 0.000 1.258 10 A HN 0.844 nan 8.150 nan 0.000 0.429 11 Q N 1.105 120.809 119.800 -0.159 0.000 2.418 11 Q HA 0.554 4.892 4.340 -0.003 0.000 0.282 11 Q C -1.249 174.613 176.000 -0.229 0.000 1.044 11 Q CA -0.928 54.869 55.803 -0.010 0.000 0.813 11 Q CB 1.682 30.509 28.738 0.149 0.000 1.428 11 Q HN 0.683 nan 8.270 nan 0.000 0.402 12 D N 0.748 121.067 120.400 -0.134 0.000 2.440 12 D HA 0.013 4.651 4.640 -0.003 0.000 0.269 12 D C 0.347 176.623 176.300 -0.040 0.000 1.249 12 D CA -0.105 53.795 54.000 -0.167 0.000 1.055 12 D CB 0.572 41.310 40.800 -0.103 0.000 1.104 12 D HN 0.770 nan 8.370 nan 0.000 0.561 13 E N -1.096 119.084 120.200 -0.034 0.000 2.209 13 E HA -0.152 4.195 4.350 -0.003 0.000 0.196 13 E C 0.982 177.619 176.600 0.061 0.000 0.993 13 E CA 0.998 57.402 56.400 0.007 0.000 0.819 13 E CB 0.161 29.848 29.700 -0.022 0.000 0.745 13 E HN 0.385 nan 8.360 nan 0.000 0.477 14 E N -1.078 119.176 120.200 0.090 0.000 2.476 14 E HA 0.107 4.455 4.350 -0.003 0.000 0.196 14 E C 0.906 177.675 176.600 0.282 0.000 1.029 14 E CA 0.479 56.988 56.400 0.181 0.000 0.896 14 E CB 1.193 31.033 29.700 0.233 0.000 1.012 14 E HN 0.321 nan 8.360 nan 0.000 0.475 15 G N 0.771 109.689 108.800 0.197 0.000 2.159 15 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.227 15 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.227 15 G C 0.387 175.342 174.900 0.092 0.000 0.986 15 G CA 0.178 45.431 45.100 0.256 0.000 0.651 15 G HN 0.161 nan 8.290 nan 0.000 0.523 16 V N 1.863 121.672 119.914 -0.176 0.000 2.572 16 V HA 0.432 4.550 4.120 -0.003 0.000 0.291 16 V C 1.712 177.841 176.094 0.059 0.000 1.039 16 V CA 0.917 62.957 62.300 -0.434 0.000 1.055 16 V CB 1.152 32.759 31.823 -0.360 0.000 0.969 16 V HN 0.642 nan 8.190 nan 0.000 0.482 17 I N 1.654 122.245 120.570 0.035 0.000 4.456 17 I HA 0.676 4.844 4.170 -0.003 0.000 0.329 17 I C 0.705 176.792 176.117 -0.049 0.000 1.313 17 I CA 0.211 61.636 61.300 0.208 0.000 1.205 17 I CB 0.898 39.062 38.000 0.274 0.000 1.179 17 I HN 0.617 nan 8.210 nan 0.000 0.419 18 G N 1.350 110.076 108.800 -0.123 0.000 2.692 18 G HA2 0.622 4.580 3.960 -0.003 0.000 0.291 18 G HA3 0.622 4.580 3.960 -0.003 0.000 0.291 18 G C -2.048 172.761 174.900 -0.150 0.000 1.423 18 G CA -0.647 44.346 45.100 -0.179 0.000 0.843 18 G HN 0.148 nan 8.290 nan 0.000 0.486 19 K N 0.601 120.907 120.400 -0.156 0.000 2.571 19 K HA 0.492 4.810 4.320 -0.003 0.000 0.252 19 K C -0.789 175.754 176.600 -0.095 0.000 0.956 19 K CA -0.375 55.851 56.287 -0.102 0.000 0.822 19 K CB 1.219 33.658 32.500 -0.102 0.000 1.286 19 K HN 0.395 nan 8.250 nan 0.000 0.439 20 D N 3.870 124.233 120.400 -0.062 0.000 2.686 20 D HA -0.203 4.435 4.640 -0.003 0.000 0.235 20 D C -0.661 175.595 176.300 -0.073 0.000 1.160 20 D CA 1.448 55.413 54.000 -0.059 0.000 0.645 20 D CB -0.843 39.923 40.800 -0.057 0.000 1.039 20 D HN 0.827 nan 8.370 nan 0.000 0.423 21 N N -1.779 116.877 118.700 -0.073 0.000 2.741 21 N HA -0.279 4.459 4.740 -0.003 0.000 0.250 21 N C 0.290 175.735 175.510 -0.107 0.000 1.115 21 N CA 1.884 54.887 53.050 -0.079 0.000 0.724 21 N CB -0.597 37.850 38.487 -0.065 0.000 1.090 21 N HN 0.759 nan 8.380 nan 0.000 0.558 22 R N -2.100 118.316 120.500 -0.140 0.000 2.870 22 R HA 0.748 5.086 4.340 -0.003 0.000 0.262 22 R C -1.115 175.015 176.300 -0.284 0.000 1.112 22 R CA -0.893 55.096 56.100 -0.185 0.000 0.976 22 R CB 0.233 30.433 30.300 -0.166 0.000 1.261 22 R HN -0.110 nan 8.270 nan 0.000 0.453 23 L N 1.864 122.842 121.223 -0.408 0.000 2.289 23 L HA 0.486 4.824 4.340 -0.003 0.000 0.285 23 L C -1.873 174.529 176.870 -0.780 0.000 1.049 23 L CA -1.903 52.462 54.840 -0.791 0.000 0.804 23 L CB 1.439 42.860 42.059 -1.064 0.000 1.195 23 L HN 0.683 nan 8.230 nan 0.000 0.428 24 P HA 0.058 nan 4.420 nan 0.000 0.246 24 P C -1.348 175.947 177.300 -0.009 0.000 1.686 24 P CA 0.073 62.988 63.100 -0.308 0.000 0.867 24 P CB -0.523 31.093 31.700 -0.141 0.000 1.733 25 W N -1.472 119.883 121.300 0.090 0.000 2.882 25 W HA 0.565 5.226 4.660 0.000 0.000 0.382 25 W C -2.666 173.960 176.519 0.178 0.000 1.143 25 W CA -1.351 56.098 57.345 0.174 0.000 1.155 25 W CB 0.154 29.737 29.460 0.206 0.000 1.466 25 W HN -0.137 nan 8.180 nan 0.000 0.570 26 Y N 2.065 122.585 120.300 0.368 0.000 2.307 26 Y HA 0.657 5.205 4.550 -0.003 0.000 0.323 26 Y C -1.798 174.200 175.900 0.163 0.000 1.100 26 Y CA -1.591 56.625 58.100 0.194 0.000 1.140 26 Y CB 1.062 39.556 38.460 0.056 0.000 1.159 26 Y HN 0.569 nan 8.280 nan 0.000 0.436 27 L N 9.632 130.686 121.223 -0.281 0.000 2.454 27 L HA 0.399 4.737 4.340 -0.003 0.000 0.258 27 L C -2.082 174.515 176.870 -0.456 0.000 1.025 27 L CA -1.736 52.907 54.840 -0.328 0.000 0.901 27 L CB 1.778 43.678 42.059 -0.265 0.000 1.210 27 L HN 0.428 nan 8.230 nan 0.000 0.457 28 P HA -0.249 nan 4.420 nan 0.000 0.216 28 P C 1.563 178.768 177.300 -0.158 0.000 1.154 28 P CA 1.587 64.466 63.100 -0.369 0.000 0.865 28 P CB 0.395 31.952 31.700 -0.239 0.000 0.789 29 A N -0.312 122.459 122.820 -0.083 0.000 1.933 29 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 29 A C 2.361 179.937 177.584 -0.012 0.000 1.175 29 A CA 1.546 53.604 52.037 0.036 0.000 0.628 29 A CB -1.097 18.002 19.000 0.166 0.000 0.814 29 A HN 0.097 nan 8.150 nan 0.000 0.444 30 E N 0.154 120.207 120.200 -0.246 0.000 2.107 30 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 30 E C 1.966 178.490 176.600 -0.127 0.000 0.982 30 E CA 0.787 56.907 56.400 -0.468 0.000 0.809 30 E CB -0.220 28.915 29.700 -0.942 0.000 0.756 30 E HN 0.671 nan 8.360 nan 0.000 0.459 31 L N 0.460 121.611 121.223 -0.120 0.000 2.141 31 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 31 L C 2.750 179.657 176.870 0.061 0.000 1.094 31 L CA 1.083 55.904 54.840 -0.033 0.000 0.763 31 L CB -0.343 41.662 42.059 -0.090 0.000 0.908 31 L HN 0.140 nan 8.230 nan 0.000 0.437 32 Q N -0.032 119.789 119.800 0.034 0.000 2.124 32 Q HA -0.275 4.063 4.340 -0.003 0.000 0.202 32 Q C 2.140 178.187 176.000 0.078 0.000 0.977 32 Q CA 2.006 57.846 55.803 0.061 0.000 0.850 32 Q CB -0.182 28.594 28.738 0.063 0.000 0.901 32 Q HN 0.595 nan 8.270 nan 0.000 0.429 33 H N -0.938 118.139 119.070 0.010 0.000 2.353 33 H HA -0.137 4.417 4.556 -0.004 0.000 0.300 33 H C 1.583 176.918 175.328 0.011 0.000 1.090 33 H CA 1.855 57.909 56.048 0.009 0.000 1.327 33 H CB -0.623 29.099 29.762 -0.066 0.000 1.383 33 H HN 0.383 nan 8.280 nan 0.000 0.508 34 F N 1.491 121.187 119.950 -0.422 0.000 2.102 34 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 34 F C 2.604 178.223 175.800 -0.303 0.000 1.105 34 F CA 2.133 59.882 58.000 -0.419 0.000 1.239 34 F CB -0.382 38.513 39.000 -0.174 0.000 0.991 34 F HN 0.199 nan 8.300 nan 0.000 0.474 35 K N 0.427 120.838 120.400 0.018 0.000 2.009 35 K HA -0.253 4.065 4.320 -0.003 0.000 0.210 35 K C 1.937 178.444 176.600 -0.155 0.000 1.049 35 K CA 2.249 58.514 56.287 -0.036 0.000 0.929 35 K CB -0.362 32.169 32.500 0.052 0.000 0.714 35 K HN 0.424 nan 8.250 nan 0.000 0.440 36 E N -0.382 119.742 120.200 -0.126 0.000 2.110 36 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 36 E C 1.957 178.462 176.600 -0.157 0.000 0.988 36 E CA 1.701 58.045 56.400 -0.093 0.000 0.804 36 E CB -0.050 29.641 29.700 -0.015 0.000 0.745 36 E HN 0.392 nan 8.360 nan 0.000 0.458 37 T N 0.314 114.669 114.554 -0.331 0.000 2.737 37 T HA -0.129 4.219 4.350 -0.003 0.000 0.265 37 T C 2.210 176.555 174.700 -0.592 0.000 1.038 37 T CA 1.801 63.653 62.100 -0.414 0.000 1.144 37 T CB -0.336 68.165 68.868 -0.611 0.000 0.866 37 T HN 0.385 nan 8.240 nan 0.000 0.434 38 T N -0.172 113.942 114.554 -0.733 0.000 3.081 38 T HA 0.231 4.579 4.350 -0.003 0.000 0.255 38 T C 0.763 175.365 174.700 -0.163 0.000 1.113 38 T CA -0.321 61.385 62.100 -0.656 0.000 1.082 38 T CB -0.540 67.839 68.868 -0.814 0.000 0.939 38 T HN 0.108 nan 8.240 nan 0.000 0.506 39 L N 2.803 123.945 121.223 -0.134 0.000 2.615 39 L HA 0.096 4.434 4.340 -0.003 0.000 0.284 39 L C 0.297 177.095 176.870 -0.119 0.000 1.237 39 L CA 1.053 55.849 54.840 -0.074 0.000 0.905 39 L CB -0.795 41.228 42.059 -0.060 0.000 1.149 39 L HN 0.540 nan 8.230 nan 0.000 0.499 40 N N 1.212 119.837 118.700 -0.125 0.000 2.741 40 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 40 N C -0.721 174.572 175.510 -0.362 0.000 1.115 40 N CA 0.897 53.818 53.050 -0.215 0.000 0.724 40 N CB -0.959 37.373 38.487 -0.259 0.000 1.090 40 N HN 0.659 nan 8.380 nan 0.000 0.558 41 H N -1.049 118.073 119.070 0.086 0.000 3.043 41 H HA 0.795 5.349 4.556 -0.004 0.000 0.302 41 H C -0.196 175.240 175.328 0.179 0.000 1.506 41 H CA -0.201 55.950 56.048 0.173 0.000 1.282 41 H CB 1.098 31.033 29.762 0.289 0.000 1.914 41 H HN 0.073 nan 8.280 nan 0.000 0.625 42 A N 1.122 124.189 122.820 0.412 0.000 2.312 42 A HA 0.655 4.973 4.320 -0.003 0.000 0.328 42 A C -0.163 177.537 177.584 0.192 0.000 1.158 42 A CA -0.590 51.605 52.037 0.264 0.000 0.821 42 A CB 0.206 19.421 19.000 0.357 0.000 1.170 42 A HN 0.558 nan 8.150 nan 0.000 0.490 43 I N -0.360 120.244 120.570 0.057 0.000 2.582 43 I HA 0.707 4.875 4.170 -0.003 0.000 0.292 43 I C -1.219 174.836 176.117 -0.104 0.000 1.066 43 I CA -0.823 60.499 61.300 0.037 0.000 1.053 43 I CB 1.937 39.994 38.000 0.095 0.000 1.241 43 I HN 0.584 nan 8.210 nan 0.000 0.421 44 L N 7.689 128.812 121.223 -0.166 0.000 2.319 44 L HA 0.687 5.025 4.340 -0.003 0.000 0.281 44 L C -0.577 176.175 176.870 -0.197 0.000 1.005 44 L CA -0.538 54.133 54.840 -0.281 0.000 0.828 44 L CB 1.440 43.197 42.059 -0.503 0.000 1.227 44 L HN 0.916 nan 8.230 nan 0.000 0.415 45 M N 3.751 123.261 119.600 -0.150 0.000 2.619 45 M HA 0.743 5.221 4.480 -0.003 0.000 0.297 45 M C -0.149 176.093 176.300 -0.097 0.000 1.229 45 M CA -0.575 54.657 55.300 -0.113 0.000 0.860 45 M CB 1.773 34.355 32.600 -0.029 0.000 1.741 45 M HN 0.494 nan 8.290 nan 0.000 0.462 46 G N 1.104 109.850 108.800 -0.091 0.000 2.569 46 G HA2 0.187 4.144 3.960 -0.003 0.000 0.249 46 G HA3 0.187 4.144 3.960 -0.003 0.000 0.249 46 G C 0.455 175.351 174.900 -0.007 0.000 1.216 46 G CA -0.542 44.526 45.100 -0.054 0.000 0.845 46 G HN 0.911 nan 8.290 nan 0.000 0.568 47 R N 0.771 121.271 120.500 0.001 0.000 2.105 47 R HA -0.112 4.226 4.340 -0.003 0.000 0.239 47 R C 2.425 178.778 176.300 0.088 0.000 1.135 47 R CA 1.540 57.674 56.100 0.057 0.000 0.967 47 R CB -0.714 29.599 30.300 0.022 0.000 0.861 47 R HN 0.392 nan 8.270 nan 0.000 0.442 48 V N 0.388 120.320 119.914 0.030 0.000 2.295 48 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 48 V C 2.344 178.441 176.094 0.005 0.000 1.049 48 V CA 2.342 64.648 62.300 0.010 0.000 1.024 48 V CB -0.747 31.067 31.823 -0.014 0.000 0.648 48 V HN 0.385 nan 8.190 nan 0.000 0.447 49 T N -0.023 114.534 114.554 0.005 0.000 2.788 49 T HA -0.174 4.173 4.350 -0.003 0.000 0.268 49 T C 1.668 176.393 174.700 0.042 0.000 1.044 49 T CA 1.786 63.882 62.100 -0.006 0.000 1.139 49 T CB -0.374 68.477 68.868 -0.029 0.000 0.867 49 T HN 0.432 nan 8.240 nan 0.000 0.454 50 F N 2.618 122.529 119.950 -0.064 0.000 2.102 50 F HA -0.119 4.405 4.527 -0.005 0.000 0.298 50 F C 1.863 177.635 175.800 -0.048 0.000 1.105 50 F CA 1.317 59.286 58.000 -0.051 0.000 1.239 50 F CB -0.510 38.464 39.000 -0.043 0.000 0.991 50 F HN 0.055 nan 8.300 nan 0.000 0.474 51 D N -0.045 120.298 120.400 -0.095 0.000 2.144 51 D HA -0.093 4.545 4.640 -0.003 0.000 0.199 51 D C 2.506 178.698 176.300 -0.180 0.000 0.984 51 D CA 1.364 55.248 54.000 -0.193 0.000 0.834 51 D CB -1.066 39.694 40.800 -0.067 0.000 0.955 51 D HN 0.442 nan 8.370 nan 0.000 0.465 52 G N 1.332 110.061 108.800 -0.118 0.000 2.450 52 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 52 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 52 G C 1.362 176.178 174.900 -0.140 0.000 1.130 52 G CA 0.929 45.960 45.100 -0.114 0.000 0.760 52 G HN 0.400 nan 8.290 nan 0.000 0.557 53 M N -0.543 118.958 119.600 -0.165 0.000 2.626 53 M HA 0.513 4.991 4.480 -0.003 0.000 0.262 53 M C 1.168 177.339 176.300 -0.216 0.000 1.256 53 M CA 0.321 55.522 55.300 -0.165 0.000 0.981 53 M CB 0.074 32.597 32.600 -0.127 0.000 1.492 53 M HN 0.217 nan 8.290 nan 0.000 0.474 54 G N 2.192 110.847 108.800 -0.241 0.000 2.225 54 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.267 54 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.267 54 G C 0.329 175.013 174.900 -0.361 0.000 1.024 54 G CA 0.391 45.345 45.100 -0.244 0.000 0.784 54 G HN 0.766 nan 8.290 nan 0.000 0.507 55 R N -1.944 118.148 120.500 -0.680 0.000 3.627 55 R HA -0.186 4.151 4.340 -0.003 0.000 0.281 55 R C 0.835 176.808 176.300 -0.544 0.000 1.140 55 R CA 1.325 56.703 56.100 -1.204 0.000 0.761 55 R CB -1.039 28.812 30.300 -0.749 0.000 1.181 55 R HN 0.669 nan 8.270 nan 0.000 0.472 56 R N 0.987 121.306 120.500 -0.302 0.000 2.389 56 R HA 0.232 4.570 4.340 -0.003 0.000 0.295 56 R C 0.402 176.762 176.300 0.100 0.000 1.075 56 R CA -0.184 55.878 56.100 -0.063 0.000 1.005 56 R CB 0.510 30.780 30.300 -0.049 0.000 0.987 56 R HN 0.116 nan 8.270 nan 0.000 0.452 57 L N 5.889 127.187 121.223 0.126 0.000 2.261 57 L HA 0.292 4.630 4.340 -0.003 0.000 0.289 57 L C 0.095 177.032 176.870 0.111 0.000 1.059 57 L CA -0.511 54.428 54.840 0.165 0.000 0.816 57 L CB 0.635 42.777 42.059 0.137 0.000 1.191 57 L HN 0.420 nan 8.230 nan 0.000 0.431 58 L N 6.279 127.576 121.223 0.124 0.000 2.477 58 L HA 0.184 4.522 4.340 -0.003 0.000 0.272 58 L C -1.646 175.273 176.870 0.081 0.000 1.157 58 L CA -1.648 53.255 54.840 0.106 0.000 0.889 58 L CB 0.082 42.229 42.059 0.146 0.000 1.158 58 L HN 0.370 nan 8.230 nan 0.000 0.473 59 P HA -0.030 nan 4.420 nan 0.000 0.268 59 P C -0.093 177.230 177.300 0.038 0.000 1.205 59 P CA -0.237 62.891 63.100 0.047 0.000 0.771 59 P CB 0.908 32.631 31.700 0.038 0.000 0.858 60 K N -0.028 120.391 120.400 0.031 0.000 3.281 60 K HA -0.179 4.139 4.320 -0.003 0.000 0.295 60 K C -0.318 176.295 176.600 0.021 0.000 1.233 60 K CA 1.008 57.306 56.287 0.018 0.000 0.866 60 K CB -1.416 31.085 32.500 0.002 0.000 1.265 60 K HN 0.483 nan 8.250 nan 0.000 0.482 61 R N 0.653 121.178 120.500 0.043 0.000 2.534 61 R HA 0.341 4.679 4.340 -0.003 0.000 0.301 61 R C -0.923 175.418 176.300 0.067 0.000 0.961 61 R CA -0.586 55.548 56.100 0.057 0.000 0.871 61 R CB 1.388 31.729 30.300 0.069 0.000 1.170 61 R HN 0.194 nan 8.270 nan 0.000 0.446 62 E N 1.804 122.056 120.200 0.087 0.000 1.996 62 E HA 0.136 4.484 4.350 -0.003 0.000 0.280 62 E C -0.704 175.910 176.600 0.023 0.000 1.092 62 E CA -0.058 56.393 56.400 0.084 0.000 0.862 62 E CB 0.557 30.356 29.700 0.166 0.000 1.066 62 E HN 0.473 nan 8.360 nan 0.000 0.396 63 T N 4.717 119.266 114.554 -0.008 0.000 2.761 63 T HA 0.258 4.606 4.350 -0.003 0.000 0.296 63 T C -0.405 174.208 174.700 -0.145 0.000 0.934 63 T CA -0.457 61.601 62.100 -0.070 0.000 1.091 63 T CB 0.271 69.100 68.868 -0.065 0.000 0.896 63 T HN 0.197 nan 8.240 nan 0.000 0.515 64 L N 5.040 126.146 121.223 -0.196 0.000 2.333 64 L HA 0.522 4.860 4.340 -0.003 0.000 0.280 64 L C -0.305 176.450 176.870 -0.193 0.000 1.004 64 L CA -0.605 54.120 54.840 -0.192 0.000 0.820 64 L CB 1.376 43.163 42.059 -0.453 0.000 1.247 64 L HN 0.506 nan 8.230 nan 0.000 0.416 65 I N 4.101 124.592 120.570 -0.132 0.000 2.377 65 I HA 0.353 4.521 4.170 -0.003 0.000 0.293 65 I C -0.401 175.674 176.117 -0.071 0.000 0.987 65 I CA -0.752 60.437 61.300 -0.185 0.000 1.185 65 I CB 1.784 39.582 38.000 -0.336 0.000 1.341 65 I HN 0.361 nan 8.210 nan 0.000 0.455 66 L N 6.264 127.443 121.223 -0.073 0.000 2.272 66 L HA 0.646 4.984 4.340 -0.003 0.000 0.289 66 L C -0.071 176.754 176.870 -0.076 0.000 1.032 66 L CA 0.545 55.366 54.840 -0.031 0.000 0.810 66 L CB 1.315 43.393 42.059 0.032 0.000 1.205 66 L HN 0.788 nan 8.230 nan 0.000 0.422 67 T N 3.534 117.995 114.554 -0.154 0.000 2.821 67 T HA 0.470 4.818 4.350 -0.003 0.000 0.306 67 T C 0.474 175.105 174.700 -0.114 0.000 1.313 67 T CA -0.516 61.504 62.100 -0.134 0.000 1.012 67 T CB 1.314 70.090 68.868 -0.153 0.000 1.298 67 T HN 0.703 nan 8.240 nan 0.000 0.502 68 R N 0.834 121.342 120.500 0.014 0.000 2.397 68 R HA 0.251 4.589 4.340 -0.003 0.000 0.241 68 R C 0.278 176.693 176.300 0.192 0.000 0.914 68 R CA -0.327 55.847 56.100 0.124 0.000 1.071 68 R CB 0.220 30.562 30.300 0.069 0.000 1.116 68 R HN 0.397 nan 8.270 nan 0.000 0.524 69 N N 2.476 121.260 118.700 0.141 0.000 2.405 69 N HA 0.024 4.761 4.740 -0.003 0.000 0.260 69 N C -1.694 173.979 175.510 0.271 0.000 1.152 69 N CA -1.757 51.377 53.050 0.140 0.000 0.948 69 N CB 1.348 39.880 38.487 0.076 0.000 1.111 69 N HN -0.019 nan 8.380 nan 0.000 0.485 70 P HA -0.096 nan 4.420 nan 0.000 0.226 70 P C 0.390 177.719 177.300 0.048 0.000 1.153 70 P CA 1.082 64.191 63.100 0.014 0.000 0.777 70 P CB 0.315 31.968 31.700 -0.078 0.000 0.794 71 E N -0.106 120.133 120.200 0.066 0.000 2.481 71 E HA 0.040 4.388 4.350 -0.003 0.000 0.198 71 E C 0.141 176.775 176.600 0.057 0.000 1.027 71 E CA -0.232 56.194 56.400 0.043 0.000 0.900 71 E CB -0.150 29.565 29.700 0.025 0.000 0.993 71 E HN 0.057 nan 8.360 nan 0.000 0.482 72 E N 2.132 122.387 120.200 0.090 0.000 2.351 72 E HA 0.107 4.455 4.350 -0.003 0.000 0.266 72 E C -1.067 175.560 176.600 0.046 0.000 1.031 72 E CA 0.137 56.574 56.400 0.062 0.000 0.911 72 E CB 0.613 30.340 29.700 0.045 0.000 0.986 72 E HN -0.080 nan 8.360 nan 0.000 0.446 73 K N 4.416 124.835 120.400 0.033 0.000 2.716 73 K HA 0.344 4.662 4.320 -0.003 0.000 0.249 73 K C -1.818 174.798 176.600 0.026 0.000 1.004 73 K CA -0.350 55.948 56.287 0.018 0.000 0.968 73 K CB 0.373 32.883 32.500 0.016 0.000 1.214 73 K HN 0.431 nan 8.250 nan 0.000 0.476 74 I N 1.792 122.374 120.570 0.019 0.000 2.359 74 I HA 0.299 4.467 4.170 -0.003 0.000 0.294 74 I C 0.410 176.544 176.117 0.028 0.000 0.987 74 I CA -0.526 60.808 61.300 0.056 0.000 1.225 74 I CB 1.348 39.419 38.000 0.118 0.000 1.366 74 I HN 0.466 nan 8.210 nan 0.000 0.466 75 D N 4.365 124.792 120.400 0.045 0.000 2.345 75 D HA 0.311 4.949 4.640 -0.003 0.000 0.247 75 D C 1.008 177.333 176.300 0.040 0.000 1.108 75 D CA 1.051 55.070 54.000 0.031 0.000 0.894 75 D CB 1.279 42.098 40.800 0.032 0.000 1.203 75 D HN 0.848 nan 8.370 nan 0.000 0.430 76 G N 1.568 110.382 108.800 0.024 0.000 2.194 76 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.236 76 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.236 76 G C 0.236 175.137 174.900 0.002 0.000 0.987 76 G CA 0.415 45.532 45.100 0.030 0.000 0.635 76 G HN 0.919 nan 8.290 nan 0.000 0.520 77 V N -2.485 117.406 119.914 -0.039 0.000 3.078 77 V HA 0.984 5.102 4.120 -0.003 0.000 0.311 77 V C -0.059 175.973 176.094 -0.104 0.000 1.138 77 V CA -0.366 61.872 62.300 -0.103 0.000 1.007 77 V CB 1.900 33.570 31.823 -0.255 0.000 1.045 77 V HN 1.872 nan 8.190 nan 0.000 0.432 78 A N 1.879 124.635 122.820 -0.107 0.000 2.292 78 A HA 0.806 5.124 4.320 -0.003 0.000 0.319 78 A C 0.211 177.686 177.584 -0.181 0.000 1.206 78 A CA -0.419 51.532 52.037 -0.143 0.000 0.835 78 A CB 0.759 19.696 19.000 -0.104 0.000 1.164 78 A HN 1.061 nan 8.150 nan 0.000 0.505 79 T N 2.161 116.547 114.554 -0.280 0.000 2.867 79 T HA 0.632 4.980 4.350 -0.003 0.000 0.282 79 T C -0.890 173.531 174.700 -0.465 0.000 1.000 79 T CA 0.330 62.278 62.100 -0.254 0.000 1.042 79 T CB 0.224 68.988 68.868 -0.173 0.000 0.973 79 T HN 0.365 nan 8.240 nan 0.000 0.465 80 F N 0.548 120.356 119.950 -0.237 0.000 2.565 80 F HA 0.400 4.924 4.527 -0.005 0.000 0.313 80 F C 0.666 176.299 175.800 -0.277 0.000 1.091 80 F CA -0.816 57.111 58.000 -0.122 0.000 0.915 80 F CB 1.858 40.803 39.000 -0.092 0.000 1.208 80 F HN 0.676 nan 8.300 nan 0.000 0.453 81 H N -0.934 118.218 119.070 0.136 0.000 2.755 81 H HA 0.221 4.774 4.556 -0.005 0.000 0.273 81 H C -0.883 174.492 175.328 0.078 0.000 1.055 81 H CA -0.143 55.952 56.048 0.078 0.000 1.191 81 H CB 0.324 30.104 29.762 0.029 0.000 1.536 81 H HN 0.563 nan 8.280 nan 0.000 0.529 82 D N -2.212 118.304 120.400 0.194 0.000 2.639 82 D HA 0.033 4.671 4.640 -0.003 0.000 0.271 82 D C 0.569 176.920 176.300 0.085 0.000 1.254 82 D CA -0.739 53.324 54.000 0.105 0.000 0.810 82 D CB 0.782 41.631 40.800 0.080 0.000 1.351 82 D HN -0.163 nan 8.370 nan 0.000 0.427 83 V N 0.069 119.962 119.914 -0.036 0.000 2.358 83 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 83 V C 2.447 178.501 176.094 -0.067 0.000 1.047 83 V CA 2.344 64.550 62.300 -0.157 0.000 1.035 83 V CB -0.775 30.803 31.823 -0.407 0.000 0.658 83 V HN 0.681 nan 8.190 nan 0.000 0.452 84 Q N 0.366 120.141 119.800 -0.041 0.000 2.112 84 Q HA -0.220 4.118 4.340 -0.003 0.000 0.206 84 Q C 2.429 178.485 176.000 0.093 0.000 0.987 84 Q CA 2.391 58.191 55.803 -0.005 0.000 0.858 84 Q CB -0.793 27.956 28.738 0.017 0.000 0.905 84 Q HN 0.555 nan 8.270 nan 0.000 0.420 85 S N -1.530 114.269 115.700 0.164 0.000 2.383 85 S HA -0.115 4.353 4.470 -0.003 0.000 0.229 85 S C 1.768 176.615 174.600 0.412 0.000 1.030 85 S CA 1.337 59.717 58.200 0.301 0.000 1.002 85 S CB -0.285 63.142 63.200 0.378 0.000 0.829 85 S HN 0.316 nan 8.310 nan 0.000 0.467 86 V N 1.915 121.974 119.914 0.242 0.000 2.453 86 V HA -0.060 4.058 4.120 -0.003 0.000 0.247 86 V C 2.277 178.494 176.094 0.205 0.000 1.048 86 V CA 1.441 63.730 62.300 -0.018 0.000 1.049 86 V CB -0.627 31.120 31.823 -0.127 0.000 0.672 86 V HN 0.469 nan 8.190 nan 0.000 0.457 87 L N -0.301 121.020 121.223 0.164 0.000 2.141 87 L HA -0.139 4.198 4.340 -0.003 0.000 0.209 87 L C 2.271 179.277 176.870 0.227 0.000 1.094 87 L CA 1.283 56.216 54.840 0.154 0.000 0.763 87 L CB -0.667 41.364 42.059 -0.045 0.000 0.908 87 L HN 0.322 nan 8.230 nan 0.000 0.437 88 D N -0.722 119.807 120.400 0.214 0.000 2.123 88 D HA -0.206 4.432 4.640 -0.003 0.000 0.200 88 D C 1.694 178.126 176.300 0.219 0.000 0.976 88 D CA 0.932 55.042 54.000 0.184 0.000 0.831 88 D CB -0.215 40.690 40.800 0.175 0.000 0.974 88 D HN 0.366 nan 8.370 nan 0.000 0.469 89 W N 0.820 122.225 121.300 0.175 0.000 2.333 89 W HA -0.322 4.337 4.660 -0.001 0.000 0.316 89 W C 2.289 178.892 176.519 0.140 0.000 1.215 89 W CA 1.596 59.059 57.345 0.196 0.000 1.278 89 W CB -0.763 28.888 29.460 0.318 0.000 1.154 89 W HN 0.029 nan 8.180 nan 0.000 0.486 90 Y N 2.040 122.467 120.300 0.212 0.000 2.165 90 Y HA -0.313 4.235 4.550 -0.003 0.000 0.286 90 Y C 2.796 178.594 175.900 -0.171 0.000 1.155 90 Y CA 2.958 61.046 58.100 -0.020 0.000 1.164 90 Y CB -1.045 37.506 38.460 0.152 0.000 0.978 90 Y HN 0.064 nan 8.280 nan 0.000 0.513 91 S N -0.185 115.433 115.700 -0.137 0.000 2.447 91 S HA -0.016 4.452 4.470 -0.003 0.000 0.233 91 S C 1.893 176.332 174.600 -0.269 0.000 1.006 91 S CA 0.567 58.622 58.200 -0.241 0.000 0.957 91 S CB -0.748 62.426 63.200 -0.042 0.000 0.773 91 S HN 0.484 nan 8.310 nan 0.000 0.507 92 A N 0.534 123.191 122.820 -0.272 0.000 2.278 92 A HA 0.402 4.720 4.320 -0.003 0.000 0.212 92 A C 0.746 178.115 177.584 -0.358 0.000 1.213 92 A CA 0.022 51.905 52.037 -0.257 0.000 0.840 92 A CB -0.262 18.625 19.000 -0.188 0.000 0.866 92 A HN 0.756 nan 8.150 nan 0.000 0.489 93 Q N -2.535 116.975 119.800 -0.484 0.000 2.857 93 Q HA 0.603 4.941 4.340 -0.003 0.000 0.319 93 Q C -0.382 175.387 176.000 -0.384 0.000 0.963 93 Q CA -0.597 54.932 55.803 -0.456 0.000 0.770 93 Q CB 0.643 28.970 28.738 -0.686 0.000 1.492 93 Q HN -0.050 nan 8.270 nan 0.000 0.493 94 E N -0.035 120.012 120.200 -0.255 0.000 2.399 94 E HA 0.221 4.569 4.350 -0.003 0.000 0.205 94 E C -0.419 176.135 176.600 -0.077 0.000 0.906 94 E CA 0.057 56.354 56.400 -0.171 0.000 0.998 94 E CB 0.306 29.949 29.700 -0.095 0.000 1.002 94 E HN 0.502 nan 8.360 nan 0.000 0.501 95 K N 1.961 122.359 120.400 -0.003 0.000 2.494 95 K HA 0.033 4.351 4.320 -0.003 0.000 0.273 95 K C 0.261 176.983 176.600 0.203 0.000 0.970 95 K CA 0.060 56.457 56.287 0.182 0.000 0.963 95 K CB 0.223 32.887 32.500 0.274 0.000 0.913 95 K HN -0.089 nan 8.250 nan 0.000 0.502 96 N N 0.967 119.796 118.700 0.215 0.000 2.503 96 N HA 0.171 4.909 4.740 -0.003 0.000 0.267 96 N C -1.017 174.517 175.510 0.041 0.000 1.214 96 N CA -0.343 52.715 53.050 0.013 0.000 0.959 96 N CB 0.431 38.714 38.487 -0.341 0.000 1.142 96 N HN 0.254 nan 8.380 nan 0.000 0.455 97 L N 2.634 123.815 121.223 -0.071 0.000 2.325 97 L HA 0.435 4.773 4.340 -0.003 0.000 0.281 97 L C -1.692 174.953 176.870 -0.376 0.000 1.004 97 L CA -0.600 54.202 54.840 -0.064 0.000 0.823 97 L CB 0.449 42.512 42.059 0.006 0.000 1.236 97 L HN 0.441 nan 8.230 nan 0.000 0.415 98 Y N 5.738 126.002 120.300 -0.060 0.000 2.335 98 Y HA 0.471 5.018 4.550 -0.004 0.000 0.339 98 Y C 0.103 175.955 175.900 -0.082 0.000 0.987 98 Y CA -0.853 57.208 58.100 -0.066 0.000 1.140 98 Y CB 1.182 39.587 38.460 -0.091 0.000 1.173 98 Y HN 0.322 nan 8.280 nan 0.000 0.486 99 I N 5.003 125.603 120.570 0.050 0.000 2.363 99 I HA 0.032 4.200 4.170 -0.003 0.000 0.292 99 I C 0.640 176.899 176.117 0.237 0.000 1.075 99 I CA -0.005 61.292 61.300 -0.004 0.000 1.333 99 I CB 0.751 38.781 38.000 0.049 0.000 1.415 99 I HN 0.558 nan 8.210 nan 0.000 0.502 100 V N 5.446 125.433 119.914 0.123 0.000 3.644 100 V HA 0.434 4.552 4.120 -0.003 0.000 0.267 100 V C 0.909 177.058 176.094 0.092 0.000 1.277 100 V CA 0.733 63.201 62.300 0.280 0.000 1.096 100 V CB 0.220 32.238 31.823 0.324 0.000 0.828 100 V HN 1.020 nan 8.190 nan 0.000 0.446 101 G N -1.495 107.028 108.800 -0.461 0.000 2.350 101 G HA2 0.538 4.496 3.960 -0.003 0.000 0.304 101 G HA3 0.538 4.496 3.960 -0.003 0.000 0.304 101 G C -0.324 174.194 174.900 -0.637 0.000 1.421 101 G CA 0.169 44.836 45.100 -0.722 0.000 0.934 101 G HN 1.127 nan 8.290 nan 0.000 0.632 102 G N -0.434 108.093 108.800 -0.456 0.000 3.209 102 G HA2 0.239 4.197 3.960 -0.003 0.000 0.686 102 G HA3 0.239 4.197 3.960 -0.003 0.000 0.686 102 G C 0.642 175.365 174.900 -0.295 0.000 1.065 102 G CA 0.565 45.517 45.100 -0.247 0.000 0.812 102 G HN 1.393 nan 8.290 nan 0.000 0.573 103 K N 0.911 121.269 120.400 -0.070 0.000 2.074 103 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 103 K C 2.366 178.925 176.600 -0.067 0.000 1.048 103 K CA 2.323 58.600 56.287 -0.016 0.000 0.926 103 K CB -0.126 32.363 32.500 -0.018 0.000 0.713 103 K HN 0.702 nan 8.250 nan 0.000 0.444 104 Q N -0.009 119.747 119.800 -0.073 0.000 2.124 104 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 104 Q C 2.100 178.079 176.000 -0.035 0.000 0.977 104 Q CA 1.352 57.126 55.803 -0.048 0.000 0.850 104 Q CB -0.059 28.656 28.738 -0.039 0.000 0.901 104 Q HN 0.268 nan 8.270 nan 0.000 0.429 105 I N -0.372 120.145 120.570 -0.087 0.000 2.202 105 I HA -0.217 3.951 4.170 -0.003 0.000 0.242 105 I C 1.653 177.820 176.117 0.085 0.000 1.091 105 I CA 1.236 62.530 61.300 -0.010 0.000 1.368 105 I CB -0.319 37.591 38.000 -0.149 0.000 1.058 105 I HN 0.096 nan 8.210 nan 0.000 0.410 106 F N 0.739 120.708 119.950 0.032 0.000 2.126 106 F HA -0.256 4.269 4.527 -0.002 0.000 0.299 106 F C 2.619 178.435 175.800 0.025 0.000 1.096 106 F CA 1.430 59.411 58.000 -0.032 0.000 1.255 106 F CB -1.247 37.519 39.000 -0.390 0.000 0.997 106 F HN 0.190 nan 8.300 nan 0.000 0.479 107 Q N -0.425 119.449 119.800 0.124 0.000 2.084 107 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 107 Q C 2.498 178.540 176.000 0.070 0.000 0.978 107 Q CA 1.470 57.321 55.803 0.080 0.000 0.844 107 Q CB -0.498 28.241 28.738 0.001 0.000 0.898 107 Q HN 0.410 nan 8.270 nan 0.000 0.426 108 A N -0.080 122.760 122.820 0.034 0.000 1.969 108 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 108 A C 1.389 178.874 177.584 -0.165 0.000 1.169 108 A CA 1.064 53.039 52.037 -0.104 0.000 0.635 108 A CB -0.338 18.537 19.000 -0.208 0.000 0.810 108 A HN 0.328 nan 8.150 nan 0.000 0.445 109 F N -0.561 119.503 119.950 0.191 0.000 2.695 109 F HA 0.162 4.686 4.527 -0.005 0.000 0.303 109 F C 1.850 177.786 175.800 0.227 0.000 1.091 109 F CA 0.343 58.522 58.000 0.297 0.000 1.300 109 F CB 0.069 39.206 39.000 0.228 0.000 1.071 109 F HN 0.397 nan 8.300 nan 0.000 0.578 110 E N 1.740 122.107 120.200 0.278 0.000 2.114 110 E HA -0.235 4.113 4.350 -0.003 0.000 0.199 110 E C -0.768 175.797 176.600 -0.059 0.000 1.008 110 E CA 1.742 58.256 56.400 0.189 0.000 0.810 110 E CB -0.845 28.864 29.700 0.016 0.000 0.739 110 E HN 0.210 nan 8.360 nan 0.000 0.456 111 P HA -0.114 nan 4.420 nan 0.000 0.222 111 P C -0.041 176.897 177.300 -0.603 0.000 1.147 111 P CA 1.126 63.870 63.100 -0.594 0.000 0.790 111 P CB -0.063 31.091 31.700 -0.910 0.000 0.780 112 Y N -1.645 118.734 120.300 0.132 0.000 2.555 112 Y HA 0.265 4.812 4.550 -0.004 0.000 0.259 112 Y C 0.827 176.816 175.900 0.149 0.000 1.179 112 Y CA -0.683 57.496 58.100 0.131 0.000 1.230 112 Y CB -0.729 37.817 38.460 0.144 0.000 1.146 112 Y HN -0.181 nan 8.280 nan 0.000 0.526 113 L N 1.543 122.934 121.223 0.279 0.000 2.360 113 L HA 0.130 4.468 4.340 -0.003 0.000 0.276 113 L C 0.548 177.621 176.870 0.338 0.000 1.121 113 L CA -0.008 55.032 54.840 0.334 0.000 0.845 113 L CB 0.859 43.202 42.059 0.474 0.000 1.143 113 L HN 0.223 nan 8.230 nan 0.000 0.452 114 D N 1.690 122.244 120.400 0.256 0.000 2.271 114 D HA 0.011 4.649 4.640 -0.003 0.000 0.206 114 D C 0.573 177.077 176.300 0.339 0.000 0.967 114 D CA 0.856 54.993 54.000 0.229 0.000 0.867 114 D CB 0.909 41.795 40.800 0.143 0.000 0.960 114 D HN 0.662 nan 8.370 nan 0.000 0.509 115 E N -0.100 120.318 120.200 0.364 0.000 2.416 115 E HA 0.335 4.683 4.350 -0.003 0.000 0.280 115 E C -1.759 174.927 176.600 0.143 0.000 1.055 115 E CA -0.738 55.864 56.400 0.336 0.000 0.825 115 E CB 2.229 32.060 29.700 0.219 0.000 1.312 115 E HN -0.163 nan 8.360 nan 0.000 0.452 116 V N -0.066 119.840 119.914 -0.013 0.000 2.841 116 V HA 0.702 4.820 4.120 -0.003 0.000 0.310 116 V C -0.822 175.116 176.094 -0.260 0.000 1.090 116 V CA -0.708 61.502 62.300 -0.150 0.000 0.930 116 V CB 1.544 33.186 31.823 -0.302 0.000 1.014 116 V HN 0.682 nan 8.190 nan 0.000 0.425 117 I N 4.669 125.010 120.570 -0.382 0.000 2.437 117 I HA 0.526 4.694 4.170 -0.003 0.000 0.279 117 I C -0.580 175.068 176.117 -0.783 0.000 1.028 117 I CA -0.780 60.177 61.300 -0.572 0.000 1.142 117 I CB 1.780 39.473 38.000 -0.512 0.000 1.266 117 I HN 0.620 nan 8.210 nan 0.000 0.461 118 V N 5.854 125.199 119.914 -0.949 0.000 2.459 118 V HA 0.522 4.640 4.120 -0.003 0.000 0.295 118 V C -0.053 175.471 176.094 -0.951 0.000 1.029 118 V CA 0.113 61.593 62.300 -1.367 0.000 0.874 118 V CB 2.115 32.892 31.823 -1.743 0.000 0.985 118 V HN 0.696 nan 8.190 nan 0.000 0.438 119 T N 6.724 120.742 114.554 -0.894 0.000 2.749 119 T HA 0.487 4.835 4.350 -0.003 0.000 0.287 119 T C -0.523 173.805 174.700 -0.621 0.000 0.970 119 T CA -0.145 61.598 62.100 -0.595 0.000 0.980 119 T CB -0.017 68.529 68.868 -0.535 0.000 0.924 119 T HN 0.735 nan 8.240 nan 0.000 0.456 120 H N 3.854 122.801 119.070 -0.204 0.000 2.690 120 H HA 0.322 4.876 4.556 -0.003 0.000 0.289 120 H C 0.130 175.456 175.328 -0.003 0.000 1.089 120 H CA -0.345 55.643 56.048 -0.101 0.000 1.299 120 H CB 0.626 30.388 29.762 0.000 0.000 1.405 120 H HN 0.492 nan 8.280 nan 0.000 0.463 121 I N 3.686 124.198 120.570 -0.098 0.000 2.396 121 I HA 0.013 4.181 4.170 -0.003 0.000 0.289 121 I C 0.835 176.975 176.117 0.038 0.000 1.056 121 I CA -0.205 61.005 61.300 -0.150 0.000 1.365 121 I CB 0.592 38.232 38.000 -0.600 0.000 1.407 121 I HN 0.508 nan 8.210 nan 0.000 0.509 122 H N 6.519 125.548 119.070 -0.069 0.000 2.970 122 H HA 0.504 5.057 4.556 -0.004 0.000 0.226 122 H C 0.065 175.331 175.328 -0.104 0.000 1.909 122 H CA -0.578 55.452 56.048 -0.030 0.000 1.388 122 H CB 0.119 29.924 29.762 0.072 0.000 1.773 122 H HN 0.755 nan 8.280 nan 0.000 0.559 123 A N 1.999 124.739 122.820 -0.134 0.000 2.586 123 A HA 0.596 4.914 4.320 -0.003 0.000 0.290 123 A C -0.942 176.512 177.584 -0.216 0.000 1.086 123 A CA -0.970 50.895 52.037 -0.286 0.000 0.665 123 A CB 1.642 20.085 19.000 -0.929 0.000 1.279 123 A HN 0.513 nan 8.150 nan 0.000 0.423 124 R N 0.209 120.616 120.500 -0.155 0.000 2.451 124 R HA 0.569 4.907 4.340 -0.003 0.000 0.307 124 R C -0.637 175.639 176.300 -0.039 0.000 0.965 124 R CA -0.482 55.578 56.100 -0.066 0.000 0.865 124 R CB 1.834 32.130 30.300 -0.007 0.000 1.174 124 R HN 0.914 nan 8.270 nan 0.000 0.455 125 V N -1.436 118.471 119.914 -0.012 0.000 3.166 125 V HA 0.544 4.662 4.120 -0.003 0.000 0.317 125 V C -0.244 175.878 176.094 0.048 0.000 1.136 125 V CA -0.972 61.355 62.300 0.045 0.000 1.035 125 V CB 2.153 34.044 31.823 0.113 0.000 1.110 125 V HN 0.571 nan 8.190 nan 0.000 0.450 126 E N 0.616 120.848 120.200 0.053 0.000 2.174 126 E HA 0.659 5.007 4.350 -0.003 0.000 0.282 126 E C -0.273 176.335 176.600 0.012 0.000 0.992 126 E CA 0.157 56.585 56.400 0.047 0.000 0.803 126 E CB 1.271 31.002 29.700 0.051 0.000 1.090 126 E HN 1.189 nan 8.360 nan 0.000 0.396 127 G N 2.412 111.209 108.800 -0.004 0.000 2.660 127 G HA2 0.302 4.260 3.960 -0.003 0.000 0.294 127 G HA3 0.302 4.260 3.960 -0.003 0.000 0.294 127 G C -0.331 174.598 174.900 0.047 0.000 1.369 127 G CA -0.610 44.455 45.100 -0.057 0.000 0.912 127 G HN 0.527 nan 8.290 nan 0.000 0.479 128 D N -1.628 118.798 120.400 0.044 0.000 2.398 128 D HA 0.192 4.830 4.640 -0.003 0.000 0.210 128 D C 0.534 176.930 176.300 0.161 0.000 1.094 128 D CA 0.082 54.152 54.000 0.117 0.000 0.839 128 D CB 0.811 41.645 40.800 0.056 0.000 0.963 128 D HN 0.250 nan 8.370 nan 0.000 0.506 129 T N -0.056 114.563 114.554 0.109 0.000 2.879 129 T HA 0.405 4.753 4.350 -0.003 0.000 0.290 129 T C -1.284 173.489 174.700 0.121 0.000 0.993 129 T CA -0.524 61.662 62.100 0.144 0.000 0.975 129 T CB 1.293 70.190 68.868 0.048 0.000 0.981 129 T HN -0.024 nan 8.240 nan 0.000 0.439 130 Y N 0.698 121.025 120.300 0.044 0.000 2.549 130 Y HA 0.611 5.158 4.550 -0.005 0.000 0.339 130 Y C 0.204 176.128 175.900 0.040 0.000 1.053 130 Y CA -1.560 56.587 58.100 0.077 0.000 1.105 130 Y CB 1.206 39.709 38.460 0.071 0.000 1.258 130 Y HN 0.630 nan 8.280 nan 0.000 0.478 131 F N 3.900 123.890 119.950 0.066 0.000 2.563 131 F HA 0.197 4.723 4.527 -0.003 0.000 0.363 131 F C -2.109 173.650 175.800 -0.069 0.000 1.123 131 F CA -2.248 55.648 58.000 -0.173 0.000 1.307 131 F CB 0.422 39.186 39.000 -0.393 0.000 1.115 131 F HN 0.217 nan 8.300 nan 0.000 0.592 132 P HA 0.006 nan 4.420 nan 0.000 0.257 132 P C -0.243 177.033 177.300 -0.041 0.000 1.189 132 P CA 0.628 63.530 63.100 -0.329 0.000 0.780 132 P CB 0.445 31.909 31.700 -0.394 0.000 0.772 133 A N 5.192 128.038 122.820 0.045 0.000 2.019 133 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 133 A C 1.811 179.468 177.584 0.123 0.000 1.164 133 A CA 1.358 53.461 52.037 0.110 0.000 0.644 133 A CB -0.642 18.392 19.000 0.056 0.000 0.805 133 A HN 0.582 nan 8.150 nan 0.000 0.449 134 E N -0.907 119.344 120.200 0.085 0.000 2.502 134 E HA -0.059 4.289 4.350 -0.003 0.000 0.194 134 E C 0.111 176.783 176.600 0.119 0.000 1.062 134 E CA -0.413 56.033 56.400 0.077 0.000 0.867 134 E CB -0.513 29.204 29.700 0.027 0.000 0.888 134 E HN 0.426 nan 8.360 nan 0.000 0.510 135 F N 3.169 123.133 119.950 0.024 0.000 2.541 135 F HA 0.042 4.567 4.527 -0.004 0.000 0.378 135 F C 0.271 176.162 175.800 0.152 0.000 1.068 135 F CA -0.391 57.654 58.000 0.075 0.000 1.199 135 F CB 0.564 39.621 39.000 0.095 0.000 1.091 135 F HN -0.234 nan 8.300 nan 0.000 0.555 136 D N 7.379 127.712 120.400 -0.112 0.000 2.435 136 D HA 0.061 4.699 4.640 -0.003 0.000 0.230 136 D C 0.934 177.379 176.300 0.241 0.000 1.215 136 D CA -0.038 53.993 54.000 0.052 0.000 0.947 136 D CB 0.421 41.193 40.800 -0.046 0.000 1.048 136 D HN 0.479 nan 8.370 nan 0.000 0.512 137 L N 2.519 124.017 121.223 0.458 0.000 2.465 137 L HA -0.093 4.244 4.340 -0.003 0.000 0.224 137 L C 2.332 179.471 176.870 0.448 0.000 1.145 137 L CA 0.649 55.827 54.840 0.563 0.000 0.834 137 L CB -1.354 40.959 42.059 0.424 0.000 0.944 137 L HN 0.359 nan 8.230 nan 0.000 0.451 138 S N -0.610 115.253 115.700 0.271 0.000 2.447 138 S HA -0.095 4.373 4.470 -0.003 0.000 0.233 138 S C 1.687 176.355 174.600 0.114 0.000 1.006 138 S CA 0.396 58.697 58.200 0.169 0.000 0.957 138 S CB -0.230 63.029 63.200 0.099 0.000 0.773 138 S HN 0.281 nan 8.310 nan 0.000 0.507 139 L N 0.425 121.689 121.223 0.069 0.000 2.622 139 L HA 0.384 4.722 4.340 -0.003 0.000 0.233 139 L C -0.117 176.525 176.870 -0.380 0.000 1.156 139 L CA 0.631 55.359 54.840 -0.186 0.000 0.866 139 L CB -1.874 39.974 42.059 -0.351 0.000 0.980 139 L HN 0.305 nan 8.230 nan 0.000 0.448 140 F N 0.074 120.082 119.950 0.097 0.000 2.523 140 F HA 0.422 4.947 4.527 -0.003 0.000 0.329 140 F C 0.569 176.424 175.800 0.091 0.000 1.061 140 F CA -1.014 57.053 58.000 0.110 0.000 0.967 140 F CB 1.486 40.583 39.000 0.162 0.000 1.218 140 F HN -0.024 nan 8.300 nan 0.000 0.480 141 E N -0.502 119.853 120.200 0.258 0.000 2.272 141 E HA 0.430 4.777 4.350 -0.003 0.000 0.269 141 E C -1.478 175.223 176.600 0.169 0.000 0.877 141 E CA -1.025 55.476 56.400 0.167 0.000 0.755 141 E CB 1.603 31.365 29.700 0.104 0.000 1.192 141 E HN 0.391 nan 8.360 nan 0.000 0.422 142 T N 2.311 116.946 114.554 0.134 0.000 2.817 142 T HA 0.079 4.427 4.350 -0.003 0.000 0.295 142 T C 1.106 175.873 174.700 0.111 0.000 0.958 142 T CA 0.015 62.189 62.100 0.123 0.000 1.157 142 T CB 0.874 69.799 68.868 0.094 0.000 0.898 142 T HN 0.539 nan 8.240 nan 0.000 0.536 143 V N 1.105 121.097 119.914 0.131 0.000 3.263 143 V HA 0.374 4.492 4.120 -0.003 0.000 0.248 143 V C 0.655 176.793 176.094 0.074 0.000 1.145 143 V CA 0.652 63.012 62.300 0.100 0.000 1.107 143 V CB -0.208 31.681 31.823 0.110 0.000 0.797 143 V HN 0.872 nan 8.190 nan 0.000 0.467 144 S N -0.116 115.648 115.700 0.108 0.000 2.595 144 S HA 0.751 5.219 4.470 -0.003 0.000 0.270 144 S C -0.647 174.049 174.600 0.160 0.000 1.145 144 S CA 0.119 58.363 58.200 0.075 0.000 0.825 144 S CB 1.582 64.762 63.200 -0.033 0.000 1.107 144 S HN 1.868 nan 8.310 nan 0.000 0.461 145 S N 0.226 116.001 115.700 0.125 0.000 2.611 145 S HA 0.823 5.291 4.470 -0.003 0.000 0.268 145 S C -1.653 173.017 174.600 0.118 0.000 1.156 145 S CA -0.902 57.400 58.200 0.169 0.000 0.817 145 S CB 1.824 65.108 63.200 0.139 0.000 1.122 145 S HN 1.172 nan 8.310 nan 0.000 0.466 146 K N 0.360 120.846 120.400 0.143 0.000 2.543 146 K HA 0.555 4.873 4.320 -0.003 0.000 0.255 146 K C -2.128 174.497 176.600 0.043 0.000 0.934 146 K CA -0.717 55.593 56.287 0.037 0.000 0.810 146 K CB 1.676 34.143 32.500 -0.054 0.000 1.315 146 K HN 0.607 nan 8.250 nan 0.000 0.433 147 F N 3.942 123.764 119.950 -0.214 0.000 2.408 147 F HA 0.416 4.941 4.527 -0.003 0.000 0.344 147 F C -1.338 174.184 175.800 -0.464 0.000 1.112 147 F CA -0.139 57.724 58.000 -0.228 0.000 1.096 147 F CB 0.641 39.537 39.000 -0.174 0.000 1.129 147 F HN 0.431 nan 8.300 nan 0.000 0.486 148 Y N 3.852 123.464 120.300 -1.147 0.000 2.356 148 Y HA 0.286 4.834 4.550 -0.003 0.000 0.334 148 Y C 0.428 175.646 175.900 -1.137 0.000 0.958 148 Y CA -0.923 56.541 58.100 -1.059 0.000 1.196 148 Y CB 1.375 38.886 38.460 -1.582 0.000 1.137 148 Y HN 0.470 nan 8.280 nan 0.000 0.485 149 T N 4.745 119.019 114.554 -0.467 0.000 2.870 149 T HA 0.096 4.443 4.350 -0.003 0.000 0.300 149 T C 0.232 174.820 174.700 -0.186 0.000 0.989 149 T CA -0.794 61.169 62.100 -0.228 0.000 1.139 149 T CB 0.164 69.036 68.868 0.008 0.000 0.920 149 T HN 0.554 nan 8.240 nan 0.000 0.537 150 K N 2.398 122.720 120.400 -0.130 0.000 2.286 150 K HA 0.266 4.584 4.320 -0.003 0.000 0.256 150 K C -0.415 176.168 176.600 -0.029 0.000 0.999 150 K CA -0.367 55.885 56.287 -0.059 0.000 0.908 150 K CB 0.372 32.866 32.500 -0.009 0.000 0.981 150 K HN 0.726 nan 8.250 nan 0.000 0.500 151 D N -0.860 119.528 120.400 -0.019 0.000 2.946 151 D HA -0.006 4.632 4.640 -0.003 0.000 0.337 151 D C 0.555 176.848 176.300 -0.012 0.000 1.332 151 D CA -0.596 53.398 54.000 -0.010 0.000 0.935 151 D CB 0.172 40.969 40.800 -0.005 0.000 1.440 151 D HN 0.591 nan 8.370 nan 0.000 0.540 152 E N 0.362 120.560 120.200 -0.004 0.000 2.049 152 E HA -0.214 4.134 4.350 -0.003 0.000 0.198 152 E C 1.310 177.910 176.600 -0.000 0.000 1.007 152 E CA 2.119 58.517 56.400 -0.002 0.000 0.809 152 E CB -0.069 29.635 29.700 0.006 0.000 0.749 152 E HN 0.438 nan 8.360 nan 0.000 0.450 153 K N -0.434 119.972 120.400 0.010 0.000 2.418 153 K HA 0.099 4.417 4.320 -0.003 0.000 0.195 153 K C -0.047 176.552 176.600 -0.001 0.000 1.035 153 K CA 0.449 56.750 56.287 0.023 0.000 1.003 153 K CB 0.189 32.708 32.500 0.030 0.000 0.793 153 K HN 0.095 nan 8.250 nan 0.000 0.494 154 N N 1.298 119.989 118.700 -0.015 0.000 2.750 154 N HA 0.087 4.825 4.740 -0.003 0.000 0.253 154 N C -2.405 173.073 175.510 -0.052 0.000 1.408 154 N CA -0.951 52.088 53.050 -0.018 0.000 0.780 154 N CB 1.493 40.013 38.487 0.055 0.000 1.191 154 N HN -0.054 nan 8.380 nan 0.000 0.511 155 P HA -0.136 nan 4.420 nan 0.000 0.224 155 P C -0.571 176.561 177.300 -0.281 0.000 1.142 155 P CA 1.174 64.110 63.100 -0.273 0.000 0.778 155 P CB 0.087 31.539 31.700 -0.413 0.000 0.764 156 Y N -0.233 120.086 120.300 0.033 0.000 2.409 156 Y HA 0.354 4.902 4.550 -0.004 0.000 0.343 156 Y C 0.724 176.616 175.900 -0.014 0.000 0.973 156 Y CA -1.880 56.230 58.100 0.017 0.000 1.064 156 Y CB 0.661 39.117 38.460 -0.007 0.000 1.207 156 Y HN -0.263 nan 8.280 nan 0.000 0.452 157 D N 2.788 123.231 120.400 0.073 0.000 2.357 157 D HA 0.337 4.975 4.640 -0.003 0.000 0.242 157 D C -0.572 175.525 176.300 -0.340 0.000 1.153 157 D CA 0.606 54.433 54.000 -0.287 0.000 0.918 157 D CB 0.702 41.323 40.800 -0.298 0.000 1.181 157 D HN 0.435 nan 8.370 nan 0.000 0.435 158 F N -2.462 117.059 119.950 -0.715 0.000 2.693 158 F HA 0.529 5.054 4.527 -0.002 0.000 0.309 158 F C -1.013 174.478 175.800 -0.516 0.000 1.129 158 F CA -0.927 56.724 58.000 -0.582 0.000 0.948 158 F CB 1.246 39.994 39.000 -0.421 0.000 1.315 158 F HN -0.015 nan 8.300 nan 0.000 0.447 159 T N 2.962 117.502 114.554 -0.024 0.000 2.863 159 T HA 0.684 5.032 4.350 -0.003 0.000 0.285 159 T C -0.713 174.076 174.700 0.149 0.000 1.009 159 T CA -0.538 61.627 62.100 0.108 0.000 0.989 159 T CB 1.688 70.721 68.868 0.276 0.000 1.004 159 T HN 0.589 nan 8.240 nan 0.000 0.455 160 I N 2.803 123.454 120.570 0.134 0.000 2.389 160 I HA 0.365 4.533 4.170 -0.003 0.000 0.288 160 I C -0.017 176.132 176.117 0.053 0.000 0.999 160 I CA -0.705 60.572 61.300 -0.040 0.000 1.129 160 I CB 1.615 39.508 38.000 -0.179 0.000 1.288 160 I HN 0.381 nan 8.210 nan 0.000 0.444 161 Q N 5.327 125.099 119.800 -0.048 0.000 2.316 161 Q HA 0.470 4.808 4.340 -0.003 0.000 0.264 161 Q C -1.620 174.334 176.000 -0.076 0.000 0.987 161 Q CA -0.754 55.075 55.803 0.044 0.000 0.852 161 Q CB 2.716 31.497 28.738 0.071 0.000 1.287 161 Q HN 0.483 nan 8.270 nan 0.000 0.448 162 Y N 1.745 122.044 120.300 -0.001 0.000 2.331 162 Y HA 0.408 4.956 4.550 -0.003 0.000 0.338 162 Y C -0.127 175.800 175.900 0.046 0.000 0.976 162 Y CA -0.687 57.424 58.100 0.018 0.000 1.137 162 Y CB 1.196 39.686 38.460 0.051 0.000 1.172 162 Y HN 0.289 nan 8.280 nan 0.000 0.478 163 R N 3.564 124.157 120.500 0.155 0.000 2.476 163 R HA 0.464 4.801 4.340 -0.003 0.000 0.305 163 R C -0.973 175.518 176.300 0.318 0.000 0.965 163 R CA -1.054 55.171 56.100 0.208 0.000 0.867 163 R CB 2.173 32.579 30.300 0.177 0.000 1.176 163 R HN 0.529 nan 8.270 nan 0.000 0.447 164 K N 1.923 122.508 120.400 0.308 0.000 2.095 164 K HA 0.302 4.620 4.320 -0.003 0.000 0.252 164 K C -0.049 176.720 176.600 0.280 0.000 0.977 164 K CA -0.944 55.528 56.287 0.308 0.000 0.900 164 K CB 1.844 34.453 32.500 0.182 0.000 1.060 164 K HN 0.343 nan 8.250 nan 0.000 0.449 165 R N 2.407 122.990 120.500 0.138 0.000 2.421 165 R HA 0.001 4.339 4.340 -0.003 0.000 0.305 165 R C -0.386 175.829 176.300 -0.142 0.000 1.039 165 R CA 0.088 56.030 56.100 -0.263 0.000 1.003 165 R CB 0.365 30.502 30.300 -0.273 0.000 0.959 165 R HN 0.407 nan 8.270 nan 0.000 0.427 166 K N 3.420 123.718 120.400 -0.170 0.000 2.489 166 K HA -0.064 4.253 4.320 -0.003 0.000 0.278 166 K C 0.311 176.863 176.600 -0.079 0.000 1.000 166 K CA 0.152 56.390 56.287 -0.081 0.000 1.012 166 K CB 0.531 32.987 32.500 -0.072 0.000 0.903 166 K HN 0.562 nan 8.250 nan 0.000 0.485 167 E N 0.000 120.177 120.200 -0.038 0.000 2.725 167 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 167 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 167 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440