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 2cjm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTXGVVYK ARNKLTGEVV ALKKIRXXXX XEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 E N 1.616 121.799 120.200 -0.028 0.000 2.209 2 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 2 E C 0.824 177.363 176.600 -0.102 0.000 0.993 2 E CA 1.557 57.924 56.400 -0.055 0.000 0.819 2 E CB -0.009 29.663 29.700 -0.047 0.000 0.745 2 E HN 0.536 nan 8.360 nan 0.000 0.477 3 N N -0.155 118.440 118.700 -0.174 0.000 2.459 3 N HA -0.042 4.697 4.740 -0.002 0.000 0.181 3 N C -0.128 175.085 175.510 -0.496 0.000 1.046 3 N CA 0.546 53.371 53.050 -0.375 0.000 0.904 3 N CB -0.115 38.018 38.487 -0.590 0.000 0.964 3 N HN 0.077 nan 8.380 nan 0.000 0.444 4 F N 0.689 120.571 119.950 -0.114 0.000 2.422 4 F HA 0.340 4.866 4.527 -0.002 0.000 0.333 4 F C 0.582 176.303 175.800 -0.132 0.000 1.095 4 F CA -0.976 56.948 58.000 -0.127 0.000 1.038 4 F CB 1.352 40.255 39.000 -0.162 0.000 1.156 4 F HN -0.246 nan 8.300 nan 0.000 0.483 5 Q N 3.825 123.671 119.800 0.077 0.000 2.357 5 Q HA 0.277 4.616 4.340 -0.002 0.000 0.266 5 Q C -1.085 174.907 176.000 -0.013 0.000 1.021 5 Q CA -0.766 55.036 55.803 -0.002 0.000 0.784 5 Q CB 0.933 29.658 28.738 -0.022 0.000 1.243 5 Q HN 0.318 nan 8.270 nan 0.000 0.465 6 K N 3.145 123.505 120.400 -0.067 0.000 2.448 6 K HA 0.075 4.394 4.320 -0.002 0.000 0.278 6 K C 0.070 176.657 176.600 -0.023 0.000 1.009 6 K CA 0.053 56.291 56.287 -0.082 0.000 0.995 6 K CB 1.176 33.557 32.500 -0.198 0.000 0.917 6 K HN 0.522 nan 8.250 nan 0.000 0.481 7 V N 1.480 121.396 119.914 0.004 0.000 2.922 7 V HA -0.060 4.058 4.120 -0.002 0.000 0.242 7 V C 0.216 176.334 176.094 0.041 0.000 1.094 7 V CA 0.920 63.219 62.300 -0.001 0.000 1.106 7 V CB -0.146 31.647 31.823 -0.050 0.000 0.799 7 V HN 1.000 nan 8.190 nan 0.000 0.474 8 E N -1.812 118.448 120.200 0.101 0.000 2.381 8 E HA 0.275 4.623 4.350 -0.002 0.000 0.281 8 E C -1.296 175.409 176.600 0.175 0.000 1.151 8 E CA -0.940 55.542 56.400 0.137 0.000 0.904 8 E CB 0.596 30.338 29.700 0.070 0.000 1.234 8 E HN -0.024 nan 8.360 nan 0.000 0.427 9 K N 1.067 121.520 120.400 0.089 0.000 2.484 9 K HA 0.105 4.424 4.320 -0.002 0.000 0.280 9 K C 0.206 176.776 176.600 -0.049 0.000 1.013 9 K CA 0.571 56.778 56.287 -0.133 0.000 1.029 9 K CB 0.519 32.929 32.500 -0.150 0.000 0.902 9 K HN 0.594 nan 8.250 nan 0.000 0.481 10 I N 0.292 120.825 120.570 -0.062 0.000 4.288 10 I HA 0.191 4.360 4.170 -0.002 0.000 0.331 10 I C 0.267 176.367 176.117 -0.028 0.000 1.322 10 I CA 0.169 61.474 61.300 0.008 0.000 1.149 10 I CB 0.816 38.877 38.000 0.100 0.000 1.112 10 I HN 0.685 nan 8.210 nan 0.000 0.403 11 G N 0.464 109.215 108.800 -0.082 0.000 2.368 11 G HA2 0.307 4.266 3.960 -0.002 0.000 0.293 11 G HA3 0.307 4.266 3.960 -0.002 0.000 0.293 11 G C -1.917 172.920 174.900 -0.105 0.000 1.467 11 G CA -0.554 44.500 45.100 -0.076 0.000 0.804 11 G HN 0.007 nan 8.290 nan 0.000 0.535 12 E N -0.640 119.514 120.200 -0.078 0.000 2.263 12 E HA 0.560 4.909 4.350 -0.002 0.000 0.268 12 E C -0.089 176.478 176.600 -0.055 0.000 0.884 12 E CA -0.672 55.683 56.400 -0.075 0.000 0.766 12 E CB 2.077 31.737 29.700 -0.066 0.000 1.196 12 E HN 0.786 nan 8.360 nan 0.000 0.416 13 G N 1.346 110.117 108.800 -0.048 0.000 2.521 13 G HA2 0.422 4.381 3.960 -0.002 0.000 0.323 13 G HA3 0.422 4.381 3.960 -0.002 0.000 0.323 13 G C 0.237 175.118 174.900 -0.031 0.000 1.211 13 G CA -0.399 44.679 45.100 -0.036 0.000 0.979 13 G HN 0.489 nan 8.290 nan 0.000 0.490 17 V N -0.204 119.689 119.914 -0.034 0.000 2.612 17 V HA 0.680 4.799 4.120 -0.002 0.000 0.301 17 V C 0.130 176.148 176.094 -0.126 0.000 1.046 17 V CA -0.784 61.435 62.300 -0.135 0.000 0.946 17 V CB 1.456 33.144 31.823 -0.226 0.000 1.003 17 V HN 0.665 nan 8.190 nan 0.000 0.459 18 V N 3.620 123.408 119.914 -0.209 0.000 2.398 18 V HA 0.483 4.602 4.120 -0.002 0.000 0.286 18 V C -0.982 174.950 176.094 -0.270 0.000 1.026 18 V CA -0.643 61.591 62.300 -0.109 0.000 0.868 18 V CB 0.848 32.656 31.823 -0.025 0.000 0.982 18 V HN 0.737 nan 8.190 nan 0.000 0.443 19 Y N 2.010 122.349 120.300 0.065 0.000 2.409 19 Y HA 0.476 5.025 4.550 -0.002 0.000 0.339 19 Y C 0.419 176.334 175.900 0.026 0.000 1.033 19 Y CA -1.136 56.987 58.100 0.039 0.000 1.094 19 Y CB 1.314 39.785 38.460 0.018 0.000 1.210 19 Y HN 0.499 nan 8.280 nan 0.000 0.456 20 K N 2.223 122.711 120.400 0.147 0.000 2.383 20 K HA 0.602 4.920 4.320 -0.002 0.000 0.286 20 K C -0.751 175.832 176.600 -0.028 0.000 1.051 20 K CA 0.066 56.328 56.287 -0.043 0.000 0.974 20 K CB 0.093 32.472 32.500 -0.202 0.000 0.968 20 K HN 0.883 nan 8.250 nan 0.000 0.475 21 A N 4.465 127.248 122.820 -0.062 0.000 2.532 21 A HA 0.602 4.920 4.320 -0.002 0.000 0.290 21 A C -1.290 176.306 177.584 0.020 0.000 1.143 21 A CA -0.888 51.141 52.037 -0.014 0.000 0.728 21 A CB 1.507 20.500 19.000 -0.012 0.000 1.317 21 A HN 0.797 nan 8.150 nan 0.000 0.414 22 R N 1.214 121.763 120.500 0.083 0.000 2.513 22 R HA 0.262 4.600 4.340 -0.002 0.000 0.301 22 R C -1.143 175.219 176.300 0.102 0.000 0.968 22 R CA -0.668 55.472 56.100 0.066 0.000 0.872 22 R CB 1.070 31.364 30.300 -0.009 0.000 1.177 22 R HN 0.832 nan 8.270 nan 0.000 0.444 23 N N 3.682 122.415 118.700 0.054 0.000 2.431 23 N HA -0.008 4.731 4.740 -0.002 0.000 0.265 23 N C 0.134 175.529 175.510 -0.191 0.000 1.184 23 N CA 0.441 53.336 53.050 -0.258 0.000 0.943 23 N CB 1.042 39.390 38.487 -0.233 0.000 1.080 23 N HN 0.616 nan 8.380 nan 0.000 0.477 24 K N 3.195 123.459 120.400 -0.227 0.000 2.217 24 K HA -0.002 4.316 4.320 -0.002 0.000 0.202 24 K C 1.402 177.926 176.600 -0.127 0.000 1.051 24 K CA 0.878 57.080 56.287 -0.141 0.000 0.952 24 K CB 0.345 32.767 32.500 -0.130 0.000 0.736 24 K HN 0.516 nan 8.250 nan 0.000 0.453 25 L N 0.217 121.343 121.223 -0.162 0.000 2.202 25 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 25 L C 2.378 179.191 176.870 -0.095 0.000 1.083 25 L CA 1.095 55.862 54.840 -0.122 0.000 0.790 25 L CB -0.222 41.757 42.059 -0.133 0.000 0.942 25 L HN 0.230 nan 8.230 nan 0.000 0.452 26 T N -4.696 109.796 114.554 -0.103 0.000 3.022 26 T HA 0.304 4.652 4.350 -0.002 0.000 0.250 26 T C 1.496 176.173 174.700 -0.040 0.000 1.060 26 T CA 0.541 62.604 62.100 -0.062 0.000 1.013 26 T CB 0.908 69.745 68.868 -0.051 0.000 0.982 26 T HN 0.392 nan 8.240 nan 0.000 0.508 27 G N 1.311 110.084 108.800 -0.045 0.000 2.241 27 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 27 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 27 G C -0.094 174.803 174.900 -0.005 0.000 0.998 27 G CA 0.146 45.231 45.100 -0.024 0.000 0.621 27 G HN 0.761 nan 8.290 nan 0.000 0.519 28 E N 0.852 121.057 120.200 0.007 0.000 2.480 28 E HA 0.345 4.694 4.350 -0.002 0.000 0.258 28 E C 0.329 176.966 176.600 0.062 0.000 0.984 28 E CA -0.152 56.276 56.400 0.046 0.000 0.930 28 E CB 0.571 30.312 29.700 0.067 0.000 0.936 28 E HN 0.189 nan 8.360 nan 0.000 0.466 29 V N 5.819 125.759 119.914 0.043 0.000 2.498 29 V HA 0.239 4.358 4.120 -0.002 0.000 0.279 29 V C 0.301 176.429 176.094 0.056 0.000 1.048 29 V CA -0.316 61.972 62.300 -0.020 0.000 0.967 29 V CB 0.943 32.678 31.823 -0.146 0.000 0.988 29 V HN 0.518 nan 8.190 nan 0.000 0.473 30 V N 2.077 122.017 119.914 0.044 0.000 3.102 30 V HA 1.019 5.137 4.120 -0.002 0.000 0.312 30 V C -0.120 176.047 176.094 0.121 0.000 1.135 30 V CA -1.052 61.319 62.300 0.119 0.000 1.022 30 V CB 1.980 33.850 31.823 0.080 0.000 1.056 30 V HN 1.006 nan 8.190 nan 0.000 0.436 31 A N 2.915 125.874 122.820 0.232 0.000 2.290 31 A HA 0.846 5.165 4.320 -0.002 0.000 0.310 31 A C -0.585 177.119 177.584 0.199 0.000 1.202 31 A CA -0.612 51.573 52.037 0.247 0.000 0.837 31 A CB 0.416 19.583 19.000 0.278 0.000 1.139 31 A HN 0.962 nan 8.150 nan 0.000 0.509 32 L N 2.643 123.964 121.223 0.163 0.000 2.298 32 L HA 0.418 4.757 4.340 -0.002 0.000 0.284 32 L C 0.192 177.236 176.870 0.289 0.000 1.013 32 L CA -0.411 54.514 54.840 0.143 0.000 0.824 32 L CB 1.607 43.680 42.059 0.023 0.000 1.221 32 L HN 0.756 nan 8.230 nan 0.000 0.418 33 K N 4.476 125.052 120.400 0.293 0.000 2.234 33 K HA 0.267 4.586 4.320 -0.002 0.000 0.277 33 K C -0.453 176.243 176.600 0.159 0.000 1.038 33 K CA -0.575 55.861 56.287 0.248 0.000 0.888 33 K CB 1.047 33.760 32.500 0.355 0.000 1.091 33 K HN 0.390 nan 8.250 nan 0.000 0.467 34 K N 5.354 125.822 120.400 0.113 0.000 2.172 34 K HA 0.335 4.654 4.320 -0.002 0.000 0.276 34 K C -0.994 175.523 176.600 -0.137 0.000 1.013 34 K CA -0.474 55.726 56.287 -0.146 0.000 0.913 34 K CB 0.692 33.186 32.500 -0.010 0.000 1.055 34 K HN 0.566 nan 8.250 nan 0.000 0.461 35 I N 3.849 124.281 120.570 -0.230 0.000 2.569 35 I HA 0.372 4.541 4.170 -0.002 0.000 0.290 35 I C -0.181 175.844 176.117 -0.152 0.000 1.088 35 I CA -0.907 60.310 61.300 -0.138 0.000 1.047 35 I CB 2.286 40.226 38.000 -0.101 0.000 1.237 35 I HN 0.639 nan 8.210 nan 0.000 0.421 43 G N 0.942 109.744 108.800 0.005 0.000 2.562 43 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.250 43 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.250 43 G C -0.042 174.860 174.900 0.004 0.000 1.269 43 G CA -0.254 44.850 45.100 0.006 0.000 0.919 43 G HN 0.231 nan 8.290 nan 0.000 0.574 44 V N 3.346 123.265 119.914 0.008 0.000 2.529 44 V HA 0.341 4.460 4.120 -0.002 0.000 0.292 44 V C -1.230 174.865 176.094 0.002 0.000 1.028 44 V CA -0.179 62.123 62.300 0.003 0.000 1.074 44 V CB 0.767 32.598 31.823 0.013 0.000 0.958 44 V HN 0.649 nan 8.190 nan 0.000 0.481 45 P HA 0.070 nan 4.420 nan 0.000 0.265 45 P C 0.961 178.264 177.300 0.005 0.000 1.193 45 P CA 0.100 63.199 63.100 -0.001 0.000 0.765 45 P CB 0.675 32.371 31.700 -0.007 0.000 0.823 46 S N 1.373 117.078 115.700 0.008 0.000 2.383 46 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 46 S C 1.954 176.563 174.600 0.015 0.000 1.030 46 S CA 1.963 60.170 58.200 0.013 0.000 1.002 46 S CB -1.432 61.777 63.200 0.015 0.000 0.829 46 S HN 0.536 nan 8.310 nan 0.000 0.467 47 T N 1.280 115.842 114.554 0.013 0.000 2.759 47 T HA 0.006 4.355 4.350 -0.002 0.000 0.269 47 T C 1.882 176.598 174.700 0.027 0.000 1.042 47 T CA 1.748 63.858 62.100 0.017 0.000 1.140 47 T CB -0.900 67.973 68.868 0.009 0.000 0.864 47 T HN 0.645 nan 8.240 nan 0.000 0.455 48 A N 0.293 123.124 122.820 0.019 0.000 1.968 48 A HA 0.164 4.483 4.320 -0.002 0.000 0.217 48 A C 2.287 179.881 177.584 0.017 0.000 1.169 48 A CA 1.022 53.070 52.037 0.018 0.000 0.638 48 A CB -0.613 18.383 19.000 -0.007 0.000 0.812 48 A HN 0.614 nan 8.150 nan 0.000 0.446 49 I N -0.732 119.847 120.570 0.016 0.000 2.142 49 I HA -0.287 3.881 4.170 -0.002 0.000 0.240 49 I C 2.813 178.946 176.117 0.026 0.000 1.078 49 I CA 1.449 62.761 61.300 0.019 0.000 1.343 49 I CB -0.239 37.773 38.000 0.019 0.000 1.046 49 I HN 0.288 nan 8.210 nan 0.000 0.405 50 R N 0.244 120.763 120.500 0.032 0.000 2.080 50 R HA -0.248 4.090 4.340 -0.002 0.000 0.236 50 R C 2.279 178.618 176.300 0.066 0.000 1.137 50 R CA 2.001 58.128 56.100 0.045 0.000 0.943 50 R CB -0.482 29.844 30.300 0.044 0.000 0.846 50 R HN 0.409 nan 8.270 nan 0.000 0.431 51 E N 0.908 121.156 120.200 0.081 0.000 2.070 51 E HA -0.237 4.112 4.350 -0.002 0.000 0.197 51 E C 1.911 178.554 176.600 0.071 0.000 1.004 51 E CA 1.656 58.129 56.400 0.123 0.000 0.805 51 E CB -0.077 29.713 29.700 0.149 0.000 0.744 51 E HN 0.318 nan 8.360 nan 0.000 0.451 52 I N 0.989 121.578 120.570 0.033 0.000 2.163 52 I HA -0.243 3.926 4.170 -0.002 0.000 0.240 52 I C 2.808 178.917 176.117 -0.014 0.000 1.081 52 I CA 1.283 62.576 61.300 -0.012 0.000 1.353 52 I CB -0.582 37.398 38.000 -0.033 0.000 1.054 52 I HN 0.201 nan 8.210 nan 0.000 0.407 53 S N 1.560 117.263 115.700 0.004 0.000 2.399 53 S HA -0.100 4.368 4.470 -0.002 0.000 0.231 53 S C 1.946 176.548 174.600 0.003 0.000 1.022 53 S CA 0.999 59.202 58.200 0.006 0.000 0.983 53 S CB -0.786 62.423 63.200 0.015 0.000 0.803 53 S HN 0.413 nan 8.310 nan 0.000 0.480 54 L N -0.327 120.900 121.223 0.008 0.000 2.127 54 L HA 0.168 4.507 4.340 -0.002 0.000 0.203 54 L C 2.492 179.317 176.870 -0.075 0.000 1.080 54 L CA 0.399 55.242 54.840 0.005 0.000 0.768 54 L CB -0.549 41.553 42.059 0.070 0.000 0.924 54 L HN 0.256 nan 8.230 nan 0.000 0.444 55 L N 0.355 121.498 121.223 -0.134 0.000 2.131 55 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 55 L C 2.519 179.314 176.870 -0.125 0.000 1.092 55 L CA 1.637 56.339 54.840 -0.229 0.000 0.759 55 L CB -0.590 41.359 42.059 -0.183 0.000 0.903 55 L HN 0.145 nan 8.230 nan 0.000 0.435 56 K N -0.556 119.801 120.400 -0.071 0.000 2.147 56 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 56 K C 1.617 178.202 176.600 -0.026 0.000 1.049 56 K CA 1.406 57.665 56.287 -0.046 0.000 0.936 56 K CB -0.149 32.336 32.500 -0.026 0.000 0.722 56 K HN 0.498 nan 8.250 nan 0.000 0.446 57 E N 0.532 120.724 120.200 -0.014 0.000 2.478 57 E HA 0.031 4.379 4.350 -0.002 0.000 0.194 57 E C 0.155 176.782 176.600 0.045 0.000 1.045 57 E CA 0.166 56.583 56.400 0.029 0.000 0.868 57 E CB 0.196 29.924 29.700 0.048 0.000 0.885 57 E HN 0.218 nan 8.360 nan 0.000 0.505 58 L N 2.403 123.624 121.223 -0.003 0.000 2.417 58 L HA 0.237 4.576 4.340 -0.002 0.000 0.258 58 L C -0.060 176.754 176.870 -0.095 0.000 1.088 58 L CA -0.304 54.553 54.840 0.028 0.000 0.975 58 L CB 0.189 42.202 42.059 -0.076 0.000 1.341 58 L HN -0.015 nan 8.230 nan 0.000 0.431 59 N N 2.423 121.049 118.700 -0.123 0.000 2.527 59 N HA 0.217 4.956 4.740 -0.002 0.000 0.236 59 N C -1.249 173.978 175.510 -0.471 0.000 0.999 59 N CA -0.385 52.543 53.050 -0.203 0.000 0.935 59 N CB 0.691 39.121 38.487 -0.095 0.000 1.132 59 N HN 0.521 nan 8.380 nan 0.000 0.511 60 H N 3.146 121.873 119.070 -0.573 0.000 3.038 60 H HA 0.315 4.870 4.556 -0.002 0.000 0.362 60 H C -2.052 173.062 175.328 -0.356 0.000 1.167 60 H CA -1.214 54.416 56.048 -0.696 0.000 1.197 60 H CB 2.025 31.162 29.762 -1.042 0.000 1.840 60 H HN 0.328 nan 8.280 nan 0.000 0.540 61 P HA -0.051 nan 4.420 nan 0.000 0.228 61 P C -0.374 176.823 177.300 -0.172 0.000 1.151 61 P CA 1.026 63.905 63.100 -0.367 0.000 0.770 61 P CB 0.258 31.725 31.700 -0.388 0.000 0.786 62 N N -0.730 117.990 118.700 0.034 0.000 2.338 62 N HA 0.272 5.011 4.740 -0.002 0.000 0.251 62 N C -0.262 175.298 175.510 0.083 0.000 1.199 62 N CA -0.140 52.967 53.050 0.094 0.000 0.879 62 N CB 0.437 38.988 38.487 0.106 0.000 1.159 62 N HN 0.104 nan 8.380 nan 0.000 0.514 63 I N 0.834 121.438 120.570 0.057 0.000 2.466 63 I HA 0.254 4.423 4.170 -0.002 0.000 0.289 63 I C -0.117 176.008 176.117 0.015 0.000 1.026 63 I CA -1.202 60.133 61.300 0.059 0.000 1.078 63 I CB 2.266 40.281 38.000 0.024 0.000 1.249 63 I HN -0.233 nan 8.210 nan 0.000 0.429 64 V N 5.660 125.598 119.914 0.041 0.000 2.644 64 V HA -0.151 3.968 4.120 -0.002 0.000 0.303 64 V C 0.612 176.755 176.094 0.082 0.000 1.058 64 V CA 0.429 62.749 62.300 0.033 0.000 1.228 64 V CB -0.154 31.656 31.823 -0.022 0.000 0.861 64 V HN 0.663 nan 8.190 nan 0.000 0.484 65 K N 4.947 125.401 120.400 0.090 0.000 2.312 65 K HA 0.328 4.646 4.320 -0.002 0.000 0.287 65 K C -0.471 176.226 176.600 0.161 0.000 1.062 65 K CA -0.739 55.594 56.287 0.076 0.000 0.934 65 K CB 0.696 33.209 32.500 0.022 0.000 1.027 65 K HN 0.546 nan 8.250 nan 0.000 0.478 66 L N 6.823 128.093 121.223 0.078 0.000 2.456 66 L HA 0.109 4.448 4.340 -0.002 0.000 0.277 66 L C 0.158 176.952 176.870 -0.127 0.000 1.124 66 L CA 0.537 55.294 54.840 -0.139 0.000 0.880 66 L CB 0.280 42.217 42.059 -0.204 0.000 1.192 66 L HN 0.857 nan 8.230 nan 0.000 0.463 67 L N 3.024 124.166 121.223 -0.134 0.000 2.307 67 L HA 0.302 4.640 4.340 -0.002 0.000 0.211 67 L C 0.225 177.060 176.870 -0.058 0.000 1.099 67 L CA 0.289 55.096 54.840 -0.054 0.000 0.816 67 L CB -0.090 41.971 42.059 0.004 0.000 0.952 67 L HN 0.646 nan 8.230 nan 0.000 0.455 68 D N -2.091 118.240 120.400 -0.115 0.000 2.755 68 D HA 0.322 4.961 4.640 -0.002 0.000 0.277 68 D C -1.586 174.638 176.300 -0.127 0.000 1.261 68 D CA -0.219 53.737 54.000 -0.073 0.000 0.759 68 D CB 2.455 43.257 40.800 0.003 0.000 1.279 68 D HN -0.357 nan 8.370 nan 0.000 0.420 69 V N 2.215 122.088 119.914 -0.069 0.000 2.482 69 V HA 0.452 4.571 4.120 -0.002 0.000 0.295 69 V C -0.328 175.747 176.094 -0.032 0.000 1.026 69 V CA -0.763 61.474 62.300 -0.106 0.000 0.856 69 V CB 1.543 33.288 31.823 -0.130 0.000 1.001 69 V HN 0.390 nan 8.190 nan 0.000 0.424 70 I N 3.963 124.522 120.570 -0.020 0.000 2.321 70 I HA 0.467 4.636 4.170 -0.002 0.000 0.291 70 I C -0.078 176.057 176.117 0.030 0.000 0.998 70 I CA -0.355 60.996 61.300 0.084 0.000 1.227 70 I CB 0.878 38.968 38.000 0.149 0.000 1.368 70 I HN 0.619 nan 8.210 nan 0.000 0.466 71 H N 3.637 122.747 119.070 0.068 0.000 2.472 71 H HA 0.670 5.224 4.556 -0.002 0.000 0.335 71 H C 0.486 175.850 175.328 0.059 0.000 1.136 71 H CA -0.044 56.030 56.048 0.044 0.000 1.264 71 H CB 1.637 31.412 29.762 0.022 0.000 1.486 71 H HN 0.738 nan 8.280 nan 0.000 0.517 72 T N -1.110 113.543 114.554 0.166 0.000 2.696 72 T HA 0.416 4.765 4.350 -0.002 0.000 0.291 72 T C -0.739 174.012 174.700 0.085 0.000 1.095 72 T CA -1.369 60.801 62.100 0.116 0.000 1.026 72 T CB 0.968 69.899 68.868 0.105 0.000 1.390 72 T HN 0.472 nan 8.240 nan 0.000 0.513 73 E N 1.869 122.103 120.200 0.058 0.000 2.316 73 E HA 0.504 4.852 4.350 -0.002 0.000 0.275 73 E C 0.122 176.738 176.600 0.027 0.000 1.029 73 E CA -0.548 55.875 56.400 0.038 0.000 0.871 73 E CB 0.042 29.760 29.700 0.029 0.000 1.022 73 E HN 0.667 nan 8.360 nan 0.000 0.418 74 N N 1.021 119.727 118.700 0.011 0.000 2.976 74 N HA -0.175 4.564 4.740 -0.002 0.000 0.206 74 N C -0.777 174.710 175.510 -0.039 0.000 0.910 74 N CA 1.026 54.072 53.050 -0.006 0.000 1.030 74 N CB -1.001 37.489 38.487 0.006 0.000 1.019 74 N HN 0.528 nan 8.380 nan 0.000 0.577 75 K N -0.240 120.129 120.400 -0.053 0.000 2.557 75 K HA 0.530 4.849 4.320 -0.002 0.000 0.261 75 K C -1.735 174.751 176.600 -0.190 0.000 0.932 75 K CA -0.570 55.618 56.287 -0.165 0.000 0.829 75 K CB 2.209 34.587 32.500 -0.204 0.000 1.358 75 K HN -0.034 nan 8.250 nan 0.000 0.430 76 L N 3.472 124.507 121.223 -0.312 0.000 2.349 76 L HA 0.488 4.827 4.340 -0.002 0.000 0.278 76 L C -1.711 174.901 176.870 -0.430 0.000 0.996 76 L CA -0.382 54.276 54.840 -0.303 0.000 0.825 76 L CB 0.920 42.830 42.059 -0.249 0.000 1.243 76 L HN 0.518 nan 8.230 nan 0.000 0.412 77 Y N 4.995 125.218 120.300 -0.127 0.000 2.328 77 Y HA 0.506 5.055 4.550 -0.002 0.000 0.337 77 Y C -0.153 175.633 175.900 -0.191 0.000 1.008 77 Y CA -0.644 57.382 58.100 -0.123 0.000 1.129 77 Y CB 1.244 39.627 38.460 -0.127 0.000 1.185 77 Y HN 0.308 nan 8.280 nan 0.000 0.476 78 L N 4.986 126.165 121.223 -0.072 0.000 2.257 78 L HA 0.411 4.750 4.340 -0.002 0.000 0.290 78 L C -0.690 175.966 176.870 -0.356 0.000 1.044 78 L CA -0.953 53.697 54.840 -0.316 0.000 0.810 78 L CB 0.771 42.558 42.059 -0.453 0.000 1.193 78 L HN 0.364 nan 8.230 nan 0.000 0.425 79 V N 4.262 123.938 119.914 -0.397 0.000 2.385 79 V HA 0.348 4.467 4.120 -0.002 0.000 0.269 79 V C -0.097 175.808 176.094 -0.315 0.000 1.043 79 V CA -0.183 61.937 62.300 -0.299 0.000 0.906 79 V CB 0.515 32.186 31.823 -0.254 0.000 0.995 79 V HN 0.388 nan 8.190 nan 0.000 0.467 80 F N 2.094 122.028 119.950 -0.027 0.000 2.556 80 F HA 0.482 5.008 4.527 -0.002 0.000 0.327 80 F C 0.804 176.617 175.800 0.022 0.000 1.059 80 F CA -1.070 56.928 58.000 -0.003 0.000 0.953 80 F CB 1.248 40.250 39.000 0.004 0.000 1.227 80 F HN 0.624 nan 8.300 nan 0.000 0.478 81 E N 1.049 121.392 120.200 0.239 0.000 2.436 81 E HA 0.039 4.388 4.350 -0.002 0.000 0.262 81 E C -1.313 175.383 176.600 0.160 0.000 1.063 81 E CA -0.297 56.200 56.400 0.161 0.000 0.944 81 E CB 0.746 30.503 29.700 0.096 0.000 0.950 81 E HN 0.482 nan 8.360 nan 0.000 0.444 82 F N 2.840 122.776 119.950 -0.023 0.000 2.421 82 F HA 0.501 5.027 4.527 -0.002 0.000 0.337 82 F C -1.469 174.209 175.800 -0.205 0.000 1.105 82 F CA -0.903 57.026 58.000 -0.117 0.000 1.049 82 F CB 0.805 39.706 39.000 -0.165 0.000 1.139 82 F HN 0.386 nan 8.300 nan 0.000 0.479 83 L N 6.198 126.739 121.223 -1.136 0.000 2.464 83 L HA 0.306 4.645 4.340 -0.002 0.000 0.266 83 L C -0.180 176.058 176.870 -1.053 0.000 0.965 83 L CA -0.490 53.866 54.840 -0.806 0.000 0.833 83 L CB 2.018 43.895 42.059 -0.304 0.000 1.296 83 L HN 0.635 nan 8.230 nan 0.000 0.405 84 H N -0.124 118.478 119.070 -0.781 0.000 2.512 84 H HA 0.152 4.707 4.556 -0.002 0.000 0.279 84 H C 0.175 175.372 175.328 -0.219 0.000 0.999 84 H CA 0.388 56.133 56.048 -0.506 0.000 1.283 84 H CB 0.130 29.836 29.762 -0.092 0.000 1.421 84 H HN 0.625 nan 8.280 nan 0.000 0.554 85 Q N 0.293 120.052 119.800 -0.069 0.000 2.707 85 Q HA 0.333 4.672 4.340 -0.002 0.000 0.307 85 Q C -1.743 174.203 176.000 -0.090 0.000 0.934 85 Q CA -1.113 54.660 55.803 -0.051 0.000 0.753 85 Q CB 1.946 30.699 28.738 0.026 0.000 1.478 85 Q HN 0.186 nan 8.270 nan 0.000 0.458 86 D N -0.330 120.042 120.400 -0.047 0.000 2.374 86 D HA 0.306 4.944 4.640 -0.002 0.000 0.239 86 D C 0.258 176.558 176.300 0.000 0.000 0.991 86 D CA -0.892 53.070 54.000 -0.063 0.000 0.960 86 D CB 1.338 42.098 40.800 -0.065 0.000 1.284 86 D HN 0.494 nan 8.370 nan 0.000 0.512 87 L N 0.935 122.140 121.223 -0.031 0.000 2.093 87 L HA -0.015 4.323 4.340 -0.002 0.000 0.208 87 L C 2.088 179.054 176.870 0.159 0.000 1.085 87 L CA 1.784 56.667 54.840 0.072 0.000 0.755 87 L CB -0.698 41.352 42.059 -0.015 0.000 0.904 87 L HN 0.686 nan 8.230 nan 0.000 0.435 88 K N -0.100 120.347 120.400 0.078 0.000 2.009 88 K HA -0.284 4.034 4.320 -0.002 0.000 0.210 88 K C 2.329 178.986 176.600 0.094 0.000 1.049 88 K CA 2.102 58.439 56.287 0.084 0.000 0.929 88 K CB -0.282 32.247 32.500 0.049 0.000 0.714 88 K HN 0.284 nan 8.250 nan 0.000 0.440 89 K N -0.412 120.040 120.400 0.088 0.000 2.097 89 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 89 K C 2.020 178.700 176.600 0.134 0.000 1.049 89 K CA 1.320 57.659 56.287 0.087 0.000 0.933 89 K CB -0.302 32.240 32.500 0.071 0.000 0.717 89 K HN 0.189 nan 8.250 nan 0.000 0.442 90 F N 1.665 121.628 119.950 0.022 0.000 2.120 90 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 90 F C 1.861 177.691 175.800 0.051 0.000 1.095 90 F CA 1.784 59.809 58.000 0.042 0.000 1.249 90 F CB -0.145 38.891 39.000 0.060 0.000 0.995 90 F HN 0.027 nan 8.300 nan 0.000 0.480 91 M N -0.686 118.912 119.600 -0.004 0.000 2.288 91 M HA -0.115 4.363 4.480 -0.002 0.000 0.266 91 M C 1.629 177.879 176.300 -0.083 0.000 1.072 91 M CA 1.097 56.336 55.300 -0.102 0.000 1.132 91 M CB -0.584 32.038 32.600 0.038 0.000 1.386 91 M HN 0.034 nan 8.290 nan 0.000 0.432 92 D N 1.208 121.595 120.400 -0.023 0.000 2.077 92 D HA -0.067 4.572 4.640 -0.002 0.000 0.197 92 D C 2.075 178.350 176.300 -0.041 0.000 0.983 92 D CA 1.836 55.828 54.000 -0.013 0.000 0.841 92 D CB -0.278 40.532 40.800 0.016 0.000 0.992 92 D HN 0.270 nan 8.370 nan 0.000 0.450 93 A N 0.525 123.324 122.820 -0.035 0.000 1.872 93 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 93 A C 2.414 179.933 177.584 -0.108 0.000 1.187 93 A CA 1.730 53.739 52.037 -0.047 0.000 0.614 93 A CB -0.663 18.338 19.000 0.001 0.000 0.826 93 A HN 0.147 nan 8.150 nan 0.000 0.442 94 S N -1.491 114.076 115.700 -0.221 0.000 2.400 94 S HA 0.081 4.550 4.470 -0.002 0.000 0.232 94 S C 1.441 175.882 174.600 -0.264 0.000 1.025 94 S CA 1.908 59.920 58.200 -0.314 0.000 0.993 94 S CB -0.037 63.033 63.200 -0.217 0.000 0.808 94 S HN 1.483 nan 8.310 nan 0.000 0.478 95 A N -1.426 121.241 122.820 -0.254 0.000 2.412 95 A HA 0.087 4.406 4.320 -0.002 0.000 0.218 95 A C 1.019 178.494 177.584 -0.181 0.000 2.874 95 A CA 0.143 51.971 52.037 -0.348 0.000 1.545 95 A CB -1.074 17.617 19.000 -0.515 0.000 0.293 95 A HN 0.296 nan 8.150 nan 0.000 0.533 96 L N 0.827 121.976 121.223 -0.123 0.000 2.395 96 L HA 0.124 4.463 4.340 -0.002 0.000 0.218 96 L C 2.186 179.017 176.870 -0.065 0.000 1.130 96 L CA 2.615 57.408 54.840 -0.078 0.000 0.826 96 L CB -0.187 41.837 42.059 -0.057 0.000 0.941 96 L HN 0.515 nan 8.230 nan 0.000 0.451 97 T N -0.982 113.529 114.554 -0.072 0.000 2.915 97 T HA 0.294 4.643 4.350 -0.002 0.000 0.269 97 T C 0.899 175.569 174.700 -0.050 0.000 1.071 97 T CA 0.883 62.950 62.100 -0.054 0.000 1.132 97 T CB -0.396 68.442 68.868 -0.051 0.000 0.878 97 T HN 0.721 nan 8.240 nan 0.000 0.479 98 G N -0.060 108.700 108.800 -0.067 0.000 2.497 98 G HA2 0.044 4.003 3.960 -0.002 0.000 0.686 98 G HA3 0.044 4.003 3.960 -0.002 0.000 0.686 98 G C -1.093 173.781 174.900 -0.044 0.000 1.288 98 G CA -0.544 44.529 45.100 -0.046 0.000 0.899 98 G HN 0.456 nan 8.290 nan 0.000 0.608 99 I N 1.540 122.114 120.570 0.007 0.000 2.362 99 I HA 0.324 4.493 4.170 -0.002 0.000 0.289 99 I C -2.002 174.146 176.117 0.052 0.000 0.994 99 I CA -1.961 59.376 61.300 0.061 0.000 1.158 99 I CB 1.952 40.048 38.000 0.161 0.000 1.315 99 I HN 0.214 nan 8.210 nan 0.000 0.451 100 P HA 0.027 nan 4.420 nan 0.000 0.265 100 P C 0.991 178.305 177.300 0.023 0.000 1.187 100 P CA -0.081 63.030 63.100 0.018 0.000 0.766 100 P CB 0.988 32.689 31.700 0.002 0.000 0.820 101 L N 4.838 126.080 121.223 0.030 0.000 1.990 101 L HA -0.164 4.175 4.340 -0.002 0.000 0.213 101 L C -0.653 176.214 176.870 -0.006 0.000 1.072 101 L CA 2.410 57.280 54.840 0.051 0.000 0.755 101 L CB -1.537 40.546 42.059 0.040 0.000 0.889 101 L HN 0.416 nan 8.230 nan 0.000 0.432 102 P HA -0.239 nan 4.420 nan 0.000 0.217 102 P C 1.639 178.878 177.300 -0.101 0.000 1.151 102 P CA 1.434 64.484 63.100 -0.085 0.000 0.849 102 P CB -0.047 31.610 31.700 -0.072 0.000 0.787 103 L N -1.250 119.898 121.223 -0.124 0.000 2.156 103 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 103 L C 2.228 178.917 176.870 -0.302 0.000 1.095 103 L CA 1.386 56.051 54.840 -0.290 0.000 0.770 103 L CB -1.016 40.865 42.059 -0.298 0.000 0.914 103 L HN -0.134 nan 8.230 nan 0.000 0.439 104 I N -0.787 119.755 120.570 -0.047 0.000 2.179 104 I HA -0.321 3.847 4.170 -0.002 0.000 0.242 104 I C 2.404 178.636 176.117 0.191 0.000 1.088 104 I CA 1.281 62.663 61.300 0.136 0.000 1.357 104 I CB -0.378 37.786 38.000 0.274 0.000 1.051 104 I HN 0.203 nan 8.210 nan 0.000 0.409 105 K N 0.275 120.747 120.400 0.121 0.000 2.063 105 K HA -0.189 4.129 4.320 -0.002 0.000 0.208 105 K C 2.415 179.147 176.600 0.220 0.000 1.048 105 K CA 1.723 58.081 56.287 0.120 0.000 0.928 105 K CB -0.224 32.143 32.500 -0.223 0.000 0.713 105 K HN 0.131 nan 8.250 nan 0.000 0.442 106 S N -0.199 115.552 115.700 0.086 0.000 2.353 106 S HA -0.179 4.290 4.470 -0.002 0.000 0.222 106 S C 1.872 176.623 174.600 0.251 0.000 1.035 106 S CA 1.239 59.508 58.200 0.116 0.000 1.025 106 S CB -0.262 62.922 63.200 -0.026 0.000 0.902 106 S HN 0.248 nan 8.310 nan 0.000 0.440 107 Y N 1.086 121.434 120.300 0.080 0.000 2.114 107 Y HA -0.042 4.506 4.550 -0.002 0.000 0.284 107 Y C 2.380 178.307 175.900 0.044 0.000 1.143 107 Y CA 0.701 58.825 58.100 0.040 0.000 1.135 107 Y CB -1.431 37.053 38.460 0.040 0.000 0.980 107 Y HN 0.273 nan 8.280 nan 0.000 0.499 108 L N -0.704 120.687 121.223 0.280 0.000 2.042 108 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 108 L C 2.254 179.186 176.870 0.103 0.000 1.076 108 L CA 1.617 56.562 54.840 0.175 0.000 0.749 108 L CB -1.253 40.882 42.059 0.126 0.000 0.893 108 L HN 0.141 nan 8.230 nan 0.000 0.432 109 F N 0.159 120.030 119.950 -0.131 0.000 2.102 109 F HA -0.223 4.302 4.527 -0.002 0.000 0.298 109 F C 2.529 178.181 175.800 -0.247 0.000 1.105 109 F CA 1.865 59.557 58.000 -0.513 0.000 1.239 109 F CB -0.455 38.240 39.000 -0.509 0.000 0.991 109 F HN 0.241 nan 8.300 nan 0.000 0.474 110 Q N -0.058 119.682 119.800 -0.100 0.000 2.124 110 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 110 Q C 2.371 178.285 176.000 -0.144 0.000 0.977 110 Q CA 1.783 57.504 55.803 -0.136 0.000 0.850 110 Q CB -0.330 28.405 28.738 -0.004 0.000 0.901 110 Q HN 0.458 nan 8.270 nan 0.000 0.429 111 L N 0.164 121.323 121.223 -0.106 0.000 2.056 111 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 111 L C 2.296 179.080 176.870 -0.143 0.000 1.078 111 L CA 0.815 55.588 54.840 -0.111 0.000 0.749 111 L CB -0.363 41.652 42.059 -0.075 0.000 0.901 111 L HN 0.250 nan 8.230 nan 0.000 0.433 112 L N -0.658 120.468 121.223 -0.161 0.000 2.012 112 L HA -0.288 4.051 4.340 -0.002 0.000 0.210 112 L C 2.751 179.483 176.870 -0.229 0.000 1.073 112 L CA 1.500 56.235 54.840 -0.176 0.000 0.748 112 L CB -0.577 41.376 42.059 -0.178 0.000 0.891 112 L HN 0.328 nan 8.230 nan 0.000 0.431 113 Q N -0.397 119.209 119.800 -0.324 0.000 2.077 113 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 113 Q C 2.302 178.107 176.000 -0.326 0.000 0.989 113 Q CA 1.680 57.325 55.803 -0.264 0.000 0.853 113 Q CB -0.592 28.034 28.738 -0.187 0.000 0.907 113 Q HN 0.648 nan 8.270 nan 0.000 0.418 114 G N 0.930 109.574 108.800 -0.261 0.000 2.446 114 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 114 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 114 G C 1.359 176.133 174.900 -0.209 0.000 1.168 114 G CA 0.776 45.708 45.100 -0.280 0.000 0.771 114 G HN 0.223 nan 8.290 nan 0.000 0.551 115 L N 1.150 122.253 121.223 -0.201 0.000 2.109 115 L HA 0.275 4.613 4.340 -0.002 0.000 0.207 115 L C 3.103 179.757 176.870 -0.360 0.000 1.086 115 L CA 1.870 56.536 54.840 -0.290 0.000 0.760 115 L CB -0.632 41.252 42.059 -0.290 0.000 0.910 115 L HN 0.237 nan 8.230 nan 0.000 0.437 116 A N -1.035 121.669 122.820 -0.193 0.000 1.940 116 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 116 A C 2.279 179.871 177.584 0.014 0.000 1.176 116 A CA 1.923 53.926 52.037 -0.057 0.000 0.631 116 A CB -1.149 17.838 19.000 -0.021 0.000 0.814 116 A HN 0.505 nan 8.150 nan 0.000 0.446 117 F N 0.333 120.170 119.950 -0.188 0.000 2.102 117 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 117 F C 2.583 178.425 175.800 0.069 0.000 1.105 117 F CA 1.795 59.727 58.000 -0.113 0.000 1.239 117 F CB -0.528 38.190 39.000 -0.470 0.000 0.991 117 F HN 0.323 nan 8.300 nan 0.000 0.474 118 C N 0.111 119.531 119.300 0.200 0.000 2.393 118 C HA -0.263 4.196 4.460 -0.002 0.000 0.276 118 C C 2.728 177.926 174.990 0.346 0.000 1.215 118 C CA 1.466 60.645 59.018 0.269 0.000 1.743 118 C CB -1.616 26.288 27.740 0.273 0.000 2.044 118 C HN 0.526 nan 8.230 nan 0.000 0.464 119 H N 0.490 119.701 119.070 0.237 0.000 2.321 119 H HA -0.078 4.477 4.556 -0.002 0.000 0.300 119 H C 2.510 177.949 175.328 0.185 0.000 1.087 119 H CA 1.802 58.034 56.048 0.307 0.000 1.319 119 H CB -0.987 28.910 29.762 0.226 0.000 1.379 119 H HN 0.371 nan 8.280 nan 0.000 0.501 120 S N 0.080 115.888 115.700 0.181 0.000 2.420 120 S HA -0.161 4.308 4.470 -0.002 0.000 0.237 120 S C 0.799 175.218 174.600 -0.302 0.000 1.023 120 S CA 1.207 59.369 58.200 -0.063 0.000 0.991 120 S CB -0.219 62.898 63.200 -0.139 0.000 0.792 120 S HN 0.593 nan 8.310 nan 0.000 0.488 121 H N 0.421 119.378 119.070 -0.188 0.000 2.503 121 H HA 0.307 4.862 4.556 -0.002 0.000 0.296 121 H C 0.494 175.726 175.328 -0.159 0.000 1.097 121 H CA -0.140 55.791 56.048 -0.196 0.000 1.055 121 H CB -0.091 29.533 29.762 -0.229 0.000 1.580 121 H HN 0.250 nan 8.280 nan 0.000 0.546 122 R N -1.745 118.618 120.500 -0.227 0.000 3.502 122 R HA -0.157 4.182 4.340 -0.002 0.000 0.266 122 R C -1.515 174.598 176.300 -0.311 0.000 1.077 122 R CA 0.586 56.215 56.100 -0.785 0.000 0.718 122 R CB -3.281 26.488 30.300 -0.885 0.000 1.120 122 R HN 0.137 nan 8.270 nan 0.000 0.457 123 V N 1.239 121.285 119.914 0.221 0.000 2.409 123 V HA 0.461 4.580 4.120 -0.002 0.000 0.291 123 V C 0.591 177.046 176.094 0.601 0.000 1.020 123 V CA -0.839 61.696 62.300 0.392 0.000 0.848 123 V CB 1.701 33.732 31.823 0.347 0.000 0.990 123 V HN 0.295 nan 8.190 nan 0.000 0.430 124 L N 4.165 125.692 121.223 0.507 0.000 2.307 124 L HA 0.468 4.806 4.340 -0.002 0.000 0.282 124 L C 1.345 178.375 176.870 0.267 0.000 1.051 124 L CA -0.573 54.487 54.840 0.368 0.000 0.804 124 L CB 1.166 43.358 42.059 0.220 0.000 1.197 124 L HN 0.740 nan 8.230 nan 0.000 0.431 125 H N 4.522 123.669 119.070 0.127 0.000 2.306 125 H HA 0.059 4.614 4.556 -0.002 0.000 0.307 125 H C 0.621 175.905 175.328 -0.074 0.000 1.061 125 H CA 1.247 57.235 56.048 -0.099 0.000 1.359 125 H CB 0.578 30.195 29.762 -0.242 0.000 1.407 125 H HN 0.617 nan 8.280 nan 0.000 0.517 126 R N -0.089 120.537 120.500 0.211 0.000 3.936 126 R HA -0.161 4.178 4.340 -0.002 0.000 0.366 126 R C -0.795 175.582 176.300 0.127 0.000 1.158 126 R CA 0.973 57.153 56.100 0.133 0.000 0.969 126 R CB -1.873 28.481 30.300 0.091 0.000 1.504 126 R HN 0.324 nan 8.270 nan 0.000 0.538 127 D N 0.318 120.896 120.400 0.296 0.000 3.453 127 D HA 0.217 4.856 4.640 -0.002 0.000 0.312 127 D C -0.788 175.572 176.300 0.100 0.000 1.349 127 D CA -0.201 53.894 54.000 0.158 0.000 0.739 127 D CB 0.335 41.167 40.800 0.052 0.000 1.312 127 D HN 0.113 nan 8.370 nan 0.000 0.628 128 L N 2.103 123.293 121.223 -0.055 0.000 2.325 128 L HA 0.376 4.715 4.340 -0.002 0.000 0.284 128 L C 0.416 177.069 176.870 -0.363 0.000 1.089 128 L CA 0.160 54.825 54.840 -0.291 0.000 0.836 128 L CB 0.322 42.206 42.059 -0.291 0.000 1.184 128 L HN 0.057 nan 8.230 nan 0.000 0.444 129 K N 2.272 122.399 120.400 -0.455 0.000 2.556 129 K HA 0.490 4.809 4.320 -0.002 0.000 0.274 129 K C -2.711 173.642 176.600 -0.411 0.000 0.966 129 K CA -1.790 54.029 56.287 -0.782 0.000 0.865 129 K CB 1.561 33.617 32.500 -0.740 0.000 1.444 129 K HN -0.133 nan 8.250 nan 0.000 0.433 130 P HA -0.218 nan 4.420 nan 0.000 0.218 130 P C 1.134 178.371 177.300 -0.105 0.000 1.146 130 P CA 1.231 64.256 63.100 -0.124 0.000 0.813 130 P CB 0.219 31.918 31.700 -0.002 0.000 0.778 131 Q N -0.854 118.878 119.800 -0.113 0.000 2.170 131 Q HA -0.121 4.218 4.340 -0.002 0.000 0.203 131 Q C 0.856 176.791 176.000 -0.108 0.000 0.976 131 Q CA 1.032 56.782 55.803 -0.090 0.000 0.858 131 Q CB -0.238 28.445 28.738 -0.092 0.000 0.907 131 Q HN 0.235 nan 8.270 nan 0.000 0.433 132 N N -0.266 118.351 118.700 -0.137 0.000 2.313 132 N HA 0.132 4.870 4.740 -0.002 0.000 0.207 132 N C -0.880 174.541 175.510 -0.148 0.000 1.141 132 N CA 0.364 53.338 53.050 -0.127 0.000 0.830 132 N CB 0.496 38.924 38.487 -0.098 0.000 1.008 132 N HN 0.151 nan 8.380 nan 0.000 0.481 133 L N 1.288 122.414 121.223 -0.160 0.000 2.342 133 L HA 0.444 4.783 4.340 -0.002 0.000 0.276 133 L C -0.506 176.249 176.870 -0.190 0.000 0.997 133 L CA -0.431 54.298 54.840 -0.184 0.000 0.838 133 L CB 1.724 43.662 42.059 -0.202 0.000 1.224 133 L HN -0.207 nan 8.230 nan 0.000 0.416 134 L N 5.239 126.349 121.223 -0.188 0.000 2.307 134 L HA 0.584 4.923 4.340 -0.002 0.000 0.282 134 L C -0.037 176.697 176.870 -0.228 0.000 1.051 134 L CA -0.612 54.112 54.840 -0.193 0.000 0.804 134 L CB 1.695 43.645 42.059 -0.182 0.000 1.197 134 L HN 0.556 nan 8.230 nan 0.000 0.431 135 I N 0.239 120.674 120.570 -0.224 0.000 2.530 135 I HA 0.548 4.717 4.170 -0.002 0.000 0.297 135 I C -0.676 175.357 176.117 -0.140 0.000 1.011 135 I CA -0.756 60.396 61.300 -0.246 0.000 1.107 135 I CB 1.947 39.725 38.000 -0.369 0.000 1.285 135 I HN 0.573 nan 8.210 nan 0.000 0.436 136 N N 2.384 121.016 118.700 -0.113 0.000 2.563 136 N HA 0.362 5.101 4.740 -0.002 0.000 0.288 136 N C 0.470 175.855 175.510 -0.208 0.000 1.246 136 N CA -0.392 52.602 53.050 -0.093 0.000 0.946 136 N CB 0.696 39.201 38.487 0.031 0.000 1.213 136 N HN 0.694 nan 8.380 nan 0.000 0.578 137 T N -2.126 112.217 114.554 -0.352 0.000 3.118 137 T HA 0.052 4.401 4.350 -0.002 0.000 0.260 137 T C 0.414 175.047 174.700 -0.111 0.000 1.139 137 T CA 0.598 62.557 62.100 -0.236 0.000 1.085 137 T CB -0.215 68.487 68.868 -0.277 0.000 0.934 137 T HN 0.568 nan 8.240 nan 0.000 0.518 138 E N 1.133 121.285 120.200 -0.079 0.000 2.368 138 E HA 0.270 4.619 4.350 -0.002 0.000 0.188 138 E C 1.456 178.046 176.600 -0.015 0.000 1.061 138 E CA 0.102 56.481 56.400 -0.035 0.000 0.933 138 E CB -0.104 29.585 29.700 -0.017 0.000 1.091 138 E HN 0.625 nan 8.360 nan 0.000 0.458 139 G N 1.528 110.321 108.800 -0.011 0.000 2.168 139 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.263 139 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.263 139 G C 0.499 175.473 174.900 0.124 0.000 0.977 139 G CA 0.370 45.502 45.100 0.053 0.000 0.659 139 G HN 0.513 nan 8.290 nan 0.000 0.533 140 A N -0.540 122.300 122.820 0.033 0.000 2.340 140 A HA 0.812 5.131 4.320 -0.002 0.000 0.268 140 A C 0.071 177.592 177.584 -0.104 0.000 1.100 140 A CA 0.125 52.162 52.037 -0.000 0.000 0.803 140 A CB 0.923 19.906 19.000 -0.028 0.000 1.043 140 A HN 1.330 nan 8.150 nan 0.000 0.488 141 I N 0.602 121.079 120.570 -0.155 0.000 2.647 141 I HA 0.561 4.730 4.170 -0.002 0.000 0.295 141 I C -0.920 175.091 176.117 -0.176 0.000 1.078 141 I CA -0.559 60.563 61.300 -0.297 0.000 1.048 141 I CB 1.768 39.408 38.000 -0.598 0.000 1.239 141 I HN 0.743 nan 8.210 nan 0.000 0.421 142 K N 7.167 127.468 120.400 -0.166 0.000 2.508 142 K HA 0.517 4.836 4.320 -0.002 0.000 0.260 142 K C -1.542 175.010 176.600 -0.080 0.000 0.949 142 K CA -0.886 55.346 56.287 -0.093 0.000 0.834 142 K CB 2.419 34.881 32.500 -0.063 0.000 1.365 142 K HN 0.473 nan 8.250 nan 0.000 0.437 143 L N 2.032 123.248 121.223 -0.012 0.000 2.367 143 L HA 0.462 4.801 4.340 -0.002 0.000 0.275 143 L C 0.175 177.148 176.870 0.172 0.000 1.129 143 L CA -0.174 54.680 54.840 0.022 0.000 0.839 143 L CB 0.745 42.852 42.059 0.080 0.000 1.133 143 L HN 0.783 nan 8.230 nan 0.000 0.453 144 A N 2.102 124.981 122.820 0.098 0.000 2.486 144 A HA 0.585 4.904 4.320 -0.002 0.000 0.289 144 A C -0.602 177.071 177.584 0.149 0.000 1.176 144 A CA -0.430 51.681 52.037 0.124 0.000 0.757 144 A CB 1.281 20.232 19.000 -0.081 0.000 1.337 144 A HN 0.722 nan 8.150 nan 0.000 0.423 145 D N -1.553 118.901 120.400 0.090 0.000 3.620 145 D HA -0.148 4.490 4.640 -0.002 0.000 0.237 145 D C -0.709 175.530 176.300 -0.102 0.000 1.111 145 D CA 0.648 54.660 54.000 0.019 0.000 1.070 145 D CB -1.244 39.529 40.800 -0.045 0.000 0.891 145 D HN 0.420 nan 8.370 nan 0.000 0.412 146 F N 0.487 120.375 119.950 -0.104 0.000 2.664 146 F HA 0.332 4.858 4.527 -0.002 0.000 0.301 146 F C 2.307 178.034 175.800 -0.123 0.000 1.126 146 F CA 0.327 58.222 58.000 -0.174 0.000 1.373 146 F CB 0.290 39.263 39.000 -0.044 0.000 1.042 146 F HN 0.385 nan 8.300 nan 0.000 0.535 147 G N 0.257 109.063 108.800 0.010 0.000 2.469 147 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.220 147 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.220 147 G C 1.491 176.369 174.900 -0.037 0.000 1.136 147 G CA 0.775 45.874 45.100 -0.001 0.000 0.759 147 G HN 0.415 nan 8.290 nan 0.000 0.562 148 L N 0.684 121.842 121.223 -0.110 0.000 2.667 148 L HA 0.422 4.761 4.340 -0.002 0.000 0.232 148 L C 1.595 178.410 176.870 -0.093 0.000 1.138 148 L CA -0.504 54.283 54.840 -0.088 0.000 0.921 148 L CB 0.116 42.127 42.059 -0.080 0.000 1.180 148 L HN 0.223 nan 8.230 nan 0.000 0.487 149 A N 1.138 123.886 122.820 -0.120 0.000 2.406 149 A HA 0.432 4.750 4.320 -0.002 0.000 0.243 149 A C 0.194 177.807 177.584 0.048 0.000 1.082 149 A CA 0.104 52.123 52.037 -0.028 0.000 0.786 149 A CB 0.341 19.418 19.000 0.127 0.000 1.029 149 A HN 0.368 nan 8.150 nan 0.000 0.495 150 R N 0.533 121.082 120.500 0.081 0.000 2.604 150 R HA 0.585 4.923 4.340 -0.002 0.000 0.281 150 R C -0.716 175.622 176.300 0.063 0.000 1.020 150 R CA 0.315 56.429 56.100 0.022 0.000 0.899 150 R CB 1.149 31.401 30.300 -0.080 0.000 1.205 150 R HN 1.143 nan 8.270 nan 0.000 0.450 151 A N 4.870 127.700 122.820 0.017 0.000 2.454 151 A HA 0.451 4.770 4.320 -0.002 0.000 0.260 151 A C -0.453 177.129 177.584 -0.004 0.000 1.106 151 A CA -0.261 51.781 52.037 0.008 0.000 0.780 151 A CB -0.501 18.486 19.000 -0.023 0.000 1.044 151 A HN 0.638 nan 8.150 nan 0.000 0.498 152 F N 1.660 121.578 119.950 -0.054 0.000 2.483 152 F HA 0.836 5.362 4.527 -0.002 0.000 0.329 152 F C 0.466 176.290 175.800 0.040 0.000 1.064 152 F CA -0.738 57.245 58.000 -0.029 0.000 0.986 152 F CB 1.057 40.072 39.000 0.025 0.000 1.218 152 F HN 0.617 nan 8.300 nan 0.000 0.484 153 G N 0.321 109.314 108.800 0.321 0.000 2.489 153 G HA2 0.585 4.544 3.960 -0.002 0.000 0.327 153 G HA3 0.585 4.544 3.960 -0.002 0.000 0.327 153 G C -1.907 173.143 174.900 0.250 0.000 1.189 153 G CA -1.068 44.134 45.100 0.169 0.000 0.962 153 G HN 0.701 nan 8.290 nan 0.000 0.486 154 V N 2.878 122.861 119.914 0.114 0.000 2.349 154 V HA 0.359 4.478 4.120 -0.002 0.000 0.284 154 V C -1.492 174.620 176.094 0.030 0.000 1.014 154 V CA -1.031 61.328 62.300 0.100 0.000 0.826 154 V CB 0.788 32.649 31.823 0.064 0.000 1.009 154 V HN 0.796 nan 8.190 nan 0.000 0.431 155 P HA 0.440 nan 4.420 nan 0.000 0.276 155 P C -0.139 177.147 177.300 -0.024 0.000 1.252 155 P CA -0.325 62.757 63.100 -0.030 0.000 0.802 155 P CB 0.968 32.588 31.700 -0.134 0.000 1.035 156 V N -1.085 118.805 119.914 -0.040 0.000 3.178 156 V HA 0.192 4.311 4.120 -0.002 0.000 0.306 156 V C 0.831 176.791 176.094 -0.223 0.000 1.107 156 V CA -0.322 61.962 62.300 -0.026 0.000 1.195 156 V CB -0.186 31.585 31.823 -0.086 0.000 0.993 156 V HN 0.468 nan 8.190 nan 0.000 0.493 157 R N 0.662 120.993 120.500 -0.282 0.000 2.602 157 R HA 0.441 4.779 4.340 -0.002 0.000 0.237 157 R C 0.057 176.028 176.300 -0.550 0.000 1.219 157 R CA -0.653 55.294 56.100 -0.256 0.000 1.121 157 R CB 0.940 31.193 30.300 -0.078 0.000 1.408 157 R HN 0.877 nan 8.270 nan 0.000 0.559 158 T N 1.714 116.115 114.554 -0.254 0.000 2.834 158 T HA 0.193 4.542 4.350 -0.002 0.000 0.298 158 T C -0.830 173.656 174.700 -0.357 0.000 0.966 158 T CA 0.510 62.406 62.100 -0.340 0.000 1.141 158 T CB 0.010 68.770 68.868 -0.180 0.000 0.905 158 T HN 0.183 nan 8.240 nan 0.000 0.535 162 E N 2.162 122.247 120.200 -0.191 0.000 2.127 162 E HA 0.384 4.733 4.350 -0.002 0.000 0.262 162 E C 0.400 176.966 176.600 -0.058 0.000 1.144 162 E CA -0.046 56.261 56.400 -0.155 0.000 1.144 162 E CB 2.047 31.606 29.700 -0.234 0.000 1.297 162 E HN 0.259 nan 8.360 nan 0.000 0.469 163 V N 1.133 121.030 119.914 -0.028 0.000 3.103 163 V HA 0.174 4.293 4.120 -0.002 0.000 0.229 163 V C 0.236 176.325 176.094 -0.008 0.000 1.304 163 V CA 0.173 62.467 62.300 -0.009 0.000 1.298 163 V CB 0.886 32.734 31.823 0.041 0.000 1.093 163 V HN 0.211 nan 8.190 nan 0.000 0.489 164 V N 1.281 121.188 119.914 -0.012 0.000 2.617 164 V HA 0.358 4.476 4.120 -0.002 0.000 0.298 164 V C 0.453 176.584 176.094 0.061 0.000 1.048 164 V CA -0.383 61.942 62.300 0.041 0.000 0.964 164 V CB 1.267 33.132 31.823 0.070 0.000 1.004 164 V HN 0.430 nan 8.190 nan 0.000 0.466 165 T N 4.155 118.762 114.554 0.088 0.000 2.933 165 T HA 0.002 4.351 4.350 -0.002 0.000 0.306 165 T C 1.105 175.896 174.700 0.151 0.000 1.045 165 T CA 0.068 62.219 62.100 0.086 0.000 1.143 165 T CB 0.361 69.291 68.868 0.104 0.000 1.003 165 T HN 0.590 nan 8.240 nan 0.000 0.540 166 L N 3.627 124.890 121.223 0.066 0.000 2.013 166 L HA -0.084 4.255 4.340 -0.002 0.000 0.212 166 L C 1.865 178.874 176.870 0.232 0.000 1.073 166 L CA 1.907 56.812 54.840 0.109 0.000 0.753 166 L CB -0.663 41.442 42.059 0.077 0.000 0.890 166 L HN 0.750 nan 8.230 nan 0.000 0.432 167 W N -0.923 120.352 121.300 -0.042 0.000 2.350 167 W HA -0.195 4.464 4.660 -0.002 0.000 0.289 167 W C 1.994 178.331 176.519 -0.303 0.000 1.215 167 W CA 0.960 58.149 57.345 -0.259 0.000 1.236 167 W CB -1.159 27.967 29.460 -0.556 0.000 1.130 167 W HN 0.282 nan 8.180 nan 0.000 0.541 168 Y N -1.102 119.434 120.300 0.392 0.000 2.507 168 Y HA 0.267 4.816 4.550 -0.002 0.000 0.254 168 Y C 1.174 177.311 175.900 0.395 0.000 1.171 168 Y CA -0.577 57.740 58.100 0.361 0.000 1.238 168 Y CB -0.326 38.270 38.460 0.227 0.000 1.148 168 Y HN -0.331 nan 8.280 nan 0.000 0.525 169 R N 1.755 122.474 120.500 0.365 0.000 2.265 169 R HA 0.591 4.930 4.340 -0.002 0.000 0.314 169 R C 0.067 176.313 176.300 -0.090 0.000 1.053 169 R CA -0.313 55.879 56.100 0.153 0.000 0.931 169 R CB 0.531 30.869 30.300 0.064 0.000 1.024 169 R HN 0.213 nan 8.270 nan 0.000 0.457 170 A N 6.144 128.778 122.820 -0.310 0.000 2.445 170 A HA 0.227 4.546 4.320 -0.002 0.000 0.242 170 A C -1.645 175.566 177.584 -0.621 0.000 1.075 170 A CA -1.313 50.208 52.037 -0.861 0.000 0.777 170 A CB 0.169 18.916 19.000 -0.422 0.000 1.013 170 A HN 0.695 nan 8.150 nan 0.000 0.493 171 P HA -0.191 nan 4.420 nan 0.000 0.217 171 P C 1.169 178.541 177.300 0.119 0.000 1.150 171 P CA 1.562 64.545 63.100 -0.195 0.000 0.832 171 P CB 0.005 31.729 31.700 0.040 0.000 0.787 172 E N 0.522 120.831 120.200 0.181 0.000 2.153 172 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 172 E C 2.027 178.729 176.600 0.169 0.000 0.988 172 E CA 1.074 57.691 56.400 0.362 0.000 0.811 172 E CB -1.161 28.776 29.700 0.396 0.000 0.746 172 E HN 0.296 nan 8.360 nan 0.000 0.466 173 I N 1.029 121.615 120.570 0.027 0.000 2.193 173 I HA -0.222 3.947 4.170 -0.002 0.000 0.240 173 I C 2.769 178.898 176.117 0.020 0.000 1.084 173 I CA 0.684 61.977 61.300 -0.011 0.000 1.365 173 I CB -0.356 37.544 38.000 -0.166 0.000 1.064 173 I HN -0.004 nan 8.210 nan 0.000 0.410 174 L N 0.549 121.760 121.223 -0.021 0.000 2.064 174 L HA -0.253 4.086 4.340 -0.002 0.000 0.216 174 L C 2.126 179.021 176.870 0.042 0.000 1.077 174 L CA 1.497 56.326 54.840 -0.017 0.000 0.766 174 L CB -0.566 41.441 42.059 -0.087 0.000 0.890 174 L HN 0.308 nan 8.230 nan 0.000 0.435 175 L N 0.102 121.385 121.223 0.099 0.000 2.660 175 L HA 0.110 4.449 4.340 -0.002 0.000 0.238 175 L C 1.273 178.197 176.870 0.090 0.000 1.161 175 L CA 0.221 55.144 54.840 0.138 0.000 0.937 175 L CB -0.818 41.343 42.059 0.170 0.000 1.122 175 L HN 0.484 nan 8.230 nan 0.000 0.435 176 G N 0.790 109.631 108.800 0.068 0.000 2.305 176 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.287 176 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.287 176 G C 0.576 175.494 174.900 0.029 0.000 1.036 176 G CA 0.189 45.309 45.100 0.034 0.000 0.887 176 G HN 0.604 nan 8.290 nan 0.000 0.505 177 C N -0.539 118.812 119.300 0.085 0.000 2.502 177 C HA 0.423 4.882 4.460 -0.002 0.000 0.404 177 C C 1.968 176.952 174.990 -0.009 0.000 1.409 177 C CA -0.106 58.959 59.018 0.078 0.000 1.648 177 C CB 0.745 28.607 27.740 0.204 0.000 2.571 177 C HN 0.613 nan 8.230 nan 0.000 0.601 178 K N 1.769 122.051 120.400 -0.198 0.000 2.155 178 K HA -0.041 4.278 4.320 -0.002 0.000 0.203 178 K C -0.135 176.150 176.600 -0.525 0.000 1.052 178 K CA 1.458 57.467 56.287 -0.464 0.000 0.948 178 K CB -0.439 31.585 32.500 -0.794 0.000 0.728 178 K HN 0.842 nan 8.250 nan 0.000 0.448 179 Y N 0.817 121.099 120.300 -0.029 0.000 2.341 179 Y HA 0.340 4.889 4.550 -0.002 0.000 0.338 179 Y C -0.077 175.846 175.900 0.039 0.000 0.965 179 Y CA -2.162 55.874 58.100 -0.105 0.000 1.108 179 Y CB 1.110 39.522 38.460 -0.079 0.000 1.180 179 Y HN 0.067 nan 8.280 nan 0.000 0.458 180 Y N -0.634 119.757 120.300 0.151 0.000 2.665 180 Y HA 0.908 5.456 4.550 -0.002 0.000 0.336 180 Y C -0.332 175.612 175.900 0.074 0.000 1.085 180 Y CA -1.293 56.878 58.100 0.119 0.000 1.096 180 Y CB 1.806 40.335 38.460 0.114 0.000 1.301 180 Y HN 0.513 nan 8.280 nan 0.000 0.493 181 S N -1.188 114.658 115.700 0.244 0.000 3.211 181 S HA 0.217 4.686 4.470 -0.002 0.000 0.320 181 S C 0.897 175.417 174.600 -0.132 0.000 1.225 181 S CA -0.006 58.154 58.200 -0.066 0.000 1.044 181 S CB 0.351 63.437 63.200 -0.191 0.000 1.410 181 S HN 1.157 nan 8.310 nan 0.000 0.640 182 T N 0.994 115.291 114.554 -0.428 0.000 2.760 182 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 182 T C 1.802 176.431 174.700 -0.119 0.000 1.047 182 T CA 1.972 63.749 62.100 -0.539 0.000 1.139 182 T CB -1.083 67.319 68.868 -0.776 0.000 0.855 182 T HN 0.841 nan 8.240 nan 0.000 0.471 183 A N 1.793 124.602 122.820 -0.019 0.000 2.024 183 A HA 0.056 4.374 4.320 -0.002 0.000 0.220 183 A C 2.743 180.422 177.584 0.157 0.000 1.164 183 A CA 1.808 53.898 52.037 0.089 0.000 0.643 183 A CB -1.153 17.892 19.000 0.075 0.000 0.806 183 A HN 0.961 nan 8.150 nan 0.000 0.451 184 V N -2.050 117.944 119.914 0.134 0.000 2.594 184 V HA -0.203 3.916 4.120 -0.002 0.000 0.253 184 V C 1.606 177.826 176.094 0.210 0.000 1.069 184 V CA 2.603 64.986 62.300 0.139 0.000 1.082 184 V CB -0.659 31.177 31.823 0.021 0.000 0.680 184 V HN 0.399 nan 8.190 nan 0.000 0.469 185 D N 0.254 120.783 120.400 0.216 0.000 2.183 185 D HA 0.056 4.694 4.640 -0.002 0.000 0.205 185 D C 2.209 178.640 176.300 0.219 0.000 0.962 185 D CA 1.117 55.255 54.000 0.230 0.000 0.849 185 D CB -0.014 40.978 40.800 0.320 0.000 0.978 185 D HN 0.411 nan 8.370 nan 0.000 0.488 186 I N 0.576 121.293 120.570 0.244 0.000 2.226 186 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 186 I C 2.374 178.618 176.117 0.211 0.000 1.100 186 I CA 0.800 62.220 61.300 0.201 0.000 1.374 186 I CB -0.896 37.218 38.000 0.189 0.000 1.057 186 I HN 0.283 nan 8.210 nan 0.000 0.413 187 W N 2.301 123.660 121.300 0.098 0.000 2.317 187 W HA -0.269 4.390 4.660 -0.002 0.000 0.318 187 W C 2.668 179.278 176.519 0.151 0.000 1.227 187 W CA 2.224 59.635 57.345 0.110 0.000 1.269 187 W CB -0.391 29.122 29.460 0.089 0.000 1.155 187 W HN 0.134 nan 8.180 nan 0.000 0.484 188 S N 1.305 117.231 115.700 0.377 0.000 2.370 188 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 188 S C 2.000 176.696 174.600 0.160 0.000 1.033 188 S CA 1.563 59.950 58.200 0.312 0.000 1.011 188 S CB -0.948 62.401 63.200 0.249 0.000 0.852 188 S HN 0.276 nan 8.310 nan 0.000 0.457 189 L N 1.044 122.325 121.223 0.096 0.000 2.042 189 L HA -0.127 4.211 4.340 -0.002 0.000 0.210 189 L C 2.746 179.661 176.870 0.075 0.000 1.076 189 L CA 1.450 56.325 54.840 0.060 0.000 0.749 189 L CB -1.283 40.803 42.059 0.044 0.000 0.893 189 L HN 0.479 nan 8.230 nan 0.000 0.432 190 G N -0.923 107.883 108.800 0.011 0.000 2.440 190 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 190 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 190 G C 1.637 176.464 174.900 -0.122 0.000 1.154 190 G CA 0.943 46.010 45.100 -0.054 0.000 0.767 190 G HN 0.422 nan 8.290 nan 0.000 0.552 191 C N 0.338 119.537 119.300 -0.169 0.000 2.429 191 C HA 0.022 4.481 4.460 -0.002 0.000 0.277 191 C C 2.851 177.876 174.990 0.058 0.000 1.262 191 C CA 0.545 59.492 59.018 -0.117 0.000 1.733 191 C CB -0.999 26.773 27.740 0.052 0.000 2.010 191 C HN 0.479 nan 8.230 nan 0.000 0.483 192 I N 0.030 120.703 120.570 0.173 0.000 2.252 192 I HA -0.185 3.983 4.170 -0.002 0.000 0.245 192 I C 2.465 178.700 176.117 0.198 0.000 1.102 192 I CA 1.361 62.769 61.300 0.180 0.000 1.385 192 I CB -0.601 37.457 38.000 0.096 0.000 1.064 192 I HN 0.236 nan 8.210 nan 0.000 0.414 193 F N 2.429 122.377 119.950 -0.004 0.000 2.025 193 F HA -0.335 4.191 4.527 -0.002 0.000 0.297 193 F C 2.562 178.326 175.800 -0.059 0.000 1.132 193 F CA 1.432 59.423 58.000 -0.016 0.000 1.191 193 F CB -1.156 37.806 39.000 -0.063 0.000 0.963 193 F HN 0.080 nan 8.300 nan 0.000 0.481 194 A N -0.100 122.594 122.820 -0.210 0.000 1.929 194 A HA -0.366 3.953 4.320 -0.002 0.000 0.221 194 A C 2.312 179.781 177.584 -0.192 0.000 1.211 194 A CA 2.461 54.283 52.037 -0.358 0.000 0.657 194 A CB -1.331 17.413 19.000 -0.428 0.000 0.827 194 A HN 0.663 nan 8.150 nan 0.000 0.462 195 E N -0.964 119.192 120.200 -0.072 0.000 2.107 195 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 195 E C 2.093 178.723 176.600 0.050 0.000 0.982 195 E CA 0.948 57.339 56.400 -0.014 0.000 0.809 195 E CB -0.189 29.553 29.700 0.070 0.000 0.756 195 E HN 0.689 nan 8.360 nan 0.000 0.459 196 M N 0.210 119.886 119.600 0.127 0.000 2.202 196 M HA -0.177 4.302 4.480 -0.002 0.000 0.262 196 M C 2.208 178.579 176.300 0.118 0.000 1.063 196 M CA 1.071 56.477 55.300 0.177 0.000 1.097 196 M CB -0.110 32.663 32.600 0.290 0.000 1.382 196 M HN 0.103 nan 8.290 nan 0.000 0.413 197 V N -0.130 119.818 119.914 0.057 0.000 2.346 197 V HA -0.176 3.943 4.120 -0.002 0.000 0.244 197 V C 2.512 178.584 176.094 -0.036 0.000 1.037 197 V CA 2.263 64.567 62.300 0.006 0.000 1.029 197 V CB -1.051 30.714 31.823 -0.097 0.000 0.663 197 V HN 0.609 nan 8.190 nan 0.000 0.454 198 T N -3.072 111.437 114.554 -0.076 0.000 3.065 198 T HA 0.057 4.406 4.350 -0.002 0.000 0.252 198 T C 1.153 175.814 174.700 -0.065 0.000 1.099 198 T CA 0.059 62.106 62.100 -0.089 0.000 1.063 198 T CB -0.203 68.582 68.868 -0.138 0.000 0.948 198 T HN 0.342 nan 8.240 nan 0.000 0.506 199 R N 1.234 121.713 120.500 -0.035 0.000 3.610 199 R HA -0.170 4.169 4.340 -0.002 0.000 0.274 199 R C 0.033 176.314 176.300 -0.033 0.000 1.123 199 R CA 1.111 57.201 56.100 -0.017 0.000 0.747 199 R CB -1.470 28.814 30.300 -0.026 0.000 1.149 199 R HN 0.763 nan 8.270 nan 0.000 0.471 200 R N -0.843 119.615 120.500 -0.071 0.000 2.673 200 R HA 0.689 5.027 4.340 -0.002 0.000 0.281 200 R C -0.700 175.499 176.300 -0.168 0.000 0.991 200 R CA -0.221 55.814 56.100 -0.107 0.000 0.896 200 R CB 1.583 31.804 30.300 -0.132 0.000 1.201 200 R HN 0.043 nan 8.270 nan 0.000 0.457 201 A N 2.732 125.416 122.820 -0.227 0.000 2.561 201 A HA 0.046 4.365 4.320 -0.002 0.000 0.234 201 A C 0.946 178.261 177.584 -0.449 0.000 1.055 201 A CA -0.378 51.453 52.037 -0.342 0.000 0.756 201 A CB 0.249 18.859 19.000 -0.651 0.000 0.986 201 A HN 0.777 nan 8.150 nan 0.000 0.505 202 L N 1.492 122.408 121.223 -0.512 0.000 2.095 202 L HA 0.202 4.541 4.340 -0.002 0.000 0.204 202 L C 0.082 176.520 176.870 -0.721 0.000 1.080 202 L CA 1.745 56.147 54.840 -0.731 0.000 0.759 202 L CB -0.250 41.180 42.059 -1.048 0.000 0.914 202 L HN 0.583 nan 8.230 nan 0.000 0.439 203 F N 1.229 120.964 119.950 -0.358 0.000 2.550 203 F HA 0.418 4.944 4.527 -0.002 0.000 0.348 203 F C -2.085 173.384 175.800 -0.553 0.000 1.219 203 F CA -3.044 54.761 58.000 -0.325 0.000 1.203 203 F CB 0.171 39.087 39.000 -0.139 0.000 1.436 203 F HN 0.012 nan 8.300 nan 0.000 0.541 204 P HA 0.155 nan 4.420 nan 0.000 0.220 204 P C 0.657 177.711 177.300 -0.410 0.000 1.806 204 P CA 0.257 62.633 63.100 -1.207 0.000 0.976 204 P CB 0.282 31.303 31.700 -1.132 0.000 1.952 205 G N 0.745 109.492 108.800 -0.089 0.000 2.572 205 G HA2 0.120 4.079 3.960 -0.002 0.000 0.261 205 G HA3 0.120 4.079 3.960 -0.002 0.000 0.261 205 G C 0.269 175.296 174.900 0.211 0.000 1.197 205 G CA -0.298 44.837 45.100 0.058 0.000 0.870 205 G HN 0.125 nan 8.290 nan 0.000 0.548 206 D N -1.335 119.126 120.400 0.103 0.000 2.449 206 D HA 0.141 4.780 4.640 -0.002 0.000 0.210 206 D C 0.993 177.318 176.300 0.041 0.000 1.094 206 D CA 0.625 54.684 54.000 0.099 0.000 0.846 206 D CB 0.766 41.607 40.800 0.069 0.000 1.003 206 D HN 0.454 nan 8.370 nan 0.000 0.504 207 S N -1.177 114.524 115.700 0.003 0.000 2.625 207 S HA 0.338 4.806 4.470 -0.002 0.000 0.271 207 S C 0.708 175.264 174.600 -0.072 0.000 1.161 207 S CA -0.753 57.427 58.200 -0.033 0.000 0.820 207 S CB 2.447 65.615 63.200 -0.053 0.000 1.137 207 S HN -0.201 nan 8.310 nan 0.000 0.470 208 E N -0.159 119.990 120.200 -0.085 0.000 2.058 208 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 208 E C 1.583 178.038 176.600 -0.242 0.000 0.997 208 E CA 1.402 57.730 56.400 -0.121 0.000 0.801 208 E CB -0.250 29.402 29.700 -0.079 0.000 0.746 208 E HN 0.562 nan 8.360 nan 0.000 0.450 209 I N 1.545 121.936 120.570 -0.298 0.000 2.252 209 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 209 I C 1.934 177.605 176.117 -0.743 0.000 1.102 209 I CA 1.453 62.407 61.300 -0.576 0.000 1.385 209 I CB -0.157 37.549 38.000 -0.489 0.000 1.064 209 I HN 0.017 nan 8.210 nan 0.000 0.414 210 D N -0.437 119.718 120.400 -0.407 0.000 2.123 210 D HA -0.289 4.350 4.640 -0.002 0.000 0.196 210 D C 2.134 178.291 176.300 -0.237 0.000 0.992 210 D CA 1.489 55.336 54.000 -0.255 0.000 0.833 210 D CB -0.097 40.635 40.800 -0.114 0.000 0.954 210 D HN 0.362 nan 8.370 nan 0.000 0.455 211 Q N -0.118 119.545 119.800 -0.228 0.000 2.016 211 Q HA -0.027 4.312 4.340 -0.002 0.000 0.200 211 Q C 2.362 178.151 176.000 -0.351 0.000 0.978 211 Q CA 1.201 56.885 55.803 -0.199 0.000 0.833 211 Q CB -0.517 28.154 28.738 -0.112 0.000 0.895 211 Q HN 0.405 nan 8.270 nan 0.000 0.427 212 L N -0.497 120.441 121.223 -0.475 0.000 1.978 212 L HA -0.232 4.107 4.340 -0.002 0.000 0.218 212 L C 2.220 178.570 176.870 -0.866 0.000 1.075 212 L CA 1.425 55.810 54.840 -0.758 0.000 0.767 212 L CB -0.577 40.943 42.059 -0.898 0.000 0.890 212 L HN 0.297 nan 8.230 nan 0.000 0.434 213 F N 0.088 119.614 119.950 -0.707 0.000 2.171 213 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 213 F C 2.723 178.199 175.800 -0.540 0.000 1.090 213 F CA 1.152 58.843 58.000 -0.515 0.000 1.293 213 F CB -1.084 37.793 39.000 -0.206 0.000 1.013 213 F HN 0.026 nan 8.300 nan 0.000 0.486 214 R N 0.144 120.506 120.500 -0.230 0.000 2.083 214 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 214 R C 2.311 178.463 176.300 -0.248 0.000 1.137 214 R CA 1.585 57.555 56.100 -0.217 0.000 0.951 214 R CB -0.588 29.635 30.300 -0.129 0.000 0.851 214 R HN 0.247 nan 8.270 nan 0.000 0.434 215 I N 0.005 120.297 120.570 -0.463 0.000 2.127 215 I HA -0.304 3.865 4.170 -0.002 0.000 0.241 215 I C 1.838 178.028 176.117 0.120 0.000 1.075 215 I CA 1.198 62.186 61.300 -0.519 0.000 1.334 215 I CB -0.326 37.383 38.000 -0.484 0.000 1.040 215 I HN 0.066 nan 8.210 nan 0.000 0.405 216 F N 1.243 121.207 119.950 0.024 0.000 2.147 216 F HA -0.233 4.293 4.527 -0.002 0.000 0.301 216 F C 2.575 178.372 175.800 -0.005 0.000 1.084 216 F CA 1.450 59.534 58.000 0.140 0.000 1.268 216 F CB -1.191 37.960 39.000 0.251 0.000 1.009 216 F HN 0.102 nan 8.300 nan 0.000 0.486 217 R N -1.272 119.127 120.500 -0.169 0.000 2.276 217 R HA 0.020 4.359 4.340 -0.002 0.000 0.196 217 R C 1.835 178.072 176.300 -0.105 0.000 0.961 217 R CA 1.087 56.941 56.100 -0.409 0.000 1.024 217 R CB -0.295 29.545 30.300 -0.768 0.000 0.940 217 R HN 0.170 nan 8.270 nan 0.000 0.480 218 T N 0.394 114.966 114.554 0.030 0.000 3.010 218 T HA 0.153 4.502 4.350 -0.002 0.000 0.252 218 T C 1.420 176.217 174.700 0.163 0.000 1.047 218 T CA 0.626 62.785 62.100 0.098 0.000 1.140 218 T CB 0.309 69.336 68.868 0.265 0.000 0.885 218 T HN 0.090 nan 8.240 nan 0.000 0.464 219 L N 0.355 121.739 121.223 0.268 0.000 2.858 219 L HA 0.439 4.778 4.340 -0.002 0.000 0.251 219 L C 1.000 178.113 176.870 0.405 0.000 1.149 219 L CA -0.417 54.624 54.840 0.336 0.000 0.955 219 L CB 0.068 42.288 42.059 0.268 0.000 1.289 219 L HN 0.384 nan 8.230 nan 0.000 0.542 220 G N 0.596 109.597 108.800 0.335 0.000 2.733 220 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 220 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 220 G C -0.289 174.723 174.900 0.186 0.000 1.373 220 G CA -0.753 44.508 45.100 0.268 0.000 0.838 220 G HN -0.036 nan 8.290 nan 0.000 0.588 221 T N 4.355 118.921 114.554 0.021 0.000 2.814 221 T HA 0.533 4.881 4.350 -0.002 0.000 0.297 221 T C -1.478 172.981 174.700 -0.402 0.000 0.956 221 T CA -0.066 61.773 62.100 -0.435 0.000 1.123 221 T CB 1.333 70.009 68.868 -0.320 0.000 0.902 221 T HN 0.652 nan 8.240 nan 0.000 0.528 222 P HA 0.294 nan 4.420 nan 0.000 0.275 222 P C -0.852 176.308 177.300 -0.233 0.000 1.227 222 P CA -0.447 62.374 63.100 -0.465 0.000 0.781 222 P CB 0.823 32.107 31.700 -0.692 0.000 0.906 223 D N 0.516 120.841 120.400 -0.126 0.000 2.666 223 D HA 0.192 4.831 4.640 -0.002 0.000 0.252 223 D C 0.886 177.132 176.300 -0.089 0.000 1.143 223 D CA -0.525 53.410 54.000 -0.108 0.000 1.096 223 D CB 0.149 40.911 40.800 -0.062 0.000 1.260 223 D HN 0.135 nan 8.370 nan 0.000 0.633 224 E N -0.627 119.517 120.200 -0.093 0.000 2.274 224 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 224 E C 1.975 178.580 176.600 0.007 0.000 0.996 224 E CA 0.354 56.713 56.400 -0.068 0.000 0.840 224 E CB -0.047 29.602 29.700 -0.085 0.000 0.772 224 E HN 0.294 nan 8.360 nan 0.000 0.491 225 V N 0.460 120.385 119.914 0.018 0.000 2.323 225 V HA -0.167 3.951 4.120 -0.002 0.000 0.244 225 V C 2.424 178.573 176.094 0.092 0.000 1.041 225 V CA 1.099 63.427 62.300 0.048 0.000 1.025 225 V CB -0.278 31.566 31.823 0.035 0.000 0.656 225 V HN 0.066 nan 8.190 nan 0.000 0.451 226 V N -1.998 117.975 119.914 0.098 0.000 2.453 226 V HA -0.085 4.034 4.120 -0.002 0.000 0.247 226 V C 0.720 176.971 176.094 0.262 0.000 1.048 226 V CA 1.194 63.577 62.300 0.138 0.000 1.049 226 V CB 0.014 31.895 31.823 0.098 0.000 0.672 226 V HN 0.735 nan 8.190 nan 0.000 0.457 227 W N 1.911 123.210 121.300 -0.002 0.000 2.330 227 W HA 0.455 5.114 4.660 -0.002 0.000 0.286 227 W C -3.169 173.341 176.519 -0.014 0.000 1.019 227 W CA -3.547 53.811 57.345 0.021 0.000 1.485 227 W CB 0.553 30.015 29.460 0.003 0.000 1.457 227 W HN 0.080 nan 8.180 nan 0.000 0.359 228 P HA 0.241 nan 4.420 nan 0.000 0.264 228 P C 0.885 178.187 177.300 0.003 0.000 1.193 228 P CA 2.330 65.489 63.100 0.098 0.000 0.763 228 P CB 0.878 32.649 31.700 0.119 0.000 0.810 229 G N 1.683 110.397 108.800 -0.143 0.000 2.241 229 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.244 229 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.244 229 G C 1.002 175.615 174.900 -0.479 0.000 0.998 229 G CA 0.280 45.240 45.100 -0.233 0.000 0.621 229 G HN 0.398 nan 8.290 nan 0.000 0.519 230 V N 0.139 119.601 119.914 -0.754 0.000 2.277 230 V HA -0.224 3.894 4.120 -0.002 0.000 0.253 230 V C 2.967 178.525 176.094 -0.894 0.000 1.067 230 V CA 3.463 65.159 62.300 -1.007 0.000 1.047 230 V CB -2.046 29.239 31.823 -0.896 0.000 0.649 230 V HN 1.218 nan 8.190 nan 0.000 0.447 231 T N -2.936 111.053 114.554 -0.942 0.000 3.163 231 T HA 0.026 4.375 4.350 -0.002 0.000 0.260 231 T C 1.494 175.917 174.700 -0.462 0.000 1.156 231 T CA 1.142 62.545 62.100 -1.160 0.000 1.072 231 T CB -0.207 68.199 68.868 -0.769 0.000 0.937 231 T HN 0.479 nan 8.240 nan 0.000 0.528 232 S N 0.589 116.085 115.700 -0.340 0.000 2.540 232 S HA 0.416 4.885 4.470 -0.002 0.000 0.218 232 S C 0.526 175.050 174.600 -0.126 0.000 0.977 232 S CA -0.395 57.700 58.200 -0.175 0.000 0.918 232 S CB -0.218 62.894 63.200 -0.146 0.000 0.806 232 S HN 0.522 nan 8.310 nan 0.000 0.496 233 M N 1.905 121.421 119.600 -0.140 0.000 2.235 233 M HA 0.206 4.685 4.480 -0.002 0.000 0.351 233 M C -1.755 174.545 176.300 0.001 0.000 1.178 233 M CA -2.079 53.175 55.300 -0.075 0.000 1.143 233 M CB 0.380 32.913 32.600 -0.112 0.000 1.530 233 M HN -0.144 nan 8.290 nan 0.000 0.461 234 P HA -0.176 nan 4.420 nan 0.000 0.215 234 P C 0.160 177.463 177.300 0.004 0.000 1.157 234 P CA 1.424 64.511 63.100 -0.021 0.000 0.874 234 P CB 0.168 31.841 31.700 -0.046 0.000 0.790 235 D N -2.940 117.484 120.400 0.041 0.000 2.358 235 D HA 0.024 4.663 4.640 -0.002 0.000 0.224 235 D C 0.119 176.497 176.300 0.130 0.000 1.123 235 D CA -0.198 53.841 54.000 0.065 0.000 0.833 235 D CB -0.338 40.506 40.800 0.073 0.000 0.946 235 D HN 0.230 nan 8.370 nan 0.000 0.505 236 Y N 2.118 122.418 120.300 0.000 0.000 2.359 236 Y HA 0.186 4.735 4.550 -0.002 0.000 0.330 236 Y C -0.127 175.535 175.900 -0.397 0.000 1.143 236 Y CA -0.105 57.968 58.100 -0.045 0.000 1.318 236 Y CB 0.543 38.970 38.460 -0.055 0.000 1.234 236 Y HN -0.347 nan 8.280 nan 0.000 0.522 237 K N 7.419 126.631 120.400 -1.980 0.000 2.378 237 K HA 0.299 4.617 4.320 -0.002 0.000 0.252 237 K C -2.302 173.440 176.600 -1.430 0.000 0.931 237 K CA -1.900 53.527 56.287 -1.434 0.000 0.794 237 K CB 2.002 33.838 32.500 -1.106 0.000 1.181 237 K HN 0.339 nan 8.250 nan 0.000 0.425 238 P HA -0.177 nan 4.420 nan 0.000 0.222 238 P C 1.000 178.161 177.300 -0.230 0.000 1.147 238 P CA 1.012 63.969 63.100 -0.238 0.000 0.790 238 P CB 0.226 31.871 31.700 -0.093 0.000 0.780 239 S N -1.921 113.607 115.700 -0.288 0.000 2.453 239 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 239 S C 0.755 175.327 174.600 -0.047 0.000 1.005 239 S CA -0.098 58.010 58.200 -0.154 0.000 0.949 239 S CB -1.282 61.850 63.200 -0.114 0.000 0.774 239 S HN -0.153 nan 8.310 nan 0.000 0.510 240 F N 3.797 123.673 119.950 -0.123 0.000 2.604 240 F HA 0.233 4.759 4.527 -0.002 0.000 0.390 240 F C -2.011 173.641 175.800 -0.247 0.000 1.053 240 F CA -2.299 55.663 58.000 -0.065 0.000 1.256 240 F CB -0.956 38.075 39.000 0.052 0.000 0.996 240 F HN 0.123 nan 8.300 nan 0.000 0.564 241 P HA 0.087 nan 4.420 nan 0.000 0.269 241 P C -0.879 176.074 177.300 -0.579 0.000 1.209 241 P CA -0.201 62.467 63.100 -0.719 0.000 0.776 241 P CB 0.465 31.223 31.700 -1.571 0.000 0.876 242 K N 2.421 122.545 120.400 -0.460 0.000 2.292 242 K HA 0.244 4.562 4.320 -0.002 0.000 0.270 242 K C -0.644 175.827 176.600 -0.215 0.000 1.062 242 K CA -0.265 55.880 56.287 -0.237 0.000 0.916 242 K CB 0.719 33.135 32.500 -0.140 0.000 1.166 242 K HN 0.480 nan 8.250 nan 0.000 0.458 243 W N 1.645 122.922 121.300 -0.038 0.000 2.469 243 W HA 0.388 5.047 4.660 -0.002 0.000 0.320 243 W C 0.332 176.858 176.519 0.011 0.000 1.086 243 W CA -1.097 56.247 57.345 -0.001 0.000 1.211 243 W CB 1.429 30.912 29.460 0.039 0.000 1.298 243 W HN 0.515 nan 8.180 nan 0.000 0.525 244 A N 3.658 126.628 122.820 0.249 0.000 2.407 244 A HA 0.294 4.613 4.320 -0.002 0.000 0.248 244 A C 0.310 178.000 177.584 0.177 0.000 1.082 244 A CA -0.417 51.716 52.037 0.160 0.000 0.785 244 A CB 0.276 19.346 19.000 0.116 0.000 1.020 244 A HN 0.673 nan 8.150 nan 0.000 0.489 245 R N 1.720 122.311 120.500 0.151 0.000 2.316 245 R HA 0.153 4.492 4.340 -0.002 0.000 0.314 245 R C 0.426 176.805 176.300 0.131 0.000 1.069 245 R CA -0.146 56.053 56.100 0.164 0.000 0.959 245 R CB 0.347 30.749 30.300 0.171 0.000 0.987 245 R HN 0.902 nan 8.270 nan 0.000 0.446 246 Q N 2.606 122.476 119.800 0.116 0.000 2.312 246 Q HA 0.076 4.415 4.340 -0.002 0.000 0.236 246 Q C -0.864 175.191 176.000 0.091 0.000 0.965 246 Q CA -0.618 55.232 55.803 0.078 0.000 0.894 246 Q CB 0.806 29.565 28.738 0.034 0.000 1.225 246 Q HN 0.570 nan 8.270 nan 0.000 0.478 247 D N 0.450 120.890 120.400 0.066 0.000 2.531 247 D HA -0.099 4.540 4.640 -0.002 0.000 0.239 247 D C -0.143 176.205 176.300 0.079 0.000 1.144 247 D CA 0.177 54.226 54.000 0.082 0.000 0.869 247 D CB 0.269 41.100 40.800 0.052 0.000 1.160 247 D HN 0.549 nan 8.370 nan 0.000 0.484 248 F N 2.415 122.354 119.950 -0.017 0.000 2.269 248 F HA -0.173 4.353 4.527 -0.002 0.000 0.301 248 F C 2.447 178.207 175.800 -0.066 0.000 1.082 248 F CA 1.392 59.367 58.000 -0.041 0.000 1.360 248 F CB -0.075 38.902 39.000 -0.039 0.000 1.041 248 F HN 0.467 nan 8.300 nan 0.000 0.512 249 S N -0.883 114.844 115.700 0.044 0.000 2.547 249 S HA -0.093 4.375 4.470 -0.002 0.000 0.235 249 S C 1.627 176.157 174.600 -0.115 0.000 0.980 249 S CA 0.462 58.642 58.200 -0.034 0.000 0.941 249 S CB -0.416 62.788 63.200 0.006 0.000 0.763 249 S HN 0.380 nan 8.310 nan 0.000 0.532 250 K N 0.775 121.089 120.400 -0.143 0.000 2.352 250 K HA 0.241 4.560 4.320 -0.002 0.000 0.194 250 K C 1.793 178.251 176.600 -0.237 0.000 1.038 250 K CA 0.463 56.659 56.287 -0.151 0.000 1.023 250 K CB -0.197 32.242 32.500 -0.101 0.000 0.840 250 K HN 0.320 nan 8.250 nan 0.000 0.519 251 V N 1.445 121.132 119.914 -0.379 0.000 2.295 251 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 251 V C 1.257 177.096 176.094 -0.425 0.000 1.049 251 V CA 1.254 63.269 62.300 -0.475 0.000 1.024 251 V CB -0.080 31.252 31.823 -0.819 0.000 0.648 251 V HN -0.052 nan 8.190 nan 0.000 0.447 252 V N 1.047 120.705 119.914 -0.427 0.000 2.383 252 V HA 0.261 4.379 4.120 -0.002 0.000 0.264 252 V C -1.784 174.164 176.094 -0.242 0.000 1.001 252 V CA -0.852 61.245 62.300 -0.339 0.000 0.828 252 V CB 0.976 32.551 31.823 -0.413 0.000 1.069 252 V HN 0.344 nan 8.190 nan 0.000 0.451 253 P HA -0.056 nan 4.420 nan 0.000 0.218 253 P C -1.276 175.968 177.300 -0.093 0.000 1.148 253 P CA 1.244 64.269 63.100 -0.125 0.000 0.822 253 P CB -0.593 31.045 31.700 -0.104 0.000 0.784 254 P HA -0.014 nan 4.420 nan 0.000 0.229 254 P C 0.269 177.548 177.300 -0.035 0.000 1.160 254 P CA 0.416 63.483 63.100 -0.055 0.000 0.777 254 P CB -0.116 31.555 31.700 -0.049 0.000 0.814 255 L N 1.767 122.948 121.223 -0.070 0.000 2.426 255 L HA 0.104 4.443 4.340 -0.002 0.000 0.271 255 L C 0.811 177.686 176.870 0.008 0.000 1.169 255 L CA -0.151 54.662 54.840 -0.045 0.000 0.836 255 L CB -0.193 41.765 42.059 -0.167 0.000 1.112 255 L HN 0.065 nan 8.230 nan 0.000 0.465 256 D N 2.437 122.883 120.400 0.076 0.000 2.433 256 D HA -0.005 4.634 4.640 -0.002 0.000 0.255 256 D C 0.634 176.985 176.300 0.085 0.000 1.226 256 D CA -0.367 53.685 54.000 0.086 0.000 1.015 256 D CB 0.542 41.413 40.800 0.119 0.000 1.091 256 D HN 0.687 nan 8.370 nan 0.000 0.527 257 E N -0.251 119.998 120.200 0.081 0.000 2.070 257 E HA -0.266 4.083 4.350 -0.002 0.000 0.197 257 E C 1.093 177.759 176.600 0.110 0.000 1.004 257 E CA 1.721 58.169 56.400 0.079 0.000 0.805 257 E CB 0.047 29.787 29.700 0.066 0.000 0.744 257 E HN 0.382 nan 8.360 nan 0.000 0.451 258 D N -0.659 119.842 120.400 0.169 0.000 2.117 258 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 258 D C 1.811 178.213 176.300 0.171 0.000 0.982 258 D CA 1.282 55.448 54.000 0.276 0.000 0.828 258 D CB -0.673 40.325 40.800 0.329 0.000 0.967 258 D HN 0.375 nan 8.370 nan 0.000 0.464 259 G N 0.526 109.385 108.800 0.097 0.000 2.421 259 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 259 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 259 G C 1.771 176.543 174.900 -0.213 0.000 1.171 259 G CA 0.443 45.355 45.100 -0.313 0.000 0.775 259 G HN 0.216 nan 8.290 nan 0.000 0.543 260 R N 0.141 120.605 120.500 -0.059 0.000 2.075 260 R HA -0.031 4.308 4.340 -0.002 0.000 0.232 260 R C 2.990 179.276 176.300 -0.025 0.000 1.126 260 R CA 1.336 57.465 56.100 0.049 0.000 0.963 260 R CB -0.455 29.928 30.300 0.139 0.000 0.858 260 R HN 0.430 nan 8.270 nan 0.000 0.435 261 S N 0.989 116.674 115.700 -0.024 0.000 2.359 261 S HA -0.178 4.290 4.470 -0.002 0.000 0.223 261 S C 1.926 176.462 174.600 -0.106 0.000 1.039 261 S CA 1.387 59.577 58.200 -0.017 0.000 1.042 261 S CB -0.266 63.038 63.200 0.173 0.000 0.915 261 S HN 0.235 nan 8.310 nan 0.000 0.439 262 L N 1.343 122.366 121.223 -0.334 0.000 1.994 262 L HA 0.060 4.399 4.340 -0.002 0.000 0.208 262 L C 2.324 179.111 176.870 -0.138 0.000 1.071 262 L CA 2.037 56.595 54.840 -0.470 0.000 0.745 262 L CB -1.242 40.345 42.059 -0.787 0.000 0.892 262 L HN 0.487 nan 8.230 nan 0.000 0.431 263 L N -0.308 120.895 121.223 -0.033 0.000 2.021 263 L HA -0.273 4.066 4.340 -0.002 0.000 0.215 263 L C 2.799 179.668 176.870 -0.002 0.000 1.074 263 L CA 2.425 57.274 54.840 0.015 0.000 0.760 263 L CB -1.012 40.956 42.059 -0.151 0.000 0.889 263 L HN 0.650 nan 8.230 nan 0.000 0.433 264 S N -1.726 113.850 115.700 -0.207 0.000 2.399 264 S HA -0.256 4.212 4.470 -0.002 0.000 0.231 264 S C 1.857 176.349 174.600 -0.181 0.000 1.022 264 S CA 1.322 59.204 58.200 -0.530 0.000 0.983 264 S CB -0.638 61.899 63.200 -1.105 0.000 0.803 264 S HN 0.709 nan 8.310 nan 0.000 0.480 265 Q N 0.271 120.017 119.800 -0.091 0.000 2.245 265 Q HA 0.188 4.527 4.340 -0.002 0.000 0.201 265 Q C 2.204 178.229 176.000 0.041 0.000 0.955 265 Q CA 1.185 56.991 55.803 0.005 0.000 0.870 265 Q CB -0.307 28.438 28.738 0.011 0.000 0.945 265 Q HN 0.639 nan 8.270 nan 0.000 0.461 266 M N -0.117 119.494 119.600 0.018 0.000 2.319 266 M HA -0.064 4.414 4.480 -0.002 0.000 0.265 266 M C 1.122 177.422 176.300 0.001 0.000 1.068 266 M CA 1.143 56.461 55.300 0.031 0.000 1.118 266 M CB 0.228 32.843 32.600 0.024 0.000 1.395 266 M HN 0.142 nan 8.290 nan 0.000 0.435 267 L N -1.176 120.009 121.223 -0.064 0.000 2.818 267 L HA 0.184 4.523 4.340 -0.002 0.000 0.243 267 L C 0.622 177.543 176.870 0.084 0.000 1.185 267 L CA -0.429 54.309 54.840 -0.170 0.000 0.988 267 L CB -0.514 41.327 42.059 -0.364 0.000 1.292 267 L HN 0.213 nan 8.230 nan 0.000 0.519 268 H N -0.117 118.967 119.070 0.023 0.000 3.034 268 H HA -0.087 4.468 4.556 -0.002 0.000 0.324 268 H C 0.513 175.834 175.328 -0.011 0.000 1.015 268 H CA 0.896 56.946 56.048 0.003 0.000 1.429 268 H CB 0.838 30.596 29.762 -0.007 0.000 1.429 268 H HN 0.112 nan 8.280 nan 0.000 0.585 269 Y N 1.648 121.851 120.300 -0.162 0.000 2.145 269 Y HA -0.199 4.350 4.550 -0.002 0.000 0.286 269 Y C 1.498 176.798 175.900 -1.000 0.000 1.145 269 Y CA 1.466 59.316 58.100 -0.417 0.000 1.148 269 Y CB -0.063 38.258 38.460 -0.232 0.000 0.981 269 Y HN 0.601 nan 8.280 nan 0.000 0.507 270 D N 0.607 120.728 120.400 -0.465 0.000 2.382 270 D HA 0.009 4.647 4.640 -0.002 0.000 0.259 270 D C -1.918 174.235 176.300 -0.245 0.000 1.224 270 D CA -1.745 51.881 54.000 -0.623 0.000 0.894 270 D CB 1.246 42.020 40.800 -0.044 0.000 1.127 270 D HN 0.042 nan 8.370 nan 0.000 0.487 271 P HA -0.124 nan 4.420 nan 0.000 0.216 271 P C 0.935 178.237 177.300 0.003 0.000 1.150 271 P CA 0.980 64.056 63.100 -0.040 0.000 0.837 271 P CB 0.212 31.941 31.700 0.047 0.000 0.786 272 N N -0.591 118.121 118.700 0.019 0.000 2.289 272 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 272 N C 1.361 176.854 175.510 -0.029 0.000 1.016 272 N CA 0.902 53.963 53.050 0.018 0.000 0.872 272 N CB -0.103 38.414 38.487 0.050 0.000 0.973 272 N HN 0.258 nan 8.380 nan 0.000 0.433 273 K N 0.998 121.348 120.400 -0.084 0.000 2.334 273 K HA 0.083 4.402 4.320 -0.002 0.000 0.195 273 K C 0.798 177.230 176.600 -0.279 0.000 1.045 273 K CA -0.168 55.970 56.287 -0.249 0.000 1.004 273 K CB 0.238 32.420 32.500 -0.530 0.000 0.837 273 K HN 0.107 nan 8.250 nan 0.000 0.510 274 R N 1.914 122.346 120.500 -0.114 0.000 2.537 274 R HA 0.019 4.358 4.340 -0.002 0.000 0.281 274 R C 0.148 176.453 176.300 0.008 0.000 0.988 274 R CA 0.015 56.120 56.100 0.008 0.000 1.077 274 R CB 0.055 30.417 30.300 0.103 0.000 0.932 274 R HN 0.066 nan 8.270 nan 0.000 0.409 275 I N 3.621 124.207 120.570 0.027 0.000 2.775 275 I HA -0.106 4.062 4.170 -0.002 0.000 0.290 275 I C 0.431 176.599 176.117 0.084 0.000 1.203 275 I CA 0.573 61.904 61.300 0.052 0.000 1.433 275 I CB 0.701 38.745 38.000 0.072 0.000 1.354 275 I HN 0.813 nan 8.210 nan 0.000 0.579 276 S N 5.887 121.641 115.700 0.089 0.000 2.593 276 S HA 0.295 4.764 4.470 -0.002 0.000 0.269 276 S C 1.135 175.815 174.600 0.135 0.000 1.334 276 S CA -0.152 58.121 58.200 0.121 0.000 1.015 276 S CB 1.639 64.906 63.200 0.112 0.000 0.912 276 S HN 0.813 nan 8.310 nan 0.000 0.541 277 A N 2.205 125.119 122.820 0.156 0.000 1.908 277 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 277 A C 2.202 179.832 177.584 0.077 0.000 1.181 277 A CA 1.782 53.877 52.037 0.097 0.000 0.627 277 A CB -0.971 18.053 19.000 0.040 0.000 0.818 277 A HN 0.957 nan 8.150 nan 0.000 0.445 278 K N -0.455 120.000 120.400 0.091 0.000 2.020 278 K HA -0.178 4.140 4.320 -0.002 0.000 0.212 278 K C 2.163 178.824 176.600 0.102 0.000 1.050 278 K CA 1.494 57.830 56.287 0.080 0.000 0.929 278 K CB -0.323 32.229 32.500 0.087 0.000 0.714 278 K HN 0.406 nan 8.250 nan 0.000 0.443 279 A N 0.625 123.514 122.820 0.115 0.000 1.968 279 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 279 A C 2.218 179.916 177.584 0.190 0.000 1.169 279 A CA 1.523 53.639 52.037 0.131 0.000 0.638 279 A CB -0.508 18.558 19.000 0.109 0.000 0.812 279 A HN 0.464 nan 8.150 nan 0.000 0.446 280 A N 0.015 122.957 122.820 0.204 0.000 1.972 280 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 280 A C 2.057 179.907 177.584 0.443 0.000 1.169 280 A CA 1.303 53.526 52.037 0.310 0.000 0.635 280 A CB -0.615 18.536 19.000 0.252 0.000 0.810 280 A HN 0.485 nan 8.150 nan 0.000 0.446 281 L N -0.840 120.546 121.223 0.271 0.000 2.089 281 L HA -0.276 4.063 4.340 -0.002 0.000 0.213 281 L C 2.845 179.977 176.870 0.436 0.000 1.079 281 L CA 1.275 56.285 54.840 0.284 0.000 0.758 281 L CB -0.490 41.634 42.059 0.108 0.000 0.891 281 L HN 0.451 nan 8.230 nan 0.000 0.433 282 A N -2.179 120.837 122.820 0.327 0.000 2.235 282 A HA -0.105 4.214 4.320 -0.002 0.000 0.208 282 A C 1.037 178.793 177.584 0.287 0.000 1.172 282 A CA 0.114 52.310 52.037 0.264 0.000 0.786 282 A CB -0.785 18.315 19.000 0.168 0.000 0.804 282 A HN 0.355 nan 8.150 nan 0.000 0.479 283 H N 0.344 119.621 119.070 0.344 0.000 2.815 283 H HA 0.094 4.649 4.556 -0.002 0.000 0.350 283 H C -1.744 173.674 175.328 0.151 0.000 1.080 283 H CA -1.167 55.013 56.048 0.219 0.000 1.433 283 H CB 1.145 31.014 29.762 0.179 0.000 1.432 283 H HN 0.017 nan 8.280 nan 0.000 0.592 284 P HA -0.165 nan 4.420 nan 0.000 0.221 284 P C 1.374 178.716 177.300 0.070 0.000 1.145 284 P CA 0.783 63.858 63.100 -0.042 0.000 0.795 284 P CB -0.210 31.402 31.700 -0.148 0.000 0.775 285 F N -0.433 119.555 119.950 0.064 0.000 2.236 285 F HA -0.177 4.349 4.527 -0.002 0.000 0.302 285 F C 1.239 176.818 175.800 -0.368 0.000 1.073 285 F CA 1.469 59.332 58.000 -0.228 0.000 1.336 285 F CB -0.508 38.184 39.000 -0.513 0.000 1.040 285 F HN -0.164 nan 8.300 nan 0.000 0.507 286 F N 0.435 120.372 119.950 -0.021 0.000 2.664 286 F HA 0.110 4.636 4.527 -0.002 0.000 0.303 286 F C 2.204 177.811 175.800 -0.322 0.000 1.092 286 F CA 0.193 58.008 58.000 -0.309 0.000 1.305 286 F CB -1.184 37.579 39.000 -0.394 0.000 1.054 286 F HN 0.136 nan 8.300 nan 0.000 0.565 287 Q N 0.859 120.614 119.800 -0.076 0.000 2.181 287 Q HA -0.213 4.126 4.340 -0.002 0.000 0.205 287 Q C 0.437 176.372 176.000 -0.108 0.000 0.980 287 Q CA 2.087 57.846 55.803 -0.073 0.000 0.862 287 Q CB -0.584 28.122 28.738 -0.053 0.000 0.905 287 Q HN 0.412 nan 8.270 nan 0.000 0.429 288 D N 0.332 120.646 120.400 -0.144 0.000 2.463 288 D HA 0.105 4.743 4.640 -0.002 0.000 0.224 288 D C -0.244 175.966 176.300 -0.150 0.000 1.174 288 D CA -0.437 53.484 54.000 -0.131 0.000 0.829 288 D CB 0.128 40.858 40.800 -0.116 0.000 0.993 288 D HN 0.032 nan 8.370 nan 0.000 0.497 289 V N 2.128 121.922 119.914 -0.200 0.000 2.434 289 V HA 0.136 4.255 4.120 -0.002 0.000 0.281 289 V C 0.938 176.955 176.094 -0.129 0.000 1.005 289 V CA 0.544 62.721 62.300 -0.205 0.000 1.089 289 V CB -0.242 31.340 31.823 -0.401 0.000 0.978 289 V HN 0.475 nan 8.190 nan 0.000 0.474 290 T N 2.081 116.586 114.554 -0.081 0.000 2.918 290 T HA 0.426 4.775 4.350 -0.002 0.000 0.286 290 T C -0.144 174.539 174.700 -0.028 0.000 1.026 290 T CA -1.034 61.041 62.100 -0.041 0.000 1.031 290 T CB 1.431 70.278 68.868 -0.036 0.000 1.046 290 T HN 0.516 nan 8.240 nan 0.000 0.479 291 K N 2.856 123.255 120.400 -0.002 0.000 2.121 291 K HA 0.245 4.564 4.320 -0.002 0.000 0.235 291 K C -1.768 174.820 176.600 -0.020 0.000 1.200 291 K CA -1.285 55.006 56.287 0.006 0.000 1.115 291 K CB -0.877 31.641 32.500 0.030 0.000 1.474 291 K HN 0.454 nan 8.250 nan 0.000 0.295 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 292 P CB 0.000 31.643 31.700 -0.096 0.000 0.726