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 1tq0_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.152 176.117 0.059 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.238 125.198 119.914 0.076 0.000 2.612 17 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 17 V C 0.695 176.840 176.094 0.086 0.000 1.046 17 V CA -0.415 61.929 62.300 0.073 0.000 0.946 17 V CB 1.550 33.417 31.823 0.074 0.000 1.003 17 V HN 0.889 nan 8.190 nan 0.000 0.459 18 E N 0.666 120.909 120.200 0.071 0.000 2.971 18 E HA -0.217 4.133 4.350 -0.000 0.000 0.271 18 E C 0.738 177.386 176.600 0.080 0.000 1.053 18 E CA 1.104 57.547 56.400 0.073 0.000 0.817 18 E CB -1.434 28.319 29.700 0.088 0.000 1.410 18 E HN 1.009 nan 8.360 nan 0.000 0.445 19 G N -0.011 108.832 108.800 0.070 0.000 2.582 19 G HA2 0.573 4.533 3.960 -0.000 0.000 0.232 19 G HA3 0.573 4.533 3.960 -0.000 0.000 0.232 19 G C 0.093 175.019 174.900 0.044 0.000 1.458 19 G CA 0.491 45.630 45.100 0.064 0.000 1.062 19 G HN 0.355 nan 8.290 nan 0.000 0.566 20 S N -1.527 114.190 115.700 0.028 0.000 2.625 20 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 20 S C -1.802 172.800 174.600 0.004 0.000 1.161 20 S CA -0.945 57.267 58.200 0.021 0.000 0.820 20 S CB 1.905 65.122 63.200 0.028 0.000 1.137 20 S HN 0.431 nan 8.310 nan 0.000 0.470 21 D N 1.308 121.716 120.400 0.012 0.000 2.389 21 D HA 0.513 5.153 4.640 -0.000 0.000 0.247 21 D C 0.384 176.698 176.300 0.024 0.000 1.128 21 D CA 0.217 54.224 54.000 0.011 0.000 0.884 21 D CB 1.269 42.096 40.800 0.045 0.000 1.194 21 D HN 0.800 nan 8.370 nan 0.000 0.441 22 A N 2.674 125.503 122.820 0.016 0.000 2.332 22 A HA 0.222 4.542 4.320 -0.000 0.000 0.258 22 A C 0.380 178.026 177.584 0.103 0.000 1.087 22 A CA -0.413 51.637 52.037 0.021 0.000 0.802 22 A CB 0.428 19.402 19.000 -0.043 0.000 1.042 22 A HN 0.520 nan 8.150 nan 0.000 0.489 23 E N 0.686 120.899 120.200 0.021 0.000 2.343 23 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 23 E C -0.267 176.304 176.600 -0.048 0.000 1.047 23 E CA -0.602 55.791 56.400 -0.011 0.000 0.874 23 E CB 0.706 30.387 29.700 -0.033 0.000 1.033 23 E HN 0.454 nan 8.360 nan 0.000 0.409 24 I N 2.201 122.687 120.570 -0.141 0.000 2.752 24 I HA -0.069 4.101 4.170 -0.000 0.000 0.289 24 I C 1.569 177.655 176.117 -0.051 0.000 1.197 24 I CA 1.177 62.374 61.300 -0.171 0.000 1.432 24 I CB -0.466 37.413 38.000 -0.202 0.000 1.359 24 I HN 0.958 nan 8.210 nan 0.000 0.571 25 G N 5.345 114.138 108.800 -0.011 0.000 2.184 25 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 25 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 25 G C 1.021 175.779 174.900 -0.236 0.000 0.975 25 G CA 0.659 45.708 45.100 -0.085 0.000 0.642 25 G HN 0.633 nan 8.290 nan 0.000 0.536 26 M N 0.127 119.595 119.600 -0.221 0.000 2.213 26 M HA 0.166 4.646 4.480 -0.000 0.000 0.263 26 M C 1.462 177.432 176.300 -0.549 0.000 1.062 26 M CA 2.112 57.230 55.300 -0.304 0.000 1.105 26 M CB 0.173 32.652 32.600 -0.203 0.000 1.385 26 M HN 0.354 nan 8.290 nan 0.000 0.417 27 S N 0.361 115.702 115.700 -0.599 0.000 2.128 27 S HA 0.325 4.795 4.470 -0.000 0.000 0.157 27 S C -1.879 172.091 174.600 -1.051 0.000 1.650 27 S CA -1.365 56.239 58.200 -0.993 0.000 1.269 27 S CB 0.504 63.373 63.200 -0.551 0.000 1.227 27 S HN 0.245 nan 8.310 nan 0.000 0.405 28 P HA -0.049 nan 4.420 nan 0.000 0.226 28 P C 0.721 177.767 177.300 -0.423 0.000 1.146 28 P CA 0.760 63.509 63.100 -0.585 0.000 0.773 28 P CB -0.295 31.147 31.700 -0.430 0.000 0.772 29 W N -0.722 120.552 121.300 -0.043 0.000 3.256 29 W HA 0.381 5.041 4.660 -0.000 0.000 0.269 29 W C 0.649 177.181 176.519 0.022 0.000 1.310 29 W CA -0.704 56.626 57.345 -0.025 0.000 1.673 29 W CB -1.533 27.904 29.460 -0.038 0.000 1.115 29 W HN -0.137 nan 8.180 nan 0.000 0.686 30 Q N 2.198 121.977 119.800 -0.036 0.000 2.289 30 Q HA 0.322 4.662 4.340 -0.000 0.000 0.273 30 Q C -0.720 175.399 176.000 0.198 0.000 1.029 30 Q CA 0.191 56.048 55.803 0.091 0.000 0.896 30 Q CB 0.906 29.608 28.738 -0.059 0.000 1.182 30 Q HN 0.116 nan 8.270 nan 0.000 0.385 31 V N 5.221 125.291 119.914 0.260 0.000 2.864 31 V HA 0.485 4.605 4.120 -0.000 0.000 0.314 31 V C -0.450 175.856 176.094 0.354 0.000 1.073 31 V CA -0.936 61.525 62.300 0.267 0.000 0.956 31 V CB 2.042 33.987 31.823 0.203 0.000 1.023 31 V HN 0.925 nan 8.190 nan 0.000 0.435 32 M N 3.975 123.721 119.600 0.244 0.000 2.125 32 M HA 0.513 4.993 4.480 -0.000 0.000 0.321 32 M C -1.598 174.790 176.300 0.146 0.000 0.983 32 M CA -0.903 54.502 55.300 0.176 0.000 0.934 32 M CB 1.183 33.676 32.600 -0.178 0.000 1.542 32 M HN 0.560 nan 8.290 nan 0.000 0.424 33 L N 6.036 127.364 121.223 0.174 0.000 2.369 33 L HA 0.343 4.683 4.340 -0.000 0.000 0.279 33 L C -1.605 175.384 176.870 0.198 0.000 1.108 33 L CA 0.804 55.734 54.840 0.150 0.000 0.852 33 L CB 0.133 42.258 42.059 0.110 0.000 1.169 33 L HN 0.626 nan 8.230 nan 0.000 0.452 34 F N 5.013 124.959 119.950 -0.007 0.000 2.493 34 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 34 F C 0.538 176.326 175.800 -0.019 0.000 1.126 34 F CA -0.771 57.214 58.000 -0.025 0.000 0.937 34 F CB 0.973 39.949 39.000 -0.040 0.000 1.146 34 F HN 0.517 nan 8.300 nan 0.000 0.442 35 R N 1.954 122.155 120.500 -0.499 0.000 2.745 35 R HA 0.265 4.605 4.340 -0.000 0.000 0.251 35 R C -0.249 175.776 176.300 -0.458 0.000 1.257 35 R CA -0.365 55.507 56.100 -0.380 0.000 1.102 35 R CB 0.880 30.981 30.300 -0.333 0.000 1.151 35 R HN 0.604 nan 8.270 nan 0.000 0.571 36 S N 1.271 116.903 115.700 -0.113 0.000 2.443 36 S HA 0.181 4.651 4.470 -0.000 0.000 0.284 36 S C -1.963 172.581 174.600 -0.094 0.000 1.206 36 S CA -1.448 56.696 58.200 -0.093 0.000 1.074 36 S CB 0.129 63.296 63.200 -0.055 0.000 0.963 36 S HN 0.322 nan 8.310 nan 0.000 0.501 37 P HA 0.081 nan 4.420 nan 0.000 0.270 37 P C -0.680 176.497 177.300 -0.205 0.000 1.221 37 P CA -0.085 62.943 63.100 -0.120 0.000 0.788 37 P CB 0.281 31.918 31.700 -0.106 0.000 0.904 38 Q N 1.562 121.248 119.800 -0.190 0.000 2.503 38 Q HA 0.198 4.538 4.340 -0.000 0.000 0.227 38 Q C -0.058 175.727 176.000 -0.358 0.000 1.109 38 Q CA -0.160 55.461 55.803 -0.305 0.000 0.922 38 Q CB 0.408 29.129 28.738 -0.029 0.000 1.249 38 Q HN 0.492 nan 8.270 nan 0.000 0.530 39 E N 1.587 121.393 120.200 -0.658 0.000 2.449 39 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 39 E C -1.310 175.038 176.600 -0.420 0.000 0.992 39 E CA -1.055 55.125 56.400 -0.367 0.000 0.807 39 E CB 1.267 30.853 29.700 -0.189 0.000 1.350 39 E HN 0.279 nan 8.360 nan 0.000 0.462 40 L N 2.678 123.870 121.223 -0.051 0.000 2.283 40 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 40 L C -0.077 176.811 176.870 0.031 0.000 1.073 40 L CA -0.387 54.504 54.840 0.084 0.000 0.822 40 L CB 0.296 42.434 42.059 0.131 0.000 1.186 40 L HN 0.743 nan 8.230 nan 0.000 0.436 41 L N 4.364 125.600 121.223 0.022 0.000 2.013 41 L HA 0.072 4.412 4.340 -0.000 0.000 0.204 41 L C 0.583 177.482 176.870 0.048 0.000 1.081 41 L CA 0.799 55.646 54.840 0.011 0.000 0.751 41 L CB -0.043 42.011 42.059 -0.008 0.000 0.901 41 L HN 0.652 nan 8.230 nan 0.000 0.440 42 c N -2.663 115.986 118.600 0.080 0.000 3.275 42 c HA 0.686 5.256 4.570 -0.000 0.000 0.373 42 c C 0.457 174.652 174.090 0.174 0.000 1.934 42 c CA -0.730 55.656 56.329 0.096 0.000 1.228 42 c CB 0.866 43.391 42.510 0.025 0.000 2.317 42 c HN 0.482 nan 8.230 nan 0.000 0.437 43 G N -0.449 108.453 108.800 0.171 0.000 2.705 43 G HA2 0.895 4.855 3.960 -0.000 0.000 0.299 43 G HA3 0.895 4.855 3.960 -0.000 0.000 0.299 43 G C -0.899 174.113 174.900 0.186 0.000 1.315 43 G CA 0.294 45.530 45.100 0.226 0.000 1.045 43 G HN 1.643 nan 8.290 nan 0.000 0.517 44 A N -1.322 121.621 122.820 0.206 0.000 2.456 44 A HA 0.807 5.127 4.320 -0.000 0.000 0.294 44 A C -0.581 177.132 177.584 0.215 0.000 1.057 44 A CA 0.237 52.389 52.037 0.192 0.000 0.623 44 A CB 0.822 19.929 19.000 0.177 0.000 1.338 44 A HN 2.227 nan 8.150 nan 0.000 0.464 45 S N -0.675 115.153 115.700 0.214 0.000 2.541 45 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 45 S C -1.351 173.381 174.600 0.220 0.000 1.133 45 S CA -0.551 57.793 58.200 0.241 0.000 0.876 45 S CB 1.410 64.747 63.200 0.228 0.000 1.105 45 S HN 1.859 nan 8.310 nan 0.000 0.470 46 L N 3.557 124.922 121.223 0.236 0.000 2.278 46 L HA 0.541 4.880 4.340 -0.000 0.000 0.287 46 L C 0.697 177.660 176.870 0.155 0.000 1.072 46 L CA -0.370 54.586 54.840 0.194 0.000 0.819 46 L CB 0.438 42.596 42.059 0.165 0.000 1.176 46 L HN 0.870 nan 8.230 nan 0.000 0.435 47 I N 0.727 121.387 120.570 0.151 0.000 3.708 47 I HA 0.357 4.527 4.170 -0.000 0.000 0.302 47 I C 0.674 176.848 176.117 0.096 0.000 1.255 47 I CA 0.084 61.441 61.300 0.094 0.000 1.362 47 I CB 0.361 38.419 38.000 0.096 0.000 1.100 47 I HN 0.569 nan 8.210 nan 0.000 0.434 48 S N 1.028 116.838 115.700 0.184 0.000 2.705 48 S HA 0.253 4.723 4.470 -0.000 0.000 0.280 48 S C -0.356 174.465 174.600 0.369 0.000 1.174 48 S CA 0.053 58.404 58.200 0.252 0.000 0.823 48 S CB 1.462 64.825 63.200 0.272 0.000 1.162 48 S HN 0.416 nan 8.310 nan 0.000 0.487 49 D N 0.319 120.987 120.400 0.446 0.000 2.347 49 D HA 0.096 4.736 4.640 -0.000 0.000 0.215 49 D C 1.316 177.748 176.300 0.220 0.000 0.976 49 D CA 0.606 54.832 54.000 0.376 0.000 0.884 49 D CB 0.054 40.846 40.800 -0.012 0.000 0.915 49 D HN 0.396 nan 8.370 nan 0.000 0.526 50 R N -2.045 118.609 120.500 0.257 0.000 2.469 50 R HA 0.255 4.595 4.340 -0.000 0.000 0.250 50 R C -0.816 175.485 176.300 0.001 0.000 0.909 50 R CA -0.336 55.851 56.100 0.145 0.000 1.050 50 R CB 0.627 31.059 30.300 0.220 0.000 1.256 50 R HN 0.066 nan 8.270 nan 0.000 0.550 51 W N 0.210 121.580 121.300 0.116 0.000 2.739 51 W HA 0.474 5.133 4.660 -0.000 0.000 0.331 51 W C -0.835 175.743 176.519 0.098 0.000 1.049 51 W CA -0.580 56.822 57.345 0.094 0.000 1.234 51 W CB 1.638 31.132 29.460 0.057 0.000 1.404 51 W HN -0.367 nan 8.180 nan 0.000 0.477 52 V N 4.791 124.873 119.914 0.279 0.000 2.513 52 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 52 V C -0.656 175.592 176.094 0.256 0.000 1.035 52 V CA -1.055 61.382 62.300 0.229 0.000 0.889 52 V CB 1.456 33.374 31.823 0.158 0.000 0.988 52 V HN 0.383 nan 8.190 nan 0.000 0.440 53 L N 3.702 125.062 121.223 0.228 0.000 2.334 53 L HA 0.944 5.284 4.340 -0.000 0.000 0.272 53 L C -0.120 176.871 176.870 0.201 0.000 1.020 53 L CA 0.689 55.664 54.840 0.225 0.000 0.812 53 L CB 2.158 44.340 42.059 0.204 0.000 1.264 53 L HN 0.892 nan 8.230 nan 0.000 0.439 54 T N 2.097 116.770 114.554 0.198 0.000 2.686 54 T HA 0.687 5.037 4.350 -0.000 0.000 0.308 54 T C -1.513 173.262 174.700 0.124 0.000 1.667 54 T CA -0.047 62.143 62.100 0.151 0.000 0.987 54 T CB 0.686 69.625 68.868 0.119 0.000 1.652 54 T HN 0.960 nan 8.240 nan 0.000 0.496 55 A N 1.078 123.935 122.820 0.061 0.000 2.371 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.257 55 A C 1.598 179.127 177.584 -0.090 0.000 1.089 55 A CA 0.423 52.468 52.037 0.014 0.000 0.794 55 A CB 0.081 19.088 19.000 0.012 0.000 1.029 55 A HN 1.358 nan 8.150 nan 0.000 0.488 56 A N 1.256 123.973 122.820 -0.173 0.000 1.873 56 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 56 A C 1.720 179.115 177.584 -0.315 0.000 1.186 56 A CA 1.620 53.420 52.037 -0.394 0.000 0.616 56 A CB -1.058 17.323 19.000 -1.031 0.000 0.823 56 A HN 1.153 nan 8.150 nan 0.000 0.442 57 H N -1.441 117.507 119.070 -0.203 0.000 2.571 57 H HA 0.003 4.559 4.556 -0.000 0.000 0.283 57 H C 1.188 176.526 175.328 0.017 0.000 1.075 57 H CA 1.008 57.081 56.048 0.041 0.000 1.191 57 H CB -0.734 29.123 29.762 0.159 0.000 1.309 57 H HN 0.395 nan 8.280 nan 0.000 0.628 58 c N 0.456 118.871 118.600 -0.309 0.000 2.609 58 c HA 0.311 4.881 4.570 -0.000 0.000 0.305 58 c C 1.413 175.446 174.090 -0.096 0.000 1.319 58 c CA -0.377 55.808 56.329 -0.240 0.000 1.793 58 c CB -0.034 42.347 42.510 -0.215 0.000 2.260 58 c HN 0.393 nan 8.230 nan 0.000 0.535 59 L N -0.014 121.169 121.223 -0.068 0.000 2.376 59 L HA 0.414 4.754 4.340 -0.000 0.000 0.267 59 L C 0.670 177.526 176.870 -0.022 0.000 1.035 59 L CA -0.034 54.788 54.840 -0.030 0.000 0.800 59 L CB 0.481 42.537 42.059 -0.006 0.000 1.290 59 L HN -0.007 nan 8.230 nan 0.000 0.462 60 T N -1.247 113.291 114.554 -0.026 0.000 2.770 60 T HA 0.081 4.431 4.350 -0.000 0.000 0.281 60 T C 0.658 175.342 174.700 -0.027 0.000 0.981 60 T CA -0.248 61.836 62.100 -0.027 0.000 0.955 60 T CB 0.734 69.585 68.868 -0.029 0.000 1.060 60 T HN 0.605 nan 8.240 nan 0.000 0.531 61 E N 1.035 121.214 120.200 -0.034 0.000 2.485 61 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 61 E C 1.084 177.667 176.600 -0.028 0.000 1.098 61 E CA 0.161 56.540 56.400 -0.034 0.000 0.878 61 E CB -0.027 29.641 29.700 -0.053 0.000 0.939 61 E HN 0.400 nan 8.360 nan 0.000 0.503 62 N N -0.267 118.418 118.700 -0.025 0.000 2.239 62 N HA -0.030 4.710 4.740 -0.000 0.000 0.208 62 N C 0.238 175.736 175.510 -0.019 0.000 1.200 62 N CA 0.200 53.238 53.050 -0.021 0.000 0.895 62 N CB 0.637 39.110 38.487 -0.023 0.000 1.085 62 N HN 0.005 nan 8.380 nan 0.000 0.500 63 D N 1.320 121.705 120.400 -0.024 0.000 2.378 63 D HA 0.011 4.650 4.640 -0.000 0.000 0.222 63 D C 0.836 177.116 176.300 -0.034 0.000 0.980 63 D CA 0.654 54.634 54.000 -0.033 0.000 0.907 63 D CB 0.479 41.256 40.800 -0.038 0.000 0.899 63 D HN 0.487 nan 8.370 nan 0.000 0.527 64 L N -2.995 118.220 121.223 -0.013 0.000 2.801 64 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 64 L C -1.874 175.021 176.870 0.042 0.000 1.086 64 L CA -1.344 53.501 54.840 0.008 0.000 0.920 64 L CB 1.361 43.422 42.059 0.003 0.000 1.529 64 L HN -0.248 nan 8.230 nan 0.000 0.399 65 L N -0.195 121.083 121.223 0.092 0.000 2.540 65 L HA 0.920 5.260 4.340 -0.000 0.000 0.256 65 L C -0.507 176.438 176.870 0.126 0.000 1.001 65 L CA -0.943 53.953 54.840 0.094 0.000 0.843 65 L CB 1.099 43.214 42.059 0.094 0.000 1.436 65 L HN 0.597 nan 8.230 nan 0.000 0.410 66 V N -1.087 118.880 119.914 0.088 0.000 2.547 66 V HA 0.801 4.921 4.120 -0.000 0.000 0.299 66 V C -0.229 175.895 176.094 0.049 0.000 1.040 66 V CA -0.708 61.644 62.300 0.086 0.000 0.913 66 V CB 1.479 33.353 31.823 0.085 0.000 0.992 66 V HN 0.816 nan 8.190 nan 0.000 0.449 67 R N 4.401 124.911 120.500 0.016 0.000 2.343 67 R HA 0.728 5.068 4.340 -0.000 0.000 0.320 67 R C -1.005 175.298 176.300 0.005 0.000 0.956 67 R CA -0.484 55.591 56.100 -0.041 0.000 0.836 67 R CB 1.797 31.988 30.300 -0.182 0.000 1.151 67 R HN 0.751 nan 8.270 nan 0.000 0.450 68 I N 0.861 121.448 120.570 0.027 0.000 2.493 68 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 68 I C 1.085 177.234 176.117 0.054 0.000 0.998 68 I CA -0.360 60.982 61.300 0.070 0.000 1.137 68 I CB 1.989 40.049 38.000 0.099 0.000 1.310 68 I HN 0.910 nan 8.210 nan 0.000 0.445 69 G N 3.532 112.383 108.800 0.085 0.000 2.159 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 69 G C 0.224 175.162 174.900 0.062 0.000 0.977 69 G CA -0.250 44.901 45.100 0.086 0.000 0.652 69 G HN 0.600 nan 8.290 nan 0.000 0.531 70 K N -1.225 119.222 120.400 0.079 0.000 2.138 70 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 70 K C 0.829 177.593 176.600 0.274 0.000 1.015 70 K CA 0.073 56.400 56.287 0.067 0.000 0.917 70 K CB 0.848 33.288 32.500 -0.100 0.000 1.021 70 K HN 0.347 nan 8.250 nan 0.000 0.485 71 H N -0.698 118.444 119.070 0.120 0.000 1.955 71 H HA 0.106 4.662 4.556 -0.000 0.000 0.196 71 H C 0.075 175.557 175.328 0.257 0.000 0.891 71 H CA 0.226 56.382 56.048 0.180 0.000 1.001 71 H CB 0.316 30.093 29.762 0.025 0.000 1.195 71 H HN 0.466 nan 8.280 nan 0.000 0.384 72 S N 0.706 116.443 115.700 0.062 0.000 2.564 72 S HA 0.114 4.583 4.470 -0.000 0.000 0.278 72 S C 1.383 175.902 174.600 -0.135 0.000 1.333 72 S CA -0.343 57.845 58.200 -0.020 0.000 1.048 72 S CB 0.906 64.098 63.200 -0.013 0.000 0.900 72 S HN 0.530 nan 8.310 nan 0.000 0.505 73 R N 1.641 122.059 120.500 -0.136 0.000 2.075 73 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 73 R C 2.072 178.210 176.300 -0.270 0.000 1.114 73 R CA 2.011 57.891 56.100 -0.367 0.000 0.972 73 R CB -0.714 29.521 30.300 -0.109 0.000 0.869 73 R HN 0.913 nan 8.270 nan 0.000 0.437 74 T N -1.156 113.320 114.554 -0.130 0.000 2.818 74 T HA 0.094 4.444 4.350 -0.000 0.000 0.246 74 T C 0.916 175.568 174.700 -0.080 0.000 1.036 74 T CA -0.146 61.904 62.100 -0.083 0.000 1.160 74 T CB -0.292 68.558 68.868 -0.030 0.000 0.869 74 T HN 0.123 nan 8.240 nan 0.000 0.419 75 R N 0.875 121.341 120.500 -0.057 0.000 2.698 75 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 75 R C 0.204 176.478 176.300 -0.044 0.000 1.026 75 R CA -0.219 55.862 56.100 -0.031 0.000 1.102 75 R CB 0.192 30.477 30.300 -0.025 0.000 0.978 75 R HN 0.506 nan 8.270 nan 0.000 0.436 76 Y N 1.365 121.599 120.300 -0.111 0.000 2.896 76 Y HA 0.328 4.878 4.550 -0.000 0.000 0.444 76 Y C -0.070 175.771 175.900 -0.098 0.000 1.328 76 Y CA -0.387 57.638 58.100 -0.126 0.000 1.741 76 Y CB 0.885 39.277 38.460 -0.112 0.000 1.633 76 Y HN 0.357 nan 8.280 nan 0.000 0.748 77 R N 1.136 121.455 120.500 -0.302 0.000 2.522 77 R HA 0.224 4.564 4.340 -0.000 0.000 0.283 77 R C -1.067 175.151 176.300 -0.136 0.000 1.074 77 R CA -0.530 55.478 56.100 -0.153 0.000 0.925 77 R CB 1.265 31.574 30.300 0.015 0.000 1.205 77 R HN 0.806 nan 8.270 nan 0.000 0.436 78 N N 1.366 120.008 118.700 -0.097 0.000 2.878 78 N HA -0.170 4.570 4.740 -0.000 0.000 0.247 78 N C 0.157 175.615 175.510 -0.087 0.000 1.021 78 N CA 1.409 54.424 53.050 -0.058 0.000 0.873 78 N CB -0.602 37.866 38.487 -0.031 0.000 1.128 78 N HN 0.478 nan 8.380 nan 0.000 0.571 79 I N 0.143 120.609 120.570 -0.174 0.000 3.809 79 I HA 0.047 4.217 4.170 -0.000 0.000 0.245 79 I C 1.220 177.258 176.117 -0.132 0.000 1.119 79 I CA 0.470 61.659 61.300 -0.185 0.000 1.597 79 I CB -1.255 36.549 38.000 -0.327 0.000 1.605 79 I HN 0.169 nan 8.210 nan 0.000 0.441 80 E N 3.724 123.782 120.200 -0.237 0.000 2.392 80 E HA 0.138 4.488 4.350 -0.000 0.000 0.264 80 E C -0.609 175.918 176.600 -0.121 0.000 1.024 80 E CA -0.167 56.119 56.400 -0.190 0.000 0.903 80 E CB 0.691 30.212 29.700 -0.300 0.000 0.963 80 E HN 0.050 nan 8.360 nan 0.000 0.432 81 K N 3.376 123.760 120.400 -0.027 0.000 2.323 81 K HA 0.391 4.711 4.320 -0.000 0.000 0.259 81 K C -0.441 176.183 176.600 0.040 0.000 0.947 81 K CA -0.759 55.544 56.287 0.028 0.000 0.819 81 K CB 1.546 34.077 32.500 0.052 0.000 1.109 81 K HN 0.554 nan 8.250 nan 0.000 0.429 82 I N 1.211 121.821 120.570 0.066 0.000 2.371 82 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 82 I C 0.543 176.686 176.117 0.043 0.000 1.028 82 I CA -0.056 61.278 61.300 0.056 0.000 1.345 82 I CB 1.173 39.214 38.000 0.069 0.000 1.407 82 I HN 0.280 nan 8.210 nan 0.000 0.501 83 S N 6.849 122.573 115.700 0.040 0.000 2.521 83 S HA 0.656 5.126 4.470 -0.000 0.000 0.295 83 S C -0.253 174.363 174.600 0.026 0.000 1.098 83 S CA -0.828 57.392 58.200 0.032 0.000 0.999 83 S CB 1.053 64.275 63.200 0.038 0.000 1.034 83 S HN 0.357 nan 8.310 nan 0.000 0.483 84 M N 3.277 122.882 119.600 0.009 0.000 2.368 84 M HA 0.481 4.961 4.480 -0.000 0.000 0.311 84 M C -0.670 175.618 176.300 -0.020 0.000 1.168 84 M CA -0.478 54.821 55.300 -0.000 0.000 1.044 84 M CB 0.409 33.004 32.600 -0.008 0.000 1.506 84 M HN 0.488 nan 8.290 nan 0.000 0.475 85 L N 1.097 122.305 121.223 -0.024 0.000 2.272 85 L HA 0.249 4.589 4.340 -0.000 0.000 0.289 85 L C 1.132 177.961 176.870 -0.069 0.000 1.032 85 L CA -0.258 54.554 54.840 -0.047 0.000 0.810 85 L CB 1.185 43.228 42.059 -0.026 0.000 1.205 85 L HN 0.746 nan 8.230 nan 0.000 0.422 86 E N 2.751 122.886 120.200 -0.107 0.000 2.014 86 E HA -0.044 4.305 4.350 -0.000 0.000 0.190 86 E C 0.042 176.575 176.600 -0.112 0.000 0.980 86 E CA 1.107 57.438 56.400 -0.116 0.000 0.807 86 E CB 0.454 30.056 29.700 -0.164 0.000 0.770 86 E HN 0.391 nan 8.360 nan 0.000 0.451 87 K N -0.094 120.232 120.400 -0.123 0.000 2.535 87 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 87 K C -1.460 175.084 176.600 -0.093 0.000 0.942 87 K CA -0.259 55.944 56.287 -0.140 0.000 0.798 87 K CB 1.045 33.440 32.500 -0.176 0.000 1.267 87 K HN 0.070 nan 8.250 nan 0.000 0.434 88 I N 3.646 124.148 120.570 -0.113 0.000 2.713 88 I HA 0.329 4.499 4.170 -0.000 0.000 0.300 88 I C -0.651 175.433 176.117 -0.056 0.000 1.009 88 I CA -0.836 60.475 61.300 0.019 0.000 1.305 88 I CB 0.791 38.804 38.000 0.021 0.000 1.430 88 I HN 0.588 nan 8.210 nan 0.000 0.546 89 Y N 4.672 125.094 120.300 0.203 0.000 2.317 89 Y HA 0.393 4.943 4.550 -0.000 0.000 0.325 89 Y C -0.375 175.754 175.900 0.381 0.000 1.066 89 Y CA -0.739 57.541 58.100 0.300 0.000 1.203 89 Y CB 1.103 39.782 38.460 0.364 0.000 1.127 89 Y HN 0.167 nan 8.280 nan 0.000 0.451 90 I N 2.739 123.548 120.570 0.398 0.000 2.488 90 I HA 0.169 4.339 4.170 -0.000 0.000 0.299 90 I C 0.501 176.764 176.117 0.244 0.000 0.984 90 I CA -0.736 60.733 61.300 0.281 0.000 1.250 90 I CB 0.944 39.054 38.000 0.182 0.000 1.389 90 I HN 0.620 nan 8.210 nan 0.000 0.488 91 H N 7.173 126.131 119.070 -0.187 0.000 2.848 91 H HA 0.127 4.683 4.556 -0.000 0.000 0.317 91 H C -1.851 173.384 175.328 -0.154 0.000 1.046 91 H CA -1.440 54.254 56.048 -0.590 0.000 1.470 91 H CB 1.416 30.621 29.762 -0.928 0.000 1.483 91 H HN 0.288 nan 8.280 nan 0.000 0.548 92 P HA -0.138 nan 4.420 nan 0.000 0.213 92 P C 0.454 177.896 177.300 0.237 0.000 1.170 92 P CA 1.675 64.894 63.100 0.197 0.000 0.902 92 P CB 0.196 31.959 31.700 0.104 0.000 0.789 93 R N -1.033 119.636 120.500 0.281 0.000 4.624 93 R HA 0.050 4.390 4.340 -0.000 0.000 0.214 93 R C -0.151 176.133 176.300 -0.026 0.000 2.026 93 R CA -0.274 55.863 56.100 0.062 0.000 1.676 93 R CB -1.078 29.229 30.300 0.011 0.000 1.291 93 R HN 0.259 nan 8.270 nan 0.000 0.739 94 Y N 2.369 122.644 120.300 -0.041 0.000 2.518 94 Y HA 0.122 4.672 4.550 -0.000 0.000 0.344 94 Y C -0.302 175.643 175.900 0.074 0.000 0.982 94 Y CA -2.078 56.011 58.100 -0.018 0.000 1.234 94 Y CB 0.015 38.514 38.460 0.064 0.000 1.114 94 Y HN 0.201 nan 8.280 nan 0.000 0.515 95 N N 6.010 124.557 118.700 -0.254 0.000 2.426 95 N HA 0.124 4.864 4.740 -0.000 0.000 0.275 95 N C -0.473 174.757 175.510 -0.466 0.000 1.019 95 N CA -0.717 52.055 53.050 -0.463 0.000 0.941 95 N CB 0.678 38.978 38.487 -0.313 0.000 1.123 95 N HN 0.809 nan 8.380 nan 0.000 0.486 96 W N 3.090 124.070 121.300 -0.533 0.000 2.817 96 W HA 0.290 4.950 4.660 -0.000 0.000 0.433 96 W C 0.552 176.964 176.519 -0.178 0.000 0.838 96 W CA -0.748 56.392 57.345 -0.342 0.000 2.356 96 W CB -1.083 28.168 29.460 -0.348 0.000 1.216 96 W HN 0.640 nan 8.180 nan 0.000 0.793 97 E N 3.262 123.287 120.200 -0.292 0.000 2.850 97 E HA -0.381 3.969 4.350 -0.000 0.000 0.229 97 E C 1.207 177.756 176.600 -0.084 0.000 0.946 97 E CA 3.604 59.905 56.400 -0.165 0.000 1.521 97 E CB -0.583 29.020 29.700 -0.162 0.000 1.475 97 E HN 0.454 nan 8.360 nan 0.000 0.464 98 N N -1.551 117.115 118.700 -0.057 0.000 2.361 98 N HA 0.025 4.765 4.740 -0.000 0.000 0.253 98 N C -0.247 175.297 175.510 0.057 0.000 1.413 98 N CA 0.555 53.612 53.050 0.011 0.000 0.821 98 N CB -0.417 38.095 38.487 0.041 0.000 1.380 98 N HN 0.338 nan 8.380 nan 0.000 0.493 99 L N 0.684 121.949 121.223 0.070 0.000 3.634 99 L HA -0.260 4.080 4.340 -0.000 0.000 0.423 99 L C -0.456 176.532 176.870 0.196 0.000 1.253 99 L CA 0.873 55.834 54.840 0.201 0.000 0.885 99 L CB -1.420 40.717 42.059 0.130 0.000 1.789 99 L HN 0.406 nan 8.230 nan 0.000 0.904 100 D N 0.239 120.708 120.400 0.116 0.000 2.345 100 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 100 D C 1.070 177.416 176.300 0.077 0.000 1.108 100 D CA -0.017 54.020 54.000 0.063 0.000 0.894 100 D CB 0.624 41.419 40.800 -0.010 0.000 1.203 100 D HN 0.188 nan 8.370 nan 0.000 0.430 101 R N 1.478 121.970 120.500 -0.014 0.000 3.525 101 R HA -0.214 4.126 4.340 -0.000 0.000 0.276 101 R C -1.004 175.259 176.300 -0.062 0.000 1.116 101 R CA 0.704 56.709 56.100 -0.158 0.000 0.745 101 R CB -1.519 28.492 30.300 -0.481 0.000 1.185 101 R HN 0.552 nan 8.270 nan 0.000 0.454 102 D N 1.010 121.443 120.400 0.054 0.000 2.455 102 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 102 D C -0.017 176.272 176.300 -0.018 0.000 1.224 102 D CA 0.293 54.299 54.000 0.010 0.000 0.999 102 D CB 0.146 41.042 40.800 0.160 0.000 1.072 102 D HN 0.392 nan 8.370 nan 0.000 0.514 103 I N 1.156 121.669 120.570 -0.094 0.000 2.947 103 I HA 0.689 4.858 4.170 -0.000 0.000 0.301 103 I C -2.050 174.130 176.117 0.105 0.000 1.453 103 I CA -0.575 60.765 61.300 0.066 0.000 0.984 103 I CB 1.685 39.798 38.000 0.188 0.000 1.333 103 I HN 0.352 nan 8.210 nan 0.000 0.475 104 A N 5.612 128.624 122.820 0.321 0.000 2.590 104 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 104 A C -2.318 175.547 177.584 0.468 0.000 1.046 104 A CA -0.520 51.810 52.037 0.487 0.000 0.684 104 A CB 1.227 20.377 19.000 0.249 0.000 1.279 104 A HN 0.615 nan 8.150 nan 0.000 0.415 105 L N 1.076 122.613 121.223 0.522 0.000 2.330 105 L HA 0.782 5.122 4.340 -0.000 0.000 0.271 105 L C -0.299 176.835 176.870 0.441 0.000 1.013 105 L CA -0.516 54.582 54.840 0.430 0.000 0.816 105 L CB 1.983 44.259 42.059 0.361 0.000 1.287 105 L HN 0.781 nan 8.230 nan 0.000 0.435 106 M N 2.515 122.305 119.600 0.318 0.000 2.263 106 M HA 0.387 4.867 4.480 -0.000 0.000 0.295 106 M C -0.909 175.277 176.300 -0.190 0.000 1.028 106 M CA -0.510 54.859 55.300 0.115 0.000 0.921 106 M CB 2.547 35.199 32.600 0.086 0.000 1.601 106 M HN 0.353 nan 8.290 nan 0.000 0.440 107 K N 3.824 123.920 120.400 -0.507 0.000 2.211 107 K HA 0.592 4.912 4.320 -0.000 0.000 0.275 107 K C -1.087 175.243 176.600 -0.449 0.000 1.024 107 K CA -0.484 55.210 56.287 -0.989 0.000 0.887 107 K CB 0.977 32.708 32.500 -1.281 0.000 1.084 107 K HN 0.720 nan 8.250 nan 0.000 0.463 108 L N 4.756 125.774 121.223 -0.342 0.000 2.439 108 L HA 0.103 4.443 4.340 -0.000 0.000 0.269 108 L C 1.584 178.363 176.870 -0.150 0.000 1.179 108 L CA -0.162 54.581 54.840 -0.160 0.000 0.828 108 L CB 0.679 42.695 42.059 -0.073 0.000 1.106 108 L HN 0.782 nan 8.230 nan 0.000 0.467 109 K N 1.349 121.691 120.400 -0.095 0.000 2.032 109 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 109 K C 0.152 176.718 176.600 -0.057 0.000 1.048 109 K CA 1.540 57.780 56.287 -0.079 0.000 0.927 109 K CB 0.131 32.600 32.500 -0.051 0.000 0.712 109 K HN 0.492 nan 8.250 nan 0.000 0.441 110 K N 0.324 120.702 120.400 -0.037 0.000 2.375 110 K HA 0.318 4.638 4.320 -0.000 0.000 0.249 110 K C -2.762 173.832 176.600 -0.009 0.000 0.942 110 K CA -2.200 54.076 56.287 -0.018 0.000 0.806 110 K CB 1.979 34.473 32.500 -0.011 0.000 1.227 110 K HN -0.232 nan 8.250 nan 0.000 0.430 111 P HA -0.039 nan 4.420 nan 0.000 0.265 111 P C -0.786 176.503 177.300 -0.017 0.000 1.193 111 P CA -0.297 62.800 63.100 -0.004 0.000 0.765 111 P CB 0.599 32.288 31.700 -0.018 0.000 0.823 112 V N 3.008 122.924 119.914 0.004 0.000 2.716 112 V HA 0.647 4.767 4.120 -0.000 0.000 0.304 112 V C -0.191 175.859 176.094 -0.073 0.000 1.053 112 V CA -0.704 61.611 62.300 0.024 0.000 0.984 112 V CB 1.214 33.108 31.823 0.118 0.000 1.021 112 V HN 0.659 nan 8.190 nan 0.000 0.467 113 A N 5.820 128.617 122.820 -0.037 0.000 2.301 113 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 113 A C -0.628 177.013 177.584 0.096 0.000 1.185 113 A CA -0.413 51.563 52.037 -0.101 0.000 0.830 113 A CB 0.098 19.075 19.000 -0.039 0.000 1.112 113 A HN 0.653 nan 8.150 nan 0.000 0.508 114 F N 1.761 121.739 119.950 0.047 0.000 2.418 114 F HA 0.507 5.034 4.527 -0.000 0.000 0.341 114 F C 1.259 177.093 175.800 0.057 0.000 1.120 114 F CA -0.360 57.679 58.000 0.065 0.000 1.232 114 F CB 0.943 39.995 39.000 0.086 0.000 1.175 114 F HN 0.691 nan 8.300 nan 0.000 0.569 115 S N -0.091 115.754 115.700 0.243 0.000 2.851 115 S HA 0.399 4.869 4.470 -0.000 0.000 0.313 115 S C 0.180 174.733 174.600 -0.079 0.000 1.163 115 S CA -0.750 57.501 58.200 0.085 0.000 0.850 115 S CB 1.377 64.645 63.200 0.112 0.000 1.245 115 S HN 0.358 nan 8.310 nan 0.000 0.558 116 D N -0.063 120.132 120.400 -0.342 0.000 2.263 116 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 116 D C 0.354 176.195 176.300 -0.764 0.000 0.971 116 D CA 1.457 55.073 54.000 -0.641 0.000 0.867 116 D CB -0.298 39.924 40.800 -0.963 0.000 0.929 116 D HN 0.623 nan 8.370 nan 0.000 0.492 117 Y N -0.744 119.532 120.300 -0.041 0.000 2.584 117 Y HA 0.425 4.975 4.550 -0.000 0.000 0.254 117 Y C 0.226 176.096 175.900 -0.050 0.000 1.177 117 Y CA -0.330 57.729 58.100 -0.070 0.000 1.216 117 Y CB 0.490 38.915 38.460 -0.059 0.000 1.172 117 Y HN -0.211 nan 8.280 nan 0.000 0.529 118 I N 0.409 121.007 120.570 0.048 0.000 2.590 118 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 118 I C -1.438 174.703 176.117 0.039 0.000 1.154 118 I CA -0.475 60.870 61.300 0.074 0.000 1.067 118 I CB 1.573 39.675 38.000 0.170 0.000 1.243 118 I HN 0.050 nan 8.210 nan 0.000 0.451 119 H N 7.022 125.957 119.070 -0.225 0.000 2.974 119 H HA 0.512 5.068 4.556 -0.000 0.000 0.366 119 H C -2.895 172.287 175.328 -0.244 0.000 1.155 119 H CA -1.206 54.600 56.048 -0.403 0.000 1.186 119 H CB 3.331 32.969 29.762 -0.208 0.000 1.799 119 H HN 0.179 nan 8.280 nan 0.000 0.541 120 P HA 0.109 nan 4.420 nan 0.000 0.276 120 P C -0.620 176.709 177.300 0.048 0.000 1.244 120 P CA -0.282 62.680 63.100 -0.230 0.000 0.801 120 P CB 1.887 33.365 31.700 -0.369 0.000 1.006 121 V N 1.895 121.826 119.914 0.027 0.000 3.109 121 V HA 0.298 4.418 4.120 -0.000 0.000 0.317 121 V C -0.239 175.709 176.094 -0.242 0.000 1.074 121 V CA -0.488 61.624 62.300 -0.313 0.000 1.033 121 V CB 1.639 33.012 31.823 -0.751 0.000 1.111 121 V HN 0.690 nan 8.190 nan 0.000 0.458 122 C N 4.602 123.695 119.300 -0.344 0.000 2.350 122 C HA 0.522 4.982 4.460 -0.000 0.000 0.348 122 C C -0.323 174.659 174.990 -0.014 0.000 1.260 122 C CA -0.991 57.881 59.018 -0.244 0.000 1.966 122 C CB 0.510 27.881 27.740 -0.616 0.000 2.380 122 C HN 0.573 nan 8.230 nan 0.000 0.535 123 L N 6.598 127.881 121.223 0.099 0.000 2.305 123 L HA 0.421 4.760 4.340 -0.000 0.000 0.281 123 L C -1.389 175.654 176.870 0.288 0.000 1.085 123 L CA -2.053 52.892 54.840 0.174 0.000 0.813 123 L CB 0.220 42.348 42.059 0.116 0.000 1.157 123 L HN 0.500 nan 8.230 nan 0.000 0.436 124 P HA 0.106 nan 4.420 nan 0.000 0.271 124 P C -1.122 176.180 177.300 0.002 0.000 1.233 124 P CA -0.258 62.820 63.100 -0.037 0.000 0.789 124 P CB 0.971 32.594 31.700 -0.128 0.000 0.951 125 D N -0.339 119.921 120.400 -0.233 0.000 2.477 125 D HA 0.206 4.846 4.640 -0.000 0.000 0.234 125 D C 0.981 176.910 176.300 -0.619 0.000 1.048 125 D CA -1.008 52.886 54.000 -0.178 0.000 0.959 125 D CB 1.635 42.370 40.800 -0.109 0.000 1.408 125 D HN 0.270 nan 8.370 nan 0.000 0.496 126 R N -0.053 120.090 120.500 -0.595 0.000 2.119 126 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 126 R C 1.511 177.506 176.300 -0.509 0.000 1.146 126 R CA 1.747 57.362 56.100 -0.809 0.000 0.962 126 R CB 0.067 30.306 30.300 -0.101 0.000 0.863 126 R HN 0.456 nan 8.270 nan 0.000 0.442 127 E N 0.206 120.213 120.200 -0.321 0.000 2.005 127 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 127 E C 0.491 176.912 176.600 -0.297 0.000 1.010 127 E CA 1.221 57.476 56.400 -0.242 0.000 0.825 127 E CB -0.799 28.798 29.700 -0.173 0.000 0.769 127 E HN 0.226 nan 8.360 nan 0.000 0.456 128 T N 2.159 116.491 114.554 -0.371 0.000 2.831 128 T HA 0.128 4.478 4.350 -0.000 0.000 0.291 128 T C 1.269 175.716 174.700 -0.422 0.000 0.981 128 T CA 0.613 62.449 62.100 -0.441 0.000 1.174 128 T CB 0.229 68.643 68.868 -0.758 0.000 0.929 128 T HN 0.268 nan 8.240 nan 0.000 0.532 129 L N 1.195 122.385 121.223 -0.055 0.000 1.893 129 L HA -0.143 4.197 4.340 -0.000 0.000 0.497 129 L C 0.482 177.396 176.870 0.074 0.000 0.726 129 L CA 0.307 55.153 54.840 0.010 0.000 3.089 129 L CB -0.909 41.078 42.059 -0.119 0.000 0.782 129 L HN 0.495 nan 8.230 nan 0.000 0.733 130 L N 2.595 123.772 121.223 -0.076 0.000 2.617 130 L HA 0.129 4.469 4.340 -0.000 0.000 0.282 130 L C 0.132 176.926 176.870 -0.127 0.000 1.174 130 L CA 0.974 55.723 54.840 -0.151 0.000 1.016 130 L CB 0.167 42.084 42.059 -0.235 0.000 1.337 130 L HN 0.228 nan 8.230 nan 0.000 0.460 131 Q N 1.824 121.543 119.800 -0.135 0.000 2.309 131 Q HA 0.547 4.886 4.340 -0.000 0.000 0.273 131 Q C -0.556 175.254 176.000 -0.316 0.000 1.040 131 Q CA -0.651 54.962 55.803 -0.318 0.000 0.834 131 Q CB 2.522 30.853 28.738 -0.678 0.000 1.345 131 Q HN 0.653 nan 8.270 nan 0.000 0.414 132 A N 1.047 123.711 122.820 -0.261 0.000 2.587 132 A HA 0.383 4.703 4.320 -0.000 0.000 0.233 132 A C 1.274 178.743 177.584 -0.191 0.000 1.049 132 A CA 1.388 53.314 52.037 -0.185 0.000 0.754 132 A CB -0.624 18.284 19.000 -0.154 0.000 0.977 132 A HN 1.286 nan 8.150 nan 0.000 0.509 133 G N 0.179 108.938 108.800 -0.069 0.000 2.304 133 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 133 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 133 G C 0.125 175.141 174.900 0.193 0.000 1.014 133 G CA 0.573 45.691 45.100 0.030 0.000 0.619 133 G HN 0.855 nan 8.290 nan 0.000 0.525 134 Y N 2.664 122.947 120.300 -0.029 0.000 2.436 134 Y HA 0.484 5.034 4.550 -0.000 0.000 0.343 134 Y C 1.270 177.169 175.900 -0.001 0.000 1.008 134 Y CA -0.952 57.133 58.100 -0.026 0.000 1.241 134 Y CB 0.452 38.881 38.460 -0.053 0.000 1.153 134 Y HN 0.195 nan 8.280 nan 0.000 0.521 135 K N 1.752 122.235 120.400 0.138 0.000 2.168 135 K HA 0.564 4.883 4.320 -0.000 0.000 0.258 135 K C 0.586 177.218 176.600 0.053 0.000 1.010 135 K CA -0.173 56.172 56.287 0.097 0.000 0.929 135 K CB 0.787 33.332 32.500 0.074 0.000 0.998 135 K HN 0.839 nan 8.250 nan 0.000 0.479 136 G N 0.339 109.158 108.800 0.032 0.000 3.022 136 G HA2 0.550 4.510 3.960 -0.000 0.000 0.284 136 G HA3 0.550 4.510 3.960 -0.000 0.000 0.284 136 G C -1.547 173.160 174.900 -0.323 0.000 1.375 136 G CA -0.637 44.242 45.100 -0.369 0.000 0.902 136 G HN 0.517 nan 8.290 nan 0.000 0.538 137 R N -0.822 119.357 120.500 -0.534 0.000 2.621 137 R HA 0.634 4.973 4.340 -0.000 0.000 0.284 137 R C -1.770 174.466 176.300 -0.108 0.000 0.998 137 R CA -0.460 55.545 56.100 -0.159 0.000 0.895 137 R CB 2.282 32.583 30.300 0.001 0.000 1.195 137 R HN 0.398 nan 8.270 nan 0.000 0.450 138 V N 2.653 122.614 119.914 0.078 0.000 2.604 138 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 138 V C -0.223 175.917 176.094 0.077 0.000 1.043 138 V CA -0.691 61.714 62.300 0.175 0.000 0.888 138 V CB 1.767 33.788 31.823 0.329 0.000 0.995 138 V HN 0.995 nan 8.190 nan 0.000 0.429 139 T N 0.217 114.795 114.554 0.040 0.000 2.906 139 T HA 0.980 5.330 4.350 -0.000 0.000 0.295 139 T C -0.174 174.435 174.700 -0.151 0.000 1.075 139 T CA -0.314 61.727 62.100 -0.097 0.000 1.005 139 T CB 2.166 70.936 68.868 -0.163 0.000 1.136 139 T HN 1.635 nan 8.240 nan 0.000 0.498 140 G N -0.374 108.216 108.800 -0.350 0.000 2.328 140 G HA2 0.348 4.308 3.960 -0.000 0.000 0.299 140 G HA3 0.348 4.308 3.960 -0.000 0.000 0.299 140 G C -1.304 173.335 174.900 -0.435 0.000 1.435 140 G CA -0.883 43.995 45.100 -0.370 0.000 0.865 140 G HN 0.684 nan 8.290 nan 0.000 0.601 141 W N 1.362 122.682 121.300 0.033 0.000 3.151 141 W HA 0.407 5.067 4.660 -0.000 0.000 0.424 141 W C 1.096 177.634 176.519 0.030 0.000 1.012 141 W CA -0.177 57.179 57.345 0.019 0.000 2.018 141 W CB 0.687 30.157 29.460 0.016 0.000 1.087 141 W HN 0.819 nan 8.180 nan 0.000 0.740 142 G N 1.414 110.310 108.800 0.160 0.000 2.651 142 G HA2 0.001 3.960 3.960 -0.000 0.000 0.260 142 G HA3 0.001 3.960 3.960 -0.000 0.000 0.260 142 G C 0.447 175.406 174.900 0.097 0.000 1.216 142 G CA -0.524 44.650 45.100 0.124 0.000 0.913 142 G HN -0.045 nan 8.290 nan 0.000 0.535 143 N N -0.648 118.100 118.700 0.079 0.000 2.374 143 N HA -0.004 4.736 4.740 -0.000 0.000 0.241 143 N C 1.246 176.789 175.510 0.055 0.000 1.262 143 N CA -0.039 53.049 53.050 0.063 0.000 0.880 143 N CB 1.400 39.918 38.487 0.051 0.000 1.105 143 N HN 0.319 nan 8.380 nan 0.000 0.438 144 L N 0.296 121.548 121.223 0.049 0.000 2.513 144 L HA 0.138 4.478 4.340 -0.000 0.000 0.222 144 L C 0.644 177.538 176.870 0.039 0.000 1.096 144 L CA 0.781 55.647 54.840 0.044 0.000 0.857 144 L CB 0.048 42.132 42.059 0.041 0.000 1.026 144 L HN 0.322 nan 8.230 nan 0.000 0.469 145 K N -0.168 120.253 120.400 0.036 0.000 2.400 145 K HA 0.580 4.900 4.320 -0.000 0.000 0.246 145 K C -0.621 175.995 176.600 0.026 0.000 0.995 145 K CA -0.641 55.664 56.287 0.030 0.000 0.840 145 K CB 2.513 35.029 32.500 0.026 0.000 1.293 145 K HN -0.254 nan 8.250 nan 0.000 0.445 151 Q N 0.833 120.660 119.800 0.046 0.000 2.235 151 Q HA 0.457 4.797 4.340 -0.000 0.000 0.250 151 Q C -2.293 173.746 176.000 0.065 0.000 0.909 151 Q CA -1.451 54.387 55.803 0.059 0.000 0.910 151 Q CB 2.183 30.952 28.738 0.052 0.000 1.223 151 Q HN 0.372 nan 8.270 nan 0.000 0.432 152 P HA 0.171 nan 4.420 nan 0.000 0.297 152 P C 0.427 177.787 177.300 0.102 0.000 1.319 152 P CA -0.278 62.877 63.100 0.091 0.000 0.810 152 P CB 1.448 33.213 31.700 0.108 0.000 0.947 153 S N 2.685 118.423 115.700 0.063 0.000 2.359 153 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 153 S C 0.863 175.493 174.600 0.050 0.000 1.035 153 S CA 1.537 59.766 58.200 0.048 0.000 1.018 153 S CB -0.423 62.797 63.200 0.033 0.000 0.876 153 S HN 0.424 nan 8.310 nan 0.000 0.448 154 V N -1.596 118.336 119.914 0.029 0.000 3.156 154 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 154 V C -0.259 175.821 176.094 -0.022 0.000 1.208 154 V CA -1.465 60.800 62.300 -0.058 0.000 1.063 154 V CB 0.934 32.517 31.823 -0.401 0.000 1.098 154 V HN 0.260 nan 8.190 nan 0.000 0.452 155 L N 2.194 123.321 121.223 -0.160 0.000 2.540 155 L HA 0.286 4.626 4.340 -0.000 0.000 0.276 155 L C 0.174 176.840 176.870 -0.340 0.000 1.212 155 L CA 1.121 55.639 54.840 -0.537 0.000 0.893 155 L CB -0.132 41.605 42.059 -0.536 0.000 1.138 155 L HN 0.813 nan 8.230 nan 0.000 0.491 156 Q N 3.504 123.101 119.800 -0.339 0.000 2.257 156 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 156 Q C -1.151 174.758 176.000 -0.153 0.000 0.997 156 Q CA -0.507 55.197 55.803 -0.165 0.000 0.873 156 Q CB 2.300 30.983 28.738 -0.092 0.000 1.312 156 Q HN 0.553 nan 8.270 nan 0.000 0.450 157 V N 1.519 121.389 119.914 -0.072 0.000 2.760 157 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 157 V C -1.506 174.600 176.094 0.020 0.000 1.077 157 V CA -0.648 61.626 62.300 -0.043 0.000 0.910 157 V CB 2.260 34.049 31.823 -0.056 0.000 1.008 157 V HN 0.516 nan 8.190 nan 0.000 0.424 158 V N 6.512 126.458 119.914 0.054 0.000 2.851 158 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 158 V C -1.172 174.997 176.094 0.124 0.000 1.129 158 V CA -0.695 61.669 62.300 0.106 0.000 0.932 158 V CB 2.637 34.542 31.823 0.137 0.000 1.024 158 V HN 0.958 nan 8.190 nan 0.000 0.426 159 N N 6.202 124.989 118.700 0.144 0.000 2.426 159 N HA 0.589 5.329 4.740 -0.000 0.000 0.275 159 N C -1.090 174.499 175.510 0.131 0.000 1.019 159 N CA -0.151 52.978 53.050 0.132 0.000 0.941 159 N CB 1.902 40.470 38.487 0.136 0.000 1.123 159 N HN 0.571 nan 8.380 nan 0.000 0.486 160 L N 3.529 124.815 121.223 0.106 0.000 2.365 160 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 160 L C -2.221 174.634 176.870 -0.024 0.000 1.000 160 L CA -1.928 52.897 54.840 -0.025 0.000 0.819 160 L CB 2.666 44.798 42.059 0.121 0.000 1.284 160 L HN 0.227 nan 8.230 nan 0.000 0.418 161 P HA 0.250 nan 4.420 nan 0.000 0.284 161 P C -0.368 176.892 177.300 -0.065 0.000 1.253 161 P CA -0.282 62.763 63.100 -0.092 0.000 0.800 161 P CB 1.413 33.037 31.700 -0.126 0.000 0.961 162 I N 2.071 122.640 120.570 -0.002 0.000 2.882 162 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 162 I C 0.465 176.513 176.117 -0.113 0.000 1.139 162 I CA -0.307 60.966 61.300 -0.044 0.000 1.379 162 I CB 0.751 38.724 38.000 -0.044 0.000 1.410 162 I HN 0.090 nan 8.210 nan 0.000 0.594 163 V N 3.787 123.604 119.914 -0.161 0.000 2.628 163 V HA 0.240 4.360 4.120 -0.000 0.000 0.306 163 V C -0.248 175.744 176.094 -0.170 0.000 1.045 163 V CA -1.055 61.091 62.300 -0.256 0.000 0.905 163 V CB 1.568 33.042 31.823 -0.581 0.000 0.997 163 V HN 0.649 nan 8.190 nan 0.000 0.436 164 E N 2.261 122.374 120.200 -0.146 0.000 2.465 164 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 164 E C 1.004 177.557 176.600 -0.079 0.000 0.980 164 E CA -0.012 56.329 56.400 -0.098 0.000 0.927 164 E CB 0.790 30.444 29.700 -0.077 0.000 0.934 164 E HN 0.533 nan 8.360 nan 0.000 0.459 165 R N 4.207 124.672 120.500 -0.058 0.000 2.154 165 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 165 R C -0.822 175.458 176.300 -0.032 0.000 1.155 165 R CA 1.551 57.624 56.100 -0.044 0.000 0.979 165 R CB -0.540 29.739 30.300 -0.035 0.000 0.869 165 R HN 0.402 nan 8.270 nan 0.000 0.452 166 P HA -0.069 nan 4.420 nan 0.000 0.219 166 P C 0.763 178.071 177.300 0.012 0.000 1.150 166 P CA 0.923 64.018 63.100 -0.009 0.000 0.814 166 P CB 0.216 31.909 31.700 -0.011 0.000 0.787 167 V N -1.896 118.021 119.914 0.005 0.000 3.623 167 V HA -0.074 4.046 4.120 -0.000 0.000 0.271 167 V C 1.959 178.118 176.094 0.109 0.000 1.248 167 V CA 0.955 63.287 62.300 0.054 0.000 1.156 167 V CB -1.176 30.662 31.823 0.025 0.000 0.870 167 V HN 0.207 nan 8.190 nan 0.000 0.453 168 c N -0.617 118.010 118.600 0.044 0.000 3.047 168 c HA 0.041 4.611 4.570 -0.000 0.000 0.286 168 c C 2.754 176.894 174.090 0.085 0.000 1.337 168 c CA 0.273 56.647 56.329 0.074 0.000 1.696 168 c CB -0.525 41.945 42.510 -0.066 0.000 2.160 168 c HN 0.425 nan 8.230 nan 0.000 0.545 169 K N 1.448 121.855 120.400 0.012 0.000 2.107 169 K HA -0.236 4.084 4.320 -0.000 0.000 0.211 169 K C 1.256 177.896 176.600 0.067 0.000 1.049 169 K CA 2.236 58.538 56.287 0.025 0.000 0.927 169 K CB -0.899 31.601 32.500 0.000 0.000 0.714 169 K HN 0.495 nan 8.250 nan 0.000 0.452 170 D N -0.144 120.298 120.400 0.069 0.000 2.095 170 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 170 D C 1.825 178.180 176.300 0.092 0.000 0.990 170 D CA 2.436 56.480 54.000 0.072 0.000 0.836 170 D CB -0.379 40.463 40.800 0.069 0.000 0.979 170 D HN 0.385 nan 8.370 nan 0.000 0.447 171 S N -1.284 114.494 115.700 0.130 0.000 2.528 171 S HA -0.083 4.387 4.470 -0.000 0.000 0.244 171 S C 0.942 175.608 174.600 0.111 0.000 0.982 171 S CA 0.679 58.948 58.200 0.114 0.000 0.953 171 S CB -0.393 62.891 63.200 0.140 0.000 0.754 171 S HN 0.187 nan 8.310 nan 0.000 0.529 172 T N 0.757 115.401 114.554 0.150 0.000 2.856 172 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 172 T C 0.111 174.878 174.700 0.112 0.000 1.008 172 T CA -0.993 61.208 62.100 0.170 0.000 0.997 172 T CB 1.226 70.324 68.868 0.383 0.000 0.992 172 T HN 0.278 nan 8.240 nan 0.000 0.454 173 R N 3.523 124.068 120.500 0.075 0.000 2.480 173 R HA 0.387 4.727 4.340 -0.000 0.000 0.277 173 R C 0.007 176.338 176.300 0.051 0.000 1.008 173 R CA -0.033 56.096 56.100 0.047 0.000 1.090 173 R CB -0.147 30.165 30.300 0.020 0.000 1.234 173 R HN 0.526 nan 8.270 nan 0.000 0.549 174 I N -0.247 120.383 120.570 0.100 0.000 2.863 174 I HA 0.324 4.494 4.170 -0.000 0.000 0.311 174 I C 0.358 176.542 176.117 0.110 0.000 1.026 174 I CA -1.278 60.089 61.300 0.112 0.000 1.077 174 I CB 1.637 39.747 38.000 0.185 0.000 1.262 174 I HN -0.108 nan 8.210 nan 0.000 0.461 175 R N 4.735 125.282 120.500 0.078 0.000 2.825 175 R HA 0.275 4.615 4.340 -0.000 0.000 0.261 175 R C -0.428 175.895 176.300 0.038 0.000 1.341 175 R CA -0.618 55.506 56.100 0.040 0.000 1.353 175 R CB 0.016 30.321 30.300 0.008 0.000 1.191 175 R HN 0.526 nan 8.270 nan 0.000 0.590 176 I N 1.584 122.162 120.570 0.013 0.000 2.494 176 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 176 I C 0.189 176.271 176.117 -0.058 0.000 1.106 176 I CA 0.339 61.597 61.300 -0.069 0.000 1.369 176 I CB 0.356 38.193 38.000 -0.272 0.000 1.410 176 I HN 0.274 nan 8.210 nan 0.000 0.523 177 T N 4.816 119.347 114.554 -0.037 0.000 2.698 177 T HA 0.052 4.402 4.350 -0.000 0.000 0.295 177 T C 1.170 175.849 174.700 -0.036 0.000 1.007 177 T CA -0.096 61.984 62.100 -0.033 0.000 0.980 177 T CB 0.543 69.395 68.868 -0.027 0.000 1.036 177 T HN 0.616 nan 8.240 nan 0.000 0.526 178 D N 0.837 121.213 120.400 -0.040 0.000 2.269 178 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 178 D C 0.751 177.017 176.300 -0.057 0.000 0.963 178 D CA 0.738 54.703 54.000 -0.058 0.000 0.864 178 D CB 0.005 40.763 40.800 -0.071 0.000 0.936 178 D HN 0.375 nan 8.370 nan 0.000 0.505 179 N N 1.014 119.705 118.700 -0.016 0.000 2.484 179 N HA 0.083 4.822 4.740 -0.000 0.000 0.245 179 N C 0.322 175.912 175.510 0.133 0.000 1.184 179 N CA 0.177 53.257 53.050 0.049 0.000 0.884 179 N CB 0.182 38.677 38.487 0.014 0.000 1.182 179 N HN 0.411 nan 8.380 nan 0.000 0.493 180 M N -1.791 117.899 119.600 0.150 0.000 2.790 180 M HA 0.580 5.060 4.480 -0.000 0.000 0.272 180 M C -1.908 174.486 176.300 0.156 0.000 1.168 180 M CA -1.100 54.260 55.300 0.100 0.000 0.829 180 M CB 1.884 34.460 32.600 -0.039 0.000 1.675 180 M HN -0.124 nan 8.290 nan 0.000 0.505 181 F N -0.123 119.837 119.950 0.016 0.000 2.662 181 F HA 0.919 5.445 4.527 -0.000 0.000 0.312 181 F C -1.102 174.657 175.800 -0.068 0.000 1.113 181 F CA -1.137 56.831 58.000 -0.052 0.000 0.951 181 F CB 0.943 39.943 39.000 -0.001 0.000 1.344 181 F HN 1.092 nan 8.300 nan 0.000 0.462 182 c N 1.712 120.334 118.600 0.036 0.000 2.561 182 c HA 1.017 5.587 4.570 -0.000 0.000 0.319 182 c C -0.462 173.695 174.090 0.112 0.000 1.198 182 c CA 0.019 56.381 56.329 0.054 0.000 1.665 182 c CB 0.554 43.045 42.510 -0.031 0.000 2.258 182 c HN 1.479 nan 8.230 nan 0.000 0.493 183 A N 2.282 125.222 122.820 0.200 0.000 2.475 183 A HA 0.771 5.091 4.320 -0.000 0.000 0.301 183 A C -1.274 176.412 177.584 0.170 0.000 1.059 183 A CA -0.514 51.560 52.037 0.063 0.000 0.710 183 A CB 0.643 19.564 19.000 -0.131 0.000 1.288 183 A HN 0.904 nan 8.150 nan 0.000 0.408 184 Y N 0.687 121.144 120.300 0.262 0.000 2.385 184 Y HA 0.224 4.774 4.550 -0.000 0.000 0.346 184 Y C 1.491 177.587 175.900 0.326 0.000 1.270 184 Y CA 0.442 58.672 58.100 0.217 0.000 1.472 184 Y CB 0.735 39.291 38.460 0.159 0.000 1.354 184 Y HN 0.718 nan 8.280 nan 0.000 0.611 185 K N 0.336 120.991 120.400 0.425 0.000 2.353 185 K HA 0.098 4.418 4.320 -0.000 0.000 0.195 185 K C -0.242 176.496 176.600 0.230 0.000 1.031 185 K CA -0.106 56.395 56.287 0.357 0.000 1.079 185 K CB 0.153 32.812 32.500 0.264 0.000 0.857 185 K HN 0.518 nan 8.250 nan 0.000 0.535 186 K N 1.944 122.181 120.400 -0.271 0.000 2.411 186 K HA -0.271 4.049 4.320 -0.000 0.000 0.302 186 K C -0.180 176.365 176.600 -0.092 0.000 1.551 186 K CA 1.129 57.215 56.287 -0.334 0.000 1.281 186 K CB -0.140 31.844 32.500 -0.861 0.000 0.670 186 K HN 0.340 nan 8.250 nan 0.000 0.372 187 R N 0.076 120.607 120.500 0.053 0.000 2.950 187 R HA 0.816 5.156 4.340 -0.000 0.000 0.253 187 R C -0.256 176.180 176.300 0.226 0.000 1.168 187 R CA -0.831 55.374 56.100 0.175 0.000 1.014 187 R CB 1.879 32.239 30.300 0.101 0.000 1.228 187 R HN 0.828 nan 8.270 nan 0.000 0.487 188 G N 0.522 109.451 108.800 0.216 0.000 2.801 188 G HA2 0.200 4.160 3.960 -0.000 0.000 0.648 188 G HA3 0.200 4.160 3.960 -0.000 0.000 0.648 188 G C -1.787 173.243 174.900 0.216 0.000 1.415 188 G CA -0.392 44.828 45.100 0.200 0.000 0.887 188 G HN 0.682 nan 8.290 nan 0.000 0.627 189 D N -0.177 120.326 120.400 0.171 0.000 2.792 189 D HA 0.679 5.319 4.640 -0.000 0.000 0.335 189 D C 0.035 176.425 176.300 0.149 0.000 1.353 189 D CA 0.302 54.411 54.000 0.181 0.000 0.839 189 D CB 1.617 42.513 40.800 0.160 0.000 1.396 189 D HN 1.296 nan 8.370 nan 0.000 0.479 190 A N 0.661 123.572 122.820 0.150 0.000 2.362 190 A HA 0.505 4.824 4.320 -0.000 0.000 0.276 190 A C 0.257 177.872 177.584 0.052 0.000 1.153 190 A CA -0.310 51.791 52.037 0.105 0.000 0.813 190 A CB 0.182 19.238 19.000 0.092 0.000 1.081 190 A HN 0.504 nan 8.150 nan 0.000 0.507 191 c N 2.020 120.652 118.600 0.054 0.000 2.354 191 c HA 0.595 5.165 4.570 -0.000 0.000 0.381 191 c C 0.371 174.486 174.090 0.042 0.000 1.240 191 c CA -0.666 55.686 56.329 0.039 0.000 2.089 191 c CB 0.460 42.998 42.510 0.046 0.000 2.234 191 c HN 0.957 nan 8.230 nan 0.000 0.544 192 E N 0.829 121.050 120.200 0.036 0.000 2.452 192 E HA 0.415 4.765 4.350 -0.000 0.000 0.261 192 E C 0.935 177.578 176.600 0.071 0.000 0.987 192 E CA 1.112 57.544 56.400 0.052 0.000 0.926 192 E CB 0.022 29.747 29.700 0.042 0.000 0.934 192 E HN 1.152 nan 8.360 nan 0.000 0.452 193 G N 2.596 111.449 108.800 0.088 0.000 2.259 193 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 193 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 193 G C 0.654 175.628 174.900 0.122 0.000 1.001 193 G CA 0.121 45.282 45.100 0.101 0.000 0.627 193 G HN 0.561 nan 8.290 nan 0.000 0.501 194 D N 1.352 121.815 120.400 0.106 0.000 2.349 194 D HA 0.202 4.842 4.640 -0.000 0.000 0.215 194 D C 1.449 177.815 176.300 0.111 0.000 1.016 194 D CA 0.781 54.845 54.000 0.106 0.000 0.870 194 D CB 0.171 41.023 40.800 0.087 0.000 0.917 194 D HN 0.432 nan 8.370 nan 0.000 0.524 195 S N -0.527 115.233 115.700 0.100 0.000 2.549 195 S HA 0.238 4.708 4.470 -0.000 0.000 0.278 195 S C 1.695 176.341 174.600 0.077 0.000 1.344 195 S CA 0.641 58.897 58.200 0.093 0.000 1.025 195 S CB 0.746 63.995 63.200 0.082 0.000 0.851 195 S HN 0.437 nan 8.310 nan 0.000 0.530 196 G N 0.710 109.555 108.800 0.075 0.000 2.302 196 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 196 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 196 G C 0.496 175.487 174.900 0.151 0.000 0.995 196 G CA 0.276 45.431 45.100 0.092 0.000 0.622 196 G HN 1.207 nan 8.290 nan 0.000 0.538 197 G N 0.902 109.800 108.800 0.163 0.000 2.667 197 G HA2 0.513 4.472 3.960 -0.000 0.000 0.250 197 G HA3 0.513 4.472 3.960 -0.000 0.000 0.250 197 G C -1.859 173.179 174.900 0.230 0.000 1.212 197 G CA 0.021 45.229 45.100 0.181 0.000 0.874 197 G HN 0.429 nan 8.290 nan 0.000 0.561 198 P HA 0.317 nan 4.420 nan 0.000 0.292 198 P C -1.474 175.995 177.300 0.282 0.000 1.283 198 P CA -0.580 62.668 63.100 0.247 0.000 0.835 198 P CB 1.598 33.425 31.700 0.212 0.000 1.017 199 F N 4.792 124.848 119.950 0.176 0.000 2.361 199 F HA 0.397 4.924 4.527 -0.000 0.000 0.364 199 F C -0.465 175.402 175.800 0.111 0.000 1.117 199 F CA -0.541 57.540 58.000 0.133 0.000 1.071 199 F CB 0.805 39.853 39.000 0.080 0.000 1.188 199 F HN 0.163 nan 8.300 nan 0.000 0.464 200 V N 4.150 123.832 119.914 -0.387 0.000 2.919 200 V HA 0.724 4.844 4.120 -0.000 0.000 0.316 200 V C -0.668 175.319 176.094 -0.178 0.000 1.077 200 V CA -0.994 61.198 62.300 -0.181 0.000 0.977 200 V CB 2.074 33.893 31.823 -0.006 0.000 1.039 200 V HN 0.826 nan 8.190 nan 0.000 0.441 201 M N 2.210 121.804 119.600 -0.010 0.000 2.501 201 M HA 0.533 5.013 4.480 -0.000 0.000 0.293 201 M C -0.922 175.255 176.300 -0.205 0.000 1.192 201 M CA -0.557 54.690 55.300 -0.089 0.000 0.886 201 M CB 2.788 35.310 32.600 -0.130 0.000 1.710 201 M HN 0.768 nan 8.290 nan 0.000 0.457 202 K N 1.378 121.414 120.400 -0.605 0.000 2.264 202 K HA 0.372 4.692 4.320 -0.000 0.000 0.277 202 K C 0.170 176.493 176.600 -0.462 0.000 1.067 202 K CA -0.114 55.603 56.287 -0.950 0.000 0.900 202 K CB 1.410 32.946 32.500 -1.607 0.000 1.124 202 K HN 0.769 nan 8.250 nan 0.000 0.469 203 S N 3.902 119.460 115.700 -0.236 0.000 2.154 203 S HA -0.172 4.298 4.470 -0.000 0.000 0.154 203 S C 0.862 175.365 174.600 -0.162 0.000 1.392 203 S CA 1.336 59.465 58.200 -0.119 0.000 2.418 203 S CB -0.381 62.890 63.200 0.118 0.000 0.325 203 S HN 1.038 nan 8.310 nan 0.000 0.348 204 N N 0.587 119.270 118.700 -0.028 0.000 2.339 204 N HA -0.398 4.342 4.740 -0.000 0.000 0.233 204 N C 0.143 175.622 175.510 -0.052 0.000 1.347 204 N CA 1.269 54.306 53.050 -0.021 0.000 0.817 204 N CB -1.519 36.977 38.487 0.017 0.000 1.269 204 N HN 0.651 nan 8.380 nan 0.000 0.608 205 N N -1.045 117.599 118.700 -0.093 0.000 2.753 205 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 205 N C -0.996 174.414 175.510 -0.167 0.000 1.097 205 N CA 1.455 54.422 53.050 -0.138 0.000 0.786 205 N CB -0.539 37.901 38.487 -0.079 0.000 1.137 205 N HN 0.566 nan 8.380 nan 0.000 0.566 206 R N -0.827 119.562 120.500 -0.186 0.000 2.540 206 R HA 0.366 4.706 4.340 -0.000 0.000 0.287 206 R C -0.496 175.569 176.300 -0.391 0.000 0.980 206 R CA -0.568 55.389 56.100 -0.238 0.000 0.966 206 R CB 0.675 30.782 30.300 -0.322 0.000 1.106 206 R HN 0.094 nan 8.270 nan 0.000 0.480 207 W N 1.760 122.859 121.300 -0.335 0.000 2.316 207 W HA 0.249 4.909 4.660 -0.000 0.000 0.311 207 W C -0.367 175.786 176.519 -0.611 0.000 1.217 207 W CA 0.114 57.226 57.345 -0.387 0.000 1.199 207 W CB 0.436 29.629 29.460 -0.445 0.000 1.202 207 W HN 0.408 nan 8.180 nan 0.000 0.528 208 Y N 1.150 121.370 120.300 -0.132 0.000 2.429 208 Y HA 0.213 4.763 4.550 -0.000 0.000 0.342 208 Y C 0.221 176.030 175.900 -0.151 0.000 1.004 208 Y CA -1.318 56.686 58.100 -0.160 0.000 1.075 208 Y CB 1.794 40.175 38.460 -0.130 0.000 1.214 208 Y HN 0.303 nan 8.280 nan 0.000 0.455 209 Q N 3.690 123.507 119.800 0.028 0.000 2.441 209 Q HA 0.178 4.518 4.340 -0.000 0.000 0.234 209 Q C 0.213 176.301 176.000 0.146 0.000 1.078 209 Q CA -0.434 55.392 55.803 0.039 0.000 0.907 209 Q CB 0.524 29.269 28.738 0.011 0.000 1.269 209 Q HN 0.785 nan 8.270 nan 0.000 0.502 210 M N 1.473 121.179 119.600 0.177 0.000 2.200 210 M HA 0.140 4.620 4.480 -0.000 0.000 0.265 210 M C 0.905 177.392 176.300 0.312 0.000 1.066 210 M CA 0.916 56.320 55.300 0.173 0.000 1.127 210 M CB -0.538 32.136 32.600 0.125 0.000 1.379 210 M HN 0.578 nan 8.290 nan 0.000 0.420 211 G N -0.534 108.576 108.800 0.516 0.000 2.721 211 G HA2 0.693 4.653 3.960 -0.000 0.000 0.296 211 G HA3 0.693 4.653 3.960 -0.000 0.000 0.296 211 G C -1.406 173.738 174.900 0.407 0.000 1.383 211 G CA -0.713 44.684 45.100 0.494 0.000 0.788 211 G HN 0.127 nan 8.290 nan 0.000 0.500 212 I N 0.134 120.892 120.570 0.314 0.000 2.646 212 I HA 0.334 4.504 4.170 -0.000 0.000 0.299 212 I C -0.183 176.097 176.117 0.272 0.000 1.036 212 I CA -1.143 60.329 61.300 0.287 0.000 1.074 212 I CB 2.409 40.537 38.000 0.214 0.000 1.258 212 I HN 0.097 nan 8.210 nan 0.000 0.430 213 V N 4.251 124.319 119.914 0.256 0.000 2.421 213 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 213 V C 0.860 176.989 176.094 0.058 0.000 1.031 213 V CA 0.530 62.883 62.300 0.087 0.000 1.032 213 V CB 0.742 32.643 31.823 0.131 0.000 1.009 213 V HN 0.949 nan 8.190 nan 0.000 0.477 214 S N 3.644 119.321 115.700 -0.039 0.000 2.599 214 S HA 0.430 4.900 4.470 -0.000 0.000 0.236 214 S C 0.797 175.382 174.600 -0.025 0.000 1.077 214 S CA 0.563 58.827 58.200 0.106 0.000 0.906 214 S CB 0.443 63.688 63.200 0.075 0.000 0.804 214 S HN 0.965 nan 8.310 nan 0.000 0.497 215 A N 1.159 123.881 122.820 -0.164 0.000 3.156 215 A HA 0.641 4.961 4.320 -0.000 0.000 0.311 215 A C 0.220 177.649 177.584 -0.259 0.000 1.129 215 A CA -0.128 51.770 52.037 -0.233 0.000 0.809 215 A CB -0.036 18.758 19.000 -0.344 0.000 1.257 215 A HN 0.476 nan 8.150 nan 0.000 0.491 216 G N 1.421 110.098 108.800 -0.205 0.000 2.254 216 G HA2 0.543 4.503 3.960 -0.000 0.000 0.253 216 G HA3 0.543 4.503 3.960 -0.000 0.000 0.253 216 G C 0.768 175.604 174.900 -0.106 0.000 1.246 216 G CA 0.438 45.440 45.100 -0.163 0.000 0.946 216 G HN 1.576 nan 8.290 nan 0.000 0.474 220 c N -0.196 118.406 118.600 0.003 0.000 5.377 220 c HA 0.603 5.173 4.570 -0.000 0.000 0.326 220 c C -0.131 173.981 174.090 0.037 0.000 1.530 220 c CA 1.056 57.400 56.329 0.025 0.000 1.981 220 c CB -0.328 42.194 42.510 0.021 0.000 2.041 220 c HN 1.001 nan 8.230 nan 0.000 0.491 221 R N 1.673 122.184 120.500 0.018 0.000 8.347 221 R HA -0.015 4.325 4.340 -0.000 0.000 0.252 221 R C -1.820 174.472 176.300 -0.014 0.000 0.800 221 R CA 0.190 56.291 56.100 0.002 0.000 2.043 221 R CB -0.640 29.653 30.300 -0.011 0.000 1.174 221 R HN 0.499 nan 8.270 nan 0.000 0.991 222 D N 2.850 123.247 120.400 -0.004 0.000 2.586 222 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 222 D C 1.287 177.549 176.300 -0.064 0.000 1.132 222 D CA 1.966 55.955 54.000 -0.018 0.000 0.860 222 D CB 1.101 41.905 40.800 0.006 0.000 1.159 222 D HN 0.804 nan 8.370 nan 0.000 0.490 223 G N 1.797 110.515 108.800 -0.138 0.000 3.465 223 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.196 223 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.196 223 G C 0.081 174.782 174.900 -0.333 0.000 1.170 223 G CA -0.145 44.850 45.100 -0.175 0.000 0.887 223 G HN 0.582 nan 8.290 nan 0.000 0.444 224 K N 0.440 120.639 120.400 -0.335 0.000 2.258 224 K HA 0.798 5.118 4.320 -0.000 0.000 0.236 224 K C -1.521 174.801 176.600 -0.464 0.000 1.008 224 K CA -0.971 55.102 56.287 -0.358 0.000 0.869 224 K CB 1.700 34.108 32.500 -0.153 0.000 1.171 224 K HN 0.303 nan 8.250 nan 0.000 0.447 225 Y N -1.117 119.274 120.300 0.150 0.000 2.512 225 Y HA 0.447 4.997 4.550 -0.000 0.000 0.348 225 Y C 0.715 176.759 175.900 0.240 0.000 0.990 225 Y CA -0.777 57.432 58.100 0.183 0.000 1.033 225 Y CB 2.100 40.672 38.460 0.187 0.000 1.259 225 Y HN 0.839 nan 8.280 nan 0.000 0.461 226 G N 1.521 110.526 108.800 0.341 0.000 2.491 226 G HA2 0.332 4.292 3.960 -0.000 0.000 0.242 226 G HA3 0.332 4.292 3.960 -0.000 0.000 0.242 226 G C -1.227 173.823 174.900 0.251 0.000 1.266 226 G CA -0.151 45.023 45.100 0.122 0.000 0.844 226 G HN 0.274 nan 8.290 nan 0.000 0.571 227 F N 1.020 120.769 119.950 -0.334 0.000 2.404 227 F HA 0.458 4.985 4.527 -0.000 0.000 0.354 227 F C -0.291 175.198 175.800 -0.518 0.000 1.122 227 F CA -1.272 56.558 58.000 -0.284 0.000 1.080 227 F CB 1.114 40.011 39.000 -0.172 0.000 1.131 227 F HN 0.285 nan 8.300 nan 0.000 0.471 228 Y N 0.439 120.490 120.300 -0.416 0.000 2.429 228 Y HA 0.413 4.963 4.550 -0.000 0.000 0.342 228 Y C 0.642 176.183 175.900 -0.599 0.000 1.004 228 Y CA -1.169 56.575 58.100 -0.592 0.000 1.075 228 Y CB 1.384 39.209 38.460 -1.059 0.000 1.214 228 Y HN 0.409 nan 8.280 nan 0.000 0.455 229 T N 2.401 116.912 114.554 -0.070 0.000 2.932 229 T HA -0.058 4.292 4.350 -0.000 0.000 0.312 229 T C -0.246 174.571 174.700 0.196 0.000 1.071 229 T CA -0.019 62.122 62.100 0.068 0.000 1.128 229 T CB -0.015 68.940 68.868 0.145 0.000 0.984 229 T HN 0.506 nan 8.240 nan 0.000 0.549 230 H N 3.488 122.705 119.070 0.246 0.000 2.818 230 H HA 0.233 4.789 4.556 -0.000 0.000 0.269 230 H C 0.992 176.508 175.328 0.313 0.000 1.277 230 H CA -0.416 55.894 56.048 0.438 0.000 1.290 230 H CB 0.084 30.058 29.762 0.354 0.000 1.479 230 H HN 0.366 nan 8.280 nan 0.000 0.507 231 V N 5.542 125.648 119.914 0.319 0.000 2.380 231 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 231 V C 2.151 178.433 176.094 0.315 0.000 1.063 231 V CA 1.938 64.412 62.300 0.289 0.000 1.055 231 V CB -0.890 31.082 31.823 0.249 0.000 0.657 231 V HN 0.548 nan 8.190 nan 0.000 0.455 232 F N 1.528 121.605 119.950 0.211 0.000 2.084 232 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 232 F C 2.467 178.437 175.800 0.284 0.000 1.111 232 F CA 1.510 59.645 58.000 0.224 0.000 1.224 232 F CB -0.463 38.654 39.000 0.195 0.000 0.991 232 F HN -0.046 nan 8.300 nan 0.000 0.471 233 R N 0.334 120.938 120.500 0.173 0.000 2.377 233 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 233 R C 1.049 177.310 176.300 -0.066 0.000 1.075 233 R CA 0.872 56.869 56.100 -0.171 0.000 1.035 233 R CB -0.463 29.737 30.300 -0.166 0.000 0.857 233 R HN 0.401 nan 8.270 nan 0.000 0.475 234 L N -1.162 120.096 121.223 0.059 0.000 3.086 234 L HA 0.139 4.479 4.340 -0.000 0.000 0.274 234 L C 1.827 178.813 176.870 0.193 0.000 1.184 234 L CA -0.078 54.867 54.840 0.175 0.000 1.002 234 L CB 0.278 42.501 42.059 0.274 0.000 1.383 234 L HN -0.104 nan 8.230 nan 0.000 0.582 235 K N 1.211 121.656 120.400 0.076 0.000 2.211 235 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 235 K C 1.709 178.327 176.600 0.029 0.000 1.047 235 K CA 1.419 57.750 56.287 0.074 0.000 0.935 235 K CB 0.205 32.762 32.500 0.095 0.000 0.728 235 K HN 0.261 nan 8.250 nan 0.000 0.452 236 K N -0.427 119.981 120.400 0.013 0.000 2.009 236 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 236 K C 1.907 178.534 176.600 0.045 0.000 1.049 236 K CA 1.902 58.198 56.287 0.014 0.000 0.929 236 K CB -0.511 31.997 32.500 0.014 0.000 0.714 236 K HN 0.314 nan 8.250 nan 0.000 0.440 237 W N 2.345 123.615 121.300 -0.049 0.000 2.358 237 W HA -0.116 4.544 4.660 -0.000 0.000 0.303 237 W C 1.621 178.080 176.519 -0.101 0.000 1.208 237 W CA 1.190 58.486 57.345 -0.082 0.000 1.274 237 W CB -0.306 29.100 29.460 -0.089 0.000 1.138 237 W HN -0.062 nan 8.180 nan 0.000 0.515 238 I N 0.667 121.085 120.570 -0.253 0.000 2.151 238 I HA -0.425 3.745 4.170 -0.000 0.000 0.243 238 I C 2.555 178.349 176.117 -0.537 0.000 1.080 238 I CA 1.985 62.979 61.300 -0.511 0.000 1.339 238 I CB -0.867 37.026 38.000 -0.178 0.000 1.039 238 I HN 0.142 nan 8.210 nan 0.000 0.409 239 Q N 0.428 120.032 119.800 -0.327 0.000 2.079 239 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 239 Q C 2.278 178.083 176.000 -0.326 0.000 0.974 239 Q CA 1.327 56.951 55.803 -0.298 0.000 0.840 239 Q CB -0.151 28.486 28.738 -0.168 0.000 0.898 239 Q HN 0.405 nan 8.270 nan 0.000 0.430 240 K N 0.652 120.874 120.400 -0.295 0.000 2.020 240 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 240 K C 1.972 178.371 176.600 -0.336 0.000 1.050 240 K CA 1.689 57.831 56.287 -0.241 0.000 0.929 240 K CB -0.105 32.300 32.500 -0.160 0.000 0.714 240 K HN 0.043 nan 8.250 nan 0.000 0.443 241 V N 2.029 121.599 119.914 -0.574 0.000 2.287 241 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 241 V C 2.419 178.088 176.094 -0.708 0.000 1.053 241 V CA 1.594 63.474 62.300 -0.699 0.000 1.027 241 V CB -0.450 30.717 31.823 -1.094 0.000 0.646 241 V HN 0.357 nan 8.190 nan 0.000 0.447 242 I N 0.198 120.273 120.570 -0.826 0.000 2.286 242 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 242 I C 2.192 178.074 176.117 -0.393 0.000 1.104 242 I CA 1.442 62.226 61.300 -0.860 0.000 1.397 242 I CB -1.362 36.109 38.000 -0.881 0.000 1.072 242 I HN 0.321 nan 8.210 nan 0.000 0.417 243 D N 0.794 121.005 120.400 -0.315 0.000 2.077 243 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 243 D C 2.162 178.413 176.300 -0.083 0.000 0.986 243 D CA 1.121 55.006 54.000 -0.193 0.000 0.829 243 D CB -0.357 40.346 40.800 -0.161 0.000 0.983 243 D HN 0.319 nan 8.370 nan 0.000 0.453 244 Q N -0.646 119.117 119.800 -0.061 0.000 2.508 244 Q HA -0.049 4.291 4.340 -0.000 0.000 0.214 244 Q C -0.014 176.095 176.000 0.181 0.000 0.979 244 Q CA 0.014 55.839 55.803 0.037 0.000 0.911 244 Q CB -0.109 28.637 28.738 0.014 0.000 0.969 244 Q HN 0.304 nan 8.270 nan 0.000 0.504 245 F N 0.000 119.906 119.950 -0.073 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.029 58.000 0.049 0.000 1.383 245 F CB 0.000 39.054 39.000 0.090 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574