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 2ae8_1_C DATA FIRST_RESID 2 DATA SEQUENCE IYQKQRXXXX TQLNISISDD QSPSHINTGV GFLNHXLTLF TFHSGLSLNI DATA SEQUENCE EAQGXXXXDD HHVTEDIGIV IGQLLLEXIK DKKHFVRYGT XYIPXDETLA DATA SEQUENCE RVVVDISGRP YLSFNASLSK EKVGTFDTEL VEEFFRAVVI NARLTTHIDL DATA SEQUENCE IRGGNTHHEI EAIFKAFSRA LGIALTAT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.825 176.117 -0.487 0.000 1.063 2 I CA 0.000 61.132 61.300 -0.281 0.000 1.566 2 I CB 0.000 37.934 38.000 -0.110 0.000 1.214 3 Y N 5.760 126.074 120.300 0.024 0.000 2.376 3 Y HA 0.708 5.258 4.550 0.000 0.000 0.340 3 Y C 0.014 175.930 175.900 0.026 0.000 0.965 3 Y CA -0.495 57.619 58.100 0.022 0.000 1.078 3 Y CB 1.928 40.402 38.460 0.022 0.000 1.193 3 Y HN 0.489 nan 8.280 nan 0.000 0.452 4 Q N 3.203 123.089 119.800 0.144 0.000 2.320 4 Q HA 0.551 4.891 4.340 0.000 0.000 0.272 4 Q C -1.694 174.347 176.000 0.068 0.000 1.023 4 Q CA -1.049 54.803 55.803 0.082 0.000 0.855 4 Q CB 2.625 31.386 28.738 0.039 0.000 1.367 4 Q HN 0.766 nan 8.270 nan 0.000 0.406 5 K N 0.882 121.315 120.400 0.055 0.000 2.607 5 K HA 0.479 4.799 4.320 0.000 0.000 0.287 5 K C -1.812 174.808 176.600 0.033 0.000 0.996 5 K CA -1.003 55.309 56.287 0.040 0.000 0.876 5 K CB 1.581 34.104 32.500 0.039 0.000 1.496 5 K HN 0.517 nan 8.250 nan 0.000 0.415 6 Q N 1.299 121.114 119.800 0.025 0.000 2.413 6 Q HA 0.627 4.967 4.340 0.000 0.000 0.276 6 Q C -1.127 174.883 176.000 0.016 0.000 1.099 6 Q CA -1.092 54.724 55.803 0.022 0.000 0.814 6 Q CB 2.714 31.464 28.738 0.020 0.000 1.379 6 Q HN 0.647 nan 8.270 nan 0.000 0.436 13 Q N 1.938 121.747 119.800 0.015 0.000 2.274 13 Q HA 0.723 5.063 4.340 0.000 0.000 0.268 13 Q C -1.902 174.111 176.000 0.022 0.000 1.015 13 Q CA -1.135 54.678 55.803 0.016 0.000 0.775 13 Q CB 2.381 31.128 28.738 0.015 0.000 1.256 13 Q HN 0.597 nan 8.270 nan 0.000 0.442 14 L N 2.686 123.923 121.223 0.022 0.000 2.362 14 L HA 0.612 4.952 4.340 0.000 0.000 0.275 14 L C -1.647 175.241 176.870 0.029 0.000 0.998 14 L CA -0.285 54.572 54.840 0.027 0.000 0.820 14 L CB 1.976 44.051 42.059 0.027 0.000 1.270 14 L HN 0.760 nan 8.230 nan 0.000 0.415 15 N N 4.870 123.592 118.700 0.035 0.000 2.504 15 N HA 0.625 5.365 4.740 0.000 0.000 0.280 15 N C -1.687 173.852 175.510 0.048 0.000 1.052 15 N CA -0.191 52.882 53.050 0.038 0.000 0.887 15 N CB 1.186 39.696 38.487 0.038 0.000 1.323 15 N HN 0.519 nan 8.380 nan 0.000 0.509 16 I N 1.243 121.843 120.570 0.049 0.000 2.619 16 I HA 0.451 4.621 4.170 0.000 0.000 0.292 16 I C -0.461 175.697 176.117 0.069 0.000 1.100 16 I CA -0.775 60.561 61.300 0.059 0.000 1.043 16 I CB 2.122 40.153 38.000 0.053 0.000 1.239 16 I HN 0.507 nan 8.210 nan 0.000 0.420 17 S N 6.306 122.056 115.700 0.082 0.000 2.548 17 S HA 0.833 5.303 4.470 0.000 0.000 0.286 17 S C -0.977 173.698 174.600 0.124 0.000 1.098 17 S CA -0.707 57.551 58.200 0.097 0.000 0.930 17 S CB 2.525 65.770 63.200 0.075 0.000 1.070 17 S HN 0.614 nan 8.310 nan 0.000 0.480 18 I N 1.095 121.760 120.570 0.158 0.000 2.730 18 I HA 0.772 4.942 4.170 0.000 0.000 0.298 18 I C -1.126 175.116 176.117 0.209 0.000 1.089 18 I CA -0.166 61.246 61.300 0.187 0.000 1.041 18 I CB 2.260 40.379 38.000 0.199 0.000 1.235 18 I HN 0.847 nan 8.210 nan 0.000 0.423 19 S N 3.816 119.621 115.700 0.175 0.000 2.543 19 S HA 0.251 4.721 4.470 0.000 0.000 0.271 19 S C -1.205 173.464 174.600 0.115 0.000 1.148 19 S CA -0.602 57.691 58.200 0.155 0.000 0.914 19 S CB 1.309 64.563 63.200 0.089 0.000 1.096 19 S HN 0.694 nan 8.310 nan 0.000 0.471 20 D N 3.255 123.724 120.400 0.114 0.000 2.994 20 D HA 0.247 4.887 4.640 0.000 0.000 0.240 20 D C -0.001 176.322 176.300 0.039 0.000 1.195 20 D CA 0.035 54.070 54.000 0.060 0.000 0.957 20 D CB -0.226 40.606 40.800 0.053 0.000 1.105 20 D HN 0.664 nan 8.370 nan 0.000 0.477 21 D N -1.699 118.722 120.400 0.035 0.000 2.904 21 D HA 0.179 4.819 4.640 0.000 0.000 0.290 21 D C 0.429 176.740 176.300 0.018 0.000 1.180 21 D CA -0.413 53.600 54.000 0.022 0.000 1.065 21 D CB 0.421 41.235 40.800 0.023 0.000 1.386 21 D HN -0.256 nan 8.370 nan 0.000 0.599 22 Q N -0.294 119.516 119.800 0.017 0.000 2.179 22 Q HA 0.260 4.600 4.340 0.000 0.000 0.213 22 Q C -0.181 175.836 176.000 0.027 0.000 0.833 22 Q CA -0.180 55.635 55.803 0.019 0.000 0.990 22 Q CB 0.093 28.840 28.738 0.014 0.000 1.132 22 Q HN 0.581 nan 8.270 nan 0.000 0.493 23 S N 1.483 117.201 115.700 0.029 0.000 2.560 23 S HA 0.230 4.700 4.470 0.000 0.000 0.276 23 S C -2.088 172.537 174.600 0.042 0.000 1.350 23 S CA -0.835 57.384 58.200 0.032 0.000 1.024 23 S CB 0.025 63.244 63.200 0.031 0.000 0.864 23 S HN 0.068 nan 8.310 nan 0.000 0.536 24 P HA 0.316 nan 4.420 nan 0.000 0.274 24 P C -0.872 176.469 177.300 0.069 0.000 1.237 24 P CA -0.605 62.525 63.100 0.050 0.000 0.793 24 P CB 0.620 32.345 31.700 0.041 0.000 0.977 25 S N 0.268 116.013 115.700 0.075 0.000 2.437 25 S HA 0.326 4.796 4.470 0.000 0.000 0.305 25 S C -0.525 174.138 174.600 0.105 0.000 1.109 25 S CA -0.249 58.005 58.200 0.089 0.000 1.099 25 S CB 0.032 63.280 63.200 0.081 0.000 1.004 25 S HN 0.565 nan 8.310 nan 0.000 0.475 26 H N 2.680 121.759 119.070 0.016 0.000 2.638 26 H HA 0.584 5.140 4.556 0.000 0.000 0.317 26 H C -1.193 174.134 175.328 -0.003 0.000 1.006 26 H CA -0.516 55.531 56.048 -0.001 0.000 1.222 26 H CB 0.208 29.970 29.762 -0.000 0.000 1.419 26 H HN 0.504 nan 8.280 nan 0.000 0.489 27 I N 5.107 125.425 120.570 -0.420 0.000 2.382 27 I HA 0.197 4.367 4.170 0.000 0.000 0.285 27 I C -0.432 175.438 176.117 -0.412 0.000 1.007 27 I CA -0.495 60.617 61.300 -0.314 0.000 1.142 27 I CB 1.085 38.978 38.000 -0.179 0.000 1.289 27 I HN 0.610 nan 8.210 nan 0.000 0.453 28 N N 3.634 122.148 118.700 -0.310 0.000 2.716 28 N HA 0.165 4.905 4.740 0.000 0.000 0.253 28 N C 0.547 176.007 175.510 -0.082 0.000 1.170 28 N CA -0.393 52.540 53.050 -0.196 0.000 0.807 28 N CB 0.913 39.323 38.487 -0.127 0.000 1.183 28 N HN 0.603 nan 8.380 nan 0.000 0.524 29 T N -0.921 113.584 114.554 -0.082 0.000 3.057 29 T HA 0.263 4.613 4.350 0.000 0.000 0.254 29 T C 1.406 176.101 174.700 -0.008 0.000 1.094 29 T CA 0.664 62.740 62.100 -0.039 0.000 1.088 29 T CB -0.024 68.811 68.868 -0.055 0.000 0.934 29 T HN 0.556 nan 8.240 nan 0.000 0.497 30 G N 0.639 109.431 108.800 -0.014 0.000 2.199 30 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 30 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 30 G C 0.056 174.972 174.900 0.026 0.000 0.982 30 G CA 0.019 45.126 45.100 0.011 0.000 0.632 30 G HN 0.821 nan 8.290 nan 0.000 0.529 31 V N 1.389 121.314 119.914 0.019 0.000 2.326 31 V HA 0.633 4.753 4.120 0.000 0.000 0.281 31 V C 1.670 177.769 176.094 0.007 0.000 1.015 31 V CA 0.194 62.528 62.300 0.056 0.000 0.823 31 V CB 0.741 32.632 31.823 0.114 0.000 1.009 31 V HN 0.523 nan 8.190 nan 0.000 0.436 32 G N 2.975 111.803 108.800 0.046 0.000 2.446 32 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 32 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 32 G C 1.237 176.176 174.900 0.065 0.000 1.168 32 G CA 1.089 46.220 45.100 0.052 0.000 0.771 32 G HN 0.636 nan 8.290 nan 0.000 0.551 33 F N 0.643 120.509 119.950 -0.139 0.000 2.134 33 F HA 0.022 4.549 4.527 0.000 0.000 0.299 33 F C 2.319 177.809 175.800 -0.517 0.000 1.097 33 F CA 1.230 59.015 58.000 -0.358 0.000 1.264 33 F CB -0.245 38.361 39.000 -0.657 0.000 1.001 33 F HN 0.111 nan 8.300 nan 0.000 0.479 34 L N 0.879 121.798 121.223 -0.507 0.000 2.093 34 L HA -0.206 4.134 4.340 0.000 0.000 0.208 34 L C 2.047 178.629 176.870 -0.479 0.000 1.085 34 L CA 1.601 56.098 54.840 -0.571 0.000 0.755 34 L CB -1.176 40.695 42.059 -0.314 0.000 0.904 34 L HN 0.051 nan 8.230 nan 0.000 0.435 35 N N -0.861 117.642 118.700 -0.328 0.000 2.037 35 N HA -0.197 4.543 4.740 0.000 0.000 0.196 35 N C 0.911 176.184 175.510 -0.395 0.000 1.034 35 N CA 1.115 53.972 53.050 -0.321 0.000 0.861 35 N CB -0.567 37.747 38.487 -0.288 0.000 1.039 35 N HN 0.478 nan 8.380 nan 0.000 0.427 39 T N 1.185 115.707 114.554 -0.054 0.000 2.746 39 T HA -0.072 4.278 4.350 0.000 0.000 0.267 39 T C 1.869 176.643 174.700 0.124 0.000 1.039 39 T CA 1.512 63.614 62.100 0.005 0.000 1.142 39 T CB -0.104 68.703 68.868 -0.102 0.000 0.866 39 T HN 0.123 nan 8.240 nan 0.000 0.444 40 L N 0.035 121.336 121.223 0.129 0.000 2.017 40 L HA -0.055 4.285 4.340 0.000 0.000 0.208 40 L C 2.267 179.412 176.870 0.458 0.000 1.073 40 L CA 1.447 56.483 54.840 0.326 0.000 0.745 40 L CB -0.628 41.574 42.059 0.238 0.000 0.894 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 F N 1.355 121.468 119.950 0.271 0.000 2.091 41 F HA -0.328 4.199 4.527 0.000 0.000 0.299 41 F C 2.751 178.705 175.800 0.257 0.000 1.103 41 F CA 2.294 60.497 58.000 0.339 0.000 1.228 41 F CB -0.515 38.705 39.000 0.367 0.000 0.984 41 F HN 0.205 nan 8.300 nan 0.000 0.477 42 T N -1.422 113.268 114.554 0.226 0.000 2.708 42 T HA -0.291 4.059 4.350 0.000 0.000 0.266 42 T C 1.902 176.610 174.700 0.013 0.000 1.037 42 T CA 1.497 63.641 62.100 0.073 0.000 1.146 42 T CB -1.476 67.493 68.868 0.168 0.000 0.865 42 T HN 0.361 nan 8.240 nan 0.000 0.435 43 F N 2.148 122.061 119.950 -0.062 0.000 2.134 43 F HA -0.052 4.475 4.527 0.000 0.000 0.299 43 F C 2.528 178.171 175.800 -0.262 0.000 1.097 43 F CA 1.352 59.250 58.000 -0.169 0.000 1.264 43 F CB -0.451 38.420 39.000 -0.215 0.000 1.001 43 F HN 0.263 nan 8.300 nan 0.000 0.479 44 H N -1.283 117.716 119.070 -0.118 0.000 2.497 44 H HA 0.057 4.613 4.556 0.000 0.000 0.282 44 H C 2.428 177.597 175.328 -0.265 0.000 1.003 44 H CA 1.271 57.192 56.048 -0.212 0.000 1.307 44 H CB -0.222 29.542 29.762 0.004 0.000 1.437 44 H HN 0.353 nan 8.280 nan 0.000 0.544 45 S N -0.760 114.776 115.700 -0.273 0.000 2.478 45 S HA 0.110 4.580 4.470 0.000 0.000 0.222 45 S C 1.896 176.329 174.600 -0.277 0.000 1.008 45 S CA 0.679 58.659 58.200 -0.367 0.000 0.928 45 S CB 0.253 63.005 63.200 -0.746 0.000 0.781 45 S HN 0.519 nan 8.310 nan 0.000 0.518 46 G N 1.023 109.667 108.800 -0.261 0.000 2.184 46 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 46 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 46 G C -0.093 174.739 174.900 -0.114 0.000 0.975 46 G CA 0.462 45.454 45.100 -0.179 0.000 0.642 46 G HN 0.581 nan 8.290 nan 0.000 0.536 47 L N 1.827 122.966 121.223 -0.140 0.000 2.275 47 L HA 0.537 4.877 4.340 0.000 0.000 0.288 47 L C 0.511 177.407 176.870 0.044 0.000 1.046 47 L CA -0.747 54.075 54.840 -0.029 0.000 0.805 47 L CB 1.717 43.781 42.059 0.008 0.000 1.193 47 L HN 0.138 nan 8.230 nan 0.000 0.426 48 S N 4.578 120.324 115.700 0.077 0.000 2.505 48 S HA 0.484 4.954 4.470 0.000 0.000 0.276 48 S C -0.236 174.453 174.600 0.148 0.000 1.274 48 S CA -0.531 57.730 58.200 0.101 0.000 1.053 48 S CB 0.937 64.184 63.200 0.079 0.000 0.919 48 S HN 0.412 nan 8.310 nan 0.000 0.490 49 L N 3.619 124.942 121.223 0.166 0.000 2.341 49 L HA 0.473 4.813 4.340 0.000 0.000 0.278 49 L C -0.626 176.319 176.870 0.124 0.000 1.005 49 L CA -0.554 54.389 54.840 0.173 0.000 0.818 49 L CB 1.347 43.543 42.059 0.227 0.000 1.259 49 L HN 0.630 nan 8.230 nan 0.000 0.418 50 N N 5.848 124.616 118.700 0.113 0.000 2.399 50 N HA 0.567 5.307 4.740 0.000 0.000 0.280 50 N C -1.174 174.394 175.510 0.097 0.000 1.008 50 N CA -0.317 52.801 53.050 0.114 0.000 0.894 50 N CB 2.673 41.230 38.487 0.117 0.000 1.273 50 N HN 0.417 nan 8.380 nan 0.000 0.486 51 I N 1.289 121.908 120.570 0.081 0.000 2.499 51 I HA 0.255 4.425 4.170 0.000 0.000 0.288 51 I C -0.508 175.647 176.117 0.064 0.000 1.048 51 I CA -0.529 60.801 61.300 0.051 0.000 1.062 51 I CB 2.245 40.250 38.000 0.008 0.000 1.238 51 I HN 0.125 nan 8.210 nan 0.000 0.426 52 E N 5.239 125.482 120.200 0.072 0.000 2.244 52 E HA 0.627 4.977 4.350 0.000 0.000 0.260 52 E C -1.222 175.406 176.600 0.048 0.000 0.884 52 E CA -0.559 55.888 56.400 0.077 0.000 0.777 52 E CB 2.547 32.307 29.700 0.100 0.000 1.197 52 E HN 0.665 nan 8.360 nan 0.000 0.416 53 A N 3.034 125.876 122.820 0.036 0.000 2.330 53 A HA 0.667 4.987 4.320 0.000 0.000 0.327 53 A C -0.603 177.000 177.584 0.031 0.000 1.155 53 A CA -0.549 51.506 52.037 0.031 0.000 0.803 53 A CB 1.529 20.545 19.000 0.027 0.000 1.208 53 A HN 0.403 nan 8.150 nan 0.000 0.477 54 Q N 0.090 119.907 119.800 0.029 0.000 2.315 54 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 54 Q C -0.420 175.594 176.000 0.024 0.000 1.053 54 Q CA 0.429 56.248 55.803 0.027 0.000 0.817 54 Q CB 2.302 31.055 28.738 0.025 0.000 1.326 54 Q HN 1.636 nan 8.270 nan 0.000 0.423 61 D N -0.475 119.943 120.400 0.031 0.000 2.182 61 D HA -0.086 4.554 4.640 0.000 0.000 0.201 61 D C 1.619 177.924 176.300 0.009 0.000 0.986 61 D CA 1.374 55.397 54.000 0.037 0.000 0.847 61 D CB -0.332 40.471 40.800 0.005 0.000 0.942 61 D HN 0.485 nan 8.370 nan 0.000 0.467 62 H N -0.672 118.306 119.070 -0.153 0.000 2.293 62 H HA -0.106 4.450 4.556 0.000 0.000 0.300 62 H C 1.899 177.138 175.328 -0.147 0.000 1.082 62 H CA 2.031 57.953 56.048 -0.210 0.000 1.308 62 H CB 0.021 29.575 29.762 -0.347 0.000 1.375 62 H HN 0.311 nan 8.280 nan 0.000 0.495 63 H N -1.231 117.960 119.070 0.201 0.000 2.326 63 H HA -0.108 4.448 4.556 0.000 0.000 0.301 63 H C 2.492 177.861 175.328 0.068 0.000 1.081 63 H CA 1.330 57.458 56.048 0.133 0.000 1.334 63 H CB 0.021 29.834 29.762 0.085 0.000 1.385 63 H HN 0.144 nan 8.280 nan 0.000 0.504 64 V N 0.396 120.412 119.914 0.170 0.000 2.287 64 V HA -0.303 3.817 4.120 0.000 0.000 0.248 64 V C 2.291 178.440 176.094 0.091 0.000 1.053 64 V CA 2.368 64.734 62.300 0.110 0.000 1.027 64 V CB -0.755 31.123 31.823 0.091 0.000 0.646 64 V HN 0.537 nan 8.190 nan 0.000 0.447 65 T N -0.544 114.057 114.554 0.078 0.000 2.708 65 T HA -0.240 4.110 4.350 0.000 0.000 0.266 65 T C 1.902 176.667 174.700 0.109 0.000 1.037 65 T CA 1.864 64.025 62.100 0.103 0.000 1.146 65 T CB -0.221 68.698 68.868 0.086 0.000 0.865 65 T HN 0.685 nan 8.240 nan 0.000 0.435 66 E N 0.679 120.879 120.200 0.000 0.000 2.106 66 E HA -0.181 4.169 4.350 0.000 0.000 0.192 66 E C 1.660 178.257 176.600 -0.004 0.000 0.984 66 E CA 1.143 57.520 56.400 -0.038 0.000 0.806 66 E CB -0.016 29.651 29.700 -0.056 0.000 0.750 66 E HN 0.304 nan 8.360 nan 0.000 0.458 67 D N 0.455 120.881 120.400 0.043 0.000 2.144 67 D HA -0.122 4.518 4.640 0.000 0.000 0.200 67 D C 2.031 178.343 176.300 0.020 0.000 0.978 67 D CA 0.848 54.868 54.000 0.033 0.000 0.833 67 D CB -0.077 40.755 40.800 0.054 0.000 0.961 67 D HN 0.324 nan 8.370 nan 0.000 0.470 68 I N 0.828 121.429 120.570 0.052 0.000 2.202 68 I HA -0.157 4.013 4.170 0.000 0.000 0.242 68 I C 2.543 178.675 176.117 0.024 0.000 1.091 68 I CA 1.253 62.594 61.300 0.067 0.000 1.368 68 I CB -0.420 37.652 38.000 0.120 0.000 1.058 68 I HN 0.009 nan 8.210 nan 0.000 0.410 69 G N 1.169 109.949 108.800 -0.034 0.000 2.418 69 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 69 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 69 G C 1.699 176.413 174.900 -0.310 0.000 1.158 69 G CA 0.630 45.464 45.100 -0.443 0.000 0.771 69 G HN 0.306 nan 8.290 nan 0.000 0.545 70 I N 0.265 120.730 120.570 -0.174 0.000 2.179 70 I HA -0.174 3.996 4.170 0.000 0.000 0.242 70 I C 2.768 178.831 176.117 -0.090 0.000 1.088 70 I CA 0.646 61.873 61.300 -0.122 0.000 1.357 70 I CB -0.240 37.718 38.000 -0.070 0.000 1.051 70 I HN 0.046 nan 8.210 nan 0.000 0.409 71 V N 1.037 120.915 119.914 -0.061 0.000 2.307 71 V HA -0.250 3.870 4.120 0.000 0.000 0.245 71 V C 2.316 178.390 176.094 -0.035 0.000 1.045 71 V CA 1.697 63.979 62.300 -0.030 0.000 1.024 71 V CB -0.367 31.454 31.823 -0.003 0.000 0.651 71 V HN 0.310 nan 8.190 nan 0.000 0.449 72 I N 0.888 121.424 120.570 -0.057 0.000 2.151 72 I HA -0.247 3.923 4.170 0.000 0.000 0.243 72 I C 2.599 178.673 176.117 -0.071 0.000 1.080 72 I CA 1.915 63.178 61.300 -0.061 0.000 1.339 72 I CB -1.011 36.915 38.000 -0.124 0.000 1.039 72 I HN 0.439 nan 8.210 nan 0.000 0.409 73 G N -0.134 108.594 108.800 -0.121 0.000 2.446 73 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 73 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 73 G C 1.570 176.433 174.900 -0.061 0.000 1.168 73 G CA 0.490 45.534 45.100 -0.094 0.000 0.771 73 G HN 0.415 nan 8.290 nan 0.000 0.551 74 Q N -0.379 119.389 119.800 -0.054 0.000 2.119 74 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 74 Q C 2.673 178.650 176.000 -0.038 0.000 0.972 74 Q CA 0.810 56.590 55.803 -0.038 0.000 0.847 74 Q CB -0.201 28.523 28.738 -0.023 0.000 0.903 74 Q HN 0.452 nan 8.270 nan 0.000 0.433 75 L N 0.135 121.342 121.223 -0.027 0.000 2.093 75 L HA -0.168 4.172 4.340 0.000 0.000 0.208 75 L C 2.228 179.022 176.870 -0.126 0.000 1.085 75 L CA 0.718 55.541 54.840 -0.028 0.000 0.755 75 L CB -0.369 41.717 42.059 0.045 0.000 0.904 75 L HN 0.255 nan 8.230 nan 0.000 0.435 76 L N -0.545 120.628 121.223 -0.083 0.000 2.042 76 L HA -0.248 4.092 4.340 0.000 0.000 0.210 76 L C 2.587 179.353 176.870 -0.174 0.000 1.076 76 L CA 0.896 55.670 54.840 -0.110 0.000 0.749 76 L CB -0.466 41.582 42.059 -0.019 0.000 0.893 76 L HN 0.265 nan 8.230 nan 0.000 0.432 77 L N -0.046 121.102 121.223 -0.126 0.000 2.083 77 L HA -0.095 4.245 4.340 0.000 0.000 0.209 77 L C 1.492 178.267 176.870 -0.158 0.000 1.083 77 L CA 1.323 56.093 54.840 -0.117 0.000 0.752 77 L CB -0.372 41.648 42.059 -0.066 0.000 0.899 77 L HN 0.190 nan 8.230 nan 0.000 0.433 81 K N 1.282 121.628 120.400 -0.090 0.000 2.147 81 K HA -0.136 4.184 4.320 0.000 0.000 0.205 81 K C 1.089 177.702 176.600 0.022 0.000 1.049 81 K CA 1.731 58.012 56.287 -0.011 0.000 0.936 81 K CB 0.026 32.518 32.500 -0.012 0.000 0.722 81 K HN 0.275 nan 8.250 nan 0.000 0.446 82 D N 0.806 121.215 120.400 0.016 0.000 2.162 82 D HA -0.035 4.606 4.640 0.000 0.000 0.203 82 D C 0.129 176.469 176.300 0.068 0.000 0.967 82 D CA 0.847 54.888 54.000 0.069 0.000 0.840 82 D CB 0.123 41.017 40.800 0.158 0.000 0.972 82 D HN 0.063 nan 8.370 nan 0.000 0.482 83 K N 1.092 121.527 120.400 0.059 0.000 2.436 83 K HA 0.034 4.354 4.320 0.000 0.000 0.275 83 K C 0.912 177.625 176.600 0.188 0.000 0.999 83 K CA 0.256 56.616 56.287 0.122 0.000 0.980 83 K CB 1.113 33.667 32.500 0.089 0.000 0.919 83 K HN -0.137 nan 8.250 nan 0.000 0.484 84 K N 1.282 121.735 120.400 0.090 0.000 2.139 84 K HA 0.075 4.395 4.320 0.000 0.000 0.217 84 K C 0.011 176.464 176.600 -0.244 0.000 1.025 84 K CA 0.781 56.983 56.287 -0.143 0.000 0.947 84 K CB -0.129 32.168 32.500 -0.338 0.000 0.897 84 K HN 0.492 nan 8.250 nan 0.000 0.457 85 H N 0.036 119.103 119.070 -0.004 0.000 2.527 85 H HA 0.399 4.955 4.556 0.000 0.000 0.321 85 H C -0.846 174.475 175.328 -0.013 0.000 1.087 85 H CA -0.745 55.220 56.048 -0.138 0.000 1.337 85 H CB 0.528 30.245 29.762 -0.073 0.000 1.440 85 H HN 0.136 nan 8.280 nan 0.000 0.490 86 F N -1.281 118.723 119.950 0.090 0.000 2.662 86 F HA 0.349 4.876 4.527 0.000 0.000 0.312 86 F C 0.070 175.880 175.800 0.016 0.000 1.113 86 F CA -1.286 56.734 58.000 0.033 0.000 0.951 86 F CB 0.110 39.103 39.000 -0.011 0.000 1.344 86 F HN 0.209 nan 8.300 nan 0.000 0.462 87 V N 0.651 120.710 119.914 0.241 0.000 2.392 87 V HA -0.189 3.931 4.120 0.000 0.000 0.249 87 V C 2.254 178.432 176.094 0.139 0.000 1.059 87 V CA 2.721 65.112 62.300 0.152 0.000 1.051 87 V CB -0.965 30.933 31.823 0.126 0.000 0.658 87 V HN 0.993 nan 8.190 nan 0.000 0.455 88 R N -1.827 118.800 120.500 0.212 0.000 2.198 88 R HA -0.257 4.083 4.340 0.000 0.000 0.155 88 R C -0.221 175.899 176.300 -0.300 0.000 0.877 88 R CA 1.617 57.710 56.100 -0.011 0.000 1.870 88 R CB -1.162 28.920 30.300 -0.363 0.000 0.812 88 R HN 0.519 nan 8.270 nan 0.000 0.662 89 Y N -0.072 120.281 120.300 0.088 0.000 2.342 89 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 89 Y C 0.811 176.724 175.900 0.022 0.000 1.067 89 Y CA 0.022 58.147 58.100 0.042 0.000 1.128 89 Y CB 2.217 40.692 38.460 0.024 0.000 1.200 89 Y HN 0.305 nan 8.280 nan 0.000 0.464 90 G N 1.232 110.110 108.800 0.130 0.000 2.719 90 G HA2 0.627 4.588 3.960 0.000 0.000 0.298 90 G HA3 0.627 4.588 3.960 0.000 0.000 0.298 90 G C -1.161 173.762 174.900 0.038 0.000 1.411 90 G CA -0.594 44.541 45.100 0.059 0.000 0.991 90 G HN 0.494 nan 8.290 nan 0.000 0.509 94 I N 5.790 126.441 120.570 0.135 0.000 2.447 94 I HA 0.405 4.575 4.170 0.000 0.000 0.287 94 I C -2.512 173.655 176.117 0.084 0.000 1.023 94 I CA -2.262 59.089 61.300 0.086 0.000 1.083 94 I CB 1.858 39.880 38.000 0.036 0.000 1.245 94 I HN 0.294 nan 8.210 nan 0.000 0.434 98 E N 1.422 121.666 120.200 0.073 0.000 2.268 98 E HA -0.044 4.306 4.350 0.000 0.000 0.195 98 E C 0.125 176.774 176.600 0.081 0.000 0.995 98 E CA 1.107 57.556 56.400 0.083 0.000 0.836 98 E CB -0.635 29.128 29.700 0.104 0.000 0.763 98 E HN 0.226 nan 8.360 nan 0.000 0.491 99 T N 1.827 116.438 114.554 0.096 0.000 2.897 99 T HA 0.438 4.788 4.350 0.000 0.000 0.294 99 T C -0.503 174.239 174.700 0.071 0.000 1.004 99 T CA -0.419 61.738 62.100 0.094 0.000 1.106 99 T CB 0.899 69.849 68.868 0.138 0.000 0.949 99 T HN 0.141 nan 8.240 nan 0.000 0.520 100 L N 3.106 124.372 121.223 0.073 0.000 2.406 100 L HA 0.779 5.119 4.340 0.000 0.000 0.272 100 L C -0.817 176.094 176.870 0.067 0.000 0.980 100 L CA -0.466 54.427 54.840 0.089 0.000 0.831 100 L CB 1.187 43.315 42.059 0.115 0.000 1.253 100 L HN 0.734 nan 8.230 nan 0.000 0.406 101 A N 5.167 128.015 122.820 0.046 0.000 2.355 101 A HA 0.888 5.208 4.320 0.000 0.000 0.324 101 A C -0.964 176.534 177.584 -0.144 0.000 1.117 101 A CA -0.751 51.262 52.037 -0.040 0.000 0.785 101 A CB 1.320 20.294 19.000 -0.043 0.000 1.254 101 A HN 0.745 nan 8.150 nan 0.000 0.453 102 R N 1.519 121.846 120.500 -0.289 0.000 2.534 102 R HA 0.672 5.012 4.340 0.000 0.000 0.301 102 R C -2.072 174.049 176.300 -0.300 0.000 0.961 102 R CA -0.306 55.471 56.100 -0.540 0.000 0.871 102 R CB 1.718 31.465 30.300 -0.921 0.000 1.170 102 R HN 0.496 nan 8.270 nan 0.000 0.446 103 V N 4.655 124.432 119.914 -0.228 0.000 2.588 103 V HA 0.416 4.536 4.120 0.000 0.000 0.304 103 V C -0.678 175.377 176.094 -0.065 0.000 1.042 103 V CA -0.812 61.429 62.300 -0.098 0.000 0.877 103 V CB 2.067 33.879 31.823 -0.018 0.000 0.996 103 V HN 0.519 nan 8.190 nan 0.000 0.425 104 V N 5.313 125.227 119.914 0.000 0.000 2.448 104 V HA 0.562 4.682 4.120 0.000 0.000 0.295 104 V C -0.354 175.789 176.094 0.083 0.000 1.025 104 V CA -0.545 61.769 62.300 0.023 0.000 0.859 104 V CB 1.954 33.778 31.823 0.002 0.000 0.988 104 V HN 0.606 nan 8.190 nan 0.000 0.431 105 V N 3.661 123.608 119.914 0.056 0.000 2.540 105 V HA 0.525 4.645 4.120 0.000 0.000 0.302 105 V C -0.865 175.268 176.094 0.065 0.000 1.035 105 V CA -0.475 61.861 62.300 0.060 0.000 0.873 105 V CB 2.109 33.898 31.823 -0.057 0.000 0.992 105 V HN 0.926 nan 8.190 nan 0.000 0.428 106 D N 4.141 124.587 120.400 0.076 0.000 2.481 106 D HA 0.386 5.026 4.640 0.000 0.000 0.246 106 D C -0.155 176.136 176.300 -0.015 0.000 1.109 106 D CA -0.440 53.566 54.000 0.010 0.000 0.845 106 D CB 1.375 42.229 40.800 0.089 0.000 1.160 106 D HN 0.448 nan 8.370 nan 0.000 0.534 107 I N 3.723 124.251 120.570 -0.069 0.000 2.352 107 I HA 0.000 4.170 4.170 0.000 0.000 0.303 107 I C 1.320 177.451 176.117 0.024 0.000 1.194 107 I CA 0.097 61.385 61.300 -0.020 0.000 1.518 107 I CB -0.147 37.816 38.000 -0.061 0.000 1.489 107 I HN 0.331 nan 8.210 nan 0.000 0.702 108 S N 2.213 117.929 115.700 0.026 0.000 2.506 108 S HA 0.209 4.679 4.470 0.000 0.000 0.219 108 S C 1.629 176.260 174.600 0.051 0.000 1.031 108 S CA 0.342 58.562 58.200 0.033 0.000 0.911 108 S CB 0.823 64.053 63.200 0.050 0.000 0.812 108 S HN 0.773 nan 8.310 nan 0.000 0.497 109 G N 1.700 110.532 108.800 0.053 0.000 2.179 109 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 109 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 109 G C 0.092 175.024 174.900 0.053 0.000 0.977 109 G CA 0.017 45.146 45.100 0.048 0.000 0.641 109 G HN 0.562 nan 8.290 nan 0.000 0.533 110 R N 1.121 121.662 120.500 0.067 0.000 2.247 110 R HA 0.401 4.741 4.340 0.000 0.000 0.329 110 R C -2.795 173.578 176.300 0.121 0.000 1.014 110 R CA -1.802 54.350 56.100 0.085 0.000 0.907 110 R CB 1.340 31.689 30.300 0.081 0.000 1.146 110 R HN 0.103 nan 8.270 nan 0.000 0.499 111 P HA -0.004 nan 4.420 nan 0.000 0.270 111 P C -1.457 175.946 177.300 0.170 0.000 1.242 111 P CA 0.163 63.325 63.100 0.104 0.000 0.768 111 P CB 0.247 31.977 31.700 0.050 0.000 0.820 112 Y N 4.073 124.396 120.300 0.038 0.000 2.376 112 Y HA 0.474 5.024 4.550 0.000 0.000 0.321 112 Y C -1.956 173.962 175.900 0.029 0.000 1.189 112 Y CA -1.144 56.976 58.100 0.034 0.000 1.069 112 Y CB 1.380 39.874 38.460 0.056 0.000 1.292 112 Y HN 0.187 nan 8.280 nan 0.000 0.430 113 L N 5.251 126.323 121.223 -0.252 0.000 2.333 113 L HA 0.699 5.039 4.340 0.000 0.000 0.280 113 L C -0.992 175.744 176.870 -0.223 0.000 1.004 113 L CA -0.140 54.637 54.840 -0.105 0.000 0.820 113 L CB 1.894 43.907 42.059 -0.077 0.000 1.247 113 L HN 0.538 nan 8.230 nan 0.000 0.416 114 S N 5.281 120.896 115.700 -0.142 0.000 2.461 114 S HA 0.488 4.958 4.470 0.000 0.000 0.322 114 S C -1.013 173.543 174.600 -0.073 0.000 1.063 114 S CA -0.396 57.689 58.200 -0.191 0.000 1.120 114 S CB -0.111 62.738 63.200 -0.585 0.000 0.968 114 S HN 0.470 nan 8.310 nan 0.000 0.467 115 F N 6.075 125.942 119.950 -0.138 0.000 2.375 115 F HA 0.531 5.058 4.527 0.000 0.000 0.361 115 F C -0.181 175.578 175.800 -0.068 0.000 1.117 115 F CA -0.651 57.286 58.000 -0.106 0.000 1.037 115 F CB 0.830 39.777 39.000 -0.089 0.000 1.192 115 F HN 0.540 nan 8.300 nan 0.000 0.452 116 N N 6.124 124.576 118.700 -0.413 0.000 2.804 116 N HA 0.517 5.257 4.740 0.000 0.000 0.251 116 N C -1.449 173.857 175.510 -0.341 0.000 1.250 116 N CA -0.255 52.651 53.050 -0.240 0.000 0.820 116 N CB 1.603 40.014 38.487 -0.127 0.000 1.156 116 N HN 0.564 nan 8.380 nan 0.000 0.512 117 A N 0.630 123.249 122.820 -0.336 0.000 2.509 117 A HA 0.423 4.743 4.320 0.000 0.000 0.282 117 A C -0.674 176.894 177.584 -0.027 0.000 1.054 117 A CA -0.580 51.303 52.037 -0.258 0.000 0.820 117 A CB 0.771 19.462 19.000 -0.515 0.000 1.333 117 A HN 0.156 nan 8.150 nan 0.000 0.409 118 S N 3.007 118.710 115.700 0.005 0.000 2.409 118 S HA 0.453 4.923 4.470 0.000 0.000 0.308 118 S C 0.176 174.810 174.600 0.057 0.000 1.080 118 S CA -0.330 57.900 58.200 0.050 0.000 1.081 118 S CB -0.067 63.153 63.200 0.033 0.000 1.009 118 S HN 0.588 nan 8.310 nan 0.000 0.502 119 L N 2.268 123.544 121.223 0.088 0.000 2.417 119 L HA 0.232 4.572 4.340 0.000 0.000 0.268 119 L C 1.372 178.276 176.870 0.057 0.000 1.158 119 L CA -0.397 54.495 54.840 0.087 0.000 0.819 119 L CB 0.741 42.873 42.059 0.121 0.000 1.112 119 L HN 0.552 nan 8.230 nan 0.000 0.458 120 S N 0.491 116.220 115.700 0.049 0.000 2.453 120 S HA 0.042 4.512 4.470 0.000 0.000 0.231 120 S C 0.451 175.062 174.600 0.018 0.000 1.005 120 S CA 0.899 59.118 58.200 0.031 0.000 0.949 120 S CB -0.007 63.211 63.200 0.029 0.000 0.774 120 S HN 0.436 nan 8.310 nan 0.000 0.510 121 K N 0.532 120.941 120.400 0.015 0.000 2.443 121 K HA 0.358 4.678 4.320 0.000 0.000 0.251 121 K C 0.178 176.773 176.600 -0.009 0.000 0.972 121 K CA -0.448 55.838 56.287 -0.001 0.000 0.833 121 K CB 1.311 33.804 32.500 -0.011 0.000 1.317 121 K HN -0.026 nan 8.250 nan 0.000 0.441 122 E N 0.901 121.089 120.200 -0.020 0.000 2.216 122 E HA -0.031 4.319 4.350 0.000 0.000 0.192 122 E C -0.143 176.422 176.600 -0.059 0.000 0.988 122 E CA 0.995 57.374 56.400 -0.034 0.000 0.834 122 E CB 0.405 30.084 29.700 -0.034 0.000 0.772 122 E HN 0.161 nan 8.360 nan 0.000 0.479 123 K N 0.800 121.167 120.400 -0.055 0.000 2.469 123 K HA 0.334 4.654 4.320 0.000 0.000 0.254 123 K C -0.843 175.710 176.600 -0.079 0.000 0.939 123 K CA -0.666 55.577 56.287 -0.072 0.000 0.812 123 K CB 2.955 35.421 32.500 -0.058 0.000 1.301 123 K HN -0.147 nan 8.250 nan 0.000 0.433 124 V N -0.778 119.059 119.914 -0.127 0.000 2.350 124 V HA 0.657 4.777 4.120 0.000 0.000 0.285 124 V C 0.747 176.759 176.094 -0.137 0.000 1.014 124 V CA 0.075 62.260 62.300 -0.193 0.000 0.831 124 V CB 0.235 31.777 31.823 -0.468 0.000 1.000 124 V HN 1.055 nan 8.190 nan 0.000 0.433 125 G N 5.332 114.104 108.800 -0.048 0.000 2.629 125 G HA2 -0.379 3.582 3.960 0.000 0.000 0.313 125 G HA3 -0.379 3.582 3.960 0.000 0.000 0.313 125 G C 0.982 175.886 174.900 0.006 0.000 1.217 125 G CA 1.455 46.554 45.100 -0.001 0.000 0.994 125 G HN 1.991 nan 8.290 nan 0.000 0.549 126 T N -2.046 112.533 114.554 0.041 0.000 3.086 126 T HA 0.474 4.824 4.350 0.000 0.000 0.250 126 T C 0.769 175.504 174.700 0.060 0.000 1.074 126 T CA 0.908 63.033 62.100 0.042 0.000 0.988 126 T CB 0.132 69.034 68.868 0.057 0.000 0.988 126 T HN 0.807 nan 8.240 nan 0.000 0.530 127 F N 3.634 123.517 119.950 -0.111 0.000 2.445 127 F HA 0.349 4.876 4.527 0.000 0.000 0.359 127 F C -0.416 175.296 175.800 -0.147 0.000 1.101 127 F CA -1.621 56.301 58.000 -0.130 0.000 1.177 127 F CB 0.348 39.214 39.000 -0.224 0.000 1.110 127 F HN -0.016 nan 8.300 nan 0.000 0.522 128 D N 4.820 124.844 120.400 -0.627 0.000 2.382 128 D HA -0.013 4.627 4.640 0.000 0.000 0.259 128 D C 1.256 177.180 176.300 -0.626 0.000 1.224 128 D CA 0.340 54.041 54.000 -0.499 0.000 0.894 128 D CB 1.549 42.128 40.800 -0.368 0.000 1.127 128 D HN 0.655 nan 8.370 nan 0.000 0.487 129 T N 2.106 116.500 114.554 -0.267 0.000 2.881 129 T HA -0.176 4.174 4.350 0.000 0.000 0.270 129 T C 1.658 176.327 174.700 -0.051 0.000 1.068 129 T CA 1.147 63.199 62.100 -0.081 0.000 1.131 129 T CB 0.059 68.915 68.868 -0.020 0.000 0.871 129 T HN 0.579 nan 8.240 nan 0.000 0.479 130 E N 0.858 120.990 120.200 -0.114 0.000 2.338 130 E HA -0.064 4.286 4.350 0.000 0.000 0.197 130 E C 1.912 178.432 176.600 -0.133 0.000 1.007 130 E CA 0.697 57.044 56.400 -0.089 0.000 0.849 130 E CB -0.524 29.130 29.700 -0.078 0.000 0.774 130 E HN 0.457 nan 8.360 nan 0.000 0.506 131 L N 0.888 121.979 121.223 -0.221 0.000 2.275 131 L HA -0.124 4.216 4.340 0.000 0.000 0.215 131 L C 2.370 179.249 176.870 0.015 0.000 1.119 131 L CA 0.339 55.051 54.840 -0.213 0.000 0.790 131 L CB -0.215 41.572 42.059 -0.453 0.000 0.919 131 L HN 0.095 nan 8.230 nan 0.000 0.443 132 V N 0.080 120.087 119.914 0.155 0.000 2.255 132 V HA -0.336 3.784 4.120 0.000 0.000 0.247 132 V C 2.481 178.638 176.094 0.105 0.000 1.051 132 V CA 2.211 64.699 62.300 0.314 0.000 1.018 132 V CB -0.466 31.649 31.823 0.486 0.000 0.641 132 V HN 0.518 nan 8.190 nan 0.000 0.445 133 E N -0.228 119.797 120.200 -0.292 0.000 2.118 133 E HA -0.254 4.096 4.350 0.000 0.000 0.195 133 E C 2.195 178.559 176.600 -0.394 0.000 0.992 133 E CA 1.349 57.246 56.400 -0.839 0.000 0.804 133 E CB -0.001 29.047 29.700 -1.088 0.000 0.741 133 E HN 0.582 nan 8.360 nan 0.000 0.458 134 E N 0.115 120.163 120.200 -0.253 0.000 2.110 134 E HA -0.187 4.163 4.350 0.000 0.000 0.193 134 E C 1.815 178.301 176.600 -0.191 0.000 0.988 134 E CA 0.755 57.020 56.400 -0.226 0.000 0.804 134 E CB -0.510 29.006 29.700 -0.306 0.000 0.745 134 E HN 0.355 nan 8.360 nan 0.000 0.458 135 F N 0.787 120.564 119.950 -0.288 0.000 2.075 135 F HA -0.200 4.328 4.527 0.000 0.000 0.297 135 F C 2.046 177.561 175.800 -0.476 0.000 1.113 135 F CA 1.273 59.053 58.000 -0.367 0.000 1.218 135 F CB -0.361 38.403 39.000 -0.393 0.000 0.984 135 F HN -0.122 nan 8.300 nan 0.000 0.472 136 F N 0.589 120.363 119.950 -0.293 0.000 2.171 136 F HA -0.095 4.432 4.527 0.000 0.000 0.300 136 F C 2.667 178.223 175.800 -0.406 0.000 1.090 136 F CA 1.697 59.423 58.000 -0.456 0.000 1.293 136 F CB -0.970 37.841 39.000 -0.316 0.000 1.013 136 F HN -0.101 nan 8.300 nan 0.000 0.486 137 R N 0.667 121.056 120.500 -0.185 0.000 2.083 137 R HA -0.177 4.163 4.340 0.000 0.000 0.237 137 R C 2.313 178.487 176.300 -0.210 0.000 1.137 137 R CA 1.570 57.560 56.100 -0.182 0.000 0.951 137 R CB -0.577 29.612 30.300 -0.185 0.000 0.851 137 R HN 0.214 nan 8.270 nan 0.000 0.434 138 A N 0.051 122.700 122.820 -0.284 0.000 1.877 138 A HA -0.103 4.217 4.320 0.000 0.000 0.216 138 A C 2.291 179.685 177.584 -0.315 0.000 1.186 138 A CA 1.748 53.616 52.037 -0.281 0.000 0.620 138 A CB -0.630 18.184 19.000 -0.309 0.000 0.822 138 A HN 0.231 nan 8.150 nan 0.000 0.443 139 V N -0.535 119.087 119.914 -0.487 0.000 2.270 139 V HA -0.211 3.909 4.120 0.000 0.000 0.245 139 V C 2.576 178.571 176.094 -0.165 0.000 1.043 139 V CA 1.964 64.023 62.300 -0.401 0.000 1.014 139 V CB -0.874 30.584 31.823 -0.607 0.000 0.645 139 V HN 0.353 nan 8.190 nan 0.000 0.447 140 V N -0.054 119.787 119.914 -0.122 0.000 2.295 140 V HA -0.225 3.895 4.120 0.000 0.000 0.246 140 V C 2.328 178.420 176.094 -0.004 0.000 1.049 140 V CA 1.750 64.057 62.300 0.012 0.000 1.024 140 V CB -0.520 31.330 31.823 0.044 0.000 0.648 140 V HN 0.378 nan 8.190 nan 0.000 0.447 141 I N 0.513 121.052 120.570 -0.053 0.000 2.315 141 I HA -0.149 4.021 4.170 0.000 0.000 0.248 141 I C 2.177 178.273 176.117 -0.035 0.000 1.117 141 I CA 1.465 62.741 61.300 -0.040 0.000 1.404 141 I CB -1.407 36.553 38.000 -0.066 0.000 1.071 141 I HN 0.414 nan 8.210 nan 0.000 0.419 142 N N 0.889 119.553 118.700 -0.060 0.000 2.409 142 N HA 0.010 4.750 4.740 0.000 0.000 0.179 142 N C 1.682 177.169 175.510 -0.039 0.000 1.032 142 N CA 1.042 54.060 53.050 -0.053 0.000 0.898 142 N CB 0.288 38.730 38.487 -0.075 0.000 0.971 142 N HN 0.282 nan 8.380 nan 0.000 0.441 143 A N 0.827 123.629 122.820 -0.030 0.000 2.218 143 A HA 0.085 4.405 4.320 0.000 0.000 0.209 143 A C 0.541 178.122 177.584 -0.005 0.000 1.168 143 A CA -0.040 51.987 52.037 -0.018 0.000 0.804 143 A CB -0.061 18.944 19.000 0.009 0.000 0.834 143 A HN 0.243 nan 8.150 nan 0.000 0.482 144 R N -1.351 119.155 120.500 0.010 0.000 3.336 144 R HA -0.149 4.191 4.340 0.000 0.000 0.260 144 R C -1.055 175.273 176.300 0.047 0.000 1.032 144 R CA 0.622 56.739 56.100 0.028 0.000 0.693 144 R CB -2.493 27.818 30.300 0.019 0.000 1.134 144 R HN 0.501 nan 8.270 nan 0.000 0.433 145 L N -0.137 121.128 121.223 0.070 0.000 2.344 145 L HA 0.439 4.779 4.340 0.000 0.000 0.272 145 L C 0.821 177.777 176.870 0.145 0.000 1.035 145 L CA -0.724 54.175 54.840 0.099 0.000 0.807 145 L CB 1.796 43.936 42.059 0.135 0.000 1.237 145 L HN -0.064 nan 8.230 nan 0.000 0.442 146 T N 0.707 115.356 114.554 0.159 0.000 2.743 146 T HA 0.414 4.764 4.350 0.000 0.000 0.292 146 T C -0.002 174.853 174.700 0.258 0.000 0.972 146 T CA -0.378 61.860 62.100 0.230 0.000 0.967 146 T CB 0.921 69.903 68.868 0.189 0.000 0.926 146 T HN 0.707 nan 8.240 nan 0.000 0.459 147 T N 2.351 117.090 114.554 0.309 0.000 2.886 147 T HA 0.409 4.760 4.350 0.000 0.000 0.292 147 T C -1.214 173.670 174.700 0.306 0.000 1.012 147 T CA -0.800 61.486 62.100 0.310 0.000 0.982 147 T CB 1.057 70.118 68.868 0.322 0.000 1.018 147 T HN 0.641 nan 8.240 nan 0.000 0.451 148 H N 3.905 123.033 119.070 0.097 0.000 2.511 148 H HA 0.469 5.025 4.556 0.000 0.000 0.328 148 H C -0.431 174.876 175.328 -0.036 0.000 1.044 148 H CA -0.670 55.406 56.048 0.046 0.000 1.212 148 H CB 1.433 31.214 29.762 0.031 0.000 1.428 148 H HN 0.518 nan 8.280 nan 0.000 0.483 149 I N 3.662 124.199 120.570 -0.054 0.000 2.378 149 I HA 0.155 4.325 4.170 0.000 0.000 0.291 149 I C -0.337 175.611 176.117 -0.281 0.000 0.992 149 I CA -0.350 60.819 61.300 -0.218 0.000 1.154 149 I CB 1.592 39.356 38.000 -0.393 0.000 1.315 149 I HN 0.484 nan 8.210 nan 0.000 0.448 150 D N 7.378 127.634 120.400 -0.239 0.000 2.620 150 D HA 0.317 4.957 4.640 0.000 0.000 0.252 150 D C -0.657 175.534 176.300 -0.182 0.000 1.207 150 D CA -0.336 53.547 54.000 -0.196 0.000 0.884 150 D CB 2.978 43.708 40.800 -0.117 0.000 1.262 150 D HN 0.318 nan 8.370 nan 0.000 0.552 151 L N 4.202 125.320 121.223 -0.175 0.000 2.342 151 L HA 0.257 4.597 4.340 0.000 0.000 0.285 151 L C 1.710 178.554 176.870 -0.045 0.000 1.095 151 L CA -0.280 54.501 54.840 -0.097 0.000 0.843 151 L CB 0.775 42.783 42.059 -0.084 0.000 1.201 151 L HN 0.415 nan 8.230 nan 0.000 0.445 152 I N 3.496 124.061 120.570 -0.009 0.000 2.286 152 I HA -0.102 4.068 4.170 0.000 0.000 0.245 152 I C 1.007 177.143 176.117 0.033 0.000 1.104 152 I CA 0.948 62.265 61.300 0.029 0.000 1.397 152 I CB -0.088 37.963 38.000 0.085 0.000 1.072 152 I HN 0.661 nan 8.210 nan 0.000 0.417 153 R N 0.003 120.527 120.500 0.039 0.000 2.739 153 R HA 0.679 5.019 4.340 0.000 0.000 0.271 153 R C -0.677 175.652 176.300 0.048 0.000 1.010 153 R CA -0.713 55.411 56.100 0.040 0.000 0.897 153 R CB 1.605 31.931 30.300 0.043 0.000 1.236 153 R HN -0.037 nan 8.270 nan 0.000 0.466 154 G N -1.205 107.626 108.800 0.051 0.000 3.085 154 G HA2 0.666 4.626 3.960 0.000 0.000 0.264 154 G HA3 0.666 4.626 3.960 0.000 0.000 0.264 154 G C -0.105 174.839 174.900 0.072 0.000 1.206 154 G CA -0.277 44.864 45.100 0.070 0.000 0.809 154 G HN 0.982 nan 8.290 nan 0.000 0.592 155 G N -0.778 108.066 108.800 0.073 0.000 4.373 155 G HA2 -0.024 3.936 3.960 0.000 0.000 0.195 155 G HA3 -0.024 3.936 3.960 0.000 0.000 0.195 155 G C -0.074 174.850 174.900 0.040 0.000 1.377 155 G CA 0.415 45.550 45.100 0.058 0.000 0.858 155 G HN 0.814 nan 8.290 nan 0.000 0.307 156 N N 1.208 119.934 118.700 0.044 0.000 2.408 156 N HA 0.393 5.133 4.740 0.000 0.000 0.280 156 N C 1.016 176.531 175.510 0.008 0.000 1.002 156 N CA 0.400 53.420 53.050 -0.050 0.000 0.907 156 N CB 1.806 40.121 38.487 -0.287 0.000 1.161 156 N HN 0.089 nan 8.380 nan 0.000 0.488 157 T N 1.954 116.517 114.554 0.016 0.000 2.821 157 T HA -0.135 4.215 4.350 0.000 0.000 0.267 157 T C 1.447 176.223 174.700 0.126 0.000 1.046 157 T CA 1.249 63.388 62.100 0.064 0.000 1.139 157 T CB -0.372 68.512 68.868 0.027 0.000 0.871 157 T HN 0.682 nan 8.240 nan 0.000 0.454 158 H N 0.335 119.414 119.070 0.014 0.000 2.353 158 H HA -0.078 4.478 4.556 0.000 0.000 0.300 158 H C 2.218 177.694 175.328 0.246 0.000 1.090 158 H CA 1.782 57.909 56.048 0.131 0.000 1.327 158 H CB -0.079 29.720 29.762 0.061 0.000 1.383 158 H HN 0.589 nan 8.280 nan 0.000 0.508 159 H N -0.304 118.945 119.070 0.299 0.000 2.353 159 H HA -0.116 4.440 4.556 0.000 0.000 0.300 159 H C 2.188 177.622 175.328 0.177 0.000 1.090 159 H CA 1.020 57.196 56.048 0.213 0.000 1.327 159 H CB 0.159 30.003 29.762 0.137 0.000 1.383 159 H HN 0.549 nan 8.280 nan 0.000 0.508 160 E N 0.754 121.125 120.200 0.286 0.000 2.038 160 E HA -0.181 4.169 4.350 0.000 0.000 0.195 160 E C 2.209 178.946 176.600 0.228 0.000 1.000 160 E CA 1.422 57.942 56.400 0.200 0.000 0.803 160 E CB -0.028 29.763 29.700 0.152 0.000 0.750 160 E HN 0.480 nan 8.360 nan 0.000 0.448 161 I N 0.684 121.428 120.570 0.291 0.000 2.202 161 I HA -0.234 3.936 4.170 0.000 0.000 0.242 161 I C 2.654 179.049 176.117 0.463 0.000 1.091 161 I CA 1.113 62.664 61.300 0.418 0.000 1.368 161 I CB -0.250 38.042 38.000 0.487 0.000 1.058 161 I HN 0.125 nan 8.210 nan 0.000 0.410 162 E N 1.577 121.973 120.200 0.326 0.000 2.058 162 E HA -0.261 4.089 4.350 0.000 0.000 0.194 162 E C 2.254 179.003 176.600 0.247 0.000 0.997 162 E CA 1.660 58.216 56.400 0.259 0.000 0.801 162 E CB -0.088 29.766 29.700 0.257 0.000 0.746 162 E HN 0.445 nan 8.360 nan 0.000 0.450 163 A N 0.747 123.689 122.820 0.202 0.000 1.908 163 A HA -0.183 4.137 4.320 0.000 0.000 0.218 163 A C 2.228 179.883 177.584 0.118 0.000 1.181 163 A CA 1.602 53.715 52.037 0.127 0.000 0.627 163 A CB -0.714 18.346 19.000 0.100 0.000 0.818 163 A HN 0.386 nan 8.150 nan 0.000 0.445 164 I N -2.075 118.578 120.570 0.138 0.000 2.179 164 I HA -0.255 3.915 4.170 0.000 0.000 0.242 164 I C 2.304 178.488 176.117 0.112 0.000 1.088 164 I CA 1.462 62.781 61.300 0.033 0.000 1.357 164 I CB -0.352 37.628 38.000 -0.033 0.000 1.051 164 I HN 0.323 nan 8.210 nan 0.000 0.409 165 F N 1.202 121.302 119.950 0.251 0.000 2.134 165 F HA -0.196 4.331 4.527 0.000 0.000 0.299 165 F C 2.488 178.469 175.800 0.301 0.000 1.097 165 F CA 1.573 59.820 58.000 0.411 0.000 1.264 165 F CB -0.321 38.864 39.000 0.309 0.000 1.001 165 F HN -0.116 nan 8.300 nan 0.000 0.479 166 K N -0.101 120.468 120.400 0.282 0.000 2.026 166 K HA -0.153 4.167 4.320 0.000 0.000 0.208 166 K C 2.324 178.934 176.600 0.017 0.000 1.048 166 K CA 1.280 57.548 56.287 -0.032 0.000 0.929 166 K CB -0.557 31.787 32.500 -0.262 0.000 0.713 166 K HN 0.228 nan 8.250 nan 0.000 0.439 167 A N 1.244 124.099 122.820 0.059 0.000 1.877 167 A HA -0.189 4.131 4.320 0.000 0.000 0.216 167 A C 2.045 179.673 177.584 0.075 0.000 1.186 167 A CA 1.329 53.387 52.037 0.035 0.000 0.620 167 A CB -0.776 18.217 19.000 -0.011 0.000 0.822 167 A HN 0.374 nan 8.150 nan 0.000 0.443 168 F N 1.448 121.401 119.950 0.006 0.000 2.095 168 F HA -0.175 4.352 4.527 0.000 0.000 0.298 168 F C 2.520 178.416 175.800 0.160 0.000 1.104 168 F CA 1.988 60.021 58.000 0.055 0.000 1.232 168 F CB -0.366 38.670 39.000 0.060 0.000 0.987 168 F HN 0.197 nan 8.300 nan 0.000 0.475 169 S N 0.193 116.055 115.700 0.269 0.000 2.368 169 S HA -0.174 4.296 4.470 0.000 0.000 0.225 169 S C 2.039 176.587 174.600 -0.086 0.000 1.030 169 S CA 1.320 59.592 58.200 0.120 0.000 0.999 169 S CB -0.365 62.993 63.200 0.262 0.000 0.844 169 S HN 0.357 nan 8.310 nan 0.000 0.459 170 R N 0.919 121.409 120.500 -0.016 0.000 2.066 170 R HA 0.024 4.364 4.340 0.000 0.000 0.232 170 R C 2.529 178.778 176.300 -0.086 0.000 1.131 170 R CA 1.201 57.282 56.100 -0.031 0.000 0.955 170 R CB -0.461 29.852 30.300 0.020 0.000 0.851 170 R HN 0.396 nan 8.270 nan 0.000 0.432 171 A N 0.717 123.470 122.820 -0.113 0.000 1.933 171 A HA -0.173 4.147 4.320 0.000 0.000 0.218 171 A C 1.993 179.457 177.584 -0.200 0.000 1.175 171 A CA 1.171 53.130 52.037 -0.130 0.000 0.628 171 A CB -0.523 18.405 19.000 -0.120 0.000 0.814 171 A HN 0.309 nan 8.150 nan 0.000 0.444 172 L N 0.077 121.086 121.223 -0.357 0.000 2.017 172 L HA -0.001 4.339 4.340 0.000 0.000 0.208 172 L C 2.424 179.171 176.870 -0.205 0.000 1.073 172 L CA 2.321 56.954 54.840 -0.346 0.000 0.745 172 L CB -1.114 40.651 42.059 -0.490 0.000 0.894 172 L HN 0.299 nan 8.230 nan 0.000 0.432 173 G N -0.110 108.577 108.800 -0.188 0.000 2.446 173 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 173 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 173 G C 1.643 176.487 174.900 -0.093 0.000 1.168 173 G CA 1.339 46.354 45.100 -0.142 0.000 0.771 173 G HN 0.485 nan 8.290 nan 0.000 0.551 174 I N 1.430 121.956 120.570 -0.073 0.000 2.163 174 I HA -0.227 3.943 4.170 0.000 0.000 0.243 174 I C 3.305 179.417 176.117 -0.008 0.000 1.085 174 I CA 1.172 62.454 61.300 -0.029 0.000 1.347 174 I CB -0.264 37.729 38.000 -0.011 0.000 1.044 174 I HN 0.252 nan 8.210 nan 0.000 0.408 175 A N 0.460 123.261 122.820 -0.031 0.000 1.972 175 A HA -0.127 4.193 4.320 0.000 0.000 0.219 175 A C 2.228 179.807 177.584 -0.007 0.000 1.169 175 A CA 1.373 53.405 52.037 -0.009 0.000 0.635 175 A CB -0.733 18.231 19.000 -0.060 0.000 0.810 175 A HN 0.436 nan 8.150 nan 0.000 0.446 176 L N -0.097 121.075 121.223 -0.085 0.000 2.492 176 L HA 0.000 4.340 4.340 0.000 0.000 0.223 176 L C 0.400 177.260 176.870 -0.016 0.000 1.132 176 L CA -0.039 54.716 54.840 -0.141 0.000 0.850 176 L CB -0.422 41.537 42.059 -0.166 0.000 0.966 176 L HN 0.150 nan 8.230 nan 0.000 0.454 177 T N 1.795 116.366 114.554 0.029 0.000 2.831 177 T HA 0.190 4.540 4.350 0.000 0.000 0.291 177 T C 0.603 175.374 174.700 0.118 0.000 0.981 177 T CA -0.269 61.863 62.100 0.053 0.000 1.174 177 T CB 0.689 69.579 68.868 0.037 0.000 0.929 177 T HN 0.287 nan 8.240 nan 0.000 0.532 178 A N 4.649 127.533 122.820 0.106 0.000 2.498 178 A HA 0.423 4.743 4.320 0.000 0.000 0.239 178 A C 0.997 178.652 177.584 0.118 0.000 1.068 178 A CA -0.164 51.958 52.037 0.141 0.000 0.766 178 A CB 0.073 19.138 19.000 0.109 0.000 1.003 178 A HN 0.789 nan 8.150 nan 0.000 0.497 179 T N 0.000 114.636 114.554 0.137 0.000 3.816 179 T HA 0.000 4.350 4.350 0.000 0.000 0.228 179 T CA 0.000 62.145 62.100 0.076 0.000 1.349 179 T CB 0.000 68.892 68.868 0.040 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658