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 2viw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.075 176.117 -0.070 0.000 1.063 16 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 16 I CB 0.000 37.921 38.000 -0.132 0.000 1.214 17 I N 5.049 125.602 120.570 -0.029 0.000 2.529 17 I HA 0.467 4.634 4.170 -0.006 0.000 0.284 17 I C 1.350 177.437 176.117 -0.051 0.000 1.082 17 I CA 0.769 62.055 61.300 -0.023 0.000 1.406 17 I CB 0.030 38.039 38.000 0.015 0.000 1.405 17 I HN 0.884 nan 8.210 nan 0.000 0.548 18 G N 4.374 113.134 108.800 -0.066 0.000 2.569 18 G HA2 0.123 4.079 3.960 -0.006 0.000 0.259 18 G HA3 0.123 4.079 3.960 -0.006 0.000 0.259 18 G C 0.405 175.225 174.900 -0.133 0.000 1.263 18 G CA 0.163 45.215 45.100 -0.080 0.000 0.928 18 G HN 1.731 nan 8.290 nan 0.000 0.572 19 G N -1.197 107.535 108.800 -0.112 0.000 2.569 19 G HA2 0.212 4.168 3.960 -0.006 0.000 0.259 19 G HA3 0.212 4.168 3.960 -0.006 0.000 0.259 19 G C -0.105 174.691 174.900 -0.173 0.000 1.263 19 G CA 1.526 46.549 45.100 -0.129 0.000 0.928 19 G HN 1.920 nan 8.290 nan 0.000 0.572 20 E N -1.242 118.837 120.200 -0.203 0.000 2.393 20 E HA 0.623 4.969 4.350 -0.006 0.000 0.273 20 E C -0.895 175.528 176.600 -0.295 0.000 0.918 20 E CA -0.982 55.301 56.400 -0.196 0.000 0.773 20 E CB 1.472 31.127 29.700 -0.076 0.000 1.275 20 E HN 0.342 nan 8.360 nan 0.000 0.451 21 F N 0.738 120.645 119.950 -0.073 0.000 2.450 21 F HA 0.333 4.858 4.527 -0.002 0.000 0.339 21 F C 1.080 176.819 175.800 -0.101 0.000 1.146 21 F CA 0.654 58.598 58.000 -0.093 0.000 1.267 21 F CB 1.301 40.261 39.000 -0.067 0.000 1.178 21 F HN 0.318 nan 8.300 nan 0.000 0.585 22 T N -0.286 114.306 114.554 0.063 0.000 2.681 22 T HA 0.645 4.991 4.350 -0.006 0.000 0.296 22 T C -0.887 173.785 174.700 -0.046 0.000 1.157 22 T CA -0.448 61.633 62.100 -0.031 0.000 1.025 22 T CB 1.339 70.140 68.868 -0.112 0.000 1.441 22 T HN 0.761 nan 8.240 nan 0.000 0.504 23 T N -0.001 114.509 114.554 -0.073 0.000 2.901 23 T HA 0.522 4.868 4.350 -0.006 0.000 0.293 23 T C 1.086 175.724 174.700 -0.104 0.000 1.084 23 T CA -0.670 61.391 62.100 -0.066 0.000 1.008 23 T CB 1.188 70.035 68.868 -0.034 0.000 1.170 23 T HN 0.378 nan 8.240 nan 0.000 0.509 24 I N 1.715 122.242 120.570 -0.071 0.000 2.248 24 I HA -0.180 3.987 4.170 -0.006 0.000 0.248 24 I C 2.507 178.548 176.117 -0.127 0.000 1.107 24 I CA 1.882 63.133 61.300 -0.081 0.000 1.373 24 I CB -0.695 37.317 38.000 0.019 0.000 1.055 24 I HN 0.944 nan 8.210 nan 0.000 0.418 25 E N -0.728 119.421 120.200 -0.084 0.000 2.209 25 E HA -0.256 4.090 4.350 -0.006 0.000 0.196 25 E C 1.402 177.930 176.600 -0.121 0.000 0.993 25 E CA 1.556 57.908 56.400 -0.081 0.000 0.819 25 E CB -0.576 29.101 29.700 -0.039 0.000 0.745 25 E HN 0.482 nan 8.360 nan 0.000 0.477 26 N N 0.411 119.023 118.700 -0.146 0.000 2.422 26 N HA -0.005 4.732 4.740 -0.006 0.000 0.181 26 N C -0.026 175.292 175.510 -0.320 0.000 1.080 26 N CA 0.574 53.530 53.050 -0.156 0.000 0.893 26 N CB 0.613 39.039 38.487 -0.103 0.000 0.973 26 N HN 0.257 nan 8.380 nan 0.000 0.456 27 Q N -0.429 119.060 119.800 -0.517 0.000 3.007 27 Q HA 0.199 4.535 4.340 -0.006 0.000 0.321 27 Q C -2.263 173.092 176.000 -1.074 0.000 0.784 27 Q CA -0.954 54.247 55.803 -1.003 0.000 0.990 27 Q CB 1.543 29.958 28.738 -0.539 0.000 1.493 27 Q HN 0.191 nan 8.270 nan 0.000 0.382 28 P HA -0.093 nan 4.420 nan 0.000 0.234 28 P C 0.595 177.781 177.300 -0.190 0.000 1.167 28 P CA 0.717 63.597 63.100 -0.366 0.000 0.763 28 P CB -0.208 31.397 31.700 -0.160 0.000 0.835 29 W N -1.992 119.384 121.300 0.126 0.000 3.211 29 W HA 0.347 5.004 4.660 -0.004 0.000 0.292 29 W C 0.326 176.924 176.519 0.130 0.000 1.268 29 W CA -1.066 56.343 57.345 0.106 0.000 1.702 29 W CB -1.413 28.096 29.460 0.082 0.000 1.092 29 W HN -0.264 nan 8.180 nan 0.000 0.643 30 F N 3.111 122.950 119.950 -0.185 0.000 2.467 30 F HA 0.546 5.069 4.527 -0.007 0.000 0.362 30 F C 0.258 176.129 175.800 0.118 0.000 1.090 30 F CA -1.113 56.907 58.000 0.034 0.000 1.202 30 F CB 0.558 39.509 39.000 -0.083 0.000 1.113 30 F HN -0.014 nan 8.300 nan 0.000 0.541 31 A N 5.187 127.658 122.820 -0.582 0.000 2.324 31 A HA 0.819 5.136 4.320 -0.006 0.000 0.330 31 A C -0.979 176.338 177.584 -0.446 0.000 1.165 31 A CA -0.376 51.492 52.037 -0.282 0.000 0.813 31 A CB 0.730 19.649 19.000 -0.136 0.000 1.197 31 A HN 1.143 nan 8.150 nan 0.000 0.484 32 A N 2.603 125.492 122.820 0.116 0.000 2.258 32 A HA 0.678 4.994 4.320 -0.006 0.000 0.316 32 A C -0.542 177.199 177.584 0.261 0.000 1.279 32 A CA -0.309 51.961 52.037 0.388 0.000 0.876 32 A CB -0.028 19.462 19.000 0.816 0.000 1.170 32 A HN 0.712 nan 8.150 nan 0.000 0.520 33 I N 2.925 123.401 120.570 -0.157 0.000 2.389 33 I HA 0.392 4.559 4.170 -0.006 0.000 0.288 33 I C -1.012 174.960 176.117 -0.241 0.000 0.999 33 I CA -0.361 60.914 61.300 -0.042 0.000 1.129 33 I CB 1.103 39.096 38.000 -0.012 0.000 1.288 33 I HN 0.666 nan 8.210 nan 0.000 0.444 34 Y N 4.465 124.847 120.300 0.136 0.000 2.587 34 Y HA 0.643 5.190 4.550 -0.005 0.000 0.337 34 Y C 0.080 176.087 175.900 0.177 0.000 1.065 34 Y CA -0.935 57.252 58.100 0.144 0.000 1.126 34 Y CB 1.818 40.401 38.460 0.205 0.000 1.279 34 Y HN 0.422 nan 8.280 nan 0.000 0.489 35 R N 1.603 122.248 120.500 0.241 0.000 2.480 35 R HA 0.472 4.809 4.340 -0.006 0.000 0.306 35 R C -1.140 175.165 176.300 0.008 0.000 0.958 35 R CA -0.901 55.185 56.100 -0.024 0.000 0.861 35 R CB 1.002 31.236 30.300 -0.110 0.000 1.171 35 R HN 0.772 nan 8.270 nan 0.000 0.445 36 R N 2.552 123.016 120.500 -0.059 0.000 2.490 36 R HA 0.288 4.625 4.340 -0.006 0.000 0.278 36 R C -0.283 175.989 176.300 -0.048 0.000 1.069 36 R CA -0.367 55.716 56.100 -0.027 0.000 1.080 36 R CB 0.938 31.223 30.300 -0.025 0.000 1.030 36 R HN 0.820 nan 8.270 nan 0.000 0.491 37 S N 0.233 115.942 115.700 0.014 0.000 3.804 37 S HA -0.175 4.291 4.470 -0.006 0.000 0.831 37 S C 0.003 174.626 174.600 0.038 0.000 1.286 37 S CA 0.105 58.321 58.200 0.027 0.000 0.746 37 S CB -0.282 62.937 63.200 0.031 0.000 0.947 37 S HN 0.470 nan 8.310 nan 0.000 0.314 38 V N 4.410 124.360 119.914 0.060 0.000 2.448 38 V HA 0.739 4.856 4.120 -0.006 0.000 0.295 38 V C 0.744 176.949 176.094 0.185 0.000 1.025 38 V CA -0.122 62.242 62.300 0.106 0.000 0.859 38 V CB 1.494 33.367 31.823 0.083 0.000 0.988 38 V HN 1.291 nan 8.190 nan 0.000 0.431 39 T N 1.197 115.881 114.554 0.218 0.000 2.940 39 T HA 0.597 4.944 4.350 -0.006 0.000 0.288 39 T C -0.691 174.230 174.700 0.368 0.000 1.033 39 T CA -0.626 61.634 62.100 0.268 0.000 1.033 39 T CB 1.434 70.405 68.868 0.172 0.000 1.079 39 T HN 0.466 nan 8.240 nan 0.000 0.496 40 Y N 2.098 122.506 120.300 0.179 0.000 2.402 40 Y HA 0.383 4.929 4.550 -0.006 0.000 0.333 40 Y C 0.800 176.727 175.900 0.044 0.000 1.076 40 Y CA -0.060 57.977 58.100 -0.105 0.000 1.299 40 Y CB 0.466 38.812 38.460 -0.190 0.000 1.197 40 Y HN 0.522 nan 8.280 nan 0.000 0.517 41 V N 4.258 123.868 119.914 -0.506 0.000 2.391 41 V HA -0.005 4.112 4.120 -0.006 0.000 0.237 41 V C 0.306 176.123 176.094 -0.462 0.000 1.046 41 V CA 0.676 62.794 62.300 -0.302 0.000 1.053 41 V CB 0.072 31.808 31.823 -0.145 0.000 0.704 41 V HN 0.844 nan 8.190 nan 0.000 0.475 42 c N -1.863 116.255 118.600 -0.803 0.000 3.306 42 c HA 0.661 5.228 4.570 -0.006 0.000 0.335 42 c C 0.581 174.470 174.090 -0.335 0.000 1.382 42 c CA -0.690 55.387 56.329 -0.421 0.000 1.254 42 c CB 0.859 43.115 42.510 -0.424 0.000 1.555 42 c HN 0.588 nan 8.230 nan 0.000 0.463 43 G N -0.162 108.653 108.800 0.025 0.000 2.557 43 G HA2 0.712 4.668 3.960 -0.006 0.000 0.292 43 G HA3 0.712 4.668 3.960 -0.006 0.000 0.292 43 G C -0.149 174.654 174.900 -0.162 0.000 1.237 43 G CA 0.362 45.460 45.100 -0.003 0.000 0.978 43 G HN 1.411 nan 8.290 nan 0.000 0.498 44 G N -1.917 106.680 108.800 -0.338 0.000 2.649 44 G HA2 0.539 4.495 3.960 -0.006 0.000 0.290 44 G HA3 0.539 4.495 3.960 -0.006 0.000 0.290 44 G C -1.328 173.492 174.900 -0.133 0.000 1.426 44 G CA -0.324 44.683 45.100 -0.156 0.000 0.794 44 G HN 0.818 nan 8.290 nan 0.000 0.483 45 S N -0.653 115.062 115.700 0.024 0.000 2.532 45 S HA 0.502 4.969 4.470 -0.006 0.000 0.299 45 S C -0.826 173.846 174.600 0.120 0.000 1.105 45 S CA -0.487 57.803 58.200 0.149 0.000 1.018 45 S CB 1.750 65.051 63.200 0.167 0.000 1.021 45 S HN 0.703 nan 8.310 nan 0.000 0.483 46 L N 4.685 126.008 121.223 0.168 0.000 2.315 46 L HA 0.436 4.772 4.340 -0.006 0.000 0.283 46 L C 0.512 177.462 176.870 0.133 0.000 1.089 46 L CA 0.271 55.182 54.840 0.119 0.000 0.833 46 L CB 0.068 42.192 42.059 0.107 0.000 1.170 46 L HN 0.823 nan 8.230 nan 0.000 0.442 47 I N 0.975 121.610 120.570 0.108 0.000 4.139 47 I HA 0.388 4.555 4.170 -0.006 0.000 0.320 47 I C 0.456 176.629 176.117 0.092 0.000 1.290 47 I CA 0.231 61.582 61.300 0.085 0.000 1.253 47 I CB 0.202 38.240 38.000 0.063 0.000 1.122 47 I HN 0.578 nan 8.210 nan 0.000 0.421 48 S N -0.408 115.370 115.700 0.130 0.000 2.596 48 S HA 0.554 5.021 4.470 -0.006 0.000 0.270 48 S C -2.454 172.198 174.600 0.087 0.000 1.155 48 S CA -0.991 57.282 58.200 0.122 0.000 0.827 48 S CB 1.357 64.654 63.200 0.160 0.000 1.130 48 S HN -0.205 nan 8.310 nan 0.000 0.467 49 P HA 0.009 nan 4.420 nan 0.000 0.218 49 P C 0.861 178.103 177.300 -0.098 0.000 1.146 49 P CA 1.125 64.219 63.100 -0.010 0.000 0.813 49 P CB -0.275 31.431 31.700 0.011 0.000 0.778 50 c N -4.842 113.698 118.600 -0.101 0.000 2.780 50 c HA 0.196 4.763 4.570 -0.006 0.000 0.267 50 c C 0.618 174.437 174.090 -0.452 0.000 1.266 50 c CA -0.562 55.573 56.329 -0.323 0.000 1.709 50 c CB -1.465 40.782 42.510 -0.438 0.000 1.975 50 c HN 0.208 nan 8.230 nan 0.000 0.582 51 W N 0.401 121.640 121.300 -0.101 0.000 2.538 51 W HA 0.593 5.250 4.660 -0.005 0.000 0.322 51 W C -0.722 175.744 176.519 -0.087 0.000 1.028 51 W CA -0.476 56.816 57.345 -0.090 0.000 1.228 51 W CB 1.016 30.439 29.460 -0.061 0.000 1.356 51 W HN -0.295 nan 8.180 nan 0.000 0.452 52 V N 5.454 125.456 119.914 0.146 0.000 2.532 52 V HA 0.452 4.569 4.120 -0.006 0.000 0.295 52 V C -0.162 176.001 176.094 0.115 0.000 1.041 52 V CA -1.026 61.320 62.300 0.077 0.000 0.926 52 V CB 1.783 33.596 31.823 -0.018 0.000 0.992 52 V HN 0.477 nan 8.190 nan 0.000 0.457 53 I N 2.834 123.457 120.570 0.088 0.000 2.509 53 I HA 0.664 4.830 4.170 -0.006 0.000 0.293 53 I C -0.010 176.144 176.117 0.060 0.000 1.020 53 I CA 0.386 61.739 61.300 0.088 0.000 1.088 53 I CB 1.962 40.017 38.000 0.091 0.000 1.267 53 I HN 0.815 nan 8.210 nan 0.000 0.430 54 S N 4.746 120.484 115.700 0.062 0.000 3.070 54 S HA 0.829 5.296 4.470 -0.006 0.000 0.320 54 S C -1.476 173.120 174.600 -0.006 0.000 1.215 54 S CA -0.199 58.029 58.200 0.047 0.000 0.956 54 S CB 1.421 64.709 63.200 0.147 0.000 1.337 54 S HN 0.724 nan 8.310 nan 0.000 0.639 55 A N 0.892 123.658 122.820 -0.089 0.000 2.318 55 A HA 0.609 4.926 4.320 -0.006 0.000 0.324 55 A C 0.813 178.237 177.584 -0.266 0.000 1.170 55 A CA -0.193 51.698 52.037 -0.244 0.000 0.810 55 A CB 0.753 19.493 19.000 -0.433 0.000 1.198 55 A HN 0.726 nan 8.150 nan 0.000 0.484 56 T N 1.151 115.561 114.554 -0.239 0.000 2.759 56 T HA -0.185 4.162 4.350 -0.006 0.000 0.269 56 T C 1.673 176.053 174.700 -0.533 0.000 1.042 56 T CA 2.178 64.102 62.100 -0.294 0.000 1.140 56 T CB -0.501 68.132 68.868 -0.392 0.000 0.864 56 T HN 0.896 nan 8.240 nan 0.000 0.455 57 H N -0.618 118.079 119.070 -0.621 0.000 2.545 57 H HA 0.023 4.576 4.556 -0.006 0.000 0.282 57 H C 1.860 176.949 175.328 -0.398 0.000 1.020 57 H CA 0.857 56.590 56.048 -0.525 0.000 1.243 57 H CB -0.880 28.617 29.762 -0.443 0.000 1.377 57 H HN 0.376 nan 8.280 nan 0.000 0.581 58 c N 0.619 118.668 118.600 -0.918 0.000 2.448 58 c HA 0.099 4.666 4.570 -0.006 0.000 0.280 58 c C 0.645 174.220 174.090 -0.858 0.000 1.398 58 c CA 0.125 55.847 56.329 -1.012 0.000 1.774 58 c CB -1.190 40.363 42.510 -1.594 0.000 1.888 58 c HN 0.350 nan 8.230 nan 0.000 0.519 59 F N 0.239 120.067 119.950 -0.203 0.000 2.639 59 F HA 0.569 5.092 4.527 -0.007 0.000 0.339 59 F C -1.643 174.128 175.800 -0.049 0.000 1.071 59 F CA -1.596 56.325 58.000 -0.132 0.000 0.994 59 F CB 0.199 39.030 39.000 -0.282 0.000 1.341 59 F HN -0.198 nan 8.300 nan 0.000 0.498 60 P HA 0.211 nan 4.420 nan 0.000 0.402 60 P C -0.675 176.727 177.300 0.170 0.000 1.322 60 P CA -0.068 63.137 63.100 0.175 0.000 1.636 60 P CB 1.183 32.951 31.700 0.114 0.000 1.696 61 K N 0.995 121.526 120.400 0.217 0.000 2.179 61 K HA 0.142 4.458 4.320 -0.006 0.000 0.238 61 K C 0.660 177.391 176.600 0.218 0.000 1.033 61 K CA -0.055 56.325 56.287 0.154 0.000 0.926 61 K CB 0.575 33.128 32.500 0.089 0.000 1.151 61 K HN -0.330 nan 8.250 nan 0.000 0.492 62 E N -0.335 119.919 120.200 0.090 0.000 3.909 62 E HA -0.308 4.039 4.350 -0.006 0.000 0.255 62 E C 0.487 177.082 176.600 -0.008 0.000 0.691 62 E CA 2.236 58.657 56.400 0.036 0.000 1.031 62 E CB -0.850 28.859 29.700 0.015 0.000 1.563 62 E HN 0.585 nan 8.360 nan 0.000 0.416 63 D N -1.142 119.211 120.400 -0.078 0.000 2.363 63 D HA -0.004 4.632 4.640 -0.006 0.000 0.220 63 D C 0.032 176.077 176.300 -0.424 0.000 0.994 63 D CA 0.700 54.523 54.000 -0.295 0.000 0.890 63 D CB 0.030 40.532 40.800 -0.497 0.000 0.906 63 D HN 0.325 nan 8.370 nan 0.000 0.530 64 Y N -0.257 120.069 120.300 0.044 0.000 2.420 64 Y HA 0.498 5.044 4.550 -0.006 0.000 0.334 64 Y C 0.459 176.392 175.900 0.055 0.000 1.094 64 Y CA -0.799 57.340 58.100 0.066 0.000 1.126 64 Y CB 1.670 40.155 38.460 0.042 0.000 1.217 64 Y HN -0.339 nan 8.280 nan 0.000 0.462 65 I N 2.604 123.335 120.570 0.267 0.000 2.545 65 I HA 0.461 4.628 4.170 -0.006 0.000 0.292 65 I C -1.300 174.965 176.117 0.247 0.000 1.040 65 I CA -1.023 60.376 61.300 0.163 0.000 1.068 65 I CB 2.013 40.074 38.000 0.101 0.000 1.251 65 I HN 0.203 nan 8.210 nan 0.000 0.424 66 V N 6.189 126.182 119.914 0.132 0.000 2.444 66 V HA 0.389 4.506 4.120 -0.006 0.000 0.294 66 V C -0.968 175.226 176.094 0.166 0.000 1.022 66 V CA -0.635 61.785 62.300 0.199 0.000 0.850 66 V CB 1.463 33.359 31.823 0.121 0.000 0.992 66 V HN 0.422 nan 8.190 nan 0.000 0.426 67 Y N 4.806 125.318 120.300 0.353 0.000 2.361 67 Y HA 0.704 5.251 4.550 -0.005 0.000 0.332 67 Y C 0.156 176.240 175.900 0.307 0.000 1.101 67 Y CA -0.500 57.804 58.100 0.340 0.000 1.137 67 Y CB 1.585 40.237 38.460 0.320 0.000 1.207 67 Y HN 0.418 nan 8.280 nan 0.000 0.463 68 L N 0.836 122.353 121.223 0.489 0.000 2.323 68 L HA 0.610 4.947 4.340 -0.006 0.000 0.265 68 L C 0.719 177.784 176.870 0.325 0.000 1.012 68 L CA -0.852 54.192 54.840 0.339 0.000 0.820 68 L CB 2.098 44.313 42.059 0.261 0.000 1.334 68 L HN 0.874 nan 8.230 nan 0.000 0.427 69 G N 1.234 110.176 108.800 0.236 0.000 2.179 69 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.257 69 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.257 69 G C 0.018 175.032 174.900 0.190 0.000 1.010 69 G CA 0.449 45.657 45.100 0.180 0.000 0.736 69 G HN 0.588 nan 8.290 nan 0.000 0.513 70 R N -0.154 120.503 120.500 0.262 0.000 2.338 70 R HA 0.682 5.018 4.340 -0.006 0.000 0.317 70 R C 1.183 177.657 176.300 0.291 0.000 0.968 70 R CA 0.180 56.432 56.100 0.254 0.000 0.849 70 R CB 0.969 31.447 30.300 0.297 0.000 1.128 70 R HN 0.030 nan 8.270 nan 0.000 0.448 71 S N 3.023 118.848 115.700 0.209 0.000 2.505 71 S HA 0.285 4.752 4.470 -0.006 0.000 0.216 71 S C 0.177 174.965 174.600 0.313 0.000 1.018 71 S CA -0.052 58.259 58.200 0.186 0.000 0.911 71 S CB 0.322 63.567 63.200 0.074 0.000 0.818 71 S HN 0.506 nan 8.310 nan 0.000 0.497 72 R N 0.819 121.479 120.500 0.266 0.000 2.670 72 R HA 0.410 4.747 4.340 -0.006 0.000 0.289 72 R C 0.550 176.842 176.300 -0.012 0.000 0.965 72 R CA -0.477 55.736 56.100 0.188 0.000 0.899 72 R CB 1.242 31.579 30.300 0.061 0.000 1.173 72 R HN 0.086 nan 8.270 nan 0.000 0.456 73 L N 1.761 122.845 121.223 -0.232 0.000 1.989 73 L HA -0.168 4.168 4.340 -0.006 0.000 0.211 73 L C 0.589 177.369 176.870 -0.149 0.000 1.071 73 L CA 1.763 56.289 54.840 -0.524 0.000 0.749 73 L CB 0.063 41.822 42.059 -0.500 0.000 0.890 73 L HN 0.667 nan 8.230 nan 0.000 0.431 74 N N -0.953 117.688 118.700 -0.099 0.000 2.170 74 N HA 0.072 4.808 4.740 -0.006 0.000 0.222 74 N C -0.155 175.298 175.510 -0.094 0.000 1.218 74 N CA 0.267 53.275 53.050 -0.071 0.000 0.889 74 N CB 0.992 39.462 38.487 -0.029 0.000 1.083 74 N HN 0.263 nan 8.380 nan 0.000 0.520 75 S N -0.391 115.250 115.700 -0.098 0.000 2.709 75 S HA 0.472 4.938 4.470 -0.006 0.000 0.302 75 S C -0.424 174.107 174.600 -0.114 0.000 1.127 75 S CA -0.890 57.255 58.200 -0.091 0.000 0.905 75 S CB 1.690 64.857 63.200 -0.055 0.000 1.151 75 S HN -0.108 nan 8.310 nan 0.000 0.510 76 N N 1.265 119.912 118.700 -0.089 0.000 2.520 76 N HA 0.377 5.113 4.740 -0.006 0.000 0.273 76 N C -0.605 174.885 175.510 -0.033 0.000 1.155 76 N CA 0.191 53.197 53.050 -0.074 0.000 0.967 76 N CB 1.004 39.467 38.487 -0.040 0.000 1.092 76 N HN 0.636 nan 8.380 nan 0.000 0.457 77 T N 1.075 115.623 114.554 -0.011 0.000 2.918 77 T HA 0.198 4.544 4.350 -0.006 0.000 0.286 77 T C 0.215 174.934 174.700 0.031 0.000 1.026 77 T CA -0.568 61.544 62.100 0.020 0.000 1.031 77 T CB 1.690 70.588 68.868 0.050 0.000 1.046 77 T HN 0.338 nan 8.240 nan 0.000 0.479 78 Q N 0.509 120.325 119.800 0.028 0.000 2.332 78 Q HA 0.412 4.748 4.340 -0.006 0.000 0.263 78 Q C 1.162 177.188 176.000 0.043 0.000 0.979 78 Q CA 1.006 56.827 55.803 0.029 0.000 0.885 78 Q CB 0.208 28.957 28.738 0.019 0.000 1.218 78 Q HN 1.042 nan 8.270 nan 0.000 0.405 79 G N 2.482 111.311 108.800 0.048 0.000 2.179 79 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.260 79 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.260 79 G C -0.096 174.859 174.900 0.091 0.000 0.977 79 G CA 0.464 45.600 45.100 0.060 0.000 0.641 79 G HN 0.765 nan 8.290 nan 0.000 0.533 80 E N 0.562 120.828 120.200 0.109 0.000 2.404 80 E HA 0.539 4.885 4.350 -0.006 0.000 0.261 80 E C 0.269 176.971 176.600 0.169 0.000 1.074 80 E CA -0.265 56.241 56.400 0.176 0.000 0.917 80 E CB 0.497 30.314 29.700 0.195 0.000 0.965 80 E HN 0.194 nan 8.360 nan 0.000 0.433 81 M N 2.202 121.933 119.600 0.219 0.000 2.464 81 M HA 0.329 4.806 4.480 -0.006 0.000 0.308 81 M C -0.659 175.583 176.300 -0.098 0.000 1.127 81 M CA -0.720 54.599 55.300 0.032 0.000 0.913 81 M CB 1.911 34.557 32.600 0.077 0.000 1.689 81 M HN 0.610 nan 8.290 nan 0.000 0.445 82 K N 2.151 122.245 120.400 -0.510 0.000 2.244 82 K HA 0.719 5.036 4.320 -0.006 0.000 0.260 82 K C -1.894 174.190 176.600 -0.860 0.000 0.951 82 K CA -0.195 55.677 56.287 -0.692 0.000 0.826 82 K CB 1.219 33.363 32.500 -0.593 0.000 1.108 82 K HN 0.473 nan 8.250 nan 0.000 0.433 83 F N 1.561 121.348 119.950 -0.271 0.000 2.561 83 F HA 0.368 4.892 4.527 -0.005 0.000 0.321 83 F C 0.439 176.155 175.800 -0.140 0.000 1.065 83 F CA -0.874 57.030 58.000 -0.160 0.000 0.934 83 F CB 1.673 40.602 39.000 -0.119 0.000 1.215 83 F HN 0.372 nan 8.300 nan 0.000 0.471 84 E N 0.680 120.918 120.200 0.064 0.000 2.232 84 E HA 0.470 4.817 4.350 -0.006 0.000 0.265 84 E C -1.061 175.562 176.600 0.037 0.000 1.001 84 E CA -0.785 55.634 56.400 0.032 0.000 0.870 84 E CB 2.310 32.007 29.700 -0.004 0.000 1.175 84 E HN 0.217 nan 8.360 nan 0.000 0.407 85 V N 1.858 121.784 119.914 0.020 0.000 2.334 85 V HA 0.049 4.165 4.120 -0.006 0.000 0.267 85 V C 1.383 177.446 176.094 -0.050 0.000 1.040 85 V CA -0.018 62.263 62.300 -0.031 0.000 0.866 85 V CB 0.935 32.742 31.823 -0.028 0.000 1.019 85 V HN 0.731 nan 8.190 nan 0.000 0.468 86 E N 4.030 124.171 120.200 -0.099 0.000 2.112 86 E HA -0.055 4.292 4.350 -0.006 0.000 0.190 86 E C 0.689 177.235 176.600 -0.090 0.000 0.979 86 E CA 0.544 56.885 56.400 -0.098 0.000 0.814 86 E CB 0.328 29.938 29.700 -0.151 0.000 0.762 86 E HN 0.675 nan 8.360 nan 0.000 0.460 87 N N 0.187 118.814 118.700 -0.122 0.000 2.500 87 N HA 0.149 4.886 4.740 -0.006 0.000 0.291 87 N C -2.097 173.387 175.510 -0.043 0.000 1.092 87 N CA -0.547 52.470 53.050 -0.055 0.000 0.890 87 N CB 1.487 39.971 38.487 -0.005 0.000 1.466 87 N HN 0.010 nan 8.380 nan 0.000 0.507 88 L N 5.236 126.423 121.223 -0.059 0.000 2.259 88 L HA 0.610 4.946 4.340 -0.006 0.000 0.288 88 L C -0.990 175.841 176.870 -0.064 0.000 1.051 88 L CA -0.222 54.536 54.840 -0.136 0.000 0.824 88 L CB 0.023 41.954 42.059 -0.213 0.000 1.206 88 L HN 0.519 nan 8.230 nan 0.000 0.429 89 I N 6.163 126.715 120.570 -0.031 0.000 2.382 89 I HA 0.345 4.511 4.170 -0.006 0.000 0.286 89 I C -0.571 175.587 176.117 0.068 0.000 1.002 89 I CA -0.412 60.895 61.300 0.013 0.000 1.135 89 I CB 1.262 39.239 38.000 -0.038 0.000 1.288 89 I HN 0.418 nan 8.210 nan 0.000 0.448 90 L N 4.906 126.185 121.223 0.093 0.000 2.334 90 L HA 0.443 4.780 4.340 -0.006 0.000 0.275 90 L C 0.308 177.317 176.870 0.232 0.000 1.036 90 L CA -0.930 53.987 54.840 0.129 0.000 0.807 90 L CB 1.058 43.161 42.059 0.073 0.000 1.231 90 L HN 0.521 nan 8.230 nan 0.000 0.438 91 H N 3.235 122.350 119.070 0.075 0.000 2.803 91 H HA -0.008 4.545 4.556 -0.006 0.000 0.330 91 H C 0.617 176.046 175.328 0.168 0.000 1.057 91 H CA 0.336 56.411 56.048 0.045 0.000 1.458 91 H CB 1.314 30.877 29.762 -0.332 0.000 1.470 91 H HN 0.654 nan 8.280 nan 0.000 0.560 92 K N 3.492 124.060 120.400 0.279 0.000 2.211 92 K HA -0.090 4.227 4.320 -0.006 0.000 0.203 92 K C -0.119 176.697 176.600 0.358 0.000 1.050 92 K CA 1.420 57.880 56.287 0.288 0.000 0.945 92 K CB 0.347 32.968 32.500 0.202 0.000 0.732 92 K HN 0.411 nan 8.250 nan 0.000 0.451 93 D N 0.528 121.275 120.400 0.578 0.000 2.358 93 D HA -0.019 4.617 4.640 -0.006 0.000 0.224 93 D C -0.340 176.060 176.300 0.167 0.000 1.123 93 D CA -0.228 53.953 54.000 0.302 0.000 0.833 93 D CB -0.282 40.675 40.800 0.261 0.000 0.946 93 D HN 0.221 nan 8.370 nan 0.000 0.505 94 Y N 2.776 123.157 120.300 0.135 0.000 2.683 94 Y HA 0.135 4.682 4.550 -0.005 0.000 0.340 94 Y C 0.429 176.378 175.900 0.082 0.000 1.245 94 Y CA -0.224 57.914 58.100 0.063 0.000 1.485 94 Y CB 0.485 38.997 38.460 0.087 0.000 1.328 94 Y HN -0.067 nan 8.280 nan 0.000 0.603 95 S N 3.422 118.587 115.700 -0.892 0.000 2.587 95 S HA 0.909 5.375 4.470 -0.006 0.000 0.269 95 S C -1.336 172.795 174.600 -0.783 0.000 1.154 95 S CA -0.612 57.141 58.200 -0.745 0.000 0.824 95 S CB 1.020 64.054 63.200 -0.277 0.000 1.118 95 S HN 1.280 nan 8.310 nan 0.000 0.462 96 A N 0.787 123.318 122.820 -0.482 0.000 2.435 96 A HA 0.827 5.144 4.320 -0.006 0.000 0.296 96 A C 0.835 178.233 177.584 -0.310 0.000 1.147 96 A CA -0.893 50.888 52.037 -0.427 0.000 0.775 96 A CB 0.297 19.072 19.000 -0.374 0.000 1.340 96 A HN 1.214 nan 8.150 nan 0.000 0.427 97 L N 0.662 121.591 121.223 -0.490 0.000 2.184 97 L HA -0.271 4.065 4.340 -0.006 0.000 0.236 97 L C 1.822 177.903 176.870 -1.316 0.000 1.120 97 L CA 2.780 57.236 54.840 -0.640 0.000 0.844 97 L CB -1.110 40.656 42.059 -0.488 0.000 0.932 97 L HN 0.920 nan 8.230 nan 0.000 0.450 98 A N -1.141 120.658 122.820 -1.702 0.000 2.462 98 A HA 0.242 4.558 4.320 -0.006 0.000 0.243 98 A C -0.173 176.503 177.584 -1.513 0.000 1.076 98 A CA -0.074 50.598 52.037 -2.276 0.000 0.773 98 A CB -0.207 17.883 19.000 -1.516 0.000 1.010 98 A HN 0.459 nan 8.150 nan 0.000 0.493 99 H N 1.354 119.729 119.070 -1.160 0.000 2.469 99 H HA 0.390 4.942 4.556 -0.006 0.000 0.342 99 H C -0.795 174.253 175.328 -0.467 0.000 1.115 99 H CA -0.338 55.400 56.048 -0.517 0.000 1.204 99 H CB 1.282 31.025 29.762 -0.032 0.000 1.492 99 H HN 0.742 nan 8.280 nan 0.000 0.499 100 H N 2.244 121.254 119.070 -0.099 0.000 2.495 100 H HA 0.094 4.647 4.556 -0.006 0.000 0.348 100 H C 0.319 175.625 175.328 -0.036 0.000 1.113 100 H CA -0.613 55.401 56.048 -0.058 0.000 1.195 100 H CB 1.380 31.053 29.762 -0.149 0.000 1.521 100 H HN 0.687 nan 8.280 nan 0.000 0.509 101 N N 1.662 120.426 118.700 0.106 0.000 2.725 101 N HA -0.207 4.530 4.740 -0.006 0.000 0.251 101 N C -0.483 174.938 175.510 -0.148 0.000 1.031 101 N CA 0.692 53.652 53.050 -0.149 0.000 0.720 101 N CB -0.954 37.189 38.487 -0.574 0.000 0.930 101 N HN 0.638 nan 8.380 nan 0.000 0.543 102 D N 1.100 121.474 120.400 -0.043 0.000 2.558 102 D HA 0.447 5.083 4.640 -0.006 0.000 0.221 102 D C -0.094 176.064 176.300 -0.237 0.000 1.143 102 D CA -0.017 54.006 54.000 0.038 0.000 1.010 102 D CB -0.184 40.734 40.800 0.197 0.000 1.068 102 D HN 0.475 nan 8.370 nan 0.000 0.511 103 I N 1.231 121.589 120.570 -0.354 0.000 2.692 103 I HA 0.654 4.821 4.170 -0.006 0.000 0.293 103 I C -1.710 174.241 176.117 -0.277 0.000 1.200 103 I CA -0.573 60.467 61.300 -0.434 0.000 1.036 103 I CB 1.666 39.142 38.000 -0.874 0.000 1.258 103 I HN 0.280 nan 8.210 nan 0.000 0.421 104 A N 7.203 130.004 122.820 -0.032 0.000 2.539 104 A HA 0.838 5.154 4.320 -0.006 0.000 0.296 104 A C -2.008 175.696 177.584 0.200 0.000 1.073 104 A CA -0.566 51.560 52.037 0.148 0.000 0.700 104 A CB 1.791 20.841 19.000 0.084 0.000 1.296 104 A HN 0.621 nan 8.150 nan 0.000 0.405 105 L N 0.900 122.238 121.223 0.192 0.000 2.329 105 L HA 0.591 4.928 4.340 -0.006 0.000 0.279 105 L C -1.339 175.603 176.870 0.119 0.000 1.014 105 L CA -0.703 54.222 54.840 0.142 0.000 0.814 105 L CB 1.708 43.760 42.059 -0.012 0.000 1.257 105 L HN 0.559 nan 8.230 nan 0.000 0.424 106 L N 3.918 125.218 121.223 0.128 0.000 2.342 106 L HA 0.396 4.732 4.340 -0.006 0.000 0.276 106 L C -0.111 176.748 176.870 -0.018 0.000 0.997 106 L CA -0.126 54.694 54.840 -0.032 0.000 0.838 106 L CB 1.501 43.454 42.059 -0.176 0.000 1.224 106 L HN 0.400 nan 8.230 nan 0.000 0.416 107 K N 4.708 124.967 120.400 -0.234 0.000 2.276 107 K HA 0.599 4.915 4.320 -0.006 0.000 0.283 107 K C -0.470 175.866 176.600 -0.440 0.000 1.044 107 K CA -0.400 55.411 56.287 -0.792 0.000 0.944 107 K CB 0.703 32.465 32.500 -1.229 0.000 1.012 107 K HN 0.656 nan 8.250 nan 0.000 0.472 108 I N 1.190 121.507 120.570 -0.421 0.000 2.750 108 I HA 0.660 4.826 4.170 -0.006 0.000 0.308 108 I C -0.717 175.335 176.117 -0.109 0.000 1.016 108 I CA -1.124 60.037 61.300 -0.231 0.000 1.098 108 I CB 1.926 39.712 38.000 -0.358 0.000 1.279 108 I HN 0.717 nan 8.210 nan 0.000 0.454 109 R N 1.842 122.416 120.500 0.124 0.000 2.733 109 R HA 0.588 4.924 4.340 -0.006 0.000 0.272 109 R C -1.038 175.388 176.300 0.210 0.000 1.029 109 R CA -1.161 55.049 56.100 0.183 0.000 0.888 109 R CB 0.748 31.056 30.300 0.015 0.000 1.251 109 R HN 0.694 nan 8.270 nan 0.000 0.464 110 R N -0.193 120.314 120.500 0.012 0.000 2.222 110 R HA -0.242 4.095 4.340 -0.006 0.000 0.320 110 R C -0.265 176.103 176.300 0.114 0.000 0.978 110 R CA 1.087 57.212 56.100 0.042 0.000 1.007 110 R CB -0.629 29.695 30.300 0.040 0.000 0.758 110 R HN 0.607 nan 8.270 nan 0.000 0.424 111 c N 0.171 118.817 118.600 0.077 0.000 2.478 111 c HA 0.569 5.136 4.570 -0.006 0.000 0.379 111 c C 1.054 175.226 174.090 0.137 0.000 1.470 111 c CA -0.241 56.116 56.329 0.047 0.000 2.066 111 c CB 0.886 43.369 42.510 -0.046 0.000 2.001 111 c HN 0.839 nan 8.230 nan 0.000 0.550 112 A N 0.808 123.628 122.820 -0.000 0.000 2.498 112 A HA 0.385 4.701 4.320 -0.006 0.000 0.239 112 A C -0.162 177.493 177.584 0.118 0.000 1.068 112 A CA 0.296 52.384 52.037 0.086 0.000 0.766 112 A CB 0.007 18.948 19.000 -0.098 0.000 1.003 112 A HN 0.801 nan 8.150 nan 0.000 0.497 113 Q N 2.577 122.473 119.800 0.161 0.000 2.340 113 Q HA 0.518 4.854 4.340 -0.006 0.000 0.259 113 Q C -2.598 173.460 176.000 0.096 0.000 0.964 113 Q CA -1.603 54.263 55.803 0.105 0.000 0.900 113 Q CB 0.847 29.640 28.738 0.092 0.000 1.228 113 Q HN 0.500 nan 8.270 nan 0.000 0.449 114 P HA 0.253 nan 4.420 nan 0.000 0.272 114 P C -1.215 176.126 177.300 0.068 0.000 1.223 114 P CA -0.125 63.020 63.100 0.075 0.000 0.784 114 P CB 1.289 33.031 31.700 0.069 0.000 0.923 115 S N 0.595 116.336 115.700 0.067 0.000 2.757 115 S HA 0.370 4.836 4.470 -0.006 0.000 0.285 115 S C 0.822 175.453 174.600 0.051 0.000 1.196 115 S CA -0.866 57.368 58.200 0.057 0.000 0.856 115 S CB 1.134 64.371 63.200 0.061 0.000 1.212 115 S HN 0.304 nan 8.310 nan 0.000 0.516 116 R N 0.147 120.672 120.500 0.041 0.000 2.148 116 R HA -0.016 4.321 4.340 -0.006 0.000 0.227 116 R C 1.496 177.810 176.300 0.024 0.000 1.103 116 R CA 1.993 58.112 56.100 0.032 0.000 0.983 116 R CB -0.603 29.711 30.300 0.025 0.000 0.874 116 R HN 0.853 nan 8.270 nan 0.000 0.451 117 T N -2.697 111.876 114.554 0.032 0.000 3.092 117 T HA 0.344 4.690 4.350 -0.006 0.000 0.258 117 T C 0.501 175.224 174.700 0.039 0.000 1.031 117 T CA -0.335 61.779 62.100 0.023 0.000 0.925 117 T CB 0.170 69.060 68.868 0.036 0.000 1.036 117 T HN 0.019 nan 8.240 nan 0.000 0.544 118 I N 1.687 122.292 120.570 0.058 0.000 2.560 118 I HA 0.410 4.577 4.170 -0.006 0.000 0.283 118 I C -1.281 174.892 176.117 0.093 0.000 1.115 118 I CA -0.683 60.666 61.300 0.083 0.000 1.066 118 I CB 1.771 39.837 38.000 0.111 0.000 1.221 118 I HN 0.048 nan 8.210 nan 0.000 0.450 119 Q N 3.140 123.013 119.800 0.122 0.000 2.416 119 Q HA 0.452 4.788 4.340 -0.006 0.000 0.281 119 Q C -0.427 175.715 176.000 0.236 0.000 1.067 119 Q CA -0.716 55.186 55.803 0.164 0.000 0.809 119 Q CB 3.017 31.866 28.738 0.185 0.000 1.418 119 Q HN 0.741 nan 8.270 nan 0.000 0.411 120 T N -1.617 113.054 114.554 0.194 0.000 2.868 120 T HA 0.585 4.932 4.350 -0.006 0.000 0.292 120 T C 0.195 175.016 174.700 0.201 0.000 1.028 120 T CA -0.552 61.659 62.100 0.185 0.000 1.059 120 T CB 0.631 69.565 68.868 0.109 0.000 0.991 120 T HN 0.457 nan 8.240 nan 0.000 0.531 121 I N 1.363 121.997 120.570 0.107 0.000 2.441 121 I HA 0.447 4.614 4.170 -0.006 0.000 0.295 121 I C 0.123 176.173 176.117 -0.110 0.000 0.994 121 I CA -0.145 61.071 61.300 -0.140 0.000 1.144 121 I CB 1.741 39.443 38.000 -0.497 0.000 1.314 121 I HN 0.831 nan 8.210 nan 0.000 0.445 122 S N 6.553 122.174 115.700 -0.131 0.000 2.579 122 S HA 0.426 4.893 4.470 -0.006 0.000 0.275 122 S C -0.070 174.481 174.600 -0.082 0.000 1.345 122 S CA -0.415 57.737 58.200 -0.080 0.000 1.031 122 S CB 0.362 63.518 63.200 -0.074 0.000 0.892 122 S HN 0.494 nan 8.310 nan 0.000 0.529 123 L N 3.403 124.599 121.223 -0.044 0.000 2.399 123 L HA 0.488 4.824 4.340 -0.006 0.000 0.265 123 L C -1.769 175.085 176.870 -0.026 0.000 1.089 123 L CA -1.986 52.837 54.840 -0.028 0.000 0.802 123 L CB 0.574 42.630 42.059 -0.006 0.000 1.180 123 L HN 0.431 nan 8.230 nan 0.000 0.454 124 P HA 0.169 nan 4.420 nan 0.000 0.279 124 P C -1.041 176.251 177.300 -0.013 0.000 1.276 124 P CA -0.537 62.558 63.100 -0.008 0.000 0.801 124 P CB 1.231 32.942 31.700 0.018 0.000 1.127 125 S N -0.070 115.619 115.700 -0.019 0.000 2.632 125 S HA 0.350 4.817 4.470 -0.006 0.000 0.271 125 S C 0.819 175.378 174.600 -0.068 0.000 1.260 125 S CA -0.809 57.367 58.200 -0.040 0.000 1.010 125 S CB -0.021 63.159 63.200 -0.034 0.000 0.965 125 S HN 0.332 nan 8.310 nan 0.000 0.534 126 M N 2.467 121.978 119.600 -0.148 0.000 2.301 126 M HA -0.073 4.404 4.480 -0.006 0.000 0.404 126 M C -0.525 175.624 176.300 -0.252 0.000 1.497 126 M CA 0.808 55.901 55.300 -0.346 0.000 0.867 126 M CB -1.138 31.181 32.600 -0.468 0.000 2.037 126 M HN 0.838 nan 8.290 nan 0.000 0.496 127 Y N 0.115 120.373 120.300 -0.069 0.000 3.225 127 Y HA -0.257 4.290 4.550 -0.006 0.000 0.211 127 Y C 0.439 176.358 175.900 0.033 0.000 1.223 127 Y CA 0.388 58.459 58.100 -0.048 0.000 1.284 127 Y CB -2.351 36.016 38.460 -0.155 0.000 1.367 127 Y HN 0.677 nan 8.280 nan 0.000 0.566 128 N N 2.026 120.810 118.700 0.140 0.000 2.851 128 N HA 0.156 4.893 4.740 -0.006 0.000 0.248 128 N C -1.084 174.473 175.510 0.078 0.000 1.221 128 N CA -0.179 52.923 53.050 0.086 0.000 0.847 128 N CB 0.650 39.158 38.487 0.036 0.000 1.150 128 N HN 0.206 nan 8.380 nan 0.000 0.507 129 D N 1.265 121.719 120.400 0.091 0.000 2.299 129 D HA 0.480 5.117 4.640 -0.006 0.000 0.243 129 D C -2.027 174.293 176.300 0.035 0.000 0.982 129 D CA -1.133 52.908 54.000 0.068 0.000 0.924 129 D CB 1.396 42.254 40.800 0.096 0.000 1.238 129 D HN 0.240 nan 8.370 nan 0.000 0.484 130 P HA 0.054 nan 4.420 nan 0.000 0.271 130 P C -0.187 177.110 177.300 -0.006 0.000 1.233 130 P CA -0.195 62.901 63.100 -0.008 0.000 0.789 130 P CB 0.543 32.232 31.700 -0.018 0.000 0.951 131 Q N 0.414 120.180 119.800 -0.057 0.000 2.368 131 Q HA 0.245 4.581 4.340 -0.006 0.000 0.237 131 Q C 0.033 175.977 176.000 -0.094 0.000 0.987 131 Q CA -0.445 55.280 55.803 -0.129 0.000 0.896 131 Q CB 0.092 28.679 28.738 -0.251 0.000 1.241 131 Q HN 0.416 nan 8.270 nan 0.000 0.485 132 F N -0.893 119.063 119.950 0.011 0.000 2.563 132 F HA 0.392 4.915 4.527 -0.006 0.000 0.363 132 F C 1.228 177.025 175.800 -0.004 0.000 1.123 132 F CA 0.312 58.318 58.000 0.010 0.000 1.307 132 F CB 0.054 39.068 39.000 0.024 0.000 1.115 132 F HN 0.773 nan 8.300 nan 0.000 0.592 133 G N 1.419 110.353 108.800 0.224 0.000 2.234 133 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.235 133 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.235 133 G C 0.293 175.203 174.900 0.016 0.000 0.997 133 G CA -0.062 45.099 45.100 0.103 0.000 0.623 133 G HN 0.963 nan 8.290 nan 0.000 0.514 134 T N 2.247 116.800 114.554 -0.001 0.000 2.930 134 T HA 0.468 4.814 4.350 -0.006 0.000 0.306 134 T C 0.657 175.341 174.700 -0.026 0.000 1.045 134 T CA 0.807 62.892 62.100 -0.025 0.000 1.134 134 T CB 1.282 70.132 68.868 -0.031 0.000 0.961 134 T HN 0.324 nan 8.240 nan 0.000 0.545 135 S N 1.685 117.365 115.700 -0.034 0.000 2.537 135 S HA 0.466 4.933 4.470 -0.006 0.000 0.275 135 S C -0.034 174.536 174.600 -0.049 0.000 1.272 135 S CA -0.791 57.384 58.200 -0.042 0.000 1.050 135 S CB 0.173 63.351 63.200 -0.037 0.000 0.961 135 S HN 0.791 nan 8.310 nan 0.000 0.496 136 c N 2.028 120.589 118.600 -0.065 0.000 3.080 136 c HA 0.647 5.213 4.570 -0.006 0.000 0.307 136 c C -0.162 173.887 174.090 -0.069 0.000 1.311 136 c CA -1.117 55.167 56.329 -0.075 0.000 1.533 136 c CB 1.427 43.868 42.510 -0.114 0.000 1.970 136 c HN 0.972 nan 8.230 nan 0.000 0.467 137 E N 1.556 121.729 120.200 -0.044 0.000 2.212 137 E HA 0.814 5.161 4.350 -0.006 0.000 0.270 137 E C -1.009 175.585 176.600 -0.010 0.000 0.956 137 E CA -0.519 55.871 56.400 -0.016 0.000 0.825 137 E CB 1.413 31.132 29.700 0.032 0.000 1.167 137 E HN 0.724 nan 8.360 nan 0.000 0.400 138 I N -1.409 119.161 120.570 0.000 0.000 2.846 138 I HA 0.676 4.843 4.170 -0.006 0.000 0.307 138 I C -0.876 175.249 176.117 0.014 0.000 1.053 138 I CA -0.855 60.472 61.300 0.045 0.000 1.050 138 I CB 2.517 40.569 38.000 0.087 0.000 1.239 138 I HN 0.459 nan 8.210 nan 0.000 0.439 139 T N 1.780 116.348 114.554 0.024 0.000 2.909 139 T HA 0.832 5.178 4.350 -0.006 0.000 0.299 139 T C -0.338 174.238 174.700 -0.207 0.000 1.073 139 T CA -0.739 61.260 62.100 -0.167 0.000 0.999 139 T CB 1.882 70.626 68.868 -0.207 0.000 1.098 139 T HN 1.251 nan 8.240 nan 0.000 0.477 140 G N 0.174 108.689 108.800 -0.475 0.000 2.489 140 G HA2 0.486 4.442 3.960 -0.006 0.000 0.291 140 G HA3 0.486 4.442 3.960 -0.006 0.000 0.291 140 G C -1.159 173.414 174.900 -0.544 0.000 1.487 140 G CA -0.740 44.153 45.100 -0.345 0.000 0.795 140 G HN 0.527 nan 8.290 nan 0.000 0.513 141 F N 1.497 121.293 119.950 -0.257 0.000 2.645 141 F HA 0.364 4.887 4.527 -0.006 0.000 0.300 141 F C 1.836 177.356 175.800 -0.467 0.000 1.115 141 F CA 0.072 57.829 58.000 -0.406 0.000 1.355 141 F CB 0.524 39.064 39.000 -0.767 0.000 1.026 141 F HN 0.618 nan 8.300 nan 0.000 0.536 142 G N 0.333 109.015 108.800 -0.197 0.000 2.683 142 G HA2 0.083 4.040 3.960 -0.006 0.000 0.260 142 G HA3 0.083 4.040 3.960 -0.006 0.000 0.260 142 G C 0.040 174.925 174.900 -0.025 0.000 1.238 142 G CA -0.675 44.286 45.100 -0.231 0.000 0.934 142 G HN 0.107 nan 8.290 nan 0.000 0.534 143 K N -0.128 120.354 120.400 0.136 0.000 2.485 143 K HA -0.004 4.313 4.320 -0.006 0.000 0.277 143 K C 1.163 177.812 176.600 0.083 0.000 0.990 143 K CA 0.398 56.806 56.287 0.201 0.000 0.994 143 K CB 0.770 33.396 32.500 0.211 0.000 0.906 143 K HN 0.608 nan 8.250 nan 0.000 0.488 144 E N 1.477 121.718 120.200 0.067 0.000 2.318 144 E HA -0.054 4.292 4.350 -0.006 0.000 0.193 144 E C -0.480 176.136 176.600 0.025 0.000 0.998 144 E CA 0.548 56.959 56.400 0.017 0.000 0.859 144 E CB 0.155 29.863 29.700 0.013 0.000 0.812 144 E HN 0.503 nan 8.360 nan 0.000 0.492 145 N N -1.103 117.626 118.700 0.049 0.000 2.308 145 N HA 0.122 4.859 4.740 -0.006 0.000 0.283 145 N C -0.242 175.308 175.510 0.066 0.000 1.105 145 N CA -0.311 52.769 53.050 0.049 0.000 0.840 145 N CB 1.901 40.415 38.487 0.045 0.000 1.633 145 N HN -0.276 nan 8.380 nan 0.000 0.476 146 S N -0.220 115.518 115.700 0.064 0.000 2.392 146 S HA -0.223 4.244 4.470 -0.006 0.000 0.232 146 S C 1.839 176.485 174.600 0.077 0.000 1.041 146 S CA 2.098 60.341 58.200 0.071 0.000 1.026 146 S CB -0.503 62.732 63.200 0.057 0.000 0.845 146 S HN 0.870 nan 8.310 nan 0.000 0.465 147 T N -0.330 114.267 114.554 0.072 0.000 3.113 147 T HA 0.019 4.366 4.350 -0.006 0.000 0.263 147 T C 0.211 174.982 174.700 0.119 0.000 1.143 147 T CA 0.216 62.366 62.100 0.084 0.000 1.090 147 T CB -0.296 68.615 68.868 0.070 0.000 0.922 147 T HN 0.092 nan 8.240 nan 0.000 0.521 148 D N 1.419 121.880 120.400 0.102 0.000 2.357 148 D HA 0.218 4.854 4.640 -0.006 0.000 0.242 148 D C 0.557 176.941 176.300 0.140 0.000 1.153 148 D CA -0.319 53.730 54.000 0.082 0.000 0.918 148 D CB 0.617 41.435 40.800 0.031 0.000 1.181 148 D HN 0.570 nan 8.370 nan 0.000 0.435 149 Y N -1.530 118.765 120.300 -0.008 0.000 2.471 149 Y HA 0.428 4.974 4.550 -0.006 0.000 0.249 149 Y C -0.187 175.635 175.900 -0.129 0.000 1.116 149 Y CA -0.539 57.530 58.100 -0.051 0.000 1.240 149 Y CB 0.283 38.721 38.460 -0.037 0.000 1.251 149 Y HN 0.046 nan 8.280 nan 0.000 0.527 150 L N 0.833 121.808 121.223 -0.414 0.000 2.319 150 L HA 0.445 4.782 4.340 -0.006 0.000 0.267 150 L C -0.979 175.785 176.870 -0.177 0.000 1.011 150 L CA -1.388 53.228 54.840 -0.373 0.000 0.818 150 L CB 1.471 43.275 42.059 -0.425 0.000 1.316 150 L HN -0.083 nan 8.230 nan 0.000 0.432 151 Y N 1.145 121.421 120.300 -0.040 0.000 2.307 151 Y HA 0.304 4.850 4.550 -0.007 0.000 0.324 151 Y C -1.687 174.211 175.900 -0.003 0.000 1.238 151 Y CA -2.990 55.101 58.100 -0.014 0.000 1.280 151 Y CB -0.336 38.100 38.460 -0.039 0.000 1.248 151 Y HN 0.322 nan 8.280 nan 0.000 0.508 152 P HA -0.035 nan 4.420 nan 0.000 0.268 152 P C 0.164 177.599 177.300 0.225 0.000 1.208 152 P CA 0.063 63.299 63.100 0.226 0.000 0.777 152 P CB 1.077 32.949 31.700 0.286 0.000 0.875 153 E N 0.212 120.514 120.200 0.170 0.000 2.400 153 E HA -0.039 4.307 4.350 -0.006 0.000 0.195 153 E C 0.417 177.138 176.600 0.202 0.000 1.012 153 E CA 0.639 57.099 56.400 0.101 0.000 0.875 153 E CB 0.117 29.827 29.700 0.016 0.000 0.859 153 E HN 0.366 nan 8.360 nan 0.000 0.498 154 Q N 0.326 120.283 119.800 0.262 0.000 2.316 154 Q HA 0.367 4.703 4.340 -0.006 0.000 0.264 154 Q C -1.082 175.107 176.000 0.315 0.000 0.987 154 Q CA -0.880 55.087 55.803 0.272 0.000 0.852 154 Q CB 1.121 29.844 28.738 -0.025 0.000 1.287 154 Q HN 0.189 nan 8.270 nan 0.000 0.448 155 L N 3.084 124.311 121.223 0.007 0.000 2.554 155 L HA 0.088 4.424 4.340 -0.006 0.000 0.293 155 L C -0.740 175.944 176.870 -0.311 0.000 1.252 155 L CA 1.382 55.825 54.840 -0.661 0.000 0.862 155 L CB 0.219 41.851 42.059 -0.711 0.000 1.113 155 L HN 0.721 nan 8.230 nan 0.000 0.510 156 K N 4.071 124.182 120.400 -0.483 0.000 2.395 156 K HA 0.769 5.085 4.320 -0.006 0.000 0.245 156 K C -1.022 175.371 176.600 -0.344 0.000 1.017 156 K CA -0.893 55.164 56.287 -0.382 0.000 0.852 156 K CB 2.151 34.386 32.500 -0.441 0.000 1.311 156 K HN 0.648 nan 8.250 nan 0.000 0.452 157 M N -1.782 117.664 119.600 -0.257 0.000 2.618 157 M HA 0.632 5.109 4.480 -0.006 0.000 0.281 157 M C -0.732 175.483 176.300 -0.141 0.000 1.267 157 M CA -0.423 54.771 55.300 -0.177 0.000 0.845 157 M CB 2.280 34.800 32.600 -0.133 0.000 1.732 157 M HN 0.462 nan 8.290 nan 0.000 0.461 158 T N -0.145 114.354 114.554 -0.092 0.000 2.739 158 T HA 0.772 5.118 4.350 -0.006 0.000 0.303 158 T C -1.965 172.705 174.700 -0.051 0.000 1.389 158 T CA -0.584 61.471 62.100 -0.074 0.000 1.001 158 T CB 1.761 70.585 68.868 -0.074 0.000 1.436 158 T HN 0.738 nan 8.240 nan 0.000 0.500 159 V N 2.851 122.734 119.914 -0.051 0.000 2.487 159 V HA 0.773 4.889 4.120 -0.006 0.000 0.298 159 V C 0.005 176.064 176.094 -0.059 0.000 1.028 159 V CA -0.497 61.774 62.300 -0.049 0.000 0.860 159 V CB 1.239 33.036 31.823 -0.043 0.000 0.991 159 V HN 0.835 nan 8.190 nan 0.000 0.427 160 V N 2.255 122.129 119.914 -0.066 0.000 3.126 160 V HA 0.729 4.845 4.120 -0.006 0.000 0.314 160 V C -0.713 175.335 176.094 -0.078 0.000 1.138 160 V CA -1.142 61.114 62.300 -0.074 0.000 1.034 160 V CB 2.306 34.097 31.823 -0.053 0.000 1.075 160 V HN 0.731 nan 8.190 nan 0.000 0.442 161 K N 1.434 121.787 120.400 -0.078 0.000 2.221 161 K HA 0.599 4.915 4.320 -0.006 0.000 0.258 161 K C -1.400 175.186 176.600 -0.024 0.000 0.944 161 K CA -0.912 55.344 56.287 -0.052 0.000 0.823 161 K CB 2.034 34.504 32.500 -0.051 0.000 1.113 161 K HN 0.487 nan 8.250 nan 0.000 0.431 162 L N 3.562 124.787 121.223 0.003 0.000 2.455 162 L HA 0.221 4.557 4.340 -0.006 0.000 0.272 162 L C -0.132 176.803 176.870 0.107 0.000 1.174 162 L CA 0.424 55.290 54.840 0.042 0.000 0.869 162 L CB 0.115 42.208 42.059 0.055 0.000 1.130 162 L HN 0.492 nan 8.230 nan 0.000 0.474 163 I N 2.572 123.203 120.570 0.101 0.000 2.412 163 I HA 0.267 4.434 4.170 -0.006 0.000 0.296 163 I C 0.352 176.506 176.117 0.062 0.000 0.987 163 I CA -0.538 60.809 61.300 0.080 0.000 1.180 163 I CB 1.837 39.894 38.000 0.096 0.000 1.340 163 I HN 0.731 nan 8.210 nan 0.000 0.455 164 S N 3.425 119.054 115.700 -0.118 0.000 2.572 164 S HA 0.043 4.510 4.470 -0.006 0.000 0.279 164 S C 1.029 175.616 174.600 -0.022 0.000 1.341 164 S CA -0.109 57.990 58.200 -0.168 0.000 1.043 164 S CB 0.638 63.372 63.200 -0.776 0.000 0.887 164 S HN 0.607 nan 8.310 nan 0.000 0.516 165 H N 1.516 120.555 119.070 -0.052 0.000 2.353 165 H HA -0.066 4.486 4.556 -0.006 0.000 0.298 165 H C 2.328 177.615 175.328 -0.069 0.000 1.103 165 H CA 2.258 58.292 56.048 -0.023 0.000 1.293 165 H CB -0.132 29.636 29.762 0.010 0.000 1.372 165 H HN 0.648 nan 8.280 nan 0.000 0.501 166 R N 0.755 121.248 120.500 -0.011 0.000 2.096 166 R HA -0.204 4.133 4.340 -0.006 0.000 0.240 166 R C 2.187 178.373 176.300 -0.190 0.000 1.139 166 R CA 2.093 58.135 56.100 -0.096 0.000 0.952 166 R CB -0.170 30.047 30.300 -0.139 0.000 0.854 166 R HN 0.539 nan 8.270 nan 0.000 0.436 167 E N -0.535 119.498 120.200 -0.278 0.000 2.072 167 E HA -0.179 4.167 4.350 -0.006 0.000 0.190 167 E C 2.014 178.282 176.600 -0.553 0.000 0.982 167 E CA 1.161 57.290 56.400 -0.452 0.000 0.803 167 E CB -0.188 29.273 29.700 -0.399 0.000 0.755 167 E HN 0.385 nan 8.360 nan 0.000 0.453 168 c N 1.070 119.535 118.600 -0.226 0.000 2.422 168 c HA -0.052 4.514 4.570 -0.006 0.000 0.279 168 c C 1.260 175.379 174.090 0.048 0.000 1.305 168 c CA 0.580 56.902 56.329 -0.011 0.000 1.757 168 c CB -0.739 41.778 42.510 0.011 0.000 1.962 168 c HN 0.412 nan 8.230 nan 0.000 0.499 169 Q N -0.506 119.278 119.800 -0.026 0.000 2.963 169 Q HA 0.156 4.492 4.340 -0.006 0.000 0.262 169 Q C 0.582 176.590 176.000 0.014 0.000 1.318 169 Q CA -0.190 55.639 55.803 0.043 0.000 1.089 169 Q CB -0.149 28.613 28.738 0.040 0.000 1.424 169 Q HN 0.711 nan 8.270 nan 0.000 0.560 170 H N -0.261 118.849 119.070 0.067 0.000 3.193 170 H HA -0.358 4.194 4.556 -0.006 0.000 0.267 170 H C 0.390 175.709 175.328 -0.015 0.000 0.977 170 H CA 1.543 57.610 56.048 0.031 0.000 1.040 170 H CB -0.125 29.659 29.762 0.038 0.000 1.297 170 H HN 0.517 nan 8.280 nan 0.000 0.422 171 Y N -0.928 119.327 120.300 -0.075 0.000 2.993 171 Y HA -0.067 4.480 4.550 -0.006 0.000 0.218 171 Y C 1.583 177.277 175.900 -0.344 0.000 0.928 171 Y CA 0.879 58.793 58.100 -0.311 0.000 0.974 171 Y CB -0.449 37.883 38.460 -0.214 0.000 1.080 171 Y HN -0.010 nan 8.280 nan 0.000 0.464 172 Y N -0.217 120.236 120.300 0.255 0.000 2.588 172 Y HA 0.401 4.948 4.550 -0.006 0.000 0.247 172 Y C 1.096 177.087 175.900 0.151 0.000 1.157 172 Y CA -0.320 57.900 58.100 0.200 0.000 1.215 172 Y CB 0.280 38.900 38.460 0.266 0.000 1.245 172 Y HN 0.528 nan 8.280 nan 0.000 0.534 173 G N 0.486 109.424 108.800 0.230 0.000 2.578 173 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.275 173 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.275 173 G C 1.030 176.021 174.900 0.153 0.000 1.271 173 G CA 0.333 45.525 45.100 0.154 0.000 0.941 173 G HN 0.201 nan 8.290 nan 0.000 0.564 174 S N 1.198 116.968 115.700 0.117 0.000 2.720 174 S HA 0.101 4.568 4.470 -0.006 0.000 0.222 174 S C 1.781 176.459 174.600 0.130 0.000 0.958 174 S CA 1.129 59.394 58.200 0.109 0.000 0.943 174 S CB -0.086 63.159 63.200 0.075 0.000 0.779 174 S HN 0.499 nan 8.310 nan 0.000 0.526 175 E N 0.727 121.026 120.200 0.164 0.000 2.152 175 E HA -0.012 4.334 4.350 -0.006 0.000 0.192 175 E C 0.381 177.108 176.600 0.211 0.000 0.983 175 E CA 0.537 57.016 56.400 0.132 0.000 0.818 175 E CB 0.057 29.816 29.700 0.097 0.000 0.758 175 E HN 0.260 nan 8.360 nan 0.000 0.467 176 V N 3.006 123.086 119.914 0.277 0.000 2.508 176 V HA 0.047 4.163 4.120 -0.006 0.000 0.281 176 V C 0.725 176.918 176.094 0.166 0.000 1.041 176 V CA 0.016 62.451 62.300 0.225 0.000 1.016 176 V CB 1.054 32.933 31.823 0.092 0.000 0.984 176 V HN 0.249 nan 8.190 nan 0.000 0.478 177 T N 0.359 115.034 114.554 0.201 0.000 2.919 177 T HA 0.274 4.620 4.350 -0.006 0.000 0.282 177 T C 1.343 176.240 174.700 0.327 0.000 1.020 177 T CA 0.164 62.401 62.100 0.227 0.000 0.994 177 T CB 1.439 70.443 68.868 0.227 0.000 1.180 177 T HN 0.739 nan 8.240 nan 0.000 0.566 178 T N -1.775 112.932 114.554 0.255 0.000 2.962 178 T HA 0.010 4.357 4.350 -0.006 0.000 0.270 178 T C 1.294 175.996 174.700 0.003 0.000 1.088 178 T CA 0.728 62.909 62.100 0.136 0.000 1.127 178 T CB -0.487 68.396 68.868 0.025 0.000 0.883 178 T HN 0.656 nan 8.240 nan 0.000 0.493 179 K N 0.413 120.869 120.400 0.093 0.000 2.437 179 K HA 0.362 4.679 4.320 -0.006 0.000 0.198 179 K C 0.195 176.906 176.600 0.186 0.000 1.024 179 K CA 0.037 56.367 56.287 0.071 0.000 1.148 179 K CB 0.012 32.620 32.500 0.179 0.000 0.860 179 K HN 0.483 nan 8.250 nan 0.000 0.515 180 M N 0.438 120.152 119.600 0.190 0.000 2.716 180 M HA 0.461 4.938 4.480 -0.006 0.000 0.307 180 M C -1.011 175.400 176.300 0.186 0.000 1.223 180 M CA -0.944 54.457 55.300 0.169 0.000 0.871 180 M CB 2.058 34.736 32.600 0.130 0.000 1.739 180 M HN -0.104 nan 8.290 nan 0.000 0.475 181 L N 0.523 121.824 121.223 0.131 0.000 2.431 181 L HA 0.580 4.916 4.340 -0.006 0.000 0.266 181 L C -1.530 175.409 176.870 0.113 0.000 0.978 181 L CA -0.601 54.334 54.840 0.157 0.000 0.822 181 L CB 2.055 44.208 42.059 0.158 0.000 1.310 181 L HN 0.828 nan 8.230 nan 0.000 0.409 182 c N 3.046 121.689 118.600 0.071 0.000 2.366 182 c HA 0.948 5.514 4.570 -0.006 0.000 0.345 182 c C 0.303 174.474 174.090 0.136 0.000 1.209 182 c CA -0.524 55.872 56.329 0.112 0.000 2.050 182 c CB 0.797 43.364 42.510 0.094 0.000 2.359 182 c HN 0.847 nan 8.230 nan 0.000 0.527 183 A N 1.263 124.195 122.820 0.187 0.000 2.517 183 A HA 0.948 5.265 4.320 -0.006 0.000 0.297 183 A C -0.490 177.165 177.584 0.118 0.000 1.050 183 A CA 0.342 52.431 52.037 0.086 0.000 0.694 183 A CB 1.199 20.148 19.000 -0.085 0.000 1.277 183 A HN 1.624 nan 8.150 nan 0.000 0.400 184 A N 0.447 123.272 122.820 0.008 0.000 4.834 184 A HA 0.628 4.945 4.320 -0.006 0.000 0.203 184 A C -0.015 177.434 177.584 -0.225 0.000 0.816 184 A CA 0.093 52.085 52.037 -0.075 0.000 0.730 184 A CB -0.309 18.626 19.000 -0.108 0.000 1.852 184 A HN 0.941 nan 8.150 nan 0.000 0.922 185 Q N -1.052 118.476 119.800 -0.453 0.000 2.145 185 Q HA -0.295 4.041 4.340 -0.006 0.000 0.232 185 Q C -0.576 175.356 176.000 -0.113 0.000 0.939 185 Q CA 1.889 57.556 55.803 -0.226 0.000 1.016 185 Q CB -1.315 27.376 28.738 -0.078 0.000 1.449 185 Q HN 0.713 nan 8.270 nan 0.000 0.595 186 W N -1.531 119.761 121.300 -0.013 0.000 4.551 186 W HA -0.320 4.337 4.660 -0.006 0.000 0.343 186 W C 1.103 177.611 176.519 -0.017 0.000 1.269 186 W CA 1.034 58.366 57.345 -0.023 0.000 0.799 186 W CB -1.874 27.564 29.460 -0.036 0.000 2.352 186 W HN 0.200 nan 8.180 nan 0.000 1.462 187 K N -1.199 119.228 120.400 0.044 0.000 2.354 187 K HA 0.139 4.455 4.320 -0.006 0.000 0.194 187 K C 1.048 177.659 176.600 0.019 0.000 1.045 187 K CA 1.004 57.316 56.287 0.041 0.000 1.026 187 K CB 0.996 33.503 32.500 0.011 0.000 0.866 187 K HN 0.059 nan 8.250 nan 0.000 0.530 188 T N 0.097 114.650 114.554 -0.002 0.000 2.906 188 T HA 0.382 4.728 4.350 -0.006 0.000 0.295 188 T C -1.994 172.714 174.700 0.014 0.000 1.061 188 T CA -0.607 61.488 62.100 -0.009 0.000 1.000 188 T CB 1.871 70.715 68.868 -0.040 0.000 1.103 188 T HN -0.020 nan 8.240 nan 0.000 0.486 189 D N 0.212 120.627 120.400 0.024 0.000 2.710 189 D HA 0.370 5.007 4.640 -0.006 0.000 0.276 189 D C -0.600 175.732 176.300 0.054 0.000 1.267 189 D CA -0.193 53.843 54.000 0.060 0.000 0.772 189 D CB 1.780 42.632 40.800 0.087 0.000 1.299 189 D HN 0.680 nan 8.370 nan 0.000 0.421 190 S N -0.358 115.393 115.700 0.085 0.000 2.624 190 S HA 0.709 5.175 4.470 -0.006 0.000 0.263 190 S C 0.161 174.787 174.600 0.044 0.000 1.287 190 S CA -0.405 57.833 58.200 0.063 0.000 0.990 190 S CB 1.342 64.587 63.200 0.075 0.000 0.950 190 S HN 0.691 nan 8.310 nan 0.000 0.561 191 c N -0.037 118.588 118.600 0.042 0.000 3.320 191 c HA 0.454 5.021 4.570 -0.006 0.000 0.335 191 c C -0.788 173.348 174.090 0.078 0.000 1.430 191 c CA -0.564 55.801 56.329 0.060 0.000 1.271 191 c CB 1.092 43.641 42.510 0.066 0.000 1.609 191 c HN 1.101 nan 8.230 nan 0.000 0.457 192 Q N 0.754 120.624 119.800 0.117 0.000 2.308 192 Q HA 0.356 4.692 4.340 -0.006 0.000 0.313 192 Q C 1.135 177.234 176.000 0.165 0.000 1.075 192 Q CA 2.008 57.909 55.803 0.163 0.000 0.995 192 Q CB 0.119 28.982 28.738 0.207 0.000 1.107 192 Q HN 1.700 nan 8.270 nan 0.000 0.380 193 G N 3.813 112.679 108.800 0.109 0.000 2.259 193 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.217 193 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.217 193 G C 0.409 175.310 174.900 0.001 0.000 1.001 193 G CA 0.197 45.237 45.100 -0.101 0.000 0.627 193 G HN 0.730 nan 8.290 nan 0.000 0.501 194 D N 1.176 121.597 120.400 0.035 0.000 2.323 194 D HA 0.185 4.821 4.640 -0.006 0.000 0.209 194 D C 1.438 177.798 176.300 0.100 0.000 0.973 194 D CA 0.773 54.822 54.000 0.081 0.000 0.874 194 D CB 0.058 40.891 40.800 0.055 0.000 0.930 194 D HN 0.368 nan 8.370 nan 0.000 0.521 195 S N -0.651 115.084 115.700 0.059 0.000 2.558 195 S HA 0.267 4.733 4.470 -0.006 0.000 0.291 195 S C 1.594 176.149 174.600 -0.075 0.000 1.306 195 S CA 0.841 59.042 58.200 0.001 0.000 1.056 195 S CB 0.941 64.153 63.200 0.019 0.000 0.836 195 S HN 0.477 nan 8.310 nan 0.000 0.504 196 G N 2.065 110.803 108.800 -0.103 0.000 2.320 196 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.242 196 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.242 196 G C 0.475 175.386 174.900 0.018 0.000 1.033 196 G CA 0.122 45.162 45.100 -0.101 0.000 0.620 196 G HN 1.134 nan 8.290 nan 0.000 0.517 197 G N 0.952 109.820 108.800 0.113 0.000 2.621 197 G HA2 0.616 4.573 3.960 -0.006 0.000 0.271 197 G HA3 0.616 4.573 3.960 -0.006 0.000 0.271 197 G C -2.307 172.735 174.900 0.237 0.000 1.236 197 G CA -0.279 44.960 45.100 0.232 0.000 0.958 197 G HN 0.390 nan 8.290 nan 0.000 0.512 198 P HA 0.263 nan 4.420 nan 0.000 0.290 198 P C -0.892 176.507 177.300 0.164 0.000 1.276 198 P CA -0.593 62.639 63.100 0.220 0.000 0.808 198 P CB 1.851 33.729 31.700 0.297 0.000 0.966 199 L N 5.237 126.496 121.223 0.059 0.000 2.270 199 L HA 0.268 4.605 4.340 -0.006 0.000 0.286 199 L C -0.750 176.060 176.870 -0.100 0.000 1.059 199 L CA -0.470 54.306 54.840 -0.107 0.000 0.839 199 L CB 0.473 42.294 42.059 -0.396 0.000 1.221 199 L HN 0.059 nan 8.230 nan 0.000 0.431 200 V N 4.717 124.586 119.914 -0.074 0.000 2.383 200 V HA 0.318 4.434 4.120 -0.006 0.000 0.275 200 V C -0.158 175.874 176.094 -0.104 0.000 1.036 200 V CA -0.435 61.790 62.300 -0.124 0.000 0.889 200 V CB 0.943 32.680 31.823 -0.143 0.000 0.985 200 V HN 0.834 nan 8.190 nan 0.000 0.459 201 c N 3.484 122.017 118.600 -0.112 0.000 2.351 201 c HA 0.469 5.036 4.570 -0.006 0.000 0.326 201 c C 0.909 174.952 174.090 -0.078 0.000 1.272 201 c CA -0.691 55.588 56.329 -0.083 0.000 1.650 201 c CB 1.168 43.636 42.510 -0.070 0.000 2.257 201 c HN 0.843 nan 8.230 nan 0.000 0.505 202 S N 3.385 119.052 115.700 -0.056 0.000 2.423 202 S HA 0.369 4.836 4.470 -0.006 0.000 0.302 202 S C -0.565 174.011 174.600 -0.041 0.000 1.143 202 S CA -0.216 57.956 58.200 -0.046 0.000 1.080 202 S CB -0.460 62.725 63.200 -0.026 0.000 1.081 202 S HN 0.659 nan 8.310 nan 0.000 0.522 203 L N 5.801 126.997 121.223 -0.045 0.000 2.316 203 L HA 0.423 4.760 4.340 -0.006 0.000 0.280 203 L C 0.001 176.853 176.870 -0.030 0.000 1.006 203 L CA -0.318 54.500 54.840 -0.036 0.000 0.836 203 L CB 0.631 42.668 42.059 -0.037 0.000 1.221 203 L HN 0.843 nan 8.230 nan 0.000 0.418 204 Q N 3.715 123.500 119.800 -0.025 0.000 2.463 204 Q HA -0.206 4.130 4.340 -0.006 0.000 0.299 204 Q C 0.795 176.785 176.000 -0.018 0.000 1.353 204 Q CA 0.733 56.524 55.803 -0.020 0.000 0.828 204 Q CB -1.766 26.961 28.738 -0.018 0.000 1.157 204 Q HN 1.225 nan 8.270 nan 0.000 0.436 205 G N 0.008 108.798 108.800 -0.017 0.000 2.246 205 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.273 205 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.273 205 G C -0.150 174.742 174.900 -0.014 0.000 1.055 205 G CA 0.633 45.726 45.100 -0.012 0.000 0.851 205 G HN 0.489 nan 8.290 nan 0.000 0.500 206 R N -0.962 119.524 120.500 -0.024 0.000 2.561 206 R HA 0.527 4.863 4.340 -0.006 0.000 0.266 206 R C -0.008 176.255 176.300 -0.061 0.000 1.091 206 R CA -1.099 54.980 56.100 -0.034 0.000 0.927 206 R CB 0.548 30.828 30.300 -0.034 0.000 1.240 206 R HN 0.087 nan 8.270 nan 0.000 0.449 207 M N 3.069 122.618 119.600 -0.084 0.000 2.184 207 M HA 0.226 4.702 4.480 -0.006 0.000 0.351 207 M C -0.632 175.526 176.300 -0.237 0.000 1.395 207 M CA 0.467 55.666 55.300 -0.169 0.000 1.117 207 M CB 0.774 33.244 32.600 -0.217 0.000 1.708 207 M HN 0.587 nan 8.290 nan 0.000 0.468 208 T N 3.784 118.204 114.554 -0.224 0.000 2.886 208 T HA 0.449 4.796 4.350 -0.006 0.000 0.292 208 T C -0.516 174.065 174.700 -0.198 0.000 1.012 208 T CA -0.663 61.328 62.100 -0.182 0.000 0.982 208 T CB 2.091 70.899 68.868 -0.101 0.000 1.018 208 T HN 0.540 nan 8.240 nan 0.000 0.451 209 L N 3.394 124.513 121.223 -0.173 0.000 2.401 209 L HA 0.312 4.648 4.340 -0.006 0.000 0.283 209 L C 1.280 178.117 176.870 -0.055 0.000 1.151 209 L CA 0.668 55.429 54.840 -0.132 0.000 0.942 209 L CB -0.237 41.757 42.059 -0.109 0.000 1.283 209 L HN 0.746 nan 8.230 nan 0.000 0.442 210 T N 2.373 116.892 114.554 -0.059 0.000 2.978 210 T HA 0.277 4.623 4.350 -0.006 0.000 0.262 210 T C 0.634 175.342 174.700 0.014 0.000 1.063 210 T CA 0.793 62.881 62.100 -0.020 0.000 1.140 210 T CB 0.084 68.922 68.868 -0.049 0.000 0.886 210 T HN 0.684 nan 8.240 nan 0.000 0.470 211 G N -0.102 108.698 108.800 -0.000 0.000 2.690 211 G HA2 0.685 4.641 3.960 -0.006 0.000 0.291 211 G HA3 0.685 4.641 3.960 -0.006 0.000 0.291 211 G C -1.828 173.150 174.900 0.130 0.000 1.403 211 G CA -0.729 44.414 45.100 0.073 0.000 0.864 211 G HN 0.255 nan 8.290 nan 0.000 0.480 212 I N 0.873 121.564 120.570 0.201 0.000 2.478 212 I HA 0.224 4.390 4.170 -0.006 0.000 0.287 212 I C -0.029 176.203 176.117 0.193 0.000 1.042 212 I CA -1.025 60.370 61.300 0.159 0.000 1.067 212 I CB 2.318 40.338 38.000 0.033 0.000 1.233 212 I HN 0.166 nan 8.210 nan 0.000 0.431 213 V N 5.061 125.091 119.914 0.193 0.000 2.539 213 V HA -0.068 4.048 4.120 -0.006 0.000 0.300 213 V C 0.926 176.953 176.094 -0.111 0.000 1.019 213 V CA 0.845 63.114 62.300 -0.052 0.000 1.160 213 V CB 0.715 32.560 31.823 0.035 0.000 0.901 213 V HN 0.981 nan 8.190 nan 0.000 0.481 214 S N 5.095 120.650 115.700 -0.242 0.000 3.066 214 S HA 0.338 4.804 4.470 -0.006 0.000 0.235 214 S C -0.017 174.680 174.600 0.161 0.000 0.995 214 S CA 0.017 58.222 58.200 0.009 0.000 0.835 214 S CB 0.540 63.803 63.200 0.105 0.000 0.814 214 S HN 0.887 nan 8.310 nan 0.000 0.594 215 W N -0.107 121.097 121.300 -0.160 0.000 3.005 215 W HA 0.646 5.302 4.660 -0.006 0.000 0.343 215 W C -0.532 175.884 176.519 -0.172 0.000 1.243 215 W CA -0.600 56.678 57.345 -0.111 0.000 1.186 215 W CB 0.386 29.836 29.460 -0.016 0.000 1.453 215 W HN 0.524 nan 8.180 nan 0.000 0.575 216 G N 1.027 109.959 108.800 0.219 0.000 2.506 216 G HA2 0.460 4.416 3.960 -0.006 0.000 0.292 216 G HA3 0.460 4.416 3.960 -0.006 0.000 0.292 216 G C -2.107 172.954 174.900 0.268 0.000 1.425 216 G CA -1.136 44.030 45.100 0.111 0.000 0.788 216 G HN 0.650 nan 8.290 nan 0.000 0.490 220 c N 0.050 118.688 118.600 0.063 0.000 2.446 220 c HA 0.749 5.315 4.570 -0.006 0.000 0.329 220 c C 0.956 175.092 174.090 0.077 0.000 1.166 220 c CA 0.504 56.875 56.329 0.071 0.000 1.341 220 c CB 0.128 42.678 42.510 0.066 0.000 1.970 220 c HN 2.490 nan 8.230 nan 0.000 0.452 221 A N 3.081 125.968 122.820 0.112 0.000 2.791 221 A HA -0.160 4.156 4.320 -0.006 0.000 0.292 221 A C 0.412 178.084 177.584 0.147 0.000 1.487 221 A CA 1.268 53.403 52.037 0.163 0.000 0.760 221 A CB -1.936 17.135 19.000 0.119 0.000 1.031 221 A HN 0.840 nan 8.150 nan 0.000 0.503 222 L N -1.321 119.940 121.223 0.063 0.000 2.543 222 L HA 0.209 4.546 4.340 -0.006 0.000 0.181 222 L C 1.540 178.164 176.870 -0.411 0.000 1.437 222 L CA 0.112 54.887 54.840 -0.108 0.000 3.059 222 L CB -0.571 41.412 42.059 -0.127 0.000 2.916 222 L HN 0.429 nan 8.230 nan 0.000 1.037 223 D N 0.644 119.704 120.400 -2.233 0.000 2.963 223 D HA -0.186 4.450 4.640 -0.006 0.000 0.217 223 D C -0.124 175.401 176.300 -1.293 0.000 1.171 223 D CA 1.250 54.288 54.000 -1.603 0.000 0.727 223 D CB -0.602 39.624 40.800 -0.957 0.000 1.048 223 D HN 0.201 nan 8.370 nan 0.000 0.404 224 K N -0.217 119.623 120.400 -0.932 0.000 2.827 224 K HA 0.313 4.629 4.320 -0.006 0.000 0.186 224 K C -2.608 173.972 176.600 -0.032 0.000 1.093 224 K CA -1.541 54.446 56.287 -0.500 0.000 0.993 224 K CB 1.782 34.118 32.500 -0.272 0.000 1.199 224 K HN 0.016 nan 8.250 nan 0.000 0.598 225 P HA 0.063 nan 4.420 nan 0.000 0.272 225 P C 0.496 177.913 177.300 0.196 0.000 1.230 225 P CA -0.206 63.065 63.100 0.284 0.000 0.788 225 P CB 0.692 32.566 31.700 0.289 0.000 0.949 226 G N 0.411 109.286 108.800 0.126 0.000 2.441 226 G HA2 0.385 4.341 3.960 -0.006 0.000 0.243 226 G HA3 0.385 4.341 3.960 -0.006 0.000 0.243 226 G C -0.677 174.072 174.900 -0.252 0.000 1.281 226 G CA -0.181 44.873 45.100 -0.077 0.000 0.854 226 G HN 0.331 nan 8.290 nan 0.000 0.560 227 V N 2.340 121.817 119.914 -0.728 0.000 2.513 227 V HA 0.505 4.622 4.120 -0.006 0.000 0.299 227 V C -0.930 174.659 176.094 -0.842 0.000 1.035 227 V CA -0.735 61.052 62.300 -0.854 0.000 0.889 227 V CB 1.154 31.881 31.823 -1.826 0.000 0.988 227 V HN 0.638 nan 8.190 nan 0.000 0.440 228 Y N 0.456 120.615 120.300 -0.236 0.000 2.499 228 Y HA 0.508 5.055 4.550 -0.006 0.000 0.347 228 Y C 0.748 176.627 175.900 -0.035 0.000 0.987 228 Y CA -0.943 57.102 58.100 -0.093 0.000 1.044 228 Y CB 1.798 40.231 38.460 -0.045 0.000 1.245 228 Y HN 0.533 nan 8.280 nan 0.000 0.461 229 T N 2.605 117.228 114.554 0.115 0.000 2.888 229 T HA 0.131 4.478 4.350 -0.006 0.000 0.301 229 T C 0.300 175.092 174.700 0.153 0.000 1.001 229 T CA -0.310 61.842 62.100 0.087 0.000 1.147 229 T CB 0.043 68.858 68.868 -0.088 0.000 0.931 229 T HN 0.383 nan 8.240 nan 0.000 0.541 230 R N 3.525 124.162 120.500 0.229 0.000 2.608 230 R HA 0.216 4.553 4.340 -0.006 0.000 0.277 230 R C 1.162 177.682 176.300 0.366 0.000 1.341 230 R CA -0.257 55.974 56.100 0.218 0.000 1.199 230 R CB -0.288 30.044 30.300 0.054 0.000 1.156 230 R HN 0.509 nan 8.270 nan 0.000 0.558 231 V N 1.678 121.748 119.914 0.261 0.000 2.546 231 V HA -0.279 3.838 4.120 -0.006 0.000 0.254 231 V C 2.093 178.377 176.094 0.318 0.000 1.076 231 V CA 2.314 64.778 62.300 0.274 0.000 1.087 231 V CB -0.283 31.623 31.823 0.137 0.000 0.674 231 V HN 0.810 nan 8.190 nan 0.000 0.470 232 S N -0.978 114.893 115.700 0.285 0.000 2.603 232 S HA -0.143 4.323 4.470 -0.006 0.000 0.229 232 S C 1.335 176.080 174.600 0.241 0.000 0.972 232 S CA 0.958 59.294 58.200 0.227 0.000 0.935 232 S CB -0.464 62.868 63.200 0.221 0.000 0.769 232 S HN 0.740 nan 8.310 nan 0.000 0.536 233 H N -0.893 118.268 119.070 0.152 0.000 2.592 233 H HA 0.447 4.999 4.556 -0.006 0.000 0.279 233 H C -0.361 174.827 175.328 -0.234 0.000 1.089 233 H CA -0.630 55.443 56.048 0.041 0.000 1.150 233 H CB 0.094 29.901 29.762 0.074 0.000 1.575 233 H HN 0.505 nan 8.280 nan 0.000 0.547 234 F N -0.728 119.332 119.950 0.183 0.000 2.825 234 F HA 0.189 4.713 4.527 -0.005 0.000 0.322 234 F C 1.126 177.055 175.800 0.216 0.000 1.127 234 F CA 0.014 58.141 58.000 0.211 0.000 1.164 234 F CB 0.411 39.520 39.000 0.181 0.000 1.101 234 F HN 0.003 nan 8.300 nan 0.000 0.529 235 L N 0.544 121.881 121.223 0.191 0.000 2.265 235 L HA -0.092 4.244 4.340 -0.006 0.000 0.215 235 L C -0.845 176.080 176.870 0.092 0.000 1.117 235 L CA 1.042 55.948 54.840 0.110 0.000 0.782 235 L CB -1.497 40.560 42.059 -0.003 0.000 0.914 235 L HN 0.026 nan 8.230 nan 0.000 0.441 236 P HA -0.124 nan 4.420 nan 0.000 0.222 236 P C 1.295 178.684 177.300 0.148 0.000 1.157 236 P CA 0.756 63.902 63.100 0.077 0.000 0.816 236 P CB 0.009 31.745 31.700 0.061 0.000 0.813 237 W N 0.722 122.092 121.300 0.117 0.000 2.355 237 W HA -0.149 4.507 4.660 -0.006 0.000 0.309 237 W C 1.862 178.501 176.519 0.200 0.000 1.206 237 W CA 1.475 58.945 57.345 0.209 0.000 1.284 237 W CB -0.719 28.939 29.460 0.330 0.000 1.145 237 W HN -0.229 nan 8.180 nan 0.000 0.502 238 I N 0.412 121.158 120.570 0.293 0.000 2.202 238 I HA -0.292 3.874 4.170 -0.006 0.000 0.242 238 I C 2.673 178.661 176.117 -0.214 0.000 1.091 238 I CA 1.317 62.611 61.300 -0.008 0.000 1.368 238 I CB -0.733 37.345 38.000 0.130 0.000 1.058 238 I HN -0.104 nan 8.210 nan 0.000 0.410 239 R N 0.842 121.271 120.500 -0.118 0.000 2.091 239 R HA -0.172 4.165 4.340 -0.006 0.000 0.238 239 R C 2.592 178.755 176.300 -0.227 0.000 1.136 239 R CA 1.947 57.952 56.100 -0.159 0.000 0.959 239 R CB -0.789 29.455 30.300 -0.092 0.000 0.856 239 R HN 0.522 nan 8.270 nan 0.000 0.437 240 S N 0.262 115.811 115.700 -0.251 0.000 2.370 240 S HA -0.178 4.289 4.470 -0.006 0.000 0.226 240 S C 1.566 175.835 174.600 -0.551 0.000 1.033 240 S CA 1.425 59.398 58.200 -0.378 0.000 1.011 240 S CB -0.399 62.548 63.200 -0.422 0.000 0.852 240 S HN 0.467 nan 8.310 nan 0.000 0.457 241 H N 1.087 119.825 119.070 -0.553 0.000 2.563 241 H HA 0.224 4.777 4.556 -0.006 0.000 0.264 241 H C 2.199 177.124 175.328 -0.672 0.000 0.957 241 H CA 1.268 56.957 56.048 -0.598 0.000 1.173 241 H CB 0.044 29.296 29.762 -0.851 0.000 1.420 241 H HN 0.726 nan 8.280 nan 0.000 0.551 242 T N -2.445 111.738 114.554 -0.617 0.000 3.022 242 T HA 0.104 4.451 4.350 -0.006 0.000 0.250 242 T C 1.658 176.209 174.700 -0.248 0.000 1.060 242 T CA -0.124 61.501 62.100 -0.793 0.000 1.013 242 T CB 0.310 68.640 68.868 -0.897 0.000 0.982 242 T HN 0.113 nan 8.240 nan 0.000 0.508 243 K N 1.087 121.380 120.400 -0.178 0.000 2.148 243 K HA 0.060 4.377 4.320 -0.006 0.000 0.204 243 K C 0.875 177.480 176.600 0.009 0.000 1.050 243 K CA 0.919 57.164 56.287 -0.071 0.000 0.942 243 K CB 0.125 32.568 32.500 -0.096 0.000 0.724 243 K HN 0.465 nan 8.250 nan 0.000 0.446 244 E N 0.088 120.304 120.200 0.027 0.000 2.207 244 E HA 0.263 4.609 4.350 -0.006 0.000 0.250 244 E C -0.975 175.758 176.600 0.222 0.000 0.890 244 E CA -0.126 56.325 56.400 0.085 0.000 0.749 244 E CB 1.034 30.748 29.700 0.024 0.000 1.193 244 E HN 0.250 nan 8.360 nan 0.000 0.423 245 E N 0.000 120.371 120.200 0.284 0.000 2.725 245 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 245 E CA 0.000 nan 56.400 nan 0.000 0.976 245 E CB 0.000 nan 29.700 nan 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440