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 1p31_1_B DATA FIRST_RESID 9 DATA SEQUENCE RKIIPEXRRV QQIHFIGIGG AGXSGIAEIL LNEGYQISGS DIADGVVTQR DATA SEQUENCE LAQAGAKIYI GHAEEHIEGA SVVVVSSAIK DDNPELVTSK QKRIPVIQRA DATA SEQUENCE QXLAEIXRFR HGIAVAGTHG KTTTTAXISX IYTQAKLDPT FVNGGLVKSA DATA SEQUENCE GKNAHLGASR YLIAEADESD ASFLHLQPXV SVVTNXEPDH XDTYEGDFEK DATA SEQUENCE XKATYVKFLH NLPFYGLAVX CADDPVLXEL VPKVGRQVIT YGFSEQADYR DATA SEQUENCE IEDYEQTGFQ GHYTVICPNN ERINVLLNVP GKHNALNATA ALAVAKEEGI DATA SEQUENCE ANEAILEALA DFQGAGRRFD QLGEFIRPNG KVRLVDDYGH HPTEVGVTIK DATA SEQUENCE AAREGWGDKR IVXIFQPHRY SRTRDLFDDF VQVLSQVDAL IXLDVYAAGE DATA SEQUENCE APIVGADSKS LCRSIRNLGK VDPILVSDTS QLGDVLDQII QDGDLILAQG DATA SEQUENCE AGSVSKISRG LAESW 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.273 176.300 -0.046 0.000 0.893 9 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 9 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 10 K N 0.713 121.091 120.400 -0.036 0.000 2.209 10 K HA 0.001 4.322 4.320 0.002 0.000 0.204 10 K C 1.488 178.063 176.600 -0.042 0.000 1.048 10 K CA 1.592 57.858 56.287 -0.036 0.000 0.940 10 K CB 0.089 32.574 32.500 -0.024 0.000 0.729 10 K HN 0.056 nan 8.250 nan 0.000 0.451 11 I N -0.229 120.320 120.570 -0.035 0.000 3.194 11 I HA 0.007 4.179 4.170 0.002 0.000 0.271 11 I C 0.410 176.497 176.117 -0.049 0.000 1.150 11 I CA 0.173 61.453 61.300 -0.034 0.000 1.440 11 I CB 0.276 38.272 38.000 -0.008 0.000 1.276 11 I HN -0.116 nan 8.210 nan 0.000 0.457 12 I N 3.725 124.279 120.570 -0.027 0.000 2.339 12 I HA 0.356 4.527 4.170 0.002 0.000 0.290 12 I C -2.367 173.728 176.117 -0.035 0.000 0.994 12 I CA -2.713 58.586 61.300 -0.003 0.000 1.191 12 I CB 0.443 38.483 38.000 0.068 0.000 1.343 12 I HN -0.038 nan 8.210 nan 0.000 0.458 13 P HA 0.247 nan 4.420 nan 0.000 0.276 13 P C -0.130 177.196 177.300 0.042 0.000 1.244 13 P CA -0.357 62.693 63.100 -0.084 0.000 0.801 13 P CB 1.577 33.147 31.700 -0.217 0.000 1.006 17 R N 0.211 120.750 120.500 0.066 0.000 4.016 17 R HA -0.135 4.207 4.340 0.002 0.000 0.385 17 R C -0.539 175.801 176.300 0.066 0.000 1.158 17 R CA 1.290 57.423 56.100 0.055 0.000 1.117 17 R CB -1.695 28.626 30.300 0.036 0.000 1.635 17 R HN 0.415 nan 8.270 nan 0.000 0.560 18 V N 1.578 121.552 119.914 0.099 0.000 2.372 18 V HA 0.050 4.171 4.120 0.002 0.000 0.261 18 V C 1.385 177.594 176.094 0.193 0.000 1.055 18 V CA 0.315 62.674 62.300 0.098 0.000 0.930 18 V CB 1.395 33.237 31.823 0.032 0.000 1.031 18 V HN 0.240 nan 8.190 nan 0.000 0.479 19 Q N 2.721 122.603 119.800 0.137 0.000 2.274 19 Q HA 0.172 4.513 4.340 0.002 0.000 0.198 19 Q C 0.824 176.930 176.000 0.177 0.000 0.955 19 Q CA 0.496 56.390 55.803 0.152 0.000 0.859 19 Q CB 0.685 29.477 28.738 0.090 0.000 0.956 19 Q HN 0.762 nan 8.270 nan 0.000 0.516 20 Q N 0.562 120.434 119.800 0.121 0.000 2.337 20 Q HA 0.468 4.809 4.340 0.002 0.000 0.270 20 Q C -1.657 174.387 176.000 0.073 0.000 1.043 20 Q CA -0.377 55.499 55.803 0.121 0.000 0.794 20 Q CB 1.568 30.373 28.738 0.112 0.000 1.281 20 Q HN 0.144 nan 8.270 nan 0.000 0.446 21 I N 2.917 123.534 120.570 0.079 0.000 2.378 21 I HA 0.275 4.447 4.170 0.002 0.000 0.291 21 I C -0.687 175.458 176.117 0.046 0.000 0.992 21 I CA -0.685 60.592 61.300 -0.039 0.000 1.154 21 I CB 1.454 39.372 38.000 -0.137 0.000 1.315 21 I HN 0.606 nan 8.210 nan 0.000 0.448 22 H N 6.140 125.129 119.070 -0.135 0.000 2.459 22 H HA 0.548 5.105 4.556 0.002 0.000 0.332 22 H C -1.553 173.676 175.328 -0.165 0.000 1.094 22 H CA -0.441 55.602 56.048 -0.008 0.000 1.224 22 H CB 0.872 30.655 29.762 0.036 0.000 1.449 22 H HN 0.340 nan 8.280 nan 0.000 0.484 23 F N 5.669 125.338 119.950 -0.467 0.000 2.426 23 F HA 0.332 4.861 4.527 0.003 0.000 0.348 23 F C -0.169 175.438 175.800 -0.322 0.000 1.124 23 F CA -0.781 57.054 58.000 -0.275 0.000 1.008 23 F CB 1.039 39.942 39.000 -0.162 0.000 1.139 23 F HN 0.398 nan 8.300 nan 0.000 0.452 24 I N 3.586 124.169 120.570 0.022 0.000 2.291 24 I HA 0.412 4.583 4.170 0.002 0.000 0.292 24 I C 0.723 176.919 176.117 0.133 0.000 1.064 24 I CA -0.255 61.103 61.300 0.097 0.000 1.269 24 I CB 0.474 38.514 38.000 0.066 0.000 1.418 24 I HN 0.913 nan 8.210 nan 0.000 0.485 25 G N 5.065 113.979 108.800 0.191 0.000 2.215 25 G HA2 -0.214 3.747 3.960 0.002 0.000 0.198 25 G HA3 -0.214 3.747 3.960 0.002 0.000 0.198 25 G C 0.504 175.466 174.900 0.103 0.000 1.047 25 G CA -0.173 45.022 45.100 0.158 0.000 0.747 25 G HN 0.711 nan 8.290 nan 0.000 0.495 26 I N 0.208 120.823 120.570 0.075 0.000 2.614 26 I HA 0.037 4.208 4.170 0.002 0.000 0.258 26 I C 2.330 178.406 176.117 -0.069 0.000 1.189 26 I CA 1.778 63.061 61.300 -0.028 0.000 1.462 26 I CB -0.023 37.929 38.000 -0.081 0.000 1.092 26 I HN 0.310 nan 8.210 nan 0.000 0.442 27 G N 0.448 109.237 108.800 -0.018 0.000 2.776 27 G HA2 0.002 3.963 3.960 0.002 0.000 0.209 27 G HA3 0.002 3.963 3.960 0.002 0.000 0.209 27 G C 0.891 175.788 174.900 -0.005 0.000 1.145 27 G CA 0.309 45.397 45.100 -0.021 0.000 0.791 27 G HN 0.504 nan 8.290 nan 0.000 0.530 28 G N -0.685 108.122 108.800 0.011 0.000 2.554 28 G HA2 0.395 4.356 3.960 0.002 0.000 0.238 28 G HA3 0.395 4.356 3.960 0.002 0.000 0.238 28 G C 1.275 176.178 174.900 0.006 0.000 1.259 28 G CA 0.280 45.396 45.100 0.026 0.000 0.843 28 G HN 0.344 nan 8.290 nan 0.000 0.582 29 A N 1.772 124.601 122.820 0.015 0.000 1.908 29 A HA 0.172 4.493 4.320 0.002 0.000 0.218 29 A C 1.791 179.375 177.584 -0.001 0.000 1.181 29 A CA 1.893 53.929 52.037 -0.002 0.000 0.627 29 A CB -0.840 18.151 19.000 -0.014 0.000 0.818 29 A HN 1.168 nan 8.150 nan 0.000 0.445 33 G N 2.535 111.275 108.800 -0.100 0.000 2.418 33 G HA2 0.064 4.025 3.960 0.002 0.000 0.217 33 G HA3 0.064 4.025 3.960 0.002 0.000 0.217 33 G C 1.257 176.107 174.900 -0.085 0.000 1.158 33 G CA 1.181 46.240 45.100 -0.069 0.000 0.771 33 G HN 0.532 nan 8.290 nan 0.000 0.545 34 I N 1.372 121.900 120.570 -0.069 0.000 2.226 34 I HA -0.161 4.010 4.170 0.002 0.000 0.245 34 I C 3.277 179.337 176.117 -0.095 0.000 1.100 34 I CA 0.964 62.257 61.300 -0.013 0.000 1.374 34 I CB -0.168 37.904 38.000 0.120 0.000 1.057 34 I HN 0.240 nan 8.210 nan 0.000 0.413 35 A N 0.284 122.835 122.820 -0.448 0.000 1.933 35 A HA -0.269 4.053 4.320 0.002 0.000 0.218 35 A C 2.197 179.630 177.584 -0.253 0.000 1.175 35 A CA 2.019 53.651 52.037 -0.675 0.000 0.628 35 A CB -0.567 17.728 19.000 -1.174 0.000 0.814 35 A HN 0.416 nan 8.150 nan 0.000 0.444 36 E N 0.025 120.104 120.200 -0.201 0.000 2.038 36 E HA -0.187 4.164 4.350 0.002 0.000 0.195 36 E C 1.808 178.361 176.600 -0.079 0.000 1.000 36 E CA 1.605 57.932 56.400 -0.121 0.000 0.803 36 E CB -0.223 29.410 29.700 -0.111 0.000 0.750 36 E HN 0.462 nan 8.360 nan 0.000 0.448 37 I N 0.626 121.154 120.570 -0.070 0.000 2.127 37 I HA -0.279 3.892 4.170 0.002 0.000 0.241 37 I C 2.435 178.576 176.117 0.040 0.000 1.075 37 I CA 1.367 62.644 61.300 -0.039 0.000 1.334 37 I CB -1.309 36.679 38.000 -0.020 0.000 1.040 37 I HN 0.259 nan 8.210 nan 0.000 0.405 38 L N -0.453 120.827 121.223 0.094 0.000 2.093 38 L HA -0.205 4.136 4.340 0.002 0.000 0.208 38 L C 2.568 179.592 176.870 0.257 0.000 1.085 38 L CA 0.637 55.620 54.840 0.238 0.000 0.755 38 L CB -0.612 41.566 42.059 0.199 0.000 0.904 38 L HN 0.216 nan 8.230 nan 0.000 0.435 39 L N 0.240 121.534 121.223 0.118 0.000 2.012 39 L HA -0.212 4.130 4.340 0.002 0.000 0.210 39 L C 2.232 179.124 176.870 0.037 0.000 1.073 39 L CA 1.831 56.716 54.840 0.075 0.000 0.748 39 L CB -0.773 41.291 42.059 0.009 0.000 0.891 39 L HN 0.277 nan 8.230 nan 0.000 0.431 40 N N -0.515 118.189 118.700 0.006 0.000 2.396 40 N HA -0.134 4.607 4.740 0.002 0.000 0.180 40 N C 1.505 176.999 175.510 -0.026 0.000 1.028 40 N CA 0.845 53.878 53.050 -0.027 0.000 0.893 40 N CB 0.040 38.485 38.487 -0.070 0.000 0.967 40 N HN 0.570 nan 8.380 nan 0.000 0.440 41 E N -0.183 120.025 120.200 0.014 0.000 2.347 41 E HA -0.017 4.335 4.350 0.002 0.000 0.196 41 E C 0.900 177.412 176.600 -0.147 0.000 1.008 41 E CA 0.501 56.889 56.400 -0.019 0.000 0.852 41 E CB 0.170 29.935 29.700 0.109 0.000 0.783 41 E HN 0.443 nan 8.360 nan 0.000 0.505 42 G N 0.220 108.954 108.800 -0.110 0.000 2.192 42 G HA2 -0.212 3.749 3.960 0.002 0.000 0.193 42 G HA3 -0.212 3.749 3.960 0.002 0.000 0.193 42 G C -0.224 174.572 174.900 -0.175 0.000 0.999 42 G CA -0.409 44.595 45.100 -0.160 0.000 0.659 42 G HN 0.125 nan 8.290 nan 0.000 0.503 43 Y N 1.517 121.834 120.300 0.028 0.000 2.397 43 Y HA 0.500 5.051 4.550 0.002 0.000 0.335 43 Y C 1.068 176.998 175.900 0.050 0.000 1.213 43 Y CA -0.210 57.916 58.100 0.044 0.000 1.391 43 Y CB 0.541 39.040 38.460 0.064 0.000 1.293 43 Y HN 0.046 nan 8.280 nan 0.000 0.557 44 Q N 2.861 122.796 119.800 0.224 0.000 2.304 44 Q HA 0.265 4.606 4.340 0.002 0.000 0.260 44 Q C -0.711 175.402 176.000 0.190 0.000 0.965 44 Q CA 0.065 55.964 55.803 0.159 0.000 0.898 44 Q CB 1.002 29.815 28.738 0.125 0.000 1.196 44 Q HN 0.425 nan 8.270 nan 0.000 0.402 45 I N 1.760 122.426 120.570 0.161 0.000 2.465 45 I HA 0.333 4.504 4.170 0.002 0.000 0.291 45 I C 0.157 176.375 176.117 0.169 0.000 1.014 45 I CA -0.455 60.963 61.300 0.196 0.000 1.093 45 I CB 1.611 39.700 38.000 0.147 0.000 1.267 45 I HN 0.577 nan 8.210 nan 0.000 0.431 46 S N 3.762 119.611 115.700 0.248 0.000 2.634 46 S HA 1.021 5.492 4.470 0.002 0.000 0.296 46 S C -0.382 174.326 174.600 0.180 0.000 1.104 46 S CA -0.756 57.601 58.200 0.261 0.000 0.920 46 S CB 2.904 66.385 63.200 0.469 0.000 1.111 46 S HN 1.020 nan 8.310 nan 0.000 0.493 47 G N 0.094 108.952 108.800 0.097 0.000 2.579 47 G HA2 0.571 4.533 3.960 0.002 0.000 0.292 47 G HA3 0.571 4.533 3.960 0.002 0.000 0.292 47 G C -1.187 173.771 174.900 0.097 0.000 1.484 47 G CA -0.232 44.800 45.100 -0.114 0.000 0.813 47 G HN 1.507 nan 8.290 nan 0.000 0.515 48 S N -0.098 115.672 115.700 0.117 0.000 2.568 48 S HA 0.874 5.345 4.470 0.002 0.000 0.293 48 S C -1.392 173.305 174.600 0.162 0.000 1.089 48 S CA -0.730 57.606 58.200 0.227 0.000 0.945 48 S CB 3.078 66.572 63.200 0.489 0.000 1.077 48 S HN 0.785 nan 8.310 nan 0.000 0.485 49 D N 0.053 120.474 120.400 0.037 0.000 2.609 49 D HA 0.297 4.938 4.640 0.002 0.000 0.239 49 D C 0.520 176.744 176.300 -0.127 0.000 1.229 49 D CA -0.585 53.419 54.000 0.007 0.000 0.808 49 D CB 1.909 42.721 40.800 0.021 0.000 1.448 49 D HN 0.665 nan 8.370 nan 0.000 0.433 50 I N -1.037 119.475 120.570 -0.096 0.000 3.684 50 I HA 0.442 4.614 4.170 0.002 0.000 0.304 50 I C 0.453 176.550 176.117 -0.034 0.000 1.278 50 I CA -0.002 61.239 61.300 -0.099 0.000 1.272 50 I CB 0.254 38.232 38.000 -0.037 0.000 1.029 50 I HN 0.187 nan 8.210 nan 0.000 0.458 51 A N 0.991 123.802 122.820 -0.015 0.000 2.398 51 A HA 0.567 4.889 4.320 0.002 0.000 0.301 51 A C -1.640 175.937 177.584 -0.011 0.000 1.041 51 A CA -0.476 51.559 52.037 -0.003 0.000 0.711 51 A CB 1.343 20.353 19.000 0.018 0.000 1.240 51 A HN 0.233 nan 8.150 nan 0.000 0.420 52 D N 1.145 121.536 120.400 -0.014 0.000 2.232 52 D HA 0.634 5.275 4.640 0.002 0.000 0.242 52 D C 0.467 176.756 176.300 -0.017 0.000 1.093 52 D CA 0.920 54.908 54.000 -0.021 0.000 0.845 52 D CB 1.318 42.104 40.800 -0.024 0.000 1.124 52 D HN 0.792 nan 8.370 nan 0.000 0.467 53 G N 1.118 109.906 108.800 -0.020 0.000 2.870 53 G HA2 0.222 4.183 3.960 0.002 0.000 0.299 53 G HA3 0.222 4.183 3.960 0.002 0.000 0.299 53 G C 0.708 175.594 174.900 -0.023 0.000 1.324 53 G CA -0.414 44.675 45.100 -0.018 0.000 0.808 53 G HN 0.337 nan 8.290 nan 0.000 0.535 54 V N -0.057 119.845 119.914 -0.020 0.000 2.317 54 V HA -0.203 3.918 4.120 0.002 0.000 0.251 54 V C 2.995 179.073 176.094 -0.026 0.000 1.065 54 V CA 2.230 64.517 62.300 -0.021 0.000 1.049 54 V CB -0.750 31.064 31.823 -0.016 0.000 0.651 54 V HN 0.441 nan 8.190 nan 0.000 0.450 55 V N 0.693 120.590 119.914 -0.028 0.000 2.261 55 V HA -0.258 3.863 4.120 0.002 0.000 0.246 55 V C 2.760 178.822 176.094 -0.053 0.000 1.047 55 V CA 2.615 64.892 62.300 -0.038 0.000 1.015 55 V CB -1.271 30.530 31.823 -0.036 0.000 0.642 55 V HN 0.831 nan 8.190 nan 0.000 0.446 56 T N -1.824 112.698 114.554 -0.052 0.000 2.867 56 T HA -0.254 4.097 4.350 0.002 0.000 0.268 56 T C 1.787 176.448 174.700 -0.065 0.000 1.057 56 T CA 1.549 63.609 62.100 -0.066 0.000 1.136 56 T CB -0.372 68.461 68.868 -0.059 0.000 0.874 56 T HN 0.514 nan 8.240 nan 0.000 0.466 57 Q N 0.559 120.329 119.800 -0.050 0.000 2.084 57 Q HA -0.006 4.336 4.340 0.002 0.000 0.202 57 Q C 2.606 178.579 176.000 -0.044 0.000 0.978 57 Q CA 1.307 57.083 55.803 -0.045 0.000 0.844 57 Q CB -0.196 28.522 28.738 -0.034 0.000 0.898 57 Q HN 0.500 nan 8.270 nan 0.000 0.426 58 R N 0.415 120.890 120.500 -0.041 0.000 2.081 58 R HA -0.122 4.219 4.340 0.002 0.000 0.235 58 R C 2.124 178.395 176.300 -0.048 0.000 1.131 58 R CA 0.987 57.064 56.100 -0.038 0.000 0.960 58 R CB -0.121 30.161 30.300 -0.031 0.000 0.856 58 R HN 0.218 nan 8.270 nan 0.000 0.436 59 L N -0.203 120.981 121.223 -0.065 0.000 2.046 59 L HA -0.136 4.206 4.340 0.002 0.000 0.208 59 L C 2.593 179.420 176.870 -0.072 0.000 1.077 59 L CA 1.400 56.192 54.840 -0.079 0.000 0.747 59 L CB -0.428 41.566 42.059 -0.110 0.000 0.896 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 A N -0.843 121.931 122.820 -0.076 0.000 1.933 60 A HA -0.265 4.057 4.320 0.002 0.000 0.218 60 A C 2.191 179.741 177.584 -0.057 0.000 1.175 60 A CA 1.573 53.563 52.037 -0.079 0.000 0.628 60 A CB -0.461 18.486 19.000 -0.089 0.000 0.814 60 A HN 0.428 nan 8.150 nan 0.000 0.444 61 Q N -0.835 118.937 119.800 -0.047 0.000 2.170 61 Q HA -0.016 4.326 4.340 0.002 0.000 0.203 61 Q C 1.874 177.856 176.000 -0.029 0.000 0.976 61 Q CA 1.417 57.199 55.803 -0.034 0.000 0.858 61 Q CB -0.285 28.436 28.738 -0.028 0.000 0.907 61 Q HN 0.664 nan 8.270 nan 0.000 0.433 62 A N -1.142 121.658 122.820 -0.033 0.000 2.337 62 A HA 0.413 4.734 4.320 0.002 0.000 0.227 62 A C 1.249 178.819 177.584 -0.025 0.000 1.259 62 A CA 0.637 52.658 52.037 -0.027 0.000 0.870 62 A CB -0.180 18.802 19.000 -0.030 0.000 0.927 62 A HN 0.429 nan 8.150 nan 0.000 0.497 63 G N -1.948 106.834 108.800 -0.029 0.000 2.176 63 G HA2 0.106 4.067 3.960 0.002 0.000 0.232 63 G HA3 0.106 4.067 3.960 0.002 0.000 0.232 63 G C 0.464 175.350 174.900 -0.024 0.000 0.986 63 G CA 0.075 45.161 45.100 -0.023 0.000 0.643 63 G HN 1.574 nan 8.290 nan 0.000 0.522 64 A N 0.504 123.301 122.820 -0.037 0.000 2.462 64 A HA 0.559 4.880 4.320 0.002 0.000 0.243 64 A C 0.604 178.138 177.584 -0.084 0.000 1.076 64 A CA 0.346 52.358 52.037 -0.042 0.000 0.773 64 A CB 0.301 19.263 19.000 -0.063 0.000 1.010 64 A HN 0.331 nan 8.150 nan 0.000 0.493 65 K N 2.804 123.152 120.400 -0.086 0.000 2.263 65 K HA 0.352 4.673 4.320 0.002 0.000 0.282 65 K C -0.875 175.496 176.600 -0.383 0.000 1.089 65 K CA -0.171 55.984 56.287 -0.220 0.000 0.907 65 K CB 0.636 33.054 32.500 -0.136 0.000 1.148 65 K HN 0.491 nan 8.250 nan 0.000 0.470 66 I N 3.853 124.145 120.570 -0.463 0.000 2.404 66 I HA 0.285 4.456 4.170 0.002 0.000 0.293 66 I C -0.430 175.337 176.117 -0.582 0.000 0.992 66 I CA -0.917 60.146 61.300 -0.396 0.000 1.149 66 I CB 0.755 38.634 38.000 -0.203 0.000 1.315 66 I HN 0.421 nan 8.210 nan 0.000 0.446 67 Y N 5.211 125.414 120.300 -0.162 0.000 2.377 67 Y HA 0.503 5.054 4.550 0.002 0.000 0.339 67 Y C 0.194 175.989 175.900 -0.175 0.000 1.011 67 Y CA -0.995 56.929 58.100 -0.294 0.000 1.093 67 Y CB 1.794 39.727 38.460 -0.879 0.000 1.201 67 Y HN 0.246 nan 8.280 nan 0.000 0.455 68 I N 3.049 123.635 120.570 0.028 0.000 2.321 68 I HA 0.596 4.768 4.170 0.002 0.000 0.291 68 I C 0.567 176.699 176.117 0.025 0.000 0.998 68 I CA -0.421 60.879 61.300 0.000 0.000 1.227 68 I CB 0.542 38.538 38.000 -0.008 0.000 1.368 68 I HN 0.771 nan 8.210 nan 0.000 0.466 69 G N 6.053 114.806 108.800 -0.079 0.000 2.690 69 G HA2 -0.125 3.836 3.960 0.002 0.000 0.686 69 G HA3 -0.125 3.836 3.960 0.002 0.000 0.686 69 G C -0.827 174.052 174.900 -0.035 0.000 1.277 69 G CA -0.898 44.144 45.100 -0.097 0.000 0.799 69 G HN 0.686 nan 8.290 nan 0.000 0.613 70 H N -0.118 119.054 119.070 0.169 0.000 2.463 70 H HA 0.810 5.367 4.556 0.003 0.000 0.332 70 H C 0.559 175.861 175.328 -0.044 0.000 1.127 70 H CA 0.428 56.566 56.048 0.150 0.000 1.238 70 H CB 1.713 31.531 29.762 0.094 0.000 1.478 70 H HN 1.553 nan 8.280 nan 0.000 0.499 71 A N 2.089 124.817 122.820 -0.154 0.000 2.555 71 A HA 0.235 4.556 4.320 0.002 0.000 0.297 71 A C 1.034 178.373 177.584 -0.408 0.000 1.060 71 A CA -0.501 51.278 52.037 -0.430 0.000 0.710 71 A CB 0.944 19.479 19.000 -0.775 0.000 1.282 71 A HN 0.799 nan 8.150 nan 0.000 0.399 72 E N 1.380 121.437 120.200 -0.238 0.000 2.130 72 E HA -0.282 4.069 4.350 0.002 0.000 0.196 72 E C 0.789 177.262 176.600 -0.213 0.000 0.998 72 E CA 2.201 58.495 56.400 -0.177 0.000 0.806 72 E CB -0.242 29.385 29.700 -0.122 0.000 0.738 72 E HN 0.695 nan 8.360 nan 0.000 0.459 73 E N 0.175 120.213 120.200 -0.271 0.000 2.265 73 E HA -0.170 4.181 4.350 0.002 0.000 0.196 73 E C 1.698 178.167 176.600 -0.219 0.000 0.996 73 E CA 1.215 57.482 56.400 -0.221 0.000 0.832 73 E CB -0.160 29.422 29.700 -0.197 0.000 0.756 73 E HN 0.460 nan 8.360 nan 0.000 0.491 74 H N -0.269 118.588 119.070 -0.355 0.000 2.489 74 H HA -0.057 4.501 4.556 0.002 0.000 0.293 74 H C 2.002 177.058 175.328 -0.453 0.000 1.066 74 H CA 1.170 56.902 56.048 -0.526 0.000 1.305 74 H CB -0.463 29.104 29.762 -0.324 0.000 1.386 74 H HN 0.415 nan 8.280 nan 0.000 0.551 75 I N -1.114 119.240 120.570 -0.361 0.000 3.251 75 I HA 0.046 4.217 4.170 0.002 0.000 0.277 75 I C 1.008 176.994 176.117 -0.217 0.000 1.268 75 I CA 0.071 61.069 61.300 -0.503 0.000 1.449 75 I CB -0.138 37.648 38.000 -0.356 0.000 1.083 75 I HN -0.084 nan 8.210 nan 0.000 0.464 76 E N 2.818 122.943 120.200 -0.126 0.000 2.708 76 E HA -0.047 4.304 4.350 0.002 0.000 0.260 76 E C 1.220 177.817 176.600 -0.005 0.000 0.937 76 E CA 1.440 57.810 56.400 -0.051 0.000 0.953 76 E CB 0.213 29.896 29.700 -0.028 0.000 0.915 76 E HN 0.647 nan 8.360 nan 0.000 0.487 77 G N 2.782 111.583 108.800 0.002 0.000 2.241 77 G HA2 -0.324 3.637 3.960 0.002 0.000 0.244 77 G HA3 -0.324 3.637 3.960 0.002 0.000 0.244 77 G C 0.378 175.298 174.900 0.032 0.000 0.998 77 G CA 0.308 45.425 45.100 0.028 0.000 0.621 77 G HN 1.033 nan 8.290 nan 0.000 0.519 78 A N 0.608 123.437 122.820 0.016 0.000 2.520 78 A HA 0.643 4.964 4.320 0.002 0.000 0.245 78 A C 1.479 179.068 177.584 0.009 0.000 1.072 78 A CA 1.362 53.415 52.037 0.027 0.000 0.761 78 A CB 0.379 19.386 19.000 0.012 0.000 1.004 78 A HN 0.966 nan 8.150 nan 0.000 0.499 79 S N 0.785 116.492 115.700 0.012 0.000 2.439 79 S HA 0.195 4.666 4.470 0.002 0.000 0.224 79 S C 0.591 175.174 174.600 -0.029 0.000 1.029 79 S CA 0.862 59.060 58.200 -0.002 0.000 0.946 79 S CB 0.059 63.266 63.200 0.011 0.000 0.797 79 S HN 1.068 nan 8.310 nan 0.000 0.504 80 V N 1.116 121.001 119.914 -0.049 0.000 3.048 80 V HA 0.549 4.671 4.120 0.002 0.000 0.303 80 V C -1.951 174.081 176.094 -0.103 0.000 1.214 80 V CA -0.678 61.570 62.300 -0.086 0.000 0.984 80 V CB 2.267 34.015 31.823 -0.124 0.000 1.054 80 V HN -0.039 nan 8.190 nan 0.000 0.430 81 V N 6.183 126.036 119.914 -0.100 0.000 2.448 81 V HA 0.590 4.711 4.120 0.002 0.000 0.295 81 V C -0.348 175.642 176.094 -0.175 0.000 1.025 81 V CA -0.522 61.727 62.300 -0.086 0.000 0.859 81 V CB 1.838 33.663 31.823 0.004 0.000 0.988 81 V HN 0.695 nan 8.190 nan 0.000 0.431 82 V N 5.514 125.240 119.914 -0.314 0.000 2.435 82 V HA 0.544 4.665 4.120 0.002 0.000 0.290 82 V C -0.238 175.770 176.094 -0.143 0.000 1.030 82 V CA -0.627 61.482 62.300 -0.318 0.000 0.881 82 V CB 1.917 33.357 31.823 -0.639 0.000 0.983 82 V HN 0.582 nan 8.190 nan 0.000 0.445 83 V N 4.441 124.317 119.914 -0.063 0.000 2.540 83 V HA 0.566 4.687 4.120 0.002 0.000 0.302 83 V C 0.286 176.391 176.094 0.019 0.000 1.035 83 V CA -0.120 62.175 62.300 -0.009 0.000 0.873 83 V CB 2.333 34.145 31.823 -0.019 0.000 0.992 83 V HN 0.994 nan 8.190 nan 0.000 0.428 84 S N 4.044 119.772 115.700 0.046 0.000 2.585 84 S HA 0.174 4.645 4.470 0.002 0.000 0.273 84 S C 1.319 175.937 174.600 0.029 0.000 1.339 84 S CA 0.365 58.595 58.200 0.050 0.000 1.028 84 S CB 1.437 64.679 63.200 0.070 0.000 0.906 84 S HN 0.894 nan 8.310 nan 0.000 0.528 85 S N 3.122 118.837 115.700 0.024 0.000 2.547 85 S HA 0.011 4.482 4.470 0.002 0.000 0.235 85 S C 1.849 176.464 174.600 0.024 0.000 0.980 85 S CA 0.706 58.914 58.200 0.014 0.000 0.941 85 S CB -0.414 62.785 63.200 -0.001 0.000 0.763 85 S HN 0.792 nan 8.310 nan 0.000 0.532 86 A N 1.085 123.930 122.820 0.041 0.000 2.066 86 A HA 0.138 4.459 4.320 0.002 0.000 0.218 86 A C 0.755 178.363 177.584 0.040 0.000 1.157 86 A CA 0.423 52.492 52.037 0.054 0.000 0.670 86 A CB -0.207 18.841 19.000 0.079 0.000 0.804 86 A HN 0.334 nan 8.150 nan 0.000 0.453 87 I N 1.401 121.984 120.570 0.023 0.000 2.496 87 I HA 0.129 4.301 4.170 0.002 0.000 0.285 87 I C 0.089 176.196 176.117 -0.018 0.000 1.080 87 I CA -0.311 60.983 61.300 -0.010 0.000 1.404 87 I CB 0.363 38.340 38.000 -0.038 0.000 1.403 87 I HN 0.106 nan 8.210 nan 0.000 0.539 88 K N 4.616 125.000 120.400 -0.027 0.000 2.237 88 K HA 0.079 4.400 4.320 0.002 0.000 0.270 88 K C 0.519 177.099 176.600 -0.033 0.000 1.015 88 K CA -0.325 55.949 56.287 -0.022 0.000 0.949 88 K CB 0.661 33.153 32.500 -0.014 0.000 0.976 88 K HN 0.366 nan 8.250 nan 0.000 0.472 89 D N 0.910 121.295 120.400 -0.024 0.000 2.265 89 D HA -0.164 4.477 4.640 0.002 0.000 0.208 89 D C 1.009 177.292 176.300 -0.029 0.000 0.977 89 D CA 1.268 55.253 54.000 -0.025 0.000 0.871 89 D CB 0.206 40.995 40.800 -0.018 0.000 0.925 89 D HN 0.581 nan 8.370 nan 0.000 0.485 90 D N -0.671 119.712 120.400 -0.028 0.000 2.339 90 D HA -0.107 4.535 4.640 0.002 0.000 0.217 90 D C 0.296 176.574 176.300 -0.037 0.000 1.050 90 D CA -0.237 53.747 54.000 -0.027 0.000 0.856 90 D CB -0.388 40.401 40.800 -0.019 0.000 0.922 90 D HN 0.012 nan 8.370 nan 0.000 0.518 91 N N 2.392 121.057 118.700 -0.059 0.000 2.411 91 N HA -0.046 4.695 4.740 0.002 0.000 0.261 91 N C -1.348 174.115 175.510 -0.077 0.000 1.248 91 N CA -0.828 52.163 53.050 -0.099 0.000 0.885 91 N CB 1.661 40.036 38.487 -0.187 0.000 1.062 91 N HN -0.023 nan 8.380 nan 0.000 0.471 92 P HA -0.112 nan 4.420 nan 0.000 0.217 92 P C 0.552 177.820 177.300 -0.054 0.000 1.150 92 P CA 1.405 64.477 63.100 -0.046 0.000 0.832 92 P CB 0.365 32.044 31.700 -0.036 0.000 0.787 93 E N -0.574 119.598 120.200 -0.046 0.000 2.106 93 E HA -0.130 4.221 4.350 0.002 0.000 0.192 93 E C 2.071 178.653 176.600 -0.029 0.000 0.984 93 E CA 0.512 56.896 56.400 -0.026 0.000 0.806 93 E CB -0.574 29.172 29.700 0.077 0.000 0.750 93 E HN 0.100 nan 8.360 nan 0.000 0.458 94 L N 0.588 121.787 121.223 -0.042 0.000 2.005 94 L HA -0.150 4.191 4.340 0.002 0.000 0.207 94 L C 2.213 179.061 176.870 -0.038 0.000 1.072 94 L CA 1.419 56.237 54.840 -0.037 0.000 0.744 94 L CB -0.430 41.599 42.059 -0.050 0.000 0.895 94 L HN -0.060 nan 8.230 nan 0.000 0.433 95 V N -0.397 119.492 119.914 -0.042 0.000 2.332 95 V HA -0.330 3.791 4.120 0.002 0.000 0.248 95 V C 2.473 178.544 176.094 -0.038 0.000 1.055 95 V CA 2.372 64.650 62.300 -0.037 0.000 1.038 95 V CB -1.147 30.654 31.823 -0.036 0.000 0.651 95 V HN 0.589 nan 8.190 nan 0.000 0.450 96 T N -0.664 113.863 114.554 -0.046 0.000 2.857 96 T HA -0.131 4.220 4.350 0.002 0.000 0.266 96 T C 2.135 176.806 174.700 -0.048 0.000 1.048 96 T CA 1.542 63.612 62.100 -0.050 0.000 1.139 96 T CB -0.204 68.626 68.868 -0.064 0.000 0.874 96 T HN 0.492 nan 8.240 nan 0.000 0.455 97 S N 1.388 117.059 115.700 -0.048 0.000 2.359 97 S HA -0.113 4.358 4.470 0.002 0.000 0.224 97 S C 2.060 176.639 174.600 -0.035 0.000 1.035 97 S CA 1.187 59.361 58.200 -0.043 0.000 1.018 97 S CB -0.192 62.987 63.200 -0.035 0.000 0.876 97 S HN 0.509 nan 8.310 nan 0.000 0.448 98 K N 1.068 121.449 120.400 -0.032 0.000 2.057 98 K HA -0.142 4.179 4.320 0.002 0.000 0.207 98 K C 2.514 179.098 176.600 -0.026 0.000 1.049 98 K CA 1.226 57.497 56.287 -0.027 0.000 0.931 98 K CB -0.194 32.291 32.500 -0.025 0.000 0.714 98 K HN 0.438 nan 8.250 nan 0.000 0.440 99 Q N 1.346 121.129 119.800 -0.028 0.000 2.124 99 Q HA -0.173 4.169 4.340 0.002 0.000 0.202 99 Q C 1.238 177.222 176.000 -0.026 0.000 0.977 99 Q CA 1.454 57.241 55.803 -0.026 0.000 0.850 99 Q CB 0.176 28.897 28.738 -0.029 0.000 0.901 99 Q HN 0.091 nan 8.270 nan 0.000 0.429 100 K N 0.255 120.637 120.400 -0.030 0.000 2.444 100 K HA 0.059 4.380 4.320 0.002 0.000 0.193 100 K C 0.109 176.694 176.600 -0.024 0.000 1.024 100 K CA 0.039 56.309 56.287 -0.028 0.000 1.077 100 K CB 0.247 32.726 32.500 -0.035 0.000 0.833 100 K HN 0.236 nan 8.250 nan 0.000 0.517 101 R N 0.757 121.243 120.500 -0.023 0.000 3.641 101 R HA -0.149 4.193 4.340 0.002 0.000 0.286 101 R C -0.535 175.751 176.300 -0.022 0.000 1.153 101 R CA 0.249 56.337 56.100 -0.021 0.000 0.775 101 R CB -1.875 28.416 30.300 -0.016 0.000 1.215 101 R HN 0.189 nan 8.270 nan 0.000 0.474 102 I N 1.564 122.118 120.570 -0.027 0.000 2.441 102 I HA 0.172 4.343 4.170 0.002 0.000 0.287 102 I C -1.653 174.444 176.117 -0.033 0.000 1.049 102 I CA -2.139 59.144 61.300 -0.029 0.000 1.381 102 I CB 0.798 38.777 38.000 -0.034 0.000 1.409 102 I HN -0.169 nan 8.210 nan 0.000 0.523 103 P HA 0.007 nan 4.420 nan 0.000 0.261 103 P C -0.804 176.463 177.300 -0.055 0.000 1.183 103 P CA 0.124 63.199 63.100 -0.043 0.000 0.761 103 P CB 0.349 32.021 31.700 -0.047 0.000 0.785 104 V N 5.825 125.709 119.914 -0.051 0.000 2.409 104 V HA 0.470 4.591 4.120 0.002 0.000 0.291 104 V C 0.435 176.489 176.094 -0.067 0.000 1.020 104 V CA -0.472 61.794 62.300 -0.057 0.000 0.848 104 V CB 1.034 32.833 31.823 -0.039 0.000 0.990 104 V HN 0.413 nan 8.190 nan 0.000 0.430 105 I N 1.558 122.071 120.570 -0.096 0.000 2.785 105 I HA 0.643 4.814 4.170 0.002 0.000 0.302 105 I C -0.222 175.827 176.117 -0.114 0.000 1.069 105 I CA -0.926 60.305 61.300 -0.115 0.000 1.045 105 I CB 2.005 39.913 38.000 -0.153 0.000 1.236 105 I HN 0.457 nan 8.210 nan 0.000 0.429 106 Q N 3.270 123.003 119.800 -0.112 0.000 2.421 106 Q HA 0.144 4.485 4.340 0.002 0.000 0.255 106 Q C 1.061 177.008 176.000 -0.088 0.000 1.013 106 Q CA -0.152 55.608 55.803 -0.071 0.000 0.895 106 Q CB 1.313 30.039 28.738 -0.019 0.000 1.271 106 Q HN 0.649 nan 8.270 nan 0.000 0.460 107 R N 1.675 122.161 120.500 -0.024 0.000 2.133 107 R HA -0.303 4.039 4.340 0.002 0.000 0.245 107 R C 1.695 177.994 176.300 -0.002 0.000 1.137 107 R CA 2.159 58.269 56.100 0.016 0.000 0.947 107 R CB -0.431 29.902 30.300 0.054 0.000 0.865 107 R HN 0.789 nan 8.270 nan 0.000 0.437 108 A N 0.718 123.541 122.820 0.005 0.000 2.015 108 A HA -0.134 4.187 4.320 0.002 0.000 0.219 108 A C 1.425 178.969 177.584 -0.067 0.000 1.163 108 A CA 0.641 52.701 52.037 0.039 0.000 0.646 108 A CB -0.330 18.762 19.000 0.154 0.000 0.806 108 A HN 0.619 nan 8.150 nan 0.000 0.448 112 A N 0.177 123.003 122.820 0.009 0.000 1.933 112 A HA -0.110 4.211 4.320 0.002 0.000 0.218 112 A C 1.852 179.415 177.584 -0.034 0.000 1.175 112 A CA 1.870 53.910 52.037 0.005 0.000 0.628 112 A CB -0.407 18.607 19.000 0.024 0.000 0.814 112 A HN 0.526 nan 8.150 nan 0.000 0.444 113 E N 0.074 120.246 120.200 -0.046 0.000 2.106 113 E HA -0.048 4.303 4.350 0.002 0.000 0.192 113 E C 1.044 177.642 176.600 -0.005 0.000 0.984 113 E CA 0.277 56.649 56.400 -0.047 0.000 0.806 113 E CB -0.391 29.279 29.700 -0.050 0.000 0.750 113 E HN 0.691 nan 8.360 nan 0.000 0.458 117 F N 2.446 122.409 119.950 0.022 0.000 2.639 117 F HA 0.510 5.038 4.527 0.002 0.000 0.300 117 F C 0.430 176.243 175.800 0.021 0.000 1.109 117 F CA -0.060 57.953 58.000 0.021 0.000 1.335 117 F CB 0.494 39.508 39.000 0.023 0.000 1.014 117 F HN -0.181 nan 8.300 nan 0.000 0.537 118 R N -1.303 119.279 120.500 0.137 0.000 2.856 118 R HA 0.300 4.642 4.340 0.002 0.000 0.258 118 R C -0.732 175.623 176.300 0.092 0.000 1.066 118 R CA -1.108 55.058 56.100 0.110 0.000 1.045 118 R CB 1.056 31.419 30.300 0.104 0.000 1.178 118 R HN 0.027 nan 8.270 nan 0.000 0.499 119 H N -0.119 118.947 119.070 -0.006 0.000 3.067 119 H HA 0.229 4.787 4.556 0.003 0.000 0.265 119 H C -0.209 175.161 175.328 0.070 0.000 1.234 119 H CA -0.024 56.031 56.048 0.012 0.000 1.452 119 H CB 0.295 30.016 29.762 -0.068 0.000 1.527 119 H HN 0.708 nan 8.280 nan 0.000 0.486 120 G N 5.490 114.209 108.800 -0.136 0.000 2.355 120 G HA2 0.386 4.347 3.960 0.002 0.000 0.276 120 G HA3 0.386 4.347 3.960 0.002 0.000 0.276 120 G C -0.428 174.408 174.900 -0.108 0.000 1.198 120 G CA -0.644 44.419 45.100 -0.063 0.000 0.876 120 G HN 0.701 nan 8.290 nan 0.000 0.478 121 I N 2.367 122.932 120.570 -0.008 0.000 2.359 121 I HA 0.408 4.579 4.170 0.002 0.000 0.284 121 I C 0.491 176.626 176.117 0.031 0.000 1.018 121 I CA -0.528 60.766 61.300 -0.010 0.000 1.173 121 I CB 1.712 39.690 38.000 -0.037 0.000 1.326 121 I HN 0.506 nan 8.210 nan 0.000 0.462 122 A N 6.603 129.466 122.820 0.072 0.000 2.292 122 A HA 0.733 5.055 4.320 0.002 0.000 0.319 122 A C -0.477 177.223 177.584 0.193 0.000 1.206 122 A CA -0.463 51.676 52.037 0.169 0.000 0.835 122 A CB 1.007 20.189 19.000 0.302 0.000 1.164 122 A HN 0.444 nan 8.150 nan 0.000 0.505 123 V N 2.590 122.599 119.914 0.159 0.000 2.328 123 V HA 0.625 4.746 4.120 0.002 0.000 0.278 123 V C 0.571 176.760 176.094 0.158 0.000 1.021 123 V CA 0.116 62.500 62.300 0.140 0.000 0.838 123 V CB 0.558 32.424 31.823 0.073 0.000 0.999 123 V HN 1.171 nan 8.190 nan 0.000 0.447 124 A N 3.740 126.692 122.820 0.219 0.000 2.347 124 A HA 1.091 5.413 4.320 0.002 0.000 0.301 124 A C 0.268 178.001 177.584 0.249 0.000 1.163 124 A CA -0.260 51.906 52.037 0.215 0.000 0.860 124 A CB 1.751 20.904 19.000 0.256 0.000 1.367 124 A HN 1.940 nan 8.150 nan 0.000 0.461 125 G N -2.066 106.923 108.800 0.314 0.000 2.392 125 G HA2 0.297 4.258 3.960 0.002 0.000 0.677 125 G HA3 0.297 4.258 3.960 0.002 0.000 0.677 125 G C 0.204 175.144 174.900 0.067 0.000 1.334 125 G CA 0.225 45.424 45.100 0.164 0.000 0.961 125 G HN 1.097 nan 8.290 nan 0.000 0.616 126 T N 0.486 114.962 114.554 -0.130 0.000 2.770 126 T HA 0.113 4.465 4.350 0.002 0.000 0.263 126 T C 0.822 175.300 174.700 -0.371 0.000 1.039 126 T CA 1.827 63.718 62.100 -0.349 0.000 1.142 126 T CB -0.199 68.210 68.868 -0.766 0.000 0.868 126 T HN 0.631 nan 8.240 nan 0.000 0.435 127 H N -1.423 117.644 119.070 -0.005 0.000 2.747 127 H HA 0.517 5.075 4.556 0.003 0.000 0.371 127 H C 1.192 176.551 175.328 0.053 0.000 1.161 127 H CA -0.436 55.610 56.048 -0.002 0.000 1.167 127 H CB 1.436 31.157 29.762 -0.069 0.000 1.732 127 H HN 0.333 nan 8.280 nan 0.000 0.544 128 G N 1.290 110.214 108.800 0.207 0.000 2.176 128 G HA2 -0.324 3.637 3.960 0.002 0.000 0.253 128 G HA3 -0.324 3.637 3.960 0.002 0.000 0.253 128 G C 1.181 176.151 174.900 0.116 0.000 0.979 128 G CA 0.536 45.734 45.100 0.164 0.000 0.641 128 G HN 0.570 nan 8.290 nan 0.000 0.530 129 K N -0.388 120.077 120.400 0.109 0.000 2.057 129 K HA -0.014 4.307 4.320 0.002 0.000 0.206 129 K C 2.574 179.208 176.600 0.056 0.000 1.050 129 K CA 1.672 58.006 56.287 0.080 0.000 0.935 129 K CB -0.262 32.284 32.500 0.077 0.000 0.715 129 K HN 0.358 nan 8.250 nan 0.000 0.439 130 T N 0.599 115.185 114.554 0.054 0.000 2.777 130 T HA -0.102 4.250 4.350 0.002 0.000 0.266 130 T C 1.953 176.684 174.700 0.052 0.000 1.040 130 T CA 1.557 63.673 62.100 0.027 0.000 1.141 130 T CB -0.237 68.614 68.868 -0.028 0.000 0.868 130 T HN 0.229 nan 8.240 nan 0.000 0.444 131 T N 1.658 116.262 114.554 0.084 0.000 2.737 131 T HA -0.093 4.259 4.350 0.002 0.000 0.265 131 T C 2.297 177.010 174.700 0.022 0.000 1.038 131 T CA 1.552 63.729 62.100 0.128 0.000 1.144 131 T CB -0.572 68.389 68.868 0.155 0.000 0.866 131 T HN 0.375 nan 8.240 nan 0.000 0.434 132 T N 1.639 116.188 114.554 -0.009 0.000 2.777 132 T HA -0.099 4.252 4.350 0.002 0.000 0.266 132 T C 2.273 176.917 174.700 -0.092 0.000 1.040 132 T CA 1.586 63.639 62.100 -0.078 0.000 1.141 132 T CB -0.654 68.190 68.868 -0.040 0.000 0.868 132 T HN 0.385 nan 8.240 nan 0.000 0.444 133 T N 2.266 116.796 114.554 -0.040 0.000 2.684 133 T HA 0.085 4.436 4.350 0.002 0.000 0.267 133 T C 1.366 176.007 174.700 -0.098 0.000 1.036 133 T CA 0.922 62.994 62.100 -0.047 0.000 1.148 133 T CB -0.487 68.383 68.868 0.004 0.000 0.863 133 T HN 0.536 nan 8.240 nan 0.000 0.436 140 Y N 1.871 122.102 120.300 -0.115 0.000 2.293 140 Y HA -0.200 4.351 4.550 0.002 0.000 0.291 140 Y C 2.653 178.508 175.900 -0.075 0.000 1.137 140 Y CA 2.211 60.226 58.100 -0.141 0.000 1.202 140 Y CB -0.171 38.183 38.460 -0.177 0.000 0.990 140 Y HN 0.138 nan 8.280 nan 0.000 0.537 141 T N -0.697 113.928 114.554 0.119 0.000 2.777 141 T HA -0.244 4.108 4.350 0.002 0.000 0.266 141 T C 1.769 176.489 174.700 0.033 0.000 1.040 141 T CA 1.541 63.694 62.100 0.088 0.000 1.141 141 T CB -0.258 68.660 68.868 0.083 0.000 0.868 141 T HN 0.198 nan 8.240 nan 0.000 0.444 142 Q N 1.286 121.091 119.800 0.008 0.000 2.170 142 Q HA 0.116 4.457 4.340 0.002 0.000 0.203 142 Q C 2.077 178.055 176.000 -0.037 0.000 0.976 142 Q CA 1.468 57.263 55.803 -0.013 0.000 0.858 142 Q CB -0.560 28.166 28.738 -0.019 0.000 0.907 142 Q HN 0.501 nan 8.270 nan 0.000 0.433 143 A N 0.067 122.841 122.820 -0.076 0.000 2.239 143 A HA -0.018 4.303 4.320 0.002 0.000 0.209 143 A C 0.177 177.717 177.584 -0.073 0.000 1.171 143 A CA 0.784 52.752 52.037 -0.115 0.000 0.768 143 A CB -0.354 18.501 19.000 -0.241 0.000 0.790 143 A HN 0.454 nan 8.150 nan 0.000 0.478 144 K N -2.003 118.381 120.400 -0.026 0.000 3.167 144 K HA -0.164 4.157 4.320 0.002 0.000 0.272 144 K C 0.195 176.813 176.600 0.031 0.000 1.137 144 K CA 0.873 57.166 56.287 0.011 0.000 0.800 144 K CB -2.151 30.353 32.500 0.007 0.000 1.253 144 K HN 0.529 nan 8.250 nan 0.000 0.497 145 L N -0.055 121.184 121.223 0.026 0.000 2.585 145 L HA 0.058 4.399 4.340 0.002 0.000 0.226 145 L C 0.569 177.558 176.870 0.199 0.000 1.113 145 L CA 0.007 54.895 54.840 0.080 0.000 0.876 145 L CB 0.060 42.047 42.059 -0.120 0.000 1.072 145 L HN 0.280 nan 8.230 nan 0.000 0.468 146 D N 0.713 121.219 120.400 0.176 0.000 2.737 146 D HA -0.115 4.526 4.640 0.002 0.000 0.238 146 D C -2.144 174.325 176.300 0.282 0.000 1.157 146 D CA 0.024 54.155 54.000 0.218 0.000 0.694 146 D CB -0.024 40.883 40.800 0.178 0.000 1.021 146 D HN 0.160 nan 8.370 nan 0.000 0.420 147 P HA 0.148 nan 4.420 nan 0.000 0.274 147 P C -0.124 177.367 177.300 0.318 0.000 1.237 147 P CA -0.262 63.049 63.100 0.351 0.000 0.793 147 P CB 0.846 32.738 31.700 0.321 0.000 0.977 148 T N 2.632 117.320 114.554 0.223 0.000 2.889 148 T HA 0.520 4.871 4.350 0.002 0.000 0.291 148 T C -0.062 174.748 174.700 0.184 0.000 0.995 148 T CA 0.173 62.326 62.100 0.088 0.000 1.092 148 T CB -0.293 68.596 68.868 0.036 0.000 0.954 148 T HN 0.336 nan 8.240 nan 0.000 0.506 149 F N 0.063 120.081 119.950 0.112 0.000 2.588 149 F HA 0.813 5.341 4.527 0.002 0.000 0.310 149 F C -1.316 174.523 175.800 0.066 0.000 1.082 149 F CA -1.419 56.627 58.000 0.077 0.000 0.929 149 F CB 1.293 40.334 39.000 0.068 0.000 1.254 149 F HN 0.199 nan 8.300 nan 0.000 0.455 150 V N 2.587 122.660 119.914 0.265 0.000 2.445 150 V HA 0.345 4.466 4.120 0.002 0.000 0.283 150 V C -0.837 175.369 176.094 0.187 0.000 1.014 150 V CA -0.644 61.757 62.300 0.168 0.000 0.852 150 V CB 1.005 32.879 31.823 0.086 0.000 1.021 150 V HN 0.975 nan 8.190 nan 0.000 0.435 151 N N 2.640 121.468 118.700 0.214 0.000 2.459 151 N HA 0.509 5.251 4.740 0.002 0.000 0.288 151 N C 1.020 176.570 175.510 0.067 0.000 1.186 151 N CA -0.154 52.975 53.050 0.131 0.000 0.917 151 N CB 2.149 40.715 38.487 0.130 0.000 1.219 151 N HN 0.724 nan 8.380 nan 0.000 0.525 152 G N -0.109 108.705 108.800 0.022 0.000 3.314 152 G HA2 0.407 4.368 3.960 0.002 0.000 0.238 152 G HA3 0.407 4.368 3.960 0.002 0.000 0.238 152 G C 0.180 175.030 174.900 -0.083 0.000 1.184 152 G CA -0.067 45.021 45.100 -0.020 0.000 0.806 152 G HN 0.654 nan 8.290 nan 0.000 0.536 153 G N -0.829 107.937 108.800 -0.056 0.000 2.576 153 G HA2 0.426 4.387 3.960 0.002 0.000 0.290 153 G HA3 0.426 4.387 3.960 0.002 0.000 0.290 153 G C -1.403 173.484 174.900 -0.021 0.000 1.442 153 G CA -0.957 44.089 45.100 -0.090 0.000 0.792 153 G HN 0.234 nan 8.290 nan 0.000 0.491 154 L N 0.583 121.790 121.223 -0.026 0.000 2.540 154 L HA 0.375 4.716 4.340 0.002 0.000 0.276 154 L C 0.393 177.264 176.870 0.001 0.000 1.212 154 L CA 0.156 54.998 54.840 0.004 0.000 0.893 154 L CB 0.994 43.044 42.059 -0.015 0.000 1.138 154 L HN 0.257 nan 8.230 nan 0.000 0.491 155 V N 6.990 126.923 119.914 0.033 0.000 2.353 155 V HA 0.136 4.257 4.120 0.002 0.000 0.264 155 V C 1.232 177.308 176.094 -0.031 0.000 1.049 155 V CA -0.393 61.892 62.300 -0.025 0.000 0.896 155 V CB 0.544 32.295 31.823 -0.119 0.000 1.025 155 V HN 0.810 nan 8.190 nan 0.000 0.475 156 K N 2.103 122.448 120.400 -0.091 0.000 2.057 156 K HA -0.125 4.197 4.320 0.002 0.000 0.207 156 K C 2.236 178.794 176.600 -0.069 0.000 1.049 156 K CA 1.500 57.732 56.287 -0.092 0.000 0.931 156 K CB -0.092 32.319 32.500 -0.147 0.000 0.714 156 K HN 0.594 nan 8.250 nan 0.000 0.440 157 S N 0.446 116.097 115.700 -0.082 0.000 2.400 157 S HA -0.151 4.320 4.470 0.002 0.000 0.232 157 S C 1.900 176.494 174.600 -0.010 0.000 1.025 157 S CA 1.353 59.526 58.200 -0.046 0.000 0.993 157 S CB -0.090 63.088 63.200 -0.036 0.000 0.808 157 S HN 0.451 nan 8.310 nan 0.000 0.478 158 A N -0.106 122.724 122.820 0.017 0.000 2.095 158 A HA 0.487 4.808 4.320 0.002 0.000 0.212 158 A C 1.717 179.338 177.584 0.061 0.000 1.162 158 A CA 0.956 53.035 52.037 0.070 0.000 0.753 158 A CB -0.655 18.482 19.000 0.228 0.000 0.840 158 A HN 0.926 nan 8.150 nan 0.000 0.468 159 G N -0.400 108.425 108.800 0.041 0.000 2.153 159 G HA2 -0.272 3.690 3.960 0.002 0.000 0.252 159 G HA3 -0.272 3.690 3.960 0.002 0.000 0.252 159 G C 0.006 174.934 174.900 0.046 0.000 0.994 159 G CA 0.882 45.999 45.100 0.029 0.000 0.698 159 G HN 1.062 nan 8.290 nan 0.000 0.521 160 K N -2.450 118.003 120.400 0.088 0.000 2.579 160 K HA 0.599 4.920 4.320 0.002 0.000 0.284 160 K C 0.262 176.963 176.600 0.169 0.000 0.990 160 K CA -0.919 55.428 56.287 0.100 0.000 0.880 160 K CB 0.399 32.955 32.500 0.094 0.000 1.488 160 K HN -0.120 nan 8.250 nan 0.000 0.425 161 N N -0.317 118.460 118.700 0.128 0.000 2.416 161 N HA 0.128 4.869 4.740 0.002 0.000 0.177 161 N C -0.532 175.142 175.510 0.273 0.000 1.036 161 N CA 0.738 53.885 53.050 0.163 0.000 0.901 161 N CB 0.416 38.945 38.487 0.070 0.000 0.976 161 N HN 0.647 nan 8.380 nan 0.000 0.444 162 A N -0.797 122.104 122.820 0.136 0.000 2.572 162 A HA 0.581 4.903 4.320 0.002 0.000 0.295 162 A C -1.555 175.803 177.584 -0.376 0.000 1.072 162 A CA -0.623 51.342 52.037 -0.120 0.000 0.691 162 A CB 1.670 20.624 19.000 -0.076 0.000 1.291 162 A HN 0.269 nan 8.150 nan 0.000 0.404 163 H N 1.501 120.012 119.070 -0.932 0.000 3.029 163 H HA 0.449 5.006 4.556 0.002 0.000 0.358 163 H C -2.181 172.868 175.328 -0.466 0.000 1.129 163 H CA -0.532 55.096 56.048 -0.699 0.000 1.230 163 H CB 1.585 30.800 29.762 -0.911 0.000 1.827 163 H HN 0.700 nan 8.280 nan 0.000 0.530 164 L N 4.802 125.552 121.223 -0.789 0.000 2.278 164 L HA 0.482 4.823 4.340 0.002 0.000 0.287 164 L C 0.141 176.637 176.870 -0.624 0.000 1.072 164 L CA 0.281 54.810 54.840 -0.520 0.000 0.819 164 L CB 0.537 42.413 42.059 -0.305 0.000 1.176 164 L HN 0.717 nan 8.230 nan 0.000 0.435 165 G N 3.047 111.708 108.800 -0.232 0.000 2.491 165 G HA2 0.544 4.506 3.960 0.002 0.000 0.327 165 G HA3 0.544 4.506 3.960 0.002 0.000 0.327 165 G C 0.239 175.148 174.900 0.015 0.000 1.189 165 G CA -0.209 44.884 45.100 -0.012 0.000 0.956 165 G HN 0.934 nan 8.290 nan 0.000 0.491 166 A N -0.214 122.642 122.820 0.060 0.000 2.251 166 A HA 0.426 4.747 4.320 0.002 0.000 0.209 166 A C 1.643 179.266 177.584 0.066 0.000 1.187 166 A CA 0.839 52.904 52.037 0.047 0.000 0.823 166 A CB -0.521 18.505 19.000 0.044 0.000 0.846 166 A HN 1.022 nan 8.150 nan 0.000 0.486 167 S N -1.345 114.421 115.700 0.109 0.000 2.719 167 S HA 0.450 4.921 4.470 0.002 0.000 0.285 167 S C 0.745 175.388 174.600 0.070 0.000 1.137 167 S CA -0.632 57.638 58.200 0.116 0.000 1.012 167 S CB 0.686 64.040 63.200 0.257 0.000 1.134 167 S HN 0.290 nan 8.310 nan 0.000 0.544 168 R N -1.179 119.304 120.500 -0.029 0.000 2.297 168 R HA 0.169 4.510 4.340 0.002 0.000 0.197 168 R C -0.515 175.765 176.300 -0.032 0.000 0.943 168 R CA 0.127 56.186 56.100 -0.068 0.000 1.038 168 R CB -0.185 30.021 30.300 -0.157 0.000 0.957 168 R HN 0.571 nan 8.270 nan 0.000 0.484 169 Y N 0.540 120.929 120.300 0.148 0.000 2.359 169 Y HA 0.176 4.728 4.550 0.003 0.000 0.330 169 Y C 0.067 176.047 175.900 0.134 0.000 1.143 169 Y CA -0.457 57.749 58.100 0.176 0.000 1.318 169 Y CB 0.690 39.269 38.460 0.199 0.000 1.234 169 Y HN -0.099 nan 8.280 nan 0.000 0.522 170 L N 5.302 126.689 121.223 0.274 0.000 2.406 170 L HA 0.587 4.929 4.340 0.002 0.000 0.272 170 L C -1.752 175.191 176.870 0.121 0.000 0.980 170 L CA -0.676 54.267 54.840 0.172 0.000 0.831 170 L CB 0.946 43.078 42.059 0.121 0.000 1.253 170 L HN 0.367 nan 8.230 nan 0.000 0.406 171 I N 4.950 125.588 120.570 0.114 0.000 2.339 171 I HA 0.780 4.951 4.170 0.002 0.000 0.290 171 I C 0.101 176.287 176.117 0.114 0.000 0.994 171 I CA -0.702 60.629 61.300 0.051 0.000 1.191 171 I CB 0.830 38.818 38.000 -0.021 0.000 1.343 171 I HN 0.785 nan 8.210 nan 0.000 0.458 172 A N 5.140 128.014 122.820 0.089 0.000 2.455 172 A HA 0.517 4.838 4.320 0.002 0.000 0.300 172 A C -0.371 177.270 177.584 0.095 0.000 1.040 172 A CA -0.702 51.398 52.037 0.104 0.000 0.697 172 A CB 1.426 20.487 19.000 0.102 0.000 1.265 172 A HN 0.719 nan 8.150 nan 0.000 0.407 173 E N 1.517 121.768 120.200 0.086 0.000 2.376 173 E HA 0.447 4.798 4.350 0.002 0.000 0.266 173 E C -0.003 176.640 176.600 0.072 0.000 1.009 173 E CA -0.021 56.421 56.400 0.071 0.000 0.902 173 E CB 0.658 30.388 29.700 0.051 0.000 0.972 173 E HN 0.795 nan 8.360 nan 0.000 0.439 174 A N 4.965 127.827 122.820 0.069 0.000 2.328 174 A HA 0.193 4.514 4.320 0.002 0.000 0.318 174 A C -0.865 176.665 177.584 -0.090 0.000 1.347 174 A CA -0.790 51.281 52.037 0.056 0.000 0.842 174 A CB 0.853 19.927 19.000 0.124 0.000 1.148 174 A HN 0.683 nan 8.150 nan 0.000 0.499 175 D N 2.159 122.476 120.400 -0.138 0.000 2.312 175 D HA 0.136 4.778 4.640 0.002 0.000 0.252 175 D C 1.115 177.019 176.300 -0.661 0.000 1.150 175 D CA -0.014 53.817 54.000 -0.282 0.000 0.870 175 D CB 1.019 41.720 40.800 -0.165 0.000 1.153 175 D HN 0.607 nan 8.370 nan 0.000 0.457 176 E N 2.176 121.854 120.200 -0.870 0.000 2.474 176 E HA -0.089 4.263 4.350 0.002 0.000 0.195 176 E C 1.087 177.387 176.600 -0.499 0.000 1.039 176 E CA 0.229 55.886 56.400 -1.238 0.000 0.881 176 E CB -0.319 28.588 29.700 -1.323 0.000 0.970 176 E HN 0.355 nan 8.360 nan 0.000 0.486 177 S N 1.964 117.375 115.700 -0.481 0.000 2.419 177 S HA -0.174 4.297 4.470 0.002 0.000 0.235 177 S C 1.051 175.475 174.600 -0.294 0.000 1.019 177 S CA 1.468 59.306 58.200 -0.604 0.000 0.982 177 S CB -0.335 62.265 63.200 -1.001 0.000 0.789 177 S HN 0.365 nan 8.310 nan 0.000 0.490 178 D N -0.543 119.703 120.400 -0.256 0.000 2.513 178 D HA 0.536 5.177 4.640 0.002 0.000 0.222 178 D C 0.807 177.000 176.300 -0.178 0.000 1.210 178 D CA 0.205 54.092 54.000 -0.188 0.000 0.825 178 D CB -0.113 40.618 40.800 -0.115 0.000 1.037 178 D HN 0.588 nan 8.370 nan 0.000 0.506 179 A N 0.662 123.363 122.820 -0.197 0.000 2.945 179 A HA -0.293 4.028 4.320 0.002 0.000 0.263 179 A C 1.813 179.453 177.584 0.094 0.000 1.293 179 A CA 1.535 53.550 52.037 -0.036 0.000 0.944 179 A CB -2.569 16.410 19.000 -0.036 0.000 1.093 179 A HN 0.784 nan 8.150 nan 0.000 0.786 180 S N -0.185 115.530 115.700 0.026 0.000 2.515 180 S HA 0.039 4.510 4.470 0.002 0.000 0.231 180 S C 1.534 176.292 174.600 0.263 0.000 0.987 180 S CA 1.127 59.411 58.200 0.139 0.000 0.936 180 S CB -0.795 62.487 63.200 0.137 0.000 0.766 180 S HN 1.702 nan 8.310 nan 0.000 0.528 181 F N 2.378 122.269 119.950 -0.098 0.000 2.373 181 F HA 0.158 4.688 4.527 0.005 0.000 0.300 181 F C 1.392 177.233 175.800 0.069 0.000 1.080 181 F CA -0.376 57.553 58.000 -0.118 0.000 1.417 181 F CB -1.543 37.156 39.000 -0.501 0.000 1.070 181 F HN 0.195 nan 8.300 nan 0.000 0.546 182 L N 0.050 121.370 121.223 0.161 0.000 2.353 182 L HA -0.198 4.144 4.340 0.002 0.000 0.220 182 L C 2.630 179.475 176.870 -0.042 0.000 1.133 182 L CA 0.986 55.811 54.840 -0.025 0.000 0.798 182 L CB -1.048 40.961 42.059 -0.084 0.000 0.922 182 L HN 0.235 nan 8.230 nan 0.000 0.445 183 H N 0.044 119.165 119.070 0.086 0.000 2.462 183 H HA 0.094 4.651 4.556 0.001 0.000 0.292 183 H C 0.960 176.310 175.328 0.036 0.000 1.049 183 H CA 0.399 56.474 56.048 0.045 0.000 1.334 183 H CB 0.002 29.788 29.762 0.041 0.000 1.404 183 H HN 0.252 nan 8.280 nan 0.000 0.544 184 L N 2.320 123.663 121.223 0.201 0.000 2.380 184 L HA 0.067 4.408 4.340 0.002 0.000 0.273 184 L C 0.239 177.120 176.870 0.018 0.000 1.138 184 L CA -0.034 54.892 54.840 0.143 0.000 0.832 184 L CB 0.683 42.897 42.059 0.258 0.000 1.124 184 L HN -0.014 nan 8.230 nan 0.000 0.454 185 Q N 3.712 123.490 119.800 -0.036 0.000 2.644 185 Q HA 0.391 4.732 4.340 0.002 0.000 0.245 185 Q C -2.280 173.639 176.000 -0.136 0.000 1.064 185 Q CA -1.590 54.145 55.803 -0.114 0.000 0.860 185 Q CB 1.068 29.742 28.738 -0.108 0.000 1.145 185 Q HN 0.416 nan 8.270 nan 0.000 0.515 189 S N 2.799 118.478 115.700 -0.035 0.000 2.552 189 S HA 0.715 5.186 4.470 0.002 0.000 0.314 189 S C -0.372 174.297 174.600 0.114 0.000 1.099 189 S CA -0.596 57.626 58.200 0.037 0.000 1.070 189 S CB 1.924 65.067 63.200 -0.095 0.000 0.998 189 S HN 0.545 nan 8.310 nan 0.000 0.474 190 V N 3.844 123.855 119.914 0.161 0.000 2.509 190 V HA 0.455 4.576 4.120 0.002 0.000 0.284 190 V C -0.293 175.947 176.094 0.243 0.000 1.047 190 V CA -0.505 61.896 62.300 0.169 0.000 0.952 190 V CB 1.535 33.419 31.823 0.101 0.000 0.988 190 V HN 0.667 nan 8.190 nan 0.000 0.469 191 V N 4.217 124.273 119.914 0.237 0.000 2.376 191 V HA 0.248 4.369 4.120 0.002 0.000 0.287 191 V C 1.027 177.224 176.094 0.172 0.000 1.015 191 V CA 0.048 62.478 62.300 0.217 0.000 0.834 191 V CB 1.351 33.281 31.823 0.178 0.000 1.001 191 V HN 1.046 nan 8.190 nan 0.000 0.428 192 T N 1.312 115.962 114.554 0.160 0.000 2.896 192 T HA 0.075 4.426 4.350 0.002 0.000 0.263 192 T C 0.590 175.331 174.700 0.069 0.000 1.050 192 T CA 1.198 63.406 62.100 0.181 0.000 1.140 192 T CB -0.113 68.851 68.868 0.159 0.000 0.877 192 T HN 0.828 nan 8.240 nan 0.000 0.457 196 P HA 0.134 nan 4.420 nan 0.000 0.265 196 P C -1.157 176.250 177.300 0.180 0.000 1.222 196 P CA 0.641 63.789 63.100 0.080 0.000 0.767 196 P CB 0.335 31.982 31.700 -0.089 0.000 0.801 197 D N 1.387 121.881 120.400 0.157 0.000 2.599 197 D HA 0.324 4.966 4.640 0.002 0.000 0.252 197 D C -0.627 175.739 176.300 0.111 0.000 1.232 197 D CA 0.072 54.114 54.000 0.070 0.000 0.819 197 D CB 0.929 41.676 40.800 -0.087 0.000 1.401 197 D HN 0.377 nan 8.370 nan 0.000 0.429 201 T N -0.149 114.404 114.554 -0.001 0.000 2.833 201 T HA -0.125 4.226 4.350 0.002 0.000 0.269 201 T C 1.044 175.464 174.700 -0.466 0.000 1.054 201 T CA 1.130 63.065 62.100 -0.276 0.000 1.135 201 T CB -0.180 68.432 68.868 -0.427 0.000 0.869 201 T HN 0.224 nan 8.240 nan 0.000 0.466 202 Y N 0.697 121.047 120.300 0.083 0.000 2.658 202 Y HA 0.359 4.910 4.550 0.001 0.000 0.276 202 Y C 0.515 176.463 175.900 0.080 0.000 1.167 202 Y CA -0.709 57.439 58.100 0.080 0.000 1.230 202 Y CB -0.313 38.208 38.460 0.101 0.000 1.144 202 Y HN 0.159 nan 8.280 nan 0.000 0.529 203 E N -0.402 119.877 120.200 0.131 0.000 2.539 203 E HA -0.266 4.085 4.350 0.002 0.000 0.253 203 E C 1.479 178.158 176.600 0.131 0.000 1.145 203 E CA 0.930 57.393 56.400 0.105 0.000 0.738 203 E CB -1.554 28.195 29.700 0.081 0.000 1.308 203 E HN 0.733 nan 8.360 nan 0.000 0.409 204 G N 0.113 109.014 108.800 0.169 0.000 2.166 204 G HA2 -0.359 3.602 3.960 0.002 0.000 0.260 204 G HA3 -0.359 3.602 3.960 0.002 0.000 0.260 204 G C -0.266 174.738 174.900 0.173 0.000 0.986 204 G CA 0.302 45.499 45.100 0.161 0.000 0.683 204 G HN 0.417 nan 8.290 nan 0.000 0.527 205 D N -1.013 119.510 120.400 0.205 0.000 2.441 205 D HA 0.457 5.098 4.640 0.002 0.000 0.231 205 D C 0.931 177.367 176.300 0.226 0.000 1.073 205 D CA -1.054 53.060 54.000 0.190 0.000 0.850 205 D CB 0.131 41.020 40.800 0.148 0.000 1.062 205 D HN 0.030 nan 8.370 nan 0.000 0.524 206 F N 2.834 122.815 119.950 0.053 0.000 2.269 206 F HA -0.144 4.385 4.527 0.004 0.000 0.301 206 F C 1.822 177.620 175.800 -0.003 0.000 1.082 206 F CA 0.964 58.970 58.000 0.009 0.000 1.360 206 F CB 0.622 39.622 39.000 0.000 0.000 1.041 206 F HN 0.359 nan 8.300 nan 0.000 0.512 207 E N 0.776 120.989 120.200 0.021 0.000 2.204 207 E HA -0.093 4.258 4.350 0.002 0.000 0.194 207 E C 0.885 177.449 176.600 -0.060 0.000 0.989 207 E CA 0.617 56.982 56.400 -0.058 0.000 0.824 207 E CB -0.192 29.522 29.700 0.023 0.000 0.756 207 E HN 0.457 nan 8.360 nan 0.000 0.477 211 A N 1.344 124.132 122.820 -0.053 0.000 1.933 211 A HA -0.118 4.204 4.320 0.002 0.000 0.218 211 A C 1.961 179.560 177.584 0.025 0.000 1.175 211 A CA 2.302 54.334 52.037 -0.008 0.000 0.628 211 A CB -0.760 18.249 19.000 0.015 0.000 0.814 211 A HN 0.307 nan 8.150 nan 0.000 0.444 212 T N -1.516 113.085 114.554 0.077 0.000 2.777 212 T HA -0.114 4.238 4.350 0.002 0.000 0.266 212 T C 1.695 176.444 174.700 0.080 0.000 1.040 212 T CA 1.586 63.764 62.100 0.130 0.000 1.141 212 T CB -0.406 68.648 68.868 0.309 0.000 0.868 212 T HN 0.551 nan 8.240 nan 0.000 0.444 213 Y N 0.954 121.293 120.300 0.065 0.000 2.224 213 Y HA -0.113 4.439 4.550 0.003 0.000 0.289 213 Y C 2.535 178.412 175.900 -0.038 0.000 1.146 213 Y CA 0.572 58.719 58.100 0.079 0.000 1.182 213 Y CB -0.559 37.928 38.460 0.046 0.000 0.983 213 Y HN -0.004 nan 8.280 nan 0.000 0.524 214 V N 0.133 120.059 119.914 0.020 0.000 2.295 214 V HA -0.320 3.801 4.120 0.002 0.000 0.246 214 V C 2.229 178.058 176.094 -0.443 0.000 1.049 214 V CA 1.875 64.035 62.300 -0.233 0.000 1.024 214 V CB -0.507 31.178 31.823 -0.230 0.000 0.648 214 V HN 0.342 nan 8.190 nan 0.000 0.447 215 K N -0.722 119.538 120.400 -0.233 0.000 2.044 215 K HA -0.245 4.076 4.320 0.002 0.000 0.210 215 K C 2.124 178.631 176.600 -0.155 0.000 1.049 215 K CA 2.208 58.408 56.287 -0.145 0.000 0.927 215 K CB -0.454 32.018 32.500 -0.046 0.000 0.713 215 K HN 0.511 nan 8.250 nan 0.000 0.443 216 F N 1.772 121.488 119.950 -0.391 0.000 2.095 216 F HA -0.219 4.310 4.527 0.003 0.000 0.298 216 F C 1.876 177.482 175.800 -0.323 0.000 1.104 216 F CA 1.311 58.979 58.000 -0.553 0.000 1.232 216 F CB -0.112 38.203 39.000 -1.142 0.000 0.987 216 F HN -0.079 nan 8.300 nan 0.000 0.475 217 L N -0.532 120.471 121.223 -0.367 0.000 2.201 217 L HA -0.227 4.114 4.340 0.002 0.000 0.212 217 L C 2.092 178.839 176.870 -0.206 0.000 1.105 217 L CA 1.242 55.870 54.840 -0.353 0.000 0.775 217 L CB -0.968 41.001 42.059 -0.150 0.000 0.913 217 L HN 0.282 nan 8.230 nan 0.000 0.440 218 H N -0.747 118.200 119.070 -0.204 0.000 2.561 218 H HA -0.049 4.509 4.556 0.004 0.000 0.278 218 H C 1.523 176.732 175.328 -0.198 0.000 1.014 218 H CA 0.027 55.978 56.048 -0.161 0.000 1.211 218 H CB 0.220 29.922 29.762 -0.100 0.000 1.365 218 H HN 0.341 nan 8.280 nan 0.000 0.594 219 N N 0.526 119.119 118.700 -0.179 0.000 2.396 219 N HA -0.024 4.717 4.740 0.002 0.000 0.180 219 N C 0.261 175.618 175.510 -0.255 0.000 1.028 219 N CA 0.282 53.197 53.050 -0.223 0.000 0.893 219 N CB 0.072 38.376 38.487 -0.304 0.000 0.967 219 N HN 0.259 nan 8.380 nan 0.000 0.440 220 L N 2.450 123.497 121.223 -0.293 0.000 2.506 220 L HA 0.074 4.416 4.340 0.002 0.000 0.281 220 L C -1.659 175.025 176.870 -0.310 0.000 1.228 220 L CA -1.243 53.414 54.840 -0.304 0.000 0.850 220 L CB -0.052 41.846 42.059 -0.269 0.000 1.110 220 L HN 0.018 nan 8.230 nan 0.000 0.496 221 P HA -0.078 nan 4.420 nan 0.000 0.271 221 P C 0.606 177.546 177.300 -0.599 0.000 1.233 221 P CA -0.199 62.499 63.100 -0.669 0.000 0.789 221 P CB 0.315 31.153 31.700 -1.436 0.000 0.951 222 F N 0.178 119.922 119.950 -0.344 0.000 2.250 222 F HA -0.194 4.332 4.527 -0.002 0.000 0.301 222 F C 1.849 177.597 175.800 -0.087 0.000 1.077 222 F CA 0.832 58.745 58.000 -0.146 0.000 1.348 222 F CB -1.822 37.164 39.000 -0.023 0.000 1.040 222 F HN 0.271 nan 8.300 nan 0.000 0.509 223 Y N 0.188 120.101 120.300 -0.646 0.000 2.466 223 Y HA 0.593 5.144 4.550 0.000 0.000 0.272 223 Y C 1.275 177.060 175.900 -0.191 0.000 1.169 223 Y CA -1.069 56.803 58.100 -0.381 0.000 1.285 223 Y CB -1.137 36.967 38.460 -0.594 0.000 1.078 223 Y HN 0.049 nan 8.280 nan 0.000 0.523 224 G N 1.438 109.987 108.800 -0.418 0.000 2.634 224 G HA2 0.353 4.314 3.960 0.002 0.000 0.255 224 G HA3 0.353 4.314 3.960 0.002 0.000 0.255 224 G C -1.454 173.396 174.900 -0.083 0.000 1.205 224 G CA -0.504 44.446 45.100 -0.250 0.000 0.884 224 G HN 0.288 nan 8.290 nan 0.000 0.549 225 L N 0.423 121.618 121.223 -0.046 0.000 2.362 225 L HA 0.768 5.109 4.340 0.002 0.000 0.275 225 L C 0.094 176.963 176.870 -0.002 0.000 0.998 225 L CA -0.686 54.160 54.840 0.010 0.000 0.820 225 L CB 1.772 43.866 42.059 0.059 0.000 1.270 225 L HN 0.703 nan 8.230 nan 0.000 0.415 226 A N 4.989 127.822 122.820 0.020 0.000 2.288 226 A HA 0.788 5.109 4.320 0.002 0.000 0.320 226 A C -0.796 176.837 177.584 0.082 0.000 1.217 226 A CA -0.466 51.593 52.037 0.037 0.000 0.840 226 A CB 0.978 19.994 19.000 0.027 0.000 1.179 226 A HN 0.575 nan 8.150 nan 0.000 0.504 230 A N 2.563 125.140 122.820 -0.404 0.000 2.067 230 A HA -0.005 4.316 4.320 0.002 0.000 0.219 230 A C 1.374 178.889 177.584 -0.115 0.000 1.158 230 A CA 2.032 53.962 52.037 -0.178 0.000 0.661 230 A CB -0.181 18.751 19.000 -0.112 0.000 0.801 230 A HN 0.896 nan 8.150 nan 0.000 0.452 231 D N 0.036 120.361 120.400 -0.126 0.000 2.340 231 D HA 0.025 4.666 4.640 0.002 0.000 0.220 231 D C -0.106 176.164 176.300 -0.050 0.000 1.039 231 D CA 0.316 54.288 54.000 -0.046 0.000 0.866 231 D CB 0.101 40.908 40.800 0.013 0.000 0.913 231 D HN 0.358 nan 8.370 nan 0.000 0.523 232 D N 0.976 121.329 120.400 -0.079 0.000 2.412 232 D HA 0.080 4.721 4.640 0.002 0.000 0.224 232 D C -1.497 174.775 176.300 -0.047 0.000 1.093 232 D CA -1.946 52.018 54.000 -0.059 0.000 0.850 232 D CB 2.254 43.008 40.800 -0.077 0.000 1.046 232 D HN -0.087 nan 8.370 nan 0.000 0.507 233 P HA -0.124 nan 4.420 nan 0.000 0.218 233 P C 1.620 178.915 177.300 -0.008 0.000 1.149 233 P CA 0.374 63.465 63.100 -0.015 0.000 0.817 233 P CB 0.618 32.313 31.700 -0.007 0.000 0.785 234 V N 0.290 120.206 119.914 0.003 0.000 2.307 234 V HA -0.157 3.964 4.120 0.002 0.000 0.245 234 V C 2.067 178.134 176.094 -0.045 0.000 1.045 234 V CA 1.077 63.383 62.300 0.011 0.000 1.024 234 V CB -0.900 30.970 31.823 0.077 0.000 0.651 234 V HN 0.012 nan 8.190 nan 0.000 0.449 238 L N 1.343 122.550 121.223 -0.027 0.000 2.418 238 L HA 0.090 4.431 4.340 0.002 0.000 0.218 238 L C 2.131 178.994 176.870 -0.012 0.000 1.125 238 L CA 0.203 55.026 54.840 -0.029 0.000 0.835 238 L CB 0.102 42.129 42.059 -0.054 0.000 0.953 238 L HN 0.032 nan 8.230 nan 0.000 0.454 239 V N 1.003 120.913 119.914 -0.007 0.000 2.282 239 V HA -0.215 3.907 4.120 0.002 0.000 0.249 239 V C -0.108 175.998 176.094 0.020 0.000 1.057 239 V CA 2.109 64.413 62.300 0.007 0.000 1.032 239 V CB -1.549 30.278 31.823 0.007 0.000 0.645 239 V HN 0.394 nan 8.190 nan 0.000 0.447 240 P HA -0.124 nan 4.420 nan 0.000 0.221 240 P C 1.357 178.680 177.300 0.039 0.000 1.145 240 P CA 1.273 64.389 63.100 0.026 0.000 0.795 240 P CB -0.072 31.639 31.700 0.019 0.000 0.775 241 K N -1.118 119.306 120.400 0.040 0.000 2.426 241 K HA 0.069 4.391 4.320 0.002 0.000 0.193 241 K C 1.599 178.283 176.600 0.140 0.000 1.028 241 K CA 0.217 56.546 56.287 0.070 0.000 1.047 241 K CB -0.019 32.499 32.500 0.029 0.000 0.821 241 K HN 0.020 nan 8.250 nan 0.000 0.513 242 V N 0.428 120.401 119.914 0.099 0.000 2.323 242 V HA -0.068 4.054 4.120 0.002 0.000 0.244 242 V C 1.442 177.660 176.094 0.205 0.000 1.041 242 V CA 1.727 64.100 62.300 0.121 0.000 1.025 242 V CB -0.686 31.167 31.823 0.050 0.000 0.656 242 V HN 0.583 nan 8.190 nan 0.000 0.451 243 G N 0.710 109.578 108.800 0.112 0.000 2.160 243 G HA2 -0.233 3.729 3.960 0.002 0.000 0.251 243 G HA3 -0.233 3.729 3.960 0.002 0.000 0.251 243 G C 0.137 175.067 174.900 0.050 0.000 1.008 243 G CA 0.388 45.525 45.100 0.062 0.000 0.724 243 G HN 0.434 nan 8.290 nan 0.000 0.514 244 R N -0.773 119.761 120.500 0.057 0.000 2.799 244 R HA 0.443 4.784 4.340 0.002 0.000 0.270 244 R C 0.022 176.350 176.300 0.047 0.000 1.010 244 R CA -1.002 55.123 56.100 0.042 0.000 0.916 244 R CB 0.530 30.834 30.300 0.007 0.000 1.228 244 R HN 0.377 nan 8.270 nan 0.000 0.469 245 Q N 1.264 121.096 119.800 0.053 0.000 2.263 245 Q HA 0.115 4.456 4.340 0.002 0.000 0.289 245 Q C -0.898 175.137 176.000 0.058 0.000 1.061 245 Q CA 0.364 56.203 55.803 0.061 0.000 0.927 245 Q CB 0.605 29.388 28.738 0.074 0.000 1.154 245 Q HN 0.277 nan 8.270 nan 0.000 0.378 246 V N 6.348 126.300 119.914 0.062 0.000 2.417 246 V HA 0.384 4.505 4.120 0.002 0.000 0.291 246 V C -0.136 176.011 176.094 0.089 0.000 1.024 246 V CA -0.714 61.626 62.300 0.067 0.000 0.861 246 V CB 1.629 33.483 31.823 0.051 0.000 0.985 246 V HN 0.708 nan 8.190 nan 0.000 0.436 247 I N 4.523 125.165 120.570 0.119 0.000 2.404 247 I HA 0.472 4.644 4.170 0.002 0.000 0.293 247 I C 0.502 176.733 176.117 0.190 0.000 0.992 247 I CA 0.009 61.412 61.300 0.172 0.000 1.149 247 I CB 2.235 40.368 38.000 0.221 0.000 1.315 247 I HN 0.781 nan 8.210 nan 0.000 0.446 248 T N 4.126 118.790 114.554 0.183 0.000 2.950 248 T HA 0.762 5.113 4.350 0.002 0.000 0.288 248 T C -0.769 174.076 174.700 0.242 0.000 1.035 248 T CA -0.534 61.643 62.100 0.128 0.000 1.028 248 T CB 2.027 70.903 68.868 0.014 0.000 1.109 248 T HN 0.464 nan 8.240 nan 0.000 0.514 249 Y N -1.458 118.886 120.300 0.073 0.000 2.571 249 Y HA 0.838 5.389 4.550 0.002 0.000 0.341 249 Y C -0.137 175.760 175.900 -0.004 0.000 1.076 249 Y CA -0.662 57.472 58.100 0.056 0.000 1.029 249 Y CB 1.321 39.792 38.460 0.017 0.000 1.308 249 Y HN 1.250 nan 8.280 nan 0.000 0.461 250 G N 0.726 109.540 108.800 0.023 0.000 2.352 250 G HA2 0.066 4.027 3.960 0.002 0.000 0.283 250 G HA3 0.066 4.027 3.960 0.002 0.000 0.283 250 G C -1.085 173.719 174.900 -0.159 0.000 1.308 250 G CA -0.574 44.472 45.100 -0.090 0.000 0.892 250 G HN 0.580 nan 8.290 nan 0.000 0.504 251 F N 1.241 121.177 119.950 -0.024 0.000 2.615 251 F HA 0.323 4.851 4.527 0.002 0.000 0.297 251 F C 2.151 177.947 175.800 -0.006 0.000 1.124 251 F CA 0.914 58.906 58.000 -0.014 0.000 1.451 251 F CB 0.398 39.378 39.000 -0.035 0.000 1.103 251 F HN 0.368 nan 8.300 nan 0.000 0.569 252 S N 0.907 116.687 115.700 0.134 0.000 2.558 252 S HA -0.129 4.343 4.470 0.002 0.000 0.293 252 S C 1.541 176.174 174.600 0.055 0.000 1.292 252 S CA -0.340 57.903 58.200 0.071 0.000 1.063 252 S CB 0.636 63.852 63.200 0.026 0.000 0.831 252 S HN 0.303 nan 8.310 nan 0.000 0.499 253 E N 2.987 123.216 120.200 0.048 0.000 2.267 253 E HA -0.124 4.227 4.350 0.002 0.000 0.197 253 E C 1.547 178.160 176.600 0.022 0.000 0.998 253 E CA 1.495 57.917 56.400 0.036 0.000 0.830 253 E CB -0.084 29.635 29.700 0.032 0.000 0.751 253 E HN 0.771 nan 8.360 nan 0.000 0.491 254 Q N -0.491 119.319 119.800 0.017 0.000 2.360 254 Q HA 0.346 4.687 4.340 0.002 0.000 0.202 254 Q C -0.171 175.834 176.000 0.009 0.000 0.915 254 Q CA 0.476 56.285 55.803 0.009 0.000 0.943 254 Q CB 0.578 29.320 28.738 0.006 0.000 1.064 254 Q HN 0.230 nan 8.270 nan 0.000 0.511 255 A N 0.785 123.613 122.820 0.013 0.000 2.477 255 A HA 0.010 4.331 4.320 0.002 0.000 0.246 255 A C 0.451 178.052 177.584 0.028 0.000 1.078 255 A CA -0.182 51.870 52.037 0.024 0.000 0.770 255 A CB 0.307 19.323 19.000 0.028 0.000 1.011 255 A HN 0.159 nan 8.150 nan 0.000 0.494 256 D N 0.386 120.821 120.400 0.058 0.000 2.097 256 D HA -0.095 4.547 4.640 0.002 0.000 0.197 256 D C -0.301 175.922 176.300 -0.127 0.000 0.984 256 D CA 1.875 55.874 54.000 -0.002 0.000 0.826 256 D CB -0.071 40.778 40.800 0.081 0.000 0.973 256 D HN 0.678 nan 8.370 nan 0.000 0.460 257 Y N 0.544 120.882 120.300 0.063 0.000 2.491 257 Y HA 0.296 4.847 4.550 0.002 0.000 0.334 257 Y C 0.547 176.469 175.900 0.036 0.000 0.969 257 Y CA -0.677 57.458 58.100 0.057 0.000 1.241 257 Y CB 0.947 39.452 38.460 0.075 0.000 1.105 257 Y HN -0.322 nan 8.280 nan 0.000 0.503 258 R N 3.913 124.463 120.500 0.084 0.000 2.346 258 R HA 0.575 4.916 4.340 0.002 0.000 0.311 258 R C -1.083 175.210 176.300 -0.012 0.000 0.983 258 R CA -0.546 55.568 56.100 0.023 0.000 0.880 258 R CB 0.702 31.011 30.300 0.015 0.000 1.100 258 R HN 0.674 nan 8.270 nan 0.000 0.453 259 I N 3.625 124.093 120.570 -0.170 0.000 2.365 259 I HA 0.226 4.397 4.170 0.002 0.000 0.291 259 I C 0.059 176.129 176.117 -0.079 0.000 1.004 259 I CA -0.009 61.128 61.300 -0.272 0.000 1.311 259 I CB 1.438 38.855 38.000 -0.973 0.000 1.401 259 I HN 0.539 nan 8.210 nan 0.000 0.491 260 E N 4.551 124.813 120.200 0.104 0.000 2.343 260 E HA 0.269 4.621 4.350 0.002 0.000 0.270 260 E C -1.118 175.637 176.600 0.259 0.000 0.895 260 E CA -0.782 55.731 56.400 0.188 0.000 0.767 260 E CB 1.621 31.399 29.700 0.131 0.000 1.248 260 E HN 0.519 nan 8.360 nan 0.000 0.440 261 D N 0.880 121.432 120.400 0.252 0.000 2.746 261 D HA -0.242 4.399 4.640 0.002 0.000 0.236 261 D C -0.812 175.653 176.300 0.274 0.000 1.129 261 D CA 0.884 55.011 54.000 0.212 0.000 0.691 261 D CB -1.653 39.232 40.800 0.141 0.000 1.077 261 D HN 0.428 nan 8.370 nan 0.000 0.432 262 Y N 1.224 121.694 120.300 0.283 0.000 2.526 262 Y HA 0.225 4.776 4.550 0.002 0.000 0.330 262 Y C 0.573 176.602 175.900 0.215 0.000 1.156 262 Y CA 0.463 58.751 58.100 0.313 0.000 1.419 262 Y CB 0.632 39.323 38.460 0.386 0.000 1.250 262 Y HN 0.047 nan 8.280 nan 0.000 0.540 263 E N 5.669 125.527 120.200 -0.570 0.000 2.292 263 E HA 0.200 4.552 4.350 0.002 0.000 0.272 263 E C -1.748 174.520 176.600 -0.553 0.000 0.881 263 E CA -0.923 55.244 56.400 -0.389 0.000 0.754 263 E CB 1.530 31.150 29.700 -0.135 0.000 1.201 263 E HN 0.760 nan 8.360 nan 0.000 0.425 264 Q N 2.397 122.058 119.800 -0.232 0.000 2.290 264 Q HA 0.344 4.685 4.340 0.002 0.000 0.259 264 Q C -1.356 174.659 176.000 0.025 0.000 0.941 264 Q CA -0.327 55.458 55.803 -0.029 0.000 0.912 264 Q CB 1.548 30.378 28.738 0.152 0.000 1.244 264 Q HN 0.440 nan 8.270 nan 0.000 0.441 265 T N 3.493 118.102 114.554 0.092 0.000 2.815 265 T HA 0.538 4.889 4.350 0.002 0.000 0.289 265 T C 0.310 175.016 174.700 0.010 0.000 1.000 265 T CA 0.236 62.366 62.100 0.051 0.000 0.958 265 T CB 1.248 70.169 68.868 0.088 0.000 0.944 265 T HN 0.985 nan 8.240 nan 0.000 0.442 266 G N 3.233 111.965 108.800 -0.113 0.000 2.596 266 G HA2 -0.287 3.675 3.960 0.002 0.000 0.304 266 G HA3 -0.287 3.675 3.960 0.002 0.000 0.304 266 G C 0.123 174.752 174.900 -0.451 0.000 1.189 266 G CA 0.488 45.425 45.100 -0.271 0.000 0.986 266 G HN 0.686 nan 8.290 nan 0.000 0.548 267 F N 2.481 122.505 119.950 0.124 0.000 2.855 267 F HA 0.452 4.981 4.527 0.002 0.000 0.317 267 F C 1.018 176.840 175.800 0.037 0.000 1.169 267 F CA -0.180 57.862 58.000 0.069 0.000 1.299 267 F CB 0.826 39.887 39.000 0.102 0.000 0.962 267 F HN 0.216 nan 8.300 nan 0.000 0.506 268 Q N 0.353 120.230 119.800 0.129 0.000 2.306 268 Q HA 0.583 4.925 4.340 0.002 0.000 0.265 268 Q C 0.130 176.090 176.000 -0.066 0.000 1.022 268 Q CA -0.879 54.932 55.803 0.013 0.000 0.853 268 Q CB 2.512 31.207 28.738 -0.070 0.000 1.327 268 Q HN 0.349 nan 8.270 nan 0.000 0.449 269 G N 1.264 110.017 108.800 -0.078 0.000 2.367 269 G HA2 0.452 4.413 3.960 0.002 0.000 0.314 269 G HA3 0.452 4.413 3.960 0.002 0.000 0.314 269 G C -0.901 173.792 174.900 -0.345 0.000 1.130 269 G CA -0.213 44.872 45.100 -0.024 0.000 0.864 269 G HN 0.541 nan 8.290 nan 0.000 0.486 270 H N 0.961 119.962 119.070 -0.115 0.000 2.689 270 H HA 0.437 4.994 4.556 0.002 0.000 0.346 270 H C -1.078 174.254 175.328 0.007 0.000 1.037 270 H CA -0.257 55.719 56.048 -0.121 0.000 1.234 270 H CB 2.042 31.726 29.762 -0.129 0.000 1.572 270 H HN 0.736 nan 8.280 nan 0.000 0.524 271 Y N -0.942 119.409 120.300 0.085 0.000 2.750 271 Y HA 0.506 5.057 4.550 0.002 0.000 0.335 271 Y C -1.227 174.721 175.900 0.080 0.000 1.252 271 Y CA -1.079 57.091 58.100 0.116 0.000 1.064 271 Y CB 0.959 39.565 38.460 0.244 0.000 1.321 271 Y HN 0.305 nan 8.280 nan 0.000 0.451 272 T N 1.764 116.487 114.554 0.281 0.000 2.829 272 T HA 0.637 4.989 4.350 0.002 0.000 0.280 272 T C -1.224 173.613 174.700 0.229 0.000 0.999 272 T CA -0.689 61.507 62.100 0.160 0.000 0.983 272 T CB 1.686 70.618 68.868 0.106 0.000 0.968 272 T HN 0.588 nan 8.240 nan 0.000 0.446 273 V N 4.522 124.538 119.914 0.170 0.000 2.417 273 V HA 0.440 4.561 4.120 0.002 0.000 0.291 273 V C -0.475 175.680 176.094 0.101 0.000 1.024 273 V CA -0.933 61.466 62.300 0.165 0.000 0.861 273 V CB 1.419 33.367 31.823 0.209 0.000 0.985 273 V HN 0.702 nan 8.190 nan 0.000 0.436 274 I N 4.054 124.664 120.570 0.066 0.000 2.312 274 I HA 0.348 4.520 4.170 0.002 0.000 0.290 274 I C 0.454 176.531 176.117 -0.067 0.000 1.008 274 I CA -0.302 61.003 61.300 0.008 0.000 1.226 274 I CB 0.831 38.832 38.000 0.001 0.000 1.371 274 I HN 0.577 nan 8.210 nan 0.000 0.468 275 C N 8.085 127.310 119.300 -0.126 0.000 2.480 275 C HA 0.215 4.676 4.460 0.002 0.000 0.358 275 C C -0.429 174.334 174.990 -0.379 0.000 1.309 275 C CA -0.585 58.193 59.018 -0.399 0.000 2.465 275 C CB 0.416 28.020 27.740 -0.228 0.000 2.379 275 C HN 0.588 nan 8.230 nan 0.000 0.642 276 P HA -0.117 nan 4.420 nan 0.000 0.217 276 P C 0.813 178.023 177.300 -0.150 0.000 1.148 276 P CA 1.462 64.392 63.100 -0.283 0.000 0.828 276 P CB -0.135 31.411 31.700 -0.257 0.000 0.783 277 N N -1.691 116.931 118.700 -0.130 0.000 2.313 277 N HA 0.014 4.755 4.740 0.002 0.000 0.207 277 N C 0.251 175.728 175.510 -0.055 0.000 1.141 277 N CA -0.076 52.933 53.050 -0.068 0.000 0.830 277 N CB -1.256 37.205 38.487 -0.044 0.000 1.008 277 N HN -0.070 nan 8.380 nan 0.000 0.481 278 N N 0.236 118.895 118.700 -0.069 0.000 2.878 278 N HA -0.241 4.501 4.740 0.002 0.000 0.247 278 N C -0.840 174.651 175.510 -0.031 0.000 1.021 278 N CA 0.923 53.946 53.050 -0.045 0.000 0.873 278 N CB -1.405 37.065 38.487 -0.027 0.000 1.128 278 N HN 0.726 nan 8.380 nan 0.000 0.571 279 E N 0.969 121.148 120.200 -0.035 0.000 2.417 279 E HA -0.035 4.316 4.350 0.002 0.000 0.261 279 E C -0.376 176.222 176.600 -0.003 0.000 1.000 279 E CA 0.050 56.442 56.400 -0.014 0.000 0.919 279 E CB 0.395 30.093 29.700 -0.004 0.000 0.955 279 E HN 0.139 nan 8.360 nan 0.000 0.455 280 R N 5.237 125.741 120.500 0.006 0.000 2.294 280 R HA 0.438 4.779 4.340 0.002 0.000 0.319 280 R C -0.336 175.974 176.300 0.017 0.000 0.984 280 R CA -0.585 55.525 56.100 0.015 0.000 0.861 280 R CB 0.830 31.138 30.300 0.014 0.000 1.104 280 R HN 0.515 nan 8.270 nan 0.000 0.451 281 I N 2.610 123.197 120.570 0.027 0.000 2.418 281 I HA 0.227 4.399 4.170 0.002 0.000 0.287 281 I C -0.433 175.679 176.117 -0.009 0.000 1.008 281 I CA -0.712 60.595 61.300 0.012 0.000 1.104 281 I CB 1.910 39.926 38.000 0.027 0.000 1.264 281 I HN 0.465 nan 8.210 nan 0.000 0.438 282 N N 5.420 124.099 118.700 -0.034 0.000 2.419 282 N HA 0.399 5.141 4.740 0.002 0.000 0.264 282 N C -0.964 174.463 175.510 -0.138 0.000 1.031 282 N CA -0.455 52.556 53.050 -0.066 0.000 0.951 282 N CB 1.748 40.213 38.487 -0.037 0.000 1.101 282 N HN 0.210 nan 8.380 nan 0.000 0.488 283 V N 3.174 122.914 119.914 -0.290 0.000 2.459 283 V HA 0.343 4.465 4.120 0.002 0.000 0.295 283 V C -0.158 175.670 176.094 -0.443 0.000 1.029 283 V CA -0.832 61.203 62.300 -0.442 0.000 0.874 283 V CB 1.631 32.981 31.823 -0.787 0.000 0.985 283 V HN 0.511 nan 8.190 nan 0.000 0.438 284 L N 5.584 126.639 121.223 -0.280 0.000 2.280 284 L HA 0.664 5.006 4.340 0.002 0.000 0.287 284 L C -0.911 175.835 176.870 -0.207 0.000 1.023 284 L CA -0.434 54.253 54.840 -0.255 0.000 0.819 284 L CB 1.296 43.279 42.059 -0.127 0.000 1.212 284 L HN 0.647 nan 8.230 nan 0.000 0.420 285 L N 4.752 125.862 121.223 -0.188 0.000 2.305 285 L HA 0.468 4.809 4.340 0.002 0.000 0.284 285 L C 0.315 177.198 176.870 0.021 0.000 1.013 285 L CA -0.029 54.801 54.840 -0.016 0.000 0.819 285 L CB 1.470 43.621 42.059 0.153 0.000 1.227 285 L HN 0.623 nan 8.230 nan 0.000 0.417 286 N N 2.941 121.696 118.700 0.091 0.000 2.421 286 N HA 0.121 4.862 4.740 0.002 0.000 0.201 286 N C -0.857 174.735 175.510 0.137 0.000 1.198 286 N CA 0.387 53.496 53.050 0.098 0.000 0.838 286 N CB -0.081 38.467 38.487 0.101 0.000 1.011 286 N HN 0.423 nan 8.380 nan 0.000 0.463 287 V N -2.896 117.112 119.914 0.156 0.000 2.925 287 V HA 0.755 4.876 4.120 0.002 0.000 0.311 287 V C -2.765 173.380 176.094 0.085 0.000 1.104 287 V CA -2.253 60.128 62.300 0.135 0.000 0.954 287 V CB 2.189 34.128 31.823 0.193 0.000 1.022 287 V HN -0.147 nan 8.190 nan 0.000 0.427 288 P HA 0.648 nan 4.420 nan 0.000 0.278 288 P C 0.187 177.446 177.300 -0.068 0.000 1.258 288 P CA 0.663 63.780 63.100 0.029 0.000 0.811 288 P CB 1.473 33.160 31.700 -0.021 0.000 1.063 289 G N 0.811 109.657 108.800 0.076 0.000 2.712 289 G HA2 -0.172 3.789 3.960 0.002 0.000 0.686 289 G HA3 -0.172 3.789 3.960 0.002 0.000 0.686 289 G C 0.498 175.244 174.900 -0.256 0.000 1.181 289 G CA -0.400 44.683 45.100 -0.028 0.000 0.762 289 G HN 0.473 nan 8.290 nan 0.000 0.641 290 K N 0.366 120.555 120.400 -0.351 0.000 2.147 290 K HA -0.152 4.169 4.320 0.002 0.000 0.205 290 K C 2.295 178.782 176.600 -0.187 0.000 1.049 290 K CA 1.716 57.680 56.287 -0.538 0.000 0.936 290 K CB -0.194 32.011 32.500 -0.493 0.000 0.722 290 K HN 0.840 nan 8.250 nan 0.000 0.446 291 H N 0.378 119.386 119.070 -0.104 0.000 2.387 291 H HA -0.024 4.533 4.556 0.002 0.000 0.299 291 H C 1.354 176.678 175.328 -0.008 0.000 1.090 291 H CA 1.051 57.082 56.048 -0.027 0.000 1.332 291 H CB -0.269 29.480 29.762 -0.021 0.000 1.386 291 H HN 0.126 nan 8.280 nan 0.000 0.516 292 N N 1.316 119.633 118.700 -0.638 0.000 2.300 292 N HA 0.018 4.760 4.740 0.002 0.000 0.179 292 N C 2.190 177.602 175.510 -0.164 0.000 1.016 292 N CA 1.210 54.060 53.050 -0.333 0.000 0.876 292 N CB -0.263 38.025 38.487 -0.332 0.000 0.979 292 N HN 0.513 nan 8.380 nan 0.000 0.432 293 A N 1.403 124.097 122.820 -0.210 0.000 1.908 293 A HA -0.097 4.224 4.320 0.002 0.000 0.218 293 A C 2.351 179.756 177.584 -0.299 0.000 1.181 293 A CA 0.970 52.795 52.037 -0.353 0.000 0.627 293 A CB -0.718 17.849 19.000 -0.721 0.000 0.818 293 A HN 0.205 nan 8.150 nan 0.000 0.445 294 L N -0.361 120.776 121.223 -0.143 0.000 2.017 294 L HA -0.223 4.118 4.340 0.002 0.000 0.208 294 L C 2.403 179.270 176.870 -0.005 0.000 1.073 294 L CA 1.404 56.266 54.840 0.036 0.000 0.745 294 L CB -0.713 41.456 42.059 0.183 0.000 0.894 294 L HN 0.372 nan 8.230 nan 0.000 0.432 295 N N 0.436 119.117 118.700 -0.033 0.000 2.104 295 N HA -0.180 4.561 4.740 0.002 0.000 0.190 295 N C 1.801 177.189 175.510 -0.204 0.000 1.024 295 N CA 1.673 54.667 53.050 -0.094 0.000 0.853 295 N CB -0.410 38.051 38.487 -0.044 0.000 1.008 295 N HN 0.333 nan 8.380 nan 0.000 0.424 296 A N -0.061 122.658 122.820 -0.168 0.000 2.067 296 A HA -0.037 4.284 4.320 0.002 0.000 0.219 296 A C 2.183 179.668 177.584 -0.165 0.000 1.158 296 A CA 1.514 53.457 52.037 -0.157 0.000 0.661 296 A CB -0.565 18.424 19.000 -0.018 0.000 0.801 296 A HN 0.302 nan 8.150 nan 0.000 0.452 297 T N -0.406 114.016 114.554 -0.219 0.000 3.009 297 T HA 0.217 4.568 4.350 0.002 0.000 0.258 297 T C 2.218 176.569 174.700 -0.582 0.000 1.063 297 T CA 0.840 62.789 62.100 -0.253 0.000 1.139 297 T CB -0.164 68.629 68.868 -0.124 0.000 0.890 297 T HN 0.532 nan 8.240 nan 0.000 0.471 298 A N 1.853 124.076 122.820 -0.994 0.000 1.883 298 A HA 0.102 4.424 4.320 0.002 0.000 0.217 298 A C 2.625 179.903 177.584 -0.510 0.000 1.186 298 A CA 1.880 53.252 52.037 -1.107 0.000 0.624 298 A CB -1.152 17.280 19.000 -0.946 0.000 0.822 298 A HN 0.491 nan 8.150 nan 0.000 0.444 299 A N -0.361 122.238 122.820 -0.368 0.000 1.877 299 A HA -0.084 4.237 4.320 0.002 0.000 0.216 299 A C 2.257 179.718 177.584 -0.205 0.000 1.186 299 A CA 1.598 53.494 52.037 -0.236 0.000 0.620 299 A CB -0.703 18.160 19.000 -0.229 0.000 0.822 299 A HN 0.719 nan 8.150 nan 0.000 0.443 300 L N -0.763 120.321 121.223 -0.232 0.000 2.046 300 L HA -0.120 4.222 4.340 0.002 0.000 0.208 300 L C 2.745 179.418 176.870 -0.329 0.000 1.077 300 L CA 1.657 56.375 54.840 -0.203 0.000 0.747 300 L CB -0.380 41.602 42.059 -0.130 0.000 0.896 300 L HN 0.376 nan 8.230 nan 0.000 0.432 301 A N -0.608 121.878 122.820 -0.557 0.000 1.877 301 A HA -0.171 4.151 4.320 0.002 0.000 0.216 301 A C 2.213 179.529 177.584 -0.447 0.000 1.186 301 A CA 1.974 53.430 52.037 -0.968 0.000 0.620 301 A CB -1.068 17.378 19.000 -0.923 0.000 0.822 301 A HN 0.328 nan 8.150 nan 0.000 0.443 302 V N -0.125 119.641 119.914 -0.248 0.000 2.255 302 V HA -0.286 3.836 4.120 0.002 0.000 0.247 302 V C 3.085 179.194 176.094 0.025 0.000 1.051 302 V CA 2.134 64.401 62.300 -0.056 0.000 1.018 302 V CB -1.270 30.546 31.823 -0.012 0.000 0.641 302 V HN 0.636 nan 8.190 nan 0.000 0.445 303 A N -0.582 122.237 122.820 -0.001 0.000 1.902 303 A HA -0.206 4.115 4.320 0.002 0.000 0.217 303 A C 2.281 179.816 177.584 -0.081 0.000 1.181 303 A CA 1.704 53.710 52.037 -0.051 0.000 0.623 303 A CB -0.431 18.508 19.000 -0.101 0.000 0.818 303 A HN 0.410 nan 8.150 nan 0.000 0.443 304 K N -0.130 120.226 120.400 -0.073 0.000 2.097 304 K HA -0.091 4.230 4.320 0.002 0.000 0.206 304 K C 1.748 178.382 176.600 0.056 0.000 1.049 304 K CA 1.142 57.434 56.287 0.008 0.000 0.933 304 K CB -0.310 32.255 32.500 0.110 0.000 0.717 304 K HN 0.492 nan 8.250 nan 0.000 0.442 305 E N 0.654 120.884 120.200 0.051 0.000 2.204 305 E HA -0.172 4.179 4.350 0.002 0.000 0.194 305 E C 1.810 178.462 176.600 0.086 0.000 0.989 305 E CA 0.774 57.232 56.400 0.098 0.000 0.824 305 E CB 0.090 29.852 29.700 0.103 0.000 0.756 305 E HN 0.314 nan 8.360 nan 0.000 0.477 306 E N 0.001 120.241 120.200 0.066 0.000 2.358 306 E HA -0.042 4.309 4.350 0.002 0.000 0.195 306 E C 0.963 177.559 176.600 -0.007 0.000 1.010 306 E CA 0.981 57.414 56.400 0.056 0.000 0.856 306 E CB -0.009 29.728 29.700 0.061 0.000 0.795 306 E HN 0.256 nan 8.360 nan 0.000 0.504 307 G N 0.158 108.945 108.800 -0.021 0.000 2.134 307 G HA2 -0.246 3.715 3.960 0.002 0.000 0.209 307 G HA3 -0.246 3.715 3.960 0.002 0.000 0.209 307 G C 0.156 175.010 174.900 -0.077 0.000 0.993 307 G CA 0.079 45.162 45.100 -0.029 0.000 0.669 307 G HN 0.249 nan 8.290 nan 0.000 0.519 308 I N 1.585 122.073 120.570 -0.137 0.000 2.588 308 I HA 0.412 4.584 4.170 0.002 0.000 0.283 308 I C 1.352 177.402 176.117 -0.112 0.000 1.119 308 I CA 0.095 61.285 61.300 -0.184 0.000 1.419 308 I CB 1.094 38.901 38.000 -0.322 0.000 1.394 308 I HN 0.369 nan 8.210 nan 0.000 0.562 309 A N 5.453 128.215 122.820 -0.097 0.000 2.445 309 A HA 0.096 4.417 4.320 0.002 0.000 0.242 309 A C 1.123 178.671 177.584 -0.060 0.000 1.075 309 A CA -0.328 51.671 52.037 -0.063 0.000 0.777 309 A CB 0.119 19.086 19.000 -0.054 0.000 1.013 309 A HN 0.828 nan 8.150 nan 0.000 0.493 310 N N 0.977 119.654 118.700 -0.039 0.000 2.104 310 N HA -0.167 4.574 4.740 0.002 0.000 0.190 310 N C 1.477 176.961 175.510 -0.042 0.000 1.024 310 N CA 1.854 54.883 53.050 -0.035 0.000 0.853 310 N CB -0.327 38.148 38.487 -0.020 0.000 1.008 310 N HN 0.838 nan 8.380 nan 0.000 0.424 311 E N 0.532 120.709 120.200 -0.038 0.000 2.070 311 E HA -0.190 4.162 4.350 0.002 0.000 0.197 311 E C 1.867 178.441 176.600 -0.043 0.000 1.004 311 E CA 1.344 57.722 56.400 -0.036 0.000 0.805 311 E CB -0.111 29.571 29.700 -0.030 0.000 0.744 311 E HN 0.400 nan 8.360 nan 0.000 0.451 312 A N 0.894 123.680 122.820 -0.056 0.000 1.898 312 A HA -0.166 4.155 4.320 0.002 0.000 0.216 312 A C 2.143 179.687 177.584 -0.066 0.000 1.181 312 A CA 1.115 53.113 52.037 -0.064 0.000 0.620 312 A CB -0.532 18.411 19.000 -0.094 0.000 0.819 312 A HN 0.146 nan 8.150 nan 0.000 0.442 313 I N -0.335 120.190 120.570 -0.076 0.000 2.142 313 I HA -0.258 3.913 4.170 0.002 0.000 0.240 313 I C 2.398 178.475 176.117 -0.065 0.000 1.078 313 I CA 1.207 62.461 61.300 -0.076 0.000 1.343 313 I CB -0.387 37.567 38.000 -0.077 0.000 1.046 313 I HN 0.269 nan 8.210 nan 0.000 0.405 314 L N 0.185 121.374 121.223 -0.058 0.000 2.046 314 L HA -0.201 4.140 4.340 0.002 0.000 0.208 314 L C 2.513 179.358 176.870 -0.042 0.000 1.077 314 L CA 1.430 56.236 54.840 -0.058 0.000 0.747 314 L CB -0.589 41.438 42.059 -0.054 0.000 0.896 314 L HN 0.255 nan 8.230 nan 0.000 0.432 315 E N 0.137 120.318 120.200 -0.032 0.000 2.051 315 E HA -0.228 4.124 4.350 0.002 0.000 0.192 315 E C 2.301 178.900 176.600 -0.001 0.000 0.991 315 E CA 1.289 57.679 56.400 -0.016 0.000 0.799 315 E CB -0.154 29.537 29.700 -0.016 0.000 0.748 315 E HN 0.489 nan 8.360 nan 0.000 0.449 316 A N 0.724 123.540 122.820 -0.008 0.000 1.930 316 A HA -0.131 4.190 4.320 0.002 0.000 0.217 316 A C 2.129 179.737 177.584 0.039 0.000 1.175 316 A CA 0.973 53.020 52.037 0.017 0.000 0.627 316 A CB -0.474 18.518 19.000 -0.013 0.000 0.815 316 A HN 0.141 nan 8.150 nan 0.000 0.443 317 L N -1.039 120.175 121.223 -0.015 0.000 2.109 317 L HA -0.099 4.242 4.340 0.002 0.000 0.207 317 L C 3.003 179.897 176.870 0.040 0.000 1.086 317 L CA 0.887 55.717 54.840 -0.017 0.000 0.760 317 L CB -0.506 41.509 42.059 -0.073 0.000 0.910 317 L HN 0.424 nan 8.230 nan 0.000 0.437 318 A N -0.530 122.296 122.820 0.010 0.000 2.015 318 A HA -0.232 4.090 4.320 0.002 0.000 0.219 318 A C 1.719 179.328 177.584 0.042 0.000 1.163 318 A CA 1.996 54.037 52.037 0.006 0.000 0.646 318 A CB -0.315 18.678 19.000 -0.012 0.000 0.806 318 A HN 0.406 nan 8.150 nan 0.000 0.448 319 D N -2.386 118.054 120.400 0.068 0.000 2.479 319 D HA 0.151 4.792 4.640 0.002 0.000 0.218 319 D C -0.034 176.328 176.300 0.103 0.000 1.177 319 D CA -0.702 53.336 54.000 0.064 0.000 0.830 319 D CB -0.314 40.509 40.800 0.039 0.000 1.014 319 D HN 0.282 nan 8.370 nan 0.000 0.503 320 F N 1.449 121.387 119.950 -0.020 0.000 2.593 320 F HA -0.003 4.526 4.527 0.002 0.000 0.393 320 F C 1.211 177.007 175.800 -0.007 0.000 1.037 320 F CA 0.259 58.246 58.000 -0.021 0.000 1.195 320 F CB 0.923 39.910 39.000 -0.022 0.000 1.034 320 F HN -0.055 nan 8.300 nan 0.000 0.552 321 Q N 4.819 124.251 119.800 -0.612 0.000 2.392 321 Q HA 0.252 4.593 4.340 0.002 0.000 0.203 321 Q C 0.870 176.460 176.000 -0.683 0.000 0.917 321 Q CA 0.668 56.184 55.803 -0.479 0.000 0.939 321 Q CB 0.261 28.840 28.738 -0.265 0.000 1.063 321 Q HN 0.988 nan 8.270 nan 0.000 0.516 322 G N 0.427 108.317 108.800 -1.516 0.000 2.663 322 G HA2 0.037 3.999 3.960 0.002 0.000 0.686 322 G HA3 0.037 3.999 3.960 0.002 0.000 0.686 322 G C -0.853 173.749 174.900 -0.496 0.000 1.288 322 G CA -0.545 43.976 45.100 -0.966 0.000 0.836 322 G HN 0.380 nan 8.290 nan 0.000 0.584 323 A N -0.091 122.665 122.820 -0.107 0.000 2.293 323 A HA 0.914 5.235 4.320 0.002 0.000 0.302 323 A C 1.162 178.718 177.584 -0.047 0.000 1.119 323 A CA 0.739 52.762 52.037 -0.023 0.000 0.823 323 A CB 0.866 19.902 19.000 0.061 0.000 1.097 323 A HN 2.484 nan 8.150 nan 0.000 0.491 324 G N -0.017 108.751 108.800 -0.054 0.000 2.353 324 G HA2 0.376 4.337 3.960 0.002 0.000 0.239 324 G HA3 0.376 4.337 3.960 0.002 0.000 0.239 324 G C 0.566 175.445 174.900 -0.036 0.000 1.295 324 G CA 0.128 45.199 45.100 -0.049 0.000 0.884 324 G HN 1.038 nan 8.290 nan 0.000 0.537 325 R N -0.614 119.882 120.500 -0.006 0.000 3.951 325 R HA -0.163 4.178 4.340 0.002 0.000 0.352 325 R C -0.050 176.307 176.300 0.094 0.000 1.178 325 R CA 0.971 57.099 56.100 0.047 0.000 0.949 325 R CB -1.036 29.334 30.300 0.118 0.000 1.452 325 R HN 0.426 nan 8.270 nan 0.000 0.540 326 R N 0.517 121.063 120.500 0.077 0.000 2.272 326 R HA 0.247 4.589 4.340 0.002 0.000 0.323 326 R C -0.395 176.022 176.300 0.194 0.000 1.002 326 R CA -0.696 55.494 56.100 0.151 0.000 0.900 326 R CB 0.164 30.556 30.300 0.153 0.000 1.151 326 R HN 0.206 nan 8.270 nan 0.000 0.507 327 F N 1.401 121.364 119.950 0.022 0.000 2.738 327 F HA -0.316 4.213 4.527 0.002 0.000 0.232 327 F C -0.397 175.350 175.800 -0.089 0.000 1.025 327 F CA 0.706 58.678 58.000 -0.047 0.000 0.895 327 F CB -0.376 38.602 39.000 -0.037 0.000 0.839 327 F HN 0.467 nan 8.300 nan 0.000 0.850 328 D N 3.483 123.802 120.400 -0.135 0.000 2.443 328 D HA 0.151 4.792 4.640 0.002 0.000 0.221 328 D C -0.262 175.942 176.300 -0.159 0.000 1.097 328 D CA -0.173 53.770 54.000 -0.095 0.000 0.865 328 D CB 0.616 41.383 40.800 -0.057 0.000 1.034 328 D HN 0.379 nan 8.370 nan 0.000 0.511 329 Q N 3.881 123.599 119.800 -0.136 0.000 2.271 329 Q HA 0.092 4.434 4.340 0.002 0.000 0.273 329 Q C 0.965 176.934 176.000 -0.053 0.000 1.051 329 Q CA 0.134 55.858 55.803 -0.131 0.000 0.901 329 Q CB 1.807 30.498 28.738 -0.078 0.000 1.174 329 Q HN 0.586 nan 8.270 nan 0.000 0.385 330 L N 1.069 122.284 121.223 -0.014 0.000 2.477 330 L HA 0.217 4.558 4.340 0.002 0.000 0.220 330 L C 0.977 177.937 176.870 0.150 0.000 1.106 330 L CA 0.449 55.339 54.840 0.082 0.000 0.851 330 L CB 0.076 42.200 42.059 0.107 0.000 0.994 330 L HN 0.919 nan 8.230 nan 0.000 0.462 331 G N 0.189 109.034 108.800 0.075 0.000 2.347 331 G HA2 -0.055 3.906 3.960 0.002 0.000 0.341 331 G HA3 -0.055 3.906 3.960 0.002 0.000 0.341 331 G C -1.329 173.457 174.900 -0.191 0.000 1.287 331 G CA -0.872 44.146 45.100 -0.137 0.000 0.984 331 G HN -0.001 nan 8.290 nan 0.000 0.526 332 E N -0.551 119.409 120.200 -0.399 0.000 2.166 332 E HA 0.625 4.976 4.350 0.002 0.000 0.275 332 E C -1.248 175.042 176.600 -0.516 0.000 0.941 332 E CA -0.384 55.884 56.400 -0.219 0.000 0.784 332 E CB 1.651 31.315 29.700 -0.060 0.000 1.115 332 E HN 0.287 nan 8.360 nan 0.000 0.399 333 F N 2.021 122.017 119.950 0.075 0.000 2.529 333 F HA 0.415 4.944 4.527 0.002 0.000 0.320 333 F C 0.031 175.776 175.800 -0.090 0.000 1.118 333 F CA -0.855 57.154 58.000 0.016 0.000 0.915 333 F CB 1.151 40.198 39.000 0.079 0.000 1.161 333 F HN 0.272 nan 8.300 nan 0.000 0.445 334 I N 5.108 125.711 120.570 0.056 0.000 2.322 334 I HA 0.292 4.463 4.170 0.002 0.000 0.292 334 I C 0.006 176.048 176.117 -0.124 0.000 1.060 334 I CA -0.348 60.935 61.300 -0.028 0.000 1.309 334 I CB 0.070 38.060 38.000 -0.016 0.000 1.415 334 I HN 0.419 nan 8.210 nan 0.000 0.492 335 R N 6.901 127.282 120.500 -0.199 0.000 2.674 335 R HA 0.404 4.745 4.340 0.002 0.000 0.266 335 R C -1.640 174.564 176.300 -0.161 0.000 1.016 335 R CA -2.441 53.479 56.100 -0.300 0.000 1.062 335 R CB 0.127 30.152 30.300 -0.458 0.000 1.142 335 R HN 0.186 nan 8.270 nan 0.000 0.517 336 P HA -0.095 nan 4.420 nan 0.000 0.217 336 P C 0.263 177.528 177.300 -0.057 0.000 1.148 336 P CA 1.336 64.391 63.100 -0.076 0.000 0.828 336 P CB 0.340 32.003 31.700 -0.061 0.000 0.783 337 N N -1.309 117.352 118.700 -0.065 0.000 2.214 337 N HA 0.277 5.018 4.740 0.002 0.000 0.214 337 N C 0.688 176.181 175.510 -0.029 0.000 1.132 337 N CA 0.532 53.560 53.050 -0.037 0.000 0.856 337 N CB 1.120 39.593 38.487 -0.023 0.000 1.020 337 N HN 0.124 nan 8.380 nan 0.000 0.509 338 G N 0.062 108.836 108.800 -0.043 0.000 2.350 338 G HA2 0.023 3.984 3.960 0.002 0.000 0.305 338 G HA3 0.023 3.984 3.960 0.002 0.000 0.305 338 G C -1.697 173.189 174.900 -0.023 0.000 1.479 338 G CA -0.962 44.127 45.100 -0.018 0.000 0.949 338 G HN 0.032 nan 8.290 nan 0.000 0.651 339 K N -0.014 120.396 120.400 0.016 0.000 2.258 339 K HA 0.646 4.968 4.320 0.002 0.000 0.284 339 K C 0.283 176.948 176.600 0.109 0.000 1.051 339 K CA -0.575 55.738 56.287 0.043 0.000 0.923 339 K CB 1.119 33.646 32.500 0.044 0.000 1.046 339 K HN 1.050 nan 8.250 nan 0.000 0.474 340 V N 1.233 121.228 119.914 0.135 0.000 2.864 340 V HA 0.629 4.750 4.120 0.002 0.000 0.314 340 V C -0.876 175.382 176.094 0.273 0.000 1.073 340 V CA -1.215 61.211 62.300 0.210 0.000 0.956 340 V CB 1.703 33.623 31.823 0.162 0.000 1.023 340 V HN 0.870 nan 8.190 nan 0.000 0.435 341 R N 2.324 122.975 120.500 0.252 0.000 2.393 341 R HA 0.739 5.081 4.340 0.002 0.000 0.310 341 R C -1.665 174.693 176.300 0.098 0.000 0.968 341 R CA -0.764 55.435 56.100 0.166 0.000 0.867 341 R CB 1.695 32.034 30.300 0.065 0.000 1.124 341 R HN 0.813 nan 8.270 nan 0.000 0.450 342 L N 5.389 126.718 121.223 0.178 0.000 2.313 342 L HA 0.488 4.830 4.340 0.002 0.000 0.283 342 L C -1.478 175.355 176.870 -0.061 0.000 1.013 342 L CA -0.488 54.415 54.840 0.105 0.000 0.816 342 L CB 1.930 44.141 42.059 0.253 0.000 1.236 342 L HN 0.419 nan 8.230 nan 0.000 0.419 343 V N 3.860 123.650 119.914 -0.206 0.000 2.638 343 V HA 0.434 4.555 4.120 0.002 0.000 0.306 343 V C -0.968 174.953 176.094 -0.288 0.000 1.052 343 V CA -0.773 61.310 62.300 -0.362 0.000 0.885 343 V CB 2.005 33.379 31.823 -0.749 0.000 0.999 343 V HN 0.758 nan 8.190 nan 0.000 0.424 344 D N 2.345 122.606 120.400 -0.232 0.000 2.168 344 D HA 0.585 5.227 4.640 0.002 0.000 0.246 344 D C -1.128 175.100 176.300 -0.119 0.000 1.050 344 D CA 0.025 53.937 54.000 -0.147 0.000 0.857 344 D CB 1.722 42.468 40.800 -0.090 0.000 1.169 344 D HN 0.704 nan 8.370 nan 0.000 0.453 345 D N 1.909 122.278 120.400 -0.051 0.000 2.934 345 D HA 0.136 4.778 4.640 0.002 0.000 0.230 345 D C -0.563 175.807 176.300 0.116 0.000 1.204 345 D CA -0.580 53.448 54.000 0.047 0.000 0.873 345 D CB 0.869 41.698 40.800 0.047 0.000 1.645 345 D HN 0.407 nan 8.370 nan 0.000 0.502 346 Y N 2.622 122.952 120.300 0.051 0.000 2.516 346 Y HA 0.236 4.787 4.550 0.002 0.000 0.291 346 Y C 1.388 177.410 175.900 0.203 0.000 1.131 346 Y CA 0.620 58.773 58.100 0.088 0.000 1.281 346 Y CB 0.268 38.784 38.460 0.094 0.000 1.013 346 Y HN 0.546 nan 8.280 nan 0.000 0.554 347 G N 0.923 109.850 108.800 0.212 0.000 2.109 347 G HA2 -0.135 3.827 3.960 0.002 0.000 0.249 347 G HA3 -0.135 3.827 3.960 0.002 0.000 0.249 347 G C 0.304 175.293 174.900 0.149 0.000 1.126 347 G CA 0.628 45.782 45.100 0.090 0.000 0.923 347 G HN 0.747 nan 8.290 nan 0.000 0.439 348 H N 0.888 120.041 119.070 0.139 0.000 3.643 348 H HA 0.149 4.706 4.556 0.002 0.000 0.256 348 H C 0.148 175.713 175.328 0.395 0.000 1.107 348 H CA -0.313 55.873 56.048 0.230 0.000 1.175 348 H CB 0.343 30.103 29.762 -0.004 0.000 1.519 348 H HN 0.608 nan 8.280 nan 0.000 0.565 349 H N 2.928 121.929 119.070 -0.115 0.000 2.467 349 H HA 0.180 4.738 4.556 0.002 0.000 0.331 349 H C -1.950 173.207 175.328 -0.285 0.000 1.120 349 H CA -1.827 54.146 56.048 -0.125 0.000 1.270 349 H CB 2.543 32.238 29.762 -0.112 0.000 1.466 349 H HN -0.100 nan 8.280 nan 0.000 0.504 350 P HA -0.149 nan 4.420 nan 0.000 0.217 350 P C 1.302 178.439 177.300 -0.272 0.000 1.151 350 P CA 1.700 64.454 63.100 -0.577 0.000 0.849 350 P CB 0.235 31.442 31.700 -0.821 0.000 0.787 351 T N -0.533 113.972 114.554 -0.081 0.000 2.708 351 T HA -0.164 4.188 4.350 0.002 0.000 0.266 351 T C 1.619 176.135 174.700 -0.306 0.000 1.037 351 T CA 1.402 63.401 62.100 -0.169 0.000 1.146 351 T CB -0.664 68.098 68.868 -0.177 0.000 0.865 351 T HN 0.344 nan 8.240 nan 0.000 0.435 352 E N 0.430 120.388 120.200 -0.403 0.000 2.051 352 E HA -0.095 4.257 4.350 0.002 0.000 0.192 352 E C 2.395 178.869 176.600 -0.209 0.000 0.991 352 E CA 1.012 57.200 56.400 -0.353 0.000 0.799 352 E CB -0.272 29.236 29.700 -0.321 0.000 0.748 352 E HN 0.244 nan 8.360 nan 0.000 0.449 353 V N 0.988 120.814 119.914 -0.147 0.000 2.332 353 V HA -0.228 3.893 4.120 0.002 0.000 0.248 353 V C 2.355 178.375 176.094 -0.123 0.000 1.055 353 V CA 2.039 64.280 62.300 -0.099 0.000 1.038 353 V CB -1.045 30.700 31.823 -0.130 0.000 0.651 353 V HN 0.422 nan 8.190 nan 0.000 0.450 354 G N 0.445 109.149 108.800 -0.160 0.000 2.421 354 G HA2 -0.208 3.754 3.960 0.002 0.000 0.216 354 G HA3 -0.208 3.754 3.960 0.002 0.000 0.216 354 G C 1.745 176.567 174.900 -0.130 0.000 1.171 354 G CA 1.455 46.472 45.100 -0.137 0.000 0.775 354 G HN 0.590 nan 8.290 nan 0.000 0.543 355 V N -1.460 118.331 119.914 -0.205 0.000 2.515 355 V HA -0.081 4.040 4.120 0.002 0.000 0.250 355 V C 2.571 178.523 176.094 -0.237 0.000 1.058 355 V CA 2.517 64.655 62.300 -0.269 0.000 1.064 355 V CB -1.191 30.333 31.823 -0.497 0.000 0.675 355 V HN 0.231 nan 8.190 nan 0.000 0.461 356 T N 1.199 115.647 114.554 -0.177 0.000 2.708 356 T HA -0.017 4.334 4.350 0.002 0.000 0.266 356 T C 1.847 176.622 174.700 0.125 0.000 1.037 356 T CA 2.284 64.406 62.100 0.037 0.000 1.146 356 T CB -0.399 68.522 68.868 0.090 0.000 0.865 356 T HN 0.487 nan 8.240 nan 0.000 0.435 357 I N 0.917 121.519 120.570 0.053 0.000 2.163 357 I HA -0.214 3.958 4.170 0.002 0.000 0.243 357 I C 2.644 178.817 176.117 0.095 0.000 1.085 357 I CA 1.398 62.740 61.300 0.071 0.000 1.347 357 I CB -0.324 37.684 38.000 0.013 0.000 1.044 357 I HN 0.181 nan 8.210 nan 0.000 0.408 358 K N 1.211 121.642 120.400 0.053 0.000 2.032 358 K HA -0.235 4.086 4.320 0.002 0.000 0.209 358 K C 2.207 178.878 176.600 0.118 0.000 1.048 358 K CA 1.735 58.062 56.287 0.066 0.000 0.927 358 K CB -0.164 32.349 32.500 0.023 0.000 0.712 358 K HN 0.321 nan 8.250 nan 0.000 0.441 359 A N 0.973 123.868 122.820 0.125 0.000 1.933 359 A HA -0.109 4.212 4.320 0.002 0.000 0.218 359 A C 2.304 180.012 177.584 0.206 0.000 1.175 359 A CA 1.906 54.016 52.037 0.122 0.000 0.628 359 A CB -0.716 18.307 19.000 0.039 0.000 0.814 359 A HN 0.507 nan 8.150 nan 0.000 0.444 360 A N -0.311 122.683 122.820 0.290 0.000 1.877 360 A HA -0.156 4.165 4.320 0.002 0.000 0.216 360 A C 2.231 180.087 177.584 0.454 0.000 1.186 360 A CA 1.432 53.772 52.037 0.505 0.000 0.620 360 A CB -0.498 18.738 19.000 0.392 0.000 0.822 360 A HN 0.416 nan 8.150 nan 0.000 0.443 361 R N -0.159 120.515 120.500 0.291 0.000 2.103 361 R HA -0.121 4.220 4.340 0.002 0.000 0.242 361 R C 1.644 178.076 176.300 0.221 0.000 1.142 361 R CA 1.425 57.672 56.100 0.245 0.000 0.960 361 R CB -0.597 29.796 30.300 0.155 0.000 0.858 361 R HN 0.528 nan 8.270 nan 0.000 0.439 362 E N -0.630 119.684 120.200 0.190 0.000 2.418 362 E HA -0.038 4.314 4.350 0.002 0.000 0.197 362 E C 1.613 178.254 176.600 0.068 0.000 1.026 362 E CA 0.890 57.367 56.400 0.128 0.000 0.862 362 E CB 0.004 29.785 29.700 0.136 0.000 0.799 362 E HN 0.483 nan 8.360 nan 0.000 0.518 363 G N -1.636 107.213 108.800 0.082 0.000 3.192 363 G HA2 -0.047 3.914 3.960 0.002 0.000 0.239 363 G HA3 -0.047 3.914 3.960 0.002 0.000 0.239 363 G C 0.682 175.580 174.900 -0.003 0.000 1.084 363 G CA -0.388 44.533 45.100 -0.299 0.000 0.784 363 G HN 0.193 nan 8.290 nan 0.000 0.540 364 W N 1.570 122.861 121.300 -0.014 0.000 2.599 364 W HA 0.316 4.978 4.660 0.002 0.000 0.396 364 W C 1.221 177.769 176.519 0.048 0.000 0.944 364 W CA -0.209 57.184 57.345 0.079 0.000 2.042 364 W CB 0.524 30.120 29.460 0.226 0.000 1.184 364 W HN 0.316 nan 8.180 nan 0.000 0.604 365 G N 2.897 111.709 108.800 0.020 0.000 2.652 365 G HA2 -0.452 3.509 3.960 0.002 0.000 0.318 365 G HA3 -0.452 3.509 3.960 0.002 0.000 0.318 365 G C 0.469 175.368 174.900 -0.002 0.000 1.295 365 G CA 1.490 46.563 45.100 -0.045 0.000 0.999 365 G HN 0.353 nan 8.290 nan 0.000 0.548 366 D N 0.854 121.227 120.400 -0.045 0.000 2.358 366 D HA 0.200 4.841 4.640 0.002 0.000 0.224 366 D C 0.767 177.075 176.300 0.013 0.000 1.123 366 D CA 0.308 54.305 54.000 -0.005 0.000 0.833 366 D CB 0.133 40.922 40.800 -0.018 0.000 0.946 366 D HN 0.414 nan 8.370 nan 0.000 0.505 367 K N 0.591 120.992 120.400 0.002 0.000 2.109 367 K HA 0.381 4.703 4.320 0.002 0.000 0.243 367 K C 0.599 177.371 176.600 0.288 0.000 1.006 367 K CA -0.651 55.684 56.287 0.079 0.000 0.917 367 K CB 1.505 33.930 32.500 -0.125 0.000 1.081 367 K HN 0.022 nan 8.250 nan 0.000 0.468 368 R N 0.832 121.510 120.500 0.297 0.000 2.490 368 R HA 0.365 4.706 4.340 0.002 0.000 0.278 368 R C 0.084 176.550 176.300 0.277 0.000 1.069 368 R CA -0.401 55.846 56.100 0.245 0.000 1.080 368 R CB 0.484 30.883 30.300 0.164 0.000 1.030 368 R HN 0.446 nan 8.270 nan 0.000 0.491 369 I N 2.900 123.574 120.570 0.173 0.000 2.339 369 I HA 0.245 4.417 4.170 0.002 0.000 0.290 369 I C 0.005 176.159 176.117 0.062 0.000 0.994 369 I CA -0.637 60.716 61.300 0.088 0.000 1.191 369 I CB 1.591 39.639 38.000 0.079 0.000 1.343 369 I HN 0.228 nan 8.210 nan 0.000 0.458 373 F N 6.107 126.015 119.950 -0.069 0.000 2.444 373 F HA 0.544 5.072 4.527 0.002 0.000 0.342 373 F C -0.136 175.604 175.800 -0.099 0.000 1.121 373 F CA -0.167 57.785 58.000 -0.080 0.000 0.997 373 F CB 1.554 40.510 39.000 -0.073 0.000 1.130 373 F HN 0.464 nan 8.300 nan 0.000 0.454 374 Q N 8.577 127.816 119.800 -0.935 0.000 2.357 374 Q HA 0.427 4.768 4.340 0.002 0.000 0.266 374 Q C -2.678 172.617 176.000 -1.175 0.000 1.021 374 Q CA -2.422 52.914 55.803 -0.778 0.000 0.784 374 Q CB 1.757 30.233 28.738 -0.437 0.000 1.243 374 Q HN 0.332 nan 8.270 nan 0.000 0.465 375 P HA 0.001 nan 4.420 nan 0.000 0.268 375 P C -1.341 175.749 177.300 -0.351 0.000 1.205 375 P CA 0.185 62.904 63.100 -0.635 0.000 0.771 375 P CB 0.431 31.887 31.700 -0.407 0.000 0.858 376 H N 3.675 122.579 119.070 -0.277 0.000 2.581 376 H HA 0.467 5.024 4.556 0.002 0.000 0.308 376 H C -0.387 174.893 175.328 -0.080 0.000 1.040 376 H CA -0.253 55.710 56.048 -0.141 0.000 1.231 376 H CB 0.224 29.887 29.762 -0.165 0.000 1.396 376 H HN 0.302 nan 8.280 nan 0.000 0.467 377 R N 3.006 123.301 120.500 -0.342 0.000 1.005 377 R HA -0.213 4.129 4.340 0.002 0.000 0.429 377 R C -0.468 175.721 176.300 -0.185 0.000 1.360 377 R CA 0.426 56.390 56.100 -0.227 0.000 1.140 377 R CB -1.006 29.286 30.300 -0.013 0.000 3.349 377 R HN 0.695 nan 8.270 nan 0.000 0.512 378 Y N 0.989 121.275 120.300 -0.024 0.000 2.242 378 Y HA -0.223 4.328 4.550 0.002 0.000 0.291 378 Y C 2.599 178.534 175.900 0.058 0.000 1.137 378 Y CA 1.640 59.746 58.100 0.011 0.000 1.181 378 Y CB -0.108 38.349 38.460 -0.006 0.000 0.989 378 Y HN 0.785 nan 8.280 nan 0.000 0.527 379 S N 0.545 116.373 115.700 0.214 0.000 2.359 379 S HA -0.297 4.175 4.470 0.002 0.000 0.224 379 S C 2.116 176.828 174.600 0.187 0.000 1.035 379 S CA 1.486 59.791 58.200 0.176 0.000 1.018 379 S CB -0.588 62.704 63.200 0.154 0.000 0.876 379 S HN 0.500 nan 8.310 nan 0.000 0.448 380 R N 0.983 121.600 120.500 0.196 0.000 2.075 380 R HA -0.057 4.284 4.340 0.002 0.000 0.232 380 R C 2.220 178.724 176.300 0.340 0.000 1.126 380 R CA 1.763 58.016 56.100 0.254 0.000 0.963 380 R CB -0.905 29.568 30.300 0.288 0.000 0.858 380 R HN 0.507 nan 8.270 nan 0.000 0.435 381 T N 0.954 115.649 114.554 0.235 0.000 2.720 381 T HA -0.178 4.174 4.350 0.002 0.000 0.268 381 T C 1.752 176.682 174.700 0.383 0.000 1.037 381 T CA 1.532 63.762 62.100 0.217 0.000 1.144 381 T CB -0.268 68.635 68.868 0.059 0.000 0.864 381 T HN 0.329 nan 8.240 nan 0.000 0.444 382 R N 0.960 121.636 120.500 0.293 0.000 2.073 382 R HA -0.143 4.198 4.340 0.002 0.000 0.234 382 R C 1.776 178.211 176.300 0.225 0.000 1.134 382 R CA 1.906 58.149 56.100 0.239 0.000 0.952 382 R CB -0.348 30.043 30.300 0.151 0.000 0.850 382 R HN 0.257 nan 8.270 nan 0.000 0.433 383 D N 0.339 120.862 120.400 0.204 0.000 2.178 383 D HA -0.091 4.550 4.640 0.002 0.000 0.202 383 D C 1.228 177.607 176.300 0.131 0.000 0.974 383 D CA 1.108 55.198 54.000 0.150 0.000 0.841 383 D CB 0.165 41.048 40.800 0.139 0.000 0.953 383 D HN 0.298 nan 8.370 nan 0.000 0.478 384 L N -0.425 120.907 121.223 0.181 0.000 3.168 384 L HA 0.203 4.545 4.340 0.002 0.000 0.277 384 L C 1.233 178.197 176.870 0.156 0.000 1.245 384 L CA -0.412 54.444 54.840 0.025 0.000 1.035 384 L CB 0.252 42.145 42.059 -0.276 0.000 1.399 384 L HN -0.153 nan 8.230 nan 0.000 0.580 385 F N 1.792 121.843 119.950 0.170 0.000 2.043 385 F HA -0.346 4.182 4.527 0.002 0.000 0.297 385 F C 2.082 177.958 175.800 0.128 0.000 1.118 385 F CA 2.298 60.420 58.000 0.204 0.000 1.202 385 F CB 0.222 39.293 39.000 0.118 0.000 0.965 385 F HN 0.252 nan 8.300 nan 0.000 0.482 386 D N 0.063 120.613 120.400 0.251 0.000 2.144 386 D HA -0.165 4.477 4.640 0.002 0.000 0.199 386 D C 1.860 178.129 176.300 -0.051 0.000 0.984 386 D CA 1.499 55.562 54.000 0.105 0.000 0.834 386 D CB -0.593 40.273 40.800 0.110 0.000 0.955 386 D HN 0.380 nan 8.370 nan 0.000 0.465 387 D N -0.252 120.075 120.400 -0.122 0.000 2.144 387 D HA -0.103 4.538 4.640 0.002 0.000 0.200 387 D C 1.936 178.039 176.300 -0.329 0.000 0.978 387 D CA 0.440 54.287 54.000 -0.255 0.000 0.833 387 D CB -0.407 40.170 40.800 -0.372 0.000 0.961 387 D HN 0.185 nan 8.370 nan 0.000 0.470 388 F N 0.859 120.659 119.950 -0.249 0.000 2.102 388 F HA -0.169 4.359 4.527 0.002 0.000 0.298 388 F C 2.547 178.145 175.800 -0.337 0.000 1.105 388 F CA 0.564 58.368 58.000 -0.328 0.000 1.239 388 F CB -0.914 37.885 39.000 -0.336 0.000 0.991 388 F HN -0.163 nan 8.300 nan 0.000 0.474 389 V N -0.317 119.503 119.914 -0.157 0.000 2.332 389 V HA -0.348 3.773 4.120 0.002 0.000 0.248 389 V C 2.246 178.271 176.094 -0.116 0.000 1.055 389 V CA 2.102 64.300 62.300 -0.169 0.000 1.038 389 V CB -0.849 30.878 31.823 -0.160 0.000 0.651 389 V HN 0.365 nan 8.190 nan 0.000 0.450 390 Q N -0.894 118.839 119.800 -0.111 0.000 2.046 390 Q HA -0.150 4.192 4.340 0.002 0.000 0.200 390 Q C 2.412 178.343 176.000 -0.114 0.000 0.975 390 Q CA 1.840 57.585 55.803 -0.098 0.000 0.836 390 Q CB -0.419 28.263 28.738 -0.094 0.000 0.896 390 Q HN 0.515 nan 8.270 nan 0.000 0.428 391 V N 0.694 120.516 119.914 -0.155 0.000 2.358 391 V HA -0.182 3.939 4.120 0.002 0.000 0.246 391 V C 1.834 177.832 176.094 -0.160 0.000 1.047 391 V CA 1.415 63.616 62.300 -0.164 0.000 1.035 391 V CB -0.180 31.513 31.823 -0.218 0.000 0.658 391 V HN 0.349 nan 8.190 nan 0.000 0.452 392 L N -0.133 120.978 121.223 -0.186 0.000 2.362 392 L HA -0.045 4.297 4.340 0.002 0.000 0.219 392 L C 2.274 179.077 176.870 -0.112 0.000 1.134 392 L CA 1.248 55.972 54.840 -0.193 0.000 0.807 392 L CB -0.451 41.459 42.059 -0.248 0.000 0.927 392 L HN 0.254 nan 8.230 nan 0.000 0.447 393 S N -0.740 114.906 115.700 -0.091 0.000 2.603 393 S HA -0.030 4.441 4.470 0.002 0.000 0.220 393 S C 1.652 176.227 174.600 -0.041 0.000 0.967 393 S CA 0.376 58.542 58.200 -0.056 0.000 0.920 393 S CB 0.020 63.191 63.200 -0.050 0.000 0.773 393 S HN 0.475 nan 8.310 nan 0.000 0.529 394 Q N 0.801 120.572 119.800 -0.049 0.000 2.424 394 Q HA 0.091 4.432 4.340 0.002 0.000 0.204 394 Q C 0.832 176.827 176.000 -0.009 0.000 0.933 394 Q CA 0.204 55.989 55.803 -0.030 0.000 0.929 394 Q CB 0.090 28.804 28.738 -0.040 0.000 1.037 394 Q HN 0.561 nan 8.270 nan 0.000 0.511 395 V N -1.717 118.189 119.914 -0.013 0.000 3.170 395 V HA 0.150 4.272 4.120 0.002 0.000 0.309 395 V C 0.554 176.660 176.094 0.020 0.000 1.071 395 V CA -0.529 61.776 62.300 0.009 0.000 1.063 395 V CB 1.175 32.999 31.823 0.002 0.000 1.123 395 V HN -0.030 nan 8.190 nan 0.000 0.464 396 D N 1.308 121.732 120.400 0.039 0.000 2.271 396 D HA 0.327 4.968 4.640 0.002 0.000 0.206 396 D C 0.665 176.989 176.300 0.039 0.000 0.967 396 D CA 1.625 55.652 54.000 0.044 0.000 0.867 396 D CB 0.739 41.578 40.800 0.066 0.000 0.960 396 D HN 0.933 nan 8.370 nan 0.000 0.509 397 A N 0.431 123.274 122.820 0.038 0.000 2.520 397 A HA 0.577 4.898 4.320 0.002 0.000 0.298 397 A C -1.892 175.709 177.584 0.030 0.000 1.051 397 A CA -0.583 51.474 52.037 0.035 0.000 0.690 397 A CB 1.803 20.830 19.000 0.045 0.000 1.281 397 A HN 0.052 nan 8.150 nan 0.000 0.402 398 L N 2.884 124.122 121.223 0.026 0.000 2.439 398 L HA 0.731 5.072 4.340 0.002 0.000 0.270 398 L C -1.073 175.816 176.870 0.031 0.000 0.972 398 L CA -0.138 54.718 54.840 0.026 0.000 0.836 398 L CB 1.058 43.124 42.059 0.012 0.000 1.255 398 L HN 0.708 nan 8.230 nan 0.000 0.404 402 D N 1.087 121.445 120.400 -0.070 0.000 2.419 402 D HA 0.164 4.806 4.640 0.002 0.000 0.236 402 D C -0.028 176.190 176.300 -0.136 0.000 1.165 402 D CA 0.003 53.961 54.000 -0.069 0.000 0.882 402 D CB 1.256 42.034 40.800 -0.037 0.000 1.201 402 D HN 0.101 nan 8.370 nan 0.000 0.443 403 V N 2.305 122.101 119.914 -0.195 0.000 2.644 403 V HA -0.200 3.922 4.120 0.002 0.000 0.305 403 V C 0.214 176.115 176.094 -0.322 0.000 1.053 403 V CA 0.389 62.467 62.300 -0.371 0.000 1.186 403 V CB -0.354 31.027 31.823 -0.736 0.000 0.895 403 V HN 0.387 nan 8.190 nan 0.000 0.490 404 Y N 4.923 124.976 120.300 -0.413 0.000 2.539 404 Y HA 0.427 4.978 4.550 0.002 0.000 0.352 404 Y C 1.117 176.750 175.900 -0.445 0.000 1.004 404 Y CA 0.031 57.922 58.100 -0.349 0.000 1.278 404 Y CB 0.882 39.166 38.460 -0.293 0.000 1.136 404 Y HN 0.761 nan 8.280 nan 0.000 0.528 405 A N 5.638 128.092 122.820 -0.610 0.000 1.969 405 A HA 0.145 4.467 4.320 0.002 0.000 0.218 405 A C 1.724 179.080 177.584 -0.379 0.000 1.169 405 A CA 0.860 52.663 52.037 -0.391 0.000 0.635 405 A CB -1.069 17.878 19.000 -0.088 0.000 0.810 405 A HN 1.709 nan 8.150 nan 0.000 0.445 406 A N -2.569 119.886 122.820 -0.608 0.000 2.745 406 A HA 0.171 4.492 4.320 0.002 0.000 0.296 406 A C 1.921 179.420 177.584 -0.141 0.000 1.500 406 A CA 1.506 53.350 52.037 -0.322 0.000 0.766 406 A CB -1.946 16.927 19.000 -0.213 0.000 1.030 406 A HN 2.591 nan 8.150 nan 0.000 0.489 407 G N -2.151 106.564 108.800 -0.142 0.000 2.176 407 G HA2 -0.233 3.728 3.960 0.002 0.000 0.253 407 G HA3 -0.233 3.728 3.960 0.002 0.000 0.253 407 G C -0.120 174.769 174.900 -0.019 0.000 0.979 407 G CA 0.720 45.786 45.100 -0.057 0.000 0.641 407 G HN 1.179 nan 8.290 nan 0.000 0.530 408 E N 0.723 120.927 120.200 0.007 0.000 2.301 408 E HA 0.581 4.933 4.350 0.002 0.000 0.275 408 E C 0.713 177.351 176.600 0.064 0.000 1.030 408 E CA -0.045 56.396 56.400 0.067 0.000 0.852 408 E CB 1.293 31.085 29.700 0.153 0.000 1.060 408 E HN 0.602 nan 8.360 nan 0.000 0.401 409 A N 4.223 127.031 122.820 -0.020 0.000 2.407 409 A HA 0.289 4.610 4.320 0.002 0.000 0.248 409 A C -2.167 175.199 177.584 -0.364 0.000 1.082 409 A CA -1.179 50.782 52.037 -0.127 0.000 0.785 409 A CB -0.252 18.685 19.000 -0.105 0.000 1.020 409 A HN 0.336 nan 8.150 nan 0.000 0.489 410 P HA 0.263 nan 4.420 nan 0.000 0.269 410 P C -0.841 176.060 177.300 -0.664 0.000 1.209 410 P CA 0.363 62.704 63.100 -1.265 0.000 0.776 410 P CB 0.354 31.607 31.700 -0.745 0.000 0.876 411 I N 2.138 122.358 120.570 -0.583 0.000 2.362 411 I HA 0.167 4.339 4.170 0.002 0.000 0.289 411 I C -0.074 175.977 176.117 -0.110 0.000 0.994 411 I CA -1.195 59.990 61.300 -0.192 0.000 1.158 411 I CB 1.684 39.667 38.000 -0.030 0.000 1.315 411 I HN 0.002 nan 8.210 nan 0.000 0.451 412 V N 6.233 126.091 119.914 -0.093 0.000 2.617 412 V HA 0.130 4.252 4.120 0.002 0.000 0.304 412 V C 1.325 177.389 176.094 -0.051 0.000 1.040 412 V CA 1.460 63.723 62.300 -0.063 0.000 1.149 412 V CB 0.292 32.078 31.823 -0.061 0.000 0.914 412 V HN 1.175 nan 8.190 nan 0.000 0.487 413 G N 4.013 112.791 108.800 -0.036 0.000 2.176 413 G HA2 -0.154 3.807 3.960 0.002 0.000 0.253 413 G HA3 -0.154 3.807 3.960 0.002 0.000 0.253 413 G C 0.517 175.386 174.900 -0.053 0.000 0.979 413 G CA 0.162 45.211 45.100 -0.085 0.000 0.641 413 G HN 1.661 nan 8.290 nan 0.000 0.530 414 A N 0.382 123.256 122.820 0.089 0.000 2.676 414 A HA 0.604 4.926 4.320 0.002 0.000 0.297 414 A C 0.393 178.175 177.584 0.330 0.000 1.132 414 A CA 0.797 52.982 52.037 0.246 0.000 0.972 414 A CB 0.149 19.283 19.000 0.224 0.000 1.197 414 A HN 0.610 nan 8.150 nan 0.000 0.524 415 D N -1.834 118.732 120.400 0.276 0.000 2.506 415 D HA 0.437 5.078 4.640 0.002 0.000 0.254 415 D C 0.854 177.246 176.300 0.154 0.000 1.089 415 D CA -0.304 53.841 54.000 0.242 0.000 1.050 415 D CB 0.362 41.303 40.800 0.234 0.000 1.221 415 D HN -0.172 nan 8.370 nan 0.000 0.589 416 S N -0.926 114.820 115.700 0.077 0.000 2.402 416 S HA -0.115 4.356 4.470 0.002 0.000 0.229 416 S C 1.546 176.183 174.600 0.062 0.000 1.021 416 S CA 0.811 59.034 58.200 0.037 0.000 0.974 416 S CB -0.264 62.932 63.200 -0.005 0.000 0.800 416 S HN 0.403 nan 8.310 nan 0.000 0.484 417 K N 1.135 121.580 120.400 0.074 0.000 2.063 417 K HA -0.040 4.281 4.320 0.002 0.000 0.208 417 K C 2.411 179.072 176.600 0.102 0.000 1.048 417 K CA 1.519 57.849 56.287 0.071 0.000 0.928 417 K CB -0.234 32.302 32.500 0.060 0.000 0.713 417 K HN 0.181 nan 8.250 nan 0.000 0.442 418 S N 1.320 117.111 115.700 0.152 0.000 2.368 418 S HA -0.061 4.410 4.470 0.002 0.000 0.224 418 S C 1.931 176.741 174.600 0.351 0.000 1.029 418 S CA 0.876 59.218 58.200 0.235 0.000 0.988 418 S CB -0.173 63.176 63.200 0.248 0.000 0.838 418 S HN 0.185 nan 8.310 nan 0.000 0.462 419 L N 0.755 122.129 121.223 0.252 0.000 2.012 419 L HA -0.205 4.136 4.340 0.002 0.000 0.210 419 L C 2.620 179.492 176.870 0.002 0.000 1.073 419 L CA 1.081 55.910 54.840 -0.018 0.000 0.748 419 L CB -0.652 41.323 42.059 -0.139 0.000 0.891 419 L HN 0.419 nan 8.230 nan 0.000 0.431 420 C N -0.689 118.633 119.300 0.036 0.000 2.413 420 C HA -0.214 4.247 4.460 0.002 0.000 0.276 420 C C 2.991 178.007 174.990 0.044 0.000 1.248 420 C CA 1.219 60.254 59.018 0.030 0.000 1.742 420 C CB -0.980 26.780 27.740 0.033 0.000 2.017 420 C HN 0.499 nan 8.230 nan 0.000 0.481 421 R N 1.158 121.703 120.500 0.074 0.000 2.073 421 R HA -0.128 4.213 4.340 0.002 0.000 0.234 421 R C 2.110 178.460 176.300 0.084 0.000 1.134 421 R CA 2.297 58.443 56.100 0.076 0.000 0.952 421 R CB -0.411 29.941 30.300 0.086 0.000 0.850 421 R HN 0.439 nan 8.270 nan 0.000 0.433 422 S N 0.227 116.004 115.700 0.127 0.000 2.383 422 S HA -0.027 4.445 4.470 0.002 0.000 0.227 422 S C 1.854 176.482 174.600 0.048 0.000 1.026 422 S CA 1.250 59.528 58.200 0.130 0.000 0.981 422 S CB -0.166 63.197 63.200 0.272 0.000 0.818 422 S HN 0.290 nan 8.310 nan 0.000 0.472 423 I N 1.151 121.725 120.570 0.005 0.000 2.179 423 I HA -0.186 3.986 4.170 0.002 0.000 0.242 423 I C 2.713 178.831 176.117 0.003 0.000 1.088 423 I CA 1.157 62.446 61.300 -0.018 0.000 1.357 423 I CB -0.264 37.713 38.000 -0.039 0.000 1.051 423 I HN 0.173 nan 8.210 nan 0.000 0.409 424 R N 0.922 121.431 120.500 0.015 0.000 2.091 424 R HA -0.201 4.140 4.340 0.002 0.000 0.238 424 R C 2.146 178.458 176.300 0.020 0.000 1.136 424 R CA 1.794 57.905 56.100 0.018 0.000 0.959 424 R CB -0.160 30.154 30.300 0.023 0.000 0.856 424 R HN 0.372 nan 8.270 nan 0.000 0.437 425 N N 0.564 119.281 118.700 0.029 0.000 2.166 425 N HA -0.178 4.563 4.740 0.002 0.000 0.186 425 N C 1.584 177.107 175.510 0.023 0.000 1.019 425 N CA 0.851 53.919 53.050 0.030 0.000 0.856 425 N CB -0.279 38.234 38.487 0.044 0.000 0.993 425 N HN 0.151 nan 8.380 nan 0.000 0.426 426 L N 0.133 121.368 121.223 0.019 0.000 2.083 426 L HA 0.026 4.367 4.340 0.002 0.000 0.209 426 L C 1.332 178.205 176.870 0.006 0.000 1.083 426 L CA 1.889 56.735 54.840 0.010 0.000 0.752 426 L CB -0.715 41.344 42.059 -0.000 0.000 0.899 426 L HN 0.416 nan 8.230 nan 0.000 0.433 427 G N -1.730 107.074 108.800 0.006 0.000 2.175 427 G HA2 -0.318 3.644 3.960 0.002 0.000 0.244 427 G HA3 -0.318 3.644 3.960 0.002 0.000 0.244 427 G C 1.244 176.147 174.900 0.004 0.000 0.982 427 G CA 0.572 45.675 45.100 0.006 0.000 0.641 427 G HN 0.388 nan 8.290 nan 0.000 0.527 428 K N -0.939 119.461 120.400 -0.000 0.000 2.137 428 K HA 0.468 4.790 4.320 0.002 0.000 0.202 428 K C 0.837 177.439 176.600 0.002 0.000 1.052 428 K CA 1.281 57.568 56.287 -0.001 0.000 0.961 428 K CB 0.664 33.159 32.500 -0.007 0.000 0.741 428 K HN 0.470 nan 8.250 nan 0.000 0.452 429 V N 0.897 120.811 119.914 -0.000 0.000 2.971 429 V HA 0.222 4.343 4.120 0.002 0.000 0.309 429 V C -2.087 174.010 176.094 0.005 0.000 1.130 429 V CA -0.959 61.344 62.300 0.004 0.000 0.964 429 V CB 2.123 33.945 31.823 -0.000 0.000 1.029 429 V HN 0.028 nan 8.190 nan 0.000 0.427 430 D N 6.882 127.288 120.400 0.010 0.000 2.454 430 D HA 0.521 5.163 4.640 0.002 0.000 0.225 430 D C -2.484 173.824 176.300 0.014 0.000 1.081 430 D CA -1.624 52.384 54.000 0.013 0.000 0.864 430 D CB 1.764 42.573 40.800 0.015 0.000 1.040 430 D HN 0.436 nan 8.370 nan 0.000 0.517 431 P HA 0.352 nan 4.420 nan 0.000 0.277 431 P C -0.306 177.005 177.300 0.018 0.000 1.240 431 P CA -0.454 62.655 63.100 0.015 0.000 0.798 431 P CB 1.235 32.943 31.700 0.012 0.000 0.979 432 I N 2.025 122.607 120.570 0.020 0.000 2.362 432 I HA 0.220 4.392 4.170 0.002 0.000 0.289 432 I C 0.131 176.258 176.117 0.017 0.000 0.994 432 I CA -1.092 60.219 61.300 0.019 0.000 1.158 432 I CB 1.471 39.484 38.000 0.020 0.000 1.315 432 I HN 0.172 nan 8.210 nan 0.000 0.451 433 L N 8.706 129.938 121.223 0.015 0.000 2.290 433 L HA 0.421 4.762 4.340 0.002 0.000 0.284 433 L C -0.572 176.300 176.870 0.005 0.000 1.078 433 L CA 0.053 54.899 54.840 0.010 0.000 0.815 433 L CB 1.126 43.194 42.059 0.014 0.000 1.162 433 L HN 0.332 nan 8.230 nan 0.000 0.435 434 V N 5.486 125.397 119.914 -0.004 0.000 2.304 434 V HA 0.263 4.384 4.120 0.002 0.000 0.278 434 V C 0.862 176.946 176.094 -0.017 0.000 1.018 434 V CA 0.336 62.631 62.300 -0.010 0.000 0.814 434 V CB 0.864 32.678 31.823 -0.015 0.000 1.021 434 V HN 1.000 nan 8.190 nan 0.000 0.440 435 S N 1.932 117.625 115.700 -0.011 0.000 2.439 435 S HA 0.024 4.495 4.470 0.002 0.000 0.224 435 S C 0.742 175.332 174.600 -0.017 0.000 1.029 435 S CA 0.337 58.530 58.200 -0.013 0.000 0.946 435 S CB 0.075 63.272 63.200 -0.005 0.000 0.797 435 S HN 0.663 nan 8.310 nan 0.000 0.504 436 D N 2.732 123.123 120.400 -0.015 0.000 2.456 436 D HA 0.259 4.900 4.640 0.002 0.000 0.219 436 D C 1.136 177.420 176.300 -0.026 0.000 1.126 436 D CA 0.071 54.060 54.000 -0.018 0.000 0.890 436 D CB 1.276 42.069 40.800 -0.012 0.000 1.025 436 D HN 0.333 nan 8.370 nan 0.000 0.511 437 T N -0.314 114.219 114.554 -0.036 0.000 3.113 437 T HA -0.136 4.215 4.350 0.002 0.000 0.263 437 T C 1.784 176.448 174.700 -0.060 0.000 1.143 437 T CA 0.813 62.882 62.100 -0.053 0.000 1.090 437 T CB -0.252 68.577 68.868 -0.064 0.000 0.922 437 T HN 0.260 nan 8.240 nan 0.000 0.521 438 S N 1.528 117.200 115.700 -0.045 0.000 2.469 438 S HA -0.121 4.350 4.470 0.002 0.000 0.238 438 S C 1.873 176.453 174.600 -0.034 0.000 0.998 438 S CA 0.473 58.647 58.200 -0.043 0.000 0.957 438 S CB -0.537 62.645 63.200 -0.030 0.000 0.764 438 S HN 0.689 nan 8.310 nan 0.000 0.514 439 Q N -0.114 119.671 119.800 -0.025 0.000 2.360 439 Q HA 0.296 4.637 4.340 0.002 0.000 0.202 439 Q C 1.673 177.668 176.000 -0.009 0.000 0.915 439 Q CA -0.029 55.768 55.803 -0.010 0.000 0.943 439 Q CB -0.085 28.651 28.738 -0.003 0.000 1.064 439 Q HN 0.489 nan 8.270 nan 0.000 0.511 440 L N 0.695 121.897 121.223 -0.036 0.000 2.042 440 L HA -0.094 4.248 4.340 0.002 0.000 0.210 440 L C 2.037 178.899 176.870 -0.014 0.000 1.076 440 L CA 2.309 57.123 54.840 -0.044 0.000 0.749 440 L CB -0.912 41.089 42.059 -0.095 0.000 0.893 440 L HN 0.188 nan 8.230 nan 0.000 0.432 441 G N -1.122 107.663 108.800 -0.026 0.000 2.440 441 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 441 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 441 G C 1.261 176.275 174.900 0.189 0.000 1.154 441 G CA 0.926 46.089 45.100 0.106 0.000 0.767 441 G HN 0.459 nan 8.290 nan 0.000 0.552 442 D N 0.233 120.694 120.400 0.102 0.000 2.117 442 D HA -0.082 4.560 4.640 0.002 0.000 0.197 442 D C 2.787 179.130 176.300 0.073 0.000 0.987 442 D CA 0.770 54.820 54.000 0.083 0.000 0.829 442 D CB -0.529 40.301 40.800 0.050 0.000 0.961 442 D HN 0.218 nan 8.370 nan 0.000 0.460 443 V N 1.123 121.073 119.914 0.060 0.000 2.295 443 V HA -0.208 3.914 4.120 0.002 0.000 0.246 443 V C 2.689 178.827 176.094 0.073 0.000 1.049 443 V CA 1.109 63.440 62.300 0.051 0.000 1.024 443 V CB -0.498 31.345 31.823 0.033 0.000 0.648 443 V HN 0.156 nan 8.190 nan 0.000 0.447 444 L N -0.229 121.060 121.223 0.109 0.000 2.012 444 L HA -0.220 4.121 4.340 0.002 0.000 0.210 444 L C 2.403 179.352 176.870 0.132 0.000 1.073 444 L CA 1.752 56.684 54.840 0.155 0.000 0.748 444 L CB -0.718 41.508 42.059 0.279 0.000 0.891 444 L HN 0.323 nan 8.230 nan 0.000 0.431 445 D N -0.496 119.984 120.400 0.134 0.000 2.221 445 D HA -0.207 4.434 4.640 0.002 0.000 0.204 445 D C 2.274 178.594 176.300 0.033 0.000 0.982 445 D CA 1.091 55.123 54.000 0.054 0.000 0.857 445 D CB -0.025 40.806 40.800 0.052 0.000 0.934 445 D HN 0.422 nan 8.370 nan 0.000 0.475 446 Q N -0.489 119.338 119.800 0.045 0.000 2.230 446 Q HA -0.005 4.336 4.340 0.002 0.000 0.202 446 Q C 2.191 178.210 176.000 0.031 0.000 0.963 446 Q CA 0.728 56.551 55.803 0.032 0.000 0.866 446 Q CB 0.189 28.946 28.738 0.032 0.000 0.931 446 Q HN 0.496 nan 8.270 nan 0.000 0.452 447 I N -3.843 116.752 120.570 0.041 0.000 4.035 447 I HA 0.238 4.410 4.170 0.002 0.000 0.321 447 I C 0.467 176.611 176.117 0.045 0.000 1.289 447 I CA -0.406 60.919 61.300 0.042 0.000 1.236 447 I CB 0.465 38.492 38.000 0.045 0.000 1.076 447 I HN -0.129 nan 8.210 nan 0.000 0.418 448 I N 2.529 123.126 120.570 0.045 0.000 2.815 448 I HA -0.027 4.144 4.170 0.002 0.000 0.291 448 I C 0.091 176.230 176.117 0.036 0.000 1.209 448 I CA 1.038 62.365 61.300 0.044 0.000 1.431 448 I CB 0.473 38.483 38.000 0.015 0.000 1.351 448 I HN 0.417 nan 8.210 nan 0.000 0.585 449 Q N 3.878 123.710 119.800 0.053 0.000 2.399 449 Q HA 0.263 4.605 4.340 0.002 0.000 0.276 449 Q C -1.059 174.978 176.000 0.062 0.000 1.098 449 Q CA -1.002 54.830 55.803 0.049 0.000 0.827 449 Q CB 1.891 30.663 28.738 0.056 0.000 1.386 449 Q HN 0.473 nan 8.270 nan 0.000 0.443 450 D N -0.218 120.209 120.400 0.045 0.000 2.493 450 D HA 0.201 4.843 4.640 0.002 0.000 0.240 450 D C 0.825 177.173 176.300 0.080 0.000 1.142 450 D CA 2.259 56.288 54.000 0.048 0.000 0.872 450 D CB 0.343 41.156 40.800 0.022 0.000 1.173 450 D HN 0.700 nan 8.370 nan 0.000 0.467 451 G N 2.968 111.841 108.800 0.122 0.000 2.157 451 G HA2 -0.250 3.712 3.960 0.002 0.000 0.248 451 G HA3 -0.250 3.712 3.960 0.002 0.000 0.248 451 G C 0.002 175.158 174.900 0.426 0.000 0.979 451 G CA 0.018 45.226 45.100 0.180 0.000 0.650 451 G HN 0.617 nan 8.290 nan 0.000 0.529 452 D N 0.057 120.660 120.400 0.338 0.000 2.455 452 D HA 0.364 5.005 4.640 0.002 0.000 0.241 452 D C 0.454 176.962 176.300 0.347 0.000 1.138 452 D CA -0.012 54.193 54.000 0.342 0.000 0.877 452 D CB 1.201 42.114 40.800 0.188 0.000 1.187 452 D HN 0.226 nan 8.370 nan 0.000 0.451 453 L N 4.235 125.545 121.223 0.146 0.000 2.257 453 L HA 0.378 4.720 4.340 0.002 0.000 0.290 453 L C -0.729 176.051 176.870 -0.149 0.000 1.044 453 L CA -0.287 54.349 54.840 -0.340 0.000 0.810 453 L CB 0.522 41.925 42.059 -1.094 0.000 1.193 453 L HN 0.277 nan 8.230 nan 0.000 0.425 454 I N 6.360 126.875 120.570 -0.093 0.000 2.312 454 I HA 0.267 4.439 4.170 0.002 0.000 0.290 454 I C -0.459 175.587 176.117 -0.119 0.000 1.008 454 I CA -0.344 60.931 61.300 -0.042 0.000 1.226 454 I CB 1.087 39.122 38.000 0.058 0.000 1.371 454 I HN 0.430 nan 8.210 nan 0.000 0.468 455 L N 6.520 127.676 121.223 -0.111 0.000 2.262 455 L HA 0.510 4.851 4.340 0.002 0.000 0.288 455 L C 0.422 177.246 176.870 -0.078 0.000 1.035 455 L CA -0.432 54.325 54.840 -0.138 0.000 0.820 455 L CB 1.261 43.258 42.059 -0.104 0.000 1.204 455 L HN 0.694 nan 8.230 nan 0.000 0.424 456 A N 4.064 126.822 122.820 -0.103 0.000 2.343 456 A HA 0.449 4.770 4.320 0.002 0.000 0.305 456 A C -0.310 177.234 177.584 -0.066 0.000 1.308 456 A CA -0.240 51.744 52.037 -0.088 0.000 0.949 456 A CB 0.412 19.339 19.000 -0.122 0.000 1.148 456 A HN 0.640 nan 8.150 nan 0.000 0.545 457 Q N 1.792 121.582 119.800 -0.015 0.000 2.331 457 Q HA 0.641 4.982 4.340 0.002 0.000 0.267 457 Q C -0.155 175.816 176.000 -0.049 0.000 1.006 457 Q CA 0.664 56.507 55.803 0.067 0.000 0.818 457 Q CB 1.705 30.604 28.738 0.268 0.000 1.276 457 Q HN 1.620 nan 8.270 nan 0.000 0.450 458 G N 1.214 109.961 108.800 -0.089 0.000 2.347 458 G HA2 0.370 4.331 3.960 0.002 0.000 0.321 458 G HA3 0.370 4.331 3.960 0.002 0.000 0.321 458 G C -0.686 173.959 174.900 -0.425 0.000 1.412 458 G CA -0.183 44.758 45.100 -0.266 0.000 0.990 458 G HN 0.713 nan 8.290 nan 0.000 0.637 459 A N -0.672 121.769 122.820 -0.632 0.000 2.308 459 A HA 0.695 5.016 4.320 0.002 0.000 0.217 459 A C 1.533 178.684 177.584 -0.722 0.000 1.216 459 A CA 1.870 53.185 52.037 -1.204 0.000 0.864 459 A CB -0.242 17.708 19.000 -1.751 0.000 0.902 459 A HN 1.967 nan 8.150 nan 0.000 0.499 460 G N -0.565 107.891 108.800 -0.573 0.000 3.075 460 G HA2 0.321 4.282 3.960 0.002 0.000 0.156 460 G HA3 0.321 4.282 3.960 0.002 0.000 0.156 460 G C 1.175 175.608 174.900 -0.779 0.000 1.403 460 G CA 0.692 45.164 45.100 -1.046 0.000 1.033 460 G HN 0.566 nan 8.290 nan 0.000 0.589 461 S N -0.653 114.551 115.700 -0.826 0.000 2.603 461 S HA -0.061 4.411 4.470 0.002 0.000 0.229 461 S C 2.156 176.630 174.600 -0.210 0.000 0.972 461 S CA 0.878 58.898 58.200 -0.301 0.000 0.935 461 S CB 0.119 63.298 63.200 -0.036 0.000 0.769 461 S HN 0.499 nan 8.310 nan 0.000 0.536 462 V N 1.650 121.410 119.914 -0.255 0.000 2.453 462 V HA -0.194 3.928 4.120 0.002 0.000 0.252 462 V C 2.582 178.576 176.094 -0.166 0.000 1.068 462 V CA 2.361 64.540 62.300 -0.203 0.000 1.070 462 V CB -0.834 30.848 31.823 -0.236 0.000 0.664 462 V HN 0.673 nan 8.190 nan 0.000 0.461 463 S N -0.823 114.785 115.700 -0.153 0.000 2.355 463 S HA -0.250 4.221 4.470 0.002 0.000 0.222 463 S C 2.115 176.653 174.600 -0.103 0.000 1.031 463 S CA 2.096 60.232 58.200 -0.107 0.000 0.993 463 S CB -0.410 62.753 63.200 -0.062 0.000 0.859 463 S HN 0.721 nan 8.310 nan 0.000 0.453 464 K N 0.348 120.689 120.400 -0.099 0.000 2.063 464 K HA -0.050 4.272 4.320 0.002 0.000 0.208 464 K C 1.996 178.532 176.600 -0.106 0.000 1.048 464 K CA 1.604 57.840 56.287 -0.085 0.000 0.928 464 K CB -0.280 32.181 32.500 -0.065 0.000 0.713 464 K HN 0.429 nan 8.250 nan 0.000 0.442 465 I N 0.928 121.426 120.570 -0.121 0.000 2.179 465 I HA -0.293 3.878 4.170 0.002 0.000 0.242 465 I C 2.453 178.455 176.117 -0.191 0.000 1.088 465 I CA 1.542 62.758 61.300 -0.141 0.000 1.357 465 I CB -0.296 37.625 38.000 -0.132 0.000 1.051 465 I HN 0.312 nan 8.210 nan 0.000 0.409 466 S N 0.723 116.308 115.700 -0.192 0.000 2.402 466 S HA -0.134 4.337 4.470 0.002 0.000 0.229 466 S C 2.106 176.556 174.600 -0.249 0.000 1.021 466 S CA 0.669 58.725 58.200 -0.240 0.000 0.974 466 S CB -0.380 62.705 63.200 -0.191 0.000 0.800 466 S HN 0.354 nan 8.310 nan 0.000 0.484 467 R N 0.979 121.376 120.500 -0.172 0.000 2.090 467 R HA 0.134 4.476 4.340 0.002 0.000 0.228 467 R C 2.713 178.918 176.300 -0.157 0.000 1.110 467 R CA 0.986 57.004 56.100 -0.136 0.000 0.973 467 R CB -0.896 29.355 30.300 -0.082 0.000 0.869 467 R HN 0.579 nan 8.270 nan 0.000 0.440 468 G N 1.061 109.761 108.800 -0.166 0.000 2.442 468 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 468 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 468 G C 1.370 176.110 174.900 -0.268 0.000 1.141 468 G CA 0.295 45.292 45.100 -0.171 0.000 0.763 468 G HN 0.155 nan 8.290 nan 0.000 0.554 469 L N 0.421 121.407 121.223 -0.396 0.000 2.017 469 L HA -0.040 4.301 4.340 0.002 0.000 0.208 469 L C 3.301 179.645 176.870 -0.877 0.000 1.073 469 L CA 1.487 55.903 54.840 -0.708 0.000 0.745 469 L CB -0.421 41.143 42.059 -0.826 0.000 0.894 469 L HN 0.342 nan 8.230 nan 0.000 0.432 470 A N -0.544 121.896 122.820 -0.633 0.000 1.902 470 A HA -0.204 4.117 4.320 0.002 0.000 0.217 470 A C 2.006 179.464 177.584 -0.210 0.000 1.181 470 A CA 1.504 53.204 52.037 -0.561 0.000 0.623 470 A CB -0.357 18.535 19.000 -0.179 0.000 0.818 470 A HN 0.437 nan 8.150 nan 0.000 0.443 471 E N -0.303 119.822 120.200 -0.125 0.000 2.152 471 E HA -0.090 4.261 4.350 0.002 0.000 0.192 471 E C 2.194 178.789 176.600 -0.008 0.000 0.983 471 E CA 1.106 57.498 56.400 -0.014 0.000 0.818 471 E CB -0.551 29.134 29.700 -0.024 0.000 0.758 471 E HN 0.550 nan 8.360 nan 0.000 0.467 472 S N -0.291 115.347 115.700 -0.103 0.000 2.423 472 S HA -0.089 4.382 4.470 0.002 0.000 0.231 472 S C 0.357 175.053 174.600 0.160 0.000 1.014 472 S CA 0.393 58.570 58.200 -0.038 0.000 0.965 472 S CB 0.064 63.170 63.200 -0.156 0.000 0.785 472 S HN 0.128 nan 8.310 nan 0.000 0.495 473 W N 0.000 121.220 121.300 -0.134 0.000 2.388 473 W HA 0.000 4.662 4.660 0.002 0.000 0.303 473 W CA 0.000 57.282 57.345 -0.104 0.000 1.226 473 W CB 0.000 29.185 29.460 -0.459 0.000 1.126 473 W HN 0.000 nan 8.180 nan 0.000 0.535