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 1nld_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLQQSGPG LVQPSQSLSI TcTVSGFSLT CYGVHWVRQS PGKGLEWLGV DATA SEQUENCE IWSGGDTDYN AAFISRLSIT KDNSKSQVFF KLQPNDRAIY YcARRGGXXX DATA SEQUENCE DFWGQGTTVT VSSASTTAPS VYPLAPVSGD QTNSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSPWPS ETITcNVAHP DATA SEQUENCE ASSTKVDKKI EPRGC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.936 176.000 -0.106 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 2 V N 1.329 121.130 119.914 -0.189 0.000 2.663 2 V HA 0.638 4.759 4.120 0.001 0.000 0.286 2 V C -1.191 174.678 176.094 -0.375 0.000 1.085 2 V CA -0.343 61.731 62.300 -0.376 0.000 0.916 2 V CB 1.552 32.810 31.823 -0.942 0.000 1.039 2 V HN 0.908 nan 8.190 nan 0.000 0.453 3 K N 4.118 124.422 120.400 -0.160 0.000 2.569 3 K HA 0.678 4.999 4.320 0.001 0.000 0.259 3 K C -2.092 174.513 176.600 0.008 0.000 0.932 3 K CA -0.974 55.288 56.287 -0.041 0.000 0.833 3 K CB 2.155 34.650 32.500 -0.009 0.000 1.340 3 K HN 0.321 nan 8.250 nan 0.000 0.429 4 L N 3.786 125.045 121.223 0.059 0.000 2.288 4 L HA 0.180 4.521 4.340 0.001 0.000 0.283 4 L C 0.178 177.053 176.870 0.007 0.000 1.072 4 L CA -0.123 54.733 54.840 0.026 0.000 0.862 4 L CB 0.977 43.050 42.059 0.023 0.000 1.245 4 L HN 0.564 nan 8.230 nan 0.000 0.432 5 Q N 3.747 123.539 119.800 -0.013 0.000 2.267 5 Q HA 0.394 4.735 4.340 0.001 0.000 0.255 5 Q C -0.928 175.068 176.000 -0.007 0.000 0.923 5 Q CA -0.598 55.202 55.803 -0.005 0.000 0.925 5 Q CB 1.468 30.198 28.738 -0.013 0.000 1.195 5 Q HN 0.718 nan 8.270 nan 0.000 0.417 6 Q N 1.003 120.807 119.800 0.006 0.000 2.359 6 Q HA 0.760 5.101 4.340 0.001 0.000 0.275 6 Q C -1.027 174.992 176.000 0.031 0.000 1.082 6 Q CA -1.011 54.811 55.803 0.031 0.000 0.849 6 Q CB 1.902 30.667 28.738 0.044 0.000 1.377 6 Q HN 0.752 nan 8.270 nan 0.000 0.452 7 S N -1.116 114.615 115.700 0.052 0.000 2.533 7 S HA 0.931 5.402 4.470 0.001 0.000 0.271 7 S C -0.534 174.089 174.600 0.039 0.000 1.143 7 S CA -0.247 57.973 58.200 0.032 0.000 0.891 7 S CB 1.773 64.988 63.200 0.024 0.000 1.105 7 S HN 1.174 nan 8.310 nan 0.000 0.468 8 G N 1.102 109.910 108.800 0.013 0.000 2.451 8 G HA2 0.659 4.619 3.960 0.001 0.000 0.292 8 G HA3 0.659 4.619 3.960 0.001 0.000 0.292 8 G C -3.430 171.460 174.900 -0.015 0.000 1.427 8 G CA -0.839 44.262 45.100 0.001 0.000 0.792 8 G HN 0.705 nan 8.290 nan 0.000 0.498 9 P HA 0.297 nan 4.420 nan 0.000 0.275 9 P C 0.779 178.067 177.300 -0.019 0.000 1.227 9 P CA 0.292 63.380 63.100 -0.020 0.000 0.781 9 P CB 1.641 33.332 31.700 -0.015 0.000 0.906 10 G N 1.747 110.535 108.800 -0.020 0.000 2.683 10 G HA2 0.143 4.104 3.960 0.001 0.000 0.213 10 G HA3 0.143 4.104 3.960 0.001 0.000 0.213 10 G C 0.079 174.981 174.900 0.003 0.000 1.142 10 G CA 0.270 45.359 45.100 -0.018 0.000 0.793 10 G HN 0.471 nan 8.290 nan 0.000 0.534 11 L N 0.612 121.849 121.223 0.022 0.000 2.381 11 L HA 0.803 5.144 4.340 0.001 0.000 0.268 11 L C -1.096 175.811 176.870 0.061 0.000 0.997 11 L CA -1.159 53.720 54.840 0.065 0.000 0.818 11 L CB 2.536 44.665 42.059 0.116 0.000 1.310 11 L HN -0.127 nan 8.230 nan 0.000 0.416 12 V N 3.294 123.256 119.914 0.079 0.000 3.087 12 V HA 0.478 4.599 4.120 0.001 0.000 0.306 12 V C -0.877 175.264 176.094 0.079 0.000 1.187 12 V CA -0.707 61.628 62.300 0.059 0.000 0.999 12 V CB 1.950 33.796 31.823 0.039 0.000 1.049 12 V HN 0.848 nan 8.190 nan 0.000 0.431 13 Q N 2.934 122.769 119.800 0.059 0.000 2.230 13 Q HA 0.466 4.807 4.340 0.001 0.000 0.253 13 Q C -2.602 173.427 176.000 0.048 0.000 0.919 13 Q CA -2.003 53.836 55.803 0.059 0.000 0.908 13 Q CB 2.105 30.868 28.738 0.042 0.000 1.245 13 Q HN 0.432 nan 8.270 nan 0.000 0.437 14 P HA -0.104 nan 4.420 nan 0.000 0.263 14 P C -0.521 176.796 177.300 0.029 0.000 1.168 14 P CA 0.936 64.062 63.100 0.044 0.000 0.759 14 P CB 0.594 32.320 31.700 0.043 0.000 0.782 15 S N -0.827 114.888 115.700 0.025 0.000 1.630 15 S HA -0.240 4.231 4.470 0.001 0.000 0.242 15 S C 0.626 175.227 174.600 0.002 0.000 0.845 15 S CA 1.041 59.248 58.200 0.012 0.000 1.337 15 S CB -1.550 61.655 63.200 0.008 0.000 1.633 15 S HN 0.756 nan 8.310 nan 0.000 0.521 16 Q N 2.665 122.468 119.800 0.005 0.000 2.369 16 Q HA 0.277 4.617 4.340 0.001 0.000 0.295 16 Q C -0.142 175.847 176.000 -0.018 0.000 1.075 16 Q CA 0.617 56.416 55.803 -0.006 0.000 0.941 16 Q CB 0.413 29.153 28.738 0.003 0.000 1.260 16 Q HN 0.572 nan 8.270 nan 0.000 0.417 17 S N 2.055 117.733 115.700 -0.037 0.000 2.614 17 S HA 0.429 4.899 4.470 0.001 0.000 0.265 17 S C -0.557 174.004 174.600 -0.065 0.000 1.303 17 S CA -0.698 57.465 58.200 -0.063 0.000 1.000 17 S CB 0.834 63.986 63.200 -0.081 0.000 0.935 17 S HN 0.531 nan 8.310 nan 0.000 0.551 18 L N 1.262 122.428 121.223 -0.095 0.000 2.410 18 L HA 0.687 5.027 4.340 0.001 0.000 0.270 18 L C -1.138 175.672 176.870 -0.100 0.000 0.983 18 L CA -0.106 54.678 54.840 -0.093 0.000 0.822 18 L CB 1.808 43.796 42.059 -0.117 0.000 1.285 18 L HN 0.554 nan 8.230 nan 0.000 0.409 19 S N 6.116 121.778 115.700 -0.063 0.000 2.672 19 S HA 0.745 5.216 4.470 0.001 0.000 0.291 19 S C -0.690 173.910 174.600 0.000 0.000 1.145 19 S CA -0.399 57.778 58.200 -0.040 0.000 1.013 19 S CB 1.058 64.234 63.200 -0.041 0.000 1.017 19 S HN 0.535 nan 8.310 nan 0.000 0.487 20 I N 2.098 122.679 120.570 0.018 0.000 2.509 20 I HA 0.421 4.592 4.170 0.001 0.000 0.293 20 I C -0.335 175.849 176.117 0.112 0.000 1.020 20 I CA -0.558 60.765 61.300 0.038 0.000 1.088 20 I CB 2.269 40.264 38.000 -0.008 0.000 1.267 20 I HN 0.397 nan 8.210 nan 0.000 0.430 21 T N 4.359 119.006 114.554 0.154 0.000 2.756 21 T HA 0.190 4.541 4.350 0.001 0.000 0.290 21 T C -0.647 174.132 174.700 0.132 0.000 0.985 21 T CA -0.275 61.901 62.100 0.127 0.000 0.955 21 T CB 0.881 69.816 68.868 0.111 0.000 0.930 21 T HN 0.610 nan 8.240 nan 0.000 0.451 22 c N 4.932 123.630 118.600 0.163 0.000 2.265 22 c HA 0.549 5.120 4.570 0.001 0.000 0.332 22 c C 0.560 174.611 174.090 -0.065 0.000 1.248 22 c CA -0.335 56.038 56.329 0.074 0.000 1.727 22 c CB -1.198 41.345 42.510 0.055 0.000 2.348 22 c HN 0.906 nan 8.230 nan 0.000 0.519 23 T N 6.682 121.194 114.554 -0.069 0.000 2.853 23 T HA 0.370 4.721 4.350 0.001 0.000 0.317 23 T C 0.226 174.852 174.700 -0.122 0.000 1.059 23 T CA -0.337 61.699 62.100 -0.106 0.000 0.954 23 T CB 0.347 69.170 68.868 -0.075 0.000 0.994 23 T HN 0.832 nan 8.240 nan 0.000 0.479 24 V N 1.552 121.356 119.914 -0.183 0.000 3.214 24 V HA 0.926 5.047 4.120 0.001 0.000 0.306 24 V C 0.009 175.877 176.094 -0.377 0.000 1.078 24 V CA -0.668 61.466 62.300 -0.277 0.000 1.077 24 V CB 1.318 32.875 31.823 -0.443 0.000 1.121 24 V HN 0.948 nan 8.190 nan 0.000 0.468 25 S N -0.119 115.311 115.700 -0.451 0.000 2.552 25 S HA 0.753 5.224 4.470 0.001 0.000 0.272 25 S C 0.338 174.751 174.600 -0.312 0.000 1.150 25 S CA 0.152 58.142 58.200 -0.351 0.000 0.849 25 S CB 1.014 64.104 63.200 -0.183 0.000 1.113 25 S HN 2.675 nan 8.310 nan 0.000 0.458 26 G N 0.412 109.084 108.800 -0.215 0.000 2.213 26 G HA2 -0.082 3.879 3.960 0.001 0.000 0.236 26 G HA3 -0.082 3.879 3.960 0.001 0.000 0.236 26 G C -0.189 174.766 174.900 0.092 0.000 0.991 26 G CA 0.617 45.678 45.100 -0.065 0.000 0.629 26 G HN 1.928 nan 8.290 nan 0.000 0.517 27 F N -0.501 119.415 119.950 -0.057 0.000 2.950 27 F HA 0.832 5.359 4.527 0.001 0.000 0.327 27 F C -0.137 175.725 175.800 0.103 0.000 1.197 27 F CA -1.039 56.999 58.000 0.062 0.000 0.954 27 F CB 0.761 39.798 39.000 0.061 0.000 1.442 27 F HN 0.475 nan 8.300 nan 0.000 0.509 28 S N 0.717 116.665 115.700 0.413 0.000 2.449 28 S HA 0.506 4.976 4.470 0.001 0.000 0.310 28 S C 0.051 174.823 174.600 0.286 0.000 1.096 28 S CA -0.724 57.596 58.200 0.199 0.000 1.095 28 S CB 1.462 64.740 63.200 0.131 0.000 1.007 28 S HN 0.805 nan 8.310 nan 0.000 0.474 29 L N 2.121 123.418 121.223 0.124 0.000 2.551 29 L HA -0.034 4.306 4.340 0.001 0.000 0.228 29 L C 2.220 179.170 176.870 0.134 0.000 1.153 29 L CA 1.066 56.000 54.840 0.156 0.000 0.851 29 L CB -0.485 41.611 42.059 0.062 0.000 0.959 29 L HN 0.963 nan 8.230 nan 0.000 0.451 30 T N -5.979 108.630 114.554 0.092 0.000 3.107 30 T HA -0.060 4.291 4.350 0.001 0.000 0.249 30 T C 1.369 176.084 174.700 0.025 0.000 1.096 30 T CA 0.190 62.326 62.100 0.059 0.000 1.012 30 T CB -0.124 68.764 68.868 0.035 0.000 0.977 30 T HN 0.376 nan 8.240 nan 0.000 0.527 31 C N 0.257 119.560 119.300 0.005 0.000 3.757 31 C HA 0.541 5.002 4.460 0.001 0.000 0.358 31 C C -1.110 173.661 174.990 -0.364 0.000 1.484 31 C CA -0.541 58.349 59.018 -0.214 0.000 1.862 31 C CB -0.421 27.111 27.740 -0.348 0.000 2.654 31 C HN 0.498 nan 8.230 nan 0.000 0.699 32 Y N 0.383 120.794 120.300 0.184 0.000 2.457 32 Y HA 0.581 5.131 4.550 0.001 0.000 0.343 32 Y C 0.605 176.602 175.900 0.162 0.000 0.994 32 Y CA -0.170 58.030 58.100 0.167 0.000 1.031 32 Y CB 1.104 39.628 38.460 0.107 0.000 1.246 32 Y HN 0.157 nan 8.280 nan 0.000 0.449 33 G N 0.969 109.961 108.800 0.319 0.000 2.476 33 G HA2 0.531 4.492 3.960 0.001 0.000 0.286 33 G HA3 0.531 4.492 3.960 0.001 0.000 0.286 33 G C -1.349 173.478 174.900 -0.121 0.000 1.177 33 G CA -0.537 44.593 45.100 0.049 0.000 0.870 33 G HN 0.417 nan 8.290 nan 0.000 0.528 34 V N 2.529 122.300 119.914 -0.239 0.000 2.487 34 V HA 0.321 4.442 4.120 0.001 0.000 0.298 34 V C -0.449 175.421 176.094 -0.373 0.000 1.028 34 V CA -0.885 61.272 62.300 -0.239 0.000 0.860 34 V CB 1.236 33.002 31.823 -0.095 0.000 0.991 34 V HN 0.713 nan 8.190 nan 0.000 0.427 35 H N 2.473 121.354 119.070 -0.316 0.000 2.472 35 H HA 0.356 4.913 4.556 0.001 0.000 0.335 35 H C -1.376 173.675 175.328 -0.463 0.000 1.136 35 H CA -0.312 55.599 56.048 -0.229 0.000 1.264 35 H CB 1.688 31.381 29.762 -0.117 0.000 1.486 35 H HN 0.634 nan 8.280 nan 0.000 0.517 36 W N 2.331 123.607 121.300 -0.041 0.000 2.499 36 W HA 0.391 5.052 4.660 0.002 0.000 0.320 36 W C -0.508 175.931 176.519 -0.134 0.000 1.010 36 W CA -0.615 56.673 57.345 -0.096 0.000 1.267 36 W CB 1.415 30.858 29.460 -0.028 0.000 1.316 36 W HN 0.337 nan 8.180 nan 0.000 0.431 37 V N 2.606 122.591 119.914 0.117 0.000 2.914 37 V HA 0.846 4.967 4.120 0.001 0.000 0.314 37 V C -0.451 175.741 176.094 0.163 0.000 1.084 37 V CA -1.313 61.079 62.300 0.154 0.000 0.963 37 V CB 1.992 33.981 31.823 0.277 0.000 1.025 37 V HN 0.653 nan 8.190 nan 0.000 0.432 38 R N 2.374 122.889 120.500 0.027 0.000 2.939 38 R HA 0.754 5.095 4.340 0.001 0.000 0.254 38 R C -0.921 175.357 176.300 -0.037 0.000 1.123 38 R CA -0.904 55.068 56.100 -0.213 0.000 1.020 38 R CB 1.880 31.713 30.300 -0.778 0.000 1.206 38 R HN 0.760 nan 8.270 nan 0.000 0.491 39 Q N 1.280 121.017 119.800 -0.104 0.000 2.695 39 Q HA 0.251 4.592 4.340 0.001 0.000 0.246 39 Q C -1.372 174.608 176.000 -0.034 0.000 0.961 39 Q CA -0.319 55.492 55.803 0.012 0.000 0.708 39 Q CB 1.836 30.663 28.738 0.148 0.000 1.282 39 Q HN 0.742 nan 8.270 nan 0.000 0.482 40 S N 4.566 120.255 115.700 -0.018 0.000 2.515 40 S HA 0.120 4.591 4.470 0.001 0.000 0.285 40 S C -2.338 172.275 174.600 0.022 0.000 1.265 40 S CA -0.553 57.651 58.200 0.007 0.000 1.079 40 S CB 0.272 63.499 63.200 0.045 0.000 0.877 40 S HN 0.508 nan 8.310 nan 0.000 0.493 41 P HA 0.029 nan 4.420 nan 0.000 0.257 41 P C 1.144 178.464 177.300 0.033 0.000 1.162 41 P CA 1.419 64.537 63.100 0.029 0.000 0.762 41 P CB -0.056 31.667 31.700 0.038 0.000 0.753 42 G N 3.176 111.993 108.800 0.029 0.000 2.900 42 G HA2 -0.323 3.638 3.960 0.001 0.000 0.223 42 G HA3 -0.323 3.638 3.960 0.001 0.000 0.223 42 G C 1.428 176.344 174.900 0.027 0.000 1.293 42 G CA 0.386 45.502 45.100 0.027 0.000 0.792 42 G HN 0.471 nan 8.290 nan 0.000 0.527 43 K N 1.602 122.022 120.400 0.034 0.000 1.975 43 K HA 0.329 4.649 4.320 0.001 0.000 0.224 43 K C 1.506 178.128 176.600 0.035 0.000 1.038 43 K CA 2.264 58.575 56.287 0.039 0.000 1.009 43 K CB -1.016 31.515 32.500 0.053 0.000 0.750 43 K HN 1.774 nan 8.250 nan 0.000 0.445 44 G N -1.181 107.642 108.800 0.039 0.000 2.359 44 G HA2 0.139 4.100 3.960 0.001 0.000 0.293 44 G HA3 0.139 4.100 3.960 0.001 0.000 0.293 44 G C -1.860 173.072 174.900 0.053 0.000 1.300 44 G CA -0.878 44.241 45.100 0.033 0.000 0.888 44 G HN 0.095 nan 8.290 nan 0.000 0.541 45 L N 1.478 122.729 121.223 0.047 0.000 2.597 45 L HA 0.375 4.716 4.340 0.001 0.000 0.271 45 L C 0.793 177.747 176.870 0.140 0.000 1.157 45 L CA 0.702 55.595 54.840 0.088 0.000 0.928 45 L CB 0.479 42.574 42.059 0.059 0.000 1.216 45 L HN 0.601 nan 8.230 nan 0.000 0.481 46 E N 2.646 122.945 120.200 0.164 0.000 2.183 46 E HA 0.169 4.520 4.350 0.001 0.000 0.271 46 E C -1.485 175.282 176.600 0.278 0.000 0.919 46 E CA -0.902 55.631 56.400 0.222 0.000 0.781 46 E CB 1.055 30.881 29.700 0.209 0.000 1.140 46 E HN 0.506 nan 8.360 nan 0.000 0.402 47 W N 5.646 127.033 121.300 0.146 0.000 2.316 47 W HA 0.223 4.884 4.660 0.002 0.000 0.311 47 W C -0.580 176.051 176.519 0.186 0.000 1.217 47 W CA -0.304 57.131 57.345 0.150 0.000 1.199 47 W CB 0.659 30.201 29.460 0.137 0.000 1.202 47 W HN 0.611 nan 8.180 nan 0.000 0.528 48 L N 4.900 125.882 121.223 -0.403 0.000 2.467 48 L HA 0.583 4.924 4.340 0.001 0.000 0.213 48 L C 1.205 177.683 176.870 -0.654 0.000 1.053 48 L CA 1.080 55.664 54.840 -0.427 0.000 0.847 48 L CB -0.640 41.252 42.059 -0.279 0.000 1.075 48 L HN 0.640 nan 8.230 nan 0.000 0.479 49 G N -1.863 106.327 108.800 -1.017 0.000 2.342 49 G HA2 0.484 4.445 3.960 0.001 0.000 0.297 49 G HA3 0.484 4.445 3.960 0.001 0.000 0.297 49 G C -2.155 172.567 174.900 -0.297 0.000 1.313 49 G CA 0.082 44.755 45.100 -0.712 0.000 0.830 49 G HN -0.127 nan 8.290 nan 0.000 0.506 50 V N -0.334 119.526 119.914 -0.090 0.000 3.147 50 V HA 0.774 4.895 4.120 0.001 0.000 0.299 50 V C -1.599 174.271 176.094 -0.374 0.000 1.302 50 V CA -0.778 61.368 62.300 -0.257 0.000 1.015 50 V CB 1.969 33.446 31.823 -0.578 0.000 1.086 50 V HN 1.084 nan 8.190 nan 0.000 0.437 51 I N 5.079 125.418 120.570 -0.384 0.000 2.439 51 I HA 0.528 4.699 4.170 0.001 0.000 0.285 51 I C -0.865 175.083 176.117 -0.281 0.000 1.021 51 I CA -0.397 60.763 61.300 -0.234 0.000 1.091 51 I CB 1.074 39.073 38.000 -0.002 0.000 1.242 51 I HN 0.784 nan 8.210 nan 0.000 0.439 52 W N 4.742 126.057 121.300 0.025 0.000 2.183 52 W HA 0.227 4.888 4.660 0.002 0.000 0.348 52 W C 1.805 178.347 176.519 0.038 0.000 1.257 52 W CA -0.333 57.027 57.345 0.024 0.000 1.324 52 W CB 0.680 30.151 29.460 0.018 0.000 1.144 52 W HN 0.603 nan 8.180 nan 0.000 0.622 53 S N 0.105 115.999 115.700 0.325 0.000 2.423 53 S HA -0.186 4.284 4.470 0.001 0.000 0.238 53 S C 1.563 176.248 174.600 0.142 0.000 1.028 53 S CA 1.232 59.543 58.200 0.186 0.000 1.000 53 S CB -0.938 62.340 63.200 0.129 0.000 0.797 53 S HN 0.752 nan 8.310 nan 0.000 0.487 54 G N 0.083 108.980 108.800 0.162 0.000 3.327 54 G HA2 0.442 4.403 3.960 0.001 0.000 0.240 54 G HA3 0.442 4.403 3.960 0.001 0.000 0.240 54 G C 1.072 176.042 174.900 0.117 0.000 1.222 54 G CA -0.022 45.144 45.100 0.111 0.000 0.871 54 G HN 1.105 nan 8.290 nan 0.000 0.525 55 G N 0.835 109.715 108.800 0.133 0.000 2.228 55 G HA2 -0.336 3.625 3.960 0.001 0.000 0.270 55 G HA3 -0.336 3.625 3.960 0.001 0.000 0.270 55 G C 0.356 175.323 174.900 0.111 0.000 0.976 55 G CA 0.465 45.631 45.100 0.110 0.000 0.636 55 G HN 0.788 nan 8.290 nan 0.000 0.542 56 D N 1.280 121.775 120.400 0.159 0.000 2.308 56 D HA 0.470 5.111 4.640 0.001 0.000 0.251 56 D C 0.650 177.062 176.300 0.187 0.000 1.127 56 D CA 0.529 54.625 54.000 0.161 0.000 0.876 56 D CB 1.209 42.113 40.800 0.173 0.000 1.176 56 D HN 0.497 nan 8.370 nan 0.000 0.446 57 T N -0.757 113.806 114.554 0.015 0.000 2.952 57 T HA 0.491 4.842 4.350 0.001 0.000 0.286 57 T C -0.519 174.063 174.700 -0.198 0.000 1.024 57 T CA -0.974 61.019 62.100 -0.178 0.000 1.029 57 T CB 2.130 70.739 68.868 -0.431 0.000 1.094 57 T HN 0.373 nan 8.240 nan 0.000 0.515 58 D N 0.848 121.110 120.400 -0.230 0.000 2.855 58 D HA 0.343 4.984 4.640 0.001 0.000 0.241 58 D C -1.320 174.983 176.300 0.006 0.000 1.277 58 D CA -0.219 53.791 54.000 0.017 0.000 0.918 58 D CB 1.820 42.880 40.800 0.433 0.000 1.462 58 D HN 0.475 nan 8.370 nan 0.000 0.559 59 Y N 0.432 120.840 120.300 0.180 0.000 2.567 59 Y HA 0.263 4.814 4.550 0.002 0.000 0.333 59 Y C 0.899 176.912 175.900 0.188 0.000 1.106 59 Y CA -1.200 56.925 58.100 0.042 0.000 1.157 59 Y CB 0.841 39.324 38.460 0.038 0.000 1.277 59 Y HN 0.208 nan 8.280 nan 0.000 0.490 60 N N 0.863 119.749 118.700 0.311 0.000 2.458 60 N HA 0.160 4.901 4.740 0.001 0.000 0.270 60 N C 0.741 176.453 175.510 0.337 0.000 1.102 60 N CA 0.512 53.824 53.050 0.437 0.000 0.967 60 N CB 1.640 40.430 38.487 0.506 0.000 1.078 60 N HN 0.896 nan 8.380 nan 0.000 0.471 61 A N 4.630 127.613 122.820 0.272 0.000 1.915 61 A HA -0.258 4.063 4.320 0.001 0.000 0.220 61 A C 2.071 179.694 177.584 0.065 0.000 1.198 61 A CA 2.445 54.579 52.037 0.162 0.000 0.647 61 A CB -1.067 18.011 19.000 0.130 0.000 0.825 61 A HN 0.817 nan 8.150 nan 0.000 0.456 62 A N -2.359 120.458 122.820 -0.006 0.000 2.076 62 A HA 0.082 4.403 4.320 0.001 0.000 0.220 62 A C 1.676 178.960 177.584 -0.500 0.000 1.160 62 A CA 1.622 53.491 52.037 -0.279 0.000 0.653 62 A CB -0.559 18.185 19.000 -0.428 0.000 0.801 62 A HN 0.567 nan 8.150 nan 0.000 0.455 63 F N -2.271 117.696 119.950 0.030 0.000 2.752 63 F HA 0.251 4.779 4.527 0.001 0.000 0.310 63 F C 1.715 177.441 175.800 -0.122 0.000 1.097 63 F CA -0.500 57.477 58.000 -0.038 0.000 1.238 63 F CB -0.018 38.956 39.000 -0.043 0.000 1.061 63 F HN 0.082 nan 8.300 nan 0.000 0.591 64 I N 1.237 121.853 120.570 0.076 0.000 2.147 64 I HA -0.409 3.762 4.170 0.001 0.000 0.245 64 I C 2.333 178.404 176.117 -0.077 0.000 1.059 64 I CA 2.377 63.669 61.300 -0.013 0.000 1.320 64 I CB -0.725 37.368 38.000 0.156 0.000 1.021 64 I HN 0.254 nan 8.210 nan 0.000 0.415 65 S N 1.488 117.171 115.700 -0.029 0.000 2.420 65 S HA -0.208 4.263 4.470 0.001 0.000 0.237 65 S C 1.486 176.043 174.600 -0.072 0.000 1.023 65 S CA 1.394 59.572 58.200 -0.038 0.000 0.991 65 S CB -0.539 62.646 63.200 -0.026 0.000 0.792 65 S HN 0.772 nan 8.310 nan 0.000 0.488 66 R N -0.671 119.771 120.500 -0.097 0.000 2.616 66 R HA 0.550 4.891 4.340 0.001 0.000 0.427 66 R C -1.157 174.997 176.300 -0.243 0.000 1.030 66 R CA -0.482 55.541 56.100 -0.128 0.000 1.133 66 R CB -0.098 30.163 30.300 -0.064 0.000 1.444 66 R HN 0.189 nan 8.270 nan 0.000 0.578 67 L N 0.995 121.992 121.223 -0.376 0.000 2.346 67 L HA 0.489 4.830 4.340 0.001 0.000 0.274 67 L C -0.412 176.063 176.870 -0.658 0.000 1.007 67 L CA -0.410 54.055 54.840 -0.625 0.000 0.818 67 L CB 2.245 43.849 42.059 -0.758 0.000 1.284 67 L HN 0.155 nan 8.230 nan 0.000 0.424 68 S N 4.387 119.735 115.700 -0.587 0.000 2.524 68 S HA 0.586 5.057 4.470 0.001 0.000 0.227 68 S C -0.804 173.634 174.600 -0.270 0.000 1.304 68 S CA -0.492 57.509 58.200 -0.330 0.000 1.185 68 S CB -0.062 62.993 63.200 -0.242 0.000 1.104 68 S HN 0.421 nan 8.310 nan 0.000 0.475 69 I N 4.915 125.440 120.570 -0.075 0.000 2.315 69 I HA 0.405 4.575 4.170 0.001 0.000 0.291 69 I C 0.554 176.726 176.117 0.093 0.000 1.006 69 I CA -0.134 61.158 61.300 -0.012 0.000 1.265 69 I CB 1.613 39.680 38.000 0.112 0.000 1.387 69 I HN 0.610 nan 8.210 nan 0.000 0.475 70 T N 3.305 117.941 114.554 0.135 0.000 2.831 70 T HA 0.787 5.138 4.350 0.001 0.000 0.287 70 T C -0.672 174.263 174.700 0.392 0.000 1.070 70 T CA -1.024 61.201 62.100 0.208 0.000 1.010 70 T CB 2.629 71.571 68.868 0.122 0.000 1.264 70 T HN 0.717 nan 8.240 nan 0.000 0.532 71 K N -0.837 119.828 120.400 0.441 0.000 2.614 71 K HA 0.612 4.933 4.320 0.001 0.000 0.293 71 K C -2.227 174.628 176.600 0.424 0.000 1.045 71 K CA -0.946 55.574 56.287 0.390 0.000 0.880 71 K CB 1.615 34.206 32.500 0.152 0.000 1.552 71 K HN 0.546 nan 8.250 nan 0.000 0.404 72 D N 0.266 120.840 120.400 0.291 0.000 2.358 72 D HA 0.240 4.881 4.640 0.001 0.000 0.253 72 D C -0.457 175.904 176.300 0.101 0.000 1.288 72 D CA -0.322 53.818 54.000 0.234 0.000 0.950 72 D CB 1.085 42.081 40.800 0.325 0.000 1.197 72 D HN 0.649 nan 8.370 nan 0.000 0.550 73 N N 0.553 119.301 118.700 0.081 0.000 2.069 73 N HA -0.260 4.481 4.740 0.001 0.000 0.196 73 N C 1.758 177.282 175.510 0.023 0.000 1.024 73 N CA 2.370 55.449 53.050 0.048 0.000 0.869 73 N CB -0.029 38.487 38.487 0.050 0.000 1.035 73 N HN 0.348 nan 8.380 nan 0.000 0.434 74 S N 0.219 115.937 115.700 0.030 0.000 2.387 74 S HA 0.006 4.477 4.470 0.001 0.000 0.226 74 S C 1.453 176.056 174.600 0.004 0.000 1.026 74 S CA 0.807 59.016 58.200 0.015 0.000 0.972 74 S CB -0.153 63.060 63.200 0.021 0.000 0.814 74 S HN 0.301 nan 8.310 nan 0.000 0.477 75 K N 1.340 121.753 120.400 0.022 0.000 2.486 75 K HA 0.215 4.536 4.320 0.001 0.000 0.194 75 K C -0.044 176.532 176.600 -0.040 0.000 1.033 75 K CA 0.443 56.737 56.287 0.013 0.000 1.004 75 K CB -0.098 32.444 32.500 0.071 0.000 0.798 75 K HN 0.235 nan 8.250 nan 0.000 0.495 76 S N 1.404 117.066 115.700 -0.064 0.000 3.749 76 S HA -0.160 4.311 4.470 0.001 0.000 0.348 76 S C -0.708 173.793 174.600 -0.165 0.000 1.045 76 S CA 0.733 58.853 58.200 -0.133 0.000 1.051 76 S CB -1.209 61.886 63.200 -0.175 0.000 0.898 76 S HN 0.462 nan 8.310 nan 0.000 0.472 77 Q N -0.291 119.400 119.800 -0.182 0.000 2.305 77 Q HA 0.625 4.966 4.340 0.001 0.000 0.271 77 Q C -0.448 175.209 176.000 -0.571 0.000 1.046 77 Q CA -0.785 54.796 55.803 -0.371 0.000 0.798 77 Q CB 2.263 30.721 28.738 -0.466 0.000 1.286 77 Q HN 0.200 nan 8.270 nan 0.000 0.435 78 V N 1.764 121.422 119.914 -0.427 0.000 2.973 78 V HA 0.540 4.660 4.120 0.001 0.000 0.314 78 V C -0.805 174.996 176.094 -0.489 0.000 1.066 78 V CA -0.419 61.754 62.300 -0.212 0.000 1.021 78 V CB 0.900 32.858 31.823 0.225 0.000 1.076 78 V HN 0.582 nan 8.190 nan 0.000 0.462 79 F N 2.311 122.337 119.950 0.127 0.000 2.659 79 F HA 0.463 4.990 4.527 0.001 0.000 0.342 79 F C -0.629 175.047 175.800 -0.207 0.000 1.168 79 F CA -0.420 57.573 58.000 -0.012 0.000 1.003 79 F CB 1.383 40.364 39.000 -0.031 0.000 1.267 79 F HN 0.364 nan 8.300 nan 0.000 0.463 80 F N 5.272 124.897 119.950 -0.541 0.000 2.420 80 F HA 0.662 5.190 4.527 0.001 0.000 0.342 80 F C -0.600 174.885 175.800 -0.526 0.000 1.113 80 F CA -0.469 56.976 58.000 -0.925 0.000 1.059 80 F CB 0.856 38.592 39.000 -2.106 0.000 1.128 80 F HN 0.381 nan 8.300 nan 0.000 0.475 81 K N 7.770 127.665 120.400 -0.843 0.000 2.523 81 K HA 0.638 4.958 4.320 0.001 0.000 0.257 81 K C -2.286 173.853 176.600 -0.768 0.000 0.932 81 K CA -0.683 55.245 56.287 -0.598 0.000 0.812 81 K CB 1.777 34.087 32.500 -0.317 0.000 1.326 81 K HN 0.856 nan 8.250 nan 0.000 0.433 82 L N 3.738 124.974 121.223 0.022 0.000 3.586 82 L HA 0.120 4.461 4.340 0.001 0.000 0.267 82 L C -1.234 175.674 176.870 0.064 0.000 0.980 82 L CA -0.719 54.153 54.840 0.054 0.000 1.199 82 L CB 1.970 44.057 42.059 0.048 0.000 1.946 82 L HN 0.687 nan 8.230 nan 0.000 0.595 83 Q N 2.840 122.688 119.800 0.081 0.000 2.205 83 Q HA 0.390 4.731 4.340 0.001 0.000 0.249 83 Q C -1.734 174.322 176.000 0.094 0.000 0.948 83 Q CA -1.866 53.983 55.803 0.076 0.000 0.895 83 Q CB 1.565 30.344 28.738 0.068 0.000 1.249 83 Q HN 0.251 nan 8.270 nan 0.000 0.458 84 P HA -0.197 nan 4.420 nan 0.000 0.218 84 P C 0.679 178.041 177.300 0.103 0.000 1.146 84 P CA 1.413 64.571 63.100 0.097 0.000 0.820 84 P CB 0.229 31.980 31.700 0.085 0.000 0.778 85 N N -1.755 117.006 118.700 0.101 0.000 2.461 85 N HA -0.065 4.675 4.740 0.001 0.000 0.188 85 N C 0.291 175.883 175.510 0.137 0.000 1.134 85 N CA 0.698 53.812 53.050 0.105 0.000 0.878 85 N CB -0.505 38.036 38.487 0.090 0.000 0.972 85 N HN 0.111 nan 8.380 nan 0.000 0.456 86 D N 0.750 121.247 120.400 0.163 0.000 2.358 86 D HA 0.007 4.648 4.640 0.001 0.000 0.224 86 D C 0.074 176.518 176.300 0.239 0.000 1.123 86 D CA -0.098 54.039 54.000 0.228 0.000 0.833 86 D CB 0.375 41.326 40.800 0.251 0.000 0.946 86 D HN 0.381 nan 8.370 nan 0.000 0.505 87 R N 0.997 121.597 120.500 0.166 0.000 2.267 87 R HA 0.445 4.786 4.340 0.001 0.000 0.319 87 R C -0.569 175.787 176.300 0.094 0.000 1.067 87 R CA -0.008 56.179 56.100 0.145 0.000 0.936 87 R CB 0.481 30.846 30.300 0.109 0.000 1.006 87 R HN -0.011 nan 8.270 nan 0.000 0.452 88 A N 4.175 127.038 122.820 0.072 0.000 2.457 88 A HA 0.420 4.741 4.320 0.001 0.000 0.305 88 A C -1.801 175.703 177.584 -0.132 0.000 1.110 88 A CA -0.879 51.100 52.037 -0.096 0.000 0.616 88 A CB 0.635 19.462 19.000 -0.288 0.000 1.371 88 A HN 0.543 nan 8.150 nan 0.000 0.525 89 I N 0.771 121.196 120.570 -0.243 0.000 2.339 89 I HA 0.496 4.667 4.170 0.001 0.000 0.290 89 I C -1.157 174.680 176.117 -0.466 0.000 0.994 89 I CA -0.071 61.070 61.300 -0.265 0.000 1.191 89 I CB 0.913 38.750 38.000 -0.271 0.000 1.343 89 I HN 0.459 nan 8.210 nan 0.000 0.458 90 Y N 5.546 125.669 120.300 -0.295 0.000 2.308 90 Y HA 0.539 5.089 4.550 0.001 0.000 0.329 90 Y C -0.361 175.342 175.900 -0.329 0.000 1.111 90 Y CA -0.138 57.822 58.100 -0.232 0.000 1.179 90 Y CB 0.809 39.136 38.460 -0.221 0.000 1.201 90 Y HN 0.383 nan 8.280 nan 0.000 0.483 91 Y N 0.430 120.775 120.300 0.076 0.000 2.621 91 Y HA 0.607 5.158 4.550 0.001 0.000 0.334 91 Y C -0.501 175.125 175.900 -0.457 0.000 1.074 91 Y CA -1.339 56.743 58.100 -0.030 0.000 1.149 91 Y CB 1.882 40.478 38.460 0.228 0.000 1.302 91 Y HN 0.599 nan 8.280 nan 0.000 0.501 92 c N 2.253 120.621 118.600 -0.387 0.000 2.522 92 c HA 0.909 5.480 4.570 0.001 0.000 0.344 92 c C -1.098 172.650 174.090 -0.571 0.000 1.104 92 c CA -0.339 55.444 56.329 -0.910 0.000 1.317 92 c CB -1.124 40.821 42.510 -0.942 0.000 1.896 92 c HN 0.838 nan 8.230 nan 0.000 0.443 93 A N 5.874 128.254 122.820 -0.733 0.000 2.356 93 A HA 0.782 5.103 4.320 0.001 0.000 0.310 93 A C -0.340 176.936 177.584 -0.513 0.000 1.075 93 A CA -0.592 50.904 52.037 -0.902 0.000 0.746 93 A CB 0.820 18.576 19.000 -2.074 0.000 1.221 93 A HN 0.983 nan 8.150 nan 0.000 0.443 94 R N 1.152 121.429 120.500 -0.371 0.000 2.638 94 R HA 0.013 4.354 4.340 0.001 0.000 0.268 94 R C 1.672 177.884 176.300 -0.146 0.000 1.006 94 R CA 0.098 56.025 56.100 -0.289 0.000 1.088 94 R CB 0.463 30.503 30.300 -0.434 0.000 0.950 94 R HN 0.875 nan 8.270 nan 0.000 0.419 95 R N 3.270 123.766 120.500 -0.007 0.000 2.062 95 R HA -0.076 4.265 4.340 0.001 0.000 0.231 95 R C 0.996 177.379 176.300 0.138 0.000 1.136 95 R CA 1.882 58.120 56.100 0.230 0.000 0.948 95 R CB -0.636 29.825 30.300 0.268 0.000 0.845 95 R HN 0.763 nan 8.270 nan 0.000 0.430 96 G N -0.099 108.739 108.800 0.063 0.000 3.048 96 G HA2 0.248 4.209 3.960 0.001 0.000 0.151 96 G HA3 0.248 4.209 3.960 0.001 0.000 0.151 96 G C 0.230 175.050 174.900 -0.132 0.000 1.803 96 G CA 0.092 45.210 45.100 0.030 0.000 1.047 96 G HN 0.543 nan 8.290 nan 0.000 0.513 102 F N 1.512 121.407 119.950 -0.091 0.000 2.529 102 F HA 0.698 5.226 4.527 0.001 0.000 0.320 102 F C -0.461 175.322 175.800 -0.027 0.000 1.118 102 F CA -0.622 57.374 58.000 -0.007 0.000 0.915 102 F CB 1.268 40.200 39.000 -0.113 0.000 1.161 102 F HN 0.164 nan 8.300 nan 0.000 0.445 103 W N 0.790 122.132 121.300 0.070 0.000 2.869 103 W HA 0.745 5.405 4.660 0.001 0.000 0.345 103 W C 0.311 176.866 176.519 0.059 0.000 1.191 103 W CA -0.987 56.364 57.345 0.009 0.000 1.104 103 W CB 0.965 30.379 29.460 -0.076 0.000 1.471 103 W HN 0.626 nan 8.180 nan 0.000 0.612 104 G N -0.336 108.664 108.800 0.334 0.000 2.462 104 G HA2 0.337 4.297 3.960 0.001 0.000 0.319 104 G HA3 0.337 4.297 3.960 0.001 0.000 0.319 104 G C 0.360 175.424 174.900 0.273 0.000 1.171 104 G CA -0.494 44.730 45.100 0.206 0.000 0.920 104 G HN 0.594 nan 8.290 nan 0.000 0.499 105 Q N -0.205 119.679 119.800 0.140 0.000 2.197 105 Q HA 0.224 4.564 4.340 0.001 0.000 0.207 105 Q C 1.103 177.139 176.000 0.060 0.000 0.984 105 Q CA 0.878 56.740 55.803 0.099 0.000 0.869 105 Q CB -0.284 28.477 28.738 0.039 0.000 0.906 105 Q HN 1.567 nan 8.270 nan 0.000 0.426 106 G N -0.736 108.043 108.800 -0.035 0.000 2.587 106 G HA2 -0.024 3.937 3.960 0.001 0.000 0.686 106 G HA3 -0.024 3.937 3.960 0.001 0.000 0.686 106 G C -0.827 173.967 174.900 -0.177 0.000 1.236 106 G CA -0.410 44.494 45.100 -0.326 0.000 0.820 106 G HN 0.159 nan 8.290 nan 0.000 0.645 107 T N 0.878 115.327 114.554 -0.175 0.000 3.050 107 T HA 0.577 4.928 4.350 0.001 0.000 0.310 107 T C 0.065 174.758 174.700 -0.013 0.000 0.978 107 T CA 0.257 62.324 62.100 -0.055 0.000 1.013 107 T CB 1.639 70.510 68.868 0.004 0.000 1.000 107 T HN 1.072 nan 8.240 nan 0.000 0.447 108 T N 2.866 117.404 114.554 -0.027 0.000 2.856 108 T HA 0.567 4.918 4.350 0.001 0.000 0.292 108 T C -0.347 174.381 174.700 0.047 0.000 0.980 108 T CA -0.305 61.798 62.100 0.005 0.000 1.091 108 T CB 0.287 69.130 68.868 -0.042 0.000 0.936 108 T HN 0.336 nan 8.240 nan 0.000 0.503 109 V N 5.758 125.744 119.914 0.121 0.000 2.409 109 V HA 0.441 4.562 4.120 0.001 0.000 0.291 109 V C 0.250 176.401 176.094 0.096 0.000 1.020 109 V CA -0.771 61.597 62.300 0.114 0.000 0.848 109 V CB 1.921 33.848 31.823 0.173 0.000 0.990 109 V HN 1.039 nan 8.190 nan 0.000 0.430 110 T N 4.341 118.929 114.554 0.056 0.000 2.794 110 T HA 0.540 4.890 4.350 0.001 0.000 0.280 110 T C -0.266 174.493 174.700 0.098 0.000 0.987 110 T CA -0.416 61.715 62.100 0.052 0.000 0.993 110 T CB 1.622 70.467 68.868 -0.038 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 4.014 124.001 119.914 0.121 0.000 2.266 111 V HA 0.579 4.700 4.120 0.001 0.000 0.271 111 V C -0.087 176.096 176.094 0.149 0.000 1.032 111 V CA -0.627 61.748 62.300 0.125 0.000 0.806 111 V CB 0.021 31.910 31.823 0.111 0.000 1.052 111 V HN 1.087 nan 8.190 nan 0.000 0.449 112 S N 1.621 117.435 115.700 0.189 0.000 2.596 112 S HA 0.529 5.000 4.470 0.001 0.000 0.270 112 S C -0.270 174.425 174.600 0.157 0.000 1.155 112 S CA -0.701 57.619 58.200 0.201 0.000 0.827 112 S CB 2.033 65.442 63.200 0.348 0.000 1.130 112 S HN 0.357 nan 8.310 nan 0.000 0.467 113 S N 0.521 116.273 115.700 0.087 0.000 3.208 113 S HA 0.663 5.133 4.470 0.001 0.000 0.195 113 S C -0.174 174.412 174.600 -0.024 0.000 1.394 113 S CA -0.121 58.103 58.200 0.039 0.000 1.127 113 S CB -1.428 61.785 63.200 0.021 0.000 1.282 113 S HN 1.146 nan 8.310 nan 0.000 0.513 114 A N 1.664 124.457 122.820 -0.045 0.000 2.498 114 A HA 0.787 5.108 4.320 0.001 0.000 0.298 114 A C 0.347 177.798 177.584 -0.222 0.000 1.075 114 A CA -0.679 51.188 52.037 -0.285 0.000 0.714 114 A CB 0.924 19.463 19.000 -0.768 0.000 1.299 114 A HN 0.872 nan 8.150 nan 0.000 0.407 115 S N 0.240 115.792 115.700 -0.246 0.000 2.594 115 S HA 0.095 4.566 4.470 0.001 0.000 0.259 115 S C 0.508 175.196 174.600 0.146 0.000 1.399 115 S CA 1.060 59.223 58.200 -0.061 0.000 0.985 115 S CB -0.149 63.006 63.200 -0.074 0.000 0.870 115 S HN 0.977 nan 8.310 nan 0.000 0.542 116 T N 0.052 114.725 114.554 0.199 0.000 3.200 116 T HA 0.249 4.599 4.350 0.001 0.000 0.284 116 T C -0.170 174.737 174.700 0.345 0.000 1.009 116 T CA -0.201 62.083 62.100 0.305 0.000 0.907 116 T CB -0.335 68.632 68.868 0.166 0.000 1.120 116 T HN 0.796 nan 8.240 nan 0.000 0.534 117 T N 3.596 118.324 114.554 0.290 0.000 2.499 117 T HA 0.038 4.389 4.350 0.001 0.000 0.208 117 T C 0.618 175.508 174.700 0.317 0.000 1.023 117 T CA 0.195 62.445 62.100 0.250 0.000 1.166 117 T CB -0.062 68.927 68.868 0.202 0.000 0.998 117 T HN 0.498 nan 8.240 nan 0.000 0.447 118 A N 6.998 129.954 122.820 0.228 0.000 2.366 118 A HA 0.558 4.878 4.320 0.001 0.000 0.272 118 A C -1.533 176.138 177.584 0.144 0.000 1.135 118 A CA -1.665 50.505 52.037 0.222 0.000 0.804 118 A CB 0.170 19.249 19.000 0.132 0.000 1.064 118 A HN 0.619 nan 8.150 nan 0.000 0.499 119 P HA 0.122 nan 4.420 nan 0.000 0.269 119 P C -0.526 176.756 177.300 -0.030 0.000 1.215 119 P CA -0.020 63.129 63.100 0.083 0.000 0.780 119 P CB 0.770 32.494 31.700 0.039 0.000 0.898 120 S N 0.802 116.428 115.700 -0.123 0.000 2.498 120 S HA 0.294 4.765 4.470 0.001 0.000 0.324 120 S C -0.004 174.273 174.600 -0.539 0.000 1.071 120 S CA -0.676 57.303 58.200 -0.368 0.000 1.113 120 S CB 0.576 63.481 63.200 -0.491 0.000 0.976 120 S HN 0.194 nan 8.310 nan 0.000 0.462 121 V N 5.103 124.788 119.914 -0.382 0.000 2.334 121 V HA 0.315 4.436 4.120 0.001 0.000 0.267 121 V C -1.103 174.869 176.094 -0.204 0.000 1.040 121 V CA -0.511 61.639 62.300 -0.250 0.000 0.866 121 V CB -0.657 31.090 31.823 -0.125 0.000 1.019 121 V HN 0.717 nan 8.190 nan 0.000 0.468 122 Y N 6.805 127.134 120.300 0.049 0.000 2.352 122 Y HA 0.541 5.091 4.550 0.001 0.000 0.339 122 Y C -1.868 174.072 175.900 0.067 0.000 0.992 122 Y CA -3.344 54.788 58.100 0.053 0.000 1.100 122 Y CB 1.407 39.898 38.460 0.052 0.000 1.192 122 Y HN 0.416 nan 8.280 nan 0.000 0.458 123 P HA 0.281 nan 4.420 nan 0.000 0.274 123 P C -1.004 176.404 177.300 0.179 0.000 1.256 123 P CA -0.244 62.971 63.100 0.192 0.000 0.795 123 P CB 1.668 33.476 31.700 0.180 0.000 1.038 124 L N 0.489 121.808 121.223 0.160 0.000 2.446 124 L HA 0.614 4.955 4.340 0.001 0.000 0.268 124 L C -0.173 176.719 176.870 0.037 0.000 0.975 124 L CA -0.688 54.210 54.840 0.098 0.000 0.848 124 L CB 1.770 43.881 42.059 0.086 0.000 1.225 124 L HN 0.409 nan 8.230 nan 0.000 0.410 125 A N 4.888 127.736 122.820 0.046 0.000 2.355 125 A HA 0.935 5.255 4.320 0.001 0.000 0.324 125 A C -2.627 174.963 177.584 0.011 0.000 1.117 125 A CA -1.540 50.496 52.037 -0.002 0.000 0.785 125 A CB 1.300 20.475 19.000 0.292 0.000 1.254 125 A HN 0.391 nan 8.150 nan 0.000 0.453 126 P HA 0.168 nan 4.420 nan 0.000 0.276 126 P C 1.223 178.610 177.300 0.146 0.000 1.253 126 P CA -0.101 63.012 63.100 0.021 0.000 0.766 126 P CB 0.943 32.628 31.700 -0.024 0.000 0.845 127 V N 2.287 122.258 119.914 0.095 0.000 2.231 127 V HA -0.159 3.962 4.120 0.001 0.000 0.248 127 V C 0.931 177.090 176.094 0.108 0.000 1.054 127 V CA 1.843 64.202 62.300 0.097 0.000 1.015 127 V CB -1.870 29.986 31.823 0.056 0.000 0.638 127 V HN 0.652 nan 8.190 nan 0.000 0.444 128 S N 0.701 116.454 115.700 0.087 0.000 2.530 128 S HA 0.752 5.223 4.470 0.001 0.000 0.322 128 S C 0.173 174.832 174.600 0.097 0.000 1.085 128 S CA -0.069 58.181 58.200 0.083 0.000 1.096 128 S CB 0.980 64.210 63.200 0.051 0.000 0.988 128 S HN 0.870 nan 8.310 nan 0.000 0.466 129 G N 1.347 110.225 108.800 0.131 0.000 2.636 129 G HA2 0.392 4.353 3.960 0.001 0.000 0.246 129 G HA3 0.392 4.353 3.960 0.001 0.000 0.246 129 G C -0.903 174.048 174.900 0.085 0.000 1.216 129 G CA -0.655 44.531 45.100 0.143 0.000 0.854 129 G HN 0.700 nan 8.290 nan 0.000 0.572 130 D N 0.366 120.810 120.400 0.075 0.000 2.325 130 D HA 0.189 4.830 4.640 0.001 0.000 0.251 130 D C 1.429 177.757 176.300 0.046 0.000 1.196 130 D CA -0.010 54.019 54.000 0.047 0.000 0.866 130 D CB 1.592 42.413 40.800 0.034 0.000 1.101 130 D HN 0.406 nan 8.370 nan 0.000 0.476 131 Q N 1.040 120.861 119.800 0.036 0.000 2.084 131 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 131 Q C 0.302 176.318 176.000 0.026 0.000 0.978 131 Q CA 0.840 56.661 55.803 0.030 0.000 0.844 131 Q CB -0.011 28.741 28.738 0.023 0.000 0.898 131 Q HN 0.472 nan 8.270 nan 0.000 0.426 132 T N 1.857 116.425 114.554 0.022 0.000 2.867 132 T HA -0.022 4.329 4.350 0.001 0.000 0.297 132 T C 0.343 175.057 174.700 0.023 0.000 0.989 132 T CA -0.011 62.100 62.100 0.018 0.000 1.159 132 T CB 0.211 69.087 68.868 0.014 0.000 0.928 132 T HN 0.188 nan 8.240 nan 0.000 0.538 133 N N 2.071 120.784 118.700 0.021 0.000 2.626 133 N HA -0.027 4.713 4.740 0.001 0.000 0.226 133 N C 1.453 176.976 175.510 0.021 0.000 1.376 133 N CA -0.052 53.013 53.050 0.025 0.000 0.894 133 N CB 0.048 38.547 38.487 0.022 0.000 1.218 133 N HN 0.628 nan 8.380 nan 0.000 0.492 134 S N -1.988 113.723 115.700 0.019 0.000 2.291 134 S HA 0.251 4.722 4.470 0.001 0.000 0.185 134 S C 0.530 175.138 174.600 0.013 0.000 0.996 134 S CA -0.039 58.169 58.200 0.013 0.000 0.997 134 S CB 0.129 63.334 63.200 0.008 0.000 0.899 134 S HN 0.037 nan 8.310 nan 0.000 0.493 135 S N -0.538 115.167 115.700 0.009 0.000 2.627 135 S HA 0.780 5.251 4.470 0.001 0.000 0.283 135 S C -1.513 173.087 174.600 -0.001 0.000 1.127 135 S CA -0.624 57.576 58.200 0.001 0.000 0.863 135 S CB 1.997 65.189 63.200 -0.013 0.000 1.121 135 S HN 0.637 nan 8.310 nan 0.000 0.479 136 V N 1.657 121.560 119.914 -0.019 0.000 2.686 136 V HA 0.711 4.832 4.120 0.001 0.000 0.306 136 V C -1.237 174.775 176.094 -0.138 0.000 1.065 136 V CA -0.065 62.208 62.300 -0.045 0.000 0.894 136 V CB 2.089 33.933 31.823 0.035 0.000 1.004 136 V HN 0.954 nan 8.190 nan 0.000 0.424 137 T N 7.846 122.291 114.554 -0.181 0.000 2.792 137 T HA 0.641 4.991 4.350 0.001 0.000 0.280 137 T C -0.817 173.691 174.700 -0.320 0.000 0.990 137 T CA -0.399 61.566 62.100 -0.224 0.000 0.960 137 T CB 1.083 69.866 68.868 -0.142 0.000 0.939 137 T HN 0.426 nan 8.240 nan 0.000 0.439 138 L N 1.899 122.884 121.223 -0.397 0.000 2.298 138 L HA 0.972 5.313 4.340 0.001 0.000 0.268 138 L C 0.782 177.506 176.870 -0.243 0.000 1.010 138 L CA -0.650 53.954 54.840 -0.393 0.000 0.812 138 L CB 1.139 42.903 42.059 -0.493 0.000 1.331 138 L HN 0.837 nan 8.230 nan 0.000 0.450 139 G N -1.215 107.568 108.800 -0.028 0.000 2.682 139 G HA2 0.564 4.525 3.960 0.001 0.000 0.290 139 G HA3 0.564 4.525 3.960 0.001 0.000 0.290 139 G C -2.086 173.058 174.900 0.406 0.000 1.425 139 G CA -0.339 44.854 45.100 0.155 0.000 0.807 139 G HN 0.669 nan 8.290 nan 0.000 0.482 140 c N -0.346 118.513 118.600 0.431 0.000 2.880 140 c HA 0.818 5.389 4.570 0.001 0.000 0.320 140 c C -1.455 172.773 174.090 0.229 0.000 1.176 140 c CA -0.616 55.898 56.329 0.309 0.000 1.390 140 c CB 0.902 43.544 42.510 0.219 0.000 1.846 140 c HN 0.897 nan 8.230 nan 0.000 0.478 141 L N 5.120 126.451 121.223 0.180 0.000 2.385 141 L HA 0.808 5.149 4.340 0.001 0.000 0.273 141 L C -0.994 175.937 176.870 0.102 0.000 0.990 141 L CA -0.119 54.824 54.840 0.171 0.000 0.821 141 L CB 2.037 44.230 42.059 0.224 0.000 1.279 141 L HN 0.491 nan 8.230 nan 0.000 0.412 142 V N 5.350 125.332 119.914 0.112 0.000 2.289 142 V HA 0.456 4.577 4.120 0.001 0.000 0.272 142 V C -0.029 176.149 176.094 0.140 0.000 1.026 142 V CA -0.696 61.662 62.300 0.098 0.000 0.807 142 V CB 0.716 32.632 31.823 0.155 0.000 1.044 142 V HN 0.712 nan 8.190 nan 0.000 0.443 143 K N 2.011 122.434 120.400 0.039 0.000 2.139 143 K HA 0.714 5.035 4.320 0.001 0.000 0.243 143 K C 0.805 177.421 176.600 0.026 0.000 0.983 143 K CA -0.272 56.034 56.287 0.032 0.000 0.890 143 K CB 1.582 34.139 32.500 0.094 0.000 1.090 143 K HN 0.853 nan 8.250 nan 0.000 0.445 144 G N 2.099 110.888 108.800 -0.019 0.000 2.381 144 G HA2 -0.234 3.727 3.960 0.001 0.000 0.281 144 G HA3 -0.234 3.727 3.960 0.001 0.000 0.281 144 G C -0.940 174.026 174.900 0.110 0.000 0.984 144 G CA 0.736 45.847 45.100 0.019 0.000 1.339 144 G HN 0.570 nan 8.290 nan 0.000 0.485 145 Y N -1.293 119.035 120.300 0.046 0.000 2.609 145 Y HA 0.785 5.336 4.550 0.002 0.000 0.336 145 Y C -0.006 176.013 175.900 0.198 0.000 1.129 145 Y CA -2.191 55.901 58.100 -0.014 0.000 1.040 145 Y CB 0.568 38.791 38.460 -0.395 0.000 1.310 145 Y HN 0.232 nan 8.280 nan 0.000 0.460 146 F N 1.959 122.130 119.950 0.369 0.000 2.468 146 F HA 0.582 5.110 4.527 0.002 0.000 0.250 146 F C -2.055 174.021 175.800 0.461 0.000 0.990 146 F CA -1.162 57.077 58.000 0.397 0.000 1.043 146 F CB -0.562 38.598 39.000 0.265 0.000 1.184 146 F HN 0.364 nan 8.300 nan 0.000 0.690 147 P HA -0.025 nan 4.420 nan 0.000 0.253 147 P C 0.283 177.583 177.300 -0.000 0.000 1.170 147 P CA 0.678 63.753 63.100 -0.042 0.000 0.806 147 P CB 0.381 32.143 31.700 0.102 0.000 0.775 148 E N 6.855 126.834 120.200 -0.369 0.000 2.197 148 E HA -0.173 4.178 4.350 0.001 0.000 0.205 148 E C -1.125 175.345 176.600 -0.215 0.000 1.029 148 E CA 1.318 57.412 56.400 -0.510 0.000 0.828 148 E CB -1.879 27.358 29.700 -0.770 0.000 0.737 148 E HN 0.418 nan 8.360 nan 0.000 0.464 149 P HA -0.003 nan 4.420 nan 0.000 0.262 149 P C -0.997 176.261 177.300 -0.069 0.000 1.199 149 P CA 0.384 63.429 63.100 -0.092 0.000 0.763 149 P CB 0.952 32.609 31.700 -0.073 0.000 0.790 150 V N 3.678 123.506 119.914 -0.144 0.000 2.817 150 V HA 0.277 4.398 4.120 0.001 0.000 0.303 150 V C 0.057 176.070 176.094 -0.136 0.000 1.151 150 V CA -0.447 61.733 62.300 -0.201 0.000 0.929 150 V CB 2.518 34.022 31.823 -0.533 0.000 1.030 150 V HN 0.459 nan 8.190 nan 0.000 0.427 151 T N 5.275 119.763 114.554 -0.109 0.000 2.929 151 T HA 0.834 5.185 4.350 0.001 0.000 0.284 151 T C -0.702 173.943 174.700 -0.092 0.000 1.014 151 T CA -0.420 61.631 62.100 -0.082 0.000 1.051 151 T CB 1.753 70.581 68.868 -0.067 0.000 1.028 151 T HN 0.572 nan 8.240 nan 0.000 0.485 152 L N 1.173 122.351 121.223 -0.075 0.000 2.466 152 L HA 0.809 5.150 4.340 0.001 0.000 0.258 152 L C -0.871 175.936 176.870 -0.105 0.000 0.973 152 L CA -0.214 54.561 54.840 -0.109 0.000 0.826 152 L CB 2.490 44.513 42.059 -0.061 0.000 1.372 152 L HN 0.795 nan 8.230 nan 0.000 0.409 153 T N 1.046 115.461 114.554 -0.232 0.000 2.749 153 T HA 0.528 4.879 4.350 0.001 0.000 0.310 153 T C -2.444 171.980 174.700 -0.461 0.000 1.496 153 T CA -0.318 61.680 62.100 -0.170 0.000 1.006 153 T CB 0.943 69.771 68.868 -0.067 0.000 1.457 153 T HN 0.515 nan 8.240 nan 0.000 0.497 154 W N 2.577 123.874 121.300 -0.005 0.000 2.411 154 W HA 0.543 5.204 4.660 0.001 0.000 0.317 154 W C 0.422 176.946 176.519 0.007 0.000 1.030 154 W CA -0.401 56.946 57.345 0.004 0.000 1.239 154 W CB 0.758 30.217 29.460 -0.002 0.000 1.304 154 W HN 0.834 nan 8.180 nan 0.000 0.437 155 N N 1.828 120.600 118.700 0.120 0.000 2.735 155 N HA -0.226 4.515 4.740 0.001 0.000 0.248 155 N C -0.110 175.431 175.510 0.051 0.000 1.083 155 N CA 1.555 54.661 53.050 0.093 0.000 0.703 155 N CB -1.663 36.905 38.487 0.135 0.000 1.005 155 N HN 0.457 nan 8.380 nan 0.000 0.550 156 S N -1.894 113.810 115.700 0.007 0.000 3.484 156 S HA -0.073 4.398 4.470 0.001 0.000 0.384 156 S C 1.485 176.095 174.600 0.017 0.000 0.932 156 S CA 1.744 59.941 58.200 -0.006 0.000 1.293 156 S CB -1.530 61.664 63.200 -0.009 0.000 0.919 156 S HN 1.470 nan 8.310 nan 0.000 0.540 157 G N 0.380 109.200 108.800 0.035 0.000 2.377 157 G HA2 -0.427 3.534 3.960 0.001 0.000 0.250 157 G HA3 -0.427 3.534 3.960 0.001 0.000 0.250 157 G C 1.188 176.118 174.900 0.051 0.000 1.039 157 G CA 1.165 46.289 45.100 0.041 0.000 0.625 157 G HN 1.229 nan 8.290 nan 0.000 0.526 158 S N -0.821 114.911 115.700 0.053 0.000 2.383 158 S HA 0.062 4.533 4.470 0.001 0.000 0.229 158 S C 1.092 175.730 174.600 0.062 0.000 1.030 158 S CA 1.494 59.724 58.200 0.051 0.000 1.002 158 S CB -0.165 63.065 63.200 0.051 0.000 0.829 158 S HN 0.625 nan 8.310 nan 0.000 0.467 159 L N 2.257 123.540 121.223 0.100 0.000 2.270 159 L HA 0.394 4.735 4.340 0.001 0.000 0.286 159 L C 0.924 177.854 176.870 0.099 0.000 1.059 159 L CA 0.047 54.950 54.840 0.106 0.000 0.839 159 L CB 0.887 43.053 42.059 0.178 0.000 1.221 159 L HN 0.307 nan 8.230 nan 0.000 0.431 160 S N 0.158 115.880 115.700 0.037 0.000 2.620 160 S HA 0.224 4.695 4.470 0.001 0.000 0.234 160 S C 0.949 175.521 174.600 -0.047 0.000 1.064 160 S CA -0.155 58.051 58.200 0.010 0.000 0.920 160 S CB -0.128 63.074 63.200 0.003 0.000 0.826 160 S HN 0.450 nan 8.310 nan 0.000 0.557 161 S N 0.959 116.626 115.700 -0.055 0.000 2.576 161 S HA 0.474 4.945 4.470 0.001 0.000 0.272 161 S C 1.335 175.851 174.600 -0.140 0.000 1.352 161 S CA 0.588 58.733 58.200 -0.092 0.000 1.021 161 S CB 0.220 63.382 63.200 -0.063 0.000 0.887 161 S HN 1.320 nan 8.310 nan 0.000 0.542 162 G N 0.368 109.054 108.800 -0.191 0.000 2.175 162 G HA2 -0.237 3.724 3.960 0.001 0.000 0.265 162 G HA3 -0.237 3.724 3.960 0.001 0.000 0.265 162 G C 0.083 174.779 174.900 -0.339 0.000 0.979 162 G CA 0.301 45.266 45.100 -0.225 0.000 0.663 162 G HN 0.683 nan 8.290 nan 0.000 0.533 163 V N 2.002 121.691 119.914 -0.375 0.000 2.509 163 V HA 0.532 4.653 4.120 0.001 0.000 0.284 163 V C 0.169 175.984 176.094 -0.465 0.000 1.047 163 V CA -0.568 61.521 62.300 -0.353 0.000 0.952 163 V CB 1.448 33.184 31.823 -0.144 0.000 0.988 163 V HN 0.370 nan 8.190 nan 0.000 0.469 164 H N 2.309 121.269 119.070 -0.182 0.000 3.078 164 H HA 0.331 4.888 4.556 0.001 0.000 0.319 164 H C -0.694 174.396 175.328 -0.396 0.000 0.995 164 H CA -0.412 55.436 56.048 -0.333 0.000 1.417 164 H CB 1.859 31.404 29.762 -0.361 0.000 1.598 164 H HN 0.534 nan 8.280 nan 0.000 0.515 165 T N 4.757 119.160 114.554 -0.252 0.000 2.756 165 T HA 0.296 4.647 4.350 0.001 0.000 0.290 165 T C 0.112 174.649 174.700 -0.271 0.000 0.985 165 T CA -0.533 61.506 62.100 -0.102 0.000 0.955 165 T CB 0.070 68.962 68.868 0.040 0.000 0.930 165 T HN 0.173 nan 8.240 nan 0.000 0.451 166 F N 4.998 125.014 119.950 0.109 0.000 2.410 166 F HA 0.366 4.893 4.527 0.001 0.000 0.348 166 F C -1.535 174.315 175.800 0.082 0.000 1.106 166 F CA -2.815 55.235 58.000 0.083 0.000 1.163 166 F CB 0.142 39.182 39.000 0.068 0.000 1.129 166 F HN 0.318 nan 8.300 nan 0.000 0.516 167 P HA 0.016 nan 4.420 nan 0.000 0.265 167 P C -0.570 176.840 177.300 0.183 0.000 1.187 167 P CA -0.163 63.025 63.100 0.147 0.000 0.766 167 P CB 0.477 32.245 31.700 0.114 0.000 0.820 168 A N 2.935 125.864 122.820 0.182 0.000 2.445 168 A HA 0.299 4.620 4.320 0.001 0.000 0.242 168 A C 0.046 177.766 177.584 0.227 0.000 1.075 168 A CA -0.261 51.908 52.037 0.220 0.000 0.777 168 A CB 0.144 19.306 19.000 0.270 0.000 1.013 168 A HN 0.471 nan 8.150 nan 0.000 0.493 169 V N 3.240 123.246 119.914 0.153 0.000 2.667 169 V HA 0.675 4.796 4.120 0.001 0.000 0.308 169 V C -0.742 175.334 176.094 -0.031 0.000 1.048 169 V CA -0.801 61.545 62.300 0.077 0.000 0.928 169 V CB 1.650 33.496 31.823 0.038 0.000 1.004 169 V HN 0.943 nan 8.190 nan 0.000 0.444 170 L N 5.517 126.656 121.223 -0.141 0.000 2.322 170 L HA 0.615 4.956 4.340 0.001 0.000 0.281 170 L C 0.093 176.855 176.870 -0.181 0.000 1.014 170 L CA 0.297 54.935 54.840 -0.336 0.000 0.815 170 L CB 1.816 43.544 42.059 -0.551 0.000 1.247 170 L HN 0.896 nan 8.230 nan 0.000 0.421 171 Q N 1.472 121.174 119.800 -0.162 0.000 2.653 171 Q HA 0.332 4.673 4.340 0.001 0.000 0.212 171 Q C 0.338 176.285 176.000 -0.087 0.000 0.951 171 Q CA 0.099 55.844 55.803 -0.096 0.000 0.535 171 Q CB -0.514 28.183 28.738 -0.069 0.000 3.737 171 Q HN 0.500 nan 8.270 nan 0.000 0.401 172 S N 1.280 116.937 115.700 -0.071 0.000 4.069 172 S HA 0.174 4.645 4.470 0.001 0.000 0.192 172 S C -0.844 173.717 174.600 -0.064 0.000 1.441 172 S CA -0.037 58.129 58.200 -0.056 0.000 0.994 172 S CB -1.545 61.630 63.200 -0.042 0.000 1.456 172 S HN 0.416 nan 8.310 nan 0.000 0.458 173 D N 0.976 121.331 120.400 -0.075 0.000 2.746 173 D HA -0.162 4.479 4.640 0.001 0.000 0.236 173 D C -0.630 175.661 176.300 -0.014 0.000 1.129 173 D CA 0.925 54.898 54.000 -0.045 0.000 0.691 173 D CB -1.558 39.214 40.800 -0.046 0.000 1.077 173 D HN 0.478 nan 8.370 nan 0.000 0.432 174 L N -0.659 120.495 121.223 -0.114 0.000 2.518 174 L HA 0.454 4.795 4.340 0.001 0.000 0.257 174 L C -0.672 176.005 176.870 -0.321 0.000 0.980 174 L CA -1.068 53.716 54.840 -0.094 0.000 0.837 174 L CB 1.716 43.738 42.059 -0.062 0.000 1.410 174 L HN -0.158 nan 8.230 nan 0.000 0.410 175 Y N -0.067 120.013 120.300 -0.367 0.000 2.387 175 Y HA 0.604 5.155 4.550 0.002 0.000 0.330 175 Y C 0.106 175.574 175.900 -0.720 0.000 1.133 175 Y CA -0.434 57.314 58.100 -0.586 0.000 1.152 175 Y CB 2.297 40.250 38.460 -0.846 0.000 1.215 175 Y HN 0.318 nan 8.280 nan 0.000 0.466 176 T N 4.279 118.716 114.554 -0.196 0.000 2.937 176 T HA 0.463 4.814 4.350 0.001 0.000 0.297 176 T C -1.434 173.314 174.700 0.080 0.000 0.991 176 T CA -0.557 61.501 62.100 -0.070 0.000 0.990 176 T CB 1.096 69.954 68.868 -0.017 0.000 0.991 176 T HN 0.416 nan 8.240 nan 0.000 0.440 177 L N 2.893 124.230 121.223 0.190 0.000 2.313 177 L HA 0.956 5.297 4.340 0.001 0.000 0.268 177 L C -0.672 176.325 176.870 0.211 0.000 1.010 177 L CA -0.172 54.809 54.840 0.235 0.000 0.814 177 L CB 2.030 44.264 42.059 0.291 0.000 1.304 177 L HN 0.759 nan 8.230 nan 0.000 0.441 178 S N 1.112 116.966 115.700 0.257 0.000 2.543 178 S HA 0.740 5.211 4.470 0.001 0.000 0.273 178 S C -0.973 173.895 174.600 0.448 0.000 1.152 178 S CA -0.579 57.791 58.200 0.284 0.000 0.910 178 S CB 1.154 64.461 63.200 0.180 0.000 1.105 178 S HN 0.911 nan 8.310 nan 0.000 0.465 179 S N 1.205 117.170 115.700 0.442 0.000 2.570 179 S HA 0.899 5.370 4.470 0.001 0.000 0.286 179 S C -0.546 174.329 174.600 0.459 0.000 1.099 179 S CA -0.052 58.454 58.200 0.510 0.000 0.913 179 S CB 1.647 65.206 63.200 0.598 0.000 1.085 179 S HN 1.689 nan 8.310 nan 0.000 0.480 180 S N 1.698 117.555 115.700 0.261 0.000 2.671 180 S HA 0.897 5.368 4.470 0.001 0.000 0.299 180 S C -1.193 173.117 174.600 -0.484 0.000 1.116 180 S CA -0.664 57.514 58.200 -0.037 0.000 0.912 180 S CB 1.524 64.812 63.200 0.146 0.000 1.130 180 S HN 1.320 nan 8.310 nan 0.000 0.501 181 V N 0.945 120.501 119.914 -0.596 0.000 2.852 181 V HA 0.633 4.754 4.120 0.001 0.000 0.300 181 V C -1.418 174.450 176.094 -0.376 0.000 1.205 181 V CA -0.171 61.729 62.300 -0.668 0.000 0.940 181 V CB 2.230 33.319 31.823 -1.223 0.000 1.047 181 V HN 1.129 nan 8.190 nan 0.000 0.429 182 T N 6.106 120.523 114.554 -0.229 0.000 3.250 182 T HA 0.404 4.755 4.350 0.001 0.000 0.391 182 T C -0.175 174.461 174.700 -0.106 0.000 1.502 182 T CA -0.189 61.824 62.100 -0.145 0.000 1.320 182 T CB 0.605 69.432 68.868 -0.068 0.000 1.102 182 T HN 0.875 nan 8.240 nan 0.000 0.610 183 V N 0.954 120.804 119.914 -0.107 0.000 3.385 183 V HA 0.520 4.641 4.120 0.001 0.000 0.301 183 V C 0.958 177.045 176.094 -0.012 0.000 1.082 183 V CA -0.805 61.468 62.300 -0.044 0.000 1.085 183 V CB 0.007 31.826 31.823 -0.007 0.000 1.152 183 V HN 0.565 nan 8.190 nan 0.000 0.465 184 T N 1.227 115.789 114.554 0.013 0.000 2.766 184 T HA 0.130 4.480 4.350 0.001 0.000 0.295 184 T C 1.497 176.228 174.700 0.051 0.000 1.024 184 T CA 0.323 62.437 62.100 0.024 0.000 1.018 184 T CB 0.871 69.755 68.868 0.026 0.000 1.002 184 T HN 0.845 nan 8.240 nan 0.000 0.532 185 S N 1.143 116.875 115.700 0.053 0.000 2.370 185 S HA -0.134 4.337 4.470 0.001 0.000 0.226 185 S C 2.446 177.105 174.600 0.098 0.000 1.033 185 S CA 1.460 59.709 58.200 0.080 0.000 1.011 185 S CB -0.453 62.783 63.200 0.060 0.000 0.852 185 S HN 0.696 nan 8.310 nan 0.000 0.457 186 S N 2.384 118.127 115.700 0.071 0.000 2.370 186 S HA -0.045 4.426 4.470 0.001 0.000 0.226 186 S C -0.581 174.070 174.600 0.085 0.000 1.033 186 S CA 1.225 59.464 58.200 0.064 0.000 1.011 186 S CB -1.603 61.623 63.200 0.043 0.000 0.852 186 S HN 0.382 nan 8.310 nan 0.000 0.457 187 P HA -0.141 nan 4.420 nan 0.000 0.213 187 P C 1.149 178.568 177.300 0.199 0.000 1.170 187 P CA 1.015 64.187 63.100 0.121 0.000 0.902 187 P CB -0.156 31.604 31.700 0.099 0.000 0.789 188 W N 1.585 122.897 121.300 0.020 0.000 2.290 188 W HA -0.176 4.485 4.660 0.002 0.000 0.323 188 W C -0.833 175.704 176.519 0.031 0.000 1.260 188 W CA 2.045 59.407 57.345 0.029 0.000 1.266 188 W CB -2.270 27.206 29.460 0.026 0.000 1.149 188 W HN 0.126 nan 8.180 nan 0.000 0.482 189 P HA -0.094 nan 4.420 nan 0.000 0.216 189 P C 1.651 178.903 177.300 -0.080 0.000 1.153 189 P CA 2.347 65.345 63.100 -0.170 0.000 0.844 189 P CB -0.035 31.601 31.700 -0.107 0.000 0.787 190 S N -0.137 115.561 115.700 -0.003 0.000 2.327 190 S HA -0.013 4.457 4.470 0.001 0.000 0.213 190 S C 0.939 175.559 174.600 0.034 0.000 1.032 190 S CA 0.482 58.688 58.200 0.010 0.000 0.960 190 S CB -0.632 62.581 63.200 0.023 0.000 0.900 190 S HN 0.255 nan 8.310 nan 0.000 0.469 191 E N 1.708 121.951 120.200 0.071 0.000 2.384 191 E HA 0.115 4.465 4.350 0.001 0.000 0.266 191 E C -0.324 176.353 176.600 0.128 0.000 1.012 191 E CA 0.059 56.514 56.400 0.092 0.000 0.901 191 E CB 0.659 30.421 29.700 0.103 0.000 0.967 191 E HN 0.142 nan 8.360 nan 0.000 0.435 192 T N 4.057 118.680 114.554 0.115 0.000 2.875 192 T HA 0.260 4.611 4.350 0.001 0.000 0.307 192 T C -0.183 174.629 174.700 0.187 0.000 1.013 192 T CA -0.688 61.495 62.100 0.138 0.000 0.970 192 T CB -0.548 68.373 68.868 0.089 0.000 0.986 192 T HN 0.187 nan 8.240 nan 0.000 0.536 193 I N 5.002 125.742 120.570 0.283 0.000 2.529 193 I HA 0.328 4.499 4.170 0.001 0.000 0.284 193 I C 0.819 177.109 176.117 0.289 0.000 1.082 193 I CA 0.546 62.033 61.300 0.312 0.000 1.406 193 I CB 1.491 39.700 38.000 0.347 0.000 1.405 193 I HN 0.579 nan 8.210 nan 0.000 0.548 194 T N 4.546 119.242 114.554 0.237 0.000 2.933 194 T HA 0.369 4.720 4.350 0.001 0.000 0.305 194 T C -1.014 173.595 174.700 -0.151 0.000 1.092 194 T CA -0.627 61.521 62.100 0.081 0.000 1.008 194 T CB 1.102 69.991 68.868 0.036 0.000 1.102 194 T HN 0.707 nan 8.240 nan 0.000 0.469 195 c N 2.487 120.841 118.600 -0.409 0.000 2.251 195 c HA 0.702 5.273 4.570 0.001 0.000 0.323 195 c C 0.014 173.815 174.090 -0.482 0.000 1.241 195 c CA -1.418 54.364 56.329 -0.913 0.000 1.601 195 c CB -1.588 40.067 42.510 -1.425 0.000 2.251 195 c HN 0.860 nan 8.230 nan 0.000 0.488 196 N N 2.075 120.525 118.700 -0.417 0.000 2.434 196 N HA 0.633 5.374 4.740 0.001 0.000 0.272 196 N C -0.462 174.908 175.510 -0.234 0.000 1.040 196 N CA -0.370 52.535 53.050 -0.242 0.000 0.956 196 N CB 1.516 39.900 38.487 -0.170 0.000 1.108 196 N HN 0.651 nan 8.380 nan 0.000 0.481 197 V N 0.376 120.187 119.914 -0.173 0.000 3.074 197 V HA 0.948 5.069 4.120 0.001 0.000 0.314 197 V C -0.561 175.467 176.094 -0.109 0.000 1.117 197 V CA -0.992 61.220 62.300 -0.147 0.000 1.014 197 V CB 1.862 33.601 31.823 -0.140 0.000 1.057 197 V HN 0.781 nan 8.190 nan 0.000 0.438 198 A N 0.902 123.660 122.820 -0.104 0.000 2.512 198 A HA 0.438 4.759 4.320 0.001 0.000 0.290 198 A C -1.052 176.492 177.584 -0.066 0.000 1.041 198 A CA -0.496 51.495 52.037 -0.076 0.000 0.911 198 A CB 0.553 19.510 19.000 -0.071 0.000 1.407 198 A HN 1.010 nan 8.150 nan 0.000 0.398 199 H N 5.497 124.454 119.070 -0.188 0.000 2.872 199 H HA 0.315 4.872 4.556 0.001 0.000 0.273 199 H C -2.316 172.924 175.328 -0.147 0.000 1.205 199 H CA -1.919 53.986 56.048 -0.238 0.000 1.342 199 H CB 0.816 30.417 29.762 -0.268 0.000 1.469 199 H HN 0.416 nan 8.280 nan 0.000 0.487 200 P HA 0.113 nan 4.420 nan 0.000 0.273 200 P C -0.164 176.918 177.300 -0.364 0.000 1.319 200 P CA 0.451 63.422 63.100 -0.217 0.000 0.885 200 P CB 1.038 32.661 31.700 -0.129 0.000 1.015 201 A N 3.418 125.999 122.820 -0.398 0.000 2.510 201 A HA -0.059 4.261 4.320 0.001 0.000 0.189 201 A C 1.286 178.721 177.584 -0.249 0.000 2.148 201 A CA 0.536 52.354 52.037 -0.366 0.000 1.512 201 A CB -1.105 17.540 19.000 -0.591 0.000 1.217 201 A HN 0.437 nan 8.150 nan 0.000 0.371 202 S N -0.242 115.291 115.700 -0.278 0.000 2.603 202 S HA 0.422 4.893 4.470 0.001 0.000 0.232 202 S C 0.526 175.084 174.600 -0.070 0.000 1.016 202 S CA 1.024 59.165 58.200 -0.098 0.000 0.976 202 S CB -0.020 63.184 63.200 0.006 0.000 0.921 202 S HN 1.493 nan 8.310 nan 0.000 0.516 203 S N 1.340 116.978 115.700 -0.103 0.000 3.572 203 S HA -0.117 4.353 4.470 0.001 0.000 0.394 203 S C -0.277 174.299 174.600 -0.041 0.000 0.923 203 S CA 0.766 58.926 58.200 -0.068 0.000 1.291 203 S CB -2.145 61.026 63.200 -0.050 0.000 0.914 203 S HN 0.726 nan 8.310 nan 0.000 0.545 204 T N 1.869 116.402 114.554 -0.035 0.000 2.842 204 T HA 0.455 4.806 4.350 0.001 0.000 0.308 204 T C -0.111 174.571 174.700 -0.030 0.000 1.041 204 T CA -0.711 61.380 62.100 -0.015 0.000 0.964 204 T CB 1.180 70.058 68.868 0.017 0.000 0.972 204 T HN 0.344 nan 8.240 nan 0.000 0.460 205 K N 3.526 123.906 120.400 -0.034 0.000 2.213 205 K HA 0.633 4.954 4.320 0.001 0.000 0.270 205 K C -1.132 175.442 176.600 -0.043 0.000 1.002 205 K CA -0.582 55.679 56.287 -0.043 0.000 0.868 205 K CB 0.613 33.089 32.500 -0.039 0.000 1.093 205 K HN 0.326 nan 8.250 nan 0.000 0.454 206 V N 2.675 122.554 119.914 -0.058 0.000 2.962 206 V HA 0.530 4.651 4.120 0.001 0.000 0.313 206 V C -1.184 174.865 176.094 -0.074 0.000 1.099 206 V CA -0.974 61.291 62.300 -0.058 0.000 0.971 206 V CB 2.387 34.172 31.823 -0.064 0.000 1.028 206 V HN 0.771 nan 8.190 nan 0.000 0.430 207 D N 2.261 122.626 120.400 -0.059 0.000 2.686 207 D HA 0.459 5.100 4.640 0.001 0.000 0.249 207 D C -0.834 175.439 176.300 -0.045 0.000 1.260 207 D CA -0.532 53.428 54.000 -0.066 0.000 0.910 207 D CB 1.911 42.685 40.800 -0.042 0.000 1.323 207 D HN 0.284 nan 8.370 nan 0.000 0.561 208 K N 2.143 122.504 120.400 -0.065 0.000 2.473 208 K HA 0.223 4.544 4.320 0.001 0.000 0.246 208 K C -0.020 176.594 176.600 0.024 0.000 1.011 208 K CA -0.591 55.689 56.287 -0.011 0.000 0.984 208 K CB 1.600 34.096 32.500 -0.007 0.000 1.250 208 K HN 0.351 nan 8.250 nan 0.000 0.454 209 K N 2.791 123.233 120.400 0.070 0.000 2.349 209 K HA 0.263 4.584 4.320 0.001 0.000 0.288 209 K C 0.248 176.974 176.600 0.211 0.000 1.058 209 K CA -0.638 55.730 56.287 0.135 0.000 0.953 209 K CB 0.541 33.112 32.500 0.119 0.000 0.997 209 K HN 0.166 nan 8.250 nan 0.000 0.477 210 I N 3.330 124.087 120.570 0.312 0.000 2.578 210 I HA 0.035 4.206 4.170 0.001 0.000 0.286 210 I C 0.344 176.836 176.117 0.625 0.000 1.126 210 I CA 0.365 61.911 61.300 0.410 0.000 1.380 210 I CB -0.722 37.474 38.000 0.327 0.000 1.408 210 I HN 0.727 nan 8.210 nan 0.000 0.532 211 E N 7.532 128.014 120.200 0.470 0.000 2.221 211 E HA 0.485 4.836 4.350 0.001 0.000 0.268 211 E C -2.352 174.452 176.600 0.340 0.000 0.933 211 E CA -1.831 54.754 56.400 0.308 0.000 0.809 211 E CB 1.397 31.178 29.700 0.135 0.000 1.190 211 E HN 0.339 nan 8.360 nan 0.000 0.406 212 P HA 0.028 nan 4.420 nan 0.000 0.269 212 P C -0.854 176.494 177.300 0.081 0.000 1.215 212 P CA 0.177 63.234 63.100 -0.072 0.000 0.780 212 P CB 0.555 32.046 31.700 -0.348 0.000 0.898 213 R N 0.502 121.079 120.500 0.129 0.000 2.906 213 R HA 0.923 5.264 4.340 0.001 0.000 0.258 213 R C -1.074 175.268 176.300 0.069 0.000 1.156 213 R CA -1.251 54.905 56.100 0.092 0.000 0.996 213 R CB 1.072 31.439 30.300 0.111 0.000 1.259 213 R HN 0.547 nan 8.270 nan 0.000 0.462 214 G N -0.067 108.764 108.800 0.051 0.000 2.657 214 G HA2 0.459 4.420 3.960 0.001 0.000 0.303 214 G HA3 0.459 4.420 3.960 0.001 0.000 0.303 214 G C -0.813 174.103 174.900 0.028 0.000 1.457 214 G CA -0.394 44.729 45.100 0.038 0.000 0.982 214 G HN 1.003 nan 8.290 nan 0.000 0.583 215 C N 0.000 119.315 119.300 0.025 0.000 2.653 215 C HA 0.000 4.461 4.460 0.001 0.000 0.325 215 C CA 0.000 59.028 59.018 0.017 0.000 1.963 215 C CB 0.000 27.749 27.740 0.016 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568