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 3h1y_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASMQKLINSV QNYAWGSKTA LTELYGIANP QQQPMAELWM GAHPKSSSRI DATA SEQUENCE TXXNGETVSL RDAIEKNKTA MLGEAVANRF GELPFLFKVL CAAQPLSIQV DATA SEQUENCE HPNKRNSEIG FAKENAAGIP MDAAERNYKD PNHKPELVFA LTPFLAMNAF DATA SEQUENCE REFSDIVSLL QPVAGAHSAI AHFLQVPNAE RLSQLFASLL NMQGEEKSRA DATA SEQUENCE LAVLKAALNS QQGEPWQTIR VISEYYPDDS GLFSPLLLNV VKLNPGEAMF DATA SEQUENCE LFAETPHAYL QGVALEVMAN SDNVLRAGLT PKYIDIPELV ANVKFEPKPA DATA SEQUENCE GELLTAPVKS GAELDFPIPV DDFAFSLHDL ALQETSIGQH SAAILFCVEG DATA SEQUENCE EAVLRKDEQR LVLKPGESAF IGADESPVNA SGTGRLARVY NKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.607 177.584 0.039 0.000 1.274 -1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 -1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 0 S N 0.057 115.772 115.700 0.025 0.000 2.368 0 S HA -0.010 4.463 4.470 0.005 0.000 0.225 0 S C 0.831 175.446 174.600 0.026 0.000 1.030 0 S CA 1.724 59.936 58.200 0.020 0.000 0.999 0 S CB -0.330 62.870 63.200 0.000 0.000 0.844 0 S HN 0.615 nan 8.310 nan 0.000 0.459 1 M N 1.231 120.846 119.600 0.025 0.000 2.311 1 M HA 0.377 4.860 4.480 0.005 0.000 0.325 1 M C -1.174 175.164 176.300 0.063 0.000 1.061 1 M CA -0.152 55.166 55.300 0.030 0.000 0.957 1 M CB 2.071 34.671 32.600 -0.000 0.000 1.646 1 M HN -0.047 nan 8.290 nan 0.000 0.434 2 Q N 2.558 122.427 119.800 0.114 0.000 2.357 2 Q HA 0.350 4.693 4.340 0.005 0.000 0.266 2 Q C -0.850 175.222 176.000 0.121 0.000 1.021 2 Q CA -0.586 55.292 55.803 0.126 0.000 0.784 2 Q CB 2.305 31.151 28.738 0.179 0.000 1.243 2 Q HN 0.437 nan 8.270 nan 0.000 0.465 3 K N 3.278 123.722 120.400 0.075 0.000 2.412 3 K HA 0.153 4.476 4.320 0.005 0.000 0.281 3 K C -0.824 175.820 176.600 0.072 0.000 1.027 3 K CA -0.064 56.262 56.287 0.064 0.000 0.989 3 K CB 0.487 33.008 32.500 0.035 0.000 0.935 3 K HN 0.564 nan 8.250 nan 0.000 0.475 4 L N 5.797 127.072 121.223 0.085 0.000 2.312 4 L HA 0.350 4.693 4.340 0.005 0.000 0.281 4 L C 0.038 176.941 176.870 0.055 0.000 1.070 4 L CA -0.668 54.223 54.840 0.084 0.000 0.805 4 L CB 1.136 43.270 42.059 0.125 0.000 1.174 4 L HN 0.565 nan 8.230 nan 0.000 0.434 5 I N 3.705 124.299 120.570 0.040 0.000 2.312 5 I HA 0.238 4.411 4.170 0.005 0.000 0.290 5 I C -0.323 175.812 176.117 0.031 0.000 1.008 5 I CA -0.340 60.976 61.300 0.026 0.000 1.226 5 I CB 0.685 38.692 38.000 0.012 0.000 1.371 5 I HN 0.583 nan 8.210 nan 0.000 0.468 6 N N 4.153 122.871 118.700 0.030 0.000 2.370 6 N HA 0.361 5.104 4.740 0.005 0.000 0.303 6 N C -0.773 174.739 175.510 0.002 0.000 1.103 6 N CA -0.572 52.503 53.050 0.042 0.000 0.848 6 N CB 2.094 40.616 38.487 0.058 0.000 1.235 6 N HN 0.389 nan 8.380 nan 0.000 0.496 7 S N 0.402 116.101 115.700 -0.003 0.000 2.545 7 S HA 0.297 4.771 4.470 0.005 0.000 0.275 7 S C 0.177 174.660 174.600 -0.195 0.000 1.299 7 S CA -0.644 57.483 58.200 -0.122 0.000 1.048 7 S CB 0.747 63.827 63.200 -0.200 0.000 0.938 7 S HN 0.222 nan 8.310 nan 0.000 0.496 8 V N 4.751 124.521 119.914 -0.240 0.000 2.347 8 V HA 0.259 4.382 4.120 0.005 0.000 0.280 8 V C -0.129 175.693 176.094 -0.454 0.000 1.021 8 V CA -0.803 61.327 62.300 -0.284 0.000 0.847 8 V CB 1.373 33.086 31.823 -0.183 0.000 0.990 8 V HN 0.717 nan 8.190 nan 0.000 0.444 9 Q N 3.520 122.922 119.800 -0.664 0.000 2.307 9 Q HA 0.241 4.584 4.340 0.005 0.000 0.259 9 Q C -0.009 175.476 176.000 -0.860 0.000 0.998 9 Q CA 0.127 55.355 55.803 -0.958 0.000 0.923 9 Q CB 0.572 28.426 28.738 -1.474 0.000 1.196 9 Q HN 0.671 nan 8.270 nan 0.000 0.416 10 N N 3.004 121.321 118.700 -0.639 0.000 3.091 10 N HA 0.053 4.796 4.740 0.005 0.000 0.301 10 N C -0.940 174.337 175.510 -0.389 0.000 1.325 10 N CA -0.135 52.655 53.050 -0.434 0.000 1.143 10 N CB 0.127 38.456 38.487 -0.263 0.000 1.450 10 N HN 0.340 nan 8.380 nan 0.000 0.542 11 Y N 0.529 120.560 120.300 -0.447 0.000 2.578 11 Y HA 0.015 4.568 4.550 0.005 0.000 0.339 11 Y C 1.606 177.186 175.900 -0.533 0.000 1.231 11 Y CA -0.945 56.836 58.100 -0.532 0.000 1.461 11 Y CB 0.354 38.292 38.460 -0.869 0.000 1.323 11 Y HN 0.213 nan 8.280 nan 0.000 0.590 12 A N 3.916 126.665 122.820 -0.119 0.000 2.070 12 A HA -0.158 4.165 4.320 0.005 0.000 0.220 12 A C 1.615 179.211 177.584 0.021 0.000 1.159 12 A CA 1.288 53.306 52.037 -0.033 0.000 0.656 12 A CB -0.908 18.129 19.000 0.062 0.000 0.800 12 A HN 0.955 nan 8.150 nan 0.000 0.453 13 W N -0.307 121.059 121.300 0.109 0.000 3.180 13 W HA 0.361 5.024 4.660 0.005 0.000 0.254 13 W C 0.454 177.020 176.519 0.078 0.000 1.318 13 W CA -0.318 57.072 57.345 0.076 0.000 1.608 13 W CB -0.962 28.536 29.460 0.063 0.000 1.124 13 W HN 0.255 nan 8.180 nan 0.000 0.694 14 G N 1.641 110.343 108.800 -0.162 0.000 2.539 14 G HA2 0.205 4.168 3.960 0.005 0.000 0.258 14 G HA3 0.205 4.168 3.960 0.005 0.000 0.258 14 G C -0.407 174.500 174.900 0.012 0.000 1.202 14 G CA -0.435 44.584 45.100 -0.135 0.000 0.851 14 G HN 0.058 nan 8.290 nan 0.000 0.556 15 S N -0.436 115.292 115.700 0.046 0.000 2.528 15 S HA 0.150 4.623 4.470 0.005 0.000 0.277 15 S C 1.323 175.926 174.600 0.006 0.000 1.297 15 S CA -0.510 57.717 58.200 0.045 0.000 1.052 15 S CB 0.672 63.909 63.200 0.062 0.000 0.917 15 S HN 0.535 nan 8.310 nan 0.000 0.492 16 K N 2.305 122.709 120.400 0.007 0.000 2.486 16 K HA -0.003 4.320 4.320 0.005 0.000 0.194 16 K C 1.525 178.122 176.600 -0.005 0.000 1.033 16 K CA 1.239 57.521 56.287 -0.008 0.000 1.004 16 K CB 0.018 32.516 32.500 -0.004 0.000 0.798 16 K HN 0.841 nan 8.250 nan 0.000 0.495 17 T N -3.989 110.567 114.554 0.003 0.000 2.980 17 T HA 0.270 4.623 4.350 0.005 0.000 0.252 17 T C 2.042 176.738 174.700 -0.007 0.000 0.962 17 T CA 0.204 62.303 62.100 -0.001 0.000 0.932 17 T CB 0.181 69.049 68.868 0.000 0.000 1.188 17 T HN 0.023 nan 8.240 nan 0.000 0.500 18 A N 2.561 125.382 122.820 0.002 0.000 1.859 18 A HA 0.064 4.386 4.320 0.005 0.000 0.217 18 A C 2.296 179.856 177.584 -0.040 0.000 1.198 18 A CA 1.824 53.853 52.037 -0.013 0.000 0.629 18 A CB -1.240 17.774 19.000 0.024 0.000 0.830 18 A HN 0.501 nan 8.150 nan 0.000 0.446 19 L N -0.693 120.543 121.223 0.022 0.000 2.079 19 L HA -0.186 4.157 4.340 0.005 0.000 0.210 19 L C 2.796 179.702 176.870 0.059 0.000 1.081 19 L CA 1.766 56.665 54.840 0.097 0.000 0.752 19 L CB -0.950 41.193 42.059 0.141 0.000 0.896 19 L HN 0.440 nan 8.230 nan 0.000 0.433 20 T N -0.889 113.677 114.554 0.019 0.000 2.701 20 T HA -0.167 4.186 4.350 0.005 0.000 0.263 20 T C 1.708 176.394 174.700 -0.022 0.000 1.040 20 T CA 1.289 63.395 62.100 0.011 0.000 1.147 20 T CB -0.175 68.695 68.868 0.003 0.000 0.865 20 T HN 0.387 nan 8.240 nan 0.000 0.426 21 E N 0.909 121.080 120.200 -0.049 0.000 2.038 21 E HA -0.102 4.251 4.350 0.005 0.000 0.195 21 E C 2.254 178.777 176.600 -0.129 0.000 1.000 21 E CA 1.063 57.421 56.400 -0.070 0.000 0.803 21 E CB -0.335 29.325 29.700 -0.066 0.000 0.750 21 E HN 0.389 nan 8.360 nan 0.000 0.448 22 L N -0.785 120.278 121.223 -0.267 0.000 2.072 22 L HA -0.136 4.207 4.340 0.005 0.000 0.205 22 L C 1.588 178.186 176.870 -0.454 0.000 1.079 22 L CA 0.992 55.515 54.840 -0.529 0.000 0.752 22 L CB -0.000 41.424 42.059 -1.057 0.000 0.906 22 L HN 0.195 nan 8.230 nan 0.000 0.436 23 Y N -1.475 118.842 120.300 0.027 0.000 2.499 23 Y HA 0.374 4.927 4.550 0.006 0.000 0.253 23 Y C 1.533 177.435 175.900 0.004 0.000 1.105 23 Y CA -0.237 57.872 58.100 0.014 0.000 1.240 23 Y CB 0.185 38.666 38.460 0.035 0.000 1.289 23 Y HN 0.111 nan 8.280 nan 0.000 0.534 24 G N 1.447 110.311 108.800 0.108 0.000 2.176 24 G HA2 -0.304 3.659 3.960 0.005 0.000 0.252 24 G HA3 -0.304 3.659 3.960 0.005 0.000 0.252 24 G C 0.041 174.981 174.900 0.068 0.000 1.024 24 G CA 0.053 45.192 45.100 0.065 0.000 0.755 24 G HN 0.320 nan 8.290 nan 0.000 0.507 25 I N 1.283 121.908 120.570 0.093 0.000 2.533 25 I HA 0.383 4.556 4.170 0.005 0.000 0.284 25 I C 1.278 177.415 176.117 0.032 0.000 1.109 25 I CA 0.090 61.430 61.300 0.068 0.000 1.412 25 I CB 1.087 39.142 38.000 0.093 0.000 1.396 25 I HN 0.377 nan 8.210 nan 0.000 0.543 26 A N 5.515 128.344 122.820 0.015 0.000 2.488 26 A HA 0.181 4.504 4.320 0.005 0.000 0.249 26 A C 0.294 177.873 177.584 -0.008 0.000 1.083 26 A CA -0.020 52.018 52.037 0.002 0.000 0.768 26 A CB -0.050 18.949 19.000 -0.003 0.000 1.017 26 A HN 0.758 nan 8.150 nan 0.000 0.496 27 N N 2.569 121.263 118.700 -0.010 0.000 2.651 27 N HA 0.240 4.983 4.740 0.005 0.000 0.277 27 N C -1.997 173.502 175.510 -0.018 0.000 1.787 27 N CA -1.225 51.813 53.050 -0.019 0.000 0.818 27 N CB 0.947 39.422 38.487 -0.020 0.000 1.316 27 N HN 0.298 nan 8.380 nan 0.000 0.503 28 P HA -0.133 nan 4.420 nan 0.000 0.218 28 P C 0.603 177.893 177.300 -0.017 0.000 1.149 28 P CA 1.192 64.283 63.100 -0.015 0.000 0.817 28 P CB 0.482 32.173 31.700 -0.014 0.000 0.785 29 Q N -0.837 118.950 119.800 -0.022 0.000 2.451 29 Q HA 0.014 4.357 4.340 0.005 0.000 0.206 29 Q C 0.485 176.471 176.000 -0.024 0.000 0.947 29 Q CA 0.382 56.171 55.803 -0.023 0.000 0.937 29 Q CB -0.311 28.409 28.738 -0.029 0.000 1.025 29 Q HN 0.310 nan 8.270 nan 0.000 0.511 30 Q N 0.557 120.343 119.800 -0.024 0.000 2.468 30 Q HA -0.166 4.177 4.340 0.005 0.000 0.289 30 Q C -0.495 175.488 176.000 -0.029 0.000 1.299 30 Q CA 0.675 56.465 55.803 -0.022 0.000 0.838 30 Q CB -1.501 27.229 28.738 -0.014 0.000 1.195 30 Q HN 0.504 nan 8.270 nan 0.000 0.456 31 Q N 0.715 120.489 119.800 -0.043 0.000 2.394 31 Q HA 0.249 4.592 4.340 0.005 0.000 0.248 31 Q C -1.891 174.069 176.000 -0.067 0.000 0.992 31 Q CA -1.252 54.515 55.803 -0.059 0.000 0.888 31 Q CB 0.383 29.073 28.738 -0.080 0.000 1.257 31 Q HN 0.135 nan 8.270 nan 0.000 0.462 32 P HA 0.094 nan 4.420 nan 0.000 0.276 32 P C -0.766 176.440 177.300 -0.156 0.000 1.235 32 P CA 0.320 63.364 63.100 -0.093 0.000 0.772 32 P CB 0.467 32.111 31.700 -0.094 0.000 0.871 33 M N 3.052 122.569 119.600 -0.140 0.000 2.023 33 M HA 0.348 4.831 4.480 0.005 0.000 0.325 33 M C 0.919 177.102 176.300 -0.194 0.000 0.963 33 M CA -0.562 54.635 55.300 -0.172 0.000 0.928 33 M CB 1.847 34.392 32.600 -0.093 0.000 1.429 33 M HN 0.354 nan 8.290 nan 0.000 0.404 34 A N 3.056 125.654 122.820 -0.369 0.000 1.911 34 A HA 0.182 4.505 4.320 0.005 0.000 0.212 34 A C 0.481 177.989 177.584 -0.127 0.000 1.189 34 A CA 0.870 52.619 52.037 -0.480 0.000 0.639 34 A CB 0.400 18.622 19.000 -1.296 0.000 0.839 34 A HN 0.726 nan 8.150 nan 0.000 0.449 35 E N -1.017 119.100 120.200 -0.139 0.000 2.292 35 E HA 0.486 4.839 4.350 0.005 0.000 0.272 35 E C -1.904 174.708 176.600 0.019 0.000 0.881 35 E CA -0.741 55.720 56.400 0.101 0.000 0.754 35 E CB 2.261 32.201 29.700 0.400 0.000 1.201 35 E HN 0.206 nan 8.360 nan 0.000 0.425 36 L N 2.893 124.177 121.223 0.102 0.000 2.287 36 L HA 0.489 4.832 4.340 0.005 0.000 0.287 36 L C -1.636 175.370 176.870 0.226 0.000 1.022 36 L CA -0.302 54.578 54.840 0.068 0.000 0.814 36 L CB 0.350 42.412 42.059 0.005 0.000 1.217 36 L HN 0.462 nan 8.230 nan 0.000 0.420 37 W N 6.567 127.804 121.300 -0.106 0.000 2.361 37 W HA 0.562 5.224 4.660 0.005 0.000 0.309 37 W C -0.610 175.879 176.519 -0.049 0.000 1.122 37 W CA -0.957 56.341 57.345 -0.077 0.000 1.208 37 W CB 1.192 30.622 29.460 -0.051 0.000 1.246 37 W HN 0.389 nan 8.180 nan 0.000 0.490 38 M N 4.322 124.001 119.600 0.132 0.000 2.018 38 M HA 0.612 5.095 4.480 0.005 0.000 0.311 38 M C 0.502 176.932 176.300 0.216 0.000 0.928 38 M CA 0.014 55.409 55.300 0.159 0.000 0.911 38 M CB 1.342 34.012 32.600 0.116 0.000 1.447 38 M HN 0.576 nan 8.290 nan 0.000 0.407 39 G N 1.643 110.553 108.800 0.184 0.000 2.452 39 G HA2 0.532 4.495 3.960 0.005 0.000 0.224 39 G HA3 0.532 4.495 3.960 0.005 0.000 0.224 39 G C -1.742 173.198 174.900 0.067 0.000 1.208 39 G CA -0.055 45.124 45.100 0.131 0.000 0.946 39 G HN 0.574 nan 8.290 nan 0.000 0.481 40 A N -0.373 122.456 122.820 0.015 0.000 2.674 40 A HA 0.537 4.860 4.320 0.005 0.000 0.286 40 A C 0.226 177.833 177.584 0.038 0.000 0.980 40 A CA -0.135 51.901 52.037 -0.002 0.000 1.028 40 A CB -0.509 18.435 19.000 -0.093 0.000 1.199 40 A HN 0.819 nan 8.150 nan 0.000 0.499 41 H N 2.061 121.153 119.070 0.036 0.000 2.928 41 H HA 0.065 4.624 4.556 0.005 0.000 0.338 41 H C -1.507 173.890 175.328 0.114 0.000 1.047 41 H CA -0.356 55.733 56.048 0.069 0.000 1.435 41 H CB 1.380 31.218 29.762 0.127 0.000 1.428 41 H HN 0.209 nan 8.280 nan 0.000 0.590 42 P HA -0.112 nan 4.420 nan 0.000 0.222 42 P C 0.982 178.398 177.300 0.193 0.000 1.147 42 P CA 0.887 63.999 63.100 0.020 0.000 0.790 42 P CB 0.485 32.139 31.700 -0.078 0.000 0.780 43 K N -0.514 120.183 120.400 0.495 0.000 2.365 43 K HA 0.130 4.453 4.320 0.005 0.000 0.197 43 K C 0.676 177.429 176.600 0.254 0.000 1.042 43 K CA 0.470 56.989 56.287 0.386 0.000 0.987 43 K CB 0.014 32.785 32.500 0.450 0.000 0.779 43 K HN -0.000 nan 8.250 nan 0.000 0.484 44 S N 0.440 116.344 115.700 0.339 0.000 2.769 44 S HA 0.065 4.538 4.470 0.005 0.000 0.150 44 S C -1.009 173.748 174.600 0.261 0.000 1.034 44 S CA -0.424 57.880 58.200 0.175 0.000 1.096 44 S CB 0.140 63.303 63.200 -0.062 0.000 1.567 44 S HN 0.136 nan 8.310 nan 0.000 0.435 45 S N 2.323 118.129 115.700 0.176 0.000 2.576 45 S HA 0.553 5.026 4.470 0.005 0.000 0.276 45 S C 0.678 175.337 174.600 0.098 0.000 1.339 45 S CA -0.043 58.239 58.200 0.137 0.000 1.039 45 S CB 0.644 63.880 63.200 0.059 0.000 0.902 45 S HN 0.685 nan 8.310 nan 0.000 0.516 46 S N 3.055 118.812 115.700 0.095 0.000 2.580 46 S HA 0.310 4.783 4.470 0.005 0.000 0.266 46 S C 0.228 174.836 174.600 0.014 0.000 1.354 46 S CA -0.297 57.940 58.200 0.062 0.000 1.008 46 S CB 0.207 63.452 63.200 0.076 0.000 0.898 46 S HN 0.706 nan 8.310 nan 0.000 0.555 47 R N 0.612 121.118 120.500 0.009 0.000 2.854 47 R HA 0.703 5.046 4.340 0.005 0.000 0.271 47 R C -0.388 175.908 176.300 -0.005 0.000 0.996 47 R CA -0.755 55.340 56.100 -0.008 0.000 0.961 47 R CB 1.277 31.575 30.300 -0.004 0.000 1.182 47 R HN 0.680 nan 8.270 nan 0.000 0.479 48 I N -2.399 118.162 120.570 -0.015 0.000 3.002 48 I HA 0.630 4.803 4.170 0.005 0.000 0.310 48 I C -0.078 176.040 176.117 0.002 0.000 1.087 48 I CA -0.863 60.437 61.300 0.000 0.000 1.017 48 I CB 2.426 40.423 38.000 -0.005 0.000 1.226 48 I HN 0.647 nan 8.210 nan 0.000 0.443 53 G N -1.362 107.441 108.800 0.006 0.000 2.347 53 G HA2 0.600 4.563 3.960 0.005 0.000 0.341 53 G HA3 0.600 4.563 3.960 0.005 0.000 0.341 53 G C -0.349 174.553 174.900 0.003 0.000 1.287 53 G CA 0.682 45.785 45.100 0.005 0.000 0.984 53 G HN 1.592 nan 8.290 nan 0.000 0.526 54 E N -0.956 119.245 120.200 0.002 0.000 2.280 54 E HA 0.763 5.116 4.350 0.005 0.000 0.261 54 E C 0.530 177.129 176.600 -0.001 0.000 1.088 54 E CA 0.114 56.514 56.400 -0.000 0.000 0.915 54 E CB 0.982 30.681 29.700 -0.001 0.000 1.141 54 E HN 1.377 nan 8.360 nan 0.000 0.433 55 T N 0.551 115.103 114.554 -0.002 0.000 2.834 55 T HA 0.382 4.735 4.350 0.005 0.000 0.298 55 T C -0.423 174.272 174.700 -0.007 0.000 0.966 55 T CA 0.347 62.445 62.100 -0.004 0.000 1.141 55 T CB -0.263 68.603 68.868 -0.005 0.000 0.905 55 T HN 0.655 nan 8.240 nan 0.000 0.535 56 V N 4.579 124.486 119.914 -0.011 0.000 2.864 56 V HA 0.708 4.831 4.120 0.005 0.000 0.314 56 V C 0.118 176.197 176.094 -0.026 0.000 1.073 56 V CA -0.814 61.476 62.300 -0.017 0.000 0.956 56 V CB 2.363 34.174 31.823 -0.019 0.000 1.023 56 V HN 0.915 nan 8.190 nan 0.000 0.435 57 S N 4.036 119.721 115.700 -0.026 0.000 2.549 57 S HA 0.092 4.565 4.470 0.005 0.000 0.283 57 S C 0.890 175.450 174.600 -0.068 0.000 1.320 57 S CA 0.216 58.396 58.200 -0.032 0.000 1.058 57 S CB 0.758 63.947 63.200 -0.019 0.000 0.882 57 S HN 0.923 nan 8.310 nan 0.000 0.498 58 L N 5.917 127.082 121.223 -0.096 0.000 2.046 58 L HA -0.008 4.335 4.340 0.005 0.000 0.208 58 L C 2.547 179.308 176.870 -0.181 0.000 1.077 58 L CA 1.988 56.710 54.840 -0.197 0.000 0.747 58 L CB -0.795 41.109 42.059 -0.259 0.000 0.896 58 L HN 0.888 nan 8.230 nan 0.000 0.432 59 R N -0.605 119.830 120.500 -0.109 0.000 2.083 59 R HA -0.194 4.149 4.340 0.005 0.000 0.237 59 R C 1.860 178.118 176.300 -0.068 0.000 1.137 59 R CA 2.022 58.072 56.100 -0.084 0.000 0.951 59 R CB -0.348 29.926 30.300 -0.043 0.000 0.851 59 R HN 0.430 nan 8.270 nan 0.000 0.434 60 D N 0.086 120.454 120.400 -0.053 0.000 2.144 60 D HA -0.103 4.540 4.640 0.005 0.000 0.200 60 D C 1.717 177.990 176.300 -0.045 0.000 0.978 60 D CA 1.435 55.412 54.000 -0.038 0.000 0.833 60 D CB -0.251 40.533 40.800 -0.026 0.000 0.961 60 D HN 0.391 nan 8.370 nan 0.000 0.470 61 A N 0.674 123.454 122.820 -0.068 0.000 1.902 61 A HA -0.128 4.195 4.320 0.005 0.000 0.217 61 A C 2.364 179.912 177.584 -0.060 0.000 1.181 61 A CA 0.873 52.871 52.037 -0.066 0.000 0.623 61 A CB -0.688 18.255 19.000 -0.096 0.000 0.818 61 A HN 0.188 nan 8.150 nan 0.000 0.443 62 I N -0.777 119.737 120.570 -0.095 0.000 2.226 62 I HA -0.243 3.930 4.170 0.005 0.000 0.245 62 I C 2.550 178.654 176.117 -0.021 0.000 1.100 62 I CA 1.731 62.997 61.300 -0.057 0.000 1.374 62 I CB -0.317 37.630 38.000 -0.089 0.000 1.057 62 I HN 0.510 nan 8.210 nan 0.000 0.413 63 E N 0.935 121.118 120.200 -0.029 0.000 2.153 63 E HA -0.210 4.143 4.350 0.005 0.000 0.194 63 E C 2.101 178.699 176.600 -0.004 0.000 0.988 63 E CA 1.143 57.535 56.400 -0.014 0.000 0.811 63 E CB 0.219 29.908 29.700 -0.018 0.000 0.746 63 E HN 0.189 nan 8.360 nan 0.000 0.466 64 K N 0.163 120.560 120.400 -0.005 0.000 2.418 64 K HA 0.095 4.418 4.320 0.005 0.000 0.195 64 K C 0.241 176.847 176.600 0.010 0.000 1.035 64 K CA 0.512 56.800 56.287 0.002 0.000 1.003 64 K CB -0.051 32.449 32.500 -0.001 0.000 0.793 64 K HN 0.299 nan 8.250 nan 0.000 0.494 65 N N -0.074 118.635 118.700 0.015 0.000 2.651 65 N HA 0.192 4.935 4.740 0.005 0.000 0.277 65 N C -0.029 175.505 175.510 0.041 0.000 1.787 65 N CA -0.134 52.934 53.050 0.028 0.000 0.818 65 N CB 1.060 39.568 38.487 0.035 0.000 1.316 65 N HN 0.113 nan 8.380 nan 0.000 0.503 66 K N 0.299 120.720 120.400 0.035 0.000 2.009 66 K HA -0.064 4.259 4.320 0.005 0.000 0.210 66 K C 1.488 178.125 176.600 0.062 0.000 1.049 66 K CA 1.577 57.891 56.287 0.045 0.000 0.929 66 K CB 0.101 32.623 32.500 0.036 0.000 0.714 66 K HN 0.119 nan 8.250 nan 0.000 0.440 67 T N 0.971 115.557 114.554 0.053 0.000 2.746 67 T HA -0.124 4.229 4.350 0.005 0.000 0.267 67 T C 1.964 176.704 174.700 0.065 0.000 1.039 67 T CA 1.350 63.483 62.100 0.056 0.000 1.142 67 T CB -0.205 68.689 68.868 0.042 0.000 0.866 67 T HN 0.326 nan 8.240 nan 0.000 0.444 68 A N 0.791 123.649 122.820 0.062 0.000 1.930 68 A HA 0.074 4.397 4.320 0.005 0.000 0.217 68 A C 2.269 179.908 177.584 0.092 0.000 1.175 68 A CA 1.265 53.342 52.037 0.067 0.000 0.627 68 A CB -0.485 18.550 19.000 0.057 0.000 0.815 68 A HN 0.440 nan 8.150 nan 0.000 0.443 69 M N -1.205 118.466 119.600 0.119 0.000 2.357 69 M HA 0.167 4.650 4.480 0.005 0.000 0.266 69 M C 1.793 178.218 176.300 0.208 0.000 1.095 69 M CA 0.827 56.247 55.300 0.199 0.000 1.156 69 M CB -0.036 32.712 32.600 0.246 0.000 1.365 69 M HN 0.312 nan 8.290 nan 0.000 0.447 70 L N -0.447 120.870 121.223 0.158 0.000 2.307 70 L HA 0.259 4.602 4.340 0.005 0.000 0.211 70 L C 0.925 177.875 176.870 0.134 0.000 1.099 70 L CA 0.160 55.088 54.840 0.148 0.000 0.816 70 L CB -0.544 41.586 42.059 0.118 0.000 0.952 70 L HN 0.456 nan 8.230 nan 0.000 0.455 71 G N 0.385 109.253 108.800 0.112 0.000 2.690 71 G HA2 -0.229 3.734 3.960 0.005 0.000 0.686 71 G HA3 -0.229 3.734 3.960 0.005 0.000 0.686 71 G C 0.245 175.201 174.900 0.094 0.000 1.277 71 G CA 0.029 45.193 45.100 0.106 0.000 0.799 71 G HN 0.212 nan 8.290 nan 0.000 0.613 72 E N 0.433 120.679 120.200 0.076 0.000 2.031 72 E HA -0.091 4.262 4.350 0.005 0.000 0.193 72 E C 2.865 179.497 176.600 0.053 0.000 0.994 72 E CA 2.060 58.492 56.400 0.053 0.000 0.800 72 E CB -0.282 29.439 29.700 0.034 0.000 0.752 72 E HN 1.229 nan 8.360 nan 0.000 0.447 73 A N 0.743 123.600 122.820 0.062 0.000 1.869 73 A HA -0.236 4.087 4.320 0.005 0.000 0.218 73 A C 2.466 180.107 177.584 0.094 0.000 1.203 73 A CA 2.220 54.293 52.037 0.060 0.000 0.638 73 A CB -1.068 17.980 19.000 0.081 0.000 0.831 73 A HN 0.267 nan 8.150 nan 0.000 0.450 74 V N -0.466 119.550 119.914 0.169 0.000 2.358 74 V HA -0.172 3.951 4.120 0.005 0.000 0.246 74 V C 3.051 179.264 176.094 0.199 0.000 1.047 74 V CA 1.831 64.300 62.300 0.281 0.000 1.035 74 V CB -1.226 30.753 31.823 0.260 0.000 0.658 74 V HN 0.662 nan 8.190 nan 0.000 0.452 75 A N 0.312 123.204 122.820 0.120 0.000 1.978 75 A HA -0.245 4.078 4.320 0.005 0.000 0.220 75 A C 2.021 179.631 177.584 0.043 0.000 1.170 75 A CA 2.324 54.408 52.037 0.080 0.000 0.636 75 A CB -0.554 18.483 19.000 0.061 0.000 0.810 75 A HN 0.598 nan 8.150 nan 0.000 0.448 76 N N -1.177 117.534 118.700 0.018 0.000 2.336 76 N HA 0.014 4.757 4.740 0.005 0.000 0.177 76 N C 1.830 177.280 175.510 -0.100 0.000 1.018 76 N CA 0.578 53.611 53.050 -0.029 0.000 0.878 76 N CB -0.247 38.223 38.487 -0.028 0.000 0.997 76 N HN 0.271 nan 8.380 nan 0.000 0.433 77 R N -0.420 119.973 120.500 -0.178 0.000 2.073 77 R HA 0.116 4.459 4.340 0.005 0.000 0.229 77 R C 0.997 176.920 176.300 -0.629 0.000 1.120 77 R CA 0.996 56.800 56.100 -0.495 0.000 0.967 77 R CB -0.260 29.547 30.300 -0.821 0.000 0.862 77 R HN 0.291 nan 8.270 nan 0.000 0.436 78 F N -2.048 117.900 119.950 -0.004 0.000 2.747 78 F HA 0.292 4.822 4.527 0.005 0.000 0.305 78 F C 1.498 177.288 175.800 -0.017 0.000 1.065 78 F CA 0.460 58.453 58.000 -0.012 0.000 1.230 78 F CB 0.053 39.046 39.000 -0.011 0.000 1.027 78 F HN 0.185 nan 8.300 nan 0.000 0.607 79 G N 1.139 110.025 108.800 0.144 0.000 2.162 79 G HA2 -0.255 3.708 3.960 0.005 0.000 0.260 79 G HA3 -0.255 3.708 3.960 0.005 0.000 0.260 79 G C 0.032 174.970 174.900 0.063 0.000 0.976 79 G CA 0.649 45.795 45.100 0.076 0.000 0.655 79 G HN 0.536 nan 8.290 nan 0.000 0.533 80 E N -2.222 118.025 120.200 0.079 0.000 2.427 80 E HA 0.510 4.863 4.350 0.005 0.000 0.279 80 E C -0.838 175.730 176.600 -0.054 0.000 1.120 80 E CA -1.331 55.072 56.400 0.005 0.000 0.869 80 E CB 0.286 29.974 29.700 -0.021 0.000 1.393 80 E HN 0.599 nan 8.360 nan 0.000 0.443 81 L N 2.435 123.571 121.223 -0.144 0.000 2.562 81 L HA 0.182 4.525 4.340 0.005 0.000 0.271 81 L C -1.787 174.829 176.870 -0.425 0.000 1.167 81 L CA -1.163 53.477 54.840 -0.334 0.000 0.917 81 L CB 0.466 42.303 42.059 -0.370 0.000 1.187 81 L HN 0.478 nan 8.230 nan 0.000 0.482 82 P HA 0.081 nan 4.420 nan 0.000 0.257 82 P C -0.887 176.279 177.300 -0.224 0.000 1.281 82 P CA 0.238 63.067 63.100 -0.451 0.000 0.826 82 P CB -0.333 30.832 31.700 -0.891 0.000 1.237 83 F N -1.570 118.308 119.950 -0.120 0.000 2.613 83 F HA 0.702 5.232 4.527 0.005 0.000 0.310 83 F C -1.443 174.266 175.800 -0.152 0.000 1.085 83 F CA -2.037 55.870 58.000 -0.154 0.000 0.945 83 F CB 0.996 39.865 39.000 -0.218 0.000 1.298 83 F HN -0.349 nan 8.300 nan 0.000 0.455 84 L N 3.344 124.583 121.223 0.027 0.000 2.362 84 L HA 0.661 5.004 4.340 0.005 0.000 0.275 84 L C -1.942 174.918 176.870 -0.016 0.000 0.998 84 L CA -0.775 54.046 54.840 -0.033 0.000 0.820 84 L CB 1.570 43.488 42.059 -0.235 0.000 1.270 84 L HN 0.697 nan 8.230 nan 0.000 0.415 85 F N 5.115 124.980 119.950 -0.141 0.000 2.427 85 F HA 0.621 5.151 4.527 0.005 0.000 0.348 85 F C -0.731 174.948 175.800 -0.203 0.000 1.125 85 F CA -0.880 57.003 58.000 -0.194 0.000 0.989 85 F CB 1.012 39.955 39.000 -0.094 0.000 1.165 85 F HN 0.493 nan 8.300 nan 0.000 0.442 86 K N 4.727 124.956 120.400 -0.284 0.000 2.318 86 K HA 0.664 4.987 4.320 0.005 0.000 0.249 86 K C -1.420 174.930 176.600 -0.417 0.000 0.942 86 K CA -1.162 54.947 56.287 -0.296 0.000 0.808 86 K CB 2.854 35.282 32.500 -0.120 0.000 1.189 86 K HN 0.300 nan 8.250 nan 0.000 0.428 87 V N 3.397 123.124 119.914 -0.311 0.000 2.407 87 V HA 0.230 4.353 4.120 0.005 0.000 0.278 87 V C -0.634 175.464 176.094 0.007 0.000 1.037 87 V CA -0.819 61.361 62.300 -0.201 0.000 0.900 87 V CB 0.866 32.604 31.823 -0.142 0.000 0.983 87 V HN 0.463 nan 8.190 nan 0.000 0.459 88 L N 5.053 126.296 121.223 0.034 0.000 2.307 88 L HA 0.508 4.851 4.340 0.005 0.000 0.284 88 L C -0.205 176.805 176.870 0.232 0.000 1.023 88 L CA -0.127 54.829 54.840 0.194 0.000 0.810 88 L CB 1.332 43.489 42.059 0.162 0.000 1.231 88 L HN 0.712 nan 8.230 nan 0.000 0.423 89 C N 3.593 123.088 119.300 0.326 0.000 2.409 89 C HA 0.691 5.154 4.460 0.005 0.000 0.297 89 C C 0.647 175.885 174.990 0.414 0.000 1.083 89 C CA -1.288 57.898 59.018 0.280 0.000 1.515 89 C CB 0.010 27.847 27.740 0.161 0.000 1.869 89 C HN 0.835 nan 8.230 nan 0.000 0.413 90 A N 1.872 124.925 122.820 0.389 0.000 2.415 90 A HA 0.599 4.922 4.320 0.005 0.000 0.309 90 A C 1.129 178.829 177.584 0.194 0.000 1.356 90 A CA 0.184 52.432 52.037 0.351 0.000 0.998 90 A CB 0.233 19.322 19.000 0.148 0.000 1.145 90 A HN 1.061 nan 8.150 nan 0.000 0.545 91 A N 2.525 125.483 122.820 0.229 0.000 2.147 91 A HA 0.253 4.576 4.320 0.005 0.000 0.211 91 A C 0.886 178.481 177.584 0.018 0.000 1.160 91 A CA 0.631 52.739 52.037 0.118 0.000 0.781 91 A CB 0.131 19.209 19.000 0.130 0.000 0.842 91 A HN 0.791 nan 8.150 nan 0.000 0.475 92 Q N -0.472 119.315 119.800 -0.022 0.000 2.451 92 Q HA 0.416 4.759 4.340 0.005 0.000 0.281 92 Q C -2.957 172.871 176.000 -0.288 0.000 1.099 92 Q CA -2.540 53.040 55.803 -0.372 0.000 0.806 92 Q CB 1.930 30.512 28.738 -0.260 0.000 1.419 92 Q HN 0.007 nan 8.270 nan 0.000 0.427 93 P HA 0.106 nan 4.420 nan 0.000 0.271 93 P C -0.895 176.341 177.300 -0.106 0.000 1.216 93 P CA 0.177 63.167 63.100 -0.182 0.000 0.771 93 P CB 0.528 32.182 31.700 -0.077 0.000 0.864 94 L N 0.974 122.059 121.223 -0.230 0.000 2.335 94 L HA 0.504 4.847 4.340 0.005 0.000 0.268 94 L C 0.922 177.588 176.870 -0.340 0.000 1.016 94 L CA -1.039 53.603 54.840 -0.330 0.000 0.805 94 L CB 0.830 42.564 42.059 -0.542 0.000 1.311 94 L HN 0.347 nan 8.230 nan 0.000 0.456 95 S N -0.069 115.423 115.700 -0.348 0.000 2.579 95 S HA 0.372 4.845 4.470 0.005 0.000 0.275 95 S C -0.219 174.142 174.600 -0.399 0.000 1.345 95 S CA -0.654 57.331 58.200 -0.359 0.000 1.031 95 S CB 0.282 63.318 63.200 -0.274 0.000 0.892 95 S HN 0.366 nan 8.310 nan 0.000 0.529 96 I N 2.164 122.507 120.570 -0.377 0.000 2.471 96 I HA 0.196 4.369 4.170 0.005 0.000 0.286 96 I C 0.598 176.458 176.117 -0.428 0.000 1.079 96 I CA -0.036 61.029 61.300 -0.391 0.000 1.398 96 I CB 0.345 38.176 38.000 -0.282 0.000 1.403 96 I HN 0.648 nan 8.210 nan 0.000 0.530 97 Q N 4.948 124.359 119.800 -0.648 0.000 2.413 97 Q HA 0.731 5.074 4.340 0.005 0.000 0.276 97 Q C -1.377 174.188 176.000 -0.725 0.000 1.099 97 Q CA -0.925 54.470 55.803 -0.678 0.000 0.814 97 Q CB 3.458 31.741 28.738 -0.760 0.000 1.379 97 Q HN 0.397 nan 8.270 nan 0.000 0.436 98 V N 1.643 121.259 119.914 -0.497 0.000 2.577 98 V HA 0.288 4.411 4.120 0.005 0.000 0.303 98 V C -1.130 174.786 176.094 -0.297 0.000 1.042 98 V CA -0.913 61.182 62.300 -0.343 0.000 0.872 98 V CB 1.756 33.467 31.823 -0.187 0.000 0.998 98 V HN 0.720 nan 8.190 nan 0.000 0.423 99 H N 4.307 123.408 119.070 0.051 0.000 2.556 99 H HA 0.404 4.963 4.556 0.005 0.000 0.310 99 H C -2.568 172.803 175.328 0.072 0.000 1.057 99 H CA -2.508 53.584 56.048 0.074 0.000 1.264 99 H CB 1.657 31.517 29.762 0.164 0.000 1.404 99 H HN 0.376 nan 8.280 nan 0.000 0.462 100 P HA -0.075 nan 4.420 nan 0.000 0.270 100 P C 0.425 177.794 177.300 0.114 0.000 1.223 100 P CA -0.303 62.890 63.100 0.156 0.000 0.785 100 P CB 0.768 32.640 31.700 0.286 0.000 0.923 101 N N 1.079 119.792 118.700 0.022 0.000 2.294 101 N HA 0.008 4.751 4.740 0.005 0.000 0.248 101 N C 1.058 176.620 175.510 0.088 0.000 1.300 101 N CA -0.047 52.977 53.050 -0.044 0.000 0.925 101 N CB 0.070 38.528 38.487 -0.049 0.000 1.188 101 N HN 0.315 nan 8.380 nan 0.000 0.512 102 K N -0.233 120.222 120.400 0.092 0.000 2.009 102 K HA -0.209 4.114 4.320 0.005 0.000 0.210 102 K C 2.049 178.698 176.600 0.081 0.000 1.049 102 K CA 1.270 57.624 56.287 0.112 0.000 0.929 102 K CB -0.149 32.407 32.500 0.093 0.000 0.714 102 K HN 0.600 nan 8.250 nan 0.000 0.440 103 R N 0.380 120.916 120.500 0.059 0.000 2.083 103 R HA -0.145 4.198 4.340 0.005 0.000 0.237 103 R C 1.707 178.037 176.300 0.050 0.000 1.137 103 R CA 2.019 58.147 56.100 0.047 0.000 0.951 103 R CB -0.232 30.089 30.300 0.036 0.000 0.851 103 R HN 0.262 nan 8.270 nan 0.000 0.434 104 N N 0.035 118.777 118.700 0.069 0.000 2.396 104 N HA -0.043 4.700 4.740 0.005 0.000 0.180 104 N C 1.624 177.186 175.510 0.087 0.000 1.028 104 N CA 1.095 54.189 53.050 0.074 0.000 0.893 104 N CB -0.011 38.544 38.487 0.114 0.000 0.967 104 N HN 0.160 nan 8.380 nan 0.000 0.440 105 S N 1.028 116.830 115.700 0.169 0.000 2.368 105 S HA -0.062 4.411 4.470 0.005 0.000 0.224 105 S C 1.687 176.351 174.600 0.106 0.000 1.029 105 S CA 0.830 59.178 58.200 0.246 0.000 0.988 105 S CB -0.051 63.289 63.200 0.233 0.000 0.838 105 S HN 0.417 nan 8.310 nan 0.000 0.462 106 E N 0.779 121.019 120.200 0.066 0.000 2.085 106 E HA -0.126 4.227 4.350 0.005 0.000 0.194 106 E C 1.956 178.587 176.600 0.052 0.000 0.994 106 E CA 1.154 57.595 56.400 0.069 0.000 0.801 106 E CB -0.287 29.442 29.700 0.048 0.000 0.743 106 E HN 0.476 nan 8.360 nan 0.000 0.453 107 I N 0.704 121.258 120.570 -0.027 0.000 2.163 107 I HA -0.171 4.002 4.170 0.005 0.000 0.240 107 I C 2.600 178.589 176.117 -0.213 0.000 1.081 107 I CA 1.281 62.533 61.300 -0.081 0.000 1.353 107 I CB -0.546 37.414 38.000 -0.068 0.000 1.054 107 I HN 0.152 nan 8.210 nan 0.000 0.407 108 G N 0.349 108.828 108.800 -0.535 0.000 2.422 108 G HA2 -0.299 3.664 3.960 0.005 0.000 0.218 108 G HA3 -0.299 3.664 3.960 0.005 0.000 0.218 108 G C 1.628 176.206 174.900 -0.537 0.000 1.146 108 G CA 0.415 44.854 45.100 -1.102 0.000 0.769 108 G HN 0.282 nan 8.290 nan 0.000 0.547 109 F N 2.472 122.202 119.950 -0.368 0.000 2.095 109 F HA -0.037 4.493 4.527 0.005 0.000 0.298 109 F C 2.786 178.562 175.800 -0.040 0.000 1.104 109 F CA 1.450 59.431 58.000 -0.032 0.000 1.232 109 F CB -0.350 38.672 39.000 0.036 0.000 0.987 109 F HN 0.225 nan 8.300 nan 0.000 0.475 110 A N -0.112 122.710 122.820 0.003 0.000 1.930 110 A HA -0.166 4.157 4.320 0.005 0.000 0.217 110 A C 2.263 179.788 177.584 -0.099 0.000 1.175 110 A CA 1.623 53.622 52.037 -0.064 0.000 0.627 110 A CB -0.635 18.370 19.000 0.010 0.000 0.815 110 A HN 0.435 nan 8.150 nan 0.000 0.443 111 K N -0.229 120.111 120.400 -0.099 0.000 2.009 111 K HA -0.175 4.148 4.320 0.005 0.000 0.210 111 K C 1.982 178.542 176.600 -0.066 0.000 1.049 111 K CA 1.787 58.029 56.287 -0.076 0.000 0.929 111 K CB -0.210 32.242 32.500 -0.079 0.000 0.714 111 K HN 0.617 nan 8.250 nan 0.000 0.440 112 E N 0.401 120.559 120.200 -0.071 0.000 2.106 112 E HA -0.128 4.225 4.350 0.005 0.000 0.192 112 E C 1.833 178.370 176.600 -0.105 0.000 0.984 112 E CA 0.645 57.019 56.400 -0.042 0.000 0.806 112 E CB -0.036 29.682 29.700 0.030 0.000 0.750 112 E HN 0.264 nan 8.360 nan 0.000 0.458 113 N N 1.193 119.770 118.700 -0.206 0.000 2.058 113 N HA -0.133 4.610 4.740 0.005 0.000 0.191 113 N C 1.796 177.235 175.510 -0.119 0.000 1.037 113 N CA 1.414 54.330 53.050 -0.223 0.000 0.848 113 N CB -0.420 37.858 38.487 -0.349 0.000 1.021 113 N HN 0.122 nan 8.380 nan 0.000 0.422 114 A N 0.677 123.440 122.820 -0.094 0.000 2.019 114 A HA 0.047 4.370 4.320 0.005 0.000 0.219 114 A C 2.129 179.689 177.584 -0.040 0.000 1.164 114 A CA 1.740 53.743 52.037 -0.055 0.000 0.644 114 A CB -0.579 18.396 19.000 -0.042 0.000 0.805 114 A HN 0.324 nan 8.150 nan 0.000 0.449 115 A N -1.579 121.218 122.820 -0.039 0.000 2.206 115 A HA 0.397 4.720 4.320 0.005 0.000 0.211 115 A C 1.773 179.345 177.584 -0.021 0.000 1.158 115 A CA 1.159 53.184 52.037 -0.021 0.000 0.761 115 A CB -1.012 17.982 19.000 -0.010 0.000 0.801 115 A HN 1.888 nan 8.150 nan 0.000 0.473 116 G N -0.450 108.329 108.800 -0.034 0.000 2.221 116 G HA2 -0.237 3.726 3.960 0.005 0.000 0.265 116 G HA3 -0.237 3.726 3.960 0.005 0.000 0.265 116 G C 0.020 174.908 174.900 -0.019 0.000 1.041 116 G CA 0.305 45.389 45.100 -0.028 0.000 0.807 116 G HN 0.513 nan 8.290 nan 0.000 0.502 117 I N 1.429 121.987 120.570 -0.020 0.000 2.436 117 I HA 0.193 4.366 4.170 0.005 0.000 0.289 117 I C -1.455 174.662 176.117 0.000 0.000 1.083 117 I CA -1.967 59.332 61.300 -0.001 0.000 1.372 117 I CB 0.777 38.786 38.000 0.015 0.000 1.408 117 I HN -0.079 nan 8.210 nan 0.000 0.516 118 P HA -0.058 nan 4.420 nan 0.000 0.265 118 P C 0.554 177.875 177.300 0.036 0.000 1.187 118 P CA -0.099 63.013 63.100 0.021 0.000 0.766 118 P CB 0.521 32.238 31.700 0.029 0.000 0.820 119 M N 2.815 122.442 119.600 0.044 0.000 2.279 119 M HA -0.144 4.339 4.480 0.005 0.000 0.264 119 M C 0.381 176.741 176.300 0.101 0.000 1.062 119 M CA 1.750 57.095 55.300 0.076 0.000 1.099 119 M CB -0.652 32.002 32.600 0.089 0.000 1.394 119 M HN 0.249 nan 8.290 nan 0.000 0.426 120 D N -0.852 119.602 120.400 0.091 0.000 2.643 120 D HA 0.384 5.027 4.640 0.005 0.000 0.244 120 D C -0.143 176.207 176.300 0.082 0.000 1.257 120 D CA -0.155 53.907 54.000 0.103 0.000 0.831 120 D CB -0.738 40.130 40.800 0.113 0.000 1.043 120 D HN 0.218 nan 8.370 nan 0.000 0.488 121 A N 0.039 122.901 122.820 0.070 0.000 2.302 121 A HA 0.661 4.984 4.320 0.005 0.000 0.285 121 A C 1.495 179.116 177.584 0.062 0.000 1.105 121 A CA -0.160 51.912 52.037 0.059 0.000 0.816 121 A CB 1.023 20.052 19.000 0.048 0.000 1.067 121 A HN 0.239 nan 8.150 nan 0.000 0.489 122 A N 0.580 123.433 122.820 0.054 0.000 2.067 122 A HA -0.006 4.317 4.320 0.005 0.000 0.219 122 A C 1.417 179.033 177.584 0.053 0.000 1.158 122 A CA 1.791 53.859 52.037 0.052 0.000 0.661 122 A CB -0.389 18.638 19.000 0.045 0.000 0.801 122 A HN 0.804 nan 8.150 nan 0.000 0.452 123 E N -0.498 119.734 120.200 0.054 0.000 2.427 123 E HA 0.001 4.354 4.350 0.005 0.000 0.196 123 E C 0.985 177.629 176.600 0.073 0.000 1.028 123 E CA 0.249 56.685 56.400 0.060 0.000 0.864 123 E CB -0.171 29.560 29.700 0.051 0.000 0.813 123 E HN 0.453 nan 8.360 nan 0.000 0.514 124 R N 1.561 122.106 120.500 0.075 0.000 2.288 124 R HA 0.133 4.476 4.340 0.005 0.000 0.330 124 R C 0.309 176.664 176.300 0.090 0.000 1.069 124 R CA 0.163 56.321 56.100 0.096 0.000 0.941 124 R CB -0.038 30.320 30.300 0.098 0.000 0.998 124 R HN -0.029 nan 8.270 nan 0.000 0.452 125 N N 2.689 121.450 118.700 0.101 0.000 2.432 125 N HA -0.035 4.708 4.740 0.005 0.000 0.174 125 N C -0.635 174.802 175.510 -0.122 0.000 1.037 125 N CA 0.688 53.717 53.050 -0.035 0.000 0.892 125 N CB 0.247 38.665 38.487 -0.116 0.000 1.049 125 N HN 0.458 nan 8.380 nan 0.000 0.442 126 Y N 0.816 121.207 120.300 0.151 0.000 2.342 126 Y HA 0.332 4.885 4.550 0.005 0.000 0.338 126 Y C 0.946 177.044 175.900 0.330 0.000 0.965 126 Y CA -0.427 57.809 58.100 0.226 0.000 1.159 126 Y CB 1.507 40.122 38.460 0.259 0.000 1.157 126 Y HN -0.250 nan 8.280 nan 0.000 0.486 127 K N 1.402 122.043 120.400 0.403 0.000 2.413 127 K HA 0.177 4.500 4.320 0.005 0.000 0.204 127 K C -0.830 175.938 176.600 0.281 0.000 1.041 127 K CA 0.028 56.568 56.287 0.421 0.000 1.082 127 K CB 0.763 33.408 32.500 0.241 0.000 0.871 127 K HN 0.587 nan 8.250 nan 0.000 0.535 128 D N 0.208 120.621 120.400 0.023 0.000 2.977 128 D HA 0.111 4.754 4.640 0.005 0.000 0.220 128 D C -2.438 173.509 176.300 -0.588 0.000 1.267 128 D CA -1.772 51.951 54.000 -0.463 0.000 0.884 128 D CB 2.047 42.740 40.800 -0.178 0.000 1.667 128 D HN -0.242 nan 8.370 nan 0.000 0.536 129 P HA 0.078 nan 4.420 nan 0.000 0.256 129 P C -0.571 176.639 177.300 -0.151 0.000 1.335 129 P CA 0.176 63.003 63.100 -0.454 0.000 0.808 129 P CB 0.101 31.557 31.700 -0.407 0.000 1.305 130 N N -0.213 118.419 118.700 -0.113 0.000 2.455 130 N HA 0.142 4.885 4.740 0.005 0.000 0.278 130 N C -1.528 174.017 175.510 0.057 0.000 1.291 130 N CA -0.533 52.510 53.050 -0.011 0.000 0.780 130 N CB 1.525 39.992 38.487 -0.034 0.000 1.520 130 N HN -0.024 nan 8.380 nan 0.000 0.486 131 H N 1.485 120.563 119.070 0.012 0.000 2.467 131 H HA 0.428 4.987 4.556 0.005 0.000 0.326 131 H C -0.949 174.376 175.328 -0.005 0.000 1.094 131 H CA 0.001 56.057 56.048 0.013 0.000 1.253 131 H CB 0.903 30.690 29.762 0.041 0.000 1.439 131 H HN 0.407 nan 8.280 nan 0.000 0.479 132 K N 5.317 125.283 120.400 -0.724 0.000 2.385 132 K HA 0.354 4.677 4.320 0.005 0.000 0.248 132 K C -2.530 173.627 176.600 -0.739 0.000 0.955 132 K CA -1.909 54.040 56.287 -0.564 0.000 0.816 132 K CB 1.668 34.027 32.500 -0.235 0.000 1.250 132 K HN 0.487 nan 8.250 nan 0.000 0.434 133 P HA -0.117 nan 4.420 nan 0.000 0.266 133 P C -1.024 176.133 177.300 -0.238 0.000 1.186 133 P CA 0.249 63.158 63.100 -0.319 0.000 0.767 133 P CB 0.589 32.279 31.700 -0.017 0.000 0.820 134 E N 1.520 121.424 120.200 -0.493 0.000 2.275 134 E HA 0.480 4.833 4.350 0.005 0.000 0.270 134 E C -1.877 174.557 176.600 -0.275 0.000 0.882 134 E CA -0.942 55.311 56.400 -0.243 0.000 0.758 134 E CB 1.257 30.792 29.700 -0.274 0.000 1.195 134 E HN 0.248 nan 8.360 nan 0.000 0.419 135 L N 5.251 126.422 121.223 -0.087 0.000 2.333 135 L HA 0.567 4.910 4.340 0.005 0.000 0.280 135 L C -1.621 175.122 176.870 -0.211 0.000 1.004 135 L CA -0.772 54.017 54.840 -0.085 0.000 0.820 135 L CB 1.722 43.763 42.059 -0.031 0.000 1.247 135 L HN 0.441 nan 8.230 nan 0.000 0.416 136 V N 6.167 125.971 119.914 -0.183 0.000 2.459 136 V HA 0.575 4.698 4.120 0.005 0.000 0.295 136 V C -1.387 174.538 176.094 -0.281 0.000 1.029 136 V CA -0.466 61.662 62.300 -0.288 0.000 0.874 136 V CB 1.612 33.237 31.823 -0.330 0.000 0.985 136 V HN 0.694 nan 8.190 nan 0.000 0.438 137 F N 6.710 126.342 119.950 -0.530 0.000 2.499 137 F HA 0.804 5.335 4.527 0.006 0.000 0.333 137 F C 0.294 175.870 175.800 -0.373 0.000 1.138 137 F CA -0.557 57.179 58.000 -0.441 0.000 0.945 137 F CB 1.266 39.947 39.000 -0.532 0.000 1.181 137 F HN 0.723 nan 8.300 nan 0.000 0.435 138 A N 6.802 129.174 122.820 -0.747 0.000 2.488 138 A HA 0.360 4.683 4.320 0.005 0.000 0.249 138 A C 0.244 177.544 177.584 -0.472 0.000 1.083 138 A CA -0.128 51.576 52.037 -0.555 0.000 0.768 138 A CB 0.279 19.090 19.000 -0.315 0.000 1.017 138 A HN 1.056 nan 8.150 nan 0.000 0.496 139 L N 1.811 122.925 121.223 -0.181 0.000 2.362 139 L HA 0.123 4.466 4.340 0.005 0.000 0.204 139 L C 1.501 178.376 176.870 0.008 0.000 1.060 139 L CA 1.135 55.977 54.840 0.004 0.000 0.827 139 L CB -0.177 41.963 42.059 0.136 0.000 1.027 139 L HN 0.890 nan 8.230 nan 0.000 0.474 140 T N -3.518 111.045 114.554 0.015 0.000 2.927 140 T HA 0.494 4.847 4.350 0.005 0.000 0.286 140 T C -2.745 171.989 174.700 0.057 0.000 1.040 140 T CA -2.299 59.821 62.100 0.035 0.000 1.010 140 T CB 1.438 70.336 68.868 0.049 0.000 1.177 140 T HN -0.307 nan 8.240 nan 0.000 0.546 141 P HA 0.244 nan 4.420 nan 0.000 0.262 141 P C -1.417 175.962 177.300 0.132 0.000 1.182 141 P CA 0.064 63.204 63.100 0.066 0.000 0.761 141 P CB -0.105 31.616 31.700 0.036 0.000 0.795 142 F N 5.078 124.993 119.950 -0.059 0.000 2.445 142 F HA 0.429 4.959 4.527 0.005 0.000 0.348 142 F C -0.904 174.869 175.800 -0.045 0.000 1.125 142 F CA -1.200 56.760 58.000 -0.067 0.000 0.983 142 F CB 0.872 39.803 39.000 -0.115 0.000 1.198 142 F HN 0.060 nan 8.300 nan 0.000 0.436 143 L N 5.965 126.944 121.223 -0.407 0.000 2.305 143 L HA 0.839 5.182 4.340 0.005 0.000 0.281 143 L C -0.701 175.913 176.870 -0.427 0.000 1.085 143 L CA 0.121 54.781 54.840 -0.300 0.000 0.813 143 L CB 0.711 42.640 42.059 -0.217 0.000 1.157 143 L HN 0.734 nan 8.230 nan 0.000 0.436 144 A N 5.403 128.116 122.820 -0.178 0.000 2.602 144 A HA 0.804 5.127 4.320 0.005 0.000 0.290 144 A C -1.290 176.276 177.584 -0.030 0.000 1.114 144 A CA -0.774 51.221 52.037 -0.071 0.000 0.683 144 A CB 1.329 20.412 19.000 0.139 0.000 1.281 144 A HN 0.634 nan 8.150 nan 0.000 0.416 145 M N 1.234 120.822 119.600 -0.020 0.000 2.528 145 M HA 0.513 4.996 4.480 0.005 0.000 0.321 145 M C -0.814 175.488 176.300 0.003 0.000 1.153 145 M CA -0.632 54.644 55.300 -0.039 0.000 0.951 145 M CB 2.050 34.592 32.600 -0.097 0.000 1.705 145 M HN 0.702 nan 8.290 nan 0.000 0.451 146 N N 1.874 120.564 118.700 -0.015 0.000 2.578 146 N HA 0.653 5.396 4.740 0.005 0.000 0.282 146 N C -1.463 174.008 175.510 -0.063 0.000 1.119 146 N CA 0.430 53.480 53.050 -0.001 0.000 0.948 146 N CB 1.472 39.995 38.487 0.059 0.000 1.546 146 N HN 1.004 nan 8.380 nan 0.000 0.525 147 A N 1.118 123.845 122.820 -0.155 0.000 2.454 147 A HA -0.114 4.209 4.320 0.005 0.000 0.685 147 A C -0.868 176.552 177.584 -0.273 0.000 0.152 147 A CA -0.190 51.716 52.037 -0.218 0.000 0.038 147 A CB -1.476 17.485 19.000 -0.066 0.000 3.970 147 A HN 0.504 nan 8.150 nan 0.000 0.548 148 F N 1.470 121.362 119.950 -0.097 0.000 2.471 148 F HA 0.428 4.958 4.527 0.004 0.000 0.353 148 F C 1.696 177.440 175.800 -0.092 0.000 1.113 148 F CA 0.664 58.611 58.000 -0.088 0.000 1.262 148 F CB 0.642 39.584 39.000 -0.097 0.000 1.146 148 F HN 0.653 nan 8.300 nan 0.000 0.578 149 R N 1.626 122.204 120.500 0.130 0.000 2.774 149 R HA 0.119 4.462 4.340 0.005 0.000 0.269 149 R C -0.046 176.248 176.300 -0.010 0.000 1.068 149 R CA -0.667 55.464 56.100 0.051 0.000 1.180 149 R CB 0.261 30.599 30.300 0.064 0.000 1.077 149 R HN 0.606 nan 8.270 nan 0.000 0.513 150 E N 1.084 121.262 120.200 -0.036 0.000 2.442 150 E HA -0.110 4.242 4.350 0.005 0.000 0.262 150 E C 0.464 177.075 176.600 0.018 0.000 1.004 150 E CA -0.008 56.336 56.400 -0.093 0.000 0.928 150 E CB 0.219 29.904 29.700 -0.024 0.000 0.937 150 E HN 0.389 nan 8.360 nan 0.000 0.446 151 F N 1.389 121.413 119.950 0.122 0.000 2.154 151 F HA -0.263 4.266 4.527 0.004 0.000 0.301 151 F C 2.738 178.639 175.800 0.167 0.000 1.087 151 F CA 1.704 59.815 58.000 0.184 0.000 1.274 151 F CB -0.907 38.174 39.000 0.134 0.000 1.009 151 F HN 0.465 nan 8.300 nan 0.000 0.485 152 S N -0.989 114.876 115.700 0.275 0.000 2.428 152 S HA -0.170 4.303 4.470 0.005 0.000 0.230 152 S C 1.890 176.589 174.600 0.164 0.000 1.014 152 S CA 1.157 59.467 58.200 0.183 0.000 0.957 152 S CB -0.490 62.784 63.200 0.123 0.000 0.784 152 S HN 0.366 nan 8.310 nan 0.000 0.499 153 D N 1.848 122.337 120.400 0.149 0.000 2.117 153 D HA 0.007 4.650 4.640 0.005 0.000 0.198 153 D C 1.759 178.150 176.300 0.152 0.000 0.982 153 D CA 1.123 55.196 54.000 0.122 0.000 0.828 153 D CB -0.394 40.457 40.800 0.084 0.000 0.967 153 D HN 0.528 nan 8.370 nan 0.000 0.464 154 I N -0.229 120.466 120.570 0.208 0.000 2.226 154 I HA -0.226 3.947 4.170 0.005 0.000 0.245 154 I C 2.488 178.782 176.117 0.295 0.000 1.100 154 I CA 0.442 61.881 61.300 0.231 0.000 1.374 154 I CB -0.199 37.965 38.000 0.273 0.000 1.057 154 I HN -0.059 nan 8.210 nan 0.000 0.413 155 V N 0.269 120.394 119.914 0.353 0.000 2.287 155 V HA -0.345 3.778 4.120 0.005 0.000 0.248 155 V C 2.680 178.900 176.094 0.211 0.000 1.053 155 V CA 2.395 64.868 62.300 0.288 0.000 1.027 155 V CB -0.688 31.239 31.823 0.174 0.000 0.646 155 V HN 0.513 nan 8.190 nan 0.000 0.447 156 S N -0.566 115.241 115.700 0.179 0.000 2.370 156 S HA -0.158 4.315 4.470 0.005 0.000 0.226 156 S C 1.893 176.617 174.600 0.206 0.000 1.033 156 S CA 1.744 60.043 58.200 0.165 0.000 1.011 156 S CB -0.326 62.958 63.200 0.140 0.000 0.852 156 S HN 0.526 nan 8.310 nan 0.000 0.457 157 L N 0.458 121.800 121.223 0.199 0.000 2.240 157 L HA 0.123 4.466 4.340 0.005 0.000 0.211 157 L C 2.107 179.148 176.870 0.285 0.000 1.106 157 L CA 0.646 55.614 54.840 0.214 0.000 0.793 157 L CB -0.271 41.811 42.059 0.039 0.000 0.927 157 L HN 0.336 nan 8.230 nan 0.000 0.446 158 L N -1.067 120.307 121.223 0.253 0.000 2.509 158 L HA -0.050 4.293 4.340 0.005 0.000 0.222 158 L C 2.405 179.430 176.870 0.259 0.000 1.123 158 L CA 0.271 55.274 54.840 0.270 0.000 0.856 158 L CB -0.174 42.037 42.059 0.253 0.000 0.985 158 L HN 0.304 nan 8.230 nan 0.000 0.456 159 Q N 0.524 120.462 119.800 0.229 0.000 2.061 159 Q HA -0.197 4.146 4.340 0.005 0.000 0.204 159 Q C -0.489 175.605 176.000 0.156 0.000 0.984 159 Q CA 1.674 57.579 55.803 0.171 0.000 0.846 159 Q CB -0.966 27.856 28.738 0.139 0.000 0.902 159 Q HN 0.418 nan 8.270 nan 0.000 0.421 160 P HA -0.099 nan 4.420 nan 0.000 0.225 160 P C 0.472 177.850 177.300 0.130 0.000 1.148 160 P CA 1.124 64.283 63.100 0.099 0.000 0.779 160 P CB 0.104 31.813 31.700 0.014 0.000 0.780 161 V N -5.844 114.202 119.914 0.220 0.000 2.988 161 V HA 0.584 4.707 4.120 0.005 0.000 0.356 161 V C 1.614 177.843 176.094 0.224 0.000 1.380 161 V CA 0.131 62.578 62.300 0.244 0.000 1.184 161 V CB -0.540 31.506 31.823 0.371 0.000 1.204 161 V HN -0.076 nan 8.190 nan 0.000 0.530 162 A N 1.588 124.511 122.820 0.172 0.000 1.986 162 A HA -0.002 4.321 4.320 0.005 0.000 0.220 162 A C 2.108 179.766 177.584 0.123 0.000 1.171 162 A CA 2.213 54.337 52.037 0.146 0.000 0.640 162 A CB -0.849 18.220 19.000 0.114 0.000 0.811 162 A HN 0.992 nan 8.150 nan 0.000 0.451 163 G N -1.664 107.203 108.800 0.111 0.000 2.985 163 G HA2 0.296 4.259 3.960 0.005 0.000 0.209 163 G HA3 0.296 4.259 3.960 0.005 0.000 0.209 163 G C 1.330 176.288 174.900 0.097 0.000 1.165 163 G CA 0.899 46.050 45.100 0.085 0.000 0.776 163 G HN 0.698 nan 8.290 nan 0.000 0.541 164 A N -0.428 122.483 122.820 0.152 0.000 1.969 164 A HA 0.077 4.400 4.320 0.005 0.000 0.218 164 A C 1.037 178.712 177.584 0.152 0.000 1.169 164 A CA 0.964 53.114 52.037 0.187 0.000 0.635 164 A CB -0.136 19.062 19.000 0.331 0.000 0.810 164 A HN 0.413 nan 8.150 nan 0.000 0.445 165 H N -1.852 117.218 119.070 -0.000 0.000 3.112 165 H HA 0.204 4.762 4.556 0.005 0.000 0.347 165 H C 0.913 176.233 175.328 -0.013 0.000 1.188 165 H CA 0.234 56.257 56.048 -0.041 0.000 1.240 165 H CB 1.454 31.137 29.762 -0.132 0.000 1.920 165 H HN 0.197 nan 8.280 nan 0.000 0.535 166 S N 2.366 117.928 115.700 -0.231 0.000 2.399 166 S HA -0.149 4.324 4.470 0.005 0.000 0.231 166 S C 2.028 176.719 174.600 0.152 0.000 1.022 166 S CA 0.973 59.150 58.200 -0.038 0.000 0.983 166 S CB -0.279 62.845 63.200 -0.127 0.000 0.803 166 S HN 0.584 nan 8.310 nan 0.000 0.480 167 A N 1.875 124.923 122.820 0.380 0.000 1.978 167 A HA 0.055 4.378 4.320 0.005 0.000 0.220 167 A C 2.177 179.893 177.584 0.221 0.000 1.170 167 A CA 1.446 53.638 52.037 0.259 0.000 0.636 167 A CB -0.779 18.296 19.000 0.126 0.000 0.810 167 A HN 0.604 nan 8.150 nan 0.000 0.448 168 I N -0.561 120.120 120.570 0.186 0.000 2.286 168 I HA -0.224 3.949 4.170 0.005 0.000 0.245 168 I C 2.955 179.200 176.117 0.214 0.000 1.104 168 I CA 0.915 62.319 61.300 0.174 0.000 1.397 168 I CB -0.307 37.771 38.000 0.131 0.000 1.072 168 I HN 0.349 nan 8.210 nan 0.000 0.417 169 A N 0.128 123.050 122.820 0.171 0.000 1.902 169 A HA -0.311 4.012 4.320 0.005 0.000 0.217 169 A C 2.177 179.841 177.584 0.134 0.000 1.181 169 A CA 2.079 54.194 52.037 0.131 0.000 0.623 169 A CB -1.002 18.055 19.000 0.094 0.000 0.818 169 A HN 0.498 nan 8.150 nan 0.000 0.443 170 H N -1.602 117.511 119.070 0.072 0.000 2.352 170 H HA -0.170 4.389 4.556 0.005 0.000 0.299 170 H C 1.647 177.005 175.328 0.049 0.000 1.097 170 H CA 2.247 58.322 56.048 0.046 0.000 1.311 170 H CB -0.360 29.432 29.762 0.051 0.000 1.377 170 H HN 0.501 nan 8.280 nan 0.000 0.504 171 F N 0.294 120.241 119.950 -0.005 0.000 2.128 171 F HA -0.084 4.446 4.527 0.004 0.000 0.295 171 F C 2.000 177.744 175.800 -0.094 0.000 1.100 171 F CA 1.139 59.091 58.000 -0.080 0.000 1.260 171 F CB -0.449 38.543 39.000 -0.013 0.000 1.009 171 F HN 0.139 nan 8.300 nan 0.000 0.476 172 L N 0.156 121.356 121.223 -0.038 0.000 2.127 172 L HA -0.273 4.070 4.340 0.005 0.000 0.211 172 L C 2.479 179.214 176.870 -0.225 0.000 1.089 172 L CA 1.527 56.290 54.840 -0.127 0.000 0.757 172 L CB -0.855 41.233 42.059 0.049 0.000 0.899 172 L HN 0.292 nan 8.230 nan 0.000 0.434 173 Q N -0.825 118.853 119.800 -0.203 0.000 2.079 173 Q HA -0.067 4.276 4.340 0.005 0.000 0.200 173 Q C 0.060 175.893 176.000 -0.278 0.000 0.974 173 Q CA 0.894 56.577 55.803 -0.201 0.000 0.840 173 Q CB 0.299 28.930 28.738 -0.178 0.000 0.898 173 Q HN 0.285 nan 8.270 nan 0.000 0.430 174 V N 1.906 121.579 119.914 -0.402 0.000 2.516 174 V HA 0.207 4.330 4.120 0.005 0.000 0.271 174 V C -2.606 173.103 176.094 -0.642 0.000 0.992 174 V CA -1.459 60.586 62.300 -0.424 0.000 0.857 174 V CB 1.496 33.114 31.823 -0.341 0.000 1.047 174 V HN 0.028 nan 8.190 nan 0.000 0.455 175 P HA 0.239 nan 4.420 nan 0.000 0.252 175 P C -0.668 176.019 177.300 -1.021 0.000 1.727 175 P CA 0.175 62.477 63.100 -1.329 0.000 1.134 175 P CB 0.015 31.153 31.700 -0.937 0.000 1.876 176 N N 0.860 119.072 118.700 -0.813 0.000 3.038 176 N HA 0.508 5.251 4.740 0.005 0.000 0.307 176 N C 0.831 176.052 175.510 -0.482 0.000 1.441 176 N CA -1.076 51.477 53.050 -0.828 0.000 0.772 176 N CB 0.088 38.322 38.487 -0.423 0.000 1.651 176 N HN -0.055 nan 8.380 nan 0.000 0.593 177 A N -0.419 122.279 122.820 -0.205 0.000 1.898 177 A HA -0.149 4.174 4.320 0.005 0.000 0.216 177 A C 1.834 179.374 177.584 -0.073 0.000 1.181 177 A CA 1.747 53.819 52.037 0.059 0.000 0.620 177 A CB -1.062 18.039 19.000 0.170 0.000 0.819 177 A HN 0.861 nan 8.150 nan 0.000 0.442 178 E N -0.125 120.022 120.200 -0.089 0.000 2.051 178 E HA -0.211 4.142 4.350 0.005 0.000 0.192 178 E C 2.188 178.723 176.600 -0.108 0.000 0.991 178 E CA 1.142 57.480 56.400 -0.105 0.000 0.799 178 E CB -0.129 29.533 29.700 -0.063 0.000 0.748 178 E HN 0.584 nan 8.360 nan 0.000 0.449 179 R N 0.034 120.512 120.500 -0.038 0.000 2.153 179 R HA -0.071 4.272 4.340 0.005 0.000 0.218 179 R C 2.524 178.900 176.300 0.126 0.000 1.072 179 R CA 0.630 56.785 56.100 0.093 0.000 0.990 179 R CB -0.304 30.038 30.300 0.071 0.000 0.889 179 R HN 0.230 nan 8.270 nan 0.000 0.452 180 L N 0.802 122.069 121.223 0.073 0.000 2.046 180 L HA -0.134 4.209 4.340 0.005 0.000 0.208 180 L C 2.364 178.994 176.870 -0.400 0.000 1.077 180 L CA 1.864 56.597 54.840 -0.179 0.000 0.747 180 L CB -0.720 41.278 42.059 -0.102 0.000 0.896 180 L HN 0.012 nan 8.230 nan 0.000 0.432 181 S N -1.081 114.184 115.700 -0.725 0.000 2.356 181 S HA -0.262 4.211 4.470 0.005 0.000 0.223 181 S C 1.965 176.266 174.600 -0.499 0.000 1.032 181 S CA 1.666 59.070 58.200 -1.326 0.000 1.005 181 S CB -0.275 62.183 63.200 -1.236 0.000 0.867 181 S HN 0.698 nan 8.310 nan 0.000 0.449 182 Q N 0.011 119.657 119.800 -0.258 0.000 2.084 182 Q HA -0.097 4.246 4.340 0.005 0.000 0.202 182 Q C 2.216 178.172 176.000 -0.074 0.000 0.978 182 Q CA 1.560 57.298 55.803 -0.109 0.000 0.844 182 Q CB -0.354 28.367 28.738 -0.028 0.000 0.898 182 Q HN 0.505 nan 8.270 nan 0.000 0.426 183 L N -0.055 121.133 121.223 -0.059 0.000 2.046 183 L HA -0.146 4.197 4.340 0.005 0.000 0.208 183 L C 1.984 178.810 176.870 -0.073 0.000 1.077 183 L CA 1.646 56.441 54.840 -0.074 0.000 0.747 183 L CB -0.665 41.322 42.059 -0.119 0.000 0.896 183 L HN 0.146 nan 8.230 nan 0.000 0.432 184 F N 0.329 120.191 119.950 -0.147 0.000 2.102 184 F HA -0.177 4.352 4.527 0.004 0.000 0.298 184 F C 2.334 178.104 175.800 -0.049 0.000 1.105 184 F CA 1.786 59.775 58.000 -0.019 0.000 1.239 184 F CB -0.637 38.487 39.000 0.207 0.000 0.991 184 F HN 0.167 nan 8.300 nan 0.000 0.474 185 A N -0.804 122.050 122.820 0.057 0.000 1.902 185 A HA -0.151 4.172 4.320 0.005 0.000 0.217 185 A C 2.347 179.840 177.584 -0.151 0.000 1.181 185 A CA 1.975 53.987 52.037 -0.040 0.000 0.623 185 A CB -1.221 17.784 19.000 0.009 0.000 0.818 185 A HN 0.423 nan 8.150 nan 0.000 0.443 186 S N -0.038 115.557 115.700 -0.175 0.000 2.356 186 S HA -0.107 4.366 4.470 0.005 0.000 0.223 186 S C 1.850 176.206 174.600 -0.407 0.000 1.032 186 S CA 1.490 59.533 58.200 -0.261 0.000 1.005 186 S CB -0.495 62.541 63.200 -0.274 0.000 0.867 186 S HN 0.504 nan 8.310 nan 0.000 0.449 187 L N 1.090 122.045 121.223 -0.446 0.000 2.012 187 L HA -0.121 4.222 4.340 0.005 0.000 0.210 187 L C 2.299 178.966 176.870 -0.339 0.000 1.073 187 L CA 1.178 55.733 54.840 -0.474 0.000 0.748 187 L CB -0.624 41.157 42.059 -0.464 0.000 0.891 187 L HN 0.279 nan 8.230 nan 0.000 0.431 188 L N -0.258 120.757 121.223 -0.347 0.000 2.131 188 L HA -0.216 4.127 4.340 0.005 0.000 0.210 188 L C 1.903 178.651 176.870 -0.203 0.000 1.092 188 L CA 1.116 55.780 54.840 -0.294 0.000 0.759 188 L CB -0.452 41.391 42.059 -0.359 0.000 0.903 188 L HN 0.351 nan 8.230 nan 0.000 0.435 189 N N -0.549 118.041 118.700 -0.184 0.000 2.336 189 N HA 0.061 4.804 4.740 0.005 0.000 0.189 189 N C 0.442 175.903 175.510 -0.082 0.000 1.113 189 N CA -0.015 52.964 53.050 -0.117 0.000 0.858 189 N CB 0.117 38.551 38.487 -0.089 0.000 0.970 189 N HN 0.103 nan 8.380 nan 0.000 0.471 190 M N 0.828 120.364 119.600 -0.108 0.000 2.251 190 M HA 0.019 4.502 4.480 0.005 0.000 0.343 190 M C -0.194 176.101 176.300 -0.007 0.000 1.245 190 M CA 0.695 55.968 55.300 -0.045 0.000 1.061 190 M CB 0.545 33.110 32.600 -0.059 0.000 1.723 190 M HN 0.084 nan 8.290 nan 0.000 0.449 191 Q N 1.606 121.418 119.800 0.021 0.000 2.397 191 Q HA 0.552 4.895 4.340 0.005 0.000 0.275 191 Q C 0.446 176.465 176.000 0.033 0.000 1.090 191 Q CA 0.035 55.853 55.803 0.025 0.000 0.809 191 Q CB 1.974 30.727 28.738 0.025 0.000 1.362 191 Q HN 0.974 nan 8.270 nan 0.000 0.431 192 G N 2.415 111.234 108.800 0.032 0.000 2.651 192 G HA2 -0.413 3.550 3.960 0.005 0.000 0.315 192 G HA3 -0.413 3.550 3.960 0.005 0.000 0.315 192 G C 0.759 175.680 174.900 0.036 0.000 1.258 192 G CA 0.883 46.002 45.100 0.032 0.000 1.002 192 G HN 0.689 nan 8.290 nan 0.000 0.551 193 E N 0.474 120.693 120.200 0.031 0.000 2.150 193 E HA -0.068 4.285 4.350 0.005 0.000 0.193 193 E C 2.323 178.948 176.600 0.041 0.000 0.985 193 E CA 0.939 57.358 56.400 0.032 0.000 0.814 193 E CB -0.117 29.597 29.700 0.023 0.000 0.752 193 E HN 0.672 nan 8.360 nan 0.000 0.466 194 E N 1.821 122.046 120.200 0.041 0.000 2.058 194 E HA -0.274 4.079 4.350 0.005 0.000 0.194 194 E C 2.097 178.752 176.600 0.092 0.000 0.997 194 E CA 1.309 57.745 56.400 0.059 0.000 0.801 194 E CB 0.042 29.782 29.700 0.066 0.000 0.746 194 E HN 0.050 nan 8.360 nan 0.000 0.450 195 K N 0.319 120.765 120.400 0.076 0.000 2.025 195 K HA -0.126 4.197 4.320 0.005 0.000 0.207 195 K C 2.419 179.080 176.600 0.102 0.000 1.049 195 K CA 1.656 57.992 56.287 0.081 0.000 0.933 195 K CB -0.183 32.351 32.500 0.056 0.000 0.714 195 K HN 0.177 nan 8.250 nan 0.000 0.438 196 S N 0.508 116.256 115.700 0.079 0.000 2.402 196 S HA -0.161 4.312 4.470 0.005 0.000 0.229 196 S C 2.099 176.749 174.600 0.084 0.000 1.021 196 S CA 0.883 59.128 58.200 0.076 0.000 0.974 196 S CB -0.282 62.950 63.200 0.053 0.000 0.800 196 S HN 0.353 nan 8.310 nan 0.000 0.484 197 R N 1.339 121.888 120.500 0.082 0.000 2.075 197 R HA 0.031 4.374 4.340 0.005 0.000 0.232 197 R C 2.518 178.894 176.300 0.128 0.000 1.126 197 R CA 1.289 57.439 56.100 0.083 0.000 0.963 197 R CB -0.802 29.534 30.300 0.061 0.000 0.858 197 R HN 0.523 nan 8.270 nan 0.000 0.435 198 A N 0.946 123.868 122.820 0.170 0.000 1.902 198 A HA -0.114 4.209 4.320 0.005 0.000 0.217 198 A C 2.164 179.982 177.584 0.390 0.000 1.181 198 A CA 1.118 53.322 52.037 0.279 0.000 0.623 198 A CB -0.475 18.657 19.000 0.220 0.000 0.818 198 A HN 0.340 nan 8.150 nan 0.000 0.443 199 L N -0.979 120.411 121.223 0.277 0.000 2.156 199 L HA -0.135 4.208 4.340 0.005 0.000 0.208 199 L C 3.044 179.969 176.870 0.092 0.000 1.095 199 L CA 0.813 55.757 54.840 0.173 0.000 0.770 199 L CB -0.499 41.637 42.059 0.128 0.000 0.914 199 L HN 0.448 nan 8.230 nan 0.000 0.439 200 A N -0.226 122.653 122.820 0.097 0.000 1.898 200 A HA -0.133 4.190 4.320 0.005 0.000 0.216 200 A C 2.329 179.954 177.584 0.067 0.000 1.181 200 A CA 1.556 53.633 52.037 0.065 0.000 0.620 200 A CB -0.704 18.331 19.000 0.058 0.000 0.819 200 A HN 0.176 nan 8.150 nan 0.000 0.442 201 V N -0.210 119.768 119.914 0.106 0.000 2.295 201 V HA -0.229 3.894 4.120 0.005 0.000 0.246 201 V C 2.501 178.650 176.094 0.092 0.000 1.049 201 V CA 1.968 64.334 62.300 0.110 0.000 1.024 201 V CB -0.772 31.149 31.823 0.164 0.000 0.648 201 V HN 0.610 nan 8.190 nan 0.000 0.447 202 L N 0.077 121.348 121.223 0.081 0.000 2.046 202 L HA -0.133 4.210 4.340 0.005 0.000 0.208 202 L C 2.309 179.169 176.870 -0.016 0.000 1.077 202 L CA 2.009 56.826 54.840 -0.038 0.000 0.747 202 L CB -0.696 41.118 42.059 -0.409 0.000 0.896 202 L HN 0.124 nan 8.230 nan 0.000 0.432 203 K N 0.106 120.498 120.400 -0.012 0.000 2.057 203 K HA 0.007 4.330 4.320 0.005 0.000 0.207 203 K C 2.151 178.747 176.600 -0.007 0.000 1.049 203 K CA 1.471 57.755 56.287 -0.004 0.000 0.931 203 K CB -0.883 31.619 32.500 0.003 0.000 0.714 203 K HN 0.474 nan 8.250 nan 0.000 0.440 204 A N 0.699 123.517 122.820 -0.004 0.000 1.902 204 A HA -0.116 4.207 4.320 0.005 0.000 0.217 204 A C 2.348 179.897 177.584 -0.058 0.000 1.181 204 A CA 2.074 54.099 52.037 -0.020 0.000 0.623 204 A CB -0.983 18.013 19.000 -0.007 0.000 0.818 204 A HN 0.294 nan 8.150 nan 0.000 0.443 205 A N -0.062 122.718 122.820 -0.066 0.000 1.908 205 A HA -0.112 4.211 4.320 0.005 0.000 0.218 205 A C 2.072 179.514 177.584 -0.237 0.000 1.181 205 A CA 1.554 53.480 52.037 -0.183 0.000 0.627 205 A CB -0.728 18.181 19.000 -0.153 0.000 0.818 205 A HN 0.498 nan 8.150 nan 0.000 0.445 206 L N -0.225 120.956 121.223 -0.070 0.000 2.351 206 L HA -0.193 4.150 4.340 0.005 0.000 0.220 206 L C 1.478 178.314 176.870 -0.057 0.000 1.127 206 L CA 0.940 55.776 54.840 -0.007 0.000 0.786 206 L CB -0.571 41.520 42.059 0.054 0.000 0.914 206 L HN 0.413 nan 8.230 nan 0.000 0.443 207 N N -1.151 117.500 118.700 -0.082 0.000 2.325 207 N HA -0.022 4.721 4.740 0.005 0.000 0.182 207 N C 1.341 176.789 175.510 -0.103 0.000 1.088 207 N CA 0.909 53.917 53.050 -0.070 0.000 0.879 207 N CB 0.478 38.936 38.487 -0.048 0.000 0.983 207 N HN 0.285 nan 8.380 nan 0.000 0.471 208 S N -1.304 114.295 115.700 -0.168 0.000 2.780 208 S HA 0.290 4.763 4.470 0.005 0.000 0.248 208 S C 0.232 174.660 174.600 -0.287 0.000 1.036 208 S CA -0.510 57.580 58.200 -0.182 0.000 1.061 208 S CB 0.907 64.016 63.200 -0.152 0.000 1.037 208 S HN -0.104 nan 8.310 nan 0.000 0.584 209 Q N 1.566 121.117 119.800 -0.416 0.000 2.345 209 Q HA 0.574 4.917 4.340 0.005 0.000 0.268 209 Q C -0.882 174.930 176.000 -0.314 0.000 1.054 209 Q CA -0.406 55.016 55.803 -0.636 0.000 0.835 209 Q CB 1.695 29.393 28.738 -1.734 0.000 1.339 209 Q HN 0.283 nan 8.270 nan 0.000 0.447 210 Q N -0.021 119.687 119.800 -0.154 0.000 2.387 210 Q HA 0.746 5.089 4.340 0.005 0.000 0.273 210 Q C 0.348 176.460 176.000 0.187 0.000 1.089 210 Q CA -0.325 55.496 55.803 0.031 0.000 0.824 210 Q CB 1.996 30.742 28.738 0.015 0.000 1.367 210 Q HN 0.824 nan 8.270 nan 0.000 0.443 211 G N 1.504 110.409 108.800 0.174 0.000 2.693 211 G HA2 -0.183 3.780 3.960 0.005 0.000 0.226 211 G HA3 -0.183 3.780 3.960 0.005 0.000 0.226 211 G C -0.778 174.254 174.900 0.221 0.000 1.354 211 G CA -0.627 44.575 45.100 0.169 0.000 0.873 211 G HN 0.491 nan 8.290 nan 0.000 0.562 212 E N 1.230 121.502 120.200 0.121 0.000 2.343 212 E HA 0.350 4.703 4.350 0.005 0.000 0.269 212 E C -1.209 175.355 176.600 -0.060 0.000 1.047 212 E CA -1.019 55.394 56.400 0.022 0.000 0.874 212 E CB 1.338 31.036 29.700 -0.004 0.000 1.033 212 E HN 0.372 nan 8.360 nan 0.000 0.409 213 P HA 0.063 nan 4.420 nan 0.000 0.262 213 P C 0.561 177.661 177.300 -0.333 0.000 1.304 213 P CA 0.128 63.039 63.100 -0.314 0.000 0.859 213 P CB 0.035 31.512 31.700 -0.370 0.000 1.310 214 W N 0.953 122.252 121.300 -0.002 0.000 2.342 214 W HA -0.154 4.510 4.660 0.006 0.000 0.297 214 W C 2.559 179.071 176.519 -0.012 0.000 1.213 214 W CA 0.932 58.269 57.345 -0.012 0.000 1.251 214 W CB -1.283 28.172 29.460 -0.008 0.000 1.136 214 W HN 0.055 nan 8.180 nan 0.000 0.526 215 Q N 0.459 120.361 119.800 0.169 0.000 2.084 215 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 215 Q C 1.988 178.018 176.000 0.049 0.000 0.978 215 Q CA 2.727 58.590 55.803 0.100 0.000 0.844 215 Q CB -0.840 27.944 28.738 0.078 0.000 0.898 215 Q HN 0.158 nan 8.270 nan 0.000 0.426 216 T N 0.857 115.414 114.554 0.005 0.000 2.746 216 T HA -0.104 4.249 4.350 0.005 0.000 0.267 216 T C 1.743 176.436 174.700 -0.011 0.000 1.039 216 T CA 1.503 63.592 62.100 -0.020 0.000 1.142 216 T CB -0.292 68.538 68.868 -0.064 0.000 0.866 216 T HN 0.291 nan 8.240 nan 0.000 0.444 217 I N 0.630 121.184 120.570 -0.027 0.000 2.208 217 I HA -0.227 3.946 4.170 0.005 0.000 0.245 217 I C 2.839 178.975 176.117 0.031 0.000 1.097 217 I CA 1.420 62.708 61.300 -0.019 0.000 1.363 217 I CB -0.390 37.588 38.000 -0.038 0.000 1.051 217 I HN 0.157 nan 8.210 nan 0.000 0.413 218 R N 0.240 120.775 120.500 0.059 0.000 2.073 218 R HA -0.132 4.211 4.340 0.005 0.000 0.234 218 R C 2.367 178.710 176.300 0.071 0.000 1.134 218 R CA 1.407 57.544 56.100 0.063 0.000 0.952 218 R CB -0.512 29.829 30.300 0.068 0.000 0.850 218 R HN 0.218 nan 8.270 nan 0.000 0.433 219 V N 1.555 121.514 119.914 0.076 0.000 2.255 219 V HA -0.270 3.853 4.120 0.005 0.000 0.247 219 V C 2.295 178.500 176.094 0.185 0.000 1.051 219 V CA 1.880 64.248 62.300 0.113 0.000 1.018 219 V CB -0.386 31.485 31.823 0.080 0.000 0.641 219 V HN 0.296 nan 8.190 nan 0.000 0.445 220 I N 1.040 121.693 120.570 0.139 0.000 2.264 220 I HA -0.242 3.931 4.170 0.005 0.000 0.248 220 I C 2.619 178.895 176.117 0.265 0.000 1.111 220 I CA 1.819 63.243 61.300 0.207 0.000 1.382 220 I CB -0.517 37.542 38.000 0.099 0.000 1.060 220 I HN 0.503 nan 8.210 nan 0.000 0.418 221 S N 0.363 116.152 115.700 0.150 0.000 2.442 221 S HA -0.173 4.300 4.470 0.005 0.000 0.236 221 S C 1.632 176.274 174.600 0.070 0.000 1.007 221 S CA 0.963 59.227 58.200 0.107 0.000 0.965 221 S CB -0.475 62.755 63.200 0.050 0.000 0.773 221 S HN 0.521 nan 8.310 nan 0.000 0.504 222 E N -0.091 120.144 120.200 0.059 0.000 2.208 222 E HA -0.082 4.271 4.350 0.005 0.000 0.193 222 E C 1.121 177.537 176.600 -0.306 0.000 0.988 222 E CA 1.131 57.454 56.400 -0.128 0.000 0.828 222 E CB -0.205 29.380 29.700 -0.192 0.000 0.763 222 E HN 0.811 nan 8.360 nan 0.000 0.478 223 Y N -1.697 118.548 120.300 -0.092 0.000 2.524 223 Y HA 0.077 4.630 4.550 0.004 0.000 0.270 223 Y C 0.381 175.963 175.900 -0.530 0.000 1.094 223 Y CA 0.142 58.052 58.100 -0.317 0.000 1.276 223 Y CB 0.664 38.891 38.460 -0.389 0.000 1.130 223 Y HN -0.056 nan 8.280 nan 0.000 0.536 224 Y N 0.566 120.943 120.300 0.127 0.000 2.470 224 Y HA 0.314 4.866 4.550 0.004 0.000 0.352 224 Y C -2.043 173.874 175.900 0.030 0.000 0.967 224 Y CA -2.757 55.380 58.100 0.062 0.000 1.121 224 Y CB 0.479 38.964 38.460 0.042 0.000 1.149 224 Y HN -0.051 nan 8.280 nan 0.000 0.641 225 P HA -0.109 nan 4.420 nan 0.000 0.226 225 P C 0.607 177.946 177.300 0.066 0.000 1.153 225 P CA 1.388 64.524 63.100 0.061 0.000 0.777 225 P CB 0.656 32.365 31.700 0.015 0.000 0.794 226 D N -0.421 120.030 120.400 0.085 0.000 2.593 226 D HA 0.076 4.719 4.640 0.005 0.000 0.241 226 D C -0.589 175.763 176.300 0.086 0.000 1.257 226 D CA -0.202 53.842 54.000 0.075 0.000 0.828 226 D CB -0.348 40.488 40.800 0.060 0.000 1.049 226 D HN -0.060 nan 8.370 nan 0.000 0.490 227 D N -0.586 119.874 120.400 0.100 0.000 2.278 227 D HA 0.144 4.787 4.640 0.005 0.000 0.245 227 D C 0.596 176.932 176.300 0.061 0.000 1.052 227 D CA -0.294 53.749 54.000 0.072 0.000 0.834 227 D CB 1.927 42.774 40.800 0.079 0.000 1.194 227 D HN -0.155 nan 8.370 nan 0.000 0.481 228 S N 1.788 117.511 115.700 0.039 0.000 2.507 228 S HA -0.050 4.423 4.470 0.005 0.000 0.235 228 S C 1.776 176.422 174.600 0.077 0.000 0.988 228 S CA 0.593 58.843 58.200 0.083 0.000 0.944 228 S CB 0.153 63.332 63.200 -0.035 0.000 0.762 228 S HN 0.689 nan 8.310 nan 0.000 0.526 229 G N 1.166 109.948 108.800 -0.030 0.000 2.679 229 G HA2 0.003 3.966 3.960 0.005 0.000 0.212 229 G HA3 0.003 3.966 3.960 0.005 0.000 0.212 229 G C 1.079 175.953 174.900 -0.043 0.000 1.137 229 G CA 0.039 45.090 45.100 -0.082 0.000 0.787 229 G HN 0.460 nan 8.290 nan 0.000 0.534 230 L N -0.867 120.353 121.223 -0.005 0.000 2.275 230 L HA 0.056 4.399 4.340 0.005 0.000 0.215 230 L C 2.169 178.950 176.870 -0.149 0.000 1.119 230 L CA 0.528 55.320 54.840 -0.080 0.000 0.790 230 L CB -0.293 41.699 42.059 -0.113 0.000 0.919 230 L HN 0.170 nan 8.230 nan 0.000 0.443 231 F N -0.153 119.767 119.950 -0.051 0.000 2.558 231 F HA -0.128 4.402 4.527 0.006 0.000 0.298 231 F C 2.769 178.531 175.800 -0.064 0.000 1.119 231 F CA 0.991 58.964 58.000 -0.045 0.000 1.451 231 F CB -0.354 38.621 39.000 -0.042 0.000 1.091 231 F HN 0.136 nan 8.300 nan 0.000 0.563 232 S N 0.262 116.006 115.700 0.072 0.000 2.382 232 S HA -0.114 4.359 4.470 0.005 0.000 0.228 232 S C -0.672 173.916 174.600 -0.021 0.000 1.027 232 S CA 0.776 58.997 58.200 0.034 0.000 0.991 232 S CB -1.736 61.451 63.200 -0.022 0.000 0.823 232 S HN 0.168 nan 8.310 nan 0.000 0.469 233 P HA 0.109 nan 4.420 nan 0.000 0.234 233 P C 1.030 178.236 177.300 -0.156 0.000 1.167 233 P CA 0.639 63.660 63.100 -0.130 0.000 0.763 233 P CB -0.188 31.407 31.700 -0.175 0.000 0.835 234 L N -2.121 119.028 121.223 -0.123 0.000 2.341 234 L HA 0.033 4.376 4.340 0.005 0.000 0.214 234 L C 1.984 178.858 176.870 0.007 0.000 1.115 234 L CA 0.805 55.581 54.840 -0.107 0.000 0.820 234 L CB -0.462 41.568 42.059 -0.049 0.000 0.944 234 L HN -0.002 nan 8.230 nan 0.000 0.452 235 L N -0.827 120.432 121.223 0.060 0.000 2.425 235 L HA 0.183 4.526 4.340 0.005 0.000 0.215 235 L C 0.648 177.607 176.870 0.148 0.000 1.065 235 L CA 0.166 55.102 54.840 0.160 0.000 0.842 235 L CB 0.169 42.403 42.059 0.292 0.000 1.033 235 L HN 0.090 nan 8.230 nan 0.000 0.474 236 L N 0.356 121.587 121.223 0.012 0.000 2.331 236 L HA 0.337 4.680 4.340 0.005 0.000 0.275 236 L C -0.249 176.585 176.870 -0.061 0.000 1.022 236 L CA -0.809 53.980 54.840 -0.085 0.000 0.812 236 L CB 1.087 43.044 42.059 -0.170 0.000 1.257 236 L HN 0.068 nan 8.230 nan 0.000 0.435 237 N N 1.632 120.299 118.700 -0.055 0.000 2.440 237 N HA 0.046 4.789 4.740 0.005 0.000 0.265 237 N C -0.557 174.927 175.510 -0.043 0.000 1.239 237 N CA 0.026 53.055 53.050 -0.035 0.000 0.909 237 N CB 1.247 39.724 38.487 -0.015 0.000 1.066 237 N HN 0.209 nan 8.380 nan 0.000 0.474 238 V N 3.257 123.141 119.914 -0.049 0.000 2.432 238 V HA 0.190 4.313 4.120 0.005 0.000 0.271 238 V C 0.570 176.650 176.094 -0.023 0.000 1.046 238 V CA -0.601 61.669 62.300 -0.050 0.000 0.945 238 V CB 1.158 32.938 31.823 -0.072 0.000 0.992 238 V HN 0.421 nan 8.190 nan 0.000 0.471 239 V N 2.724 122.633 119.914 -0.009 0.000 2.604 239 V HA 0.708 4.831 4.120 0.005 0.000 0.305 239 V C -0.444 175.658 176.094 0.012 0.000 1.043 239 V CA -0.938 61.372 62.300 0.016 0.000 0.888 239 V CB 2.024 33.876 31.823 0.048 0.000 0.995 239 V HN 0.660 nan 8.190 nan 0.000 0.429 240 K N 5.004 125.416 120.400 0.019 0.000 2.414 240 K HA 0.506 4.829 4.320 0.005 0.000 0.251 240 K C -0.799 175.829 176.600 0.046 0.000 1.037 240 K CA -0.480 55.819 56.287 0.021 0.000 0.980 240 K CB 1.143 33.649 32.500 0.010 0.000 1.280 240 K HN 0.870 nan 8.250 nan 0.000 0.451 241 L N 3.814 125.087 121.223 0.083 0.000 2.410 241 L HA 0.109 4.452 4.340 0.005 0.000 0.273 241 L C 0.815 177.705 176.870 0.033 0.000 1.144 241 L CA -0.143 54.736 54.840 0.065 0.000 0.863 241 L CB 0.139 42.246 42.059 0.079 0.000 1.140 241 L HN 0.369 nan 8.230 nan 0.000 0.463 242 N N 4.345 123.049 118.700 0.008 0.000 2.482 242 N HA 0.209 4.952 4.740 0.005 0.000 0.260 242 N C -2.332 173.140 175.510 -0.064 0.000 1.236 242 N CA -1.297 51.747 53.050 -0.009 0.000 0.938 242 N CB 0.417 38.907 38.487 0.004 0.000 1.128 242 N HN 0.273 nan 8.380 nan 0.000 0.448 243 P HA 0.013 nan 4.420 nan 0.000 0.262 243 P C 0.848 178.043 177.300 -0.175 0.000 1.182 243 P CA 0.838 63.858 63.100 -0.134 0.000 0.761 243 P CB 0.242 31.916 31.700 -0.043 0.000 0.795 244 G N 1.817 110.346 108.800 -0.452 0.000 2.217 244 G HA2 -0.218 3.745 3.960 0.005 0.000 0.246 244 G HA3 -0.218 3.745 3.960 0.005 0.000 0.246 244 G C 0.012 174.813 174.900 -0.166 0.000 0.990 244 G CA -0.291 44.619 45.100 -0.318 0.000 0.627 244 G HN 0.548 nan 8.290 nan 0.000 0.522 245 E N 0.479 120.552 120.200 -0.211 0.000 2.319 245 E HA 0.673 5.026 4.350 0.005 0.000 0.268 245 E C 0.287 176.830 176.600 -0.095 0.000 1.050 245 E CA 0.139 56.528 56.400 -0.019 0.000 0.878 245 E CB 1.578 31.283 29.700 0.008 0.000 1.066 245 E HN 0.813 nan 8.360 nan 0.000 0.406 246 A N 2.565 125.457 122.820 0.120 0.000 2.515 246 A HA 0.742 5.065 4.320 0.005 0.000 0.296 246 A C -1.035 176.625 177.584 0.127 0.000 1.094 246 A CA -0.710 51.369 52.037 0.070 0.000 0.718 246 A CB 1.383 20.418 19.000 0.058 0.000 1.307 246 A HN 0.555 nan 8.150 nan 0.000 0.408 247 M N 1.014 120.660 119.600 0.077 0.000 2.457 247 M HA 0.435 4.918 4.480 0.005 0.000 0.300 247 M C -1.524 174.843 176.300 0.112 0.000 1.141 247 M CA -0.257 55.116 55.300 0.122 0.000 0.901 247 M CB 2.312 34.975 32.600 0.104 0.000 1.687 247 M HN 0.714 nan 8.290 nan 0.000 0.449 248 F N 2.920 122.831 119.950 -0.065 0.000 2.404 248 F HA 0.572 5.102 4.527 0.005 0.000 0.339 248 F C -1.123 174.492 175.800 -0.309 0.000 1.105 248 F CA -0.591 57.263 58.000 -0.243 0.000 1.087 248 F CB 0.782 39.544 39.000 -0.397 0.000 1.143 248 F HN 0.387 nan 8.300 nan 0.000 0.491 249 L N 7.518 128.250 121.223 -0.819 0.000 2.283 249 L HA 0.327 4.670 4.340 0.005 0.000 0.281 249 L C -0.656 175.856 176.870 -0.595 0.000 1.033 249 L CA -0.408 54.079 54.840 -0.589 0.000 0.848 249 L CB 0.064 41.747 42.059 -0.626 0.000 1.226 249 L HN 0.457 nan 8.230 nan 0.000 0.429 250 F N 1.546 121.364 119.950 -0.219 0.000 2.440 250 F HA 0.423 4.953 4.527 0.005 0.000 0.323 250 F C 1.244 177.014 175.800 -0.050 0.000 1.192 250 F CA -0.088 57.868 58.000 -0.073 0.000 1.252 250 F CB 0.627 39.639 39.000 0.020 0.000 1.214 250 F HN 0.471 nan 8.300 nan 0.000 0.578 251 A N 0.892 123.745 122.820 0.055 0.000 2.448 251 A HA 0.185 4.508 4.320 0.005 0.000 0.239 251 A C 0.607 178.155 177.584 -0.060 0.000 1.080 251 A CA -0.041 51.875 52.037 -0.202 0.000 0.779 251 A CB -0.361 18.196 19.000 -0.739 0.000 1.026 251 A HN 0.934 nan 8.150 nan 0.000 0.499 252 E N -1.290 118.874 120.200 -0.060 0.000 2.722 252 E HA -0.169 4.184 4.350 0.005 0.000 0.265 252 E C -0.573 175.949 176.600 -0.131 0.000 1.081 252 E CA 1.085 57.429 56.400 -0.092 0.000 0.781 252 E CB -2.251 27.392 29.700 -0.094 0.000 1.372 252 E HN 0.606 nan 8.360 nan 0.000 0.423 253 T N 0.892 115.388 114.554 -0.096 0.000 2.965 253 T HA 0.361 4.715 4.350 0.005 0.000 0.306 253 T C -2.679 171.949 174.700 -0.120 0.000 0.991 253 T CA -1.312 60.710 62.100 -0.130 0.000 1.001 253 T CB 1.929 70.781 68.868 -0.027 0.000 0.984 253 T HN -0.177 nan 8.240 nan 0.000 0.446 254 P HA 0.161 nan 4.420 nan 0.000 0.267 254 P C -0.518 176.664 177.300 -0.197 0.000 1.205 254 P CA 0.034 62.940 63.100 -0.323 0.000 0.765 254 P CB 0.268 31.682 31.700 -0.476 0.000 0.828 255 H N 1.017 119.908 119.070 -0.298 0.000 3.037 255 H HA 0.851 5.410 4.556 0.005 0.000 0.355 255 H C -1.825 173.320 175.328 -0.305 0.000 1.263 255 H CA -1.436 54.460 56.048 -0.254 0.000 1.129 255 H CB 1.426 31.067 29.762 -0.203 0.000 1.861 255 H HN 0.443 nan 8.280 nan 0.000 0.546 256 A N 1.644 124.332 122.820 -0.220 0.000 2.547 256 A HA 0.508 4.831 4.320 0.005 0.000 0.297 256 A C -2.128 175.384 177.584 -0.119 0.000 1.056 256 A CA -0.815 51.028 52.037 -0.322 0.000 0.688 256 A CB 1.469 20.295 19.000 -0.291 0.000 1.282 256 A HN 0.450 nan 8.150 nan 0.000 0.400 257 Y N 2.237 122.447 120.300 -0.150 0.000 2.327 257 Y HA 0.480 5.033 4.550 0.005 0.000 0.336 257 Y C 0.991 176.692 175.900 -0.333 0.000 1.035 257 Y CA -0.948 57.024 58.100 -0.214 0.000 1.165 257 Y CB 0.970 39.413 38.460 -0.029 0.000 1.181 257 Y HN 0.558 nan 8.280 nan 0.000 0.494 258 L N 1.064 122.122 121.223 -0.275 0.000 2.500 258 L HA 0.277 4.620 4.340 0.005 0.000 0.219 258 L C 0.338 177.050 176.870 -0.263 0.000 1.057 258 L CA 0.320 55.014 54.840 -0.245 0.000 0.854 258 L CB 0.594 42.533 42.059 -0.200 0.000 1.078 258 L HN 0.539 nan 8.230 nan 0.000 0.480 259 Q N -0.596 118.968 119.800 -0.393 0.000 2.503 259 Q HA 0.485 4.828 4.340 0.005 0.000 0.268 259 Q C -1.100 174.709 176.000 -0.319 0.000 0.982 259 Q CA 0.136 55.784 55.803 -0.259 0.000 0.907 259 Q CB 2.372 31.018 28.738 -0.153 0.000 1.467 259 Q HN 0.142 nan 8.270 nan 0.000 0.394 260 G N 0.274 109.052 108.800 -0.037 0.000 2.353 260 G HA2 0.109 4.072 3.960 0.005 0.000 0.615 260 G HA3 0.109 4.072 3.960 0.005 0.000 0.615 260 G C -1.820 173.296 174.900 0.360 0.000 1.280 260 G CA -0.389 44.816 45.100 0.176 0.000 1.000 260 G HN 0.684 nan 8.290 nan 0.000 0.516 261 V N 0.337 120.436 119.914 0.307 0.000 2.495 261 V HA 0.892 5.015 4.120 0.005 0.000 0.298 261 V C 0.641 176.720 176.094 -0.025 0.000 1.031 261 V CA 0.243 62.644 62.300 0.168 0.000 0.871 261 V CB 0.995 32.881 31.823 0.106 0.000 0.988 261 V HN 2.227 nan 8.190 nan 0.000 0.432 262 A N 4.464 127.167 122.820 -0.195 0.000 2.572 262 A HA 0.867 5.190 4.320 0.005 0.000 0.295 262 A C -1.200 176.226 177.584 -0.263 0.000 1.072 262 A CA -0.679 51.090 52.037 -0.447 0.000 0.691 262 A CB 1.383 19.651 19.000 -1.220 0.000 1.291 262 A HN 0.739 nan 8.150 nan 0.000 0.404 263 L N 1.055 122.179 121.223 -0.166 0.000 2.371 263 L HA 0.528 4.871 4.340 0.005 0.000 0.272 263 L C 0.453 177.164 176.870 -0.265 0.000 1.124 263 L CA -0.063 54.659 54.840 -0.197 0.000 0.816 263 L CB 1.130 43.162 42.059 -0.045 0.000 1.129 263 L HN 0.850 nan 8.230 nan 0.000 0.448 264 E N 1.923 121.981 120.200 -0.236 0.000 2.256 264 E HA 0.530 4.883 4.350 0.005 0.000 0.268 264 E C -1.765 174.715 176.600 -0.200 0.000 0.877 264 E CA -0.657 55.606 56.400 -0.228 0.000 0.757 264 E CB 2.419 32.034 29.700 -0.143 0.000 1.183 264 E HN 0.288 nan 8.360 nan 0.000 0.418 265 V N 5.656 125.357 119.914 -0.356 0.000 2.495 265 V HA 0.574 4.697 4.120 0.005 0.000 0.298 265 V C 0.153 175.838 176.094 -0.681 0.000 1.031 265 V CA -0.482 61.465 62.300 -0.588 0.000 0.871 265 V CB 1.117 32.401 31.823 -0.898 0.000 0.988 265 V HN 0.786 nan 8.190 nan 0.000 0.432 266 M N 3.354 122.566 119.600 -0.647 0.000 3.213 266 M HA 0.965 5.448 4.480 0.005 0.000 0.278 266 M C -0.645 175.556 176.300 -0.165 0.000 1.332 266 M CA -0.819 54.291 55.300 -0.317 0.000 0.810 266 M CB 1.887 34.366 32.600 -0.201 0.000 1.676 266 M HN 0.542 nan 8.290 nan 0.000 0.463 267 A N 0.456 123.271 122.820 -0.009 0.000 2.272 267 A HA 0.472 4.795 4.320 0.005 0.000 0.275 267 A C 0.068 177.615 177.584 -0.062 0.000 1.096 267 A CA -0.345 51.686 52.037 -0.010 0.000 0.822 267 A CB -0.070 18.920 19.000 -0.018 0.000 1.088 267 A HN 0.995 nan 8.150 nan 0.000 0.495 268 N N -0.525 118.145 118.700 -0.049 0.000 2.270 268 N HA -0.002 4.741 4.740 0.005 0.000 0.181 268 N C -0.257 175.290 175.510 0.062 0.000 1.016 268 N CA 1.267 54.320 53.050 0.005 0.000 0.870 268 N CB 0.103 38.542 38.487 -0.079 0.000 0.979 268 N HN 0.405 nan 8.380 nan 0.000 0.431 269 S N 0.450 116.156 115.700 0.008 0.000 2.552 269 S HA 0.281 4.754 4.470 0.005 0.000 0.314 269 S C -1.168 173.433 174.600 0.002 0.000 1.099 269 S CA -0.969 57.255 58.200 0.040 0.000 1.070 269 S CB 1.304 64.519 63.200 0.024 0.000 0.998 269 S HN 0.251 nan 8.310 nan 0.000 0.474 270 D N 1.757 122.168 120.400 0.019 0.000 2.614 270 D HA 0.381 5.024 4.640 0.005 0.000 0.264 270 D C -1.029 175.284 176.300 0.022 0.000 1.092 270 D CA -0.921 53.062 54.000 -0.029 0.000 1.071 270 D CB 0.507 41.234 40.800 -0.122 0.000 1.443 270 D HN 0.436 nan 8.370 nan 0.000 0.528 271 N N -0.980 117.727 118.700 0.012 0.000 2.342 271 N HA 0.585 5.328 4.740 0.005 0.000 0.293 271 N C -1.272 174.261 175.510 0.038 0.000 1.026 271 N CA -0.832 52.206 53.050 -0.020 0.000 0.857 271 N CB 2.777 41.260 38.487 -0.005 0.000 1.256 271 N HN 0.162 nan 8.380 nan 0.000 0.484 272 V N 2.793 122.653 119.914 -0.091 0.000 2.569 272 V HA 0.386 4.509 4.120 0.005 0.000 0.301 272 V C -0.677 175.312 176.094 -0.174 0.000 1.044 272 V CA -0.657 61.610 62.300 -0.054 0.000 0.874 272 V CB 1.552 33.366 31.823 -0.015 0.000 1.002 272 V HN 0.525 nan 8.190 nan 0.000 0.424 273 L N 4.764 125.882 121.223 -0.176 0.000 2.334 273 L HA 0.662 5.005 4.340 0.005 0.000 0.276 273 L C 0.173 176.950 176.870 -0.155 0.000 1.014 273 L CA -0.702 54.052 54.840 -0.143 0.000 0.815 273 L CB 2.002 44.004 42.059 -0.095 0.000 1.268 273 L HN 0.520 nan 8.230 nan 0.000 0.428 274 R N 1.317 121.740 120.500 -0.128 0.000 2.486 274 R HA 0.620 4.963 4.340 0.005 0.000 0.286 274 R C 0.066 176.289 176.300 -0.128 0.000 0.999 274 R CA -0.260 55.747 56.100 -0.154 0.000 0.993 274 R CB 1.569 31.787 30.300 -0.136 0.000 1.084 274 R HN 0.787 nan 8.270 nan 0.000 0.487 275 A N 1.265 123.996 122.820 -0.147 0.000 2.605 275 A HA 0.495 4.818 4.320 0.005 0.000 0.292 275 A C 0.132 177.605 177.584 -0.186 0.000 1.055 275 A CA 0.181 52.161 52.037 -0.095 0.000 0.969 275 A CB 0.614 19.671 19.000 0.095 0.000 1.236 275 A HN 0.888 nan 8.150 nan 0.000 0.534 276 G N -1.151 107.521 108.800 -0.213 0.000 2.347 276 G HA2 0.360 4.323 3.960 0.005 0.000 0.477 276 G HA3 0.360 4.323 3.960 0.005 0.000 0.477 276 G C -0.144 174.567 174.900 -0.314 0.000 1.349 276 G CA -0.475 44.482 45.100 -0.238 0.000 1.000 276 G HN 1.080 nan 8.290 nan 0.000 0.605 277 L N -0.742 120.241 121.223 -0.400 0.000 3.601 277 L HA -0.135 4.208 4.340 0.005 0.000 0.469 277 L C 0.301 176.822 176.870 -0.581 0.000 1.294 277 L CA 1.167 55.511 54.840 -0.827 0.000 0.829 277 L CB -1.846 39.653 42.059 -0.933 0.000 1.628 277 L HN 1.472 nan 8.230 nan 0.000 0.868 278 T N -1.333 113.100 114.554 -0.202 0.000 2.957 278 T HA 0.560 4.913 4.350 0.005 0.000 0.336 278 T C -2.011 172.727 174.700 0.064 0.000 1.462 278 T CA -0.414 61.681 62.100 -0.008 0.000 1.073 278 T CB 2.085 70.908 68.868 -0.075 0.000 1.319 278 T HN 0.078 nan 8.240 nan 0.000 0.485 279 P HA 0.244 nan 4.420 nan 0.000 0.255 279 P C -0.081 177.261 177.300 0.071 0.000 1.248 279 P CA -0.089 63.065 63.100 0.090 0.000 0.807 279 P CB 0.262 32.019 31.700 0.095 0.000 1.150 280 K N 0.331 120.765 120.400 0.056 0.000 2.202 280 K HA 0.105 4.428 4.320 0.005 0.000 0.264 280 K C -0.066 176.585 176.600 0.085 0.000 1.010 280 K CA -0.627 55.704 56.287 0.073 0.000 0.940 280 K CB 0.344 32.875 32.500 0.051 0.000 0.983 280 K HN -0.009 nan 8.250 nan 0.000 0.475 281 Y N 2.396 122.697 120.300 0.002 0.000 2.425 281 Y HA 0.163 4.716 4.550 0.005 0.000 0.331 281 Y C -0.395 175.501 175.900 -0.005 0.000 1.157 281 Y CA -0.054 58.046 58.100 -0.001 0.000 1.372 281 Y CB 0.376 38.840 38.460 0.007 0.000 1.253 281 Y HN 0.356 nan 8.280 nan 0.000 0.536 282 I N 6.230 126.393 120.570 -0.679 0.000 2.378 282 I HA 0.129 4.302 4.170 0.005 0.000 0.291 282 I C -0.623 175.039 176.117 -0.758 0.000 0.992 282 I CA -0.823 60.171 61.300 -0.510 0.000 1.154 282 I CB 1.296 39.114 38.000 -0.304 0.000 1.315 282 I HN 0.603 nan 8.210 nan 0.000 0.448 283 D N 7.146 127.354 120.400 -0.320 0.000 2.402 283 D HA 0.175 4.818 4.640 0.005 0.000 0.235 283 D C 0.984 177.245 176.300 -0.065 0.000 1.226 283 D CA 0.181 54.117 54.000 -0.107 0.000 0.918 283 D CB 0.744 41.610 40.800 0.111 0.000 1.043 283 D HN 0.436 nan 8.370 nan 0.000 0.506 284 I N 4.621 125.135 120.570 -0.093 0.000 2.315 284 I HA -0.139 4.034 4.170 0.005 0.000 0.248 284 I C -0.718 175.429 176.117 0.049 0.000 1.117 284 I CA 0.508 61.789 61.300 -0.030 0.000 1.404 284 I CB -0.835 37.128 38.000 -0.061 0.000 1.071 284 I HN 0.334 nan 8.210 nan 0.000 0.419 285 P HA -0.212 nan 4.420 nan 0.000 0.215 285 P C 1.474 178.832 177.300 0.097 0.000 1.153 285 P CA 1.443 64.587 63.100 0.075 0.000 0.853 285 P CB 0.022 31.762 31.700 0.066 0.000 0.788 286 E N -0.522 119.736 120.200 0.097 0.000 2.051 286 E HA -0.195 4.158 4.350 0.005 0.000 0.192 286 E C 1.918 178.594 176.600 0.126 0.000 0.991 286 E CA 0.800 57.271 56.400 0.118 0.000 0.799 286 E CB -0.762 29.020 29.700 0.136 0.000 0.748 286 E HN -0.057 nan 8.360 nan 0.000 0.449 287 L N 0.727 122.017 121.223 0.111 0.000 1.990 287 L HA -0.200 4.143 4.340 0.005 0.000 0.213 287 L C 2.370 179.346 176.870 0.178 0.000 1.072 287 L CA 1.746 56.661 54.840 0.126 0.000 0.755 287 L CB -0.746 41.393 42.059 0.133 0.000 0.889 287 L HN 0.136 nan 8.230 nan 0.000 0.432 288 V N 0.075 120.132 119.914 0.238 0.000 2.407 288 V HA -0.276 3.847 4.120 0.005 0.000 0.248 288 V C 2.727 178.980 176.094 0.265 0.000 1.055 288 V CA 1.574 64.080 62.300 0.343 0.000 1.049 288 V CB -1.266 30.738 31.823 0.301 0.000 0.662 288 V HN 0.648 nan 8.190 nan 0.000 0.455 289 A N -0.329 122.594 122.820 0.173 0.000 2.121 289 A HA -0.118 4.205 4.320 0.005 0.000 0.218 289 A C 1.730 179.378 177.584 0.106 0.000 1.154 289 A CA 1.373 53.490 52.037 0.133 0.000 0.679 289 A CB -0.365 18.700 19.000 0.108 0.000 0.795 289 A HN 0.608 nan 8.150 nan 0.000 0.458 290 N N -0.465 118.289 118.700 0.091 0.000 2.234 290 N HA 0.208 4.951 4.740 0.005 0.000 0.227 290 N C -0.841 174.645 175.510 -0.040 0.000 1.151 290 N CA 0.226 53.306 53.050 0.049 0.000 0.865 290 N CB 1.273 39.812 38.487 0.087 0.000 1.066 290 N HN 0.169 nan 8.380 nan 0.000 0.515 291 V N 0.979 120.826 119.914 -0.111 0.000 2.628 291 V HA 0.292 4.415 4.120 0.005 0.000 0.306 291 V C 0.071 175.893 176.094 -0.453 0.000 1.045 291 V CA -0.859 61.213 62.300 -0.379 0.000 0.905 291 V CB 2.829 34.199 31.823 -0.755 0.000 0.997 291 V HN -0.069 nan 8.190 nan 0.000 0.436 292 K N 3.286 123.448 120.400 -0.398 0.000 2.316 292 K HA 0.444 4.767 4.320 0.005 0.000 0.267 292 K C -1.038 175.400 176.600 -0.269 0.000 1.025 292 K CA -0.469 55.679 56.287 -0.231 0.000 0.896 292 K CB 0.500 32.939 32.500 -0.102 0.000 1.124 292 K HN 0.517 nan 8.250 nan 0.000 0.451 293 F N 2.363 122.279 119.950 -0.057 0.000 2.669 293 F HA 0.125 4.655 4.527 0.004 0.000 0.353 293 F C -0.012 175.700 175.800 -0.146 0.000 1.192 293 F CA -0.262 57.574 58.000 -0.273 0.000 1.317 293 F CB 0.422 39.224 39.000 -0.329 0.000 1.652 293 F HN 0.243 nan 8.300 nan 0.000 0.608 294 E N 0.646 120.858 120.200 0.021 0.000 2.222 294 E HA 0.364 4.717 4.350 0.005 0.000 0.267 294 E C -2.399 174.156 176.600 -0.075 0.000 0.884 294 E CA -2.177 54.211 56.400 -0.021 0.000 0.764 294 E CB 2.038 31.730 29.700 -0.013 0.000 1.169 294 E HN 0.080 nan 8.360 nan 0.000 0.413 295 P HA 0.304 nan 4.420 nan 0.000 0.272 295 P C -0.759 176.470 177.300 -0.118 0.000 1.223 295 P CA -0.486 62.473 63.100 -0.234 0.000 0.784 295 P CB 0.632 32.032 31.700 -0.500 0.000 0.923 296 K N 2.945 123.308 120.400 -0.062 0.000 2.535 296 K HA 0.488 4.811 4.320 0.005 0.000 0.253 296 K C -2.726 173.852 176.600 -0.036 0.000 0.953 296 K CA -2.564 53.690 56.287 -0.055 0.000 0.863 296 K CB 0.605 33.082 32.500 -0.039 0.000 1.111 296 K HN 0.161 nan 8.250 nan 0.000 0.431 297 P HA 0.024 nan 4.420 nan 0.000 0.268 297 P C -0.073 177.228 177.300 0.003 0.000 1.204 297 P CA 0.035 63.124 63.100 -0.018 0.000 0.768 297 P CB 1.166 32.856 31.700 -0.017 0.000 0.842 298 A N 3.901 126.727 122.820 0.010 0.000 2.024 298 A HA -0.107 4.216 4.320 0.005 0.000 0.220 298 A C 2.187 179.789 177.584 0.030 0.000 1.164 298 A CA 2.027 54.077 52.037 0.022 0.000 0.643 298 A CB -1.561 17.451 19.000 0.021 0.000 0.806 298 A HN 0.645 nan 8.150 nan 0.000 0.451 299 G N -0.938 107.877 108.800 0.025 0.000 2.679 299 G HA2 -0.019 3.944 3.960 0.005 0.000 0.212 299 G HA3 -0.019 3.944 3.960 0.005 0.000 0.212 299 G C 1.060 175.982 174.900 0.037 0.000 1.137 299 G CA 0.714 45.831 45.100 0.029 0.000 0.787 299 G HN 0.681 nan 8.290 nan 0.000 0.534 300 E N -0.542 119.681 120.200 0.039 0.000 2.501 300 E HA 0.255 4.608 4.350 0.005 0.000 0.201 300 E C 1.861 178.518 176.600 0.095 0.000 1.016 300 E CA -0.353 56.078 56.400 0.053 0.000 0.920 300 E CB 0.366 30.079 29.700 0.022 0.000 1.023 300 E HN 0.337 nan 8.360 nan 0.000 0.474 301 L N 0.503 121.781 121.223 0.092 0.000 2.044 301 L HA 0.017 4.360 4.340 0.005 0.000 0.205 301 L C 1.025 177.987 176.870 0.153 0.000 1.075 301 L CA 0.700 55.614 54.840 0.123 0.000 0.747 301 L CB -0.120 41.993 42.059 0.089 0.000 0.903 301 L HN 0.120 nan 8.230 nan 0.000 0.435 302 L N 0.532 121.833 121.223 0.129 0.000 2.380 302 L HA 0.126 4.469 4.340 0.005 0.000 0.273 302 L C 0.276 177.248 176.870 0.169 0.000 1.138 302 L CA -0.468 54.460 54.840 0.146 0.000 0.832 302 L CB 0.680 42.812 42.059 0.123 0.000 1.124 302 L HN 0.169 nan 8.230 nan 0.000 0.454 303 T N 0.631 115.313 114.554 0.214 0.000 2.851 303 T HA 0.437 4.790 4.350 0.005 0.000 0.298 303 T C 0.207 175.010 174.700 0.172 0.000 0.977 303 T CA -0.849 61.376 62.100 0.209 0.000 1.126 303 T CB 1.213 70.242 68.868 0.268 0.000 0.916 303 T HN 0.663 nan 8.240 nan 0.000 0.529 304 A N 5.609 128.476 122.820 0.078 0.000 2.269 304 A HA 0.598 4.921 4.320 0.005 0.000 0.302 304 A C -1.681 175.843 177.584 -0.100 0.000 1.266 304 A CA -1.502 50.536 52.037 0.003 0.000 0.894 304 A CB -0.203 18.796 19.000 -0.001 0.000 1.147 304 A HN 0.712 nan 8.150 nan 0.000 0.537 305 P HA 0.474 nan 4.420 nan 0.000 0.279 305 P C -0.839 176.283 177.300 -0.297 0.000 1.276 305 P CA -0.390 62.392 63.100 -0.530 0.000 0.801 305 P CB 1.175 32.225 31.700 -1.084 0.000 1.127 306 V N 0.582 120.327 119.914 -0.281 0.000 2.443 306 V HA 0.296 4.419 4.120 0.005 0.000 0.293 306 V C 0.072 176.071 176.094 -0.159 0.000 1.021 306 V CA -0.696 61.504 62.300 -0.166 0.000 0.848 306 V CB 1.352 33.106 31.823 -0.115 0.000 0.998 306 V HN 0.474 nan 8.190 nan 0.000 0.424 307 K N 2.832 123.158 120.400 -0.123 0.000 2.227 307 K HA 0.606 4.929 4.320 0.005 0.000 0.280 307 K C -0.313 176.240 176.600 -0.079 0.000 1.041 307 K CA 0.203 56.426 56.287 -0.106 0.000 0.905 307 K CB 1.407 33.858 32.500 -0.082 0.000 1.068 307 K HN 0.689 nan 8.250 nan 0.000 0.470 308 S N 3.591 119.242 115.700 -0.081 0.000 2.789 308 S HA 0.597 5.070 4.470 0.005 0.000 0.286 308 S C 0.167 174.734 174.600 -0.055 0.000 1.153 308 S CA 0.226 58.390 58.200 -0.059 0.000 1.084 308 S CB -0.130 63.039 63.200 -0.052 0.000 1.036 308 S HN 1.027 nan 8.310 nan 0.000 0.484 309 G N 4.179 112.954 108.800 -0.041 0.000 2.591 309 G HA2 -0.259 3.704 3.960 0.005 0.000 0.298 309 G HA3 -0.259 3.704 3.960 0.005 0.000 0.298 309 G C 1.006 175.882 174.900 -0.039 0.000 1.195 309 G CA 0.220 45.300 45.100 -0.033 0.000 0.989 309 G HN 1.741 nan 8.290 nan 0.000 0.551 310 A N 0.450 123.250 122.820 -0.033 0.000 2.238 310 A HA 0.491 4.814 4.320 0.005 0.000 0.208 310 A C 1.042 178.572 177.584 -0.090 0.000 1.177 310 A CA 1.715 53.733 52.037 -0.033 0.000 0.804 310 A CB -0.145 18.857 19.000 0.002 0.000 0.823 310 A HN 0.770 nan 8.150 nan 0.000 0.482 311 E N -0.004 120.111 120.200 -0.142 0.000 2.197 311 E HA 0.470 4.823 4.350 0.005 0.000 0.281 311 E C -1.525 174.924 176.600 -0.252 0.000 0.995 311 E CA -0.690 55.517 56.400 -0.322 0.000 0.808 311 E CB 0.900 30.425 29.700 -0.290 0.000 1.093 311 E HN 0.160 nan 8.360 nan 0.000 0.394 312 L N 4.978 126.025 121.223 -0.294 0.000 2.324 312 L HA 0.360 4.703 4.340 0.005 0.000 0.274 312 L C -1.064 175.677 176.870 -0.215 0.000 1.012 312 L CA -0.401 54.308 54.840 -0.217 0.000 0.859 312 L CB 1.227 43.207 42.059 -0.132 0.000 1.224 312 L HN 0.547 nan 8.230 nan 0.000 0.429 313 D N 3.230 123.513 120.400 -0.196 0.000 2.264 313 D HA 0.298 4.941 4.640 0.005 0.000 0.249 313 D C -1.098 175.115 176.300 -0.146 0.000 1.070 313 D CA 0.217 54.171 54.000 -0.076 0.000 0.912 313 D CB 0.739 41.519 40.800 -0.033 0.000 1.193 313 D HN 0.355 nan 8.370 nan 0.000 0.427 314 F N 3.264 123.249 119.950 0.059 0.000 2.310 314 F HA 0.331 4.860 4.527 0.004 0.000 0.365 314 F C -1.874 173.949 175.800 0.038 0.000 1.080 314 F CA -2.008 56.058 58.000 0.110 0.000 1.187 314 F CB 1.433 40.600 39.000 0.279 0.000 1.465 314 F HN 0.140 nan 8.300 nan 0.000 0.496 315 P HA 0.071 nan 4.420 nan 0.000 0.264 315 P C -0.476 176.763 177.300 -0.102 0.000 1.193 315 P CA 0.475 63.561 63.100 -0.023 0.000 0.763 315 P CB 0.705 32.372 31.700 -0.055 0.000 0.810 316 I N 6.243 126.715 120.570 -0.163 0.000 2.436 316 I HA 0.254 4.427 4.170 0.005 0.000 0.289 316 I C -1.618 174.302 176.117 -0.328 0.000 1.010 316 I CA -2.246 58.848 61.300 -0.343 0.000 1.098 316 I CB 2.399 40.254 38.000 -0.241 0.000 1.266 316 I HN 0.253 nan 8.210 nan 0.000 0.434 317 P HA 0.075 nan 4.420 nan 0.000 0.269 317 P C -0.703 176.519 177.300 -0.130 0.000 1.601 317 P CA 0.370 63.344 63.100 -0.210 0.000 0.831 317 P CB -0.352 31.249 31.700 -0.164 0.000 1.688 318 V N -0.995 118.811 119.914 -0.180 0.000 3.012 318 V HA 0.221 4.344 4.120 0.005 0.000 0.307 318 V C 0.546 176.537 176.094 -0.172 0.000 1.166 318 V CA -0.652 61.550 62.300 -0.162 0.000 0.974 318 V CB 2.203 33.867 31.823 -0.265 0.000 1.040 318 V HN -0.226 nan 8.190 nan 0.000 0.428 319 D N 0.697 121.061 120.400 -0.061 0.000 2.323 319 D HA -0.033 4.610 4.640 0.005 0.000 0.209 319 D C 1.262 177.591 176.300 0.048 0.000 0.973 319 D CA 0.965 54.987 54.000 0.037 0.000 0.874 319 D CB 0.175 41.068 40.800 0.154 0.000 0.930 319 D HN 0.743 nan 8.370 nan 0.000 0.521 320 D N -0.518 119.816 120.400 -0.111 0.000 2.144 320 D HA -0.009 4.634 4.640 0.005 0.000 0.200 320 D C 0.397 176.602 176.300 -0.157 0.000 0.978 320 D CA 0.900 54.717 54.000 -0.305 0.000 0.833 320 D CB 0.088 40.719 40.800 -0.282 0.000 0.961 320 D HN 0.364 nan 8.370 nan 0.000 0.470 321 F N -2.461 117.411 119.950 -0.130 0.000 2.713 321 F HA 0.757 5.287 4.527 0.005 0.000 0.311 321 F C -1.505 174.128 175.800 -0.278 0.000 1.141 321 F CA -1.733 56.145 58.000 -0.202 0.000 0.939 321 F CB 1.127 40.004 39.000 -0.205 0.000 1.325 321 F HN -0.203 nan 8.300 nan 0.000 0.453 322 A N 1.401 124.118 122.820 -0.171 0.000 2.469 322 A HA 0.876 5.199 4.320 0.005 0.000 0.299 322 A C -2.332 175.195 177.584 -0.096 0.000 1.098 322 A CA -0.751 51.127 52.037 -0.265 0.000 0.737 322 A CB 1.774 20.297 19.000 -0.795 0.000 1.312 322 A HN 1.097 nan 8.150 nan 0.000 0.414 323 F N 1.539 121.440 119.950 -0.082 0.000 2.585 323 F HA 0.625 5.155 4.527 0.005 0.000 0.319 323 F C -0.140 175.722 175.800 0.102 0.000 1.165 323 F CA -0.019 57.935 58.000 -0.077 0.000 0.949 323 F CB 2.019 40.917 39.000 -0.171 0.000 1.218 323 F HN 0.790 nan 8.300 nan 0.000 0.453 324 S N 6.431 121.839 115.700 -0.487 0.000 2.569 324 S HA 0.779 5.252 4.470 0.005 0.000 0.280 324 S C -2.001 172.255 174.600 -0.573 0.000 1.111 324 S CA -0.965 57.016 58.200 -0.365 0.000 0.887 324 S CB 2.121 65.227 63.200 -0.157 0.000 1.095 324 S HN 0.599 nan 8.310 nan 0.000 0.476 325 L N 2.157 123.141 121.223 -0.399 0.000 2.325 325 L HA 0.541 4.884 4.340 0.005 0.000 0.278 325 L C -1.081 175.585 176.870 -0.339 0.000 1.023 325 L CA -0.291 54.400 54.840 -0.249 0.000 0.811 325 L CB 1.332 43.360 42.059 -0.053 0.000 1.249 325 L HN 0.902 nan 8.230 nan 0.000 0.431 326 H N 0.999 120.015 119.070 -0.090 0.000 2.646 326 H HA 0.307 4.866 4.556 0.005 0.000 0.328 326 H C -0.805 174.502 175.328 -0.034 0.000 0.998 326 H CA -0.741 55.265 56.048 -0.069 0.000 1.225 326 H CB 1.180 30.884 29.762 -0.096 0.000 1.457 326 H HN 0.357 nan 8.280 nan 0.000 0.505 327 D N 3.768 124.199 120.400 0.051 0.000 2.343 327 D HA 0.092 4.735 4.640 0.005 0.000 0.255 327 D C 0.212 176.535 176.300 0.039 0.000 1.187 327 D CA -0.068 53.957 54.000 0.041 0.000 0.875 327 D CB 1.178 41.991 40.800 0.022 0.000 1.136 327 D HN 0.375 nan 8.370 nan 0.000 0.469 328 L N 1.519 122.760 121.223 0.030 0.000 2.350 328 L HA 0.565 4.908 4.340 0.005 0.000 0.275 328 L C 0.624 177.499 176.870 0.008 0.000 1.099 328 L CA -0.442 54.406 54.840 0.014 0.000 0.808 328 L CB 1.151 43.212 42.059 0.004 0.000 1.149 328 L HN 0.363 nan 8.230 nan 0.000 0.442 329 A N 2.269 125.090 122.820 0.002 0.000 2.485 329 A HA 0.605 4.928 4.320 0.005 0.000 0.292 329 A C 0.469 178.049 177.584 -0.005 0.000 1.147 329 A CA -0.658 51.378 52.037 -0.001 0.000 0.750 329 A CB 1.208 20.208 19.000 -0.001 0.000 1.331 329 A HN 0.749 nan 8.150 nan 0.000 0.419 330 L N -0.217 121.003 121.223 -0.005 0.000 2.291 330 L HA -0.024 4.319 4.340 0.005 0.000 0.214 330 L C 1.544 178.408 176.870 -0.010 0.000 1.120 330 L CA 1.002 55.838 54.840 -0.007 0.000 0.799 330 L CB -0.222 41.834 42.059 -0.005 0.000 0.925 330 L HN 0.766 nan 8.230 nan 0.000 0.446 331 Q N 1.077 120.871 119.800 -0.009 0.000 2.267 331 Q HA 0.134 4.477 4.340 0.005 0.000 0.255 331 Q C -0.068 175.923 176.000 -0.015 0.000 0.923 331 Q CA -0.373 55.423 55.803 -0.012 0.000 0.925 331 Q CB 0.932 29.664 28.738 -0.010 0.000 1.195 331 Q HN 0.319 nan 8.270 nan 0.000 0.417 332 E N 1.759 121.947 120.200 -0.019 0.000 2.413 332 E HA 0.191 4.544 4.350 0.005 0.000 0.263 332 E C -0.014 176.570 176.600 -0.026 0.000 1.015 332 E CA 0.510 56.895 56.400 -0.025 0.000 0.916 332 E CB 0.723 30.406 29.700 -0.029 0.000 0.947 332 E HN 0.809 nan 8.360 nan 0.000 0.440 333 T N -0.679 113.856 114.554 -0.032 0.000 2.908 333 T HA 0.337 4.690 4.350 0.005 0.000 0.290 333 T C -0.109 174.558 174.700 -0.054 0.000 1.034 333 T CA -1.013 61.067 62.100 -0.033 0.000 1.010 333 T CB 1.801 70.659 68.868 -0.016 0.000 1.068 333 T HN 0.224 nan 8.240 nan 0.000 0.481 334 S N 1.181 116.847 115.700 -0.057 0.000 2.489 334 S HA 0.514 4.987 4.470 0.005 0.000 0.277 334 S C -0.302 174.231 174.600 -0.111 0.000 1.230 334 S CA -0.879 57.272 58.200 -0.081 0.000 1.053 334 S CB -0.575 62.583 63.200 -0.070 0.000 0.955 334 S HN 0.584 nan 8.310 nan 0.000 0.488 335 I N 4.962 125.433 120.570 -0.165 0.000 2.359 335 I HA 0.454 4.627 4.170 0.005 0.000 0.284 335 I C 0.683 176.650 176.117 -0.250 0.000 1.018 335 I CA -0.536 60.612 61.300 -0.253 0.000 1.173 335 I CB 1.290 39.057 38.000 -0.388 0.000 1.326 335 I HN 0.698 nan 8.210 nan 0.000 0.462 336 G N 5.981 114.634 108.800 -0.246 0.000 2.519 336 G HA2 0.787 4.750 3.960 0.005 0.000 0.307 336 G HA3 0.787 4.750 3.960 0.005 0.000 0.307 336 G C -1.347 173.360 174.900 -0.322 0.000 1.266 336 G CA -0.270 44.677 45.100 -0.255 0.000 0.970 336 G HN 0.456 nan 8.290 nan 0.000 0.481 337 Q N -0.123 119.486 119.800 -0.319 0.000 2.575 337 Q HA 0.222 4.565 4.340 0.005 0.000 0.290 337 Q C -1.226 174.630 176.000 -0.239 0.000 0.963 337 Q CA -0.854 54.785 55.803 -0.273 0.000 0.783 337 Q CB 1.298 29.885 28.738 -0.252 0.000 1.467 337 Q HN 0.679 nan 8.270 nan 0.000 0.402 338 H N 0.069 119.181 119.070 0.069 0.000 2.538 338 H HA 0.319 4.878 4.556 0.005 0.000 0.286 338 H C 0.188 175.570 175.328 0.091 0.000 1.035 338 H CA 0.726 56.814 56.048 0.067 0.000 1.169 338 H CB 0.566 30.371 29.762 0.071 0.000 1.417 338 H HN 0.681 nan 8.280 nan 0.000 0.567 339 S N -0.759 115.048 115.700 0.178 0.000 2.806 339 S HA 0.761 5.234 4.470 0.005 0.000 0.306 339 S C -0.098 174.562 174.600 0.100 0.000 1.167 339 S CA -0.787 57.520 58.200 0.179 0.000 0.847 339 S CB 1.400 64.755 63.200 0.258 0.000 1.216 339 S HN 0.188 nan 8.310 nan 0.000 0.532 340 A N 0.161 123.048 122.820 0.112 0.000 2.466 340 A HA 0.690 5.013 4.320 0.005 0.000 0.238 340 A C 0.416 178.034 177.584 0.057 0.000 1.074 340 A CA 0.145 52.171 52.037 -0.018 0.000 0.774 340 A CB -0.645 18.441 19.000 0.143 0.000 1.015 340 A HN 1.846 nan 8.150 nan 0.000 0.498 341 A N 1.155 123.868 122.820 -0.179 0.000 2.498 341 A HA 0.716 5.039 4.320 0.005 0.000 0.298 341 A C -0.742 176.798 177.584 -0.074 0.000 1.075 341 A CA -0.490 51.517 52.037 -0.050 0.000 0.714 341 A CB 1.022 19.938 19.000 -0.139 0.000 1.299 341 A HN 0.740 nan 8.150 nan 0.000 0.407 342 I N 1.882 122.490 120.570 0.063 0.000 2.406 342 I HA 0.354 4.527 4.170 0.005 0.000 0.290 342 I C -0.954 175.221 176.117 0.096 0.000 0.999 342 I CA -0.367 61.031 61.300 0.163 0.000 1.124 342 I CB 1.540 39.765 38.000 0.375 0.000 1.289 342 I HN 0.465 nan 8.210 nan 0.000 0.441 343 L N 6.471 127.758 121.223 0.107 0.000 2.296 343 L HA 0.518 4.861 4.340 0.005 0.000 0.286 343 L C -0.891 176.112 176.870 0.222 0.000 1.023 343 L CA -0.564 54.328 54.840 0.087 0.000 0.812 343 L CB 1.550 43.588 42.059 -0.035 0.000 1.223 343 L HN 0.450 nan 8.230 nan 0.000 0.421 344 F N 3.450 123.462 119.950 0.103 0.000 2.518 344 F HA 0.423 4.953 4.527 0.005 0.000 0.323 344 F C -0.195 175.619 175.800 0.023 0.000 1.129 344 F CA -0.935 57.111 58.000 0.077 0.000 0.920 344 F CB 1.276 40.373 39.000 0.163 0.000 1.160 344 F HN 0.481 nan 8.300 nan 0.000 0.440 345 C N 7.602 126.504 119.300 -0.664 0.000 2.540 345 C HA 0.357 4.820 4.460 0.005 0.000 0.377 345 C C 1.337 175.911 174.990 -0.693 0.000 1.274 345 C CA -0.268 58.448 59.018 -0.504 0.000 1.718 345 C CB -0.852 26.681 27.740 -0.344 0.000 2.391 345 C HN 0.849 nan 8.230 nan 0.000 0.565 346 V N 5.260 125.062 119.914 -0.188 0.000 2.407 346 V HA 0.057 4.180 4.120 0.005 0.000 0.245 346 V C 0.946 177.113 176.094 0.122 0.000 1.041 346 V CA 1.777 64.136 62.300 0.099 0.000 1.040 346 V CB -0.603 31.392 31.823 0.286 0.000 0.671 346 V HN 0.960 nan 8.190 nan 0.000 0.455 347 E N -2.303 117.934 120.200 0.061 0.000 2.416 347 E HA 0.504 4.857 4.350 0.005 0.000 0.280 347 E C 0.124 176.741 176.600 0.028 0.000 1.055 347 E CA -0.229 56.212 56.400 0.068 0.000 0.825 347 E CB 1.451 31.208 29.700 0.095 0.000 1.312 347 E HN 0.332 nan 8.360 nan 0.000 0.452 348 G N 1.099 109.914 108.800 0.025 0.000 2.509 348 G HA2 -0.259 3.704 3.960 0.005 0.000 0.256 348 G HA3 -0.259 3.704 3.960 0.005 0.000 0.256 348 G C -0.481 174.415 174.900 -0.006 0.000 1.152 348 G CA 0.445 45.552 45.100 0.011 0.000 0.951 348 G HN 0.973 nan 8.290 nan 0.000 0.559 349 E N -0.543 119.648 120.200 -0.015 0.000 2.381 349 E HA 0.588 4.941 4.350 0.005 0.000 0.286 349 E C -0.627 175.953 176.600 -0.032 0.000 0.960 349 E CA -0.245 56.138 56.400 -0.028 0.000 0.793 349 E CB 1.282 30.970 29.700 -0.019 0.000 1.225 349 E HN 1.666 nan 8.360 nan 0.000 0.420 350 A N 3.223 126.015 122.820 -0.047 0.000 2.318 350 A HA 0.620 4.943 4.320 0.005 0.000 0.324 350 A C -0.951 176.608 177.584 -0.042 0.000 1.170 350 A CA -0.604 51.405 52.037 -0.046 0.000 0.810 350 A CB 1.443 20.407 19.000 -0.061 0.000 1.198 350 A HN 0.310 nan 8.150 nan 0.000 0.484 351 V N 4.164 124.055 119.914 -0.037 0.000 2.347 351 V HA 0.311 4.434 4.120 0.005 0.000 0.280 351 V C -0.175 175.894 176.094 -0.042 0.000 1.021 351 V CA -0.180 62.099 62.300 -0.034 0.000 0.847 351 V CB 0.924 32.731 31.823 -0.027 0.000 0.990 351 V HN 0.745 nan 8.190 nan 0.000 0.444 352 L N 5.761 126.958 121.223 -0.043 0.000 2.289 352 L HA 0.652 4.995 4.340 0.005 0.000 0.285 352 L C 0.168 177.014 176.870 -0.041 0.000 1.049 352 L CA -0.363 54.447 54.840 -0.050 0.000 0.804 352 L CB 1.260 43.287 42.059 -0.054 0.000 1.195 352 L HN 0.571 nan 8.230 nan 0.000 0.428 353 R N 2.793 123.266 120.500 -0.045 0.000 2.534 353 R HA 0.461 4.804 4.340 0.005 0.000 0.301 353 R C -1.173 175.103 176.300 -0.041 0.000 0.961 353 R CA -0.870 55.208 56.100 -0.037 0.000 0.871 353 R CB 1.577 31.857 30.300 -0.033 0.000 1.170 353 R HN 0.369 nan 8.270 nan 0.000 0.446 354 K N 4.267 124.647 120.400 -0.033 0.000 2.572 354 K HA 0.249 4.572 4.320 0.005 0.000 0.244 354 K C -0.561 176.025 176.600 -0.023 0.000 0.965 354 K CA -0.315 55.953 56.287 -0.032 0.000 0.943 354 K CB 0.596 33.077 32.500 -0.031 0.000 1.154 354 K HN 0.741 nan 8.250 nan 0.000 0.447 355 D N 2.105 122.491 120.400 -0.023 0.000 4.207 355 D HA -0.366 4.277 4.640 0.005 0.000 0.160 355 D C 1.016 177.307 176.300 -0.015 0.000 0.724 355 D CA 2.627 56.616 54.000 -0.018 0.000 1.104 355 D CB -0.724 40.068 40.800 -0.014 0.000 0.509 355 D HN 0.593 nan 8.370 nan 0.000 0.475 356 E N 1.389 121.582 120.200 -0.011 0.000 2.250 356 E HA 0.031 4.384 4.350 0.005 0.000 0.192 356 E C 1.264 177.858 176.600 -0.009 0.000 0.986 356 E CA 1.240 57.635 56.400 -0.009 0.000 0.849 356 E CB -0.169 29.528 29.700 -0.006 0.000 0.797 356 E HN 0.468 nan 8.360 nan 0.000 0.482 357 Q N 0.399 120.193 119.800 -0.009 0.000 2.304 357 Q HA 0.306 4.649 4.340 0.005 0.000 0.260 357 Q C -0.607 175.385 176.000 -0.013 0.000 0.965 357 Q CA -0.295 55.503 55.803 -0.008 0.000 0.898 357 Q CB 0.541 29.276 28.738 -0.005 0.000 1.196 357 Q HN 0.307 nan 8.270 nan 0.000 0.402 358 R N 2.893 123.386 120.500 -0.011 0.000 2.637 358 R HA 0.596 4.939 4.340 0.005 0.000 0.291 358 R C -1.409 174.883 176.300 -0.013 0.000 0.963 358 R CA -0.921 55.170 56.100 -0.015 0.000 0.901 358 R CB 1.440 31.732 30.300 -0.014 0.000 1.160 358 R HN 0.473 nan 8.270 nan 0.000 0.457 359 L N 2.581 123.794 121.223 -0.017 0.000 2.439 359 L HA 0.386 4.729 4.340 0.005 0.000 0.270 359 L C -1.369 175.488 176.870 -0.021 0.000 0.972 359 L CA -0.626 54.205 54.840 -0.014 0.000 0.836 359 L CB 2.172 44.225 42.059 -0.010 0.000 1.255 359 L HN 0.336 nan 8.230 nan 0.000 0.404 360 V N 6.190 126.092 119.914 -0.019 0.000 2.465 360 V HA 0.451 4.574 4.120 0.005 0.000 0.279 360 V C -0.026 176.048 176.094 -0.032 0.000 1.045 360 V CA -0.385 61.899 62.300 -0.025 0.000 0.938 360 V CB 1.393 33.203 31.823 -0.021 0.000 0.986 360 V HN 0.583 nan 8.190 nan 0.000 0.467 361 L N 5.701 126.896 121.223 -0.047 0.000 2.319 361 L HA 0.540 4.883 4.340 0.005 0.000 0.281 361 L C 0.082 176.903 176.870 -0.082 0.000 1.005 361 L CA -0.581 54.217 54.840 -0.070 0.000 0.828 361 L CB 1.470 43.474 42.059 -0.091 0.000 1.227 361 L HN 0.563 nan 8.230 nan 0.000 0.415 362 K N 3.076 123.430 120.400 -0.076 0.000 2.098 362 K HA 0.420 4.743 4.320 0.005 0.000 0.244 362 K C -2.409 174.118 176.600 -0.122 0.000 1.014 362 K CA -1.738 54.510 56.287 -0.066 0.000 0.917 362 K CB 0.414 32.897 32.500 -0.029 0.000 1.072 362 K HN 0.209 nan 8.250 nan 0.000 0.477 363 P HA -0.079 nan 4.420 nan 0.000 0.264 363 P C 0.447 177.620 177.300 -0.213 0.000 1.183 363 P CA 1.088 64.129 63.100 -0.100 0.000 0.763 363 P CB 0.457 32.240 31.700 0.139 0.000 0.807 364 G N 1.726 110.001 108.800 -0.875 0.000 2.241 364 G HA2 -0.217 3.746 3.960 0.005 0.000 0.244 364 G HA3 -0.217 3.746 3.960 0.005 0.000 0.244 364 G C 0.063 174.652 174.900 -0.517 0.000 0.998 364 G CA -0.273 44.123 45.100 -1.174 0.000 0.621 364 G HN 0.549 nan 8.290 nan 0.000 0.519 365 E N 0.771 120.722 120.200 -0.416 0.000 2.283 365 E HA 0.608 4.961 4.350 0.005 0.000 0.271 365 E C 0.200 176.715 176.600 -0.143 0.000 1.031 365 E CA 0.238 56.527 56.400 -0.184 0.000 0.868 365 E CB 1.445 31.073 29.700 -0.120 0.000 1.094 365 E HN 0.561 nan 8.360 nan 0.000 0.401 366 S N -0.272 115.442 115.700 0.023 0.000 2.618 366 S HA 0.840 5.313 4.470 0.005 0.000 0.277 366 S C -1.134 173.531 174.600 0.108 0.000 1.138 366 S CA -1.038 57.233 58.200 0.118 0.000 0.844 366 S CB 1.890 65.257 63.200 0.277 0.000 1.127 366 S HN 0.589 nan 8.310 nan 0.000 0.474 367 A N 0.747 123.644 122.820 0.128 0.000 2.475 367 A HA 0.790 5.113 4.320 0.005 0.000 0.301 367 A C -1.474 176.221 177.584 0.186 0.000 1.059 367 A CA -0.690 51.424 52.037 0.128 0.000 0.710 367 A CB 1.146 20.181 19.000 0.058 0.000 1.288 367 A HN 1.066 nan 8.150 nan 0.000 0.408 368 F N 3.217 123.207 119.950 0.067 0.000 2.408 368 F HA 0.674 5.204 4.527 0.005 0.000 0.344 368 F C -0.686 175.143 175.800 0.047 0.000 1.112 368 F CA -0.909 57.136 58.000 0.075 0.000 1.096 368 F CB 0.863 39.908 39.000 0.075 0.000 1.129 368 F HN 0.336 nan 8.300 nan 0.000 0.486 369 I N 6.087 126.243 120.570 -0.689 0.000 2.382 369 I HA 0.296 4.469 4.170 0.005 0.000 0.285 369 I C 0.664 176.333 176.117 -0.747 0.000 1.007 369 I CA -0.596 60.411 61.300 -0.488 0.000 1.142 369 I CB 0.595 38.418 38.000 -0.295 0.000 1.289 369 I HN 0.713 nan 8.210 nan 0.000 0.453 370 G N 3.721 112.301 108.800 -0.367 0.000 2.544 370 G HA2 0.314 4.277 3.960 0.005 0.000 0.242 370 G HA3 0.314 4.277 3.960 0.005 0.000 0.242 370 G C 1.004 175.845 174.900 -0.099 0.000 1.247 370 G CA 0.183 45.213 45.100 -0.117 0.000 0.840 370 G HN 0.796 nan 8.290 nan 0.000 0.578 371 A N 1.219 124.028 122.820 -0.018 0.000 1.986 371 A HA -0.141 4.182 4.320 0.005 0.000 0.220 371 A C 1.983 179.568 177.584 0.002 0.000 1.171 371 A CA 2.196 54.235 52.037 0.004 0.000 0.640 371 A CB -0.275 18.764 19.000 0.065 0.000 0.811 371 A HN 0.698 nan 8.150 nan 0.000 0.451 372 D N -0.838 119.572 120.400 0.018 0.000 2.355 372 D HA -0.051 4.592 4.640 0.005 0.000 0.218 372 D C 0.903 177.200 176.300 -0.005 0.000 1.004 372 D CA 0.593 54.602 54.000 0.016 0.000 0.880 372 D CB -0.238 40.581 40.800 0.031 0.000 0.911 372 D HN 0.398 nan 8.370 nan 0.000 0.528 373 E N 0.131 120.317 120.200 -0.024 0.000 2.481 373 E HA 0.050 4.403 4.350 0.005 0.000 0.198 373 E C 0.222 176.782 176.600 -0.067 0.000 1.027 373 E CA -0.068 56.309 56.400 -0.038 0.000 0.900 373 E CB 0.411 30.091 29.700 -0.033 0.000 0.993 373 E HN 0.114 nan 8.360 nan 0.000 0.482 374 S N 2.703 118.353 115.700 -0.083 0.000 2.549 374 S HA 0.240 4.713 4.470 0.005 0.000 0.279 374 S C -2.157 172.385 174.600 -0.095 0.000 1.321 374 S CA -1.068 57.065 58.200 -0.113 0.000 1.054 374 S CB 0.593 63.708 63.200 -0.141 0.000 0.899 374 S HN -0.076 nan 8.310 nan 0.000 0.497 375 P HA 0.525 nan 4.420 nan 0.000 0.286 375 P C -1.003 176.233 177.300 -0.107 0.000 1.292 375 P CA -0.703 62.323 63.100 -0.123 0.000 0.842 375 P CB 0.968 32.596 31.700 -0.120 0.000 1.207 376 V N -2.035 117.805 119.914 -0.124 0.000 2.815 376 V HA 0.650 4.773 4.120 0.005 0.000 0.314 376 V C -0.623 175.408 176.094 -0.106 0.000 1.064 376 V CA -0.893 61.344 62.300 -0.105 0.000 0.952 376 V CB 1.624 33.382 31.823 -0.108 0.000 1.020 376 V HN 0.318 nan 8.190 nan 0.000 0.439 377 N N 2.192 120.843 118.700 -0.082 0.000 2.438 377 N HA 0.791 5.534 4.740 0.005 0.000 0.282 377 N C -0.348 175.118 175.510 -0.074 0.000 1.037 377 N CA 0.139 53.145 53.050 -0.074 0.000 0.942 377 N CB 1.703 40.158 38.487 -0.054 0.000 1.136 377 N HN 1.221 nan 8.380 nan 0.000 0.481 378 A N 1.021 123.794 122.820 -0.078 0.000 2.350 378 A HA 0.789 5.112 4.320 0.005 0.000 0.324 378 A C -0.216 177.339 177.584 -0.047 0.000 1.118 378 A CA -0.502 51.492 52.037 -0.071 0.000 0.783 378 A CB 0.687 19.628 19.000 -0.097 0.000 1.236 378 A HN 0.668 nan 8.150 nan 0.000 0.457 379 S N 0.608 116.285 115.700 -0.038 0.000 2.685 379 S HA 0.996 5.469 4.470 0.005 0.000 0.282 379 S C 0.155 174.742 174.600 -0.023 0.000 1.159 379 S CA 0.038 58.223 58.200 -0.026 0.000 0.833 379 S CB 1.283 64.469 63.200 -0.023 0.000 1.151 379 S HN 2.686 nan 8.310 nan 0.000 0.485 380 G N 0.184 108.975 108.800 -0.015 0.000 2.225 380 G HA2 0.375 4.338 3.960 0.005 0.000 0.203 380 G HA3 0.375 4.338 3.960 0.005 0.000 0.203 380 G C -0.454 174.443 174.900 -0.005 0.000 1.335 380 G CA 0.272 45.365 45.100 -0.012 0.000 1.183 380 G HN 2.082 nan 8.290 nan 0.000 0.488 381 T N -2.462 112.090 114.554 -0.003 0.000 2.896 381 T HA 0.909 5.262 4.350 0.005 0.000 0.297 381 T C 0.936 175.642 174.700 0.010 0.000 1.108 381 T CA 0.854 62.957 62.100 0.005 0.000 1.004 381 T CB 1.556 70.427 68.868 0.006 0.000 1.159 381 T HN 2.892 nan 8.240 nan 0.000 0.499 382 G N 1.636 110.449 108.800 0.021 0.000 2.488 382 G HA2 -0.010 3.953 3.960 0.005 0.000 0.237 382 G HA3 -0.010 3.953 3.960 0.005 0.000 0.237 382 G C -0.952 173.974 174.900 0.042 0.000 1.209 382 G CA -0.345 44.776 45.100 0.034 0.000 0.929 382 G HN 0.986 nan 8.290 nan 0.000 0.578 383 R N -1.234 119.297 120.500 0.050 0.000 2.651 383 R HA 0.653 4.996 4.340 0.005 0.000 0.278 383 R C -1.520 174.811 176.300 0.052 0.000 1.010 383 R CA -0.869 55.271 56.100 0.067 0.000 0.896 383 R CB 2.114 32.480 30.300 0.109 0.000 1.211 383 R HN 0.559 nan 8.270 nan 0.000 0.456 384 L N 1.801 123.058 121.223 0.057 0.000 2.313 384 L HA 0.663 5.006 4.340 0.005 0.000 0.283 384 L C -0.703 176.212 176.870 0.075 0.000 1.013 384 L CA -0.298 54.565 54.840 0.038 0.000 0.816 384 L CB 1.781 43.830 42.059 -0.018 0.000 1.236 384 L HN 0.864 nan 8.230 nan 0.000 0.419 385 A N 5.507 128.398 122.820 0.119 0.000 2.301 385 A HA 0.766 5.089 4.320 0.005 0.000 0.312 385 A C -0.401 177.173 177.584 -0.017 0.000 1.182 385 A CA -0.578 51.466 52.037 0.011 0.000 0.826 385 A CB 0.514 19.627 19.000 0.188 0.000 1.134 385 A HN 0.738 nan 8.150 nan 0.000 0.501 386 R N 2.271 122.627 120.500 -0.240 0.000 2.561 386 R HA 0.607 4.950 4.340 0.005 0.000 0.297 386 R C -1.918 174.180 176.300 -0.337 0.000 0.969 386 R CA -0.362 55.604 56.100 -0.223 0.000 0.879 386 R CB 1.646 31.836 30.300 -0.183 0.000 1.178 386 R HN 0.487 nan 8.270 nan 0.000 0.445 387 V N 5.930 125.567 119.914 -0.461 0.000 2.513 387 V HA 0.560 4.683 4.120 0.005 0.000 0.299 387 V C -0.860 174.964 176.094 -0.450 0.000 1.035 387 V CA -0.409 61.509 62.300 -0.637 0.000 0.889 387 V CB 1.110 32.177 31.823 -1.259 0.000 0.988 387 V HN 0.878 nan 8.190 nan 0.000 0.440 388 Y N 2.302 122.248 120.300 -0.590 0.000 2.953 388 Y HA 0.554 5.107 4.550 0.005 0.000 0.321 388 Y C -1.298 174.569 175.900 -0.055 0.000 1.514 388 Y CA -1.467 56.483 58.100 -0.249 0.000 1.091 388 Y CB 1.295 39.683 38.460 -0.121 0.000 1.700 388 Y HN 0.449 nan 8.280 nan 0.000 0.436 389 N N 0.951 119.642 118.700 -0.015 0.000 2.346 389 N HA 0.280 5.023 4.740 0.005 0.000 0.289 389 N C -0.554 174.939 175.510 -0.028 0.000 1.027 389 N CA -0.480 52.524 53.050 -0.077 0.000 0.864 389 N CB 2.260 40.851 38.487 0.174 0.000 1.370 389 N HN 0.829 nan 8.380 nan 0.000 0.481 390 K N 1.963 122.262 120.400 -0.168 0.000 2.296 390 K HA 0.149 4.472 4.320 0.005 0.000 0.200 390 K C 0.820 177.489 176.600 0.114 0.000 1.048 390 K CA 0.369 56.681 56.287 0.041 0.000 0.966 390 K CB 0.135 32.615 32.500 -0.034 0.000 0.754 390 K HN 0.496 nan 8.250 nan 0.000 0.466 391 L N 0.000 121.277 121.223 0.090 0.000 2.949 391 L HA 0.000 4.343 4.340 0.005 0.000 0.249 391 L CA 0.000 54.887 54.840 0.078 0.000 0.813 391 L CB 0.000 42.122 42.059 0.104 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502