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 3h1m_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASMQKLINSV QNYAWGSKTA LTELYGIANP QQQPMAELWM GAHPKSSSRI DATA SEQUENCE TTAXGETVSL 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 0.000 177.609 177.584 0.041 0.000 1.274 -1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 -1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 0 S N 0.270 115.984 115.700 0.024 0.000 2.359 0 S HA -0.059 4.414 4.470 0.005 0.000 0.224 0 S C 0.933 175.542 174.600 0.015 0.000 1.035 0 S CA 1.863 60.071 58.200 0.013 0.000 1.018 0 S CB -0.345 62.851 63.200 -0.006 0.000 0.876 0 S HN 0.647 nan 8.310 nan 0.000 0.448 1 M N 0.744 120.355 119.600 0.018 0.000 2.508 1 M HA 0.431 4.914 4.480 0.005 0.000 0.327 1 M C -1.072 175.265 176.300 0.062 0.000 1.160 1 M CA -0.191 55.123 55.300 0.024 0.000 0.980 1 M CB 2.020 34.618 32.600 -0.003 0.000 1.693 1 M HN -0.048 nan 8.290 nan 0.000 0.452 2 Q N 1.874 121.735 119.800 0.103 0.000 2.337 2 Q HA 0.314 4.657 4.340 0.005 0.000 0.260 2 Q C -1.171 174.899 176.000 0.117 0.000 0.982 2 Q CA -0.600 55.277 55.803 0.124 0.000 0.734 2 Q CB 2.485 31.336 28.738 0.188 0.000 1.272 2 Q HN 0.440 nan 8.270 nan 0.000 0.461 3 K N 2.702 123.145 120.400 0.072 0.000 2.451 3 K HA 0.150 4.473 4.320 0.005 0.000 0.280 3 K C -0.907 175.735 176.600 0.070 0.000 1.020 3 K CA 0.100 56.424 56.287 0.061 0.000 1.008 3 K CB 0.450 32.970 32.500 0.033 0.000 0.917 3 K HN 0.519 nan 8.250 nan 0.000 0.478 4 L N 5.729 127.001 121.223 0.081 0.000 2.307 4 L HA 0.368 4.711 4.340 0.005 0.000 0.282 4 L C -0.158 176.743 176.870 0.051 0.000 1.051 4 L CA -0.730 54.157 54.840 0.078 0.000 0.804 4 L CB 1.190 43.318 42.059 0.114 0.000 1.197 4 L HN 0.585 nan 8.230 nan 0.000 0.431 5 I N 3.689 124.282 120.570 0.038 0.000 2.304 5 I HA 0.213 4.386 4.170 0.005 0.000 0.291 5 I C -0.312 175.824 176.117 0.031 0.000 1.018 5 I CA -0.144 61.171 61.300 0.025 0.000 1.260 5 I CB 0.561 38.568 38.000 0.012 0.000 1.390 5 I HN 0.545 nan 8.210 nan 0.000 0.475 6 N N 4.389 123.107 118.700 0.030 0.000 2.361 6 N HA 0.341 5.084 4.740 0.005 0.000 0.302 6 N C -0.730 174.783 175.510 0.006 0.000 1.074 6 N CA -0.598 52.478 53.050 0.043 0.000 0.850 6 N CB 1.957 40.477 38.487 0.055 0.000 1.228 6 N HN 0.386 nan 8.380 nan 0.000 0.491 7 S N 0.385 116.090 115.700 0.008 0.000 2.549 7 S HA 0.206 4.679 4.470 0.005 0.000 0.283 7 S C 0.277 174.762 174.600 -0.191 0.000 1.320 7 S CA -0.532 57.602 58.200 -0.111 0.000 1.058 7 S CB 0.551 63.651 63.200 -0.167 0.000 0.882 7 S HN 0.239 nan 8.310 nan 0.000 0.498 8 V N 4.607 124.370 119.914 -0.251 0.000 2.334 8 V HA 0.240 4.363 4.120 0.005 0.000 0.281 8 V C -0.079 175.731 176.094 -0.473 0.000 1.016 8 V CA -0.793 61.325 62.300 -0.303 0.000 0.832 8 V CB 1.376 33.079 31.823 -0.200 0.000 0.999 8 V HN 0.719 nan 8.190 nan 0.000 0.439 9 Q N 3.401 122.779 119.800 -0.702 0.000 2.296 9 Q HA 0.223 4.566 4.340 0.005 0.000 0.263 9 Q C 0.005 175.495 176.000 -0.850 0.000 1.026 9 Q CA 0.193 55.408 55.803 -0.979 0.000 0.912 9 Q CB 0.647 28.499 28.738 -1.477 0.000 1.198 9 Q HN 0.679 nan 8.270 nan 0.000 0.407 10 N N 3.079 121.382 118.700 -0.662 0.000 3.052 10 N HA 0.072 4.815 4.740 0.005 0.000 0.302 10 N C -1.006 174.264 175.510 -0.401 0.000 1.332 10 N CA -0.144 52.633 53.050 -0.455 0.000 1.129 10 N CB 0.171 38.491 38.487 -0.279 0.000 1.436 10 N HN 0.341 nan 8.380 nan 0.000 0.536 11 Y N 0.601 120.624 120.300 -0.463 0.000 2.578 11 Y HA 0.010 4.563 4.550 0.004 0.000 0.339 11 Y C 1.678 177.269 175.900 -0.514 0.000 1.231 11 Y CA -0.863 56.932 58.100 -0.508 0.000 1.461 11 Y CB 0.356 38.373 38.460 -0.738 0.000 1.323 11 Y HN 0.233 nan 8.280 nan 0.000 0.590 12 A N 3.859 126.635 122.820 -0.073 0.000 2.084 12 A HA -0.188 4.134 4.320 0.005 0.000 0.221 12 A C 1.607 179.205 177.584 0.023 0.000 1.161 12 A CA 1.637 53.670 52.037 -0.006 0.000 0.653 12 A CB -0.933 18.123 19.000 0.094 0.000 0.802 12 A HN 0.956 nan 8.150 nan 0.000 0.457 13 W N -0.670 120.684 121.300 0.091 0.000 3.290 13 W HA 0.398 5.060 4.660 0.004 0.000 0.287 13 W C 0.514 177.063 176.519 0.049 0.000 1.288 13 W CA -0.306 57.068 57.345 0.049 0.000 1.725 13 W CB -1.016 28.468 29.460 0.040 0.000 1.103 13 W HN 0.253 nan 8.180 nan 0.000 0.670 14 G N 1.618 110.283 108.800 -0.226 0.000 2.606 14 G HA2 0.191 4.154 3.960 0.005 0.000 0.252 14 G HA3 0.191 4.154 3.960 0.005 0.000 0.252 14 G C -0.493 174.388 174.900 -0.032 0.000 1.206 14 G CA -0.389 44.594 45.100 -0.195 0.000 0.861 14 G HN 0.040 nan 8.290 nan 0.000 0.561 15 S N -0.843 114.855 115.700 -0.005 0.000 2.489 15 S HA 0.193 4.666 4.470 0.005 0.000 0.277 15 S C 1.428 176.017 174.600 -0.019 0.000 1.230 15 S CA -0.635 57.573 58.200 0.014 0.000 1.053 15 S CB 0.700 63.919 63.200 0.032 0.000 0.955 15 S HN 0.538 nan 8.310 nan 0.000 0.488 16 K N 2.156 122.549 120.400 -0.012 0.000 2.362 16 K HA -0.061 4.262 4.320 0.005 0.000 0.200 16 K C 1.688 178.277 176.600 -0.019 0.000 1.046 16 K CA 1.589 57.863 56.287 -0.022 0.000 0.952 16 K CB -0.064 32.428 32.500 -0.013 0.000 0.753 16 K HN 0.826 nan 8.250 nan 0.000 0.466 17 T N -3.289 111.258 114.554 -0.011 0.000 3.019 17 T HA 0.258 4.611 4.350 0.005 0.000 0.247 17 T C 2.143 176.829 174.700 -0.024 0.000 0.992 17 T CA 0.269 62.360 62.100 -0.015 0.000 1.036 17 T CB 0.030 68.892 68.868 -0.010 0.000 1.063 17 T HN 0.038 nan 8.240 nan 0.000 0.476 18 A N 2.494 125.302 122.820 -0.020 0.000 1.881 18 A HA -0.052 4.270 4.320 0.005 0.000 0.219 18 A C 2.346 179.879 177.584 -0.085 0.000 1.215 18 A CA 2.129 54.140 52.037 -0.043 0.000 0.648 18 A CB -1.322 17.672 19.000 -0.010 0.000 0.832 18 A HN 0.536 nan 8.150 nan 0.000 0.455 19 L N -1.012 120.196 121.223 -0.025 0.000 2.083 19 L HA -0.164 4.178 4.340 0.005 0.000 0.209 19 L C 2.851 179.734 176.870 0.023 0.000 1.083 19 L CA 1.734 56.598 54.840 0.040 0.000 0.752 19 L CB -1.002 41.125 42.059 0.113 0.000 0.899 19 L HN 0.453 nan 8.230 nan 0.000 0.433 20 T N -0.689 113.866 114.554 0.001 0.000 2.622 20 T HA -0.213 4.140 4.350 0.005 0.000 0.266 20 T C 1.695 176.376 174.700 -0.032 0.000 1.047 20 T CA 1.501 63.600 62.100 -0.002 0.000 1.159 20 T CB -0.263 68.600 68.868 -0.007 0.000 0.863 20 T HN 0.387 nan 8.240 nan 0.000 0.422 21 E N 0.796 120.959 120.200 -0.062 0.000 2.049 21 E HA -0.130 4.223 4.350 0.005 0.000 0.198 21 E C 2.307 178.823 176.600 -0.140 0.000 1.007 21 E CA 1.136 57.487 56.400 -0.081 0.000 0.809 21 E CB -0.368 29.283 29.700 -0.081 0.000 0.749 21 E HN 0.401 nan 8.360 nan 0.000 0.450 22 L N -0.800 120.248 121.223 -0.292 0.000 2.072 22 L HA -0.155 4.188 4.340 0.005 0.000 0.205 22 L C 1.653 178.286 176.870 -0.394 0.000 1.079 22 L CA 1.024 55.526 54.840 -0.562 0.000 0.752 22 L CB 0.011 41.321 42.059 -1.249 0.000 0.906 22 L HN 0.186 nan 8.230 nan 0.000 0.436 23 Y N -1.517 118.793 120.300 0.017 0.000 2.499 23 Y HA 0.357 4.910 4.550 0.005 0.000 0.253 23 Y C 1.559 177.458 175.900 -0.002 0.000 1.105 23 Y CA -0.302 57.802 58.100 0.006 0.000 1.240 23 Y CB 0.092 38.568 38.460 0.027 0.000 1.289 23 Y HN 0.117 nan 8.280 nan 0.000 0.534 24 G N 1.464 110.330 108.800 0.109 0.000 2.179 24 G HA2 -0.318 3.645 3.960 0.005 0.000 0.257 24 G HA3 -0.318 3.645 3.960 0.005 0.000 0.257 24 G C 0.167 175.105 174.900 0.064 0.000 1.010 24 G CA 0.169 45.307 45.100 0.063 0.000 0.736 24 G HN 0.334 nan 8.290 nan 0.000 0.513 25 I N 1.303 121.927 120.570 0.090 0.000 2.598 25 I HA 0.313 4.486 4.170 0.005 0.000 0.284 25 I C 1.320 177.453 176.117 0.027 0.000 1.140 25 I CA 0.250 61.588 61.300 0.063 0.000 1.420 25 I CB 0.844 38.895 38.000 0.086 0.000 1.387 25 I HN 0.384 nan 8.210 nan 0.000 0.553 26 A N 5.700 128.527 122.820 0.012 0.000 2.477 26 A HA 0.189 4.512 4.320 0.005 0.000 0.246 26 A C 0.327 177.904 177.584 -0.012 0.000 1.078 26 A CA -0.073 51.964 52.037 -0.001 0.000 0.770 26 A CB 0.021 19.018 19.000 -0.005 0.000 1.011 26 A HN 0.767 nan 8.150 nan 0.000 0.494 27 N N 2.353 121.044 118.700 -0.015 0.000 2.673 27 N HA 0.233 4.976 4.740 0.005 0.000 0.265 27 N C -1.989 173.508 175.510 -0.022 0.000 1.709 27 N CA -1.187 51.848 53.050 -0.025 0.000 0.792 27 N CB 0.933 39.404 38.487 -0.027 0.000 1.286 27 N HN 0.287 nan 8.380 nan 0.000 0.506 28 P HA -0.152 nan 4.420 nan 0.000 0.216 28 P C 0.646 177.934 177.300 -0.020 0.000 1.150 28 P CA 1.254 64.343 63.100 -0.018 0.000 0.837 28 P CB 0.469 32.159 31.700 -0.016 0.000 0.786 29 Q N -0.916 118.869 119.800 -0.025 0.000 2.451 29 Q HA 0.004 4.347 4.340 0.005 0.000 0.206 29 Q C 0.550 176.534 176.000 -0.027 0.000 0.947 29 Q CA 0.406 56.194 55.803 -0.026 0.000 0.937 29 Q CB -0.393 28.327 28.738 -0.031 0.000 1.025 29 Q HN 0.317 nan 8.270 nan 0.000 0.511 30 Q N 0.443 120.226 119.800 -0.028 0.000 2.468 30 Q HA -0.166 4.177 4.340 0.005 0.000 0.289 30 Q C -0.534 175.445 176.000 -0.035 0.000 1.299 30 Q CA 0.640 56.426 55.803 -0.027 0.000 0.838 30 Q CB -1.463 27.264 28.738 -0.018 0.000 1.195 30 Q HN 0.493 nan 8.270 nan 0.000 0.456 31 Q N 0.761 120.532 119.800 -0.049 0.000 2.392 31 Q HA 0.220 4.562 4.340 0.005 0.000 0.262 31 Q C -1.898 174.055 176.000 -0.077 0.000 1.003 31 Q CA -1.224 54.540 55.803 -0.066 0.000 0.888 31 Q CB 0.326 29.014 28.738 -0.085 0.000 1.260 31 Q HN 0.136 nan 8.270 nan 0.000 0.435 32 P HA 0.067 nan 4.420 nan 0.000 0.271 32 P C -0.731 176.463 177.300 -0.177 0.000 1.226 32 P CA 0.387 63.421 63.100 -0.111 0.000 0.765 32 P CB 0.360 31.994 31.700 -0.109 0.000 0.835 33 M N 3.181 122.682 119.600 -0.166 0.000 2.060 33 M HA 0.332 4.815 4.480 0.005 0.000 0.342 33 M C 1.139 177.290 176.300 -0.250 0.000 1.031 33 M CA -0.624 54.553 55.300 -0.204 0.000 0.981 33 M CB 1.637 34.163 32.600 -0.123 0.000 1.376 33 M HN 0.324 nan 8.290 nan 0.000 0.397 34 A N 3.150 125.703 122.820 -0.445 0.000 1.874 34 A HA 0.078 4.401 4.320 0.005 0.000 0.214 34 A C 0.577 178.022 177.584 -0.231 0.000 1.189 34 A CA 1.086 52.758 52.037 -0.609 0.000 0.615 34 A CB 0.267 18.420 19.000 -1.411 0.000 0.830 34 A HN 0.738 nan 8.150 nan 0.000 0.443 35 E N -1.236 118.839 120.200 -0.207 0.000 2.292 35 E HA 0.489 4.842 4.350 0.005 0.000 0.272 35 E C -1.901 174.670 176.600 -0.047 0.000 0.881 35 E CA -0.839 55.573 56.400 0.021 0.000 0.754 35 E CB 2.125 31.992 29.700 0.278 0.000 1.201 35 E HN 0.182 nan 8.360 nan 0.000 0.425 36 L N 2.882 124.137 121.223 0.053 0.000 2.272 36 L HA 0.443 4.786 4.340 0.005 0.000 0.289 36 L C -1.561 175.436 176.870 0.212 0.000 1.032 36 L CA -0.329 54.534 54.840 0.039 0.000 0.810 36 L CB 0.247 42.301 42.059 -0.008 0.000 1.205 36 L HN 0.474 nan 8.230 nan 0.000 0.422 37 W N 6.569 127.807 121.300 -0.104 0.000 2.390 37 W HA 0.549 5.212 4.660 0.004 0.000 0.312 37 W C -0.545 175.947 176.519 -0.046 0.000 1.123 37 W CA -0.952 56.349 57.345 -0.074 0.000 1.202 37 W CB 1.150 30.578 29.460 -0.052 0.000 1.251 37 W HN 0.389 nan 8.180 nan 0.000 0.511 38 M N 4.212 123.900 119.600 0.147 0.000 1.999 38 M HA 0.570 5.053 4.480 0.005 0.000 0.299 38 M C 0.456 176.880 176.300 0.207 0.000 0.900 38 M CA 0.054 55.449 55.300 0.159 0.000 0.904 38 M CB 1.315 33.990 32.600 0.125 0.000 1.477 38 M HN 0.573 nan 8.290 nan 0.000 0.403 39 G N 1.440 110.335 108.800 0.159 0.000 2.452 39 G HA2 0.545 4.508 3.960 0.005 0.000 0.224 39 G HA3 0.545 4.508 3.960 0.005 0.000 0.224 39 G C -1.709 173.209 174.900 0.030 0.000 1.208 39 G CA -0.031 45.126 45.100 0.096 0.000 0.946 39 G HN 0.542 nan 8.290 nan 0.000 0.481 40 A N -0.344 122.464 122.820 -0.019 0.000 2.674 40 A HA 0.533 4.856 4.320 0.005 0.000 0.286 40 A C 0.208 177.794 177.584 0.003 0.000 0.980 40 A CA -0.131 51.884 52.037 -0.036 0.000 1.028 40 A CB -0.531 18.393 19.000 -0.126 0.000 1.199 40 A HN 0.813 nan 8.150 nan 0.000 0.499 41 H N 2.106 121.166 119.070 -0.017 0.000 2.964 41 H HA 0.071 4.630 4.556 0.005 0.000 0.328 41 H C -1.529 173.845 175.328 0.078 0.000 1.030 41 H CA -0.313 55.737 56.048 0.004 0.000 1.445 41 H CB 1.393 31.134 29.762 -0.035 0.000 1.449 41 H HN 0.213 nan 8.280 nan 0.000 0.581 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 0.855 178.225 177.300 0.118 0.000 1.158 42 P CA 0.821 63.877 63.100 -0.073 0.000 0.769 42 P CB 0.440 32.052 31.700 -0.147 0.000 0.807 43 K N -0.635 120.012 120.400 0.410 0.000 2.393 43 K HA 0.173 4.495 4.320 0.005 0.000 0.193 43 K C 0.477 177.273 176.600 0.327 0.000 1.026 43 K CA 0.307 56.843 56.287 0.415 0.000 1.064 43 K CB 0.252 33.047 32.500 0.492 0.000 0.833 43 K HN -0.029 nan 8.250 nan 0.000 0.521 44 S N 0.431 116.367 115.700 0.394 0.000 2.908 44 S HA 0.014 4.487 4.470 0.005 0.000 0.140 44 S C -0.921 173.856 174.600 0.294 0.000 0.890 44 S CA -0.389 57.953 58.200 0.236 0.000 0.995 44 S CB -0.027 63.206 63.200 0.055 0.000 1.660 44 S HN 0.170 nan 8.310 nan 0.000 0.507 45 S N 2.035 117.850 115.700 0.190 0.000 2.579 45 S HA 0.568 5.041 4.470 0.005 0.000 0.275 45 S C 0.699 175.360 174.600 0.101 0.000 1.345 45 S CA 0.059 58.342 58.200 0.138 0.000 1.031 45 S CB 0.726 63.961 63.200 0.057 0.000 0.892 45 S HN 0.659 nan 8.310 nan 0.000 0.529 46 S N 2.610 118.361 115.700 0.084 0.000 2.589 46 S HA 0.388 4.861 4.470 0.005 0.000 0.265 46 S C 0.090 174.693 174.600 0.006 0.000 1.342 46 S CA -0.397 57.835 58.200 0.054 0.000 1.005 46 S CB 0.233 63.470 63.200 0.062 0.000 0.909 46 S HN 0.720 nan 8.310 nan 0.000 0.555 47 R N 0.563 121.066 120.500 0.006 0.000 2.795 47 R HA 0.696 5.039 4.340 0.005 0.000 0.275 47 R C -0.557 175.740 176.300 -0.005 0.000 0.981 47 R CA -0.754 55.340 56.100 -0.011 0.000 0.917 47 R CB 1.235 31.533 30.300 -0.003 0.000 1.202 47 R HN 0.662 nan 8.270 nan 0.000 0.469 48 I N -2.286 118.276 120.570 -0.013 0.000 3.108 48 I HA 0.633 4.805 4.170 0.005 0.000 0.312 48 I C -0.319 175.802 176.117 0.006 0.000 1.095 48 I CA -1.012 60.291 61.300 0.005 0.000 1.000 48 I CB 2.530 40.532 38.000 0.003 0.000 1.229 48 I HN 0.576 nan 8.210 nan 0.000 0.454 49 T N -0.859 113.704 114.554 0.015 0.000 2.772 49 T HA 0.510 4.863 4.350 0.005 0.000 0.288 49 T C 0.897 175.605 174.700 0.013 0.000 0.994 49 T CA 0.023 62.130 62.100 0.011 0.000 0.951 49 T CB 1.164 70.039 68.868 0.012 0.000 0.933 49 T HN 0.974 nan 8.240 nan 0.000 0.447 50 T N 2.270 116.829 114.554 0.009 0.000 2.565 50 T HA 0.299 4.652 4.350 0.005 0.000 0.265 50 T C 1.008 175.715 174.700 0.012 0.000 1.082 50 T CA 2.113 64.219 62.100 0.010 0.000 1.173 50 T CB -0.759 68.112 68.868 0.006 0.000 0.864 50 T HN 2.141 nan 8.240 nan 0.000 0.425 54 E N -0.296 119.906 120.200 0.003 0.000 2.242 54 E HA 0.771 5.124 4.350 0.005 0.000 0.275 54 E C -0.162 176.439 176.600 0.001 0.000 1.002 54 E CA -0.448 55.953 56.400 0.002 0.000 0.841 54 E CB 1.579 31.280 29.700 0.001 0.000 1.109 54 E HN 0.207 nan 8.360 nan 0.000 0.394 55 T N 0.935 115.489 114.554 -0.000 0.000 2.817 55 T HA 0.454 4.807 4.350 0.005 0.000 0.293 55 T C -0.671 174.026 174.700 -0.004 0.000 0.964 55 T CA -0.039 62.060 62.100 -0.001 0.000 1.085 55 T CB 0.387 69.254 68.868 -0.002 0.000 0.921 55 T HN 0.707 nan 8.240 nan 0.000 0.502 56 V N 4.700 124.610 119.914 -0.008 0.000 2.735 56 V HA 0.677 4.800 4.120 0.005 0.000 0.310 56 V C 0.122 176.202 176.094 -0.023 0.000 1.061 56 V CA -0.803 61.490 62.300 -0.013 0.000 0.913 56 V CB 2.234 34.049 31.823 -0.014 0.000 1.005 56 V HN 0.963 nan 8.190 nan 0.000 0.428 57 S N 4.796 120.482 115.700 -0.023 0.000 2.563 57 S HA 0.019 4.492 4.470 0.005 0.000 0.294 57 S C 0.911 175.472 174.600 -0.065 0.000 1.279 57 S CA 0.480 58.661 58.200 -0.031 0.000 1.069 57 S CB 0.539 63.727 63.200 -0.019 0.000 0.828 57 S HN 1.017 nan 8.310 nan 0.000 0.497 58 L N 6.054 127.219 121.223 -0.097 0.000 2.093 58 L HA 0.066 4.408 4.340 0.005 0.000 0.208 58 L C 2.485 179.241 176.870 -0.191 0.000 1.085 58 L CA 1.875 56.598 54.840 -0.196 0.000 0.755 58 L CB -0.713 41.182 42.059 -0.273 0.000 0.904 58 L HN 0.875 nan 8.230 nan 0.000 0.435 59 R N -0.456 119.973 120.500 -0.119 0.000 2.083 59 R HA -0.193 4.150 4.340 0.005 0.000 0.237 59 R C 1.871 178.126 176.300 -0.074 0.000 1.137 59 R CA 2.022 58.065 56.100 -0.095 0.000 0.951 59 R CB -0.354 29.912 30.300 -0.056 0.000 0.851 59 R HN 0.413 nan 8.270 nan 0.000 0.434 60 D N 0.045 120.412 120.400 -0.056 0.000 2.144 60 D HA -0.135 4.507 4.640 0.005 0.000 0.199 60 D C 1.635 177.909 176.300 -0.043 0.000 0.984 60 D CA 1.518 55.494 54.000 -0.039 0.000 0.834 60 D CB -0.191 40.593 40.800 -0.027 0.000 0.955 60 D HN 0.419 nan 8.370 nan 0.000 0.465 61 A N 0.224 123.006 122.820 -0.063 0.000 1.968 61 A HA -0.046 4.276 4.320 0.005 0.000 0.217 61 A C 2.319 179.873 177.584 -0.050 0.000 1.169 61 A CA 0.526 52.530 52.037 -0.055 0.000 0.638 61 A CB -0.485 18.470 19.000 -0.076 0.000 0.812 61 A HN 0.168 nan 8.150 nan 0.000 0.446 62 I N -0.737 119.784 120.570 -0.082 0.000 2.202 62 I HA -0.233 3.939 4.170 0.005 0.000 0.242 62 I C 2.487 178.595 176.117 -0.016 0.000 1.091 62 I CA 1.716 62.987 61.300 -0.049 0.000 1.368 62 I CB -0.239 37.710 38.000 -0.086 0.000 1.058 62 I HN 0.456 nan 8.210 nan 0.000 0.410 63 E N 0.838 121.023 120.200 -0.026 0.000 2.160 63 E HA -0.212 4.141 4.350 0.005 0.000 0.195 63 E C 2.164 178.763 176.600 -0.002 0.000 0.991 63 E CA 1.212 57.604 56.400 -0.012 0.000 0.810 63 E CB 0.205 29.895 29.700 -0.017 0.000 0.742 63 E HN 0.144 nan 8.360 nan 0.000 0.466 64 K N 0.030 120.429 120.400 -0.002 0.000 2.366 64 K HA 0.097 4.419 4.320 0.005 0.000 0.198 64 K C 0.394 177.002 176.600 0.014 0.000 1.044 64 K CA 0.746 57.036 56.287 0.005 0.000 0.973 64 K CB -0.097 32.405 32.500 0.003 0.000 0.767 64 K HN 0.319 nan 8.250 nan 0.000 0.475 65 N N -0.043 118.668 118.700 0.019 0.000 2.622 65 N HA 0.203 4.945 4.740 0.005 0.000 0.304 65 N C 0.140 175.677 175.510 0.045 0.000 1.844 65 N CA -0.129 52.941 53.050 0.033 0.000 0.886 65 N CB 0.992 39.504 38.487 0.042 0.000 1.366 65 N HN 0.147 nan 8.380 nan 0.000 0.491 66 K N 0.407 120.829 120.400 0.037 0.000 2.044 66 K HA -0.089 4.234 4.320 0.005 0.000 0.210 66 K C 1.490 178.125 176.600 0.059 0.000 1.049 66 K CA 1.642 57.956 56.287 0.045 0.000 0.927 66 K CB 0.140 32.660 32.500 0.034 0.000 0.713 66 K HN 0.109 nan 8.250 nan 0.000 0.443 67 T N 0.617 115.201 114.554 0.050 0.000 2.812 67 T HA -0.051 4.302 4.350 0.005 0.000 0.264 67 T C 1.930 176.667 174.700 0.062 0.000 1.042 67 T CA 1.134 63.266 62.100 0.053 0.000 1.140 67 T CB -0.165 68.727 68.868 0.039 0.000 0.870 67 T HN 0.309 nan 8.240 nan 0.000 0.445 68 A N 1.177 124.032 122.820 0.058 0.000 1.933 68 A HA -0.018 4.305 4.320 0.005 0.000 0.218 68 A C 2.273 179.907 177.584 0.084 0.000 1.175 68 A CA 1.435 53.509 52.037 0.061 0.000 0.628 68 A CB -0.568 18.464 19.000 0.053 0.000 0.814 68 A HN 0.445 nan 8.150 nan 0.000 0.444 69 M N -1.379 118.289 119.600 0.114 0.000 2.394 69 M HA 0.160 4.643 4.480 0.005 0.000 0.266 69 M C 1.616 178.037 176.300 0.202 0.000 1.098 69 M CA 0.878 56.294 55.300 0.192 0.000 1.149 69 M CB 0.004 32.750 32.600 0.244 0.000 1.369 69 M HN 0.320 nan 8.290 nan 0.000 0.450 70 L N -0.697 120.616 121.223 0.150 0.000 2.513 70 L HA 0.329 4.672 4.340 0.005 0.000 0.222 70 L C 0.782 177.728 176.870 0.126 0.000 1.096 70 L CA -0.110 54.816 54.840 0.144 0.000 0.857 70 L CB -0.085 42.047 42.059 0.120 0.000 1.026 70 L HN 0.423 nan 8.230 nan 0.000 0.469 71 G N 0.636 109.499 108.800 0.105 0.000 2.705 71 G HA2 -0.222 3.741 3.960 0.005 0.000 0.686 71 G HA3 -0.222 3.741 3.960 0.005 0.000 0.686 71 G C 0.301 175.252 174.900 0.085 0.000 1.285 71 G CA -0.029 45.131 45.100 0.099 0.000 0.800 71 G HN 0.182 nan 8.290 nan 0.000 0.611 72 E N 0.581 120.820 120.200 0.066 0.000 2.077 72 E HA -0.129 4.224 4.350 0.005 0.000 0.193 72 E C 2.828 179.451 176.600 0.040 0.000 0.989 72 E CA 1.988 58.415 56.400 0.044 0.000 0.800 72 E CB -0.233 29.484 29.700 0.028 0.000 0.746 72 E HN 1.077 nan 8.360 nan 0.000 0.452 73 A N 0.774 123.622 122.820 0.047 0.000 1.869 73 A HA -0.212 4.110 4.320 0.005 0.000 0.218 73 A C 2.478 180.102 177.584 0.067 0.000 1.203 73 A CA 2.075 54.137 52.037 0.041 0.000 0.638 73 A CB -1.032 18.002 19.000 0.058 0.000 0.831 73 A HN 0.238 nan 8.150 nan 0.000 0.450 74 V N -0.385 119.615 119.914 0.142 0.000 2.427 74 V HA -0.188 3.935 4.120 0.005 0.000 0.248 74 V C 3.028 179.235 176.094 0.188 0.000 1.051 74 V CA 1.863 64.313 62.300 0.251 0.000 1.048 74 V CB -1.116 30.858 31.823 0.251 0.000 0.666 74 V HN 0.659 nan 8.190 nan 0.000 0.456 75 A N 0.245 123.130 122.820 0.108 0.000 1.933 75 A HA -0.203 4.119 4.320 0.005 0.000 0.218 75 A C 2.008 179.610 177.584 0.029 0.000 1.175 75 A CA 2.010 54.091 52.037 0.072 0.000 0.628 75 A CB -0.519 18.514 19.000 0.055 0.000 0.814 75 A HN 0.583 nan 8.150 nan 0.000 0.444 76 N N -0.882 117.817 118.700 -0.001 0.000 2.376 76 N HA -0.003 4.740 4.740 0.005 0.000 0.177 76 N C 1.758 177.190 175.510 -0.130 0.000 1.024 76 N CA 0.518 53.540 53.050 -0.048 0.000 0.893 76 N CB -0.196 38.266 38.487 -0.041 0.000 0.980 76 N HN 0.343 nan 8.380 nan 0.000 0.439 77 R N -0.531 119.835 120.500 -0.223 0.000 2.080 77 R HA 0.157 4.500 4.340 0.005 0.000 0.222 77 R C 1.017 176.879 176.300 -0.730 0.000 1.107 77 R CA 0.871 56.624 56.100 -0.579 0.000 0.980 77 R CB -0.213 29.524 30.300 -0.938 0.000 0.879 77 R HN 0.270 nan 8.270 nan 0.000 0.439 78 F N -1.750 118.191 119.950 -0.015 0.000 2.711 78 F HA 0.318 4.848 4.527 0.005 0.000 0.296 78 F C 1.419 177.206 175.800 -0.023 0.000 1.096 78 F CA 0.422 58.409 58.000 -0.022 0.000 1.280 78 F CB 0.077 39.064 39.000 -0.022 0.000 1.060 78 F HN 0.193 nan 8.300 nan 0.000 0.608 79 G N 1.156 110.041 108.800 0.141 0.000 2.148 79 G HA2 -0.234 3.729 3.960 0.005 0.000 0.254 79 G HA3 -0.234 3.729 3.960 0.005 0.000 0.254 79 G C 0.006 174.944 174.900 0.064 0.000 0.981 79 G CA 0.543 45.687 45.100 0.074 0.000 0.670 79 G HN 0.553 nan 8.290 nan 0.000 0.528 80 E N -2.213 118.038 120.200 0.084 0.000 2.429 80 E HA 0.502 4.855 4.350 0.005 0.000 0.277 80 E C -0.927 175.647 176.600 -0.042 0.000 1.130 80 E CA -1.295 55.111 56.400 0.011 0.000 0.875 80 E CB 0.240 29.930 29.700 -0.017 0.000 1.443 80 E HN 0.660 nan 8.360 nan 0.000 0.444 81 L N 2.155 123.295 121.223 -0.139 0.000 2.530 81 L HA 0.239 4.582 4.340 0.005 0.000 0.273 81 L C -1.928 174.700 176.870 -0.403 0.000 1.141 81 L CA -1.403 53.246 54.840 -0.318 0.000 0.905 81 L CB 0.536 42.370 42.059 -0.374 0.000 1.202 81 L HN 0.447 nan 8.230 nan 0.000 0.473 82 P HA 0.099 nan 4.420 nan 0.000 0.255 82 P C -1.065 176.132 177.300 -0.172 0.000 1.301 82 P CA 0.277 63.118 63.100 -0.432 0.000 0.817 82 P CB -0.498 30.659 31.700 -0.906 0.000 1.259 83 F N -2.336 117.560 119.950 -0.090 0.000 2.608 83 F HA 0.638 5.168 4.527 0.005 0.000 0.309 83 F C -1.453 174.266 175.800 -0.135 0.000 1.103 83 F CA -2.060 55.869 58.000 -0.119 0.000 0.954 83 F CB 0.904 39.793 39.000 -0.185 0.000 1.267 83 F HN -0.384 nan 8.300 nan 0.000 0.444 84 L N 4.017 125.265 121.223 0.041 0.000 2.296 84 L HA 0.597 4.940 4.340 0.005 0.000 0.286 84 L C -1.562 175.317 176.870 0.016 0.000 1.023 84 L CA -0.701 54.119 54.840 -0.033 0.000 0.812 84 L CB 1.153 43.056 42.059 -0.259 0.000 1.223 84 L HN 0.692 nan 8.230 nan 0.000 0.421 85 F N 5.251 125.135 119.950 -0.111 0.000 2.444 85 F HA 0.599 5.129 4.527 0.004 0.000 0.342 85 F C -0.513 175.177 175.800 -0.184 0.000 1.121 85 F CA -0.959 56.933 58.000 -0.181 0.000 0.997 85 F CB 1.042 39.982 39.000 -0.101 0.000 1.130 85 F HN 0.455 nan 8.300 nan 0.000 0.454 86 K N 4.229 124.477 120.400 -0.254 0.000 2.426 86 K HA 0.633 4.956 4.320 0.005 0.000 0.251 86 K C -1.585 174.778 176.600 -0.396 0.000 0.941 86 K CA -1.052 55.084 56.287 -0.251 0.000 0.808 86 K CB 2.884 35.340 32.500 -0.074 0.000 1.265 86 K HN 0.318 nan 8.250 nan 0.000 0.432 87 V N 3.832 123.582 119.914 -0.273 0.000 2.350 87 V HA 0.247 4.370 4.120 0.005 0.000 0.276 87 V C -0.730 175.368 176.094 0.006 0.000 1.028 87 V CA -0.830 61.364 62.300 -0.176 0.000 0.860 87 V CB 0.969 32.724 31.823 -0.113 0.000 0.990 87 V HN 0.484 nan 8.190 nan 0.000 0.453 88 L N 5.356 126.596 121.223 0.028 0.000 2.289 88 L HA 0.481 4.824 4.340 0.005 0.000 0.285 88 L C -0.100 176.889 176.870 0.198 0.000 1.049 88 L CA -0.053 54.895 54.840 0.181 0.000 0.804 88 L CB 1.212 43.370 42.059 0.165 0.000 1.195 88 L HN 0.704 nan 8.230 nan 0.000 0.428 89 C N 3.652 123.111 119.300 0.265 0.000 2.317 89 C HA 0.668 5.131 4.460 0.005 0.000 0.306 89 C C 0.738 175.947 174.990 0.366 0.000 1.087 89 C CA -1.399 57.761 59.018 0.236 0.000 1.529 89 C CB -0.180 27.630 27.740 0.115 0.000 1.880 89 C HN 0.841 nan 8.230 nan 0.000 0.417 90 A N 1.865 124.915 122.820 0.383 0.000 2.437 90 A HA 0.557 4.880 4.320 0.005 0.000 0.303 90 A C 1.215 178.913 177.584 0.191 0.000 1.324 90 A CA 0.239 52.487 52.037 0.352 0.000 0.983 90 A CB 0.116 19.221 19.000 0.175 0.000 1.142 90 A HN 1.096 nan 8.150 nan 0.000 0.541 91 A N 2.530 125.469 122.820 0.198 0.000 2.218 91 A HA 0.261 4.584 4.320 0.005 0.000 0.209 91 A C 0.855 178.438 177.584 -0.001 0.000 1.168 91 A CA 0.577 52.672 52.037 0.097 0.000 0.804 91 A CB 0.103 19.163 19.000 0.100 0.000 0.834 91 A HN 0.804 nan 8.150 nan 0.000 0.482 92 Q N -0.708 119.065 119.800 -0.045 0.000 2.456 92 Q HA 0.398 4.741 4.340 0.005 0.000 0.283 92 Q C -3.023 172.815 176.000 -0.270 0.000 1.084 92 Q CA -2.325 53.243 55.803 -0.391 0.000 0.801 92 Q CB 2.296 30.832 28.738 -0.336 0.000 1.434 92 Q HN 0.014 nan 8.270 nan 0.000 0.419 93 P HA 0.227 nan 4.420 nan 0.000 0.280 93 P C -0.975 176.271 177.300 -0.090 0.000 1.244 93 P CA -0.112 62.904 63.100 -0.141 0.000 0.784 93 P CB 0.619 32.301 31.700 -0.030 0.000 0.913 94 L N 0.945 122.051 121.223 -0.196 0.000 2.365 94 L HA 0.504 4.847 4.340 0.005 0.000 0.267 94 L C 0.804 177.483 176.870 -0.318 0.000 1.033 94 L CA -1.030 53.628 54.840 -0.305 0.000 0.802 94 L CB 0.928 42.687 42.059 -0.499 0.000 1.267 94 L HN 0.356 nan 8.230 nan 0.000 0.457 95 S N 0.253 115.748 115.700 -0.341 0.000 2.568 95 S HA 0.298 4.771 4.470 0.005 0.000 0.282 95 S C -0.118 174.245 174.600 -0.395 0.000 1.338 95 S CA -0.645 57.334 58.200 -0.369 0.000 1.045 95 S CB 0.074 63.098 63.200 -0.295 0.000 0.873 95 S HN 0.367 nan 8.310 nan 0.000 0.516 96 I N 2.332 122.672 120.570 -0.384 0.000 2.648 96 I HA 0.141 4.314 4.170 0.005 0.000 0.284 96 I C 0.731 176.584 176.117 -0.441 0.000 1.153 96 I CA 0.239 61.301 61.300 -0.397 0.000 1.426 96 I CB 0.136 37.956 38.000 -0.299 0.000 1.381 96 I HN 0.653 nan 8.210 nan 0.000 0.571 97 Q N 4.675 124.086 119.800 -0.648 0.000 2.389 97 Q HA 0.690 5.033 4.340 0.005 0.000 0.277 97 Q C -1.468 174.059 176.000 -0.789 0.000 1.082 97 Q CA -0.859 54.523 55.803 -0.701 0.000 0.810 97 Q CB 3.408 31.668 28.738 -0.798 0.000 1.374 97 Q HN 0.395 nan 8.270 nan 0.000 0.422 98 V N 1.474 121.076 119.914 -0.521 0.000 2.656 98 V HA 0.355 4.478 4.120 0.005 0.000 0.307 98 V C -1.027 174.879 176.094 -0.314 0.000 1.051 98 V CA -0.875 61.204 62.300 -0.367 0.000 0.893 98 V CB 1.915 33.618 31.823 -0.199 0.000 0.999 98 V HN 0.711 nan 8.190 nan 0.000 0.426 99 H N 3.771 122.847 119.070 0.009 0.000 2.541 99 H HA 0.403 4.962 4.556 0.005 0.000 0.316 99 H C -2.586 172.752 175.328 0.016 0.000 1.043 99 H CA -2.438 53.632 56.048 0.037 0.000 1.232 99 H CB 1.737 31.584 29.762 0.141 0.000 1.406 99 H HN 0.377 nan 8.280 nan 0.000 0.469 100 P HA -0.072 nan 4.420 nan 0.000 0.269 100 P C 0.360 177.704 177.300 0.073 0.000 1.215 100 P CA -0.286 62.885 63.100 0.120 0.000 0.780 100 P CB 0.761 32.608 31.700 0.244 0.000 0.898 101 N N 1.469 120.168 118.700 -0.000 0.000 2.263 101 N HA 0.000 4.743 4.740 0.005 0.000 0.239 101 N C 1.073 176.633 175.510 0.083 0.000 1.317 101 N CA -0.040 52.975 53.050 -0.058 0.000 0.909 101 N CB 0.113 38.573 38.487 -0.046 0.000 1.171 101 N HN 0.311 nan 8.380 nan 0.000 0.492 102 K N -0.067 120.393 120.400 0.100 0.000 1.987 102 K HA -0.244 4.079 4.320 0.005 0.000 0.216 102 K C 2.029 178.683 176.600 0.089 0.000 1.051 102 K CA 1.404 57.763 56.287 0.119 0.000 0.942 102 K CB -0.202 32.360 32.500 0.103 0.000 0.722 102 K HN 0.576 nan 8.250 nan 0.000 0.444 103 R N 0.475 121.015 120.500 0.067 0.000 2.122 103 R HA -0.199 4.144 4.340 0.005 0.000 0.236 103 R C 1.877 178.214 176.300 0.062 0.000 1.129 103 R CA 2.310 58.443 56.100 0.056 0.000 0.925 103 R CB -0.435 29.891 30.300 0.045 0.000 0.850 103 R HN 0.341 nan 8.270 nan 0.000 0.431 104 N N 0.101 118.847 118.700 0.077 0.000 2.381 104 N HA -0.079 4.664 4.740 0.005 0.000 0.182 104 N C 1.692 177.275 175.510 0.122 0.000 1.025 104 N CA 1.233 54.336 53.050 0.089 0.000 0.888 104 N CB -0.094 38.465 38.487 0.120 0.000 0.965 104 N HN 0.219 nan 8.380 nan 0.000 0.438 105 S N 1.175 116.986 115.700 0.184 0.000 2.357 105 S HA -0.061 4.412 4.470 0.005 0.000 0.221 105 S C 1.723 176.411 174.600 0.146 0.000 1.031 105 S CA 0.779 59.141 58.200 0.269 0.000 0.982 105 S CB -0.070 63.282 63.200 0.254 0.000 0.853 105 S HN 0.415 nan 8.310 nan 0.000 0.458 106 E N 0.988 121.247 120.200 0.098 0.000 2.070 106 E HA -0.163 4.189 4.350 0.005 0.000 0.197 106 E C 1.965 178.611 176.600 0.078 0.000 1.004 106 E CA 1.322 57.785 56.400 0.104 0.000 0.805 106 E CB -0.363 29.379 29.700 0.071 0.000 0.744 106 E HN 0.451 nan 8.360 nan 0.000 0.451 107 I N 0.796 121.364 120.570 -0.005 0.000 2.179 107 I HA -0.203 3.970 4.170 0.005 0.000 0.242 107 I C 2.544 178.539 176.117 -0.203 0.000 1.088 107 I CA 1.343 62.602 61.300 -0.068 0.000 1.357 107 I CB -0.479 37.487 38.000 -0.057 0.000 1.051 107 I HN 0.176 nan 8.210 nan 0.000 0.409 108 G N 0.172 108.688 108.800 -0.474 0.000 2.402 108 G HA2 -0.288 3.675 3.960 0.005 0.000 0.216 108 G HA3 -0.288 3.675 3.960 0.005 0.000 0.216 108 G C 1.604 176.141 174.900 -0.606 0.000 1.162 108 G CA 0.372 44.774 45.100 -1.164 0.000 0.777 108 G HN 0.298 nan 8.290 nan 0.000 0.539 109 F N 2.502 122.233 119.950 -0.363 0.000 2.095 109 F HA -0.012 4.518 4.527 0.005 0.000 0.298 109 F C 2.787 178.557 175.800 -0.050 0.000 1.104 109 F CA 1.463 59.437 58.000 -0.044 0.000 1.232 109 F CB -0.341 38.685 39.000 0.044 0.000 0.987 109 F HN 0.223 nan 8.300 nan 0.000 0.475 110 A N -0.095 122.704 122.820 -0.034 0.000 1.930 110 A HA -0.171 4.152 4.320 0.005 0.000 0.217 110 A C 2.285 179.794 177.584 -0.125 0.000 1.175 110 A CA 1.655 53.634 52.037 -0.097 0.000 0.627 110 A CB -0.653 18.343 19.000 -0.006 0.000 0.815 110 A HN 0.436 nan 8.150 nan 0.000 0.443 111 K N -0.317 120.008 120.400 -0.125 0.000 2.026 111 K HA -0.151 4.171 4.320 0.005 0.000 0.208 111 K C 1.996 178.544 176.600 -0.087 0.000 1.048 111 K CA 1.670 57.898 56.287 -0.098 0.000 0.929 111 K CB -0.190 32.248 32.500 -0.104 0.000 0.713 111 K HN 0.611 nan 8.250 nan 0.000 0.439 112 E N 0.446 120.588 120.200 -0.097 0.000 2.106 112 E HA -0.144 4.209 4.350 0.005 0.000 0.192 112 E C 1.813 178.349 176.600 -0.106 0.000 0.984 112 E CA 0.703 57.071 56.400 -0.053 0.000 0.806 112 E CB -0.057 29.657 29.700 0.023 0.000 0.750 112 E HN 0.266 nan 8.360 nan 0.000 0.458 113 N N 1.012 119.587 118.700 -0.209 0.000 2.142 113 N HA -0.106 4.637 4.740 0.005 0.000 0.186 113 N C 1.792 177.227 175.510 -0.124 0.000 1.023 113 N CA 1.215 54.133 53.050 -0.220 0.000 0.852 113 N CB -0.311 37.956 38.487 -0.366 0.000 0.998 113 N HN 0.118 nan 8.380 nan 0.000 0.424 114 A N 0.936 123.695 122.820 -0.101 0.000 1.940 114 A HA -0.022 4.301 4.320 0.005 0.000 0.219 114 A C 2.119 179.677 177.584 -0.043 0.000 1.176 114 A CA 1.873 53.874 52.037 -0.061 0.000 0.631 114 A CB -0.684 18.286 19.000 -0.049 0.000 0.814 114 A HN 0.312 nan 8.150 nan 0.000 0.446 115 A N -1.502 121.294 122.820 -0.040 0.000 2.235 115 A HA 0.396 4.719 4.320 0.005 0.000 0.208 115 A C 1.768 179.340 177.584 -0.021 0.000 1.172 115 A CA 1.155 53.178 52.037 -0.023 0.000 0.786 115 A CB -1.210 17.783 19.000 -0.011 0.000 0.804 115 A HN 1.931 nan 8.150 nan 0.000 0.479 116 G N -0.396 108.384 108.800 -0.034 0.000 2.225 116 G HA2 -0.258 3.704 3.960 0.005 0.000 0.267 116 G HA3 -0.258 3.704 3.960 0.005 0.000 0.267 116 G C 0.063 174.953 174.900 -0.017 0.000 1.024 116 G CA 0.427 45.510 45.100 -0.028 0.000 0.784 116 G HN 0.546 nan 8.290 nan 0.000 0.507 117 I N 1.390 121.950 120.570 -0.016 0.000 2.452 117 I HA 0.208 4.381 4.170 0.005 0.000 0.287 117 I C -1.453 174.669 176.117 0.007 0.000 1.079 117 I CA -1.986 59.317 61.300 0.005 0.000 1.387 117 I CB 0.776 38.789 38.000 0.022 0.000 1.404 117 I HN -0.077 nan 8.210 nan 0.000 0.522 118 P HA 0.009 nan 4.420 nan 0.000 0.267 118 P C 0.527 177.856 177.300 0.048 0.000 1.200 118 P CA -0.301 62.816 63.100 0.029 0.000 0.772 118 P CB 0.542 32.263 31.700 0.036 0.000 0.855 119 M N 2.366 122.001 119.600 0.058 0.000 2.267 119 M HA -0.160 4.323 4.480 0.005 0.000 0.263 119 M C 0.328 176.695 176.300 0.111 0.000 1.063 119 M CA 1.819 57.174 55.300 0.092 0.000 1.090 119 M CB -0.810 31.852 32.600 0.104 0.000 1.392 119 M HN 0.285 nan 8.290 nan 0.000 0.422 120 D N -1.249 119.210 120.400 0.098 0.000 2.593 120 D HA 0.385 5.028 4.640 0.005 0.000 0.241 120 D C 0.036 176.391 176.300 0.091 0.000 1.257 120 D CA -0.125 53.941 54.000 0.111 0.000 0.828 120 D CB -0.698 40.175 40.800 0.122 0.000 1.049 120 D HN 0.208 nan 8.370 nan 0.000 0.490 121 A N 0.226 123.092 122.820 0.078 0.000 2.322 121 A HA 0.642 4.965 4.320 0.005 0.000 0.269 121 A C 1.656 179.281 177.584 0.068 0.000 1.094 121 A CA -0.073 52.003 52.037 0.066 0.000 0.807 121 A CB 0.801 19.834 19.000 0.055 0.000 1.047 121 A HN 0.237 nan 8.150 nan 0.000 0.487 122 A N 0.646 123.502 122.820 0.059 0.000 1.972 122 A HA -0.087 4.236 4.320 0.005 0.000 0.219 122 A C 1.581 179.200 177.584 0.060 0.000 1.169 122 A CA 2.055 54.125 52.037 0.056 0.000 0.635 122 A CB -0.542 18.488 19.000 0.049 0.000 0.810 122 A HN 0.825 nan 8.150 nan 0.000 0.446 123 E N -0.314 119.923 120.200 0.062 0.000 2.267 123 E HA -0.099 4.254 4.350 0.005 0.000 0.197 123 E C 1.159 177.810 176.600 0.086 0.000 0.998 123 E CA 0.676 57.119 56.400 0.071 0.000 0.830 123 E CB -0.287 29.450 29.700 0.061 0.000 0.751 123 E HN 0.503 nan 8.360 nan 0.000 0.491 124 R N 1.371 121.922 120.500 0.085 0.000 2.296 124 R HA 0.130 4.473 4.340 0.005 0.000 0.323 124 R C 0.237 176.595 176.300 0.097 0.000 1.067 124 R CA 0.181 56.345 56.100 0.106 0.000 0.946 124 R CB 0.085 30.448 30.300 0.106 0.000 0.991 124 R HN -0.031 nan 8.270 nan 0.000 0.448 125 N N 2.514 121.284 118.700 0.117 0.000 2.397 125 N HA 0.005 4.748 4.740 0.005 0.000 0.190 125 N C -0.855 174.582 175.510 -0.121 0.000 1.099 125 N CA 0.452 53.491 53.050 -0.019 0.000 0.876 125 N CB 0.475 38.920 38.487 -0.070 0.000 1.143 125 N HN 0.465 nan 8.380 nan 0.000 0.468 126 Y N 0.703 121.091 120.300 0.145 0.000 2.388 126 Y HA 0.358 4.911 4.550 0.005 0.000 0.328 126 Y C 0.790 176.887 175.900 0.327 0.000 0.963 126 Y CA -0.529 57.702 58.100 0.219 0.000 1.240 126 Y CB 1.548 40.158 38.460 0.250 0.000 1.118 126 Y HN -0.270 nan 8.280 nan 0.000 0.484 127 K N 1.086 121.715 120.400 0.381 0.000 2.387 127 K HA 0.172 4.495 4.320 0.005 0.000 0.203 127 K C -0.738 176.018 176.600 0.260 0.000 1.030 127 K CA 0.054 56.566 56.287 0.374 0.000 1.099 127 K CB 0.716 33.351 32.500 0.224 0.000 0.863 127 K HN 0.520 nan 8.250 nan 0.000 0.529 128 D N -0.476 119.960 120.400 0.061 0.000 2.837 128 D HA 0.120 4.763 4.640 0.005 0.000 0.220 128 D C -2.293 173.645 176.300 -0.604 0.000 1.236 128 D CA -1.862 51.878 54.000 -0.434 0.000 0.838 128 D CB 2.031 42.728 40.800 -0.172 0.000 1.647 128 D HN -0.273 nan 8.370 nan 0.000 0.486 129 P HA -0.023 nan 4.420 nan 0.000 0.233 129 P C -0.076 177.142 177.300 -0.136 0.000 1.167 129 P CA 0.372 63.190 63.100 -0.470 0.000 0.770 129 P CB 0.348 31.801 31.700 -0.412 0.000 0.837 130 N N -0.167 118.457 118.700 -0.127 0.000 2.483 130 N HA 0.081 4.823 4.740 0.005 0.000 0.285 130 N C -0.649 174.894 175.510 0.055 0.000 1.210 130 N CA -0.492 52.548 53.050 -0.016 0.000 0.931 130 N CB 0.975 39.442 38.487 -0.034 0.000 1.220 130 N HN 0.078 nan 8.380 nan 0.000 0.542 131 H N 0.101 119.176 119.070 0.008 0.000 2.604 131 H HA 0.295 4.854 4.556 0.004 0.000 0.306 131 H C -0.619 174.695 175.328 -0.024 0.000 1.075 131 H CA -0.420 55.635 56.048 0.011 0.000 1.357 131 H CB 0.282 30.068 29.762 0.040 0.000 1.426 131 H HN 0.464 nan 8.280 nan 0.000 0.470 132 K N 6.893 127.010 120.400 -0.472 0.000 2.234 132 K HA 0.342 4.664 4.320 0.005 0.000 0.277 132 K C -2.770 173.388 176.600 -0.738 0.000 1.038 132 K CA -1.868 54.123 56.287 -0.494 0.000 0.888 132 K CB 0.327 32.682 32.500 -0.242 0.000 1.091 132 K HN 0.626 nan 8.250 nan 0.000 0.467 133 P HA 0.195 nan 4.420 nan 0.000 0.271 133 P C -0.763 176.415 177.300 -0.204 0.000 1.244 133 P CA -0.035 62.827 63.100 -0.397 0.000 0.793 133 P CB 0.697 32.378 31.700 -0.031 0.000 0.984 134 E N -0.172 119.794 120.200 -0.391 0.000 2.347 134 E HA 0.430 4.783 4.350 0.005 0.000 0.285 134 E C -2.010 174.433 176.600 -0.262 0.000 0.925 134 E CA -0.705 55.559 56.400 -0.227 0.000 0.779 134 E CB 1.278 30.822 29.700 -0.259 0.000 1.233 134 E HN 0.202 nan 8.360 nan 0.000 0.414 135 L N 4.915 126.084 121.223 -0.090 0.000 2.333 135 L HA 0.617 4.960 4.340 0.005 0.000 0.280 135 L C -1.636 175.111 176.870 -0.205 0.000 1.004 135 L CA -0.739 54.055 54.840 -0.078 0.000 0.820 135 L CB 1.702 43.730 42.059 -0.052 0.000 1.247 135 L HN 0.393 nan 8.230 nan 0.000 0.416 136 V N 6.151 125.974 119.914 -0.152 0.000 2.513 136 V HA 0.584 4.707 4.120 0.005 0.000 0.299 136 V C -1.342 174.614 176.094 -0.230 0.000 1.035 136 V CA -0.476 61.681 62.300 -0.238 0.000 0.889 136 V CB 1.674 33.370 31.823 -0.211 0.000 0.988 136 V HN 0.698 nan 8.190 nan 0.000 0.440 137 F N 6.433 126.092 119.950 -0.486 0.000 2.579 137 F HA 0.788 5.319 4.527 0.006 0.000 0.325 137 F C 0.160 175.756 175.800 -0.341 0.000 1.162 137 F CA -0.591 57.181 58.000 -0.380 0.000 0.946 137 F CB 1.245 39.989 39.000 -0.426 0.000 1.211 137 F HN 0.672 nan 8.300 nan 0.000 0.447 138 A N 6.907 129.254 122.820 -0.788 0.000 2.454 138 A HA 0.404 4.727 4.320 0.005 0.000 0.260 138 A C 0.210 177.507 177.584 -0.478 0.000 1.106 138 A CA -0.231 51.465 52.037 -0.568 0.000 0.780 138 A CB 0.294 19.107 19.000 -0.312 0.000 1.044 138 A HN 1.048 nan 8.150 nan 0.000 0.498 139 L N 1.967 123.074 121.223 -0.194 0.000 2.357 139 L HA 0.124 4.467 4.340 0.005 0.000 0.211 139 L C 1.395 178.270 176.870 0.008 0.000 1.075 139 L CA 1.144 55.986 54.840 0.002 0.000 0.830 139 L CB -0.096 42.050 42.059 0.145 0.000 0.996 139 L HN 0.884 nan 8.230 nan 0.000 0.467 140 T N -3.875 110.684 114.554 0.008 0.000 2.907 140 T HA 0.503 4.855 4.350 0.005 0.000 0.290 140 T C -2.812 171.925 174.700 0.063 0.000 1.066 140 T CA -2.318 59.802 62.100 0.032 0.000 1.012 140 T CB 1.629 70.522 68.868 0.042 0.000 1.184 140 T HN -0.330 nan 8.240 nan 0.000 0.522 141 P HA 0.253 nan 4.420 nan 0.000 0.262 141 P C -1.385 175.999 177.300 0.139 0.000 1.182 141 P CA 0.033 63.177 63.100 0.073 0.000 0.761 141 P CB -0.127 31.598 31.700 0.042 0.000 0.795 142 F N 5.203 125.124 119.950 -0.048 0.000 2.496 142 F HA 0.428 4.958 4.527 0.005 0.000 0.341 142 F C -1.027 174.755 175.800 -0.030 0.000 1.134 142 F CA -1.264 56.704 58.000 -0.054 0.000 0.968 142 F CB 0.802 39.743 39.000 -0.099 0.000 1.205 142 F HN 0.059 nan 8.300 nan 0.000 0.436 143 L N 5.807 126.763 121.223 -0.444 0.000 2.350 143 L HA 0.841 5.184 4.340 0.005 0.000 0.275 143 L C -0.669 175.922 176.870 -0.464 0.000 1.099 143 L CA 0.106 54.752 54.840 -0.323 0.000 0.808 143 L CB 0.933 42.867 42.059 -0.209 0.000 1.149 143 L HN 0.763 nan 8.230 nan 0.000 0.442 144 A N 5.248 127.940 122.820 -0.214 0.000 2.601 144 A HA 0.722 5.045 4.320 0.005 0.000 0.291 144 A C -1.261 176.293 177.584 -0.050 0.000 1.075 144 A CA -0.763 51.210 52.037 -0.106 0.000 0.671 144 A CB 1.182 20.224 19.000 0.069 0.000 1.277 144 A HN 0.629 nan 8.150 nan 0.000 0.417 145 M N 1.310 120.883 119.600 -0.045 0.000 2.472 145 M HA 0.521 5.003 4.480 0.005 0.000 0.331 145 M C -0.600 175.688 176.300 -0.021 0.000 1.170 145 M CA -0.606 54.658 55.300 -0.060 0.000 1.009 145 M CB 1.809 34.340 32.600 -0.114 0.000 1.672 145 M HN 0.710 nan 8.290 nan 0.000 0.453 146 N N 1.641 120.317 118.700 -0.040 0.000 2.578 146 N HA 0.608 5.351 4.740 0.005 0.000 0.282 146 N C -1.401 174.058 175.510 -0.085 0.000 1.119 146 N CA 0.454 53.490 53.050 -0.023 0.000 0.948 146 N CB 1.368 39.879 38.487 0.039 0.000 1.546 146 N HN 0.997 nan 8.380 nan 0.000 0.525 147 A N 1.049 123.765 122.820 -0.173 0.000 2.770 147 A HA -0.146 4.177 4.320 0.005 0.000 0.674 147 A C -0.834 176.573 177.584 -0.294 0.000 0.315 147 A CA 0.010 51.902 52.037 -0.241 0.000 0.133 147 A CB -1.405 17.543 19.000 -0.087 0.000 3.903 147 A HN 0.516 nan 8.150 nan 0.000 0.543 148 F N 1.189 121.072 119.950 -0.113 0.000 2.443 148 F HA 0.461 4.991 4.527 0.004 0.000 0.353 148 F C 1.637 177.377 175.800 -0.099 0.000 1.101 148 F CA 0.543 58.484 58.000 -0.099 0.000 1.226 148 F CB 0.741 39.677 39.000 -0.106 0.000 1.140 148 F HN 0.665 nan 8.300 nan 0.000 0.557 149 R N 1.382 121.958 120.500 0.126 0.000 2.726 149 R HA 0.141 4.484 4.340 0.005 0.000 0.272 149 R C -0.062 176.228 176.300 -0.016 0.000 1.097 149 R CA -0.704 55.423 56.100 0.044 0.000 1.198 149 R CB 0.275 30.610 30.300 0.058 0.000 1.114 149 R HN 0.595 nan 8.270 nan 0.000 0.550 150 E N 0.931 121.105 120.200 -0.044 0.000 2.414 150 E HA -0.087 4.266 4.350 0.005 0.000 0.263 150 E C 0.504 177.116 176.600 0.021 0.000 1.000 150 E CA -0.041 56.295 56.400 -0.107 0.000 0.914 150 E CB 0.263 29.939 29.700 -0.040 0.000 0.948 150 E HN 0.371 nan 8.360 nan 0.000 0.444 151 F N 1.402 121.426 119.950 0.123 0.000 2.120 151 F HA -0.273 4.257 4.527 0.004 0.000 0.300 151 F C 2.760 178.661 175.800 0.169 0.000 1.095 151 F CA 1.706 59.819 58.000 0.189 0.000 1.249 151 F CB -1.112 37.970 39.000 0.136 0.000 0.995 151 F HN 0.465 nan 8.300 nan 0.000 0.480 152 S N -0.871 114.999 115.700 0.283 0.000 2.423 152 S HA -0.200 4.272 4.470 0.005 0.000 0.231 152 S C 1.858 176.558 174.600 0.167 0.000 1.014 152 S CA 1.322 59.631 58.200 0.181 0.000 0.965 152 S CB -0.568 62.703 63.200 0.119 0.000 0.785 152 S HN 0.381 nan 8.310 nan 0.000 0.495 153 D N 1.660 122.153 120.400 0.154 0.000 2.149 153 D HA 0.042 4.685 4.640 0.005 0.000 0.201 153 D C 1.733 178.126 176.300 0.155 0.000 0.972 153 D CA 0.956 55.030 54.000 0.124 0.000 0.835 153 D CB -0.347 40.502 40.800 0.082 0.000 0.966 153 D HN 0.518 nan 8.370 nan 0.000 0.476 154 I N -0.341 120.362 120.570 0.220 0.000 2.202 154 I HA -0.220 3.953 4.170 0.005 0.000 0.242 154 I C 2.490 178.790 176.117 0.305 0.000 1.091 154 I CA 0.402 61.849 61.300 0.245 0.000 1.368 154 I CB -0.191 37.983 38.000 0.291 0.000 1.058 154 I HN -0.076 nan 8.210 nan 0.000 0.410 155 V N 0.425 120.564 119.914 0.375 0.000 2.252 155 V HA -0.376 3.747 4.120 0.005 0.000 0.249 155 V C 2.707 178.931 176.094 0.215 0.000 1.056 155 V CA 2.474 64.953 62.300 0.297 0.000 1.022 155 V CB -0.717 31.208 31.823 0.170 0.000 0.641 155 V HN 0.552 nan 8.190 nan 0.000 0.445 156 S N -0.709 115.100 115.700 0.182 0.000 2.387 156 S HA -0.178 4.294 4.470 0.005 0.000 0.230 156 S C 1.868 176.592 174.600 0.207 0.000 1.035 156 S CA 1.884 60.183 58.200 0.166 0.000 1.014 156 S CB -0.334 62.950 63.200 0.140 0.000 0.836 156 S HN 0.534 nan 8.310 nan 0.000 0.466 157 L N 0.276 121.618 121.223 0.198 0.000 2.270 157 L HA 0.163 4.506 4.340 0.005 0.000 0.210 157 L C 2.177 179.212 176.870 0.275 0.000 1.104 157 L CA 0.536 55.499 54.840 0.204 0.000 0.804 157 L CB -0.244 41.836 42.059 0.034 0.000 0.937 157 L HN 0.333 nan 8.230 nan 0.000 0.450 158 L N -1.126 120.248 121.223 0.252 0.000 2.375 158 L HA -0.071 4.272 4.340 0.005 0.000 0.215 158 L C 2.447 179.471 176.870 0.258 0.000 1.108 158 L CA 0.414 55.416 54.840 0.269 0.000 0.830 158 L CB -0.265 41.949 42.059 0.257 0.000 0.959 158 L HN 0.274 nan 8.230 nan 0.000 0.457 159 Q N 0.513 120.449 119.800 0.226 0.000 2.062 159 Q HA -0.225 4.118 4.340 0.005 0.000 0.209 159 Q C -0.481 175.615 176.000 0.160 0.000 0.996 159 Q CA 1.974 57.880 55.803 0.171 0.000 0.859 159 Q CB -1.107 27.713 28.738 0.137 0.000 0.920 159 Q HN 0.407 nan 8.270 nan 0.000 0.415 160 P HA -0.110 nan 4.420 nan 0.000 0.223 160 P C 0.460 177.842 177.300 0.136 0.000 1.144 160 P CA 1.186 64.351 63.100 0.108 0.000 0.783 160 P CB 0.070 31.786 31.700 0.027 0.000 0.771 161 V N -5.391 114.659 119.914 0.226 0.000 3.006 161 V HA 0.547 4.670 4.120 0.005 0.000 0.357 161 V C 1.707 177.930 176.094 0.215 0.000 1.377 161 V CA 0.120 62.569 62.300 0.247 0.000 1.198 161 V CB -0.702 31.351 31.823 0.383 0.000 1.216 161 V HN -0.072 nan 8.190 nan 0.000 0.520 162 A N 1.548 124.467 122.820 0.166 0.000 2.032 162 A HA -0.016 4.307 4.320 0.005 0.000 0.221 162 A C 2.088 179.742 177.584 0.116 0.000 1.165 162 A CA 2.129 54.249 52.037 0.138 0.000 0.645 162 A CB -0.734 18.331 19.000 0.109 0.000 0.807 162 A HN 0.913 nan 8.150 nan 0.000 0.453 163 G N -1.873 106.993 108.800 0.109 0.000 3.042 163 G HA2 0.330 4.293 3.960 0.005 0.000 0.212 163 G HA3 0.330 4.293 3.960 0.005 0.000 0.212 163 G C 1.270 176.227 174.900 0.094 0.000 1.166 163 G CA 0.864 46.014 45.100 0.083 0.000 0.767 163 G HN 0.669 nan 8.290 nan 0.000 0.546 164 A N -0.342 122.562 122.820 0.139 0.000 1.969 164 A HA 0.128 4.451 4.320 0.005 0.000 0.218 164 A C 0.991 178.648 177.584 0.122 0.000 1.169 164 A CA 0.927 53.060 52.037 0.160 0.000 0.635 164 A CB -0.103 19.063 19.000 0.277 0.000 0.810 164 A HN 0.407 nan 8.150 nan 0.000 0.445 165 H N -1.784 117.270 119.070 -0.026 0.000 3.121 165 H HA 0.164 4.723 4.556 0.004 0.000 0.337 165 H C 0.837 176.150 175.328 -0.025 0.000 1.198 165 H CA 0.208 56.221 56.048 -0.057 0.000 1.274 165 H CB 1.192 30.868 29.762 -0.143 0.000 1.954 165 H HN 0.184 nan 8.280 nan 0.000 0.531 166 S N 2.385 117.991 115.700 -0.158 0.000 2.419 166 S HA -0.161 4.312 4.470 0.005 0.000 0.235 166 S C 2.010 176.711 174.600 0.169 0.000 1.019 166 S CA 0.998 59.193 58.200 -0.007 0.000 0.982 166 S CB -0.265 62.871 63.200 -0.107 0.000 0.789 166 S HN 0.580 nan 8.310 nan 0.000 0.490 167 A N 1.667 124.733 122.820 0.409 0.000 2.019 167 A HA 0.093 4.416 4.320 0.005 0.000 0.219 167 A C 2.131 179.840 177.584 0.210 0.000 1.164 167 A CA 1.272 53.459 52.037 0.249 0.000 0.644 167 A CB -0.721 18.339 19.000 0.101 0.000 0.805 167 A HN 0.596 nan 8.150 nan 0.000 0.449 168 I N -0.582 120.095 120.570 0.178 0.000 2.233 168 I HA -0.212 3.961 4.170 0.005 0.000 0.243 168 I C 2.973 179.218 176.117 0.214 0.000 1.093 168 I CA 0.911 62.314 61.300 0.171 0.000 1.380 168 I CB -0.326 37.749 38.000 0.124 0.000 1.067 168 I HN 0.338 nan 8.210 nan 0.000 0.413 169 A N 0.165 123.088 122.820 0.171 0.000 1.883 169 A HA -0.327 3.996 4.320 0.005 0.000 0.217 169 A C 2.173 179.843 177.584 0.143 0.000 1.186 169 A CA 2.198 54.316 52.037 0.135 0.000 0.624 169 A CB -1.059 17.999 19.000 0.098 0.000 0.822 169 A HN 0.491 nan 8.150 nan 0.000 0.444 170 H N -1.476 117.636 119.070 0.069 0.000 2.289 170 H HA -0.220 4.339 4.556 0.004 0.000 0.296 170 H C 1.700 177.058 175.328 0.049 0.000 1.091 170 H CA 2.463 58.538 56.048 0.047 0.000 1.274 170 H CB -0.521 29.274 29.762 0.054 0.000 1.364 170 H HN 0.472 nan 8.280 nan 0.000 0.490 171 F N 0.417 120.375 119.950 0.013 0.000 2.126 171 F HA -0.187 4.343 4.527 0.004 0.000 0.299 171 F C 2.141 177.892 175.800 -0.082 0.000 1.096 171 F CA 1.458 59.416 58.000 -0.070 0.000 1.255 171 F CB -0.466 38.528 39.000 -0.010 0.000 0.997 171 F HN 0.165 nan 8.300 nan 0.000 0.479 172 L N -0.182 121.018 121.223 -0.039 0.000 2.083 172 L HA -0.251 4.092 4.340 0.005 0.000 0.209 172 L C 2.501 179.250 176.870 -0.202 0.000 1.083 172 L CA 1.451 56.225 54.840 -0.109 0.000 0.752 172 L CB -0.859 41.227 42.059 0.045 0.000 0.899 172 L HN 0.241 nan 8.230 nan 0.000 0.433 173 Q N -0.618 119.075 119.800 -0.178 0.000 2.050 173 Q HA -0.096 4.247 4.340 0.005 0.000 0.202 173 Q C 0.135 175.980 176.000 -0.258 0.000 0.980 173 Q CA 1.020 56.714 55.803 -0.182 0.000 0.840 173 Q CB 0.170 28.816 28.738 -0.153 0.000 0.898 173 Q HN 0.295 nan 8.270 nan 0.000 0.424 174 V N 1.900 121.590 119.914 -0.374 0.000 2.454 174 V HA 0.207 4.330 4.120 0.005 0.000 0.267 174 V C -2.591 173.142 176.094 -0.602 0.000 0.993 174 V CA -1.399 60.660 62.300 -0.401 0.000 0.836 174 V CB 1.394 33.017 31.823 -0.332 0.000 1.055 174 V HN 0.061 nan 8.190 nan 0.000 0.452 175 P HA 0.259 nan 4.420 nan 0.000 0.247 175 P C -0.696 176.021 177.300 -0.971 0.000 1.756 175 P CA 0.091 62.398 63.100 -1.321 0.000 1.117 175 P CB 0.042 31.086 31.700 -1.093 0.000 1.869 176 N N 0.548 118.799 118.700 -0.748 0.000 2.545 176 N HA 0.480 5.223 4.740 0.005 0.000 0.289 176 N C 1.071 176.271 175.510 -0.517 0.000 1.279 176 N CA -1.126 51.488 53.050 -0.726 0.000 0.824 176 N CB 0.195 38.456 38.487 -0.376 0.000 1.395 176 N HN -0.056 nan 8.380 nan 0.000 0.526 177 A N -0.398 122.243 122.820 -0.298 0.000 1.948 177 A HA -0.243 4.080 4.320 0.005 0.000 0.220 177 A C 1.848 179.371 177.584 -0.102 0.000 1.177 177 A CA 1.944 53.982 52.037 0.003 0.000 0.636 177 A CB -0.996 18.078 19.000 0.124 0.000 0.815 177 A HN 0.874 nan 8.150 nan 0.000 0.449 178 E N -0.549 119.579 120.200 -0.120 0.000 2.046 178 E HA -0.137 4.216 4.350 0.005 0.000 0.190 178 E C 2.250 178.773 176.600 -0.128 0.000 0.982 178 E CA 0.660 56.982 56.400 -0.131 0.000 0.800 178 E CB -0.081 29.568 29.700 -0.085 0.000 0.756 178 E HN 0.597 nan 8.360 nan 0.000 0.449 179 R N 0.215 120.684 120.500 -0.053 0.000 2.148 179 R HA -0.076 4.266 4.340 0.005 0.000 0.223 179 R C 2.490 178.855 176.300 0.109 0.000 1.088 179 R CA 0.529 56.675 56.100 0.078 0.000 0.985 179 R CB -0.293 30.041 30.300 0.058 0.000 0.880 179 R HN 0.207 nan 8.270 nan 0.000 0.451 180 L N 0.812 122.072 121.223 0.061 0.000 2.083 180 L HA -0.140 4.203 4.340 0.005 0.000 0.209 180 L C 2.309 178.961 176.870 -0.364 0.000 1.083 180 L CA 1.793 56.519 54.840 -0.189 0.000 0.752 180 L CB -0.721 41.270 42.059 -0.113 0.000 0.899 180 L HN -0.003 nan 8.230 nan 0.000 0.433 181 S N -1.077 114.211 115.700 -0.687 0.000 2.356 181 S HA -0.244 4.229 4.470 0.005 0.000 0.223 181 S C 1.925 176.273 174.600 -0.420 0.000 1.032 181 S CA 1.600 59.060 58.200 -1.233 0.000 1.005 181 S CB -0.210 62.191 63.200 -1.332 0.000 0.867 181 S HN 0.706 nan 8.310 nan 0.000 0.449 182 Q N 0.144 119.810 119.800 -0.223 0.000 2.124 182 Q HA -0.101 4.242 4.340 0.005 0.000 0.202 182 Q C 2.201 178.170 176.000 -0.052 0.000 0.977 182 Q CA 1.459 57.210 55.803 -0.086 0.000 0.850 182 Q CB -0.368 28.358 28.738 -0.021 0.000 0.901 182 Q HN 0.476 nan 8.270 nan 0.000 0.429 183 L N 0.164 121.364 121.223 -0.038 0.000 1.994 183 L HA -0.163 4.180 4.340 0.005 0.000 0.208 183 L C 2.010 178.854 176.870 -0.043 0.000 1.071 183 L CA 1.677 56.482 54.840 -0.058 0.000 0.745 183 L CB -0.791 41.205 42.059 -0.104 0.000 0.892 183 L HN 0.130 nan 8.230 nan 0.000 0.431 184 F N 0.552 120.441 119.950 -0.102 0.000 2.025 184 F HA -0.299 4.230 4.527 0.004 0.000 0.297 184 F C 2.431 178.214 175.800 -0.027 0.000 1.132 184 F CA 2.274 60.284 58.000 0.018 0.000 1.191 184 F CB -0.965 38.190 39.000 0.257 0.000 0.963 184 F HN 0.197 nan 8.300 nan 0.000 0.481 185 A N -0.830 122.055 122.820 0.108 0.000 1.917 185 A HA -0.246 4.077 4.320 0.005 0.000 0.219 185 A C 2.376 179.877 177.584 -0.138 0.000 1.182 185 A CA 2.342 54.365 52.037 -0.023 0.000 0.633 185 A CB -1.405 17.611 19.000 0.027 0.000 0.819 185 A HN 0.477 nan 8.150 nan 0.000 0.448 186 S N -0.461 115.142 115.700 -0.162 0.000 2.356 186 S HA -0.096 4.377 4.470 0.005 0.000 0.223 186 S C 1.852 176.216 174.600 -0.394 0.000 1.032 186 S CA 1.485 59.526 58.200 -0.266 0.000 1.005 186 S CB -0.473 62.541 63.200 -0.310 0.000 0.867 186 S HN 0.512 nan 8.310 nan 0.000 0.449 187 L N 1.136 122.114 121.223 -0.409 0.000 1.989 187 L HA -0.131 4.211 4.340 0.005 0.000 0.211 187 L C 2.275 178.963 176.870 -0.303 0.000 1.071 187 L CA 1.182 55.770 54.840 -0.421 0.000 0.749 187 L CB -0.714 41.107 42.059 -0.397 0.000 0.890 187 L HN 0.282 nan 8.230 nan 0.000 0.431 188 L N -0.208 120.821 121.223 -0.324 0.000 2.129 188 L HA -0.242 4.101 4.340 0.005 0.000 0.212 188 L C 1.900 178.664 176.870 -0.177 0.000 1.087 188 L CA 1.307 55.984 54.840 -0.270 0.000 0.757 188 L CB -0.545 41.312 42.059 -0.336 0.000 0.896 188 L HN 0.357 nan 8.230 nan 0.000 0.434 189 N N -0.747 117.858 118.700 -0.158 0.000 2.336 189 N HA 0.084 4.827 4.740 0.005 0.000 0.189 189 N C 0.445 175.917 175.510 -0.063 0.000 1.113 189 N CA -0.045 52.949 53.050 -0.093 0.000 0.858 189 N CB 0.115 38.561 38.487 -0.069 0.000 0.970 189 N HN 0.109 nan 8.380 nan 0.000 0.471 190 M N 0.803 120.350 119.600 -0.089 0.000 2.250 190 M HA -0.016 4.467 4.480 0.005 0.000 0.337 190 M C -0.176 176.127 176.300 0.004 0.000 1.161 190 M CA 0.765 56.047 55.300 -0.029 0.000 1.088 190 M CB 0.485 33.060 32.600 -0.042 0.000 1.639 190 M HN 0.092 nan 8.290 nan 0.000 0.447 191 Q N 1.449 121.266 119.800 0.028 0.000 2.397 191 Q HA 0.511 4.854 4.340 0.005 0.000 0.275 191 Q C 0.530 176.550 176.000 0.034 0.000 1.090 191 Q CA 0.087 55.907 55.803 0.029 0.000 0.809 191 Q CB 1.815 30.569 28.738 0.027 0.000 1.362 191 Q HN 0.960 nan 8.270 nan 0.000 0.431 192 G N 2.341 111.161 108.800 0.032 0.000 2.698 192 G HA2 -0.421 3.542 3.960 0.005 0.000 0.346 192 G HA3 -0.421 3.542 3.960 0.005 0.000 0.346 192 G C 0.758 175.679 174.900 0.035 0.000 1.287 192 G CA 1.096 46.215 45.100 0.031 0.000 0.990 192 G HN 0.706 nan 8.290 nan 0.000 0.545 193 E N 0.556 120.774 120.200 0.030 0.000 2.274 193 E HA -0.019 4.334 4.350 0.005 0.000 0.194 193 E C 2.309 178.931 176.600 0.036 0.000 0.996 193 E CA 0.751 57.169 56.400 0.030 0.000 0.840 193 E CB -0.032 29.680 29.700 0.021 0.000 0.772 193 E HN 0.668 nan 8.360 nan 0.000 0.491 194 E N 1.752 121.975 120.200 0.038 0.000 2.051 194 E HA -0.244 4.109 4.350 0.005 0.000 0.192 194 E C 2.075 178.726 176.600 0.084 0.000 0.991 194 E CA 1.065 57.498 56.400 0.055 0.000 0.799 194 E CB 0.095 29.834 29.700 0.064 0.000 0.748 194 E HN 0.034 nan 8.360 nan 0.000 0.449 195 K N 0.380 120.823 120.400 0.072 0.000 2.025 195 K HA -0.116 4.207 4.320 0.005 0.000 0.207 195 K C 2.340 179.001 176.600 0.102 0.000 1.049 195 K CA 1.653 57.988 56.287 0.080 0.000 0.933 195 K CB -0.130 32.406 32.500 0.059 0.000 0.714 195 K HN 0.160 nan 8.250 nan 0.000 0.438 196 S N 0.588 116.336 115.700 0.079 0.000 2.423 196 S HA -0.136 4.337 4.470 0.005 0.000 0.231 196 S C 2.042 176.694 174.600 0.086 0.000 1.014 196 S CA 0.771 59.017 58.200 0.077 0.000 0.965 196 S CB -0.259 62.974 63.200 0.054 0.000 0.785 196 S HN 0.340 nan 8.310 nan 0.000 0.495 197 R N 1.432 121.981 120.500 0.082 0.000 2.092 197 R HA 0.055 4.398 4.340 0.005 0.000 0.231 197 R C 2.393 178.769 176.300 0.127 0.000 1.119 197 R CA 1.220 57.369 56.100 0.082 0.000 0.970 197 R CB -0.629 29.705 30.300 0.056 0.000 0.864 197 R HN 0.516 nan 8.270 nan 0.000 0.440 198 A N 0.727 123.646 122.820 0.165 0.000 1.968 198 A HA -0.024 4.299 4.320 0.005 0.000 0.217 198 A C 2.116 179.947 177.584 0.412 0.000 1.169 198 A CA 0.672 52.868 52.037 0.265 0.000 0.638 198 A CB -0.292 18.803 19.000 0.160 0.000 0.812 198 A HN 0.301 nan 8.150 nan 0.000 0.446 199 L N -0.844 120.548 121.223 0.281 0.000 2.093 199 L HA -0.163 4.180 4.340 0.005 0.000 0.208 199 L C 3.043 179.982 176.870 0.115 0.000 1.085 199 L CA 1.026 55.980 54.840 0.189 0.000 0.755 199 L CB -0.479 41.657 42.059 0.129 0.000 0.904 199 L HN 0.449 nan 8.230 nan 0.000 0.435 200 A N -0.502 122.385 122.820 0.111 0.000 1.929 200 A HA -0.104 4.219 4.320 0.005 0.000 0.216 200 A C 2.315 179.947 177.584 0.080 0.000 1.176 200 A CA 1.263 53.344 52.037 0.074 0.000 0.628 200 A CB -0.599 18.438 19.000 0.062 0.000 0.816 200 A HN 0.173 nan 8.150 nan 0.000 0.444 201 V N -0.184 119.804 119.914 0.123 0.000 2.261 201 V HA -0.235 3.888 4.120 0.005 0.000 0.246 201 V C 2.471 178.634 176.094 0.115 0.000 1.047 201 V CA 1.970 64.346 62.300 0.127 0.000 1.015 201 V CB -0.802 31.125 31.823 0.173 0.000 0.642 201 V HN 0.581 nan 8.190 nan 0.000 0.446 202 L N 0.084 121.384 121.223 0.130 0.000 2.043 202 L HA -0.212 4.131 4.340 0.005 0.000 0.212 202 L C 2.337 179.209 176.870 0.003 0.000 1.075 202 L CA 2.075 56.917 54.840 0.003 0.000 0.752 202 L CB -0.745 41.113 42.059 -0.335 0.000 0.891 202 L HN 0.179 nan 8.230 nan 0.000 0.432 203 K N -0.259 120.144 120.400 0.005 0.000 2.026 203 K HA -0.005 4.318 4.320 0.005 0.000 0.208 203 K C 2.149 178.747 176.600 -0.002 0.000 1.048 203 K CA 1.511 57.800 56.287 0.003 0.000 0.929 203 K CB -0.969 31.535 32.500 0.008 0.000 0.713 203 K HN 0.445 nan 8.250 nan 0.000 0.439 204 A N 0.900 123.721 122.820 0.003 0.000 1.892 204 A HA -0.219 4.104 4.320 0.005 0.000 0.218 204 A C 2.368 179.920 177.584 -0.052 0.000 1.188 204 A CA 2.472 54.500 52.037 -0.015 0.000 0.631 204 A CB -1.157 17.843 19.000 -0.000 0.000 0.822 204 A HN 0.322 nan 8.150 nan 0.000 0.447 205 A N -0.219 122.568 122.820 -0.055 0.000 1.883 205 A HA -0.125 4.198 4.320 0.005 0.000 0.217 205 A C 2.141 179.588 177.584 -0.229 0.000 1.186 205 A CA 1.636 53.574 52.037 -0.165 0.000 0.624 205 A CB -0.771 18.165 19.000 -0.108 0.000 0.822 205 A HN 0.519 nan 8.150 nan 0.000 0.444 206 L N -0.133 121.048 121.223 -0.071 0.000 2.189 206 L HA -0.218 4.125 4.340 0.005 0.000 0.214 206 L C 1.587 178.414 176.870 -0.072 0.000 1.097 206 L CA 1.147 55.976 54.840 -0.018 0.000 0.764 206 L CB -0.665 41.425 42.059 0.051 0.000 0.900 206 L HN 0.417 nan 8.230 nan 0.000 0.436 207 N N -0.556 118.096 118.700 -0.081 0.000 2.461 207 N HA -0.035 4.707 4.740 0.005 0.000 0.188 207 N C 0.998 176.447 175.510 -0.102 0.000 1.134 207 N CA 0.984 53.992 53.050 -0.071 0.000 0.878 207 N CB 0.374 38.832 38.487 -0.048 0.000 0.972 207 N HN 0.371 nan 8.380 nan 0.000 0.456 208 S N -1.588 114.010 115.700 -0.171 0.000 2.993 208 S HA 0.257 4.730 4.470 0.005 0.000 0.257 208 S C 0.013 174.440 174.600 -0.289 0.000 0.997 208 S CA -0.574 57.516 58.200 -0.183 0.000 1.191 208 S CB 0.972 64.081 63.200 -0.151 0.000 1.143 208 S HN -0.095 nan 8.310 nan 0.000 0.655 209 Q N 1.679 121.231 119.800 -0.413 0.000 2.375 209 Q HA 0.572 4.915 4.340 0.005 0.000 0.271 209 Q C -1.077 174.729 176.000 -0.323 0.000 1.074 209 Q CA -0.370 55.047 55.803 -0.642 0.000 0.808 209 Q CB 2.034 29.746 28.738 -1.711 0.000 1.327 209 Q HN 0.312 nan 8.270 nan 0.000 0.441 210 Q N 0.061 119.780 119.800 -0.135 0.000 2.413 210 Q HA 0.751 5.093 4.340 0.005 0.000 0.276 210 Q C 0.461 176.573 176.000 0.187 0.000 1.099 210 Q CA -0.292 55.536 55.803 0.043 0.000 0.814 210 Q CB 1.987 30.736 28.738 0.018 0.000 1.379 210 Q HN 0.802 nan 8.270 nan 0.000 0.436 211 G N 1.557 110.457 108.800 0.168 0.000 2.562 211 G HA2 -0.209 3.754 3.960 0.005 0.000 0.250 211 G HA3 -0.209 3.754 3.960 0.005 0.000 0.250 211 G C -0.726 174.304 174.900 0.217 0.000 1.269 211 G CA -0.337 44.862 45.100 0.165 0.000 0.919 211 G HN 0.518 nan 8.290 nan 0.000 0.574 212 E N 1.706 121.985 120.200 0.132 0.000 2.242 212 E HA 0.430 4.783 4.350 0.005 0.000 0.275 212 E C -1.396 175.138 176.600 -0.110 0.000 1.002 212 E CA -1.261 55.148 56.400 0.015 0.000 0.841 212 E CB 1.681 31.378 29.700 -0.004 0.000 1.109 212 E HN 0.357 nan 8.360 nan 0.000 0.394 213 P HA 0.060 nan 4.420 nan 0.000 0.257 213 P C 0.534 177.627 177.300 -0.346 0.000 1.325 213 P CA 0.100 63.001 63.100 -0.332 0.000 0.850 213 P CB -0.020 31.458 31.700 -0.370 0.000 1.324 214 W N 1.039 122.337 121.300 -0.004 0.000 2.333 214 W HA -0.195 4.469 4.660 0.005 0.000 0.316 214 W C 2.640 179.150 176.519 -0.015 0.000 1.215 214 W CA 1.041 58.378 57.345 -0.014 0.000 1.278 214 W CB -1.408 28.047 29.460 -0.007 0.000 1.154 214 W HN 0.047 nan 8.180 nan 0.000 0.486 215 Q N 0.588 120.498 119.800 0.182 0.000 2.077 215 Q HA -0.184 4.158 4.340 0.005 0.000 0.206 215 Q C 1.903 177.931 176.000 0.048 0.000 0.989 215 Q CA 2.974 58.838 55.803 0.102 0.000 0.853 215 Q CB -1.059 27.729 28.738 0.083 0.000 0.907 215 Q HN 0.208 nan 8.270 nan 0.000 0.418 216 T N 0.917 115.474 114.554 0.004 0.000 2.746 216 T HA -0.099 4.254 4.350 0.005 0.000 0.267 216 T C 1.801 176.494 174.700 -0.013 0.000 1.039 216 T CA 1.512 63.600 62.100 -0.020 0.000 1.142 216 T CB -0.277 68.553 68.868 -0.063 0.000 0.866 216 T HN 0.309 nan 8.240 nan 0.000 0.444 217 I N 0.549 121.103 120.570 -0.026 0.000 2.179 217 I HA -0.188 3.984 4.170 0.005 0.000 0.242 217 I C 2.850 178.982 176.117 0.026 0.000 1.088 217 I CA 1.332 62.620 61.300 -0.021 0.000 1.357 217 I CB -0.407 37.569 38.000 -0.040 0.000 1.051 217 I HN 0.121 nan 8.210 nan 0.000 0.409 218 R N 0.386 120.919 120.500 0.054 0.000 2.096 218 R HA -0.179 4.164 4.340 0.005 0.000 0.240 218 R C 2.343 178.675 176.300 0.054 0.000 1.139 218 R CA 1.705 57.837 56.100 0.053 0.000 0.952 218 R CB -0.519 29.817 30.300 0.061 0.000 0.854 218 R HN 0.218 nan 8.270 nan 0.000 0.436 219 V N 1.260 121.211 119.914 0.062 0.000 2.233 219 V HA -0.284 3.839 4.120 0.005 0.000 0.247 219 V C 2.278 178.463 176.094 0.153 0.000 1.050 219 V CA 2.051 64.407 62.300 0.094 0.000 1.010 219 V CB -0.409 31.459 31.823 0.075 0.000 0.637 219 V HN 0.298 nan 8.190 nan 0.000 0.444 220 I N 1.070 121.717 120.570 0.128 0.000 2.145 220 I HA -0.316 3.857 4.170 0.005 0.000 0.244 220 I C 2.674 178.930 176.117 0.232 0.000 1.075 220 I CA 2.102 63.520 61.300 0.197 0.000 1.332 220 I CB -0.550 37.514 38.000 0.105 0.000 1.033 220 I HN 0.522 nan 8.210 nan 0.000 0.410 221 S N 0.138 115.911 115.700 0.122 0.000 2.440 221 S HA -0.219 4.254 4.470 0.005 0.000 0.238 221 S C 1.713 176.331 174.600 0.030 0.000 1.010 221 S CA 1.225 59.474 58.200 0.081 0.000 0.972 221 S CB -0.539 62.680 63.200 0.032 0.000 0.774 221 S HN 0.511 nan 8.310 nan 0.000 0.501 222 E N -0.492 119.708 120.200 -0.000 0.000 2.333 222 E HA -0.110 4.243 4.350 0.005 0.000 0.198 222 E C 0.905 177.264 176.600 -0.402 0.000 1.007 222 E CA 1.264 57.548 56.400 -0.193 0.000 0.845 222 E CB -0.110 29.434 29.700 -0.260 0.000 0.766 222 E HN 0.832 nan 8.360 nan 0.000 0.507 223 Y N -2.478 117.757 120.300 -0.108 0.000 2.589 223 Y HA 0.103 4.655 4.550 0.004 0.000 0.271 223 Y C 0.197 175.765 175.900 -0.553 0.000 1.107 223 Y CA -0.022 57.878 58.100 -0.334 0.000 1.273 223 Y CB 0.791 39.007 38.460 -0.408 0.000 1.266 223 Y HN -0.070 nan 8.280 nan 0.000 0.504 224 Y N 1.382 121.757 120.300 0.124 0.000 2.553 224 Y HA 0.333 4.886 4.550 0.004 0.000 0.369 224 Y C -2.000 173.913 175.900 0.023 0.000 0.964 224 Y CA -2.801 55.333 58.100 0.057 0.000 1.156 224 Y CB 0.380 38.860 38.460 0.034 0.000 1.218 224 Y HN -0.027 nan 8.280 nan 0.000 0.630 225 P HA -0.108 nan 4.420 nan 0.000 0.226 225 P C 0.555 177.892 177.300 0.062 0.000 1.153 225 P CA 1.323 64.454 63.100 0.051 0.000 0.777 225 P CB 0.670 32.374 31.700 0.006 0.000 0.794 226 D N -0.156 120.294 120.400 0.083 0.000 2.670 226 D HA 0.082 4.725 4.640 0.005 0.000 0.255 226 D C -0.738 175.617 176.300 0.091 0.000 1.286 226 D CA -0.184 53.861 54.000 0.076 0.000 0.830 226 D CB -0.404 40.433 40.800 0.061 0.000 1.065 226 D HN -0.075 nan 8.370 nan 0.000 0.486 227 D N -0.429 120.033 120.400 0.104 0.000 2.408 227 D HA 0.133 4.775 4.640 0.005 0.000 0.243 227 D C 0.776 177.114 176.300 0.065 0.000 1.075 227 D CA -0.302 53.743 54.000 0.076 0.000 0.832 227 D CB 1.896 42.749 40.800 0.090 0.000 1.162 227 D HN -0.149 nan 8.370 nan 0.000 0.515 228 S N 1.964 117.700 115.700 0.059 0.000 2.440 228 S HA -0.148 4.325 4.470 0.005 0.000 0.240 228 S C 1.904 176.563 174.600 0.099 0.000 1.014 228 S CA 1.084 59.352 58.200 0.114 0.000 0.980 228 S CB -0.008 63.183 63.200 -0.015 0.000 0.775 228 S HN 0.726 nan 8.310 nan 0.000 0.499 229 G N 1.577 110.358 108.800 -0.031 0.000 2.501 229 G HA2 -0.137 3.826 3.960 0.005 0.000 0.220 229 G HA3 -0.137 3.826 3.960 0.005 0.000 0.220 229 G C 1.135 176.003 174.900 -0.053 0.000 1.114 229 G CA 0.393 45.438 45.100 -0.092 0.000 0.757 229 G HN 0.505 nan 8.290 nan 0.000 0.559 230 L N -0.945 120.261 121.223 -0.028 0.000 2.265 230 L HA 0.013 4.356 4.340 0.005 0.000 0.215 230 L C 2.179 178.929 176.870 -0.200 0.000 1.117 230 L CA 0.497 55.270 54.840 -0.112 0.000 0.782 230 L CB -0.323 41.644 42.059 -0.154 0.000 0.914 230 L HN 0.150 nan 8.230 nan 0.000 0.441 231 F N -0.333 119.588 119.950 -0.049 0.000 2.710 231 F HA -0.090 4.440 4.527 0.006 0.000 0.298 231 F C 2.659 178.423 175.800 -0.060 0.000 1.137 231 F CA 0.859 58.834 58.000 -0.042 0.000 1.444 231 F CB -0.292 38.685 39.000 -0.038 0.000 1.111 231 F HN 0.114 nan 8.300 nan 0.000 0.580 232 S N -0.058 115.672 115.700 0.051 0.000 2.383 232 S HA -0.071 4.401 4.470 0.005 0.000 0.227 232 S C -0.704 173.874 174.600 -0.038 0.000 1.026 232 S CA 0.565 58.775 58.200 0.018 0.000 0.981 232 S CB -1.724 61.456 63.200 -0.033 0.000 0.818 232 S HN 0.167 nan 8.310 nan 0.000 0.472 233 P HA 0.044 nan 4.420 nan 0.000 0.228 233 P C 0.989 178.190 177.300 -0.164 0.000 1.151 233 P CA 0.736 63.751 63.100 -0.142 0.000 0.770 233 P CB -0.271 31.319 31.700 -0.185 0.000 0.786 234 L N -2.401 118.742 121.223 -0.133 0.000 2.418 234 L HA 0.019 4.362 4.340 0.005 0.000 0.218 234 L C 2.003 178.877 176.870 0.008 0.000 1.125 234 L CA 0.759 55.537 54.840 -0.104 0.000 0.835 234 L CB -0.413 41.621 42.059 -0.042 0.000 0.953 234 L HN 0.012 nan 8.230 nan 0.000 0.454 235 L N -1.228 120.024 121.223 0.049 0.000 2.526 235 L HA 0.233 4.576 4.340 0.005 0.000 0.210 235 L C 0.700 177.647 176.870 0.129 0.000 1.048 235 L CA 0.104 55.034 54.840 0.150 0.000 0.852 235 L CB 0.338 42.557 42.059 0.266 0.000 1.128 235 L HN 0.074 nan 8.230 nan 0.000 0.482 236 L N 0.475 121.690 121.223 -0.012 0.000 2.360 236 L HA 0.302 4.644 4.340 0.005 0.000 0.271 236 L C -0.115 176.706 176.870 -0.082 0.000 1.057 236 L CA -0.709 54.059 54.840 -0.121 0.000 0.803 236 L CB 0.875 42.808 42.059 -0.209 0.000 1.207 236 L HN 0.088 nan 8.230 nan 0.000 0.445 237 N N 1.321 119.974 118.700 -0.078 0.000 2.438 237 N HA 0.074 4.816 4.740 0.005 0.000 0.267 237 N C -0.655 174.822 175.510 -0.054 0.000 1.222 237 N CA -0.035 52.985 53.050 -0.050 0.000 0.930 237 N CB 1.331 39.800 38.487 -0.030 0.000 1.083 237 N HN 0.196 nan 8.380 nan 0.000 0.476 238 V N 3.659 123.538 119.914 -0.059 0.000 2.427 238 V HA 0.132 4.254 4.120 0.005 0.000 0.268 238 V C 0.598 176.673 176.094 -0.032 0.000 1.046 238 V CA -0.543 61.721 62.300 -0.060 0.000 0.970 238 V CB 0.902 32.676 31.823 -0.081 0.000 1.001 238 V HN 0.378 nan 8.190 nan 0.000 0.476 239 V N 2.998 122.901 119.914 -0.019 0.000 2.628 239 V HA 0.685 4.807 4.120 0.005 0.000 0.306 239 V C -0.369 175.727 176.094 0.002 0.000 1.045 239 V CA -0.952 61.352 62.300 0.007 0.000 0.905 239 V CB 1.962 33.810 31.823 0.042 0.000 0.997 239 V HN 0.677 nan 8.190 nan 0.000 0.436 240 K N 4.864 125.272 120.400 0.014 0.000 2.334 240 K HA 0.514 4.837 4.320 0.005 0.000 0.265 240 K C -0.877 175.755 176.600 0.053 0.000 1.039 240 K CA -0.499 55.800 56.287 0.020 0.000 0.920 240 K CB 1.338 33.844 32.500 0.011 0.000 1.160 240 K HN 0.823 nan 8.250 nan 0.000 0.451 241 L N 3.834 125.116 121.223 0.098 0.000 2.367 241 L HA 0.166 4.509 4.340 0.005 0.000 0.275 241 L C 0.748 177.648 176.870 0.049 0.000 1.129 241 L CA -0.442 54.448 54.840 0.083 0.000 0.839 241 L CB 0.249 42.369 42.059 0.102 0.000 1.133 241 L HN 0.424 nan 8.230 nan 0.000 0.453 242 N N 3.574 122.284 118.700 0.018 0.000 2.467 242 N HA 0.231 4.974 4.740 0.005 0.000 0.262 242 N C -2.349 173.127 175.510 -0.055 0.000 1.234 242 N CA -1.418 51.632 53.050 0.000 0.000 0.952 242 N CB 0.249 38.742 38.487 0.010 0.000 1.158 242 N HN 0.283 nan 8.380 nan 0.000 0.463 243 P HA -0.005 nan 4.420 nan 0.000 0.260 243 P C 0.825 178.034 177.300 -0.152 0.000 1.172 243 P CA 1.002 64.033 63.100 -0.114 0.000 0.760 243 P CB 0.150 31.834 31.700 -0.026 0.000 0.773 244 G N 1.965 110.518 108.800 -0.411 0.000 2.213 244 G HA2 -0.204 3.758 3.960 0.005 0.000 0.236 244 G HA3 -0.204 3.758 3.960 0.005 0.000 0.236 244 G C 0.027 174.843 174.900 -0.141 0.000 0.991 244 G CA -0.333 44.614 45.100 -0.254 0.000 0.629 244 G HN 0.539 nan 8.290 nan 0.000 0.517 245 E N 0.473 120.550 120.200 -0.205 0.000 2.283 245 E HA 0.689 5.042 4.350 0.005 0.000 0.271 245 E C 0.243 176.823 176.600 -0.032 0.000 1.031 245 E CA 0.093 56.503 56.400 0.016 0.000 0.868 245 E CB 1.632 31.351 29.700 0.032 0.000 1.094 245 E HN 0.794 nan 8.360 nan 0.000 0.401 246 A N 2.491 125.428 122.820 0.195 0.000 2.498 246 A HA 0.719 5.041 4.320 0.005 0.000 0.298 246 A C -1.029 176.659 177.584 0.174 0.000 1.075 246 A CA -0.700 51.425 52.037 0.146 0.000 0.714 246 A CB 1.371 20.477 19.000 0.177 0.000 1.299 246 A HN 0.545 nan 8.150 nan 0.000 0.407 247 M N 1.472 121.144 119.600 0.120 0.000 2.327 247 M HA 0.396 4.879 4.480 0.005 0.000 0.298 247 M C -1.619 174.767 176.300 0.142 0.000 1.065 247 M CA -0.190 55.201 55.300 0.153 0.000 0.916 247 M CB 2.148 34.828 32.600 0.133 0.000 1.630 247 M HN 0.736 nan 8.290 nan 0.000 0.442 248 F N 4.093 124.042 119.950 -0.002 0.000 2.415 248 F HA 0.566 5.095 4.527 0.004 0.000 0.348 248 F C -1.212 174.464 175.800 -0.206 0.000 1.119 248 F CA -0.622 57.291 58.000 -0.145 0.000 1.069 248 F CB 0.794 39.651 39.000 -0.238 0.000 1.124 248 F HN 0.424 nan 8.300 nan 0.000 0.472 249 L N 7.865 128.616 121.223 -0.787 0.000 2.270 249 L HA 0.310 4.653 4.340 0.005 0.000 0.286 249 L C -0.542 176.014 176.870 -0.524 0.000 1.059 249 L CA -0.373 54.142 54.840 -0.542 0.000 0.839 249 L CB -0.147 41.547 42.059 -0.609 0.000 1.221 249 L HN 0.498 nan 8.230 nan 0.000 0.431 250 F N 1.557 121.402 119.950 -0.174 0.000 2.440 250 F HA 0.385 4.914 4.527 0.004 0.000 0.323 250 F C 1.253 177.043 175.800 -0.017 0.000 1.192 250 F CA -0.194 57.791 58.000 -0.024 0.000 1.252 250 F CB 0.576 39.603 39.000 0.046 0.000 1.214 250 F HN 0.500 nan 8.300 nan 0.000 0.578 251 A N 0.997 123.865 122.820 0.081 0.000 2.466 251 A HA 0.184 4.506 4.320 0.005 0.000 0.238 251 A C 0.619 178.184 177.584 -0.031 0.000 1.074 251 A CA -0.032 51.909 52.037 -0.160 0.000 0.774 251 A CB -0.339 18.287 19.000 -0.625 0.000 1.015 251 A HN 0.946 nan 8.150 nan 0.000 0.498 252 E N -1.195 118.979 120.200 -0.043 0.000 2.791 252 E HA -0.167 4.186 4.350 0.005 0.000 0.271 252 E C -0.545 175.991 176.600 -0.106 0.000 1.044 252 E CA 1.078 57.435 56.400 -0.072 0.000 0.814 252 E CB -2.366 27.294 29.700 -0.067 0.000 1.400 252 E HN 0.610 nan 8.360 nan 0.000 0.423 253 T N 1.159 115.668 114.554 -0.076 0.000 2.906 253 T HA 0.384 4.737 4.350 0.005 0.000 0.302 253 T C -2.672 171.950 174.700 -0.130 0.000 1.002 253 T CA -1.358 60.677 62.100 -0.109 0.000 0.988 253 T CB 1.905 70.768 68.868 -0.008 0.000 0.972 253 T HN -0.157 nan 8.240 nan 0.000 0.447 254 P HA 0.202 nan 4.420 nan 0.000 0.271 254 P C -0.472 176.672 177.300 -0.261 0.000 1.220 254 P CA -0.125 62.761 63.100 -0.357 0.000 0.768 254 P CB 0.327 31.762 31.700 -0.441 0.000 0.848 255 H N 1.087 119.965 119.070 -0.320 0.000 2.977 255 H HA 0.890 5.448 4.556 0.004 0.000 0.350 255 H C -1.676 173.448 175.328 -0.340 0.000 1.238 255 H CA -1.527 54.347 56.048 -0.291 0.000 1.124 255 H CB 1.590 31.201 29.762 -0.251 0.000 1.866 255 H HN 0.454 nan 8.280 nan 0.000 0.550 256 A N 1.154 123.847 122.820 -0.212 0.000 2.574 256 A HA 0.503 4.826 4.320 0.005 0.000 0.297 256 A C -2.157 175.346 177.584 -0.136 0.000 1.062 256 A CA -0.803 51.053 52.037 -0.301 0.000 0.686 256 A CB 1.508 20.348 19.000 -0.266 0.000 1.285 256 A HN 0.462 nan 8.150 nan 0.000 0.403 257 Y N 2.084 122.308 120.300 -0.127 0.000 2.341 257 Y HA 0.478 5.031 4.550 0.004 0.000 0.340 257 Y C 0.956 176.678 175.900 -0.298 0.000 0.997 257 Y CA -0.936 57.043 58.100 -0.201 0.000 1.149 257 Y CB 1.044 39.495 38.460 -0.016 0.000 1.171 257 Y HN 0.553 nan 8.280 nan 0.000 0.494 258 L N 1.253 122.333 121.223 -0.239 0.000 2.500 258 L HA 0.260 4.603 4.340 0.005 0.000 0.219 258 L C 0.293 177.034 176.870 -0.216 0.000 1.057 258 L CA 0.338 55.055 54.840 -0.205 0.000 0.854 258 L CB 0.587 42.542 42.059 -0.172 0.000 1.078 258 L HN 0.540 nan 8.230 nan 0.000 0.480 259 Q N -0.656 118.935 119.800 -0.348 0.000 2.468 259 Q HA 0.487 4.830 4.340 0.005 0.000 0.263 259 Q C -0.896 174.980 176.000 -0.206 0.000 0.979 259 Q CA 0.145 55.825 55.803 -0.205 0.000 0.932 259 Q CB 2.208 30.873 28.738 -0.121 0.000 1.462 259 Q HN 0.143 nan 8.270 nan 0.000 0.403 260 G N 0.298 109.121 108.800 0.038 0.000 2.373 260 G HA2 0.070 4.033 3.960 0.005 0.000 0.634 260 G HA3 0.070 4.033 3.960 0.005 0.000 0.634 260 G C -1.726 173.384 174.900 0.350 0.000 1.267 260 G CA -0.428 44.800 45.100 0.213 0.000 1.008 260 G HN 0.802 nan 8.290 nan 0.000 0.497 261 V N 0.256 120.336 119.914 0.276 0.000 2.555 261 V HA 0.911 5.034 4.120 0.005 0.000 0.302 261 V C 0.670 176.723 176.094 -0.068 0.000 1.038 261 V CA 0.243 62.620 62.300 0.128 0.000 0.887 261 V CB 1.003 32.872 31.823 0.078 0.000 0.991 261 V HN 2.314 nan 8.190 nan 0.000 0.434 262 A N 4.170 126.851 122.820 -0.231 0.000 2.594 262 A HA 0.852 5.175 4.320 0.005 0.000 0.295 262 A C -1.301 176.119 177.584 -0.273 0.000 1.071 262 A CA -0.663 51.089 52.037 -0.475 0.000 0.685 262 A CB 1.385 19.611 19.000 -1.289 0.000 1.285 262 A HN 0.736 nan 8.150 nan 0.000 0.405 263 L N 1.078 122.206 121.223 -0.158 0.000 2.350 263 L HA 0.545 4.888 4.340 0.005 0.000 0.275 263 L C 0.392 177.121 176.870 -0.235 0.000 1.099 263 L CA -0.102 54.631 54.840 -0.177 0.000 0.808 263 L CB 1.262 43.330 42.059 0.014 0.000 1.149 263 L HN 0.862 nan 8.230 nan 0.000 0.442 264 E N 2.157 122.232 120.200 -0.209 0.000 2.256 264 E HA 0.507 4.860 4.350 0.005 0.000 0.268 264 E C -1.713 174.790 176.600 -0.163 0.000 0.877 264 E CA -0.663 55.616 56.400 -0.201 0.000 0.757 264 E CB 2.334 31.956 29.700 -0.130 0.000 1.183 264 E HN 0.289 nan 8.360 nan 0.000 0.418 265 V N 5.836 125.539 119.914 -0.352 0.000 2.459 265 V HA 0.575 4.697 4.120 0.005 0.000 0.295 265 V C 0.237 175.918 176.094 -0.688 0.000 1.029 265 V CA -0.436 61.505 62.300 -0.598 0.000 0.874 265 V CB 1.073 32.309 31.823 -0.978 0.000 0.985 265 V HN 0.783 nan 8.190 nan 0.000 0.438 266 M N 3.248 122.470 119.600 -0.630 0.000 3.213 266 M HA 0.935 5.418 4.480 0.005 0.000 0.278 266 M C -0.576 175.644 176.300 -0.133 0.000 1.332 266 M CA -0.849 54.260 55.300 -0.319 0.000 0.810 266 M CB 1.840 34.336 32.600 -0.174 0.000 1.676 266 M HN 0.541 nan 8.290 nan 0.000 0.463 267 A N 0.497 123.334 122.820 0.029 0.000 2.296 267 A HA 0.420 4.743 4.320 0.005 0.000 0.264 267 A C 0.125 177.685 177.584 -0.040 0.000 1.097 267 A CA -0.163 51.883 52.037 0.014 0.000 0.811 267 A CB -0.248 18.750 19.000 -0.004 0.000 1.072 267 A HN 0.987 nan 8.150 nan 0.000 0.495 268 N N -0.565 118.122 118.700 -0.021 0.000 2.270 268 N HA 0.011 4.753 4.740 0.005 0.000 0.181 268 N C -0.243 175.326 175.510 0.098 0.000 1.016 268 N CA 1.251 54.338 53.050 0.061 0.000 0.870 268 N CB 0.105 38.591 38.487 -0.001 0.000 0.979 268 N HN 0.389 nan 8.380 nan 0.000 0.431 269 S N 0.310 116.029 115.700 0.032 0.000 2.561 269 S HA 0.294 4.767 4.470 0.005 0.000 0.303 269 S C -1.269 173.334 174.600 0.005 0.000 1.110 269 S CA -0.980 57.251 58.200 0.051 0.000 1.034 269 S CB 1.441 64.666 63.200 0.042 0.000 1.010 269 S HN 0.258 nan 8.310 nan 0.000 0.482 270 D N 1.545 121.955 120.400 0.017 0.000 2.566 270 D HA 0.353 4.995 4.640 0.005 0.000 0.254 270 D C -1.274 175.042 176.300 0.026 0.000 1.090 270 D CA -0.768 53.220 54.000 -0.021 0.000 1.034 270 D CB 0.795 41.531 40.800 -0.107 0.000 1.434 270 D HN 0.321 nan 8.370 nan 0.000 0.509 271 N N -0.430 118.283 118.700 0.021 0.000 2.342 271 N HA 0.467 5.210 4.740 0.005 0.000 0.293 271 N C -1.010 174.496 175.510 -0.007 0.000 1.026 271 N CA -0.507 52.517 53.050 -0.044 0.000 0.857 271 N CB 2.445 40.892 38.487 -0.066 0.000 1.256 271 N HN 0.244 nan 8.380 nan 0.000 0.484 272 V N 2.894 122.727 119.914 -0.135 0.000 2.482 272 V HA 0.427 4.550 4.120 0.005 0.000 0.295 272 V C -0.169 175.804 176.094 -0.202 0.000 1.026 272 V CA -0.699 61.540 62.300 -0.102 0.000 0.856 272 V CB 1.841 33.631 31.823 -0.055 0.000 1.001 272 V HN 0.460 nan 8.190 nan 0.000 0.424 273 L N 4.993 126.097 121.223 -0.198 0.000 2.307 273 L HA 0.630 4.973 4.340 0.005 0.000 0.284 273 L C 0.293 177.054 176.870 -0.182 0.000 1.023 273 L CA -0.613 54.129 54.840 -0.163 0.000 0.810 273 L CB 1.758 43.754 42.059 -0.106 0.000 1.231 273 L HN 0.522 nan 8.230 nan 0.000 0.423 274 R N 1.736 122.140 120.500 -0.160 0.000 2.349 274 R HA 0.546 4.888 4.340 0.005 0.000 0.299 274 R C 0.121 176.321 176.300 -0.166 0.000 1.027 274 R CA -0.212 55.776 56.100 -0.186 0.000 0.958 274 R CB 1.456 31.658 30.300 -0.163 0.000 1.047 274 R HN 0.781 nan 8.270 nan 0.000 0.468 275 A N 1.834 124.542 122.820 -0.186 0.000 2.616 275 A HA 0.494 4.817 4.320 0.005 0.000 0.294 275 A C 0.205 177.656 177.584 -0.221 0.000 1.091 275 A CA 0.143 52.094 52.037 -0.145 0.000 0.971 275 A CB 0.495 19.501 19.000 0.011 0.000 1.222 275 A HN 0.902 nan 8.150 nan 0.000 0.521 276 G N -1.119 107.537 108.800 -0.239 0.000 2.354 276 G HA2 0.309 4.272 3.960 0.005 0.000 0.582 276 G HA3 0.309 4.272 3.960 0.005 0.000 0.582 276 G C -0.072 174.621 174.900 -0.344 0.000 1.316 276 G CA -0.506 44.438 45.100 -0.260 0.000 0.995 276 G HN 1.140 nan 8.290 nan 0.000 0.573 277 L N -0.984 119.971 121.223 -0.446 0.000 3.660 277 L HA -0.133 4.210 4.340 0.005 0.000 0.440 277 L C 0.359 176.782 176.870 -0.746 0.000 1.262 277 L CA 1.146 55.419 54.840 -0.945 0.000 0.837 277 L CB -1.909 39.531 42.059 -1.032 0.000 1.689 277 L HN 1.468 nan 8.230 nan 0.000 0.890 278 T N -1.540 112.848 114.554 -0.277 0.000 2.942 278 T HA 0.598 4.951 4.350 0.005 0.000 0.327 278 T C -2.049 172.680 174.700 0.048 0.000 1.360 278 T CA -0.489 61.584 62.100 -0.045 0.000 1.055 278 T CB 2.078 70.883 68.868 -0.105 0.000 1.261 278 T HN 0.034 nan 8.240 nan 0.000 0.485 279 P HA 0.276 nan 4.420 nan 0.000 0.255 279 P C -0.094 177.245 177.300 0.066 0.000 1.248 279 P CA -0.056 63.094 63.100 0.084 0.000 0.807 279 P CB 0.240 31.997 31.700 0.094 0.000 1.150 280 K N 0.326 120.755 120.400 0.048 0.000 2.185 280 K HA 0.136 4.459 4.320 0.005 0.000 0.271 280 K C -0.067 176.580 176.600 0.077 0.000 1.013 280 K CA -0.744 55.583 56.287 0.067 0.000 0.943 280 K CB 0.347 32.873 32.500 0.043 0.000 0.998 280 K HN -0.017 nan 8.250 nan 0.000 0.468 281 Y N 2.675 122.974 120.300 -0.002 0.000 2.610 281 Y HA 0.130 4.683 4.550 0.005 0.000 0.332 281 Y C -0.480 175.414 175.900 -0.010 0.000 1.201 281 Y CA 0.018 58.115 58.100 -0.004 0.000 1.465 281 Y CB 0.329 38.792 38.460 0.004 0.000 1.283 281 Y HN 0.350 nan 8.280 nan 0.000 0.563 282 I N 5.980 126.113 120.570 -0.728 0.000 2.404 282 I HA 0.148 4.321 4.170 0.005 0.000 0.293 282 I C -0.655 174.866 176.117 -0.994 0.000 0.992 282 I CA -0.899 60.012 61.300 -0.648 0.000 1.149 282 I CB 1.396 39.190 38.000 -0.343 0.000 1.315 282 I HN 0.597 nan 8.210 nan 0.000 0.446 283 D N 6.874 126.910 120.400 -0.607 0.000 2.402 283 D HA 0.187 4.830 4.640 0.005 0.000 0.235 283 D C 0.965 177.182 176.300 -0.139 0.000 1.226 283 D CA 0.151 53.984 54.000 -0.278 0.000 0.918 283 D CB 0.693 41.494 40.800 0.001 0.000 1.043 283 D HN 0.434 nan 8.370 nan 0.000 0.506 284 I N 4.678 125.168 120.570 -0.133 0.000 2.179 284 I HA -0.159 4.014 4.170 0.005 0.000 0.242 284 I C -0.667 175.467 176.117 0.029 0.000 1.088 284 I CA 0.647 61.916 61.300 -0.050 0.000 1.357 284 I CB -1.018 36.945 38.000 -0.062 0.000 1.051 284 I HN 0.348 nan 8.210 nan 0.000 0.409 285 P HA -0.205 nan 4.420 nan 0.000 0.217 285 P C 1.452 178.800 177.300 0.079 0.000 1.150 285 P CA 1.405 64.541 63.100 0.060 0.000 0.832 285 P CB -0.031 31.700 31.700 0.052 0.000 0.787 286 E N -0.350 119.895 120.200 0.074 0.000 2.051 286 E HA -0.206 4.147 4.350 0.005 0.000 0.192 286 E C 1.900 178.562 176.600 0.104 0.000 0.991 286 E CA 0.875 57.332 56.400 0.094 0.000 0.799 286 E CB -0.683 29.081 29.700 0.107 0.000 0.748 286 E HN -0.018 nan 8.360 nan 0.000 0.449 287 L N 0.865 122.141 121.223 0.088 0.000 1.971 287 L HA -0.195 4.148 4.340 0.005 0.000 0.215 287 L C 2.409 179.375 176.870 0.160 0.000 1.072 287 L CA 1.703 56.606 54.840 0.105 0.000 0.758 287 L CB -0.783 41.338 42.059 0.103 0.000 0.889 287 L HN 0.107 nan 8.230 nan 0.000 0.433 288 V N 0.267 120.310 119.914 0.215 0.000 2.324 288 V HA -0.340 3.783 4.120 0.005 0.000 0.250 288 V C 2.774 179.009 176.094 0.235 0.000 1.060 288 V CA 1.766 64.246 62.300 0.300 0.000 1.042 288 V CB -1.360 30.613 31.823 0.250 0.000 0.650 288 V HN 0.669 nan 8.190 nan 0.000 0.450 289 A N -0.368 122.543 122.820 0.152 0.000 2.125 289 A HA -0.139 4.184 4.320 0.005 0.000 0.219 289 A C 1.711 179.357 177.584 0.104 0.000 1.156 289 A CA 1.464 53.573 52.037 0.119 0.000 0.671 289 A CB -0.402 18.655 19.000 0.095 0.000 0.794 289 A HN 0.622 nan 8.150 nan 0.000 0.459 290 N N -0.210 118.546 118.700 0.095 0.000 2.273 290 N HA 0.220 4.962 4.740 0.005 0.000 0.231 290 N C -1.010 174.491 175.510 -0.015 0.000 1.134 290 N CA 0.244 53.328 53.050 0.056 0.000 0.856 290 N CB 1.209 39.742 38.487 0.077 0.000 1.068 290 N HN 0.151 nan 8.380 nan 0.000 0.510 291 V N 0.974 120.855 119.914 -0.054 0.000 2.588 291 V HA 0.243 4.365 4.120 0.005 0.000 0.304 291 V C 0.066 175.976 176.094 -0.306 0.000 1.042 291 V CA -0.912 61.220 62.300 -0.280 0.000 0.877 291 V CB 2.790 34.248 31.823 -0.607 0.000 0.996 291 V HN -0.068 nan 8.190 nan 0.000 0.425 292 K N 3.951 124.191 120.400 -0.267 0.000 2.263 292 K HA 0.425 4.747 4.320 0.005 0.000 0.282 292 K C -0.912 175.554 176.600 -0.223 0.000 1.089 292 K CA -0.381 55.813 56.287 -0.154 0.000 0.907 292 K CB 0.258 32.718 32.500 -0.066 0.000 1.148 292 K HN 0.520 nan 8.250 nan 0.000 0.470 293 F N 2.287 122.175 119.950 -0.104 0.000 2.626 293 F HA 0.097 4.626 4.527 0.004 0.000 0.353 293 F C 0.248 175.949 175.800 -0.165 0.000 1.230 293 F CA -0.135 57.667 58.000 -0.329 0.000 1.298 293 F CB 0.683 39.469 39.000 -0.356 0.000 1.670 293 F HN 0.271 nan 8.300 nan 0.000 0.633 294 E N 2.713 122.901 120.200 -0.021 0.000 2.274 294 E HA 0.296 4.649 4.350 0.005 0.000 0.269 294 E C -2.628 173.936 176.600 -0.060 0.000 0.891 294 E CA -2.313 54.077 56.400 -0.018 0.000 0.784 294 E CB 2.286 31.980 29.700 -0.011 0.000 1.225 294 E HN 0.154 nan 8.360 nan 0.000 0.412 295 P HA 0.237 nan 4.420 nan 0.000 0.267 295 P C -0.727 176.495 177.300 -0.129 0.000 1.200 295 P CA -0.243 62.727 63.100 -0.217 0.000 0.772 295 P CB 0.643 32.046 31.700 -0.494 0.000 0.855 296 K N 3.523 123.877 120.400 -0.078 0.000 2.450 296 K HA 0.462 4.785 4.320 0.005 0.000 0.257 296 K C -2.560 174.006 176.600 -0.055 0.000 0.953 296 K CA -2.487 53.754 56.287 -0.076 0.000 0.844 296 K CB 0.702 33.162 32.500 -0.067 0.000 1.103 296 K HN 0.208 nan 8.250 nan 0.000 0.429 297 P HA 0.002 nan 4.420 nan 0.000 0.269 297 P C -0.034 177.261 177.300 -0.009 0.000 1.209 297 P CA -0.002 63.079 63.100 -0.032 0.000 0.776 297 P CB 1.091 32.774 31.700 -0.029 0.000 0.876 298 A N 3.663 126.483 122.820 0.001 0.000 1.917 298 A HA -0.148 4.175 4.320 0.005 0.000 0.219 298 A C 2.240 179.839 177.584 0.025 0.000 1.182 298 A CA 2.193 54.238 52.037 0.014 0.000 0.633 298 A CB -1.856 17.153 19.000 0.015 0.000 0.819 298 A HN 0.651 nan 8.150 nan 0.000 0.448 299 G N -0.883 107.929 108.800 0.021 0.000 2.653 299 G HA2 -0.067 3.896 3.960 0.005 0.000 0.212 299 G HA3 -0.067 3.896 3.960 0.005 0.000 0.212 299 G C 0.985 175.907 174.900 0.037 0.000 1.138 299 G CA 0.853 45.969 45.100 0.027 0.000 0.782 299 G HN 0.726 nan 8.290 nan 0.000 0.535 300 E N -0.662 119.560 120.200 0.037 0.000 2.583 300 E HA 0.256 4.609 4.350 0.005 0.000 0.213 300 E C 1.754 178.411 176.600 0.095 0.000 0.989 300 E CA -0.339 56.092 56.400 0.052 0.000 0.991 300 E CB 0.390 30.099 29.700 0.015 0.000 1.040 300 E HN 0.347 nan 8.360 nan 0.000 0.481 301 L N 0.461 121.740 121.223 0.093 0.000 2.068 301 L HA 0.067 4.410 4.340 0.005 0.000 0.204 301 L C 1.022 177.989 176.870 0.163 0.000 1.076 301 L CA 0.668 55.583 54.840 0.123 0.000 0.753 301 L CB -0.078 42.033 42.059 0.087 0.000 0.910 301 L HN 0.118 nan 8.230 nan 0.000 0.439 302 L N 0.839 122.145 121.223 0.140 0.000 2.367 302 L HA 0.156 4.499 4.340 0.005 0.000 0.275 302 L C 0.270 177.249 176.870 0.182 0.000 1.129 302 L CA -0.512 54.425 54.840 0.161 0.000 0.839 302 L CB 0.732 42.871 42.059 0.134 0.000 1.133 302 L HN 0.192 nan 8.230 nan 0.000 0.453 303 T N 0.457 115.150 114.554 0.230 0.000 2.870 303 T HA 0.426 4.779 4.350 0.005 0.000 0.300 303 T C 0.253 175.058 174.700 0.175 0.000 0.989 303 T CA -0.868 61.363 62.100 0.218 0.000 1.139 303 T CB 1.199 70.226 68.868 0.265 0.000 0.920 303 T HN 0.665 nan 8.240 nan 0.000 0.537 304 A N 5.738 128.608 122.820 0.082 0.000 2.302 304 A HA 0.575 4.898 4.320 0.005 0.000 0.295 304 A C -1.720 175.803 177.584 -0.101 0.000 1.235 304 A CA -1.590 50.451 52.037 0.006 0.000 0.876 304 A CB -0.281 18.722 19.000 0.004 0.000 1.133 304 A HN 0.729 nan 8.150 nan 0.000 0.533 305 P HA 0.358 nan 4.420 nan 0.000 0.274 305 P C -0.737 176.397 177.300 -0.278 0.000 1.246 305 P CA -0.227 62.564 63.100 -0.515 0.000 0.795 305 P CB 1.019 32.129 31.700 -0.984 0.000 1.006 306 V N 1.193 120.955 119.914 -0.253 0.000 2.444 306 V HA 0.332 4.455 4.120 0.005 0.000 0.294 306 V C 0.199 176.203 176.094 -0.151 0.000 1.022 306 V CA -0.727 61.482 62.300 -0.152 0.000 0.850 306 V CB 1.240 33.004 31.823 -0.100 0.000 0.992 306 V HN 0.456 nan 8.190 nan 0.000 0.426 307 K N 2.841 123.170 120.400 -0.118 0.000 2.211 307 K HA 0.617 4.940 4.320 0.005 0.000 0.275 307 K C -0.369 176.185 176.600 -0.076 0.000 1.024 307 K CA 0.168 56.394 56.287 -0.103 0.000 0.887 307 K CB 1.428 33.879 32.500 -0.082 0.000 1.084 307 K HN 0.731 nan 8.250 nan 0.000 0.463 308 S N 3.469 119.122 115.700 -0.078 0.000 2.733 308 S HA 0.617 5.090 4.470 0.005 0.000 0.294 308 S C 0.250 174.818 174.600 -0.054 0.000 1.149 308 S CA 0.218 58.384 58.200 -0.056 0.000 1.034 308 S CB 0.252 63.424 63.200 -0.048 0.000 1.015 308 S HN 1.025 nan 8.310 nan 0.000 0.486 309 G N 4.311 113.087 108.800 -0.040 0.000 2.629 309 G HA2 -0.282 3.681 3.960 0.005 0.000 0.313 309 G HA3 -0.282 3.681 3.960 0.005 0.000 0.313 309 G C 0.990 175.867 174.900 -0.038 0.000 1.217 309 G CA 0.388 45.469 45.100 -0.033 0.000 0.994 309 G HN 1.785 nan 8.290 nan 0.000 0.549 310 A N 0.503 123.302 122.820 -0.035 0.000 2.275 310 A HA 0.536 4.859 4.320 0.005 0.000 0.212 310 A C 0.981 178.507 177.584 -0.097 0.000 1.201 310 A CA 1.528 53.542 52.037 -0.037 0.000 0.843 310 A CB -0.078 18.920 19.000 -0.004 0.000 0.873 310 A HN 0.754 nan 8.150 nan 0.000 0.492 311 E N 0.213 120.327 120.200 -0.143 0.000 2.200 311 E HA 0.428 4.781 4.350 0.005 0.000 0.283 311 E C -1.381 175.071 176.600 -0.246 0.000 1.015 311 E CA -0.609 55.607 56.400 -0.307 0.000 0.819 311 E CB 0.730 30.286 29.700 -0.239 0.000 1.081 311 E HN 0.163 nan 8.360 nan 0.000 0.397 312 L N 5.307 126.356 121.223 -0.290 0.000 2.301 312 L HA 0.347 4.689 4.340 0.005 0.000 0.278 312 L C -1.048 175.706 176.870 -0.194 0.000 1.022 312 L CA -0.382 54.333 54.840 -0.208 0.000 0.854 312 L CB 1.083 43.070 42.059 -0.120 0.000 1.226 312 L HN 0.553 nan 8.230 nan 0.000 0.429 313 D N 3.271 123.565 120.400 -0.177 0.000 2.255 313 D HA 0.287 4.930 4.640 0.005 0.000 0.249 313 D C -1.073 175.148 176.300 -0.132 0.000 1.078 313 D CA 0.164 54.132 54.000 -0.054 0.000 0.896 313 D CB 0.680 41.474 40.800 -0.010 0.000 1.194 313 D HN 0.332 nan 8.370 nan 0.000 0.429 314 F N 3.843 123.832 119.950 0.065 0.000 2.293 314 F HA 0.335 4.865 4.527 0.004 0.000 0.370 314 F C -1.855 173.976 175.800 0.052 0.000 1.090 314 F CA -2.021 56.051 58.000 0.120 0.000 1.133 314 F CB 1.441 40.615 39.000 0.291 0.000 1.360 314 F HN 0.153 nan 8.300 nan 0.000 0.489 315 P HA 0.180 nan 4.420 nan 0.000 0.271 315 P C -0.446 176.795 177.300 -0.098 0.000 1.220 315 P CA 0.207 63.300 63.100 -0.011 0.000 0.768 315 P CB 0.907 32.582 31.700 -0.041 0.000 0.848 316 I N 5.734 126.192 120.570 -0.187 0.000 2.436 316 I HA 0.253 4.426 4.170 0.005 0.000 0.289 316 I C -1.614 174.250 176.117 -0.421 0.000 1.010 316 I CA -2.364 58.674 61.300 -0.437 0.000 1.098 316 I CB 2.456 40.256 38.000 -0.334 0.000 1.266 316 I HN 0.238 nan 8.210 nan 0.000 0.434 317 P HA 0.104 nan 4.420 nan 0.000 0.261 317 P C -0.719 176.451 177.300 -0.217 0.000 1.650 317 P CA 0.299 63.227 63.100 -0.287 0.000 0.846 317 P CB -0.324 31.252 31.700 -0.207 0.000 1.758 318 V N -0.596 119.163 119.914 -0.258 0.000 3.087 318 V HA 0.201 4.324 4.120 0.005 0.000 0.306 318 V C 0.499 176.457 176.094 -0.227 0.000 1.187 318 V CA -0.587 61.579 62.300 -0.222 0.000 0.999 318 V CB 2.244 33.877 31.823 -0.317 0.000 1.049 318 V HN -0.195 nan 8.190 nan 0.000 0.431 319 D N 0.452 120.777 120.400 -0.125 0.000 2.305 319 D HA -0.005 4.638 4.640 0.005 0.000 0.206 319 D C 1.275 177.553 176.300 -0.038 0.000 0.974 319 D CA 0.830 54.810 54.000 -0.032 0.000 0.871 319 D CB 0.204 41.057 40.800 0.088 0.000 0.947 319 D HN 0.736 nan 8.370 nan 0.000 0.516 320 D N -0.432 119.838 120.400 -0.216 0.000 2.104 320 D HA -0.049 4.594 4.640 0.005 0.000 0.194 320 D C 0.334 176.438 176.300 -0.327 0.000 0.994 320 D CA 1.099 54.840 54.000 -0.432 0.000 0.830 320 D CB 0.088 40.576 40.800 -0.519 0.000 0.959 320 D HN 0.364 nan 8.370 nan 0.000 0.452 321 F N -2.750 117.114 119.950 -0.143 0.000 2.713 321 F HA 0.761 5.291 4.527 0.004 0.000 0.311 321 F C -1.384 174.246 175.800 -0.283 0.000 1.141 321 F CA -1.695 56.187 58.000 -0.197 0.000 0.939 321 F CB 1.229 40.111 39.000 -0.197 0.000 1.325 321 F HN -0.181 nan 8.300 nan 0.000 0.453 322 A N 1.292 124.018 122.820 -0.157 0.000 2.469 322 A HA 0.866 5.189 4.320 0.005 0.000 0.299 322 A C -2.385 175.138 177.584 -0.101 0.000 1.098 322 A CA -0.714 51.174 52.037 -0.249 0.000 0.737 322 A CB 1.822 20.384 19.000 -0.729 0.000 1.312 322 A HN 0.980 nan 8.150 nan 0.000 0.414 323 F N 1.514 121.409 119.950 -0.092 0.000 2.557 323 F HA 0.663 5.193 4.527 0.004 0.000 0.316 323 F C -0.078 175.792 175.800 0.118 0.000 1.141 323 F CA -0.109 57.841 58.000 -0.083 0.000 0.922 323 F CB 2.173 41.065 39.000 -0.180 0.000 1.194 323 F HN 0.812 nan 8.300 nan 0.000 0.443 324 S N 6.433 121.890 115.700 -0.406 0.000 2.556 324 S HA 0.768 5.241 4.470 0.005 0.000 0.271 324 S C -2.177 172.128 174.600 -0.492 0.000 1.135 324 S CA -0.948 57.072 58.200 -0.301 0.000 0.858 324 S CB 2.065 65.209 63.200 -0.092 0.000 1.114 324 S HN 0.579 nan 8.310 nan 0.000 0.468 325 L N 2.454 123.446 121.223 -0.385 0.000 2.322 325 L HA 0.533 4.875 4.340 0.005 0.000 0.281 325 L C -1.206 175.468 176.870 -0.327 0.000 1.014 325 L CA -0.256 54.437 54.840 -0.245 0.000 0.815 325 L CB 1.346 43.354 42.059 -0.085 0.000 1.247 325 L HN 0.917 nan 8.230 nan 0.000 0.421 326 H N 1.470 120.485 119.070 -0.092 0.000 2.587 326 H HA 0.304 4.862 4.556 0.005 0.000 0.325 326 H C -0.716 174.589 175.328 -0.039 0.000 1.012 326 H CA -0.762 55.244 56.048 -0.070 0.000 1.213 326 H CB 1.043 30.748 29.762 -0.097 0.000 1.431 326 H HN 0.349 nan 8.280 nan 0.000 0.492 327 D N 3.668 124.093 120.400 0.042 0.000 2.371 327 D HA 0.056 4.699 4.640 0.005 0.000 0.256 327 D C 0.162 176.482 176.300 0.034 0.000 1.193 327 D CA -0.024 53.997 54.000 0.034 0.000 0.881 327 D CB 0.876 41.686 40.800 0.016 0.000 1.143 327 D HN 0.373 nan 8.370 nan 0.000 0.473 328 L N 1.681 122.919 121.223 0.025 0.000 2.371 328 L HA 0.507 4.850 4.340 0.005 0.000 0.272 328 L C 0.753 177.626 176.870 0.006 0.000 1.124 328 L CA -0.217 54.629 54.840 0.010 0.000 0.816 328 L CB 1.051 43.109 42.059 -0.002 0.000 1.129 328 L HN 0.369 nan 8.230 nan 0.000 0.448 329 A N 2.354 125.174 122.820 -0.000 0.000 2.437 329 A HA 0.633 4.956 4.320 0.005 0.000 0.292 329 A C 0.458 178.038 177.584 -0.007 0.000 1.173 329 A CA -0.641 51.395 52.037 -0.002 0.000 0.785 329 A CB 1.076 20.075 19.000 -0.002 0.000 1.351 329 A HN 0.721 nan 8.150 nan 0.000 0.431 330 L N -0.351 120.868 121.223 -0.006 0.000 2.313 330 L HA 0.027 4.370 4.340 0.005 0.000 0.214 330 L C 1.366 178.230 176.870 -0.010 0.000 1.119 330 L CA 0.767 55.602 54.840 -0.008 0.000 0.809 330 L CB -0.072 41.983 42.059 -0.006 0.000 0.933 330 L HN 0.752 nan 8.230 nan 0.000 0.449 331 Q N 0.986 120.780 119.800 -0.010 0.000 2.267 331 Q HA 0.133 4.476 4.340 0.005 0.000 0.255 331 Q C -0.117 175.874 176.000 -0.015 0.000 0.923 331 Q CA -0.355 55.440 55.803 -0.012 0.000 0.925 331 Q CB 0.967 29.699 28.738 -0.010 0.000 1.195 331 Q HN 0.292 nan 8.270 nan 0.000 0.417 332 E N 1.751 121.940 120.200 -0.019 0.000 2.452 332 E HA 0.119 4.472 4.350 0.005 0.000 0.261 332 E C 0.112 176.698 176.600 -0.025 0.000 0.987 332 E CA 0.594 56.979 56.400 -0.024 0.000 0.926 332 E CB 0.624 30.308 29.700 -0.028 0.000 0.934 332 E HN 0.789 nan 8.360 nan 0.000 0.452 333 T N -0.676 113.860 114.554 -0.029 0.000 2.924 333 T HA 0.383 4.736 4.350 0.005 0.000 0.291 333 T C -0.076 174.595 174.700 -0.047 0.000 1.045 333 T CA -0.971 61.112 62.100 -0.029 0.000 1.015 333 T CB 1.819 70.679 68.868 -0.014 0.000 1.103 333 T HN 0.182 nan 8.240 nan 0.000 0.496 334 S N 0.605 116.275 115.700 -0.050 0.000 2.475 334 S HA 0.561 5.034 4.470 0.005 0.000 0.281 334 S C -0.333 174.208 174.600 -0.099 0.000 1.198 334 S CA -0.874 57.282 58.200 -0.073 0.000 1.063 334 S CB -0.348 62.813 63.200 -0.064 0.000 0.972 334 S HN 0.563 nan 8.310 nan 0.000 0.486 335 I N 4.507 124.987 120.570 -0.150 0.000 2.405 335 I HA 0.427 4.600 4.170 0.005 0.000 0.280 335 I C 0.623 176.600 176.117 -0.233 0.000 1.027 335 I CA -0.513 60.648 61.300 -0.231 0.000 1.161 335 I CB 1.219 39.004 38.000 -0.358 0.000 1.300 335 I HN 0.639 nan 8.210 nan 0.000 0.463 336 G N 6.199 114.863 108.800 -0.226 0.000 2.482 336 G HA2 0.743 4.706 3.960 0.005 0.000 0.317 336 G HA3 0.743 4.706 3.960 0.005 0.000 0.317 336 G C -1.174 173.553 174.900 -0.287 0.000 1.241 336 G CA -0.274 44.687 45.100 -0.232 0.000 0.967 336 G HN 0.464 nan 8.290 nan 0.000 0.482 337 Q N 0.273 119.905 119.800 -0.280 0.000 2.511 337 Q HA 0.284 4.627 4.340 0.005 0.000 0.289 337 Q C -0.868 175.012 176.000 -0.200 0.000 1.021 337 Q CA -0.931 54.738 55.803 -0.225 0.000 0.785 337 Q CB 1.481 30.101 28.738 -0.196 0.000 1.472 337 Q HN 0.659 nan 8.270 nan 0.000 0.411 338 H N -0.087 119.029 119.070 0.076 0.000 2.539 338 H HA 0.201 4.760 4.556 0.005 0.000 0.267 338 H C 0.407 175.784 175.328 0.082 0.000 0.982 338 H CA 0.878 56.966 56.048 0.068 0.000 1.146 338 H CB 0.675 30.480 29.762 0.072 0.000 1.382 338 H HN 0.691 nan 8.280 nan 0.000 0.577 339 S N -0.553 115.259 115.700 0.187 0.000 2.745 339 S HA 0.745 5.217 4.470 0.005 0.000 0.306 339 S C 0.060 174.717 174.600 0.094 0.000 1.137 339 S CA -0.732 57.572 58.200 0.174 0.000 0.900 339 S CB 1.644 64.993 63.200 0.248 0.000 1.176 339 S HN 0.200 nan 8.310 nan 0.000 0.520 340 A N 0.165 123.043 122.820 0.096 0.000 2.507 340 A HA 0.605 4.927 4.320 0.005 0.000 0.235 340 A C 0.430 178.065 177.584 0.086 0.000 1.070 340 A CA 0.212 52.234 52.037 -0.024 0.000 0.768 340 A CB -0.820 18.261 19.000 0.135 0.000 1.011 340 A HN 1.922 nan 8.150 nan 0.000 0.502 341 A N 1.145 123.898 122.820 -0.113 0.000 2.520 341 A HA 0.653 4.976 4.320 0.005 0.000 0.298 341 A C -0.765 176.829 177.584 0.017 0.000 1.051 341 A CA -0.434 51.616 52.037 0.022 0.000 0.690 341 A CB 0.984 19.925 19.000 -0.099 0.000 1.281 341 A HN 0.736 nan 8.150 nan 0.000 0.402 342 I N 2.388 123.045 120.570 0.146 0.000 2.362 342 I HA 0.330 4.502 4.170 0.005 0.000 0.289 342 I C -0.862 175.337 176.117 0.137 0.000 0.994 342 I CA -0.428 61.009 61.300 0.228 0.000 1.158 342 I CB 1.487 39.742 38.000 0.425 0.000 1.315 342 I HN 0.502 nan 8.210 nan 0.000 0.451 343 L N 6.815 128.113 121.223 0.126 0.000 2.282 343 L HA 0.452 4.794 4.340 0.005 0.000 0.288 343 L C -0.875 176.120 176.870 0.208 0.000 1.033 343 L CA -0.486 54.409 54.840 0.092 0.000 0.807 343 L CB 1.349 43.392 42.059 -0.026 0.000 1.209 343 L HN 0.442 nan 8.230 nan 0.000 0.423 344 F N 4.074 124.066 119.950 0.070 0.000 2.507 344 F HA 0.388 4.918 4.527 0.004 0.000 0.328 344 F C -0.179 175.619 175.800 -0.003 0.000 1.136 344 F CA -1.000 57.027 58.000 0.045 0.000 0.930 344 F CB 1.102 40.176 39.000 0.123 0.000 1.166 344 F HN 0.455 nan 8.300 nan 0.000 0.436 345 C N 7.351 126.282 119.300 -0.614 0.000 2.566 345 C HA 0.382 4.845 4.460 0.005 0.000 0.393 345 C C 1.307 175.836 174.990 -0.768 0.000 1.309 345 C CA -0.200 58.519 59.018 -0.499 0.000 1.801 345 C CB -0.559 26.978 27.740 -0.340 0.000 2.493 345 C HN 0.868 nan 8.230 nan 0.000 0.575 346 V N 5.140 124.882 119.914 -0.285 0.000 2.379 346 V HA 0.097 4.219 4.120 0.005 0.000 0.243 346 V C 0.897 177.017 176.094 0.043 0.000 1.035 346 V CA 1.822 64.108 62.300 -0.025 0.000 1.035 346 V CB -0.443 31.504 31.823 0.207 0.000 0.673 346 V HN 0.968 nan 8.190 nan 0.000 0.457 347 E N -2.573 117.638 120.200 0.019 0.000 2.437 347 E HA 0.536 4.888 4.350 0.005 0.000 0.280 347 E C 0.220 176.826 176.600 0.010 0.000 1.044 347 E CA -0.280 56.147 56.400 0.045 0.000 0.826 347 E CB 1.520 31.269 29.700 0.082 0.000 1.358 347 E HN 0.306 nan 8.360 nan 0.000 0.459 348 G N 0.995 109.803 108.800 0.013 0.000 2.552 348 G HA2 -0.283 3.680 3.960 0.005 0.000 0.267 348 G HA3 -0.283 3.680 3.960 0.005 0.000 0.267 348 G C -0.354 174.537 174.900 -0.015 0.000 1.174 348 G CA 0.547 45.648 45.100 0.002 0.000 0.955 348 G HN 1.021 nan 8.290 nan 0.000 0.546 349 E N -0.653 119.532 120.200 -0.025 0.000 2.451 349 E HA 0.565 4.918 4.350 0.005 0.000 0.295 349 E C -0.692 175.884 176.600 -0.040 0.000 0.966 349 E CA -0.155 56.222 56.400 -0.038 0.000 0.808 349 E CB 0.979 30.663 29.700 -0.026 0.000 1.242 349 E HN 1.728 nan 8.360 nan 0.000 0.412 350 A N 3.296 126.083 122.820 -0.055 0.000 2.304 350 A HA 0.628 4.951 4.320 0.005 0.000 0.323 350 A C -0.789 176.767 177.584 -0.045 0.000 1.195 350 A CA -0.587 51.419 52.037 -0.052 0.000 0.826 350 A CB 1.346 20.306 19.000 -0.067 0.000 1.184 350 A HN 0.310 nan 8.150 nan 0.000 0.496 351 V N 3.897 123.788 119.914 -0.039 0.000 2.394 351 V HA 0.383 4.506 4.120 0.005 0.000 0.282 351 V C -0.199 175.869 176.094 -0.043 0.000 1.031 351 V CA -0.158 62.121 62.300 -0.036 0.000 0.881 351 V CB 0.973 32.779 31.823 -0.028 0.000 0.982 351 V HN 0.734 nan 8.190 nan 0.000 0.451 352 L N 5.638 126.835 121.223 -0.043 0.000 2.322 352 L HA 0.682 5.025 4.340 0.005 0.000 0.281 352 L C -0.044 176.800 176.870 -0.042 0.000 1.014 352 L CA -0.502 54.307 54.840 -0.051 0.000 0.815 352 L CB 1.757 43.783 42.059 -0.056 0.000 1.247 352 L HN 0.535 nan 8.230 nan 0.000 0.421 353 R N 2.450 122.922 120.500 -0.046 0.000 2.534 353 R HA 0.513 4.855 4.340 0.005 0.000 0.301 353 R C -1.200 175.076 176.300 -0.041 0.000 0.961 353 R CA -0.892 55.186 56.100 -0.038 0.000 0.871 353 R CB 1.723 32.003 30.300 -0.033 0.000 1.170 353 R HN 0.397 nan 8.270 nan 0.000 0.446 354 K N 4.145 124.525 120.400 -0.033 0.000 2.604 354 K HA 0.228 4.550 4.320 0.005 0.000 0.247 354 K C -0.597 175.988 176.600 -0.024 0.000 0.956 354 K CA -0.353 55.915 56.287 -0.033 0.000 0.896 354 K CB 0.597 33.077 32.500 -0.034 0.000 1.131 354 K HN 0.699 nan 8.250 nan 0.000 0.440 355 D N 2.058 122.443 120.400 -0.024 0.000 3.899 355 D HA -0.373 4.270 4.640 0.005 0.000 0.146 355 D C 1.083 177.374 176.300 -0.016 0.000 0.820 355 D CA 2.290 56.279 54.000 -0.018 0.000 1.056 355 D CB -0.713 40.078 40.800 -0.014 0.000 0.474 355 D HN 0.602 nan 8.370 nan 0.000 0.457 356 E N 1.375 121.567 120.200 -0.012 0.000 2.216 356 E HA -0.064 4.288 4.350 0.005 0.000 0.192 356 E C 1.368 177.962 176.600 -0.010 0.000 0.988 356 E CA 1.565 57.959 56.400 -0.010 0.000 0.834 356 E CB -0.252 29.443 29.700 -0.007 0.000 0.772 356 E HN 0.452 nan 8.360 nan 0.000 0.479 357 Q N 0.364 120.157 119.800 -0.010 0.000 2.332 357 Q HA 0.266 4.609 4.340 0.005 0.000 0.263 357 Q C -0.039 175.953 176.000 -0.014 0.000 0.979 357 Q CA -0.336 55.462 55.803 -0.010 0.000 0.885 357 Q CB 0.529 29.262 28.738 -0.007 0.000 1.218 357 Q HN 0.561 nan 8.270 nan 0.000 0.405 358 R N 3.022 123.515 120.500 -0.013 0.000 2.725 358 R HA 0.708 5.051 4.340 0.005 0.000 0.277 358 R C -2.095 174.197 176.300 -0.014 0.000 0.987 358 R CA -0.919 55.171 56.100 -0.016 0.000 0.901 358 R CB 1.198 31.487 30.300 -0.017 0.000 1.207 358 R HN 0.470 nan 8.270 nan 0.000 0.463 359 L N 2.439 123.651 121.223 -0.018 0.000 2.505 359 L HA 0.455 4.798 4.340 0.005 0.000 0.266 359 L C -1.670 175.187 176.870 -0.023 0.000 0.954 359 L CA -0.646 54.185 54.840 -0.016 0.000 0.852 359 L CB 2.590 44.643 42.059 -0.011 0.000 1.282 359 L HN 0.580 nan 8.230 nan 0.000 0.403 360 V N 6.010 125.911 119.914 -0.021 0.000 2.407 360 V HA 0.476 4.599 4.120 0.005 0.000 0.278 360 V C -0.122 175.951 176.094 -0.035 0.000 1.037 360 V CA -0.425 61.859 62.300 -0.028 0.000 0.900 360 V CB 1.392 33.202 31.823 -0.023 0.000 0.983 360 V HN 0.582 nan 8.190 nan 0.000 0.459 361 L N 5.547 126.740 121.223 -0.051 0.000 2.319 361 L HA 0.540 4.883 4.340 0.005 0.000 0.281 361 L C 0.068 176.886 176.870 -0.087 0.000 1.005 361 L CA -0.588 54.207 54.840 -0.074 0.000 0.828 361 L CB 1.487 43.490 42.059 -0.094 0.000 1.227 361 L HN 0.559 nan 8.230 nan 0.000 0.415 362 K N 3.388 123.740 120.400 -0.080 0.000 2.090 362 K HA 0.388 4.711 4.320 0.005 0.000 0.250 362 K C -2.368 174.155 176.600 -0.129 0.000 1.004 362 K CA -1.681 54.562 56.287 -0.072 0.000 0.919 362 K CB 0.471 32.950 32.500 -0.034 0.000 1.045 362 K HN 0.216 nan 8.250 nan 0.000 0.471 363 P HA -0.147 nan 4.420 nan 0.000 0.263 363 P C 0.427 177.550 177.300 -0.295 0.000 1.168 363 P CA 1.357 64.376 63.100 -0.135 0.000 0.759 363 P CB 0.283 32.054 31.700 0.118 0.000 0.782 364 G N 1.434 109.698 108.800 -0.895 0.000 2.176 364 G HA2 -0.237 3.726 3.960 0.005 0.000 0.253 364 G HA3 -0.237 3.726 3.960 0.005 0.000 0.253 364 G C -0.029 174.584 174.900 -0.477 0.000 0.979 364 G CA -0.200 44.200 45.100 -1.166 0.000 0.641 364 G HN 0.561 nan 8.290 nan 0.000 0.530 365 E N 0.446 120.403 120.200 -0.405 0.000 2.214 365 E HA 0.633 4.986 4.350 0.005 0.000 0.274 365 E C 0.048 176.589 176.600 -0.099 0.000 0.977 365 E CA 0.026 56.328 56.400 -0.163 0.000 0.827 365 E CB 1.567 31.198 29.700 -0.115 0.000 1.130 365 E HN 0.478 nan 8.360 nan 0.000 0.394 366 S N 0.145 115.874 115.700 0.048 0.000 2.569 366 S HA 0.847 5.319 4.470 0.005 0.000 0.280 366 S C -0.891 173.779 174.600 0.116 0.000 1.111 366 S CA -1.011 57.270 58.200 0.136 0.000 0.887 366 S CB 1.947 65.311 63.200 0.275 0.000 1.095 366 S HN 0.559 nan 8.310 nan 0.000 0.476 367 A N 1.176 124.072 122.820 0.127 0.000 2.423 367 A HA 0.845 5.168 4.320 0.005 0.000 0.304 367 A C -1.374 176.331 177.584 0.202 0.000 1.104 367 A CA -0.778 51.339 52.037 0.132 0.000 0.757 367 A CB 1.158 20.197 19.000 0.064 0.000 1.313 367 A HN 1.067 nan 8.150 nan 0.000 0.423 368 F N 2.372 122.360 119.950 0.065 0.000 2.436 368 F HA 0.683 5.213 4.527 0.004 0.000 0.340 368 F C -0.906 174.922 175.800 0.047 0.000 1.113 368 F CA -1.037 57.008 58.000 0.075 0.000 1.022 368 F CB 1.113 40.158 39.000 0.075 0.000 1.128 368 F HN 0.311 nan 8.300 nan 0.000 0.466 369 I N 6.021 126.179 120.570 -0.688 0.000 2.382 369 I HA 0.300 4.473 4.170 0.005 0.000 0.285 369 I C 0.680 176.258 176.117 -0.899 0.000 1.007 369 I CA -0.608 60.358 61.300 -0.557 0.000 1.142 369 I CB 0.560 38.375 38.000 -0.310 0.000 1.289 369 I HN 0.740 nan 8.210 nan 0.000 0.453 370 G N 3.753 112.200 108.800 -0.587 0.000 2.491 370 G HA2 0.293 4.256 3.960 0.005 0.000 0.238 370 G HA3 0.293 4.256 3.960 0.005 0.000 0.238 370 G C 1.036 175.848 174.900 -0.147 0.000 1.277 370 G CA 0.213 45.164 45.100 -0.248 0.000 0.851 370 G HN 0.799 nan 8.290 nan 0.000 0.573 371 A N 1.536 124.326 122.820 -0.049 0.000 1.948 371 A HA -0.162 4.160 4.320 0.005 0.000 0.220 371 A C 1.965 179.543 177.584 -0.010 0.000 1.177 371 A CA 2.156 54.187 52.037 -0.011 0.000 0.636 371 A CB -0.288 18.744 19.000 0.053 0.000 0.815 371 A HN 0.720 nan 8.150 nan 0.000 0.449 372 D N -1.090 119.314 120.400 0.007 0.000 2.324 372 D HA -0.023 4.620 4.640 0.005 0.000 0.235 372 D C 0.688 176.980 176.300 -0.013 0.000 1.095 372 D CA 0.497 54.502 54.000 0.008 0.000 0.871 372 D CB -0.062 40.754 40.800 0.025 0.000 0.906 372 D HN 0.448 nan 8.370 nan 0.000 0.522 373 E N -0.238 119.939 120.200 -0.040 0.000 2.539 373 E HA 0.033 4.386 4.350 0.005 0.000 0.215 373 E C 0.322 176.875 176.600 -0.078 0.000 0.965 373 E CA -0.096 56.273 56.400 -0.052 0.000 1.019 373 E CB 0.574 30.244 29.700 -0.051 0.000 1.059 373 E HN 0.134 nan 8.360 nan 0.000 0.496 374 S N 2.834 118.476 115.700 -0.097 0.000 2.563 374 S HA 0.159 4.631 4.470 0.005 0.000 0.284 374 S C -2.128 172.410 174.600 -0.103 0.000 1.331 374 S CA -0.923 57.203 58.200 -0.123 0.000 1.047 374 S CB 0.493 63.603 63.200 -0.149 0.000 0.859 374 S HN -0.116 nan 8.310 nan 0.000 0.514 375 P HA 0.458 nan 4.420 nan 0.000 0.279 375 P C -0.925 176.308 177.300 -0.111 0.000 1.276 375 P CA -0.662 62.362 63.100 -0.127 0.000 0.801 375 P CB 0.507 32.137 31.700 -0.116 0.000 1.127 376 V N -2.711 117.127 119.914 -0.126 0.000 2.864 376 V HA 0.642 4.764 4.120 0.005 0.000 0.314 376 V C -0.581 175.451 176.094 -0.105 0.000 1.073 376 V CA -0.938 61.297 62.300 -0.107 0.000 0.956 376 V CB 1.729 33.485 31.823 -0.112 0.000 1.023 376 V HN 0.280 nan 8.190 nan 0.000 0.435 377 N N 1.940 120.591 118.700 -0.081 0.000 2.438 377 N HA 0.798 5.541 4.740 0.005 0.000 0.282 377 N C -0.367 175.100 175.510 -0.071 0.000 1.037 377 N CA 0.168 53.175 53.050 -0.071 0.000 0.942 377 N CB 1.706 40.161 38.487 -0.052 0.000 1.136 377 N HN 1.237 nan 8.380 nan 0.000 0.481 378 A N 0.979 123.756 122.820 -0.071 0.000 2.355 378 A HA 0.771 5.094 4.320 0.005 0.000 0.317 378 A C -0.302 177.255 177.584 -0.045 0.000 1.094 378 A CA -0.517 51.480 52.037 -0.067 0.000 0.764 378 A CB 0.737 19.681 19.000 -0.092 0.000 1.230 378 A HN 0.671 nan 8.150 nan 0.000 0.448 379 S N 0.806 116.484 115.700 -0.038 0.000 2.720 379 S HA 1.001 5.474 4.470 0.005 0.000 0.287 379 S C 0.145 174.731 174.600 -0.024 0.000 1.168 379 S CA 0.039 58.223 58.200 -0.026 0.000 0.832 379 S CB 1.202 64.388 63.200 -0.023 0.000 1.166 379 S HN 2.718 nan 8.310 nan 0.000 0.493 380 G N 0.120 108.910 108.800 -0.017 0.000 2.265 380 G HA2 0.374 4.337 3.960 0.005 0.000 0.246 380 G HA3 0.374 4.337 3.960 0.005 0.000 0.246 380 G C -0.418 174.477 174.900 -0.008 0.000 1.299 380 G CA 0.203 45.294 45.100 -0.015 0.000 1.117 380 G HN 2.052 nan 8.290 nan 0.000 0.485 381 T N -2.381 112.169 114.554 -0.006 0.000 2.916 381 T HA 0.922 5.275 4.350 0.005 0.000 0.292 381 T C 1.089 175.792 174.700 0.005 0.000 1.064 381 T CA 0.861 62.962 62.100 0.001 0.000 1.011 381 T CB 1.538 70.407 68.868 0.003 0.000 1.152 381 T HN 2.888 nan 8.240 nan 0.000 0.510 382 G N 1.506 110.316 108.800 0.016 0.000 2.498 382 G HA2 -0.075 3.888 3.960 0.005 0.000 0.251 382 G HA3 -0.075 3.888 3.960 0.005 0.000 0.251 382 G C -0.774 174.146 174.900 0.032 0.000 1.170 382 G CA -0.285 44.831 45.100 0.027 0.000 0.944 382 G HN 0.965 nan 8.290 nan 0.000 0.567 383 R N -1.169 119.352 120.500 0.035 0.000 2.604 383 R HA 0.596 4.939 4.340 0.005 0.000 0.281 383 R C -1.435 174.882 176.300 0.027 0.000 1.020 383 R CA -0.860 55.270 56.100 0.050 0.000 0.899 383 R CB 1.994 32.350 30.300 0.092 0.000 1.205 383 R HN 0.507 nan 8.270 nan 0.000 0.450 384 L N 2.300 123.545 121.223 0.037 0.000 2.296 384 L HA 0.611 4.954 4.340 0.005 0.000 0.286 384 L C -0.599 176.310 176.870 0.065 0.000 1.023 384 L CA -0.225 54.626 54.840 0.019 0.000 0.812 384 L CB 1.626 43.668 42.059 -0.029 0.000 1.223 384 L HN 0.818 nan 8.230 nan 0.000 0.421 385 A N 5.803 128.678 122.820 0.092 0.000 2.301 385 A HA 0.736 5.059 4.320 0.005 0.000 0.312 385 A C -0.331 177.253 177.584 -0.001 0.000 1.182 385 A CA -0.604 51.438 52.037 0.008 0.000 0.826 385 A CB 0.449 19.532 19.000 0.137 0.000 1.134 385 A HN 0.737 nan 8.150 nan 0.000 0.501 386 R N 2.554 122.944 120.500 -0.184 0.000 2.480 386 R HA 0.602 4.945 4.340 0.005 0.000 0.306 386 R C -1.883 174.258 176.300 -0.267 0.000 0.958 386 R CA -0.353 55.642 56.100 -0.175 0.000 0.861 386 R CB 1.533 31.730 30.300 -0.172 0.000 1.171 386 R HN 0.469 nan 8.270 nan 0.000 0.445 387 V N 6.127 125.797 119.914 -0.406 0.000 2.483 387 V HA 0.520 4.643 4.120 0.005 0.000 0.295 387 V C -0.773 175.101 176.094 -0.366 0.000 1.035 387 V CA -0.357 61.571 62.300 -0.620 0.000 0.896 387 V CB 1.029 32.033 31.823 -1.364 0.000 0.986 387 V HN 0.879 nan 8.190 nan 0.000 0.447 388 Y N 2.647 122.659 120.300 -0.481 0.000 3.044 388 Y HA 0.594 5.146 4.550 0.004 0.000 0.295 388 Y C -1.226 174.694 175.900 0.033 0.000 1.754 388 Y CA -1.499 56.522 58.100 -0.131 0.000 1.082 388 Y CB 1.221 39.642 38.460 -0.064 0.000 1.973 388 Y HN 0.436 nan 8.280 nan 0.000 0.427 389 N N 0.542 119.208 118.700 -0.057 0.000 2.371 389 N HA 0.282 5.025 4.740 0.005 0.000 0.291 389 N C -0.799 174.686 175.510 -0.042 0.000 1.053 389 N CA -0.478 52.511 53.050 -0.102 0.000 0.870 389 N CB 2.451 41.029 38.487 0.151 0.000 1.503 389 N HN 0.812 nan 8.380 nan 0.000 0.485 390 K N 1.834 122.139 120.400 -0.158 0.000 2.228 390 K HA 0.195 4.518 4.320 0.005 0.000 0.202 390 K C 0.786 177.445 176.600 0.099 0.000 1.051 390 K CA 0.304 56.617 56.287 0.043 0.000 0.960 390 K CB 0.099 32.587 32.500 -0.021 0.000 0.743 390 K HN 0.470 nan 8.250 nan 0.000 0.458 391 L N 0.000 121.264 121.223 0.068 0.000 2.949 391 L HA 0.000 4.343 4.340 0.005 0.000 0.249 391 L CA 0.000 54.873 54.840 0.055 0.000 0.813 391 L CB 0.000 42.106 42.059 0.079 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502