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 3d5e_1_B DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.602 174.700 -0.164 0.000 1.109 54 T CA 0.000 62.013 62.100 -0.145 0.000 1.349 54 T CB 0.000 68.747 68.868 -0.202 0.000 0.612 55 K N 2.872 123.153 120.400 -0.198 0.000 2.358 55 K HA 0.331 4.650 4.320 -0.001 0.000 0.197 55 K C 0.696 177.063 176.600 -0.389 0.000 1.025 55 K CA -0.113 56.054 56.287 -0.199 0.000 1.104 55 K CB 0.107 32.561 32.500 -0.077 0.000 0.855 55 K HN 0.613 nan 8.250 nan 0.000 0.531 56 I N 4.591 124.859 120.570 -0.502 0.000 2.683 56 I HA -0.054 4.115 4.170 -0.001 0.000 0.286 56 I C -1.916 173.804 176.117 -0.663 0.000 1.175 56 I CA -1.326 59.527 61.300 -0.746 0.000 1.429 56 I CB 0.131 37.757 38.000 -0.624 0.000 1.371 56 I HN -0.094 nan 8.210 nan 0.000 0.569 57 P HA 0.181 nan 4.420 nan 0.000 0.275 57 P C -0.753 176.342 177.300 -0.342 0.000 1.228 57 P CA -0.419 62.379 63.100 -0.504 0.000 0.786 57 P CB 0.511 31.914 31.700 -0.494 0.000 0.927 58 R N 0.810 121.170 120.500 -0.234 0.000 2.738 58 R HA 0.350 4.690 4.340 -0.001 0.000 0.268 58 R C 1.107 177.317 176.300 -0.150 0.000 1.062 58 R CA -0.169 55.831 56.100 -0.166 0.000 1.158 58 R CB -0.170 30.060 30.300 -0.116 0.000 1.046 58 R HN 0.566 nan 8.270 nan 0.000 0.493 59 G N 0.550 109.279 108.800 -0.119 0.000 2.353 59 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.239 59 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.239 59 G C 0.011 174.865 174.900 -0.077 0.000 1.295 59 G CA -0.382 44.663 45.100 -0.093 0.000 0.884 59 G HN 0.745 nan 8.290 nan 0.000 0.537 60 N N 1.025 119.696 118.700 -0.049 0.000 2.398 60 N HA 0.124 4.864 4.740 -0.001 0.000 0.188 60 N C 1.230 176.686 175.510 -0.091 0.000 1.122 60 N CA -0.058 52.981 53.050 -0.019 0.000 0.866 60 N CB 0.536 39.048 38.487 0.042 0.000 0.970 60 N HN 0.559 nan 8.380 nan 0.000 0.462 61 G N 0.916 109.527 108.800 -0.316 0.000 2.552 61 G HA2 0.225 4.185 3.960 -0.001 0.000 0.318 61 G HA3 0.225 4.185 3.960 -0.001 0.000 0.318 61 G C -1.569 173.254 174.900 -0.128 0.000 1.240 61 G CA -0.975 43.798 45.100 -0.545 0.000 1.002 61 G HN -0.114 nan 8.290 nan 0.000 0.493 62 P HA -0.016 nan 4.420 nan 0.000 0.225 62 P C -0.317 176.965 177.300 -0.029 0.000 1.156 62 P CA 0.699 63.783 63.100 -0.027 0.000 0.787 62 P CB 0.140 31.791 31.700 -0.082 0.000 0.802 63 Y N 0.390 120.676 120.300 -0.023 0.000 2.301 63 Y HA 0.210 4.759 4.550 -0.001 0.000 0.325 63 Y C 1.359 177.246 175.900 -0.022 0.000 1.203 63 Y CA -0.774 57.327 58.100 0.001 0.000 1.255 63 Y CB 0.735 39.204 38.460 0.014 0.000 1.232 63 Y HN -0.208 nan 8.280 nan 0.000 0.501 64 S N 1.627 117.412 115.700 0.143 0.000 2.580 64 S HA 0.424 4.894 4.470 -0.001 0.000 0.274 64 S C -0.529 174.106 174.600 0.058 0.000 1.329 64 S CA -0.837 57.408 58.200 0.074 0.000 1.036 64 S CB 0.974 64.213 63.200 0.065 0.000 0.919 64 S HN 0.357 nan 8.310 nan 0.000 0.515 65 V N 1.842 121.752 119.914 -0.007 0.000 2.495 65 V HA 0.724 4.843 4.120 -0.001 0.000 0.298 65 V C 0.713 176.697 176.094 -0.183 0.000 1.031 65 V CA -0.580 61.663 62.300 -0.095 0.000 0.871 65 V CB 1.572 33.349 31.823 -0.077 0.000 0.988 65 V HN 0.986 nan 8.190 nan 0.000 0.432 66 G N 1.529 110.026 108.800 -0.505 0.000 2.509 66 G HA2 0.613 4.572 3.960 -0.001 0.000 0.328 66 G HA3 0.613 4.572 3.960 -0.001 0.000 0.328 66 G C -1.168 173.139 174.900 -0.989 0.000 1.194 66 G CA -0.549 44.137 45.100 -0.691 0.000 0.967 66 G HN 0.902 nan 8.290 nan 0.000 0.488 67 C N -0.258 118.728 119.300 -0.523 0.000 2.782 67 C HA 0.878 5.338 4.460 -0.001 0.000 0.328 67 C C -0.078 174.724 174.990 -0.313 0.000 1.145 67 C CA -0.076 58.739 59.018 -0.339 0.000 1.358 67 C CB 0.902 28.601 27.740 -0.068 0.000 1.841 67 C HN 1.029 nan 8.230 nan 0.000 0.477 68 T N 2.365 116.697 114.554 -0.370 0.000 2.681 68 T HA 0.597 4.947 4.350 -0.001 0.000 0.296 68 T C -2.031 172.499 174.700 -0.283 0.000 1.157 68 T CA -0.169 61.543 62.100 -0.645 0.000 1.025 68 T CB 1.797 70.278 68.868 -0.646 0.000 1.441 68 T HN 0.772 nan 8.240 nan 0.000 0.504 69 D N 1.051 121.366 120.400 -0.142 0.000 2.457 69 D HA 0.643 5.283 4.640 -0.001 0.000 0.240 69 D C -1.294 175.076 176.300 0.116 0.000 1.041 69 D CA -0.257 53.802 54.000 0.099 0.000 0.861 69 D CB 2.206 43.220 40.800 0.356 0.000 1.394 69 D HN 0.363 nan 8.370 nan 0.000 0.473 70 L N 1.609 122.943 121.223 0.184 0.000 2.438 70 L HA 0.581 4.921 4.340 -0.001 0.000 0.270 70 L C -1.623 175.428 176.870 0.301 0.000 0.972 70 L CA -0.409 54.548 54.840 0.195 0.000 0.831 70 L CB 1.747 43.876 42.059 0.116 0.000 1.273 70 L HN 0.396 nan 8.230 nan 0.000 0.405 71 M N 6.018 125.763 119.600 0.242 0.000 2.142 71 M HA 0.553 5.033 4.480 -0.001 0.000 0.299 71 M C -2.199 174.255 176.300 0.257 0.000 0.960 71 M CA -0.490 54.910 55.300 0.167 0.000 0.920 71 M CB 1.133 33.675 32.600 -0.098 0.000 1.541 71 M HN 0.695 nan 8.290 nan 0.000 0.429 72 F N 4.970 124.950 119.950 0.049 0.000 2.651 72 F HA 0.347 4.873 4.527 -0.001 0.000 0.329 72 F C -0.799 175.001 175.800 -0.000 0.000 1.186 72 F CA -0.667 57.353 58.000 0.034 0.000 1.046 72 F CB 1.098 40.123 39.000 0.043 0.000 1.296 72 F HN 0.721 nan 8.300 nan 0.000 0.497 73 D N 3.007 123.026 120.400 -0.636 0.000 2.398 73 D HA 0.047 4.687 4.640 -0.001 0.000 0.264 73 D C 1.291 177.390 176.300 -0.335 0.000 1.263 73 D CA 0.271 53.784 54.000 -0.812 0.000 1.037 73 D CB 0.026 40.268 40.800 -0.930 0.000 1.101 73 D HN 0.671 nan 8.370 nan 0.000 0.551 74 H N -2.545 116.452 119.070 -0.122 0.000 2.556 74 H HA 0.070 4.626 4.556 -0.001 0.000 0.268 74 H C 0.202 175.581 175.328 0.086 0.000 0.996 74 H CA 0.474 56.572 56.048 0.084 0.000 1.157 74 H CB -1.037 28.823 29.762 0.164 0.000 1.355 74 H HN 0.433 nan 8.280 nan 0.000 0.597 75 T N 0.063 114.409 114.554 -0.347 0.000 2.824 75 T HA -0.004 4.346 4.350 -0.001 0.000 0.277 75 T C 1.460 175.992 174.700 -0.280 0.000 0.975 75 T CA -0.384 61.581 62.100 -0.225 0.000 0.966 75 T CB 1.038 69.716 68.868 -0.317 0.000 1.054 75 T HN 0.407 nan 8.240 nan 0.000 0.533 76 N N 0.156 118.491 118.700 -0.609 0.000 2.635 76 N HA -0.110 4.630 4.740 -0.001 0.000 0.191 76 N C 0.798 176.103 175.510 -0.342 0.000 1.155 76 N CA 0.566 53.175 53.050 -0.735 0.000 0.927 76 N CB -0.099 37.688 38.487 -1.166 0.000 0.976 76 N HN 0.659 nan 8.380 nan 0.000 0.448 77 K N -0.508 119.733 120.400 -0.264 0.000 2.438 77 K HA 0.200 4.519 4.320 -0.001 0.000 0.206 77 K C 0.857 177.368 176.600 -0.148 0.000 1.081 77 K CA -0.161 56.022 56.287 -0.173 0.000 1.053 77 K CB 1.254 33.661 32.500 -0.156 0.000 0.908 77 K HN 0.133 nan 8.250 nan 0.000 0.556 78 G N 0.524 109.218 108.800 -0.177 0.000 2.563 78 G HA2 0.140 4.100 3.960 -0.001 0.000 0.283 78 G HA3 0.140 4.100 3.960 -0.001 0.000 0.283 78 G C -0.443 174.425 174.900 -0.052 0.000 1.309 78 G CA -0.184 44.826 45.100 -0.151 0.000 1.022 78 G HN -0.083 nan 8.290 nan 0.000 0.501 79 T N 0.675 115.234 114.554 0.008 0.000 2.806 79 T HA 0.394 4.744 4.350 -0.001 0.000 0.290 79 T C -1.286 173.512 174.700 0.163 0.000 0.966 79 T CA 0.085 62.235 62.100 0.084 0.000 1.060 79 T CB 0.719 69.652 68.868 0.109 0.000 0.927 79 T HN 0.237 nan 8.240 nan 0.000 0.485 80 F N 6.260 126.184 119.950 -0.043 0.000 2.427 80 F HA 0.690 5.217 4.527 -0.001 0.000 0.348 80 F C -1.117 174.660 175.800 -0.037 0.000 1.125 80 F CA -2.202 55.763 58.000 -0.059 0.000 0.989 80 F CB 0.460 39.374 39.000 -0.144 0.000 1.165 80 F HN 0.433 nan 8.300 nan 0.000 0.442 81 L N 3.549 124.842 121.223 0.117 0.000 2.424 81 L HA 0.699 5.039 4.340 -0.001 0.000 0.258 81 L C -1.204 175.609 176.870 -0.096 0.000 0.995 81 L CA -1.139 53.658 54.840 -0.073 0.000 0.821 81 L CB 2.055 44.120 42.059 0.010 0.000 1.383 81 L HN 0.585 nan 8.230 nan 0.000 0.410 82 R N 1.848 122.257 120.500 -0.153 0.000 2.294 82 R HA 0.750 5.089 4.340 -0.001 0.000 0.319 82 R C -1.522 174.635 176.300 -0.239 0.000 0.984 82 R CA -0.482 55.502 56.100 -0.194 0.000 0.861 82 R CB 0.981 31.138 30.300 -0.238 0.000 1.104 82 R HN 0.856 nan 8.270 nan 0.000 0.451 83 L N 5.259 126.325 121.223 -0.262 0.000 2.309 83 L HA 0.433 4.773 4.340 -0.001 0.000 0.282 83 L C -1.008 175.659 176.870 -0.339 0.000 1.036 83 L CA -0.802 53.937 54.840 -0.168 0.000 0.806 83 L CB 1.145 43.166 42.059 -0.063 0.000 1.220 83 L HN 0.668 nan 8.230 nan 0.000 0.429 84 Y N 2.678 122.990 120.300 0.020 0.000 2.429 84 Y HA 0.605 5.155 4.550 -0.001 0.000 0.342 84 Y C -0.478 175.401 175.900 -0.035 0.000 1.004 84 Y CA -0.825 57.199 58.100 -0.127 0.000 1.075 84 Y CB 1.608 39.994 38.460 -0.122 0.000 1.214 84 Y HN 0.415 nan 8.280 nan 0.000 0.455 85 Y N -0.552 119.770 120.300 0.037 0.000 2.641 85 Y HA 0.633 5.182 4.550 -0.000 0.000 0.333 85 Y C -3.524 172.316 175.900 -0.101 0.000 1.174 85 Y CA -3.808 54.246 58.100 -0.076 0.000 1.057 85 Y CB 0.805 39.205 38.460 -0.099 0.000 1.322 85 Y HN 0.233 nan 8.280 nan 0.000 0.457 86 P HA 0.201 nan 4.420 nan 0.000 0.270 86 P C -0.522 176.897 177.300 0.200 0.000 1.242 86 P CA 0.228 63.294 63.100 -0.056 0.000 0.768 86 P CB 0.851 32.277 31.700 -0.456 0.000 0.820 87 S N 2.246 118.064 115.700 0.197 0.000 2.718 87 S HA 0.374 4.843 4.470 -0.001 0.000 0.300 87 S C 0.907 175.632 174.600 0.208 0.000 1.117 87 S CA -0.319 58.041 58.200 0.267 0.000 1.002 87 S CB 1.962 65.277 63.200 0.190 0.000 1.092 87 S HN 0.267 nan 8.310 nan 0.000 0.542 88 Q N 0.457 120.373 119.800 0.194 0.000 2.200 88 Q HA 0.173 4.513 4.340 -0.001 0.000 0.197 88 Q C -0.373 175.689 176.000 0.105 0.000 0.953 88 Q CA 1.005 56.893 55.803 0.142 0.000 0.851 88 Q CB -0.229 28.584 28.738 0.125 0.000 0.938 88 Q HN 0.807 nan 8.270 nan 0.000 0.488 89 D N -0.030 120.434 120.400 0.106 0.000 2.354 89 D HA 0.000 4.640 4.640 -0.001 0.000 0.238 89 D C -0.158 176.185 176.300 0.072 0.000 1.250 89 D CA 0.515 54.565 54.000 0.082 0.000 0.911 89 D CB 0.381 41.234 40.800 0.088 0.000 1.163 89 D HN 0.355 nan 8.370 nan 0.000 0.456 90 N N -0.745 117.988 118.700 0.055 0.000 2.110 90 N HA -0.043 4.696 4.740 -0.001 0.000 0.230 90 N C 0.295 175.827 175.510 0.036 0.000 1.353 90 N CA -0.148 52.927 53.050 0.043 0.000 0.807 90 N CB 0.641 39.147 38.487 0.031 0.000 1.244 90 N HN 0.289 nan 8.380 nan 0.000 0.504 91 D N 1.063 121.489 120.400 0.044 0.000 2.137 91 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 91 D C 0.322 176.646 176.300 0.040 0.000 0.993 91 D CA 1.239 55.263 54.000 0.040 0.000 0.846 91 D CB -0.224 40.604 40.800 0.047 0.000 0.990 91 D HN 0.258 nan 8.370 nan 0.000 0.448 92 R N 0.088 120.621 120.500 0.054 0.000 2.457 92 R HA 0.614 4.953 4.340 -0.001 0.000 0.284 92 R C -0.303 176.029 176.300 0.053 0.000 1.024 92 R CA -0.543 55.591 56.100 0.056 0.000 1.025 92 R CB 1.416 31.763 30.300 0.079 0.000 1.063 92 R HN 0.161 nan 8.270 nan 0.000 0.493 93 L N 3.131 124.375 121.223 0.037 0.000 2.502 93 L HA 0.227 4.567 4.340 -0.001 0.000 0.247 93 L C -0.073 176.815 176.870 0.030 0.000 1.180 93 L CA -0.214 54.642 54.840 0.028 0.000 0.956 93 L CB 0.586 42.642 42.059 -0.005 0.000 1.282 93 L HN 0.812 nan 8.230 nan 0.000 0.470 94 D N -0.996 119.441 120.400 0.062 0.000 2.599 94 D HA 0.042 4.682 4.640 -0.001 0.000 0.249 94 D C 0.066 176.365 176.300 -0.001 0.000 1.313 94 D CA -0.237 53.789 54.000 0.043 0.000 0.815 94 D CB 0.553 41.395 40.800 0.069 0.000 1.077 94 D HN 0.074 nan 8.370 nan 0.000 0.492 95 T N 1.655 116.222 114.554 0.020 0.000 2.832 95 T HA 0.213 4.563 4.350 -0.001 0.000 0.296 95 T C 0.051 174.673 174.700 -0.130 0.000 0.968 95 T CA -0.468 61.585 62.100 -0.078 0.000 1.107 95 T CB 1.236 70.193 68.868 0.149 0.000 0.916 95 T HN 0.046 nan 8.240 nan 0.000 0.517 96 L N 4.098 125.145 121.223 -0.292 0.000 2.410 96 L HA 0.184 4.524 4.340 -0.001 0.000 0.273 96 L C 0.649 177.527 176.870 0.013 0.000 1.144 96 L CA -0.342 54.428 54.840 -0.116 0.000 0.863 96 L CB 0.419 42.373 42.059 -0.174 0.000 1.140 96 L HN 0.831 nan 8.230 nan 0.000 0.463 97 W N 6.410 127.658 121.300 -0.087 0.000 2.379 97 W HA 0.029 4.689 4.660 -0.001 0.000 0.307 97 W C 0.373 176.844 176.519 -0.081 0.000 1.200 97 W CA 0.697 57.989 57.345 -0.089 0.000 1.297 97 W CB 0.068 29.465 29.460 -0.104 0.000 1.140 97 W HN 0.332 nan 8.180 nan 0.000 0.507 98 I N 2.313 122.813 120.570 -0.116 0.000 2.493 98 I HA 0.172 4.342 4.170 -0.001 0.000 0.279 98 I C -1.653 174.426 176.117 -0.063 0.000 1.045 98 I CA -1.678 59.436 61.300 -0.309 0.000 1.106 98 I CB 2.099 39.721 38.000 -0.630 0.000 1.216 98 I HN -0.236 nan 8.210 nan 0.000 0.459 99 P HA 0.150 nan 4.420 nan 0.000 0.257 99 P C -0.529 176.842 177.300 0.118 0.000 1.281 99 P CA 0.305 63.428 63.100 0.037 0.000 0.826 99 P CB 0.376 32.087 31.700 0.018 0.000 1.237 100 N N 0.344 119.136 118.700 0.154 0.000 2.371 100 N HA 0.060 4.800 4.740 -0.001 0.000 0.280 100 N C 0.868 176.271 175.510 -0.177 0.000 1.084 100 N CA -0.448 52.623 53.050 0.035 0.000 0.892 100 N CB 2.343 40.931 38.487 0.167 0.000 1.653 100 N HN -0.053 nan 8.380 nan 0.000 0.480 101 K N 0.620 120.787 120.400 -0.389 0.000 2.148 101 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 101 K C 0.491 176.363 176.600 -1.213 0.000 1.050 101 K CA 1.420 57.366 56.287 -0.569 0.000 0.942 101 K CB 0.114 32.199 32.500 -0.692 0.000 0.724 101 K HN 0.305 nan 8.250 nan 0.000 0.446 102 E N 0.763 120.029 120.200 -1.557 0.000 2.204 102 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 102 E C 1.578 177.682 176.600 -0.828 0.000 0.990 102 E CA 1.182 56.685 56.400 -1.496 0.000 0.821 102 E CB -0.388 27.950 29.700 -2.270 0.000 0.750 102 E HN 0.410 nan 8.360 nan 0.000 0.477 103 Y N -0.677 119.194 120.300 -0.715 0.000 2.181 103 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 103 Y C 1.774 177.421 175.900 -0.421 0.000 1.146 103 Y CA 1.040 58.740 58.100 -0.666 0.000 1.164 103 Y CB -0.509 37.314 38.460 -1.063 0.000 0.982 103 Y HN 0.070 nan 8.280 nan 0.000 0.515 104 F N -2.192 117.731 119.950 -0.045 0.000 2.186 104 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 104 F C 1.844 177.786 175.800 0.237 0.000 1.090 104 F CA 0.807 58.873 58.000 0.111 0.000 1.307 104 F CB -0.926 38.133 39.000 0.097 0.000 1.019 104 F HN 0.074 nan 8.300 nan 0.000 0.489 105 W N 0.652 122.071 121.300 0.199 0.000 2.355 105 W HA 0.008 4.668 4.660 -0.001 0.000 0.309 105 W C 2.622 179.226 176.519 0.143 0.000 1.206 105 W CA 1.001 58.415 57.345 0.116 0.000 1.284 105 W CB -1.780 27.691 29.460 0.018 0.000 1.145 105 W HN 0.069 nan 8.180 nan 0.000 0.502 106 G N 0.904 109.977 108.800 0.455 0.000 2.491 106 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 106 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 106 G C 1.710 176.827 174.900 0.362 0.000 1.180 106 G CA 1.393 46.771 45.100 0.463 0.000 0.774 106 G HN 0.199 nan 8.290 nan 0.000 0.562 107 L N 0.401 121.818 121.223 0.323 0.000 2.042 107 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 107 L C 3.145 180.174 176.870 0.264 0.000 1.076 107 L CA 1.394 56.426 54.840 0.319 0.000 0.749 107 L CB -0.491 41.734 42.059 0.277 0.000 0.893 107 L HN 0.375 nan 8.230 nan 0.000 0.432 108 S N -0.141 115.699 115.700 0.233 0.000 2.359 108 S HA -0.253 4.217 4.470 -0.001 0.000 0.224 108 S C 1.997 176.612 174.600 0.025 0.000 1.035 108 S CA 1.737 60.007 58.200 0.116 0.000 1.018 108 S CB -0.024 63.250 63.200 0.124 0.000 0.876 108 S HN 0.303 nan 8.310 nan 0.000 0.448 109 K N -0.162 120.285 120.400 0.077 0.000 2.009 109 K HA -0.107 4.212 4.320 -0.001 0.000 0.210 109 K C 1.838 178.491 176.600 0.088 0.000 1.049 109 K CA 1.803 58.112 56.287 0.036 0.000 0.929 109 K CB -0.509 32.057 32.500 0.110 0.000 0.714 109 K HN 0.448 nan 8.250 nan 0.000 0.440 110 F N 1.723 121.706 119.950 0.056 0.000 2.120 110 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 110 F C 1.566 177.363 175.800 -0.006 0.000 1.095 110 F CA 1.453 59.485 58.000 0.052 0.000 1.249 110 F CB -0.228 38.830 39.000 0.097 0.000 0.995 110 F HN -0.060 nan 8.300 nan 0.000 0.480 111 L N -0.345 120.803 121.223 -0.126 0.000 2.362 111 L HA 0.031 4.370 4.340 -0.001 0.000 0.219 111 L C 1.989 178.710 176.870 -0.248 0.000 1.134 111 L CA 1.004 55.694 54.840 -0.250 0.000 0.807 111 L CB -1.101 40.887 42.059 -0.118 0.000 0.927 111 L HN 0.530 nan 8.230 nan 0.000 0.447 112 G N -0.213 108.451 108.800 -0.226 0.000 2.176 112 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.232 112 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.232 112 G C 0.432 175.132 174.900 -0.333 0.000 0.986 112 G CA 0.365 45.325 45.100 -0.233 0.000 0.643 112 G HN 0.398 nan 8.290 nan 0.000 0.522 113 T N -3.293 111.042 114.554 -0.365 0.000 2.855 113 T HA 0.836 5.185 4.350 -0.001 0.000 0.275 113 T C 0.283 174.542 174.700 -0.734 0.000 1.022 113 T CA 0.089 61.922 62.100 -0.446 0.000 0.977 113 T CB 2.355 71.084 68.868 -0.232 0.000 1.559 113 T HN 0.342 nan 8.240 nan 0.000 0.600 114 H N -1.888 117.055 119.070 -0.212 0.000 3.870 114 H HA 0.247 4.803 4.556 -0.001 0.000 0.354 114 H C 1.331 176.505 175.328 -0.257 0.000 1.614 114 H CA -0.245 55.653 56.048 -0.250 0.000 1.119 114 H CB -0.245 29.256 29.762 -0.435 0.000 1.548 114 H HN 0.811 nan 8.280 nan 0.000 0.751 115 W N 0.976 122.341 121.300 0.108 0.000 2.350 115 W HA -0.135 4.524 4.660 -0.001 0.000 0.289 115 W C 1.463 177.995 176.519 0.022 0.000 1.215 115 W CA 0.915 58.252 57.345 -0.012 0.000 1.236 115 W CB -1.144 28.269 29.460 -0.079 0.000 1.130 115 W HN 0.278 nan 8.180 nan 0.000 0.541 116 L N 1.391 122.514 121.223 -0.166 0.000 1.993 116 L HA -0.087 4.253 4.340 -0.001 0.000 0.206 116 L C 2.840 179.689 176.870 -0.036 0.000 1.074 116 L CA 2.438 57.236 54.840 -0.071 0.000 0.746 116 L CB -1.152 40.667 42.059 -0.400 0.000 0.896 116 L HN -0.082 nan 8.230 nan 0.000 0.435 117 M N 0.233 119.768 119.600 -0.109 0.000 2.089 117 M HA -0.157 4.323 4.480 -0.001 0.000 0.257 117 M C 2.112 178.463 176.300 0.085 0.000 1.071 117 M CA 2.296 57.585 55.300 -0.018 0.000 1.096 117 M CB -1.276 31.294 32.600 -0.051 0.000 1.330 117 M HN 0.365 nan 8.290 nan 0.000 0.403 118 G N -0.051 108.825 108.800 0.126 0.000 2.547 118 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.221 118 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.221 118 G C 1.514 176.577 174.900 0.271 0.000 1.140 118 G CA 1.597 46.867 45.100 0.284 0.000 0.760 118 G HN 0.548 nan 8.290 nan 0.000 0.583 119 N N -0.006 118.801 118.700 0.180 0.000 2.336 119 N HA 0.104 4.843 4.740 -0.001 0.000 0.177 119 N C 2.352 177.865 175.510 0.006 0.000 1.018 119 N CA 0.261 53.378 53.050 0.112 0.000 0.878 119 N CB 0.013 38.582 38.487 0.137 0.000 0.997 119 N HN 0.323 nan 8.380 nan 0.000 0.433 120 I N 1.685 122.265 120.570 0.016 0.000 2.091 120 I HA -0.307 3.863 4.170 -0.001 0.000 0.239 120 I C 2.187 178.254 176.117 -0.083 0.000 1.061 120 I CA 1.150 62.432 61.300 -0.030 0.000 1.317 120 I CB -0.403 37.593 38.000 -0.007 0.000 1.031 120 I HN 0.072 nan 8.210 nan 0.000 0.401 121 L N 0.031 121.263 121.223 0.015 0.000 2.021 121 L HA -0.295 4.045 4.340 -0.001 0.000 0.215 121 L C 2.817 179.474 176.870 -0.355 0.000 1.074 121 L CA 1.601 56.512 54.840 0.119 0.000 0.760 121 L CB -0.694 41.649 42.059 0.473 0.000 0.889 121 L HN 0.280 nan 8.230 nan 0.000 0.433 122 R N 0.117 120.219 120.500 -0.664 0.000 2.096 122 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 122 R C 2.374 178.385 176.300 -0.483 0.000 1.127 122 R CA 1.237 56.704 56.100 -1.054 0.000 0.968 122 R CB -0.168 29.803 30.300 -0.548 0.000 0.861 122 R HN 0.257 nan 8.270 nan 0.000 0.440 123 L N 0.480 121.538 121.223 -0.275 0.000 2.017 123 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 123 L C 2.300 179.034 176.870 -0.225 0.000 1.073 123 L CA 1.396 56.125 54.840 -0.185 0.000 0.745 123 L CB -0.249 41.739 42.059 -0.118 0.000 0.894 123 L HN 0.212 nan 8.230 nan 0.000 0.432 124 L N -2.244 118.768 121.223 -0.353 0.000 2.109 124 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 124 L C 1.452 178.015 176.870 -0.512 0.000 1.086 124 L CA 1.048 55.544 54.840 -0.573 0.000 0.760 124 L CB -0.118 41.333 42.059 -1.014 0.000 0.910 124 L HN 0.195 nan 8.230 nan 0.000 0.437 125 F N -1.870 118.110 119.950 0.050 0.000 2.767 125 F HA 0.292 4.819 4.527 -0.000 0.000 0.323 125 F C 2.033 178.009 175.800 0.294 0.000 1.091 125 F CA -0.135 58.028 58.000 0.271 0.000 1.192 125 F CB -0.560 38.782 39.000 0.571 0.000 1.056 125 F HN -0.153 nan 8.300 nan 0.000 0.571 126 G N -0.341 108.555 108.800 0.160 0.000 2.679 126 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.212 126 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.212 126 G C 1.322 176.337 174.900 0.191 0.000 1.137 126 G CA 1.171 46.380 45.100 0.182 0.000 0.787 126 G HN 0.373 nan 8.290 nan 0.000 0.534 127 S N -1.447 114.354 115.700 0.168 0.000 2.847 127 S HA 0.342 4.812 4.470 -0.001 0.000 0.254 127 S C 0.713 175.396 174.600 0.138 0.000 1.039 127 S CA -0.420 57.850 58.200 0.118 0.000 1.113 127 S CB -0.118 63.117 63.200 0.059 0.000 1.092 127 S HN 0.151 nan 8.310 nan 0.000 0.620 128 M N 3.968 123.707 119.600 0.232 0.000 2.260 128 M HA 0.156 4.636 4.480 -0.001 0.000 0.348 128 M C 0.335 176.745 176.300 0.183 0.000 1.342 128 M CA 0.623 56.056 55.300 0.221 0.000 1.040 128 M CB 0.690 33.501 32.600 0.351 0.000 1.810 128 M HN 0.556 nan 8.290 nan 0.000 0.453 129 T N 1.085 115.679 114.554 0.068 0.000 2.936 129 T HA 0.565 4.915 4.350 -0.001 0.000 0.282 129 T C -0.206 174.475 174.700 -0.031 0.000 1.003 129 T CA -0.849 61.271 62.100 0.034 0.000 1.005 129 T CB 1.832 70.699 68.868 -0.002 0.000 1.097 129 T HN 0.692 nan 8.240 nan 0.000 0.532 130 T N 1.528 116.072 114.554 -0.017 0.000 2.876 130 T HA 0.541 4.891 4.350 -0.001 0.000 0.289 130 T C -2.676 171.993 174.700 -0.051 0.000 1.014 130 T CA -2.283 59.762 62.100 -0.091 0.000 0.986 130 T CB 1.504 70.348 68.868 -0.040 0.000 1.021 130 T HN 0.531 nan 8.240 nan 0.000 0.458 131 P HA 0.383 nan 4.420 nan 0.000 0.235 131 P C -1.060 176.220 177.300 -0.032 0.000 1.765 131 P CA -0.149 62.909 63.100 -0.071 0.000 1.034 131 P CB -0.478 31.150 31.700 -0.119 0.000 1.984 132 A N 2.296 125.129 122.820 0.022 0.000 2.454 132 A HA 0.468 4.788 4.320 -0.001 0.000 0.302 132 A C -0.168 177.460 177.584 0.074 0.000 1.079 132 A CA -0.869 51.189 52.037 0.035 0.000 0.731 132 A CB 1.102 20.149 19.000 0.078 0.000 1.299 132 A HN 0.192 nan 8.150 nan 0.000 0.413 133 N N 2.409 121.140 118.700 0.051 0.000 2.399 133 N HA 0.012 4.752 4.740 -0.001 0.000 0.259 133 N C -0.626 174.992 175.510 0.180 0.000 1.160 133 N CA 0.057 53.174 53.050 0.110 0.000 0.946 133 N CB 0.675 39.211 38.487 0.082 0.000 1.156 133 N HN 0.764 nan 8.380 nan 0.000 0.489 134 W N 3.735 125.050 121.300 0.024 0.000 2.489 134 W HA -0.089 4.570 4.660 -0.000 0.000 0.327 134 W C 0.142 176.727 176.519 0.110 0.000 1.436 134 W CA 0.479 57.852 57.345 0.047 0.000 1.315 134 W CB -0.254 29.238 29.460 0.055 0.000 1.373 134 W HN 0.736 nan 8.180 nan 0.000 0.557 135 N N 2.361 120.889 118.700 -0.287 0.000 2.800 135 N HA -0.262 4.478 4.740 -0.001 0.000 0.250 135 N C 0.157 175.776 175.510 0.181 0.000 1.078 135 N CA 0.725 53.690 53.050 -0.143 0.000 0.804 135 N CB -1.109 37.223 38.487 -0.259 0.000 1.135 135 N HN 0.285 nan 8.380 nan 0.000 0.565 136 S N 0.777 116.610 115.700 0.221 0.000 2.558 136 S HA 0.138 4.608 4.470 -0.001 0.000 0.291 136 S C -2.072 172.799 174.600 0.451 0.000 1.306 136 S CA -0.879 57.484 58.200 0.271 0.000 1.056 136 S CB 0.636 63.964 63.200 0.213 0.000 0.836 136 S HN -0.001 nan 8.310 nan 0.000 0.504 137 P HA 0.108 nan 4.420 nan 0.000 0.269 137 P C -0.587 176.915 177.300 0.337 0.000 1.215 137 P CA -0.491 62.729 63.100 0.200 0.000 0.780 137 P CB 0.352 32.096 31.700 0.074 0.000 0.898 138 L N 2.729 124.101 121.223 0.248 0.000 2.416 138 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 138 L C 0.778 177.793 176.870 0.241 0.000 1.161 138 L CA -0.035 54.956 54.840 0.253 0.000 0.845 138 L CB -0.082 42.065 42.059 0.146 0.000 1.119 138 L HN 0.280 nan 8.230 nan 0.000 0.464 139 R N 6.895 127.575 120.500 0.301 0.000 2.484 139 R HA 0.198 4.538 4.340 -0.001 0.000 0.293 139 R C -2.300 174.199 176.300 0.332 0.000 1.023 139 R CA -1.034 55.248 56.100 0.302 0.000 1.037 139 R CB 0.260 30.776 30.300 0.359 0.000 0.951 139 R HN 0.545 nan 8.270 nan 0.000 0.418 140 P HA 0.205 nan 4.420 nan 0.000 0.284 140 P C -0.196 177.158 177.300 0.089 0.000 1.292 140 P CA 0.160 63.332 63.100 0.121 0.000 0.800 140 P CB 0.954 32.694 31.700 0.067 0.000 1.188 141 G N -1.308 107.503 108.800 0.018 0.000 2.136 141 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.242 141 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.242 141 G C -0.116 174.744 174.900 -0.066 0.000 0.989 141 G CA 0.160 45.254 45.100 -0.009 0.000 0.682 141 G HN 0.737 nan 8.290 nan 0.000 0.522 142 E N -0.574 119.514 120.200 -0.186 0.000 2.381 142 E HA 0.271 4.621 4.350 -0.001 0.000 0.286 142 E C -0.781 175.402 176.600 -0.694 0.000 0.960 142 E CA -0.770 55.391 56.400 -0.399 0.000 0.793 142 E CB 1.170 30.623 29.700 -0.410 0.000 1.225 142 E HN 0.221 nan 8.360 nan 0.000 0.420 143 K N 2.670 122.778 120.400 -0.487 0.000 2.211 143 K HA 0.355 4.675 4.320 -0.001 0.000 0.275 143 K C -1.120 175.242 176.600 -0.398 0.000 1.024 143 K CA -0.424 55.639 56.287 -0.372 0.000 0.887 143 K CB 0.797 33.204 32.500 -0.155 0.000 1.084 143 K HN 0.264 nan 8.250 nan 0.000 0.463 144 Y N 2.826 123.110 120.300 -0.027 0.000 2.387 144 Y HA 0.267 4.817 4.550 -0.000 0.000 0.336 144 Y C -1.970 173.876 175.900 -0.089 0.000 1.067 144 Y CA -2.901 55.150 58.100 -0.082 0.000 1.114 144 Y CB 0.684 39.114 38.460 -0.051 0.000 1.208 144 Y HN 0.501 nan 8.280 nan 0.000 0.458 145 P HA 0.101 nan 4.420 nan 0.000 0.271 145 P C -1.054 176.349 177.300 0.171 0.000 1.233 145 P CA -0.190 62.903 63.100 -0.012 0.000 0.789 145 P CB 1.125 32.707 31.700 -0.197 0.000 0.951 146 L N 1.972 123.342 121.223 0.245 0.000 2.381 146 L HA 0.438 4.778 4.340 -0.001 0.000 0.274 146 L C -1.143 175.916 176.870 0.314 0.000 0.988 146 L CA -0.671 54.327 54.840 0.263 0.000 0.824 146 L CB 1.890 44.043 42.059 0.155 0.000 1.263 146 L HN 0.024 nan 8.230 nan 0.000 0.410 147 V N 5.652 125.755 119.914 0.315 0.000 2.459 147 V HA 0.522 4.641 4.120 -0.001 0.000 0.295 147 V C -0.343 175.893 176.094 0.238 0.000 1.029 147 V CA -0.702 61.750 62.300 0.253 0.000 0.874 147 V CB 1.975 33.893 31.823 0.158 0.000 0.985 147 V HN 0.528 nan 8.190 nan 0.000 0.438 148 V N 5.514 125.577 119.914 0.250 0.000 2.407 148 V HA 0.424 4.544 4.120 -0.001 0.000 0.278 148 V C -0.543 175.613 176.094 0.103 0.000 1.037 148 V CA -0.388 62.035 62.300 0.204 0.000 0.900 148 V CB 1.299 33.289 31.823 0.278 0.000 0.983 148 V HN 0.701 nan 8.190 nan 0.000 0.459 149 F N 3.801 123.735 119.950 -0.026 0.000 2.449 149 F HA 0.591 5.118 4.527 -0.001 0.000 0.342 149 F C 0.263 175.987 175.800 -0.128 0.000 1.127 149 F CA -0.085 57.858 58.000 -0.096 0.000 0.975 149 F CB 1.849 40.800 39.000 -0.082 0.000 1.146 149 F HN 0.444 nan 8.300 nan 0.000 0.444 150 S N 4.872 120.173 115.700 -0.666 0.000 2.433 150 S HA 0.366 4.836 4.470 -0.001 0.000 0.310 150 S C -0.689 173.618 174.600 -0.488 0.000 1.097 150 S CA -0.635 57.330 58.200 -0.391 0.000 1.103 150 S CB -0.028 63.002 63.200 -0.283 0.000 0.992 150 S HN 0.814 nan 8.310 nan 0.000 0.469 151 H N 2.406 121.442 119.070 -0.056 0.000 2.603 151 H HA 0.693 5.249 4.556 -0.000 0.000 0.370 151 H C 0.856 176.250 175.328 0.109 0.000 1.225 151 H CA -0.157 55.918 56.048 0.045 0.000 1.410 151 H CB 0.017 29.954 29.762 0.291 0.000 1.495 151 H HN 0.584 nan 8.280 nan 0.000 0.602 152 G N 0.263 109.314 108.800 0.419 0.000 2.563 152 G HA2 0.323 4.283 3.960 -0.001 0.000 0.283 152 G HA3 0.323 4.283 3.960 -0.001 0.000 0.283 152 G C -0.694 174.437 174.900 0.385 0.000 1.309 152 G CA -0.824 44.466 45.100 0.317 0.000 1.022 152 G HN 0.761 nan 8.290 nan 0.000 0.501 153 L N 0.143 121.571 121.223 0.340 0.000 2.453 153 L HA 0.454 4.793 4.340 -0.001 0.000 0.272 153 L C 1.489 178.230 176.870 -0.215 0.000 1.182 153 L CA 1.726 56.726 54.840 0.267 0.000 0.858 153 L CB 0.677 42.935 42.059 0.333 0.000 1.120 153 L HN 1.404 nan 8.230 nan 0.000 0.474 154 G N 2.649 111.182 108.800 -0.444 0.000 2.189 154 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.267 154 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.267 154 G C 0.323 174.913 174.900 -0.518 0.000 0.975 154 G CA 0.567 44.949 45.100 -1.197 0.000 0.644 154 G HN 1.222 nan 8.290 nan 0.000 0.537 155 A N -0.782 121.929 122.820 -0.181 0.000 2.869 155 A HA 1.122 5.442 4.320 -0.001 0.000 0.244 155 A C -0.061 177.300 177.584 -0.371 0.000 1.374 155 A CA 0.034 51.912 52.037 -0.265 0.000 0.913 155 A CB 0.882 19.859 19.000 -0.038 0.000 1.589 155 A HN 1.569 nan 8.150 nan 0.000 0.485 156 F N -4.101 115.550 119.950 -0.500 0.000 3.169 156 F HA 0.501 5.028 4.527 -0.001 0.000 0.325 156 F C 1.073 176.637 175.800 -0.394 0.000 1.175 156 F CA -0.476 57.086 58.000 -0.729 0.000 0.887 156 F CB 0.864 39.627 39.000 -0.395 0.000 1.457 156 F HN 0.617 nan 8.300 nan 0.000 0.496 157 R N -0.301 120.143 120.500 -0.094 0.000 2.189 157 R HA -0.045 4.295 4.340 -0.001 0.000 0.223 157 R C 0.946 177.247 176.300 0.001 0.000 1.092 157 R CA 2.086 58.165 56.100 -0.034 0.000 0.989 157 R CB -0.848 29.329 30.300 -0.204 0.000 0.876 157 R HN 0.892 nan 8.270 nan 0.000 0.457 158 T N -1.928 112.567 114.554 -0.100 0.000 3.060 158 T HA 0.225 4.575 4.350 -0.001 0.000 0.249 158 T C 1.627 176.254 174.700 -0.121 0.000 1.079 158 T CA -0.196 61.866 62.100 -0.063 0.000 1.013 158 T CB 0.099 68.884 68.868 -0.139 0.000 0.975 158 T HN 0.178 nan 8.240 nan 0.000 0.518 159 L N 0.054 121.078 121.223 -0.331 0.000 2.627 159 L HA 0.297 4.637 4.340 -0.001 0.000 0.232 159 L C 0.139 176.693 176.870 -0.526 0.000 1.150 159 L CA 0.347 54.903 54.840 -0.473 0.000 0.917 159 L CB -0.259 41.301 42.059 -0.831 0.000 1.104 159 L HN 0.336 nan 8.230 nan 0.000 0.445 160 Y N -2.226 117.999 120.300 -0.126 0.000 2.712 160 Y HA 0.050 4.600 4.550 -0.000 0.000 0.250 160 Y C 1.957 177.614 175.900 -0.404 0.000 1.101 160 Y CA -0.217 57.706 58.100 -0.295 0.000 1.118 160 Y CB 0.240 38.344 38.460 -0.593 0.000 1.203 160 Y HN 0.099 nan 8.280 nan 0.000 0.587 161 S N -0.690 114.921 115.700 -0.148 0.000 2.442 161 S HA -0.198 4.272 4.470 -0.001 0.000 0.236 161 S C 2.178 176.537 174.600 -0.401 0.000 1.007 161 S CA 1.007 59.005 58.200 -0.336 0.000 0.965 161 S CB -0.127 63.070 63.200 -0.005 0.000 0.773 161 S HN 0.409 nan 8.310 nan 0.000 0.504 162 A N 2.286 124.950 122.820 -0.261 0.000 1.877 162 A HA 0.087 4.407 4.320 -0.001 0.000 0.216 162 A C 2.201 179.631 177.584 -0.256 0.000 1.186 162 A CA 1.434 53.321 52.037 -0.251 0.000 0.620 162 A CB -0.831 18.113 19.000 -0.093 0.000 0.822 162 A HN 0.574 nan 8.150 nan 0.000 0.443 163 I N -0.328 120.097 120.570 -0.242 0.000 2.099 163 I HA -0.246 3.924 4.170 -0.001 0.000 0.239 163 I C 2.795 178.677 176.117 -0.392 0.000 1.066 163 I CA 1.358 62.493 61.300 -0.276 0.000 1.324 163 I CB -0.917 36.915 38.000 -0.281 0.000 1.037 163 I HN 0.406 nan 8.210 nan 0.000 0.401 164 G N 1.067 109.506 108.800 -0.601 0.000 2.476 164 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 164 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 164 G C 1.700 176.219 174.900 -0.635 0.000 1.164 164 G CA 0.910 45.563 45.100 -0.745 0.000 0.768 164 G HN 0.343 nan 8.290 nan 0.000 0.560 165 I N 0.370 120.546 120.570 -0.657 0.000 2.353 165 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 165 I C 2.364 178.365 176.117 -0.193 0.000 1.119 165 I CA 1.306 62.391 61.300 -0.358 0.000 1.417 165 I CB -0.125 37.702 38.000 -0.288 0.000 1.078 165 I HN 0.152 nan 8.210 nan 0.000 0.421 166 D N 0.830 121.115 120.400 -0.191 0.000 2.117 166 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 166 D C 2.277 178.603 176.300 0.044 0.000 0.982 166 D CA 1.201 55.162 54.000 -0.064 0.000 0.828 166 D CB 0.068 40.815 40.800 -0.088 0.000 0.967 166 D HN 0.186 nan 8.370 nan 0.000 0.464 167 L N 0.170 121.342 121.223 -0.085 0.000 1.994 167 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 167 L C 2.638 179.598 176.870 0.150 0.000 1.071 167 L CA 1.222 56.019 54.840 -0.072 0.000 0.745 167 L CB -0.637 41.245 42.059 -0.294 0.000 0.892 167 L HN 0.081 nan 8.230 nan 0.000 0.431 168 A N 0.187 123.039 122.820 0.054 0.000 1.948 168 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 168 A C 2.490 180.077 177.584 0.005 0.000 1.177 168 A CA 2.225 54.285 52.037 0.037 0.000 0.636 168 A CB -0.805 18.195 19.000 -0.001 0.000 0.815 168 A HN 0.565 nan 8.150 nan 0.000 0.449 169 S N -1.121 114.602 115.700 0.038 0.000 2.447 169 S HA -0.160 4.310 4.470 -0.001 0.000 0.233 169 S C 1.326 175.976 174.600 0.084 0.000 1.006 169 S CA 1.383 59.610 58.200 0.045 0.000 0.957 169 S CB -0.668 62.508 63.200 -0.040 0.000 0.773 169 S HN 0.718 nan 8.310 nan 0.000 0.507 170 H N 0.763 119.951 119.070 0.197 0.000 2.529 170 H HA 0.452 5.007 4.556 -0.001 0.000 0.277 170 H C 1.368 176.794 175.328 0.165 0.000 1.004 170 H CA 0.241 56.500 56.048 0.352 0.000 1.167 170 H CB 0.314 30.273 29.762 0.327 0.000 1.445 170 H HN 0.554 nan 8.280 nan 0.000 0.554 171 G N -0.148 108.489 108.800 -0.272 0.000 2.141 171 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.195 171 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.195 171 G C -0.314 174.376 174.900 -0.351 0.000 1.012 171 G CA -0.540 44.104 45.100 -0.760 0.000 0.696 171 G HN 0.219 nan 8.290 nan 0.000 0.508 172 F N -0.329 119.543 119.950 -0.130 0.000 2.470 172 F HA 0.729 5.256 4.527 -0.001 0.000 0.329 172 F C 1.028 176.793 175.800 -0.058 0.000 1.072 172 F CA -1.133 56.866 58.000 -0.001 0.000 0.989 172 F CB 1.267 40.297 39.000 0.051 0.000 1.193 172 F HN -0.038 nan 8.300 nan 0.000 0.481 173 I N 2.436 123.126 120.570 0.201 0.000 2.396 173 I HA 0.327 4.497 4.170 -0.001 0.000 0.292 173 I C -0.838 175.431 176.117 0.253 0.000 0.999 173 I CA -0.570 60.849 61.300 0.199 0.000 1.310 173 I CB 1.198 39.307 38.000 0.182 0.000 1.404 173 I HN 0.141 nan 8.210 nan 0.000 0.496 174 V N 5.768 125.825 119.914 0.238 0.000 2.444 174 V HA 0.559 4.679 4.120 -0.001 0.000 0.294 174 V C 0.080 176.314 176.094 0.233 0.000 1.022 174 V CA -0.649 61.793 62.300 0.236 0.000 0.850 174 V CB 1.571 33.509 31.823 0.192 0.000 0.992 174 V HN 0.813 nan 8.190 nan 0.000 0.426 175 A N 4.151 127.089 122.820 0.197 0.000 2.322 175 A HA 0.792 5.112 4.320 -0.001 0.000 0.327 175 A C 0.416 178.101 177.584 0.167 0.000 1.394 175 A CA -0.287 51.838 52.037 0.147 0.000 0.921 175 A CB 0.466 19.538 19.000 0.120 0.000 1.153 175 A HN 1.222 nan 8.150 nan 0.000 0.523 176 A N 3.274 126.196 122.820 0.169 0.000 2.376 176 A HA 0.530 4.849 4.320 -0.001 0.000 0.298 176 A C 0.263 177.883 177.584 0.060 0.000 1.271 176 A CA -0.214 51.942 52.037 0.198 0.000 0.926 176 A CB -0.266 18.878 19.000 0.240 0.000 1.141 176 A HN 0.790 nan 8.150 nan 0.000 0.539 177 V N 2.605 122.520 119.914 0.001 0.000 2.811 177 V HA 0.124 4.244 4.120 -0.001 0.000 0.302 177 V C 0.658 176.635 176.094 -0.195 0.000 1.063 177 V CA -0.054 62.147 62.300 -0.165 0.000 1.088 177 V CB 1.237 32.868 31.823 -0.319 0.000 0.982 177 V HN 0.937 nan 8.190 nan 0.000 0.485 178 E N 2.949 123.020 120.200 -0.215 0.000 2.133 178 E HA 0.286 4.636 4.350 -0.001 0.000 0.274 178 E C -0.788 175.791 176.600 -0.034 0.000 0.930 178 E CA -0.728 55.625 56.400 -0.079 0.000 0.770 178 E CB 0.607 30.151 29.700 -0.260 0.000 1.104 178 E HN 0.744 nan 8.360 nan 0.000 0.403 179 H N 3.584 122.845 119.070 0.319 0.000 2.610 179 H HA 0.185 4.741 4.556 -0.001 0.000 0.336 179 H C 0.053 175.447 175.328 0.109 0.000 1.087 179 H CA -0.180 55.926 56.048 0.097 0.000 1.405 179 H CB 1.165 30.864 29.762 -0.104 0.000 1.460 179 H HN 0.388 nan 8.280 nan 0.000 0.538 180 R N 1.575 122.173 120.500 0.163 0.000 2.702 180 R HA 0.032 4.372 4.340 -0.001 0.000 0.314 180 R C 0.399 176.736 176.300 0.062 0.000 1.152 180 R CA -0.150 56.008 56.100 0.096 0.000 1.097 180 R CB -0.102 30.211 30.300 0.022 0.000 1.343 180 R HN 0.609 nan 8.270 nan 0.000 0.575 181 D N -0.324 120.112 120.400 0.061 0.000 2.328 181 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 181 D C -0.090 176.254 176.300 0.073 0.000 1.072 181 D CA -0.268 53.742 54.000 0.016 0.000 0.850 181 D CB 0.145 40.892 40.800 -0.089 0.000 0.922 181 D HN 0.076 nan 8.370 nan 0.000 0.516 182 R N -0.380 120.190 120.500 0.118 0.000 3.776 182 R HA -0.161 4.179 4.340 -0.001 0.000 0.312 182 R C 0.967 177.387 176.300 0.200 0.000 1.181 182 R CA 0.922 57.121 56.100 0.165 0.000 0.836 182 R CB -2.871 27.528 30.300 0.166 0.000 1.324 182 R HN 0.424 nan 8.270 nan 0.000 0.501 183 S N -1.029 114.784 115.700 0.188 0.000 2.503 183 S HA 0.307 4.777 4.470 -0.001 0.000 0.217 183 S C 1.045 175.805 174.600 0.266 0.000 0.999 183 S CA 0.107 58.452 58.200 0.241 0.000 0.914 183 S CB 0.572 63.837 63.200 0.108 0.000 0.782 183 S HN 0.500 nan 8.310 nan 0.000 0.520 184 A N 1.489 124.491 122.820 0.302 0.000 2.425 184 A HA 0.603 4.922 4.320 -0.001 0.000 0.249 184 A C 1.394 179.101 177.584 0.205 0.000 1.084 184 A CA -0.084 52.107 52.037 0.258 0.000 0.781 184 A CB 0.192 19.339 19.000 0.244 0.000 1.019 184 A HN 0.264 nan 8.150 nan 0.000 0.490 185 S N 0.440 116.259 115.700 0.198 0.000 2.374 185 S HA 0.095 4.564 4.470 -0.001 0.000 0.227 185 S C 0.918 175.680 174.600 0.270 0.000 1.037 185 S CA 1.715 60.058 58.200 0.239 0.000 1.024 185 S CB -0.233 63.150 63.200 0.305 0.000 0.861 185 S HN 1.445 nan 8.310 nan 0.000 0.456 186 A N -0.914 122.018 122.820 0.187 0.000 2.574 186 A HA 0.680 5.000 4.320 -0.001 0.000 0.297 186 A C -0.400 177.251 177.584 0.111 0.000 1.062 186 A CA -0.426 51.606 52.037 -0.007 0.000 0.686 186 A CB 1.791 20.659 19.000 -0.220 0.000 1.285 186 A HN 0.121 nan 8.150 nan 0.000 0.403 187 T N -0.446 114.136 114.554 0.046 0.000 2.731 187 T HA 0.791 5.141 4.350 -0.001 0.000 0.300 187 T C -1.824 172.696 174.700 -0.300 0.000 1.283 187 T CA -0.099 62.023 62.100 0.037 0.000 1.005 187 T CB 1.279 70.220 68.868 0.122 0.000 1.420 187 T HN 1.677 nan 8.240 nan 0.000 0.503 188 Y N -0.031 119.892 120.300 -0.628 0.000 2.625 188 Y HA 0.814 5.364 4.550 -0.000 0.000 0.338 188 Y C -1.421 174.033 175.900 -0.743 0.000 1.123 188 Y CA -1.483 55.989 58.100 -1.046 0.000 1.046 188 Y CB 0.919 38.126 38.460 -2.087 0.000 1.299 188 Y HN 0.930 nan 8.280 nan 0.000 0.464 189 Y N -1.016 118.851 120.300 -0.722 0.000 2.840 189 Y HA 0.826 5.376 4.550 -0.000 0.000 0.324 189 Y C -2.403 173.036 175.900 -0.768 0.000 1.378 189 Y CA -2.695 54.974 58.100 -0.717 0.000 1.077 189 Y CB 1.150 39.389 38.460 -0.368 0.000 1.361 189 Y HN 0.488 nan 8.280 nan 0.000 0.459 190 F N 1.736 121.764 119.950 0.129 0.000 2.467 190 F HA 0.530 5.057 4.527 -0.001 0.000 0.336 190 F C 1.077 177.052 175.800 0.291 0.000 1.123 190 F CA -1.188 56.859 58.000 0.078 0.000 0.964 190 F CB 1.923 40.957 39.000 0.057 0.000 1.136 190 F HN 0.433 nan 8.300 nan 0.000 0.447 191 K N 1.180 121.770 120.400 0.317 0.000 2.127 191 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 191 K C -0.066 176.696 176.600 0.269 0.000 1.047 191 K CA 1.714 58.182 56.287 0.302 0.000 0.927 191 K CB -0.489 32.115 32.500 0.174 0.000 0.716 191 K HN 0.940 nan 8.250 nan 0.000 0.450 192 D N -4.034 116.490 120.400 0.207 0.000 2.665 192 D HA 0.027 4.666 4.640 -0.001 0.000 0.287 192 D C 0.462 176.599 176.300 -0.272 0.000 1.266 192 D CA -0.664 53.389 54.000 0.088 0.000 0.830 192 D CB 0.476 41.308 40.800 0.052 0.000 1.356 192 D HN -0.255 nan 8.370 nan 0.000 0.437 193 Q N 0.018 119.506 119.800 -0.520 0.000 2.181 193 Q HA -0.151 4.189 4.340 -0.001 0.000 0.205 193 Q C 1.567 177.360 176.000 -0.345 0.000 0.980 193 Q CA 2.666 58.077 55.803 -0.655 0.000 0.862 193 Q CB -0.219 28.286 28.738 -0.389 0.000 0.905 193 Q HN 0.537 nan 8.270 nan 0.000 0.429 194 S N -0.519 115.065 115.700 -0.194 0.000 2.368 194 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 194 S C 2.143 176.656 174.600 -0.145 0.000 1.029 194 S CA 0.803 58.921 58.200 -0.137 0.000 0.988 194 S CB -0.802 62.355 63.200 -0.071 0.000 0.838 194 S HN 0.481 nan 8.310 nan 0.000 0.462 195 A N 2.252 125.013 122.820 -0.099 0.000 1.978 195 A HA 0.165 4.485 4.320 -0.001 0.000 0.220 195 A C 2.475 179.906 177.584 -0.254 0.000 1.170 195 A CA 1.856 53.872 52.037 -0.035 0.000 0.636 195 A CB -1.399 17.672 19.000 0.119 0.000 0.810 195 A HN 0.774 nan 8.150 nan 0.000 0.448 196 A N -0.174 122.321 122.820 -0.541 0.000 1.877 196 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 196 A C 1.928 179.035 177.584 -0.795 0.000 1.186 196 A CA 1.540 52.813 52.037 -1.273 0.000 0.620 196 A CB -0.477 18.009 19.000 -0.857 0.000 0.822 196 A HN 0.539 nan 8.150 nan 0.000 0.443 197 E N 0.057 120.004 120.200 -0.420 0.000 2.118 197 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 197 E C 1.861 178.346 176.600 -0.191 0.000 0.992 197 E CA 1.693 57.945 56.400 -0.246 0.000 0.804 197 E CB -0.439 29.166 29.700 -0.159 0.000 0.741 197 E HN 0.934 nan 8.360 nan 0.000 0.458 198 I N -3.320 117.141 120.570 -0.180 0.000 3.883 198 I HA 0.344 4.514 4.170 -0.001 0.000 0.326 198 I C 1.122 177.207 176.117 -0.053 0.000 1.283 198 I CA 0.536 61.782 61.300 -0.089 0.000 1.161 198 I CB 0.249 38.220 38.000 -0.048 0.000 1.012 198 I HN 0.039 nan 8.210 nan 0.000 0.421 199 G N 2.248 110.981 108.800 -0.111 0.000 2.160 199 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.244 199 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.244 199 G C -0.232 174.799 174.900 0.218 0.000 1.022 199 G CA 0.470 45.615 45.100 0.074 0.000 0.741 199 G HN 0.676 nan 8.290 nan 0.000 0.508 200 D N 0.734 121.264 120.400 0.217 0.000 2.468 200 D HA 0.405 5.045 4.640 -0.001 0.000 0.218 200 D C 0.766 177.236 176.300 0.284 0.000 1.155 200 D CA -0.275 53.851 54.000 0.209 0.000 0.924 200 D CB 0.077 40.946 40.800 0.114 0.000 1.029 200 D HN 0.349 nan 8.370 nan 0.000 0.515 201 K N 1.813 122.270 120.400 0.095 0.000 2.249 201 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 201 K C -0.273 176.130 176.600 -0.328 0.000 1.033 201 K CA -0.492 55.597 56.287 -0.330 0.000 0.946 201 K CB 1.152 33.278 32.500 -0.623 0.000 1.005 201 K HN 0.278 nan 8.250 nan 0.000 0.469 202 S N 2.301 117.632 115.700 -0.615 0.000 2.438 202 S HA 0.266 4.736 4.470 -0.001 0.000 0.293 202 S C -0.975 173.203 174.600 -0.704 0.000 1.141 202 S CA -0.842 57.009 58.200 -0.581 0.000 1.080 202 S CB 0.283 62.989 63.200 -0.824 0.000 0.978 202 S HN 0.368 nan 8.310 nan 0.000 0.479 203 W N 2.839 123.975 121.300 -0.274 0.000 2.390 203 W HA 0.598 5.258 4.660 -0.000 0.000 0.312 203 W C -0.399 175.993 176.519 -0.212 0.000 1.123 203 W CA -0.658 56.519 57.345 -0.281 0.000 1.202 203 W CB 0.878 30.164 29.460 -0.290 0.000 1.251 203 W HN 0.419 nan 8.180 nan 0.000 0.511 204 L N 5.098 126.281 121.223 -0.068 0.000 2.319 204 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 204 L C -1.530 175.290 176.870 -0.085 0.000 1.005 204 L CA -1.006 53.863 54.840 0.049 0.000 0.828 204 L CB 0.202 42.358 42.059 0.161 0.000 1.227 204 L HN 0.352 nan 8.230 nan 0.000 0.415 205 Y N 3.763 124.197 120.300 0.224 0.000 2.457 205 Y HA 0.463 5.013 4.550 -0.000 0.000 0.333 205 Y C 0.063 176.079 175.900 0.194 0.000 1.119 205 Y CA -0.773 57.452 58.100 0.208 0.000 1.143 205 Y CB 1.564 40.138 38.460 0.190 0.000 1.230 205 Y HN 0.590 nan 8.280 nan 0.000 0.469 206 L N 3.333 124.776 121.223 0.367 0.000 2.615 206 L HA 0.021 4.361 4.340 -0.001 0.000 0.284 206 L C 0.314 177.346 176.870 0.271 0.000 1.237 206 L CA 0.283 55.300 54.840 0.295 0.000 0.905 206 L CB 0.250 42.490 42.059 0.303 0.000 1.149 206 L HN 0.652 nan 8.230 nan 0.000 0.499 207 R N 3.702 124.344 120.500 0.238 0.000 2.216 207 R HA 0.233 4.572 4.340 -0.001 0.000 0.332 207 R C -0.371 176.051 176.300 0.204 0.000 1.056 207 R CA -0.145 56.078 56.100 0.206 0.000 0.901 207 R CB 0.540 30.951 30.300 0.186 0.000 1.039 207 R HN 0.838 nan 8.270 nan 0.000 0.456 208 T N 2.593 117.252 114.554 0.175 0.000 2.907 208 T HA 0.332 4.681 4.350 -0.001 0.000 0.298 208 T C 0.308 175.087 174.700 0.133 0.000 1.017 208 T CA -0.636 61.552 62.100 0.148 0.000 1.118 208 T CB 0.774 69.709 68.868 0.112 0.000 0.948 208 T HN 0.374 nan 8.240 nan 0.000 0.531 209 L N 1.671 122.969 121.223 0.125 0.000 2.342 209 L HA 0.549 4.889 4.340 -0.001 0.000 0.271 209 L C 0.366 177.292 176.870 0.093 0.000 1.008 209 L CA -1.446 53.467 54.840 0.121 0.000 0.818 209 L CB 1.892 44.040 42.059 0.148 0.000 1.296 209 L HN 0.627 nan 8.230 nan 0.000 0.427 210 K N 0.705 121.158 120.400 0.090 0.000 2.270 210 K HA 0.039 4.359 4.320 -0.001 0.000 0.276 210 K C 0.646 177.291 176.600 0.074 0.000 1.023 210 K CA -0.167 56.163 56.287 0.071 0.000 0.955 210 K CB 0.988 33.528 32.500 0.067 0.000 0.975 210 K HN 0.418 nan 8.250 nan 0.000 0.471 211 Q N 2.856 122.688 119.800 0.053 0.000 2.082 211 Q HA -0.324 4.016 4.340 -0.001 0.000 0.211 211 Q C 1.416 177.462 176.000 0.076 0.000 1.002 211 Q CA 2.533 58.366 55.803 0.049 0.000 0.868 211 Q CB -0.060 28.695 28.738 0.029 0.000 0.931 211 Q HN 0.737 nan 8.270 nan 0.000 0.414 212 E N -0.401 119.842 120.200 0.072 0.000 2.268 212 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 212 E C 1.424 178.089 176.600 0.108 0.000 0.995 212 E CA 1.427 57.875 56.400 0.079 0.000 0.836 212 E CB -0.232 29.503 29.700 0.058 0.000 0.763 212 E HN 0.666 nan 8.360 nan 0.000 0.491 213 E N 0.575 120.849 120.200 0.123 0.000 2.371 213 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 213 E C 1.799 178.523 176.600 0.206 0.000 1.012 213 E CA 0.017 56.516 56.400 0.164 0.000 0.860 213 E CB 0.156 29.947 29.700 0.153 0.000 0.811 213 E HN 0.227 nan 8.360 nan 0.000 0.502 214 E N 0.719 121.045 120.200 0.209 0.000 2.023 214 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 214 E C 2.147 178.999 176.600 0.420 0.000 1.003 214 E CA 1.537 58.109 56.400 0.287 0.000 0.809 214 E CB -0.260 29.561 29.700 0.202 0.000 0.755 214 E HN 0.201 nan 8.360 nan 0.000 0.449 215 T N -0.055 114.742 114.554 0.405 0.000 2.652 215 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 215 T C 1.818 176.566 174.700 0.081 0.000 1.039 215 T CA 1.956 64.165 62.100 0.180 0.000 1.153 215 T CB -0.593 68.333 68.868 0.096 0.000 0.863 215 T HN 0.350 nan 8.240 nan 0.000 0.428 216 H N 1.121 120.227 119.070 0.060 0.000 2.293 216 H HA 0.013 4.568 4.556 -0.001 0.000 0.300 216 H C 2.014 177.375 175.328 0.055 0.000 1.082 216 H CA 1.366 57.435 56.048 0.035 0.000 1.308 216 H CB -0.405 29.381 29.762 0.041 0.000 1.375 216 H HN 0.154 nan 8.280 nan 0.000 0.495 217 I N 0.498 121.047 120.570 -0.035 0.000 2.315 217 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 217 I C 2.257 178.391 176.117 0.029 0.000 1.117 217 I CA 0.962 62.233 61.300 -0.048 0.000 1.404 217 I CB -0.865 37.202 38.000 0.112 0.000 1.071 217 I HN 0.287 nan 8.210 nan 0.000 0.419 218 R N 0.770 121.336 120.500 0.109 0.000 2.073 218 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 218 R C 1.963 178.289 176.300 0.043 0.000 1.134 218 R CA 0.988 57.175 56.100 0.145 0.000 0.952 218 R CB -1.421 28.953 30.300 0.124 0.000 0.850 218 R HN 0.475 nan 8.270 nan 0.000 0.433 219 N N 0.954 119.597 118.700 -0.096 0.000 2.061 219 N HA -0.179 4.561 4.740 -0.001 0.000 0.193 219 N C 1.314 176.753 175.510 -0.118 0.000 1.030 219 N CA 1.235 54.206 53.050 -0.132 0.000 0.856 219 N CB 0.196 38.585 38.487 -0.162 0.000 1.023 219 N HN 0.177 nan 8.380 nan 0.000 0.424 220 E N 1.026 121.117 120.200 -0.182 0.000 2.058 220 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 220 E C 2.045 178.596 176.600 -0.083 0.000 0.997 220 E CA 0.992 57.295 56.400 -0.162 0.000 0.801 220 E CB -0.400 29.150 29.700 -0.250 0.000 0.746 220 E HN 0.569 nan 8.360 nan 0.000 0.450 221 Q N 0.255 120.044 119.800 -0.018 0.000 2.050 221 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 221 Q C 2.350 178.266 176.000 -0.139 0.000 0.980 221 Q CA 1.162 56.951 55.803 -0.023 0.000 0.840 221 Q CB -0.198 28.636 28.738 0.161 0.000 0.898 221 Q HN 0.095 nan 8.270 nan 0.000 0.424 222 V N 0.870 120.786 119.914 0.003 0.000 2.469 222 V HA -0.285 3.835 4.120 -0.001 0.000 0.251 222 V C 1.995 177.997 176.094 -0.153 0.000 1.064 222 V CA 1.746 63.998 62.300 -0.079 0.000 1.066 222 V CB -0.234 31.628 31.823 0.064 0.000 0.667 222 V HN 0.289 nan 8.190 nan 0.000 0.461 223 R N -0.842 119.586 120.500 -0.121 0.000 2.093 223 R HA -0.108 4.231 4.340 -0.001 0.000 0.224 223 R C 2.349 178.581 176.300 -0.114 0.000 1.101 223 R CA 1.419 57.452 56.100 -0.113 0.000 0.979 223 R CB -0.275 29.971 30.300 -0.089 0.000 0.877 223 R HN 0.641 nan 8.270 nan 0.000 0.441 224 Q N 1.087 120.815 119.800 -0.121 0.000 2.079 224 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 224 Q C 1.897 177.812 176.000 -0.143 0.000 0.974 224 Q CA 1.416 57.155 55.803 -0.106 0.000 0.840 224 Q CB 0.122 28.806 28.738 -0.090 0.000 0.898 224 Q HN 0.215 nan 8.270 nan 0.000 0.430 225 R N -0.041 120.286 120.500 -0.288 0.000 2.091 225 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 225 R C 2.342 178.512 176.300 -0.216 0.000 1.136 225 R CA 1.432 57.252 56.100 -0.468 0.000 0.959 225 R CB -0.427 29.332 30.300 -0.900 0.000 0.856 225 R HN 0.342 nan 8.270 nan 0.000 0.437 226 A N 1.626 124.332 122.820 -0.191 0.000 1.898 226 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 226 A C 2.053 179.608 177.584 -0.049 0.000 1.181 226 A CA 1.574 53.534 52.037 -0.129 0.000 0.620 226 A CB -0.462 18.459 19.000 -0.131 0.000 0.819 226 A HN 0.325 nan 8.150 nan 0.000 0.442 227 K N 0.122 120.496 120.400 -0.043 0.000 2.074 227 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 227 K C 1.706 178.320 176.600 0.022 0.000 1.048 227 K CA 2.041 58.324 56.287 -0.008 0.000 0.926 227 K CB -0.281 32.206 32.500 -0.023 0.000 0.713 227 K HN 0.589 nan 8.250 nan 0.000 0.444 228 E N 0.001 120.221 120.200 0.033 0.000 2.107 228 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 228 E C 2.208 178.860 176.600 0.087 0.000 0.982 228 E CA 1.295 57.739 56.400 0.074 0.000 0.809 228 E CB -0.044 29.747 29.700 0.150 0.000 0.756 228 E HN 0.413 nan 8.360 nan 0.000 0.459 229 C N 0.169 119.522 119.300 0.089 0.000 2.453 229 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 229 C C 2.908 178.038 174.990 0.233 0.000 1.262 229 C CA 0.698 59.776 59.018 0.100 0.000 1.718 229 C CB -0.705 27.000 27.740 -0.059 0.000 2.031 229 C HN 0.389 nan 8.230 nan 0.000 0.480 230 S N 0.054 115.882 115.700 0.212 0.000 2.370 230 S HA -0.267 4.203 4.470 -0.001 0.000 0.226 230 S C 1.900 176.573 174.600 0.122 0.000 1.033 230 S CA 1.544 59.881 58.200 0.227 0.000 1.011 230 S CB -0.487 62.806 63.200 0.154 0.000 0.852 230 S HN 0.732 nan 8.310 nan 0.000 0.457 231 Q N 0.665 120.519 119.800 0.089 0.000 2.119 231 Q HA -0.071 4.269 4.340 -0.001 0.000 0.201 231 Q C 2.217 178.264 176.000 0.078 0.000 0.972 231 Q CA 1.218 57.060 55.803 0.066 0.000 0.847 231 Q CB -0.296 28.470 28.738 0.047 0.000 0.903 231 Q HN 0.563 nan 8.270 nan 0.000 0.433 232 A N 0.765 123.642 122.820 0.094 0.000 1.902 232 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 232 A C 1.960 179.599 177.584 0.091 0.000 1.181 232 A CA 1.345 53.440 52.037 0.096 0.000 0.623 232 A CB -0.719 18.337 19.000 0.092 0.000 0.818 232 A HN 0.493 nan 8.150 nan 0.000 0.443 233 L N -0.218 121.069 121.223 0.105 0.000 2.046 233 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 233 L C 2.418 179.275 176.870 -0.022 0.000 1.077 233 L CA 2.619 57.475 54.840 0.027 0.000 0.747 233 L CB -0.893 41.112 42.059 -0.089 0.000 0.896 233 L HN 0.253 nan 8.230 nan 0.000 0.432 234 S N -0.427 115.268 115.700 -0.008 0.000 2.370 234 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 234 S C 1.822 176.427 174.600 0.009 0.000 1.033 234 S CA 1.632 59.825 58.200 -0.012 0.000 1.011 234 S CB -0.605 62.600 63.200 0.008 0.000 0.852 234 S HN 0.496 nan 8.310 nan 0.000 0.457 235 L N 2.030 123.280 121.223 0.044 0.000 1.970 235 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 235 L C 1.953 178.834 176.870 0.019 0.000 1.071 235 L CA 1.759 56.635 54.840 0.060 0.000 0.751 235 L CB -0.701 41.424 42.059 0.109 0.000 0.889 235 L HN 0.309 nan 8.230 nan 0.000 0.432 236 I N -0.935 119.647 120.570 0.021 0.000 2.208 236 I HA -0.351 3.818 4.170 -0.001 0.000 0.245 236 I C 2.437 178.535 176.117 -0.030 0.000 1.097 236 I CA 1.523 62.827 61.300 0.007 0.000 1.363 236 I CB -0.417 37.599 38.000 0.027 0.000 1.051 236 I HN 0.314 nan 8.210 nan 0.000 0.413 237 L N 0.107 121.293 121.223 -0.062 0.000 2.093 237 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 237 L C 2.163 178.952 176.870 -0.135 0.000 1.085 237 L CA 1.068 55.828 54.840 -0.134 0.000 0.755 237 L CB -0.702 41.258 42.059 -0.165 0.000 0.904 237 L HN 0.251 nan 8.230 nan 0.000 0.435 238 D N 0.526 120.888 120.400 -0.063 0.000 2.104 238 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 238 D C 2.255 178.550 176.300 -0.009 0.000 0.994 238 D CA 1.369 55.357 54.000 -0.020 0.000 0.830 238 D CB -0.115 40.684 40.800 -0.001 0.000 0.959 238 D HN 0.309 nan 8.370 nan 0.000 0.452 239 I N 0.727 121.280 120.570 -0.029 0.000 2.226 239 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 239 I C 2.071 178.190 176.117 0.003 0.000 1.100 239 I CA 1.090 62.373 61.300 -0.029 0.000 1.374 239 I CB -0.240 37.738 38.000 -0.036 0.000 1.057 239 I HN -0.087 nan 8.210 nan 0.000 0.413 240 D N 0.341 120.737 120.400 -0.006 0.000 2.228 240 D HA -0.246 4.394 4.640 -0.001 0.000 0.203 240 D C 1.694 178.087 176.300 0.156 0.000 0.988 240 D CA 1.543 55.554 54.000 0.019 0.000 0.864 240 D CB 0.033 40.789 40.800 -0.073 0.000 0.928 240 D HN 0.323 nan 8.370 nan 0.000 0.469 241 H N -1.842 117.213 119.070 -0.024 0.000 2.505 241 H HA 0.437 4.993 4.556 -0.001 0.000 0.286 241 H C 1.334 176.644 175.328 -0.030 0.000 1.072 241 H CA 0.336 56.368 56.048 -0.026 0.000 1.141 241 H CB 0.698 30.447 29.762 -0.022 0.000 1.550 241 H HN 0.204 nan 8.280 nan 0.000 0.547 242 G N 0.646 109.488 108.800 0.070 0.000 2.175 242 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 242 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 242 G C 0.542 175.437 174.900 -0.009 0.000 0.982 242 G CA 0.076 45.182 45.100 0.011 0.000 0.641 242 G HN 0.428 nan 8.290 nan 0.000 0.527 243 K N 1.785 122.181 120.400 -0.006 0.000 2.511 243 K HA 0.271 4.591 4.320 -0.001 0.000 0.280 243 K C -1.860 174.693 176.600 -0.078 0.000 1.008 243 K CA -0.538 55.728 56.287 -0.035 0.000 1.050 243 K CB 0.500 32.977 32.500 -0.038 0.000 0.889 243 K HN 0.158 nan 8.250 nan 0.000 0.484 244 P HA 0.102 nan 4.420 nan 0.000 0.281 244 P C -1.177 176.006 177.300 -0.195 0.000 1.252 244 P CA -0.375 62.664 63.100 -0.102 0.000 0.778 244 P CB 1.189 32.855 31.700 -0.058 0.000 0.895 245 V N 4.116 123.868 119.914 -0.270 0.000 2.638 245 V HA 0.337 4.456 4.120 -0.001 0.000 0.306 245 V C 0.057 175.962 176.094 -0.314 0.000 1.052 245 V CA -0.681 61.288 62.300 -0.552 0.000 0.885 245 V CB 2.181 33.609 31.823 -0.658 0.000 0.999 245 V HN 0.416 nan 8.190 nan 0.000 0.424 246 K N 4.093 124.362 120.400 -0.218 0.000 2.334 246 K HA 0.361 4.680 4.320 -0.001 0.000 0.265 246 K C 0.074 176.752 176.600 0.130 0.000 1.039 246 K CA -0.309 55.981 56.287 0.005 0.000 0.920 246 K CB 0.484 33.034 32.500 0.084 0.000 1.160 246 K HN 0.642 nan 8.250 nan 0.000 0.451 247 N N 3.327 122.079 118.700 0.087 0.000 2.412 247 N HA -0.053 4.686 4.740 -0.001 0.000 0.258 247 N C 0.546 176.162 175.510 0.178 0.000 1.236 247 N CA 0.480 53.624 53.050 0.158 0.000 0.882 247 N CB 1.171 39.724 38.487 0.111 0.000 1.066 247 N HN 0.696 nan 8.380 nan 0.000 0.465 248 A N 4.649 127.604 122.820 0.224 0.000 2.121 248 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 248 A C 0.919 178.563 177.584 0.100 0.000 1.154 248 A CA 0.719 52.848 52.037 0.154 0.000 0.679 248 A CB -0.241 18.897 19.000 0.230 0.000 0.795 248 A HN 0.657 nan 8.150 nan 0.000 0.458 249 L N 0.192 121.510 121.223 0.157 0.000 2.343 249 L HA 0.297 4.637 4.340 -0.001 0.000 0.275 249 L C -0.680 176.265 176.870 0.124 0.000 1.056 249 L CA -0.752 54.192 54.840 0.174 0.000 0.804 249 L CB 1.126 43.334 42.059 0.248 0.000 1.203 249 L HN 0.088 nan 8.230 nan 0.000 0.440 250 D N 4.557 125.027 120.400 0.117 0.000 2.631 250 D HA 0.355 4.995 4.640 -0.001 0.000 0.227 250 D C -0.209 176.157 176.300 0.111 0.000 1.146 250 D CA 0.196 54.249 54.000 0.088 0.000 1.009 250 D CB 0.552 41.391 40.800 0.065 0.000 1.057 250 D HN 0.261 nan 8.370 nan 0.000 0.509 251 L N 0.274 121.558 121.223 0.102 0.000 2.313 251 L HA 0.345 4.685 4.340 -0.001 0.000 0.268 251 L C 1.670 178.570 176.870 0.050 0.000 1.010 251 L CA -0.823 54.068 54.840 0.085 0.000 0.814 251 L CB 2.233 44.317 42.059 0.041 0.000 1.304 251 L HN -0.094 nan 8.230 nan 0.000 0.441 252 K N 0.758 121.175 120.400 0.028 0.000 2.361 252 K HA 0.063 4.382 4.320 -0.001 0.000 0.196 252 K C 0.383 177.000 176.600 0.028 0.000 1.039 252 K CA 0.085 56.389 56.287 0.029 0.000 1.001 252 K CB 0.269 32.793 32.500 0.040 0.000 0.795 252 K HN 0.405 nan 8.250 nan 0.000 0.495 253 F N 2.955 122.828 119.950 -0.128 0.000 2.502 253 F HA 0.009 4.535 4.527 -0.001 0.000 0.371 253 F C -0.079 175.658 175.800 -0.105 0.000 1.083 253 F CA -0.703 57.220 58.000 -0.128 0.000 1.174 253 F CB 0.390 39.282 39.000 -0.179 0.000 1.096 253 F HN 0.012 nan 8.300 nan 0.000 0.545 254 D N 6.618 126.776 120.400 -0.403 0.000 2.316 254 D HA 0.068 4.707 4.640 -0.001 0.000 0.245 254 D C 1.101 177.203 176.300 -0.331 0.000 1.171 254 D CA -0.417 53.423 54.000 -0.266 0.000 0.856 254 D CB 0.914 41.586 40.800 -0.214 0.000 1.090 254 D HN 0.484 nan 8.370 nan 0.000 0.476 255 M N 2.348 121.901 119.600 -0.078 0.000 2.260 255 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 255 M C 1.556 177.812 176.300 -0.073 0.000 1.066 255 M CA 1.211 56.517 55.300 0.009 0.000 1.082 255 M CB -0.860 31.749 32.600 0.015 0.000 1.388 255 M HN 0.664 nan 8.290 nan 0.000 0.419 256 E N -0.015 120.111 120.200 -0.124 0.000 2.331 256 E HA -0.225 4.125 4.350 -0.001 0.000 0.199 256 E C 1.859 178.380 176.600 -0.131 0.000 1.008 256 E CA 0.814 57.147 56.400 -0.111 0.000 0.843 256 E CB 0.051 29.687 29.700 -0.108 0.000 0.761 256 E HN 0.596 nan 8.360 nan 0.000 0.507 257 Q N -0.334 119.329 119.800 -0.230 0.000 2.226 257 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 257 Q C 1.895 177.850 176.000 -0.075 0.000 0.975 257 Q CA 0.786 56.460 55.803 -0.216 0.000 0.866 257 Q CB 0.060 28.533 28.738 -0.442 0.000 0.915 257 Q HN 0.356 nan 8.270 nan 0.000 0.440 258 L N 0.593 121.803 121.223 -0.022 0.000 2.552 258 L HA -0.006 4.334 4.340 -0.001 0.000 0.227 258 L C 0.956 177.840 176.870 0.025 0.000 1.146 258 L CA 0.162 55.027 54.840 0.041 0.000 0.858 258 L CB -0.194 41.905 42.059 0.067 0.000 0.969 258 L HN 0.047 nan 8.230 nan 0.000 0.451 259 K N 1.577 121.978 120.400 0.001 0.000 2.484 259 K HA -0.115 4.205 4.320 -0.001 0.000 0.280 259 K C -0.021 176.593 176.600 0.024 0.000 1.013 259 K CA 0.336 56.632 56.287 0.015 0.000 1.029 259 K CB 0.215 32.711 32.500 -0.006 0.000 0.902 259 K HN 0.154 nan 8.250 nan 0.000 0.481 260 D N 2.015 122.449 120.400 0.056 0.000 2.837 260 D HA -0.159 4.480 4.640 -0.001 0.000 0.230 260 D C 0.199 176.505 176.300 0.010 0.000 1.152 260 D CA 1.437 55.463 54.000 0.044 0.000 0.736 260 D CB -1.155 39.654 40.800 0.015 0.000 1.084 260 D HN 0.647 nan 8.370 nan 0.000 0.429 261 S N -1.443 114.269 115.700 0.021 0.000 2.603 261 S HA 0.188 4.657 4.470 -0.001 0.000 0.232 261 S C 0.636 175.252 174.600 0.027 0.000 1.016 261 S CA -0.512 57.695 58.200 0.011 0.000 0.976 261 S CB 0.905 64.161 63.200 0.094 0.000 0.921 261 S HN 0.189 nan 8.310 nan 0.000 0.516 262 I N 3.205 123.790 120.570 0.024 0.000 2.342 262 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 262 I C -0.194 175.916 176.117 -0.011 0.000 1.010 262 I CA -0.467 60.846 61.300 0.023 0.000 1.308 262 I CB 0.923 38.925 38.000 0.003 0.000 1.400 262 I HN 0.145 nan 8.210 nan 0.000 0.488 263 D N 6.670 127.065 120.400 -0.009 0.000 2.402 263 D HA 0.111 4.750 4.640 -0.001 0.000 0.235 263 D C 1.206 177.496 176.300 -0.016 0.000 1.226 263 D CA -0.092 53.895 54.000 -0.022 0.000 0.918 263 D CB 0.612 41.393 40.800 -0.031 0.000 1.043 263 D HN 0.405 nan 8.370 nan 0.000 0.506 264 R N 2.135 122.617 120.500 -0.029 0.000 2.235 264 R HA -0.019 4.320 4.340 -0.001 0.000 0.213 264 R C 1.195 177.466 176.300 -0.047 0.000 1.059 264 R CA 0.680 56.748 56.100 -0.054 0.000 0.997 264 R CB 0.427 30.680 30.300 -0.079 0.000 0.884 264 R HN 0.483 nan 8.270 nan 0.000 0.462 265 E N 0.526 120.710 120.200 -0.027 0.000 2.447 265 E HA 0.007 4.357 4.350 -0.001 0.000 0.195 265 E C -0.012 176.586 176.600 -0.003 0.000 1.028 265 E CA 0.385 56.773 56.400 -0.020 0.000 0.876 265 E CB 0.413 30.105 29.700 -0.014 0.000 0.885 265 E HN 0.127 nan 8.360 nan 0.000 0.500 266 K N 1.503 121.908 120.400 0.009 0.000 2.457 266 K HA 0.354 4.674 4.320 -0.001 0.000 0.226 266 K C -0.721 175.936 176.600 0.095 0.000 1.114 266 K CA -0.043 56.272 56.287 0.046 0.000 1.089 266 K CB 0.592 33.105 32.500 0.023 0.000 1.739 266 K HN -0.027 nan 8.250 nan 0.000 0.473 267 I N 1.175 121.801 120.570 0.093 0.000 2.465 267 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 267 I C -0.495 175.759 176.117 0.228 0.000 1.014 267 I CA -0.819 60.557 61.300 0.126 0.000 1.093 267 I CB 2.068 40.048 38.000 -0.033 0.000 1.267 267 I HN 0.309 nan 8.210 nan 0.000 0.431 268 A N 4.920 127.928 122.820 0.313 0.000 2.469 268 A HA 0.839 5.159 4.320 -0.001 0.000 0.299 268 A C -1.540 176.227 177.584 0.305 0.000 1.098 268 A CA -0.675 51.548 52.037 0.310 0.000 0.737 268 A CB 2.176 21.318 19.000 0.237 0.000 1.312 268 A HN 0.454 nan 8.150 nan 0.000 0.414 269 V N 2.469 122.429 119.914 0.076 0.000 2.459 269 V HA 0.723 4.843 4.120 -0.001 0.000 0.295 269 V C -0.915 175.062 176.094 -0.195 0.000 1.029 269 V CA -0.542 61.642 62.300 -0.194 0.000 0.874 269 V CB 1.018 32.419 31.823 -0.702 0.000 0.985 269 V HN 0.688 nan 8.190 nan 0.000 0.438 270 I N 5.477 125.905 120.570 -0.236 0.000 2.689 270 I HA 0.893 5.063 4.170 -0.001 0.000 0.299 270 I C 0.265 175.926 176.117 -0.760 0.000 1.059 270 I CA -0.614 60.488 61.300 -0.329 0.000 1.055 270 I CB 2.364 40.312 38.000 -0.088 0.000 1.243 270 I HN 0.781 nan 8.210 nan 0.000 0.425 271 G N 2.087 110.423 108.800 -0.774 0.000 2.703 271 G HA2 0.303 4.263 3.960 -0.001 0.000 0.294 271 G HA3 0.303 4.263 3.960 -0.001 0.000 0.294 271 G C -2.219 172.326 174.900 -0.592 0.000 1.451 271 G CA -0.466 44.042 45.100 -0.987 0.000 0.869 271 G HN 0.711 nan 8.290 nan 0.000 0.516 272 H N 1.179 119.872 119.070 -0.628 0.000 2.476 272 H HA 0.551 5.107 4.556 -0.001 0.000 0.328 272 H C 0.941 176.191 175.328 -0.130 0.000 1.073 272 H CA 0.500 56.346 56.048 -0.337 0.000 1.229 272 H CB 1.652 31.313 29.762 -0.168 0.000 1.432 272 H HN 0.933 nan 8.280 nan 0.000 0.477 273 S N 3.658 119.139 115.700 -0.365 0.000 4.155 273 S HA -0.354 4.116 4.470 -0.001 0.000 0.576 273 S C 1.368 176.101 174.600 0.222 0.000 1.870 273 S CA 1.439 59.562 58.200 -0.128 0.000 4.248 273 S CB -1.725 61.263 63.200 -0.353 0.000 0.215 273 S HN 0.783 nan 8.310 nan 0.000 0.460 274 F N 2.183 122.234 119.950 0.169 0.000 2.126 274 F HA 0.013 4.540 4.527 -0.001 0.000 0.299 274 F C 2.436 178.204 175.800 -0.053 0.000 1.096 274 F CA 1.389 59.512 58.000 0.205 0.000 1.255 274 F CB -0.747 38.384 39.000 0.218 0.000 0.997 274 F HN 0.569 nan 8.300 nan 0.000 0.479 275 G N -0.628 108.200 108.800 0.048 0.000 2.470 275 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.220 275 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.220 275 G C 1.705 176.469 174.900 -0.227 0.000 1.121 275 G CA 0.750 45.723 45.100 -0.212 0.000 0.766 275 G HN 0.536 nan 8.290 nan 0.000 0.553 276 G N 0.919 109.642 108.800 -0.129 0.000 2.394 276 G HA2 0.130 4.090 3.960 -0.001 0.000 0.215 276 G HA3 0.130 4.090 3.960 -0.001 0.000 0.215 276 G C 2.030 176.885 174.900 -0.074 0.000 1.165 276 G CA 1.266 46.291 45.100 -0.126 0.000 0.784 276 G HN 0.548 nan 8.290 nan 0.000 0.535 277 A N 0.509 123.333 122.820 0.007 0.000 1.940 277 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 277 A C 2.506 180.035 177.584 -0.092 0.000 1.176 277 A CA 2.490 54.510 52.037 -0.027 0.000 0.631 277 A CB -0.944 18.056 19.000 0.000 0.000 0.814 277 A HN 0.294 nan 8.150 nan 0.000 0.446 278 T N -0.395 114.090 114.554 -0.116 0.000 2.746 278 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 278 T C 1.871 176.414 174.700 -0.261 0.000 1.039 278 T CA 1.387 63.354 62.100 -0.222 0.000 1.142 278 T CB -0.472 68.202 68.868 -0.324 0.000 0.866 278 T HN 0.159 nan 8.240 nan 0.000 0.444 279 V N 1.525 121.270 119.914 -0.282 0.000 2.250 279 V HA -0.227 3.892 4.120 -0.001 0.000 0.250 279 V C 2.367 178.300 176.094 -0.269 0.000 1.060 279 V CA 1.765 63.875 62.300 -0.316 0.000 1.030 279 V CB -0.623 31.011 31.823 -0.316 0.000 0.643 279 V HN 0.485 nan 8.190 nan 0.000 0.445 280 I N -0.639 119.800 120.570 -0.219 0.000 2.142 280 I HA -0.305 3.865 4.170 -0.001 0.000 0.240 280 I C 2.642 178.646 176.117 -0.189 0.000 1.078 280 I CA 1.948 63.133 61.300 -0.192 0.000 1.343 280 I CB -0.430 37.475 38.000 -0.159 0.000 1.046 280 I HN 0.332 nan 8.210 nan 0.000 0.405 281 Q N 0.728 120.413 119.800 -0.192 0.000 2.096 281 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 281 Q C 2.103 178.011 176.000 -0.153 0.000 0.982 281 Q CA 2.613 58.312 55.803 -0.173 0.000 0.850 281 Q CB -0.407 28.231 28.738 -0.168 0.000 0.901 281 Q HN 0.423 nan 8.270 nan 0.000 0.422 282 T N 0.829 115.266 114.554 -0.194 0.000 2.674 282 T HA -0.130 4.220 4.350 -0.001 0.000 0.265 282 T C 1.731 176.350 174.700 -0.134 0.000 1.039 282 T CA 1.464 63.441 62.100 -0.205 0.000 1.150 282 T CB -0.357 68.263 68.868 -0.414 0.000 0.864 282 T HN 0.231 nan 8.240 nan 0.000 0.427 283 L N 0.802 121.925 121.223 -0.167 0.000 2.042 283 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 283 L C 2.893 179.744 176.870 -0.031 0.000 1.076 283 L CA 1.210 56.009 54.840 -0.068 0.000 0.749 283 L CB -0.622 41.380 42.059 -0.094 0.000 0.893 283 L HN 0.279 nan 8.230 nan 0.000 0.432 284 S N -0.447 115.212 115.700 -0.068 0.000 2.382 284 S HA -0.202 4.268 4.470 -0.001 0.000 0.228 284 S C 1.734 176.318 174.600 -0.027 0.000 1.027 284 S CA 1.484 59.651 58.200 -0.055 0.000 0.991 284 S CB -0.095 63.053 63.200 -0.087 0.000 0.823 284 S HN 0.464 nan 8.310 nan 0.000 0.469 285 E N -0.262 119.926 120.200 -0.020 0.000 2.474 285 E HA 0.087 4.436 4.350 -0.001 0.000 0.194 285 E C -0.400 176.225 176.600 0.041 0.000 1.041 285 E CA 0.125 56.525 56.400 0.000 0.000 0.874 285 E CB 0.365 30.058 29.700 -0.012 0.000 0.914 285 E HN 0.267 nan 8.360 nan 0.000 0.498 286 D N 0.119 120.569 120.400 0.084 0.000 2.365 286 D HA 0.037 4.676 4.640 -0.001 0.000 0.235 286 D C 0.285 176.674 176.300 0.149 0.000 1.368 286 D CA -0.141 53.942 54.000 0.138 0.000 1.001 286 D CB 0.934 41.894 40.800 0.265 0.000 1.364 286 D HN -0.239 nan 8.370 nan 0.000 0.577 287 Q N 1.850 121.687 119.800 0.061 0.000 2.472 287 Q HA 0.062 4.401 4.340 -0.001 0.000 0.208 287 Q C 1.455 177.458 176.000 0.005 0.000 0.958 287 Q CA 0.435 56.262 55.803 0.040 0.000 0.932 287 Q CB 0.355 29.102 28.738 0.015 0.000 1.007 287 Q HN 0.498 nan 8.270 nan 0.000 0.508 288 R N -0.443 120.020 120.500 -0.062 0.000 2.120 288 R HA -0.046 4.294 4.340 -0.001 0.000 0.234 288 R C 0.234 176.404 176.300 -0.216 0.000 1.123 288 R CA 0.409 56.402 56.100 -0.179 0.000 0.975 288 R CB -0.102 30.014 30.300 -0.306 0.000 0.866 288 R HN 0.063 nan 8.270 nan 0.000 0.446 289 F N 0.992 120.940 119.950 -0.004 0.000 2.543 289 F HA 0.056 4.582 4.527 -0.000 0.000 0.375 289 F C 1.530 177.332 175.800 0.004 0.000 1.075 289 F CA 0.049 58.050 58.000 0.003 0.000 1.225 289 F CB 0.603 39.597 39.000 -0.010 0.000 1.099 289 F HN -0.284 nan 8.300 nan 0.000 0.561 290 R N 1.907 122.510 120.500 0.171 0.000 2.254 290 R HA 0.167 4.507 4.340 -0.001 0.000 0.195 290 R C -0.165 176.188 176.300 0.089 0.000 0.957 290 R CA 0.373 56.532 56.100 0.098 0.000 1.024 290 R CB -0.609 29.733 30.300 0.070 0.000 0.952 290 R HN 0.745 nan 8.270 nan 0.000 0.484 291 C N -3.964 115.412 119.300 0.128 0.000 3.312 291 C HA 0.861 5.320 4.460 -0.001 0.000 0.332 291 C C -0.135 174.924 174.990 0.115 0.000 1.340 291 C CA -0.973 58.110 59.018 0.108 0.000 1.265 291 C CB 1.515 29.323 27.740 0.115 0.000 1.563 291 C HN 0.296 nan 8.230 nan 0.000 0.471 292 G N 0.330 109.176 108.800 0.076 0.000 2.563 292 G HA2 0.795 4.754 3.960 -0.001 0.000 0.302 292 G HA3 0.795 4.754 3.960 -0.001 0.000 0.302 292 G C -1.568 173.278 174.900 -0.091 0.000 1.301 292 G CA -0.803 44.267 45.100 -0.050 0.000 0.965 292 G HN 0.997 nan 8.290 nan 0.000 0.480 293 I N 1.321 121.793 120.570 -0.164 0.000 2.439 293 I HA 0.466 4.636 4.170 -0.001 0.000 0.285 293 I C 0.214 176.126 176.117 -0.343 0.000 1.021 293 I CA -0.886 60.254 61.300 -0.266 0.000 1.091 293 I CB 2.079 39.980 38.000 -0.164 0.000 1.242 293 I HN 0.557 nan 8.210 nan 0.000 0.439 294 A N 8.111 130.680 122.820 -0.419 0.000 2.260 294 A HA 0.671 4.990 4.320 -0.001 0.000 0.312 294 A C -0.402 176.981 177.584 -0.335 0.000 1.321 294 A CA -0.400 51.430 52.037 -0.345 0.000 0.928 294 A CB 0.249 19.066 19.000 -0.306 0.000 1.158 294 A HN 0.731 nan 8.150 nan 0.000 0.542 295 L N 2.665 123.658 121.223 -0.382 0.000 2.268 295 L HA 0.236 4.575 4.340 -0.001 0.000 0.289 295 L C -0.092 176.479 176.870 -0.498 0.000 1.064 295 L CA -0.437 54.022 54.840 -0.635 0.000 0.824 295 L CB 0.324 41.960 42.059 -0.704 0.000 1.202 295 L HN 0.786 nan 8.230 nan 0.000 0.433 296 D N 2.972 123.145 120.400 -0.379 0.000 2.697 296 D HA -0.178 4.462 4.640 -0.001 0.000 0.235 296 D C 0.458 176.802 176.300 0.073 0.000 1.167 296 D CA 0.880 54.860 54.000 -0.034 0.000 0.656 296 D CB -0.063 40.760 40.800 0.039 0.000 1.025 296 D HN 0.686 nan 8.370 nan 0.000 0.419 297 A N 0.469 123.359 122.820 0.117 0.000 2.531 297 A HA 0.267 4.587 4.320 -0.001 0.000 0.236 297 A C 0.141 177.938 177.584 0.355 0.000 1.062 297 A CA 0.145 52.288 52.037 0.177 0.000 0.760 297 A CB 0.221 19.339 19.000 0.196 0.000 0.995 297 A HN 0.446 nan 8.150 nan 0.000 0.501 298 W N 4.379 125.765 121.300 0.143 0.000 2.291 298 W HA 0.511 5.170 4.660 -0.000 0.000 0.312 298 W C 0.119 176.709 176.519 0.117 0.000 1.061 298 W CA -1.245 56.214 57.345 0.190 0.000 1.296 298 W CB 0.933 30.496 29.460 0.171 0.000 1.223 298 W HN 0.611 nan 8.180 nan 0.000 0.421 299 M N 5.698 125.258 119.600 -0.066 0.000 2.509 299 M HA -0.013 4.466 4.480 -0.001 0.000 0.250 299 M C 1.603 177.732 176.300 -0.284 0.000 1.132 299 M CA 0.196 55.427 55.300 -0.115 0.000 1.080 299 M CB -1.277 31.343 32.600 0.033 0.000 1.408 299 M HN 0.611 nan 8.290 nan 0.000 0.484 300 F N 3.302 122.823 119.950 -0.716 0.000 2.115 300 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 300 F C -0.819 174.653 175.800 -0.546 0.000 1.092 300 F CA 2.032 59.671 58.000 -0.602 0.000 1.245 300 F CB -1.535 37.056 39.000 -0.680 0.000 0.995 300 F HN 0.137 nan 8.300 nan 0.000 0.481 301 P HA -0.082 nan 4.420 nan 0.000 0.225 301 P C 0.003 177.058 177.300 -0.409 0.000 1.148 301 P CA 0.939 63.690 63.100 -0.581 0.000 0.779 301 P CB -0.134 31.316 31.700 -0.417 0.000 0.780 302 L N -0.512 120.504 121.223 -0.346 0.000 2.426 302 L HA 0.299 4.639 4.340 -0.001 0.000 0.271 302 L C 1.401 178.139 176.870 -0.219 0.000 1.169 302 L CA -0.550 54.129 54.840 -0.269 0.000 0.836 302 L CB 0.038 41.902 42.059 -0.324 0.000 1.112 302 L HN -0.046 nan 8.230 nan 0.000 0.465 303 G N 0.491 109.179 108.800 -0.187 0.000 2.539 303 G HA2 0.074 4.033 3.960 -0.001 0.000 0.258 303 G HA3 0.074 4.033 3.960 -0.001 0.000 0.258 303 G C 0.397 175.291 174.900 -0.009 0.000 1.202 303 G CA -0.467 44.570 45.100 -0.106 0.000 0.851 303 G HN 0.752 nan 8.290 nan 0.000 0.556 304 D N 0.195 120.636 120.400 0.068 0.000 2.190 304 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 304 D C 2.379 178.781 176.300 0.170 0.000 0.992 304 D CA 1.419 55.530 54.000 0.185 0.000 0.854 304 D CB 0.111 40.956 40.800 0.076 0.000 0.936 304 D HN 0.713 nan 8.370 nan 0.000 0.462 305 E N 1.414 121.639 120.200 0.041 0.000 2.268 305 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 305 E C 2.071 178.656 176.600 -0.026 0.000 0.995 305 E CA 0.586 56.994 56.400 0.013 0.000 0.836 305 E CB -0.583 29.109 29.700 -0.012 0.000 0.763 305 E HN 0.186 nan 8.360 nan 0.000 0.491 306 V N 0.428 120.265 119.914 -0.128 0.000 2.427 306 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 306 V C 2.104 178.080 176.094 -0.196 0.000 1.051 306 V CA 1.623 63.789 62.300 -0.224 0.000 1.048 306 V CB -1.171 30.419 31.823 -0.388 0.000 0.666 306 V HN 0.087 nan 8.190 nan 0.000 0.456 307 Y N 1.939 122.231 120.300 -0.013 0.000 2.241 307 Y HA -0.204 4.345 4.550 -0.001 0.000 0.286 307 Y C 2.654 178.565 175.900 0.020 0.000 1.166 307 Y CA 1.593 59.699 58.100 0.010 0.000 1.203 307 Y CB -0.549 37.916 38.460 0.008 0.000 0.977 307 Y HN 0.446 nan 8.280 nan 0.000 0.529 308 S N -0.664 115.115 115.700 0.131 0.000 2.577 308 S HA 0.207 4.677 4.470 -0.001 0.000 0.219 308 S C 0.796 175.419 174.600 0.039 0.000 0.962 308 S CA -0.432 57.818 58.200 0.084 0.000 0.921 308 S CB -0.023 63.219 63.200 0.070 0.000 0.789 308 S HN 0.364 nan 8.310 nan 0.000 0.497 309 R N 1.036 121.542 120.500 0.011 0.000 2.776 309 R HA 0.454 4.794 4.340 -0.001 0.000 0.391 309 R C -1.076 175.210 176.300 -0.022 0.000 1.116 309 R CA -0.065 56.030 56.100 -0.008 0.000 1.056 309 R CB 0.218 30.505 30.300 -0.022 0.000 1.369 309 R HN 0.388 nan 8.270 nan 0.000 0.590 310 I N 1.837 122.399 120.570 -0.014 0.000 2.537 310 I HA 0.244 4.413 4.170 -0.001 0.000 0.276 310 I C -1.662 174.446 176.117 -0.016 0.000 1.063 310 I CA -1.958 59.326 61.300 -0.027 0.000 1.144 310 I CB 1.833 39.811 38.000 -0.037 0.000 1.252 310 I HN -0.115 nan 8.210 nan 0.000 0.480 311 P HA -0.049 nan 4.420 nan 0.000 0.222 311 P C 0.268 177.557 177.300 -0.019 0.000 1.153 311 P CA 0.844 63.939 63.100 -0.009 0.000 0.798 311 P CB 0.309 32.008 31.700 -0.002 0.000 0.796 312 Q N 0.966 120.753 119.800 -0.023 0.000 2.417 312 Q HA 0.253 4.592 4.340 -0.001 0.000 0.241 312 Q C -2.245 173.713 176.000 -0.069 0.000 1.008 312 Q CA -1.694 54.089 55.803 -0.032 0.000 0.901 312 Q CB -1.122 27.613 28.738 -0.006 0.000 1.259 312 Q HN 0.106 nan 8.270 nan 0.000 0.489 313 P HA -0.005 nan 4.420 nan 0.000 0.265 313 P C -1.360 175.943 177.300 0.006 0.000 1.193 313 P CA 0.000 62.985 63.100 -0.192 0.000 0.765 313 P CB 0.415 31.685 31.700 -0.716 0.000 0.823 314 L N 5.231 126.467 121.223 0.021 0.000 2.436 314 L HA 0.652 4.991 4.340 -0.001 0.000 0.268 314 L C -1.861 174.830 176.870 -0.299 0.000 0.974 314 L CA -0.770 53.965 54.840 -0.175 0.000 0.826 314 L CB 1.299 43.170 42.059 -0.313 0.000 1.291 314 L HN 0.125 nan 8.230 nan 0.000 0.406 315 F N 5.579 125.048 119.950 -0.802 0.000 2.460 315 F HA 0.582 5.108 4.527 -0.001 0.000 0.341 315 F C -1.409 174.021 175.800 -0.617 0.000 1.130 315 F CA -1.627 55.835 58.000 -0.897 0.000 0.962 315 F CB 1.048 39.055 39.000 -1.655 0.000 1.171 315 F HN 0.295 nan 8.300 nan 0.000 0.436 316 F N 6.896 126.777 119.950 -0.116 0.000 2.405 316 F HA 0.476 5.003 4.527 -0.001 0.000 0.355 316 F C 0.101 175.634 175.800 -0.445 0.000 1.121 316 F CA -0.503 57.360 58.000 -0.229 0.000 1.112 316 F CB 0.893 39.878 39.000 -0.025 0.000 1.126 316 F HN 0.193 nan 8.300 nan 0.000 0.481 317 I N 4.719 125.058 120.570 -0.384 0.000 2.382 317 I HA 0.286 4.455 4.170 -0.001 0.000 0.285 317 I C -0.677 175.380 176.117 -0.099 0.000 1.007 317 I CA -0.638 60.450 61.300 -0.354 0.000 1.142 317 I CB 0.809 38.529 38.000 -0.466 0.000 1.289 317 I HN 0.511 nan 8.210 nan 0.000 0.453 318 N N 3.766 122.510 118.700 0.074 0.000 2.430 318 N HA 0.390 5.129 4.740 -0.001 0.000 0.298 318 N C -0.313 175.391 175.510 0.323 0.000 1.130 318 N CA -0.531 52.632 53.050 0.188 0.000 0.894 318 N CB 1.983 40.556 38.487 0.144 0.000 1.209 318 N HN 0.577 nan 8.380 nan 0.000 0.503 319 S N -0.985 114.967 115.700 0.421 0.000 2.632 319 S HA 0.189 4.659 4.470 -0.001 0.000 0.271 319 S C 0.929 175.608 174.600 0.132 0.000 1.260 319 S CA -0.501 57.855 58.200 0.260 0.000 1.010 319 S CB 1.735 65.128 63.200 0.321 0.000 0.965 319 S HN 0.635 nan 8.310 nan 0.000 0.534 320 E N 0.334 120.485 120.200 -0.080 0.000 2.107 320 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 320 E C 0.522 177.156 176.600 0.057 0.000 0.982 320 E CA 1.136 57.458 56.400 -0.131 0.000 0.809 320 E CB -0.100 29.346 29.700 -0.423 0.000 0.756 320 E HN 0.872 nan 8.360 nan 0.000 0.459 321 Y N -1.628 118.761 120.300 0.148 0.000 2.478 321 Y HA 0.076 4.626 4.550 -0.000 0.000 0.261 321 Y C 1.437 177.446 175.900 0.181 0.000 1.127 321 Y CA -0.281 57.895 58.100 0.127 0.000 1.288 321 Y CB -0.296 38.215 38.460 0.085 0.000 1.084 321 Y HN 0.121 nan 8.280 nan 0.000 0.530 322 F N 0.700 120.783 119.950 0.221 0.000 2.335 322 F HA 0.095 4.622 4.527 -0.001 0.000 0.296 322 F C 1.033 176.947 175.800 0.190 0.000 1.091 322 F CA 0.477 58.570 58.000 0.155 0.000 1.399 322 F CB 0.050 39.132 39.000 0.136 0.000 1.067 322 F HN -0.182 nan 8.300 nan 0.000 0.520 323 Q N 1.191 121.070 119.800 0.132 0.000 2.340 323 Q HA 0.192 4.531 4.340 -0.001 0.000 0.249 323 Q C -1.175 174.835 176.000 0.016 0.000 0.957 323 Q CA -0.022 55.756 55.803 -0.042 0.000 0.882 323 Q CB 1.038 29.785 28.738 0.015 0.000 1.235 323 Q HN 0.517 nan 8.270 nan 0.000 0.439 324 Y N -2.166 118.034 120.300 -0.167 0.000 2.588 324 Y HA 0.418 4.968 4.550 -0.000 0.000 0.343 324 Y C -2.243 173.605 175.900 -0.087 0.000 1.065 324 Y CA -2.708 55.318 58.100 -0.122 0.000 1.038 324 Y CB 0.633 38.999 38.460 -0.156 0.000 1.297 324 Y HN 0.284 nan 8.280 nan 0.000 0.467 325 P HA -0.225 nan 4.420 nan 0.000 0.216 325 P C 1.487 178.740 177.300 -0.079 0.000 1.153 325 P CA 3.014 66.085 63.100 -0.047 0.000 0.858 325 P CB -0.051 31.647 31.700 -0.003 0.000 0.789 326 A N -0.718 122.113 122.820 0.018 0.000 1.978 326 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 326 A C 2.310 179.825 177.584 -0.115 0.000 1.170 326 A CA 1.864 53.916 52.037 0.025 0.000 0.636 326 A CB -1.457 17.673 19.000 0.216 0.000 0.810 326 A HN 0.225 nan 8.150 nan 0.000 0.448 327 N N -0.474 117.982 118.700 -0.407 0.000 2.278 327 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 327 N C 1.648 176.973 175.510 -0.307 0.000 1.023 327 N CA 0.959 53.737 53.050 -0.452 0.000 0.862 327 N CB -0.045 37.849 38.487 -0.988 0.000 1.003 327 N HN 0.276 nan 8.380 nan 0.000 0.431 328 I N 2.204 122.579 120.570 -0.325 0.000 2.248 328 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 328 I C 2.469 178.438 176.117 -0.247 0.000 1.107 328 I CA 0.900 62.042 61.300 -0.263 0.000 1.373 328 I CB -0.961 36.913 38.000 -0.210 0.000 1.055 328 I HN 0.270 nan 8.210 nan 0.000 0.418 329 I N 0.520 120.967 120.570 -0.205 0.000 2.394 329 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 329 I C 2.412 178.400 176.117 -0.216 0.000 1.136 329 I CA 1.253 62.439 61.300 -0.190 0.000 1.425 329 I CB -0.131 37.781 38.000 -0.147 0.000 1.079 329 I HN 0.089 nan 8.210 nan 0.000 0.425 330 K N 0.403 120.682 120.400 -0.202 0.000 2.097 330 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 330 K C 1.998 178.559 176.600 -0.064 0.000 1.050 330 K CA 1.485 57.654 56.287 -0.196 0.000 0.938 330 K CB -0.379 32.089 32.500 -0.052 0.000 0.718 330 K HN 0.421 nan 8.250 nan 0.000 0.442 331 M N 0.793 120.293 119.600 -0.167 0.000 2.117 331 M HA -0.150 4.330 4.480 -0.001 0.000 0.262 331 M C 1.976 178.173 176.300 -0.172 0.000 1.065 331 M CA 1.621 56.704 55.300 -0.362 0.000 1.114 331 M CB -0.320 31.755 32.600 -0.877 0.000 1.361 331 M HN 0.037 nan 8.290 nan 0.000 0.408 332 K N 0.171 120.428 120.400 -0.237 0.000 2.217 332 K HA -0.106 4.214 4.320 -0.001 0.000 0.202 332 K C 1.897 178.466 176.600 -0.053 0.000 1.051 332 K CA 0.874 57.002 56.287 -0.265 0.000 0.952 332 K CB -0.106 32.177 32.500 -0.362 0.000 0.736 332 K HN 0.210 nan 8.250 nan 0.000 0.453 333 K N 0.552 120.902 120.400 -0.083 0.000 2.281 333 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 333 K C 1.791 178.497 176.600 0.178 0.000 1.046 333 K CA 1.039 57.277 56.287 -0.081 0.000 0.938 333 K CB -0.030 32.175 32.500 -0.492 0.000 0.737 333 K HN 0.157 nan 8.250 nan 0.000 0.458 334 C N -0.087 119.425 119.300 0.354 0.000 2.468 334 C HA 0.028 4.488 4.460 -0.001 0.000 0.277 334 C C 0.742 175.934 174.990 0.336 0.000 1.400 334 C CA -0.573 58.688 59.018 0.406 0.000 1.770 334 C CB -0.759 27.281 27.740 0.500 0.000 1.905 334 C HN 0.254 nan 8.230 nan 0.000 0.519 335 Y N 1.183 121.565 120.300 0.136 0.000 2.379 335 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 335 Y C 0.718 176.662 175.900 0.075 0.000 1.238 335 Y CA 0.555 58.719 58.100 0.108 0.000 1.405 335 Y CB 0.372 38.879 38.460 0.079 0.000 1.310 335 Y HN 0.078 nan 8.280 nan 0.000 0.569 336 S N 1.740 117.558 115.700 0.196 0.000 2.560 336 S HA 0.325 4.795 4.470 -0.001 0.000 0.283 336 S C -2.369 172.288 174.600 0.095 0.000 1.141 336 S CA -1.157 57.116 58.200 0.121 0.000 0.902 336 S CB 1.256 64.507 63.200 0.084 0.000 1.104 336 S HN 0.280 nan 8.310 nan 0.000 0.454 337 P HA -0.068 nan 4.420 nan 0.000 0.219 337 P C 0.715 178.045 177.300 0.049 0.000 1.146 337 P CA 1.078 64.220 63.100 0.069 0.000 0.808 337 P CB -0.067 31.666 31.700 0.056 0.000 0.779 338 D N -1.216 119.208 120.400 0.040 0.000 2.363 338 D HA -0.035 4.605 4.640 -0.001 0.000 0.226 338 D C 0.332 176.643 176.300 0.019 0.000 1.020 338 D CA 0.644 54.661 54.000 0.028 0.000 0.892 338 D CB -0.169 40.646 40.800 0.025 0.000 0.900 338 D HN 0.179 nan 8.370 nan 0.000 0.531 339 K N 0.104 120.513 120.400 0.016 0.000 2.375 339 K HA 0.360 4.680 4.320 -0.001 0.000 0.249 339 K C -0.677 175.904 176.600 -0.031 0.000 0.942 339 K CA -0.721 55.561 56.287 -0.009 0.000 0.806 339 K CB 2.282 34.776 32.500 -0.011 0.000 1.227 339 K HN -0.113 nan 8.250 nan 0.000 0.430 340 E N 2.068 122.238 120.200 -0.050 0.000 2.194 340 E HA 0.269 4.618 4.350 -0.001 0.000 0.284 340 E C -0.896 175.643 176.600 -0.102 0.000 1.035 340 E CA -0.410 55.958 56.400 -0.053 0.000 0.836 340 E CB 1.024 30.697 29.700 -0.046 0.000 1.070 340 E HN 0.130 nan 8.360 nan 0.000 0.401 341 R N 2.230 122.647 120.500 -0.139 0.000 2.604 341 R HA 0.428 4.767 4.340 -0.001 0.000 0.281 341 R C -0.869 175.394 176.300 -0.062 0.000 1.020 341 R CA -0.722 55.221 56.100 -0.262 0.000 0.899 341 R CB 1.416 31.150 30.300 -0.944 0.000 1.205 341 R HN 0.214 nan 8.270 nan 0.000 0.450 342 K N 2.164 122.629 120.400 0.108 0.000 2.444 342 K HA 0.592 4.912 4.320 -0.001 0.000 0.252 342 K C -1.129 175.801 176.600 0.549 0.000 0.993 342 K CA -0.805 55.648 56.287 0.276 0.000 0.847 342 K CB 2.818 35.355 32.500 0.063 0.000 1.340 342 K HN 0.586 nan 8.250 nan 0.000 0.446 343 M N 2.672 122.586 119.600 0.523 0.000 2.365 343 M HA 0.499 4.978 4.480 -0.001 0.000 0.287 343 M C -1.784 174.716 176.300 0.333 0.000 1.154 343 M CA -0.709 54.859 55.300 0.447 0.000 0.941 343 M CB 1.866 34.676 32.600 0.350 0.000 1.704 343 M HN 0.698 nan 8.290 nan 0.000 0.479 344 I N -0.173 120.538 120.570 0.236 0.000 2.865 344 I HA 0.759 4.928 4.170 -0.001 0.000 0.302 344 I C -1.337 174.836 176.117 0.094 0.000 1.140 344 I CA -0.535 60.865 61.300 0.166 0.000 1.021 344 I CB 2.757 40.880 38.000 0.204 0.000 1.233 344 I HN 0.552 nan 8.210 nan 0.000 0.427 345 T N 5.160 119.763 114.554 0.083 0.000 2.824 345 T HA 0.580 4.930 4.350 -0.001 0.000 0.282 345 T C -0.229 174.495 174.700 0.039 0.000 0.993 345 T CA -0.316 61.824 62.100 0.066 0.000 0.967 345 T CB 1.542 70.441 68.868 0.051 0.000 0.960 345 T HN 0.411 nan 8.240 nan 0.000 0.441 346 I N 3.489 124.074 120.570 0.024 0.000 2.337 346 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 346 I C 0.906 176.962 176.117 -0.101 0.000 1.046 346 I CA -0.596 60.681 61.300 -0.037 0.000 1.324 346 I CB 0.513 38.464 38.000 -0.082 0.000 1.409 346 I HN 0.347 nan 8.210 nan 0.000 0.494 347 R N 4.961 125.411 120.500 -0.083 0.000 2.538 347 R HA 0.190 4.529 4.340 -0.001 0.000 0.282 347 R C 1.156 177.353 176.300 -0.171 0.000 1.009 347 R CA 0.706 56.742 56.100 -0.106 0.000 1.063 347 R CB 0.109 30.386 30.300 -0.039 0.000 0.945 347 R HN 1.037 nan 8.270 nan 0.000 0.414 348 G N 1.572 110.185 108.800 -0.311 0.000 2.159 348 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.256 348 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.256 348 G C 0.065 174.728 174.900 -0.394 0.000 0.977 348 G CA 0.377 45.301 45.100 -0.294 0.000 0.652 348 G HN 0.706 nan 8.290 nan 0.000 0.531 349 S N -0.762 114.635 115.700 -0.504 0.000 2.617 349 S HA 0.857 5.326 4.470 -0.001 0.000 0.283 349 S C 0.408 174.862 174.600 -0.243 0.000 1.189 349 S CA -0.118 57.890 58.200 -0.320 0.000 1.036 349 S CB 2.705 65.732 63.200 -0.289 0.000 1.014 349 S HN 1.714 nan 8.310 nan 0.000 0.522 350 V N -0.655 119.228 119.914 -0.052 0.000 3.193 350 V HA 0.510 4.629 4.120 -0.001 0.000 0.320 350 V C 1.450 177.654 176.094 0.183 0.000 1.112 350 V CA -0.627 61.758 62.300 0.141 0.000 1.026 350 V CB 0.403 32.305 31.823 0.132 0.000 1.128 350 V HN 1.014 nan 8.190 nan 0.000 0.452 351 H N 0.564 119.737 119.070 0.171 0.000 2.319 351 H HA -0.118 4.438 4.556 -0.001 0.000 0.297 351 H C 1.994 177.460 175.328 0.229 0.000 1.097 351 H CA 2.802 58.953 56.048 0.171 0.000 1.285 351 H CB 0.087 29.855 29.762 0.009 0.000 1.368 351 H HN 0.704 nan 8.280 nan 0.000 0.495 352 Q N 0.224 120.095 119.800 0.117 0.000 2.488 352 Q HA -0.058 4.281 4.340 -0.001 0.000 0.211 352 Q C 1.621 177.508 176.000 -0.188 0.000 0.967 352 Q CA 0.605 56.392 55.803 -0.026 0.000 0.926 352 Q CB -0.424 28.317 28.738 0.006 0.000 0.992 352 Q HN 0.635 nan 8.270 nan 0.000 0.506 353 N N -0.464 118.074 118.700 -0.269 0.000 2.348 353 N HA -0.126 4.614 4.740 -0.001 0.000 0.185 353 N C 0.701 175.869 175.510 -0.571 0.000 1.019 353 N CA 0.786 53.542 53.050 -0.490 0.000 0.880 353 N CB -0.052 38.087 38.487 -0.580 0.000 0.965 353 N HN 0.174 nan 8.380 nan 0.000 0.437 354 F N 0.063 119.826 119.950 -0.312 0.000 2.743 354 F HA 0.326 4.852 4.527 -0.000 0.000 0.297 354 F C 1.138 176.767 175.800 -0.286 0.000 1.131 354 F CA -0.260 57.544 58.000 -0.327 0.000 1.426 354 F CB 0.003 38.711 39.000 -0.486 0.000 1.116 354 F HN -0.091 nan 8.300 nan 0.000 0.583 355 A N -0.322 122.347 122.820 -0.252 0.000 2.299 355 A HA 0.389 4.709 4.320 -0.001 0.000 0.332 355 A C 0.668 178.077 177.584 -0.292 0.000 1.131 355 A CA -0.547 51.241 52.037 -0.415 0.000 0.844 355 A CB 0.462 19.182 19.000 -0.465 0.000 1.251 355 A HN 0.041 nan 8.150 nan 0.000 0.486 356 D N 0.087 120.330 120.400 -0.261 0.000 2.310 356 D HA -0.065 4.575 4.640 -0.001 0.000 0.212 356 D C 0.873 177.056 176.300 -0.195 0.000 0.965 356 D CA 1.216 55.151 54.000 -0.109 0.000 0.879 356 D CB -0.159 40.641 40.800 -0.000 0.000 0.921 356 D HN 0.526 nan 8.370 nan 0.000 0.510 357 F N 0.487 120.397 119.950 -0.066 0.000 2.604 357 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 357 F C 2.458 178.140 175.800 -0.196 0.000 1.131 357 F CA 0.635 58.592 58.000 -0.072 0.000 1.457 357 F CB -0.276 38.697 39.000 -0.046 0.000 1.095 357 F HN -0.125 nan 8.300 nan 0.000 0.574 358 T N -1.023 113.388 114.554 -0.237 0.000 3.051 358 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 358 T C 1.115 175.443 174.700 -0.620 0.000 1.127 358 T CA 1.166 62.985 62.100 -0.468 0.000 1.107 358 T CB -0.396 68.056 68.868 -0.694 0.000 0.898 358 T HN 0.144 nan 8.240 nan 0.000 0.517 359 F N -0.408 119.439 119.950 -0.172 0.000 2.661 359 F HA 0.556 5.083 4.527 -0.001 0.000 0.306 359 F C 1.787 177.457 175.800 -0.218 0.000 1.094 359 F CA -0.540 57.330 58.000 -0.217 0.000 1.254 359 F CB -0.131 38.679 39.000 -0.316 0.000 1.040 359 F HN 0.116 nan 8.300 nan 0.000 0.562 360 A N -0.359 122.431 122.820 -0.049 0.000 2.178 360 A HA 0.271 4.591 4.320 -0.001 0.000 0.211 360 A C 1.163 178.891 177.584 0.241 0.000 1.157 360 A CA 1.242 53.269 52.037 -0.017 0.000 0.780 360 A CB -0.455 18.471 19.000 -0.124 0.000 0.828 360 A HN 0.272 nan 8.150 nan 0.000 0.476 361 T N -4.949 109.711 114.554 0.178 0.000 2.754 361 T HA 0.597 4.947 4.350 -0.001 0.000 0.296 361 T C 0.363 175.129 174.700 0.111 0.000 1.205 361 T CA -0.113 62.099 62.100 0.187 0.000 1.009 361 T CB 0.945 69.936 68.868 0.205 0.000 1.368 361 T HN 0.613 nan 8.240 nan 0.000 0.509 362 G N -0.140 108.717 108.800 0.095 0.000 2.599 362 G HA2 0.374 4.334 3.960 -0.001 0.000 0.264 362 G HA3 0.374 4.334 3.960 -0.001 0.000 0.264 362 G C 0.585 175.524 174.900 0.064 0.000 1.200 362 G CA -0.742 44.398 45.100 0.067 0.000 0.896 362 G HN 0.872 nan 8.290 nan 0.000 0.536 363 K N -0.147 120.284 120.400 0.053 0.000 2.103 363 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 363 K C 2.289 178.938 176.600 0.081 0.000 1.048 363 K CA 1.062 57.385 56.287 0.059 0.000 0.930 363 K CB -0.177 32.344 32.500 0.036 0.000 0.716 363 K HN 0.391 nan 8.250 nan 0.000 0.444 364 I N 0.942 121.548 120.570 0.060 0.000 2.206 364 I HA -0.222 3.947 4.170 -0.001 0.000 0.239 364 I C 2.197 178.361 176.117 0.079 0.000 1.078 364 I CA 0.915 62.249 61.300 0.056 0.000 1.367 364 I CB -0.241 37.776 38.000 0.029 0.000 1.078 364 I HN 0.040 nan 8.210 nan 0.000 0.413 365 I N 0.734 121.347 120.570 0.071 0.000 2.127 365 I HA -0.264 3.906 4.170 -0.001 0.000 0.241 365 I C 2.617 178.784 176.117 0.084 0.000 1.075 365 I CA 2.062 63.406 61.300 0.075 0.000 1.334 365 I CB -1.824 36.225 38.000 0.083 0.000 1.040 365 I HN 0.356 nan 8.210 nan 0.000 0.405 366 G N -0.185 108.669 108.800 0.090 0.000 2.418 366 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 366 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 366 G C 1.669 176.608 174.900 0.065 0.000 1.158 366 G CA 0.698 45.841 45.100 0.071 0.000 0.771 366 G HN 0.425 nan 8.290 nan 0.000 0.545 367 H N 0.135 119.215 119.070 0.016 0.000 2.423 367 H HA 0.130 4.686 4.556 -0.001 0.000 0.297 367 H C 2.502 177.838 175.328 0.013 0.000 1.075 367 H CA 1.238 57.296 56.048 0.016 0.000 1.342 367 H CB 0.033 29.803 29.762 0.015 0.000 1.395 367 H HN 0.318 nan 8.280 nan 0.000 0.530 368 M N -0.074 119.605 119.600 0.132 0.000 2.288 368 M HA -0.053 4.427 4.480 -0.001 0.000 0.266 368 M C 1.879 178.188 176.300 0.016 0.000 1.072 368 M CA 0.832 56.178 55.300 0.076 0.000 1.132 368 M CB 0.233 32.872 32.600 0.065 0.000 1.386 368 M HN 0.139 nan 8.290 nan 0.000 0.432 369 L N -0.045 121.185 121.223 0.011 0.000 2.591 369 L HA 0.057 4.397 4.340 -0.001 0.000 0.228 369 L C 0.366 177.222 176.870 -0.024 0.000 1.133 369 L CA -0.019 54.818 54.840 -0.006 0.000 0.880 369 L CB -0.333 41.732 42.059 0.011 0.000 1.033 369 L HN 0.265 nan 8.230 nan 0.000 0.450 370 K N 0.176 120.544 120.400 -0.053 0.000 3.035 370 K HA -0.208 4.111 4.320 -0.001 0.000 0.262 370 K C 0.820 177.400 176.600 -0.034 0.000 1.024 370 K CA 0.475 56.719 56.287 -0.072 0.000 0.748 370 K CB -1.839 30.641 32.500 -0.034 0.000 1.247 370 K HN 0.417 nan 8.250 nan 0.000 0.482 371 L N -0.685 120.518 121.223 -0.034 0.000 2.446 371 L HA 0.051 4.390 4.340 -0.001 0.000 0.219 371 L C 0.854 177.676 176.870 -0.081 0.000 1.116 371 L CA 0.787 55.610 54.840 -0.027 0.000 0.844 371 L CB 0.077 42.145 42.059 0.014 0.000 0.970 371 L HN 0.153 nan 8.230 nan 0.000 0.457 372 K N -0.887 119.463 120.400 -0.084 0.000 2.443 372 K HA 0.596 4.916 4.320 -0.001 0.000 0.251 372 K C -0.295 176.239 176.600 -0.110 0.000 0.972 372 K CA -0.529 55.705 56.287 -0.088 0.000 0.833 372 K CB 2.462 34.950 32.500 -0.021 0.000 1.317 372 K HN -0.072 nan 8.250 nan 0.000 0.441 373 G N -0.258 108.522 108.800 -0.034 0.000 3.209 373 G HA2 0.136 4.095 3.960 -0.001 0.000 0.236 373 G HA3 0.136 4.095 3.960 -0.001 0.000 0.236 373 G C -0.256 174.779 174.900 0.225 0.000 1.329 373 G CA -0.342 44.784 45.100 0.044 0.000 1.015 373 G HN 0.530 nan 8.290 nan 0.000 0.571 374 D N -0.661 119.909 120.400 0.283 0.000 2.277 374 D HA 0.009 4.649 4.640 -0.001 0.000 0.208 374 D C 1.040 177.401 176.300 0.102 0.000 0.962 374 D CA 0.292 54.435 54.000 0.239 0.000 0.865 374 D CB 0.501 41.462 40.800 0.270 0.000 0.939 374 D HN 0.171 nan 8.370 nan 0.000 0.510 375 I N 0.921 121.514 120.570 0.037 0.000 2.612 375 I HA 0.022 4.192 4.170 -0.001 0.000 0.295 375 I C 0.074 176.181 176.117 -0.016 0.000 1.011 375 I CA -0.651 60.643 61.300 -0.011 0.000 1.326 375 I CB 1.305 39.265 38.000 -0.066 0.000 1.427 375 I HN -0.267 nan 8.210 nan 0.000 0.537 376 D N 3.363 123.753 120.400 -0.016 0.000 2.455 376 D HA -0.004 4.636 4.640 -0.001 0.000 0.241 376 D C 0.827 177.100 176.300 -0.045 0.000 1.138 376 D CA 0.385 54.376 54.000 -0.014 0.000 0.877 376 D CB 1.148 41.946 40.800 -0.002 0.000 1.187 376 D HN 0.511 nan 8.370 nan 0.000 0.451 377 S N 2.729 118.394 115.700 -0.058 0.000 2.383 377 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 377 S C 1.587 176.212 174.600 0.042 0.000 1.026 377 S CA 0.474 58.588 58.200 -0.144 0.000 0.981 377 S CB -0.186 62.801 63.200 -0.354 0.000 0.818 377 S HN 0.567 nan 8.310 nan 0.000 0.472 378 N N 1.265 120.066 118.700 0.168 0.000 2.166 378 N HA -0.060 4.680 4.740 -0.001 0.000 0.186 378 N C 1.776 177.298 175.510 0.020 0.000 1.019 378 N CA 1.048 54.181 53.050 0.138 0.000 0.856 378 N CB -0.393 38.132 38.487 0.064 0.000 0.993 378 N HN 0.221 nan 8.380 nan 0.000 0.426 379 V N 1.912 121.819 119.914 -0.012 0.000 2.295 379 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 379 V C 2.560 178.608 176.094 -0.078 0.000 1.049 379 V CA 1.853 64.126 62.300 -0.044 0.000 1.024 379 V CB -0.950 30.852 31.823 -0.035 0.000 0.648 379 V HN 0.268 nan 8.190 nan 0.000 0.447 380 A N -0.139 122.616 122.820 -0.107 0.000 1.865 380 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 380 A C 2.167 179.638 177.584 -0.187 0.000 1.191 380 A CA 2.231 54.162 52.037 -0.178 0.000 0.623 380 A CB -0.653 18.189 19.000 -0.262 0.000 0.826 380 A HN 0.420 nan 8.150 nan 0.000 0.444 381 I N 0.436 120.923 120.570 -0.140 0.000 2.286 381 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 381 I C 1.893 177.952 176.117 -0.096 0.000 1.115 381 I CA 1.985 63.231 61.300 -0.089 0.000 1.392 381 I CB -0.455 37.577 38.000 0.054 0.000 1.065 381 I HN 0.506 nan 8.210 nan 0.000 0.418 382 D N -0.353 119.986 120.400 -0.102 0.000 2.117 382 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 382 D C 2.261 178.443 176.300 -0.197 0.000 0.987 382 D CA 1.373 55.281 54.000 -0.153 0.000 0.829 382 D CB -0.095 40.626 40.800 -0.132 0.000 0.961 382 D HN 0.370 nan 8.370 nan 0.000 0.460 383 L N -0.284 120.850 121.223 -0.148 0.000 2.056 383 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 383 L C 2.588 179.398 176.870 -0.100 0.000 1.078 383 L CA 1.155 55.918 54.840 -0.128 0.000 0.749 383 L CB -0.539 41.472 42.059 -0.079 0.000 0.901 383 L HN 0.098 nan 8.230 nan 0.000 0.433 384 S N -0.090 115.564 115.700 -0.077 0.000 2.368 384 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 384 S C 1.835 176.398 174.600 -0.061 0.000 1.030 384 S CA 1.501 59.693 58.200 -0.014 0.000 0.999 384 S CB -0.190 63.066 63.200 0.092 0.000 0.844 384 S HN 0.431 nan 8.310 nan 0.000 0.459 385 N N 1.441 120.064 118.700 -0.129 0.000 2.084 385 N HA -0.038 4.701 4.740 -0.001 0.000 0.190 385 N C 1.711 177.036 175.510 -0.307 0.000 1.030 385 N CA 1.162 54.088 53.050 -0.207 0.000 0.849 385 N CB -0.406 37.944 38.487 -0.227 0.000 1.012 385 N HN 0.500 nan 8.380 nan 0.000 0.423 386 K N 0.868 121.007 120.400 -0.436 0.000 2.032 386 K HA -0.033 4.286 4.320 -0.001 0.000 0.209 386 K C 2.104 178.637 176.600 -0.111 0.000 1.048 386 K CA 1.408 57.324 56.287 -0.619 0.000 0.927 386 K CB -0.180 31.654 32.500 -1.110 0.000 0.712 386 K HN 0.141 nan 8.250 nan 0.000 0.441 387 A N 1.101 123.930 122.820 0.014 0.000 1.902 387 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 387 A C 2.238 180.046 177.584 0.373 0.000 1.181 387 A CA 1.884 54.080 52.037 0.266 0.000 0.623 387 A CB -0.585 18.613 19.000 0.331 0.000 0.818 387 A HN 0.194 nan 8.150 nan 0.000 0.443 388 S N 0.157 115.988 115.700 0.217 0.000 2.353 388 S HA -0.170 4.299 4.470 -0.001 0.000 0.222 388 S C 1.841 176.539 174.600 0.162 0.000 1.035 388 S CA 1.630 59.951 58.200 0.201 0.000 1.025 388 S CB -0.606 62.598 63.200 0.006 0.000 0.902 388 S HN 0.497 nan 8.310 nan 0.000 0.440 389 L N 1.284 122.496 121.223 -0.018 0.000 2.013 389 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 389 L C 2.806 179.850 176.870 0.290 0.000 1.073 389 L CA 1.412 56.208 54.840 -0.072 0.000 0.753 389 L CB -0.764 40.975 42.059 -0.533 0.000 0.890 389 L HN 0.350 nan 8.230 nan 0.000 0.432 390 A N -0.564 122.478 122.820 0.370 0.000 1.908 390 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 390 A C 2.181 179.930 177.584 0.274 0.000 1.181 390 A CA 1.797 54.055 52.037 0.367 0.000 0.627 390 A CB -0.815 18.404 19.000 0.365 0.000 0.818 390 A HN 0.421 nan 8.150 nan 0.000 0.445 391 F N 0.264 120.294 119.950 0.133 0.000 2.163 391 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 391 F C 1.902 177.823 175.800 0.201 0.000 1.094 391 F CA 1.323 59.380 58.000 0.095 0.000 1.290 391 F CB -0.145 38.855 39.000 -0.000 0.000 1.017 391 F HN 0.120 nan 8.300 nan 0.000 0.483 392 L N 0.078 121.528 121.223 0.379 0.000 2.046 392 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 392 L C 2.578 179.591 176.870 0.240 0.000 1.077 392 L CA 1.855 56.882 54.840 0.312 0.000 0.747 392 L CB -0.988 41.284 42.059 0.356 0.000 0.896 392 L HN 0.259 nan 8.230 nan 0.000 0.432 393 Q N 0.770 120.745 119.800 0.292 0.000 2.030 393 Q HA -0.302 4.038 4.340 -0.001 0.000 0.204 393 Q C 2.261 178.233 176.000 -0.046 0.000 0.986 393 Q CA 2.137 58.039 55.803 0.166 0.000 0.843 393 Q CB -0.043 28.828 28.738 0.221 0.000 0.904 393 Q HN 0.293 nan 8.270 nan 0.000 0.420 394 K N -1.052 119.256 120.400 -0.154 0.000 2.063 394 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 394 K C 1.706 177.964 176.600 -0.570 0.000 1.048 394 K CA 1.761 57.795 56.287 -0.422 0.000 0.928 394 K CB -0.006 32.128 32.500 -0.611 0.000 0.713 394 K HN 0.462 nan 8.250 nan 0.000 0.442 395 H N -1.050 117.858 119.070 -0.269 0.000 2.648 395 H HA 0.116 4.672 4.556 -0.001 0.000 0.265 395 H C 1.281 176.539 175.328 -0.117 0.000 0.961 395 H CA 0.465 56.358 56.048 -0.257 0.000 1.185 395 H CB 0.612 30.101 29.762 -0.456 0.000 1.449 395 H HN 0.169 nan 8.280 nan 0.000 0.523 396 L N -0.440 120.796 121.223 0.021 0.000 2.640 396 L HA 0.260 4.599 4.340 -0.001 0.000 0.230 396 L C 0.979 177.824 176.870 -0.040 0.000 1.123 396 L CA 0.281 55.141 54.840 0.034 0.000 0.900 396 L CB 0.503 42.629 42.059 0.111 0.000 1.146 396 L HN 0.222 nan 8.230 nan 0.000 0.484 397 G N 1.696 110.436 108.800 -0.099 0.000 2.272 397 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.280 397 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.280 397 G C -0.031 174.682 174.900 -0.312 0.000 1.067 397 G CA -0.142 44.845 45.100 -0.189 0.000 0.902 397 G HN 0.219 nan 8.290 nan 0.000 0.500 398 L N 0.460 121.553 121.223 -0.216 0.000 2.417 398 L HA 0.378 4.717 4.340 -0.001 0.000 0.268 398 L C 0.747 177.396 176.870 -0.368 0.000 1.158 398 L CA -0.882 53.813 54.840 -0.242 0.000 0.819 398 L CB 0.655 42.685 42.059 -0.048 0.000 1.112 398 L HN 0.198 nan 8.230 nan 0.000 0.458 399 H N 3.969 122.977 119.070 -0.104 0.000 2.788 399 H HA 0.407 4.962 4.556 -0.001 0.000 0.254 399 H C -0.463 174.750 175.328 -0.192 0.000 1.541 399 H CA -0.176 55.798 56.048 -0.123 0.000 1.295 399 H CB 0.079 29.791 29.762 -0.084 0.000 1.592 399 H HN 0.472 nan 8.280 nan 0.000 0.545 400 K N 0.830 121.086 120.400 -0.240 0.000 2.250 400 K HA 0.129 4.449 4.320 -0.001 0.000 0.261 400 K C -0.086 176.263 176.600 -0.417 0.000 1.047 400 K CA -0.678 55.325 56.287 -0.474 0.000 0.884 400 K CB 1.236 33.019 32.500 -1.194 0.000 1.476 400 K HN 0.278 nan 8.250 nan 0.000 0.445 401 D N -0.474 119.652 120.400 -0.456 0.000 2.559 401 D HA 0.111 4.751 4.640 -0.001 0.000 0.234 401 D C 0.596 176.736 176.300 -0.267 0.000 1.226 401 D CA -0.193 53.640 54.000 -0.278 0.000 0.830 401 D CB -0.200 40.488 40.800 -0.188 0.000 1.028 401 D HN 0.173 nan 8.370 nan 0.000 0.492 402 F N 1.962 121.817 119.950 -0.158 0.000 2.408 402 F HA -0.054 4.473 4.527 -0.001 0.000 0.300 402 F C 1.866 177.577 175.800 -0.149 0.000 1.090 402 F CA 0.300 58.205 58.000 -0.159 0.000 1.427 402 F CB -0.762 38.347 39.000 0.182 0.000 1.070 402 F HN 0.118 nan 8.300 nan 0.000 0.549 403 D N 1.119 121.526 120.400 0.012 0.000 2.384 403 D HA -0.235 4.405 4.640 -0.001 0.000 0.222 403 D C 1.557 177.795 176.300 -0.104 0.000 0.976 403 D CA 0.889 54.877 54.000 -0.021 0.000 0.915 403 D CB -0.808 39.966 40.800 -0.043 0.000 0.896 403 D HN 0.573 nan 8.370 nan 0.000 0.523 404 Q N -0.638 118.984 119.800 -0.296 0.000 2.364 404 Q HA -0.112 4.228 4.340 -0.001 0.000 0.207 404 Q C 0.820 176.655 176.000 -0.274 0.000 0.970 404 Q CA 0.709 56.294 55.803 -0.364 0.000 0.888 404 Q CB -0.457 27.937 28.738 -0.573 0.000 0.951 404 Q HN 0.342 nan 8.270 nan 0.000 0.469 405 W N 1.204 122.571 121.300 0.112 0.000 3.223 405 W HA 0.221 4.881 4.660 -0.001 0.000 0.389 405 W C 0.156 176.732 176.519 0.095 0.000 1.118 405 W CA -0.915 56.489 57.345 0.099 0.000 1.902 405 W CB 0.147 29.666 29.460 0.097 0.000 1.094 405 W HN 0.213 nan 8.180 nan 0.000 0.666 406 D N 0.526 121.047 120.400 0.201 0.000 2.182 406 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 406 D C 2.252 178.636 176.300 0.139 0.000 0.986 406 D CA 1.681 55.765 54.000 0.140 0.000 0.847 406 D CB -0.440 40.400 40.800 0.067 0.000 0.942 406 D HN 0.176 nan 8.370 nan 0.000 0.467 407 C N -0.103 119.285 119.300 0.147 0.000 2.411 407 C HA -0.078 4.381 4.460 -0.001 0.000 0.279 407 C C 2.728 177.813 174.990 0.157 0.000 1.288 407 C CA 0.053 59.153 59.018 0.136 0.000 1.764 407 C CB -1.573 26.244 27.740 0.129 0.000 1.974 407 C HN 0.254 nan 8.230 nan 0.000 0.498 408 L N 0.743 122.087 121.223 0.202 0.000 2.093 408 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 408 L C 2.834 179.852 176.870 0.245 0.000 1.085 408 L CA 1.402 56.366 54.840 0.207 0.000 0.755 408 L CB -0.626 41.557 42.059 0.207 0.000 0.904 408 L HN 0.281 nan 8.230 nan 0.000 0.435 409 I N -0.084 120.618 120.570 0.220 0.000 2.335 409 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 409 I C 1.935 178.146 176.117 0.156 0.000 1.129 409 I CA 1.086 62.468 61.300 0.137 0.000 1.402 409 I CB -0.232 37.746 38.000 -0.036 0.000 1.069 409 I HN 0.277 nan 8.210 nan 0.000 0.424 410 E N 0.676 120.962 120.200 0.143 0.000 2.465 410 E HA 0.107 4.456 4.350 -0.001 0.000 0.191 410 E C 1.490 178.174 176.600 0.140 0.000 1.053 410 E CA 0.597 57.077 56.400 0.132 0.000 0.869 410 E CB 0.176 29.938 29.700 0.102 0.000 0.977 410 E HN 0.510 nan 8.360 nan 0.000 0.483 411 G N 2.396 111.293 108.800 0.162 0.000 2.153 411 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.252 411 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.252 411 G C 0.077 175.040 174.900 0.105 0.000 0.994 411 G CA 0.382 45.563 45.100 0.136 0.000 0.698 411 G HN 0.257 nan 8.290 nan 0.000 0.521 412 D N 0.826 121.290 120.400 0.107 0.000 2.631 412 D HA 0.491 5.130 4.640 -0.001 0.000 0.227 412 D C -0.074 176.278 176.300 0.087 0.000 1.146 412 D CA 0.039 54.092 54.000 0.090 0.000 1.009 412 D CB -0.151 40.702 40.800 0.088 0.000 1.057 412 D HN 0.465 nan 8.370 nan 0.000 0.509 413 D N -0.449 119.996 120.400 0.075 0.000 2.717 413 D HA 0.044 4.684 4.640 -0.001 0.000 0.223 413 D C 1.011 177.341 176.300 0.049 0.000 1.240 413 D CA -0.554 53.485 54.000 0.065 0.000 0.801 413 D CB 1.081 41.920 40.800 0.066 0.000 1.556 413 D HN 0.080 nan 8.370 nan 0.000 0.462 414 E N 1.165 121.390 120.200 0.041 0.000 2.273 414 E HA -0.227 4.122 4.350 -0.001 0.000 0.198 414 E C 0.384 176.999 176.600 0.024 0.000 1.002 414 E CA 1.217 57.637 56.400 0.032 0.000 0.828 414 E CB -0.366 29.351 29.700 0.029 0.000 0.747 414 E HN 0.379 nan 8.360 nan 0.000 0.491 415 N N 0.060 118.772 118.700 0.019 0.000 2.251 415 N HA 0.239 4.979 4.740 -0.001 0.000 0.217 415 N C -0.813 174.700 175.510 0.005 0.000 1.124 415 N CA -0.213 52.839 53.050 0.003 0.000 0.843 415 N CB 0.502 38.981 38.487 -0.013 0.000 1.024 415 N HN 0.048 nan 8.380 nan 0.000 0.501 416 L N 0.602 121.841 121.223 0.027 0.000 2.341 416 L HA 0.597 4.937 4.340 -0.001 0.000 0.267 416 L C -0.717 176.181 176.870 0.046 0.000 1.009 416 L CA -1.006 53.859 54.840 0.041 0.000 0.819 416 L CB 2.281 44.381 42.059 0.069 0.000 1.323 416 L HN -0.088 nan 8.230 nan 0.000 0.425 417 I N 3.206 123.807 120.570 0.052 0.000 2.389 417 I HA 0.312 4.481 4.170 -0.001 0.000 0.288 417 I C -2.195 173.970 176.117 0.080 0.000 0.999 417 I CA -1.925 59.408 61.300 0.056 0.000 1.129 417 I CB 2.014 40.039 38.000 0.042 0.000 1.288 417 I HN 0.265 nan 8.210 nan 0.000 0.444 418 P HA 0.122 nan 4.420 nan 0.000 0.265 418 P C 0.644 178.000 177.300 0.095 0.000 1.193 418 P CA 0.752 63.917 63.100 0.107 0.000 0.765 418 P CB 0.715 32.472 31.700 0.095 0.000 0.823 419 G N 2.152 111.023 108.800 0.119 0.000 2.527 419 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.268 419 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.268 419 G C -0.418 174.514 174.900 0.054 0.000 1.175 419 G CA 0.408 45.558 45.100 0.082 0.000 0.962 419 G HN 0.826 nan 8.290 nan 0.000 0.560 420 T N -0.060 114.504 114.554 0.016 0.000 2.903 420 T HA 0.536 4.885 4.350 -0.001 0.000 0.299 420 T C 1.532 176.238 174.700 0.009 0.000 1.093 420 T CA 0.597 62.701 62.100 0.008 0.000 1.002 420 T CB 1.218 70.068 68.868 -0.029 0.000 1.127 420 T HN 1.091 nan 8.240 nan 0.000 0.488 421 N N 3.264 121.976 118.700 0.020 0.000 2.244 421 N HA -0.082 4.658 4.740 -0.001 0.000 0.183 421 N C 1.127 176.646 175.510 0.015 0.000 1.016 421 N CA 0.641 53.707 53.050 0.026 0.000 0.866 421 N CB -0.458 38.057 38.487 0.047 0.000 0.980 421 N HN 0.486 nan 8.380 nan 0.000 0.430 422 I N 1.640 122.212 120.570 0.003 0.000 3.466 422 I HA -0.050 4.120 4.170 -0.001 0.000 0.272 422 I C 0.643 176.745 176.117 -0.026 0.000 1.305 422 I CA 0.402 61.694 61.300 -0.013 0.000 1.307 422 I CB -0.323 37.654 38.000 -0.038 0.000 1.365 422 I HN 0.182 nan 8.210 nan 0.000 0.629 423 N N 0.000 118.681 118.700 -0.032 0.000 1.763 423 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 423 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 423 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 423 N HN 0.000 nan 8.380 nan 0.000 0.667