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 1zgs_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGMISVGPWG GSGGNYWSFK ANHAITEIVI HVKDNIKSIS FKDASGDISG DATA SEQUENCE TFGGKDPREN EKGDEKKIKI HWPTEYLKSI SGSYGDYNGV LVIRSLSFIT DATA SEQUENCE NLTTYGPFGS TSGGESFSIP IADSVVVGFH GRAGYYLDAL GIFVQPVPHG DATA SEQUENCE TISFGPWGGP AGDDAFNFKV GSWIKDIIIY ADAAINSIAF KDANGHCYGK DATA SEQUENCE FGGQDPNDIG VEKKVEIDGN LEHLKSISGT YGNYKGFEVV TSLSFITNVT DATA SEQUENCE KHGPFGIASG TSFSIPIEGS LVTGFHGKSG YYLDSIGIYV KPRDVEGSIS DATA SEQUENCE IGPWGGSGGD PWSYTANEGI NQIIIYAGSN IKSVAFKDTS GLDSATFGGV DATA SEQUENCE NPKDTGEKNT VSINWPSEYL TSISGTYGQY KFKDVFTTIT SLSFTTNLAT DATA SEQUENCE YGPFGKASAT SFSIPIHNNM VVGFHGRAGD YLDAIGIFVK PD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.539 176.600 -0.102 0.000 0.988 3 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 3 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 4 G N 4.060 112.801 108.800 -0.098 0.000 2.572 4 G HA2 0.163 4.123 3.960 0.001 0.000 0.254 4 G HA3 0.163 4.123 3.960 0.001 0.000 0.254 4 G C 0.112 174.962 174.900 -0.083 0.000 0.688 4 G CA 1.222 46.265 45.100 -0.095 0.000 1.025 4 G HN 0.546 nan 8.290 nan 0.000 0.313 5 M N 1.134 120.682 119.600 -0.086 0.000 2.569 5 M HA 0.662 5.142 4.480 0.001 0.000 0.279 5 M C -0.986 175.333 176.300 0.032 0.000 1.253 5 M CA -1.098 54.180 55.300 -0.038 0.000 0.867 5 M CB 2.093 34.633 32.600 -0.099 0.000 1.727 5 M HN 0.238 nan 8.290 nan 0.000 0.467 6 I N 1.337 121.974 120.570 0.111 0.000 2.392 6 I HA 0.338 4.508 4.170 0.001 0.000 0.295 6 I C -0.007 176.246 176.117 0.227 0.000 0.985 6 I CA -0.539 60.851 61.300 0.151 0.000 1.221 6 I CB 2.092 40.199 38.000 0.179 0.000 1.366 6 I HN 0.808 nan 8.210 nan 0.000 0.467 7 S N 5.354 121.154 115.700 0.168 0.000 2.475 7 S HA 0.531 5.001 4.470 0.001 0.000 0.281 7 S C -0.553 174.051 174.600 0.006 0.000 1.198 7 S CA -0.566 57.665 58.200 0.053 0.000 1.063 7 S CB 0.518 63.658 63.200 -0.099 0.000 0.972 7 S HN 0.318 nan 8.310 nan 0.000 0.486 8 V N 4.983 124.922 119.914 0.042 0.000 2.555 8 V HA 0.878 4.998 4.120 0.001 0.000 0.302 8 V C 1.053 176.971 176.094 -0.294 0.000 1.038 8 V CA 0.201 62.497 62.300 -0.007 0.000 0.887 8 V CB 0.448 32.420 31.823 0.247 0.000 0.991 8 V HN 1.302 nan 8.190 nan 0.000 0.434 9 G N 5.677 114.015 108.800 -0.770 0.000 2.499 9 G HA2 -0.108 3.853 3.960 0.001 0.000 0.232 9 G HA3 -0.108 3.853 3.960 0.001 0.000 0.232 9 G C -2.773 171.707 174.900 -0.700 0.000 1.251 9 G CA -0.137 44.077 45.100 -1.477 0.000 0.917 9 G HN 0.776 nan 8.290 nan 0.000 0.580 10 P HA 0.443 nan 4.420 nan 0.000 0.279 10 P C -0.630 176.078 177.300 -0.986 0.000 1.276 10 P CA -0.395 62.221 63.100 -0.807 0.000 0.801 10 P CB 0.711 32.096 31.700 -0.525 0.000 1.127 11 W N -0.866 120.119 121.300 -0.524 0.000 2.666 11 W HA 0.530 5.190 4.660 0.001 0.000 0.334 11 W C 0.526 176.697 176.519 -0.581 0.000 1.051 11 W CA 0.318 57.255 57.345 -0.681 0.000 1.224 11 W CB 1.898 30.683 29.460 -1.125 0.000 1.405 11 W HN 0.870 nan 8.180 nan 0.000 0.513 12 G N 0.706 109.148 108.800 -0.596 0.000 2.250 12 G HA2 0.221 4.181 3.960 0.001 0.000 0.252 12 G HA3 0.221 4.181 3.960 0.001 0.000 0.252 12 G C -0.526 174.216 174.900 -0.264 0.000 1.325 12 G CA -0.436 44.450 45.100 -0.355 0.000 1.091 12 G HN 0.736 nan 8.290 nan 0.000 0.476 13 G N -1.188 107.578 108.800 -0.057 0.000 2.537 13 G HA2 0.623 4.584 3.960 0.001 0.000 0.297 13 G HA3 0.623 4.584 3.960 0.001 0.000 0.297 13 G C 1.103 175.990 174.900 -0.023 0.000 1.310 13 G CA 1.128 46.220 45.100 -0.013 0.000 1.027 13 G HN 1.879 nan 8.290 nan 0.000 0.505 14 S N -1.397 114.301 115.700 -0.004 0.000 2.559 14 S HA 0.349 4.819 4.470 0.001 0.000 0.226 14 S C 1.141 175.754 174.600 0.022 0.000 1.000 14 S CA 0.248 58.443 58.200 -0.008 0.000 0.948 14 S CB 0.247 63.434 63.200 -0.022 0.000 0.870 14 S HN 0.876 nan 8.310 nan 0.000 0.497 15 G N 0.612 109.437 108.800 0.042 0.000 2.588 15 G HA2 0.540 4.501 3.960 0.001 0.000 0.278 15 G HA3 0.540 4.501 3.960 0.001 0.000 0.278 15 G C 0.650 175.596 174.900 0.077 0.000 1.307 15 G CA -0.006 45.125 45.100 0.051 0.000 1.016 15 G HN 1.303 nan 8.290 nan 0.000 0.503 16 G N -0.736 108.109 108.800 0.076 0.000 2.741 16 G HA2 -0.192 3.769 3.960 0.001 0.000 0.222 16 G HA3 -0.192 3.769 3.960 0.001 0.000 0.222 16 G C -0.378 174.601 174.900 0.132 0.000 1.364 16 G CA -0.132 45.035 45.100 0.112 0.000 0.866 16 G HN 0.874 nan 8.290 nan 0.000 0.555 17 N N -0.611 118.200 118.700 0.185 0.000 2.361 17 N HA 0.430 5.170 4.740 0.001 0.000 0.302 17 N C -0.483 175.201 175.510 0.289 0.000 1.074 17 N CA -0.454 52.724 53.050 0.213 0.000 0.850 17 N CB 1.939 40.548 38.487 0.203 0.000 1.228 17 N HN 0.593 nan 8.380 nan 0.000 0.491 18 Y N 2.923 123.302 120.300 0.132 0.000 2.597 18 Y HA 0.077 4.627 4.550 0.000 0.000 0.336 18 Y C -0.223 175.802 175.900 0.209 0.000 1.216 18 Y CA 0.088 58.232 58.100 0.074 0.000 1.463 18 Y CB 0.448 38.915 38.460 0.011 0.000 1.303 18 Y HN 0.442 nan 8.280 nan 0.000 0.576 19 W N 4.452 125.314 121.300 -0.730 0.000 3.083 19 W HA 0.668 5.328 4.660 0.000 0.000 0.333 19 W C -1.911 174.123 176.519 -0.807 0.000 1.217 19 W CA -0.933 56.087 57.345 -0.540 0.000 1.170 19 W CB 0.855 30.114 29.460 -0.336 0.000 1.437 19 W HN 0.719 nan 8.180 nan 0.000 0.557 20 S N 1.033 116.680 115.700 -0.087 0.000 2.564 20 S HA 0.817 5.288 4.470 0.001 0.000 0.274 20 S C -1.843 173.058 174.600 0.501 0.000 1.124 20 S CA -0.652 57.609 58.200 0.101 0.000 0.869 20 S CB 2.866 66.248 63.200 0.303 0.000 1.105 20 S HN 0.651 nan 8.310 nan 0.000 0.472 21 F N 1.260 121.458 119.950 0.413 0.000 2.579 21 F HA 0.603 5.130 4.527 0.001 0.000 0.325 21 F C -1.098 174.883 175.800 0.301 0.000 1.162 21 F CA -0.647 57.594 58.000 0.403 0.000 0.946 21 F CB 1.581 40.905 39.000 0.540 0.000 1.211 21 F HN 0.679 nan 8.300 nan 0.000 0.447 22 K N 5.835 125.907 120.400 -0.547 0.000 2.389 22 K HA 0.677 4.997 4.320 0.001 0.000 0.261 22 K C -0.326 175.759 176.600 -0.858 0.000 1.014 22 K CA -0.763 55.169 56.287 -0.592 0.000 0.920 22 K CB 1.528 33.773 32.500 -0.425 0.000 1.149 22 K HN 0.697 nan 8.250 nan 0.000 0.444 23 A N 2.850 125.156 122.820 -0.857 0.000 2.462 23 A HA 0.048 4.368 4.320 0.001 0.000 0.243 23 A C 0.403 177.796 177.584 -0.317 0.000 1.076 23 A CA -0.107 51.594 52.037 -0.560 0.000 0.773 23 A CB 0.018 18.920 19.000 -0.163 0.000 1.010 23 A HN 0.914 nan 8.150 nan 0.000 0.493 24 N N -0.086 118.467 118.700 -0.244 0.000 2.422 24 N HA 0.045 4.786 4.740 0.001 0.000 0.181 24 N C -0.091 174.991 175.510 -0.712 0.000 1.080 24 N CA 0.494 53.286 53.050 -0.430 0.000 0.893 24 N CB 0.119 38.355 38.487 -0.418 0.000 0.973 24 N HN 0.778 nan 8.380 nan 0.000 0.456 25 H N -1.181 117.841 119.070 -0.079 0.000 2.977 25 H HA 0.387 4.944 4.556 0.000 0.000 0.350 25 H C -0.650 174.544 175.328 -0.223 0.000 1.238 25 H CA -1.226 54.741 56.048 -0.135 0.000 1.124 25 H CB 1.042 30.739 29.762 -0.108 0.000 1.866 25 H HN -0.081 nan 8.280 nan 0.000 0.550 26 A N 1.451 124.071 122.820 -0.333 0.000 2.587 26 A HA 0.047 4.367 4.320 0.001 0.000 0.235 26 A C 0.478 177.879 177.584 -0.304 0.000 1.044 26 A CA 0.125 51.832 52.037 -0.551 0.000 0.754 26 A CB -0.699 17.342 19.000 -1.598 0.000 0.968 26 A HN 0.499 nan 8.150 nan 0.000 0.509 27 I N 2.688 123.204 120.570 -0.089 0.000 2.517 27 I HA 0.080 4.250 4.170 0.001 0.000 0.285 27 I C 1.463 177.606 176.117 0.043 0.000 1.106 27 I CA 0.741 62.092 61.300 0.085 0.000 1.402 27 I CB 0.853 39.002 38.000 0.248 0.000 1.399 27 I HN 0.878 nan 8.210 nan 0.000 0.535 28 T N 0.883 115.452 114.554 0.026 0.000 2.975 28 T HA 0.242 4.592 4.350 0.001 0.000 0.257 28 T C 0.294 174.977 174.700 -0.029 0.000 1.003 28 T CA -0.288 61.818 62.100 0.011 0.000 0.932 28 T CB 0.357 69.221 68.868 -0.008 0.000 1.087 28 T HN 0.605 nan 8.240 nan 0.000 0.512 29 E N 0.305 120.492 120.200 -0.022 0.000 2.321 29 E HA 0.568 4.918 4.350 0.001 0.000 0.278 29 E C -1.978 174.547 176.600 -0.126 0.000 0.902 29 E CA -0.914 55.419 56.400 -0.112 0.000 0.758 29 E CB 1.960 31.587 29.700 -0.122 0.000 1.213 29 E HN 0.240 nan 8.360 nan 0.000 0.426 30 I N 3.402 123.797 120.570 -0.290 0.000 2.389 30 I HA 0.298 4.468 4.170 0.001 0.000 0.288 30 I C -0.767 175.062 176.117 -0.480 0.000 0.999 30 I CA -0.739 60.288 61.300 -0.455 0.000 1.129 30 I CB 1.884 39.428 38.000 -0.761 0.000 1.288 30 I HN 0.224 nan 8.210 nan 0.000 0.444 31 V N 7.108 126.731 119.914 -0.485 0.000 2.370 31 V HA 0.557 4.678 4.120 0.001 0.000 0.283 31 V C 0.014 175.895 176.094 -0.356 0.000 1.023 31 V CA -0.576 61.498 62.300 -0.378 0.000 0.857 31 V CB 1.297 32.945 31.823 -0.292 0.000 0.985 31 V HN 0.603 nan 8.190 nan 0.000 0.443 32 I N 0.785 121.178 120.570 -0.295 0.000 2.740 32 I HA 0.644 4.814 4.170 0.001 0.000 0.303 32 I C -0.709 175.312 176.117 -0.160 0.000 1.044 32 I CA -0.722 60.471 61.300 -0.179 0.000 1.064 32 I CB 2.429 40.333 38.000 -0.160 0.000 1.249 32 I HN 0.501 nan 8.210 nan 0.000 0.433 33 H N 4.078 123.065 119.070 -0.137 0.000 2.551 33 H HA 0.615 5.171 4.556 0.001 0.000 0.321 33 H C -1.072 174.217 175.328 -0.064 0.000 1.028 33 H CA -0.556 55.433 56.048 -0.098 0.000 1.215 33 H CB 2.314 32.022 29.762 -0.089 0.000 1.414 33 H HN 0.447 nan 8.280 nan 0.000 0.480 34 V N 3.124 123.023 119.914 -0.025 0.000 2.735 34 V HA 0.255 4.375 4.120 0.001 0.000 0.310 34 V C 0.313 176.398 176.094 -0.015 0.000 1.061 34 V CA -0.740 61.553 62.300 -0.012 0.000 0.913 34 V CB 2.396 34.230 31.823 0.017 0.000 1.005 34 V HN 0.642 nan 8.190 nan 0.000 0.428 35 K N 1.131 121.508 120.400 -0.038 0.000 2.755 35 K HA 0.321 4.642 4.320 0.001 0.000 0.214 35 K C 0.713 177.295 176.600 -0.031 0.000 1.572 35 K CA 0.518 56.790 56.287 -0.025 0.000 1.020 35 K CB 0.435 32.923 32.500 -0.019 0.000 1.905 35 K HN 0.642 nan 8.250 nan 0.000 0.467 36 D N -0.381 119.961 120.400 -0.098 0.000 2.504 36 D HA 0.115 4.756 4.640 0.001 0.000 0.276 36 D C -0.170 176.035 176.300 -0.158 0.000 1.073 36 D CA 0.291 54.246 54.000 -0.074 0.000 0.905 36 D CB 0.363 41.180 40.800 0.028 0.000 1.350 36 D HN 0.426 nan 8.370 nan 0.000 0.496 37 N N -0.077 118.411 118.700 -0.353 0.000 2.619 37 N HA 0.340 5.081 4.740 0.001 0.000 0.294 37 N C -0.602 174.786 175.510 -0.204 0.000 1.279 37 N CA -0.719 52.133 53.050 -0.330 0.000 0.867 37 N CB 1.690 39.769 38.487 -0.681 0.000 1.329 37 N HN -0.305 nan 8.380 nan 0.000 0.557 38 I N 1.761 122.280 120.570 -0.085 0.000 2.291 38 I HA 0.103 4.273 4.170 0.001 0.000 0.292 38 I C 0.839 176.979 176.117 0.039 0.000 1.064 38 I CA -0.376 60.932 61.300 0.013 0.000 1.269 38 I CB 0.879 38.941 38.000 0.103 0.000 1.418 38 I HN 0.685 nan 8.210 nan 0.000 0.485 39 K N 3.844 124.273 120.400 0.048 0.000 2.103 39 K HA -0.012 4.309 4.320 0.001 0.000 0.204 39 K C 0.778 177.460 176.600 0.138 0.000 1.052 39 K CA 0.619 57.003 56.287 0.161 0.000 0.945 39 K CB 0.021 32.604 32.500 0.139 0.000 0.722 39 K HN 0.747 nan 8.250 nan 0.000 0.443 40 S N -1.070 114.670 115.700 0.067 0.000 2.595 40 S HA 0.603 5.073 4.470 0.001 0.000 0.270 40 S C -1.301 173.259 174.600 -0.067 0.000 1.145 40 S CA -1.065 57.123 58.200 -0.021 0.000 0.825 40 S CB 1.165 64.288 63.200 -0.128 0.000 1.107 40 S HN 0.106 nan 8.310 nan 0.000 0.461 41 I N 1.628 122.092 120.570 -0.177 0.000 2.827 41 I HA 0.747 4.918 4.170 0.001 0.000 0.298 41 I C -0.933 174.844 176.117 -0.566 0.000 1.235 41 I CA -0.066 61.032 61.300 -0.337 0.000 1.021 41 I CB 2.111 39.970 38.000 -0.235 0.000 1.259 41 I HN 1.240 nan 8.210 nan 0.000 0.427 42 S N 4.484 119.677 115.700 -0.844 0.000 2.671 42 S HA 0.778 5.249 4.470 0.001 0.000 0.277 42 S C -1.333 172.472 174.600 -1.324 0.000 1.165 42 S CA -0.637 56.982 58.200 -0.968 0.000 0.822 42 S CB 1.907 64.745 63.200 -0.605 0.000 1.150 42 S HN 0.429 nan 8.310 nan 0.000 0.479 43 F N -0.089 119.661 119.950 -0.335 0.000 2.613 43 F HA 0.781 5.308 4.527 0.001 0.000 0.314 43 F C -0.145 175.515 175.800 -0.232 0.000 1.075 43 F CA -0.772 57.069 58.000 -0.264 0.000 0.945 43 F CB 2.211 41.123 39.000 -0.148 0.000 1.310 43 F HN 0.763 nan 8.300 nan 0.000 0.467 44 K N 1.083 121.533 120.400 0.084 0.000 2.464 44 K HA 0.437 4.758 4.320 0.001 0.000 0.253 44 K C -1.750 174.922 176.600 0.119 0.000 0.933 44 K CA -0.745 55.575 56.287 0.056 0.000 0.801 44 K CB 1.832 34.317 32.500 -0.025 0.000 1.271 44 K HN 0.738 nan 8.250 nan 0.000 0.430 45 D N 2.088 122.571 120.400 0.139 0.000 2.440 45 D HA 0.275 4.915 4.640 0.001 0.000 0.258 45 D C 0.827 177.119 176.300 -0.012 0.000 1.092 45 D CA -0.424 53.635 54.000 0.098 0.000 1.016 45 D CB 1.063 41.987 40.800 0.207 0.000 1.141 45 D HN 0.446 nan 8.370 nan 0.000 0.552 46 A N 0.013 122.763 122.820 -0.118 0.000 2.032 46 A HA -0.126 4.194 4.320 0.001 0.000 0.221 46 A C 1.694 179.204 177.584 -0.123 0.000 1.165 46 A CA 2.123 54.066 52.037 -0.156 0.000 0.645 46 A CB -0.926 17.889 19.000 -0.309 0.000 0.807 46 A HN 0.656 nan 8.150 nan 0.000 0.453 47 S N -2.747 112.819 115.700 -0.223 0.000 2.575 47 S HA 0.454 4.924 4.470 0.001 0.000 0.237 47 S C 1.167 175.699 174.600 -0.113 0.000 0.975 47 S CA 0.836 58.888 58.200 -0.247 0.000 0.960 47 S CB -0.088 62.773 63.200 -0.564 0.000 0.822 47 S HN 1.884 nan 8.310 nan 0.000 0.472 48 G N 1.015 109.785 108.800 -0.050 0.000 2.176 48 G HA2 -0.218 3.742 3.960 0.001 0.000 0.253 48 G HA3 -0.218 3.742 3.960 0.001 0.000 0.253 48 G C -0.453 174.455 174.900 0.014 0.000 0.979 48 G CA -0.031 45.059 45.100 -0.017 0.000 0.641 48 G HN 0.567 nan 8.290 nan 0.000 0.530 49 D N 0.885 121.323 120.400 0.063 0.000 2.414 49 D HA 0.506 5.147 4.640 0.001 0.000 0.242 49 D C 1.196 177.556 176.300 0.098 0.000 1.129 49 D CA 0.494 54.564 54.000 0.116 0.000 0.885 49 D CB 0.889 41.827 40.800 0.230 0.000 1.198 49 D HN 0.791 nan 8.370 nan 0.000 0.437 50 I N -1.844 118.750 120.570 0.040 0.000 2.693 50 I HA 0.546 4.717 4.170 0.001 0.000 0.303 50 I C 0.273 176.305 176.117 -0.141 0.000 1.025 50 I CA -1.011 60.251 61.300 -0.064 0.000 1.086 50 I CB 1.929 39.862 38.000 -0.112 0.000 1.268 50 I HN 0.230 nan 8.210 nan 0.000 0.440 51 S N 2.939 118.380 115.700 -0.431 0.000 2.669 51 S HA 0.672 5.142 4.470 0.001 0.000 0.270 51 S C 0.523 174.877 174.600 -0.411 0.000 1.225 51 S CA -0.241 57.624 58.200 -0.559 0.000 0.991 51 S CB 1.108 63.752 63.200 -0.927 0.000 0.987 51 S HN 1.079 nan 8.310 nan 0.000 0.552 52 G N 0.087 108.615 108.800 -0.453 0.000 2.683 52 G HA2 0.404 4.365 3.960 0.001 0.000 0.260 52 G HA3 0.404 4.365 3.960 0.001 0.000 0.260 52 G C -0.410 173.877 174.900 -1.022 0.000 1.238 52 G CA -0.557 44.150 45.100 -0.655 0.000 0.934 52 G HN 0.777 nan 8.290 nan 0.000 0.534 53 T N 0.799 114.863 114.554 -0.816 0.000 2.749 53 T HA 0.374 4.725 4.350 0.001 0.000 0.295 53 T C -0.627 173.524 174.700 -0.915 0.000 0.936 53 T CA 0.304 61.945 62.100 -0.765 0.000 1.060 53 T CB 0.099 68.680 68.868 -0.478 0.000 0.904 53 T HN 0.221 nan 8.240 nan 0.000 0.500 54 F N 2.563 122.185 119.950 -0.546 0.000 2.404 54 F HA 0.596 5.124 4.527 0.000 0.000 0.354 54 F C 1.261 176.822 175.800 -0.397 0.000 1.122 54 F CA -0.185 57.415 58.000 -0.665 0.000 1.080 54 F CB 1.021 39.125 39.000 -1.494 0.000 1.131 54 F HN 0.914 nan 8.300 nan 0.000 0.471 55 G N 1.420 110.153 108.800 -0.112 0.000 2.568 55 G HA2 0.281 4.241 3.960 0.001 0.000 0.222 55 G HA3 0.281 4.241 3.960 0.001 0.000 0.222 55 G C 0.491 175.330 174.900 -0.102 0.000 1.321 55 G CA -0.143 44.937 45.100 -0.034 0.000 0.893 55 G HN 1.763 nan 8.290 nan 0.000 0.569 56 G N -1.236 107.526 108.800 -0.064 0.000 2.221 56 G HA2 -0.187 3.774 3.960 0.001 0.000 0.265 56 G HA3 -0.187 3.774 3.960 0.001 0.000 0.265 56 G C 0.575 175.362 174.900 -0.187 0.000 1.041 56 G CA 1.520 46.544 45.100 -0.127 0.000 0.807 56 G HN 1.155 nan 8.290 nan 0.000 0.502 57 K N -0.289 119.985 120.400 -0.210 0.000 2.397 57 K HA 0.089 4.409 4.320 0.001 0.000 0.202 57 K C 0.488 176.694 176.600 -0.657 0.000 1.022 57 K CA -0.387 55.724 56.287 -0.293 0.000 1.141 57 K CB 0.365 32.786 32.500 -0.131 0.000 0.857 57 K HN 0.354 nan 8.250 nan 0.000 0.514 58 D N 1.959 121.930 120.400 -0.715 0.000 2.401 58 D HA -0.007 4.633 4.640 0.001 0.000 0.254 58 D C -1.504 174.512 176.300 -0.475 0.000 1.192 58 D CA -1.478 51.985 54.000 -0.895 0.000 0.885 58 D CB 1.396 41.990 40.800 -0.343 0.000 1.147 58 D HN 0.004 nan 8.370 nan 0.000 0.478 59 P HA -0.095 nan 4.420 nan 0.000 0.218 59 P C 0.159 177.388 177.300 -0.119 0.000 1.149 59 P CA 0.649 63.626 63.100 -0.205 0.000 0.817 59 P CB 0.229 31.847 31.700 -0.138 0.000 0.785 60 R N 1.160 121.605 120.500 -0.091 0.000 2.484 60 R HA -0.012 4.328 4.340 0.001 0.000 0.293 60 R C 1.814 178.107 176.300 -0.012 0.000 1.023 60 R CA 0.210 56.298 56.100 -0.020 0.000 1.037 60 R CB 0.060 30.381 30.300 0.034 0.000 0.951 60 R HN 0.394 nan 8.270 nan 0.000 0.418 61 E N 2.504 122.701 120.200 -0.005 0.000 2.107 61 E HA -0.241 4.109 4.350 0.001 0.000 0.191 61 E C 0.693 177.304 176.600 0.019 0.000 0.982 61 E CA 1.424 57.822 56.400 -0.004 0.000 0.809 61 E CB -0.237 29.458 29.700 -0.008 0.000 0.756 61 E HN 0.743 nan 8.360 nan 0.000 0.459 62 N N 0.720 119.440 118.700 0.033 0.000 2.601 62 N HA -0.119 4.621 4.740 0.001 0.000 0.201 62 N C 1.069 176.624 175.510 0.075 0.000 1.355 62 N CA 0.380 53.458 53.050 0.048 0.000 0.880 62 N CB 0.252 38.769 38.487 0.048 0.000 1.071 62 N HN 0.064 nan 8.380 nan 0.000 0.454 63 E N 0.310 120.558 120.200 0.078 0.000 2.601 63 E HA 0.040 4.390 4.350 0.001 0.000 0.219 63 E C 1.388 178.049 176.600 0.102 0.000 0.964 63 E CA -0.052 56.425 56.400 0.129 0.000 1.050 63 E CB 0.241 30.055 29.700 0.190 0.000 1.068 63 E HN 0.541 nan 8.360 nan 0.000 0.496 64 K N -0.270 120.162 120.400 0.053 0.000 2.063 64 K HA 0.006 4.327 4.320 0.001 0.000 0.208 64 K C 0.984 177.652 176.600 0.113 0.000 1.048 64 K CA 1.076 57.386 56.287 0.040 0.000 0.928 64 K CB -0.510 32.005 32.500 0.025 0.000 0.713 64 K HN 0.087 nan 8.250 nan 0.000 0.442 65 G N 1.256 110.116 108.800 0.100 0.000 2.733 65 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 65 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 65 G C -1.518 173.421 174.900 0.066 0.000 1.373 65 G CA -0.308 44.843 45.100 0.084 0.000 0.838 65 G HN 0.366 nan 8.290 nan 0.000 0.588 66 D N 0.686 121.071 120.400 -0.025 0.000 2.302 66 D HA 0.329 4.969 4.640 0.001 0.000 0.248 66 D C 0.694 176.812 176.300 -0.303 0.000 1.094 66 D CA 0.075 54.009 54.000 -0.110 0.000 0.897 66 D CB 1.592 42.353 40.800 -0.065 0.000 1.200 66 D HN 0.580 nan 8.370 nan 0.000 0.429 67 E N 1.507 121.442 120.200 -0.442 0.000 2.289 67 E HA 0.168 4.519 4.350 0.001 0.000 0.278 67 E C -0.917 175.474 176.600 -0.348 0.000 1.032 67 E CA -0.372 55.649 56.400 -0.632 0.000 0.854 67 E CB 0.624 29.960 29.700 -0.607 0.000 1.046 67 E HN 0.089 nan 8.360 nan 0.000 0.409 68 K N 2.947 123.133 120.400 -0.357 0.000 2.397 68 K HA 0.338 4.658 4.320 0.001 0.000 0.253 68 K C -1.209 175.184 176.600 -0.345 0.000 0.932 68 K CA -0.561 55.542 56.287 -0.306 0.000 0.795 68 K CB 1.723 34.005 32.500 -0.365 0.000 1.159 68 K HN 0.223 nan 8.250 nan 0.000 0.424 69 K N 3.235 123.474 120.400 -0.268 0.000 2.367 69 K HA 0.395 4.715 4.320 0.001 0.000 0.263 69 K C -0.793 175.642 176.600 -0.275 0.000 1.000 69 K CA -0.712 55.415 56.287 -0.267 0.000 0.891 69 K CB 0.950 33.333 32.500 -0.194 0.000 1.117 69 K HN 0.351 nan 8.250 nan 0.000 0.443 70 I N 4.222 124.575 120.570 -0.361 0.000 2.312 70 I HA 0.121 4.291 4.170 0.001 0.000 0.291 70 I C 0.011 175.890 176.117 -0.398 0.000 1.031 70 I CA -0.359 60.707 61.300 -0.390 0.000 1.293 70 I CB 0.593 38.343 38.000 -0.417 0.000 1.403 70 I HN 0.133 nan 8.210 nan 0.000 0.484 71 K N 6.608 126.749 120.400 -0.432 0.000 2.183 71 K HA 0.524 4.845 4.320 0.001 0.000 0.274 71 K C -0.608 175.696 176.600 -0.494 0.000 1.009 71 K CA -0.639 55.407 56.287 -0.402 0.000 0.888 71 K CB 1.862 34.124 32.500 -0.395 0.000 1.078 71 K HN 0.334 nan 8.250 nan 0.000 0.459 72 I N 4.033 124.438 120.570 -0.275 0.000 2.330 72 I HA 0.119 4.289 4.170 0.001 0.000 0.289 72 I C 0.795 176.895 176.117 -0.027 0.000 1.001 72 I CA -0.550 60.714 61.300 -0.060 0.000 1.193 72 I CB 0.631 38.698 38.000 0.113 0.000 1.345 72 I HN 0.404 nan 8.210 nan 0.000 0.461 73 H N 5.429 124.621 119.070 0.202 0.000 3.268 73 H HA -0.025 4.531 4.556 0.001 0.000 0.213 73 H C 0.284 175.750 175.328 0.230 0.000 1.858 73 H CA -0.201 55.959 56.048 0.187 0.000 1.386 73 H CB 0.015 29.863 29.762 0.144 0.000 1.734 73 H HN 0.598 nan 8.280 nan 0.000 0.612 74 W N 4.411 125.794 121.300 0.138 0.000 2.193 74 W HA 0.019 4.679 4.660 0.000 0.000 0.338 74 W C -1.765 174.823 176.519 0.114 0.000 1.310 74 W CA -1.212 56.214 57.345 0.136 0.000 1.243 74 W CB 0.888 30.413 29.460 0.109 0.000 1.165 74 W HN 0.310 nan 8.180 nan 0.000 0.566 75 P HA -0.019 nan 4.420 nan 0.000 0.267 75 P C 1.292 178.237 177.300 -0.592 0.000 1.289 75 P CA 0.638 62.852 63.100 -1.478 0.000 0.866 75 P CB 0.282 31.104 31.700 -1.462 0.000 1.309 76 T N -1.184 113.249 114.554 -0.201 0.000 2.995 76 T HA -0.056 4.295 4.350 0.001 0.000 0.269 76 T C 0.583 175.343 174.700 0.101 0.000 1.091 76 T CA 0.626 62.702 62.100 -0.041 0.000 1.128 76 T CB -0.173 68.690 68.868 -0.009 0.000 0.891 76 T HN 0.159 nan 8.240 nan 0.000 0.492 77 E N 0.001 120.320 120.200 0.198 0.000 2.199 77 E HA 0.499 4.850 4.350 0.001 0.000 0.269 77 E C -1.473 175.396 176.600 0.449 0.000 0.899 77 E CA -1.156 55.407 56.400 0.272 0.000 0.772 77 E CB 1.179 31.072 29.700 0.321 0.000 1.155 77 E HN 0.552 nan 8.360 nan 0.000 0.408 78 Y N 1.548 122.035 120.300 0.311 0.000 2.553 78 Y HA 0.481 5.031 4.550 0.001 0.000 0.347 78 Y C -1.430 174.642 175.900 0.287 0.000 1.019 78 Y CA -1.322 57.003 58.100 0.375 0.000 1.032 78 Y CB 0.868 39.577 38.460 0.415 0.000 1.284 78 Y HN 0.364 nan 8.280 nan 0.000 0.466 79 L N 4.214 125.645 121.223 0.346 0.000 2.367 79 L HA 0.269 4.610 4.340 0.001 0.000 0.275 79 L C 0.838 177.860 176.870 0.252 0.000 1.129 79 L CA 0.055 55.051 54.840 0.261 0.000 0.839 79 L CB 1.293 43.543 42.059 0.319 0.000 1.133 79 L HN 1.047 nan 8.230 nan 0.000 0.453 80 K N 1.145 121.624 120.400 0.132 0.000 2.424 80 K HA 0.237 4.557 4.320 0.001 0.000 0.198 80 K C 0.495 177.182 176.600 0.146 0.000 1.190 80 K CA -0.205 56.172 56.287 0.148 0.000 0.935 80 K CB 0.940 33.462 32.500 0.036 0.000 1.087 80 K HN 0.435 nan 8.250 nan 0.000 0.524 81 S N -0.134 115.662 115.700 0.161 0.000 2.727 81 S HA 0.621 5.092 4.470 0.001 0.000 0.278 81 S C -1.659 173.075 174.600 0.224 0.000 1.186 81 S CA -0.787 57.516 58.200 0.171 0.000 0.836 81 S CB 0.964 64.235 63.200 0.119 0.000 1.186 81 S HN 0.369 nan 8.310 nan 0.000 0.499 82 I N -0.314 120.376 120.570 0.200 0.000 3.264 82 I HA 0.947 5.117 4.170 0.001 0.000 0.315 82 I C -0.651 175.444 176.117 -0.037 0.000 1.154 82 I CA -0.820 60.568 61.300 0.148 0.000 0.962 82 I CB 1.917 40.103 38.000 0.311 0.000 1.265 82 I HN 0.769 nan 8.210 nan 0.000 0.463 83 S N 0.433 115.984 115.700 -0.248 0.000 2.688 83 S HA 1.036 5.507 4.470 0.001 0.000 0.275 83 S C -0.407 173.635 174.600 -0.931 0.000 1.175 83 S CA -0.140 57.653 58.200 -0.679 0.000 0.818 83 S CB 1.410 64.315 63.200 -0.491 0.000 1.157 83 S HN 1.896 nan 8.310 nan 0.000 0.482 84 G N 0.214 108.129 108.800 -1.475 0.000 2.404 84 G HA2 0.546 4.506 3.960 0.001 0.000 0.253 84 G HA3 0.546 4.506 3.960 0.001 0.000 0.253 84 G C -1.024 173.499 174.900 -0.628 0.000 1.253 84 G CA 0.082 44.720 45.100 -0.770 0.000 0.917 84 G HN 2.116 nan 8.290 nan 0.000 0.480 85 S N -1.201 114.485 115.700 -0.023 0.000 2.550 85 S HA 0.798 5.268 4.470 0.001 0.000 0.270 85 S C -1.155 173.623 174.600 0.297 0.000 1.145 85 S CA -0.518 57.735 58.200 0.089 0.000 0.852 85 S CB 1.671 64.822 63.200 -0.080 0.000 1.119 85 S HN 1.995 nan 8.310 nan 0.000 0.465 86 Y N -0.512 119.941 120.300 0.254 0.000 2.536 86 Y HA 0.998 5.548 4.550 0.001 0.000 0.347 86 Y C 0.225 176.210 175.900 0.142 0.000 1.000 86 Y CA -0.513 57.705 58.100 0.197 0.000 1.051 86 Y CB 1.381 39.962 38.460 0.203 0.000 1.259 86 Y HN 1.202 nan 8.280 nan 0.000 0.468 87 G N 0.893 109.836 108.800 0.239 0.000 2.428 87 G HA2 0.248 4.208 3.960 0.001 0.000 0.305 87 G HA3 0.248 4.208 3.960 0.001 0.000 0.305 87 G C -2.107 172.907 174.900 0.191 0.000 1.260 87 G CA -1.118 44.086 45.100 0.174 0.000 0.853 87 G HN 0.681 nan 8.290 nan 0.000 0.480 88 D N -0.753 119.736 120.400 0.148 0.000 2.382 88 D HA 0.530 5.170 4.640 0.001 0.000 0.245 88 D C -1.157 175.256 176.300 0.189 0.000 1.120 88 D CA 0.752 54.839 54.000 0.145 0.000 0.890 88 D CB 0.704 41.558 40.800 0.090 0.000 1.201 88 D HN 0.459 nan 8.370 nan 0.000 0.433 89 Y N 2.937 123.259 120.300 0.037 0.000 2.323 89 Y HA 0.191 4.742 4.550 0.001 0.000 0.322 89 Y C -0.711 175.200 175.900 0.017 0.000 1.133 89 Y CA -0.973 57.123 58.100 -0.007 0.000 1.093 89 Y CB 0.617 39.028 38.460 -0.081 0.000 1.203 89 Y HN 0.426 nan 8.280 nan 0.000 0.427 90 N N 4.114 122.433 118.700 -0.634 0.000 2.710 90 N HA -0.202 4.538 4.740 0.001 0.000 0.249 90 N C 0.922 176.380 175.510 -0.088 0.000 1.059 90 N CA 2.093 54.928 53.050 -0.359 0.000 0.720 90 N CB -1.197 37.105 38.487 -0.308 0.000 0.983 90 N HN 1.603 nan 8.380 nan 0.000 0.544 91 G N -3.283 105.493 108.800 -0.039 0.000 2.159 91 G HA2 -0.272 3.688 3.960 0.001 0.000 0.256 91 G HA3 -0.272 3.688 3.960 0.001 0.000 0.256 91 G C -0.120 174.819 174.900 0.064 0.000 0.977 91 G CA 0.320 45.430 45.100 0.017 0.000 0.652 91 G HN 0.573 nan 8.290 nan 0.000 0.531 92 V N 1.316 121.299 119.914 0.116 0.000 2.540 92 V HA 0.547 4.667 4.120 0.001 0.000 0.302 92 V C 0.751 176.956 176.094 0.184 0.000 1.035 92 V CA -0.952 61.443 62.300 0.159 0.000 0.873 92 V CB 2.043 34.008 31.823 0.238 0.000 0.992 92 V HN 0.306 nan 8.190 nan 0.000 0.428 93 L N 5.090 126.407 121.223 0.157 0.000 2.418 93 L HA 0.524 4.864 4.340 0.001 0.000 0.274 93 L C -0.613 176.374 176.870 0.195 0.000 1.135 93 L CA 0.479 55.426 54.840 0.178 0.000 0.870 93 L CB 1.100 43.245 42.059 0.142 0.000 1.154 93 L HN 0.520 nan 8.230 nan 0.000 0.462 94 V N 5.265 125.320 119.914 0.234 0.000 3.178 94 V HA 0.333 4.453 4.120 0.001 0.000 0.302 94 V C -0.240 176.006 176.094 0.253 0.000 1.262 94 V CA -0.848 61.590 62.300 0.230 0.000 1.030 94 V CB 2.919 34.882 31.823 0.232 0.000 1.074 94 V HN 0.393 nan 8.190 nan 0.000 0.438 95 I N 3.468 124.183 120.570 0.242 0.000 2.598 95 I HA 0.210 4.380 4.170 0.001 0.000 0.284 95 I C 1.269 177.491 176.117 0.175 0.000 1.140 95 I CA 0.776 62.239 61.300 0.271 0.000 1.420 95 I CB 0.658 38.822 38.000 0.274 0.000 1.387 95 I HN 0.720 nan 8.210 nan 0.000 0.553 96 R N 3.314 123.916 120.500 0.170 0.000 2.140 96 R HA 0.101 4.441 4.340 0.001 0.000 0.200 96 R C 0.394 176.733 176.300 0.064 0.000 1.069 96 R CA 0.361 56.505 56.100 0.074 0.000 1.088 96 R CB 0.324 30.663 30.300 0.066 0.000 1.012 96 R HN 0.775 nan 8.270 nan 0.000 0.500 97 S N -0.043 115.706 115.700 0.082 0.000 2.632 97 S HA 0.688 5.158 4.470 0.001 0.000 0.289 97 S C -0.728 173.901 174.600 0.048 0.000 1.115 97 S CA -0.873 57.358 58.200 0.052 0.000 0.889 97 S CB 2.105 65.296 63.200 -0.015 0.000 1.116 97 S HN 0.038 nan 8.310 nan 0.000 0.486 98 L N 1.021 122.258 121.223 0.023 0.000 2.472 98 L HA 0.639 4.980 4.340 0.001 0.000 0.260 98 L C -0.813 175.927 176.870 -0.217 0.000 0.963 98 L CA -0.522 54.254 54.840 -0.106 0.000 0.829 98 L CB 2.606 44.628 42.059 -0.063 0.000 1.348 98 L HN 0.780 nan 8.230 nan 0.000 0.408 99 S N 1.056 116.497 115.700 -0.432 0.000 2.568 99 S HA 0.768 5.238 4.470 0.001 0.000 0.293 99 S C -1.238 173.032 174.600 -0.550 0.000 1.089 99 S CA -0.432 57.551 58.200 -0.361 0.000 0.945 99 S CB 1.674 64.740 63.200 -0.223 0.000 1.077 99 S HN 0.304 nan 8.310 nan 0.000 0.485 100 F N 1.817 121.949 119.950 0.303 0.000 2.460 100 F HA 0.552 5.079 4.527 0.001 0.000 0.341 100 F C -0.129 175.831 175.800 0.266 0.000 1.130 100 F CA -0.679 57.523 58.000 0.337 0.000 0.962 100 F CB 0.786 40.041 39.000 0.424 0.000 1.171 100 F HN 0.276 nan 8.300 nan 0.000 0.436 101 I N 2.623 123.376 120.570 0.306 0.000 2.359 101 I HA 0.456 4.626 4.170 0.001 0.000 0.294 101 I C 0.218 176.419 176.117 0.141 0.000 0.987 101 I CA -0.184 61.206 61.300 0.151 0.000 1.225 101 I CB 1.835 39.873 38.000 0.063 0.000 1.366 101 I HN 0.545 nan 8.210 nan 0.000 0.466 102 T N 2.897 117.487 114.554 0.061 0.000 2.888 102 T HA 0.191 4.541 4.350 0.001 0.000 0.288 102 T C 1.057 175.667 174.700 -0.151 0.000 1.063 102 T CA -0.681 61.417 62.100 -0.003 0.000 1.010 102 T CB 1.180 70.139 68.868 0.152 0.000 1.214 102 T HN 0.736 nan 8.240 nan 0.000 0.533 103 N N 1.156 119.654 118.700 -0.337 0.000 2.520 103 N HA -0.011 4.729 4.740 0.001 0.000 0.185 103 N C 1.333 176.776 175.510 -0.112 0.000 1.068 103 N CA 1.030 53.916 53.050 -0.273 0.000 0.911 103 N CB -0.167 38.101 38.487 -0.365 0.000 0.961 103 N HN 0.475 nan 8.380 nan 0.000 0.446 104 L N -1.718 119.461 121.223 -0.075 0.000 2.609 104 L HA 0.269 4.609 4.340 0.001 0.000 0.230 104 L C 0.725 177.547 176.870 -0.079 0.000 1.064 104 L CA 0.190 55.003 54.840 -0.045 0.000 0.873 104 L CB 0.479 42.539 42.059 0.001 0.000 1.139 104 L HN 0.163 nan 8.230 nan 0.000 0.490 105 T N -1.757 112.726 114.554 -0.117 0.000 2.686 105 T HA 0.254 4.604 4.350 0.001 0.000 0.308 105 T C -1.456 173.084 174.700 -0.266 0.000 1.667 105 T CA -0.332 61.640 62.100 -0.213 0.000 0.987 105 T CB 1.791 70.473 68.868 -0.309 0.000 1.652 105 T HN -0.181 nan 8.240 nan 0.000 0.496 106 T N 2.478 116.843 114.554 -0.315 0.000 2.807 106 T HA 0.627 4.977 4.350 0.001 0.000 0.279 106 T C -1.454 173.045 174.700 -0.336 0.000 0.993 106 T CA -0.214 61.751 62.100 -0.224 0.000 0.970 106 T CB 0.428 69.217 68.868 -0.131 0.000 0.950 106 T HN 0.426 nan 8.240 nan 0.000 0.441 107 Y N 1.899 122.306 120.300 0.178 0.000 2.335 107 Y HA 0.619 5.169 4.550 0.001 0.000 0.339 107 Y C 1.057 177.029 175.900 0.120 0.000 0.987 107 Y CA 0.041 58.285 58.100 0.241 0.000 1.140 107 Y CB 1.426 40.179 38.460 0.488 0.000 1.173 107 Y HN 1.069 nan 8.280 nan 0.000 0.486 108 G N 3.295 111.946 108.800 -0.248 0.000 2.316 108 G HA2 0.065 4.026 3.960 0.001 0.000 0.349 108 G HA3 0.065 4.026 3.960 0.001 0.000 0.349 108 G C -3.184 171.434 174.900 -0.471 0.000 1.274 108 G CA -1.467 43.147 45.100 -0.811 0.000 1.018 108 G HN 0.395 nan 8.290 nan 0.000 0.486 109 P HA 0.698 nan 4.420 nan 0.000 0.277 109 P C -0.971 176.036 177.300 -0.488 0.000 1.240 109 P CA -0.255 62.622 63.100 -0.372 0.000 0.798 109 P CB 0.396 31.970 31.700 -0.210 0.000 0.979 110 F N 0.509 120.455 119.950 -0.006 0.000 2.508 110 F HA 0.644 5.171 4.527 0.001 0.000 0.325 110 F C 1.118 176.917 175.800 -0.002 0.000 1.090 110 F CA 0.118 58.131 58.000 0.021 0.000 0.945 110 F CB 1.912 40.957 39.000 0.075 0.000 1.156 110 F HN 0.686 nan 8.300 nan 0.000 0.463 111 G N 1.014 109.921 108.800 0.178 0.000 2.757 111 G HA2 -0.076 3.884 3.960 0.001 0.000 0.638 111 G HA3 -0.076 3.884 3.960 0.001 0.000 0.638 111 G C -0.679 174.238 174.900 0.029 0.000 1.344 111 G CA -0.604 44.542 45.100 0.077 0.000 0.855 111 G HN 0.896 nan 8.290 nan 0.000 0.537 112 S N -0.929 114.778 115.700 0.010 0.000 2.548 112 S HA 0.570 5.041 4.470 0.001 0.000 0.277 112 S C 1.362 175.956 174.600 -0.010 0.000 1.315 112 S CA 0.938 59.140 58.200 0.003 0.000 1.050 112 S CB 0.550 63.758 63.200 0.013 0.000 0.918 112 S HN 2.007 nan 8.310 nan 0.000 0.497 113 T N 1.471 116.010 114.554 -0.024 0.000 3.258 113 T HA 0.463 4.813 4.350 0.001 0.000 0.259 113 T C -0.264 174.415 174.700 -0.036 0.000 0.963 113 T CA -0.635 61.440 62.100 -0.043 0.000 0.919 113 T CB -0.450 68.380 68.868 -0.063 0.000 1.110 113 T HN 0.372 nan 8.240 nan 0.000 0.550 114 S N -0.014 115.674 115.700 -0.019 0.000 2.569 114 S HA 0.708 5.179 4.470 0.001 0.000 0.280 114 S C 0.869 175.467 174.600 -0.004 0.000 1.111 114 S CA -0.356 57.835 58.200 -0.015 0.000 0.887 114 S CB 1.496 64.692 63.200 -0.006 0.000 1.095 114 S HN 0.882 nan 8.310 nan 0.000 0.476 115 G N 0.434 109.229 108.800 -0.007 0.000 2.160 115 G HA2 -0.037 3.924 3.960 0.001 0.000 0.251 115 G HA3 -0.037 3.924 3.960 0.001 0.000 0.251 115 G C 0.260 175.157 174.900 -0.005 0.000 1.008 115 G CA 0.044 45.146 45.100 0.004 0.000 0.724 115 G HN 1.136 nan 8.290 nan 0.000 0.514 116 G N -1.519 107.257 108.800 -0.039 0.000 3.013 116 G HA2 0.695 4.655 3.960 0.001 0.000 0.278 116 G HA3 0.695 4.655 3.960 0.001 0.000 0.278 116 G C -1.053 173.760 174.900 -0.145 0.000 1.353 116 G CA -0.362 44.685 45.100 -0.089 0.000 1.043 116 G HN 0.216 nan 8.290 nan 0.000 0.523 117 E N 0.190 120.218 120.200 -0.288 0.000 2.265 117 E HA 0.382 4.732 4.350 0.001 0.000 0.262 117 E C -0.469 175.876 176.600 -0.425 0.000 0.889 117 E CA -0.351 55.823 56.400 -0.377 0.000 0.789 117 E CB 1.762 31.139 29.700 -0.538 0.000 1.221 117 E HN 0.542 nan 8.360 nan 0.000 0.414 118 S N 2.614 118.189 115.700 -0.209 0.000 2.672 118 S HA 0.746 5.216 4.470 0.001 0.000 0.276 118 S C -0.141 174.437 174.600 -0.036 0.000 1.207 118 S CA -0.746 57.352 58.200 -0.170 0.000 1.002 118 S CB 0.742 63.823 63.200 -0.198 0.000 0.998 118 S HN 0.391 nan 8.310 nan 0.000 0.542 119 F N -0.956 118.884 119.950 -0.183 0.000 2.588 119 F HA 0.889 5.416 4.527 0.001 0.000 0.310 119 F C -0.481 175.100 175.800 -0.366 0.000 1.082 119 F CA -0.733 57.084 58.000 -0.305 0.000 0.929 119 F CB 1.505 40.106 39.000 -0.665 0.000 1.254 119 F HN 0.896 nan 8.300 nan 0.000 0.455 120 S N 2.051 117.641 115.700 -0.183 0.000 2.656 120 S HA 0.846 5.316 4.470 0.001 0.000 0.273 120 S C -1.531 173.079 174.600 0.017 0.000 1.168 120 S CA -0.965 57.125 58.200 -0.183 0.000 0.817 120 S CB 1.781 64.901 63.200 -0.134 0.000 1.146 120 S HN 0.822 nan 8.310 nan 0.000 0.475 121 I N 1.449 122.062 120.570 0.073 0.000 2.468 121 I HA 0.385 4.555 4.170 0.001 0.000 0.284 121 I C -2.675 173.566 176.117 0.206 0.000 1.038 121 I CA -2.046 59.400 61.300 0.244 0.000 1.083 121 I CB 2.445 40.640 38.000 0.325 0.000 1.223 121 I HN 0.467 nan 8.210 nan 0.000 0.443 122 P HA 0.350 nan 4.420 nan 0.000 0.238 122 P C -0.528 176.801 177.300 0.048 0.000 1.794 122 P CA 0.156 63.298 63.100 0.070 0.000 1.088 122 P CB 0.579 32.250 31.700 -0.049 0.000 1.923 123 I N 1.042 121.606 120.570 -0.011 0.000 2.693 123 I HA 0.779 4.949 4.170 0.001 0.000 0.303 123 I C -1.063 174.930 176.117 -0.206 0.000 1.025 123 I CA -1.027 60.143 61.300 -0.218 0.000 1.086 123 I CB 2.262 40.182 38.000 -0.132 0.000 1.268 123 I HN 0.208 nan 8.210 nan 0.000 0.440 124 A N 3.517 126.169 122.820 -0.280 0.000 2.587 124 A HA 0.585 4.905 4.320 0.001 0.000 0.293 124 A C -0.559 176.947 177.584 -0.131 0.000 1.087 124 A CA -0.276 51.666 52.037 -0.159 0.000 0.692 124 A CB 1.258 20.170 19.000 -0.147 0.000 1.291 124 A HN 0.779 nan 8.150 nan 0.000 0.407 125 D N -0.178 120.196 120.400 -0.043 0.000 2.945 125 D HA -0.137 4.503 4.640 0.001 0.000 0.225 125 D C 0.354 176.660 176.300 0.011 0.000 1.158 125 D CA 1.777 55.775 54.000 -0.004 0.000 0.805 125 D CB -1.360 39.423 40.800 -0.029 0.000 1.098 125 D HN 1.035 nan 8.370 nan 0.000 0.426 126 S N -1.886 113.838 115.700 0.041 0.000 2.638 126 S HA 0.819 5.290 4.470 0.001 0.000 0.298 126 S C -0.133 174.591 174.600 0.205 0.000 1.111 126 S CA -0.745 57.499 58.200 0.073 0.000 1.027 126 S CB 2.942 66.163 63.200 0.036 0.000 1.064 126 S HN 0.044 nan 8.310 nan 0.000 0.525 127 V N 1.556 121.574 119.914 0.173 0.000 2.588 127 V HA 0.406 4.527 4.120 0.001 0.000 0.304 127 V C -0.415 175.772 176.094 0.156 0.000 1.042 127 V CA -0.928 61.519 62.300 0.246 0.000 0.877 127 V CB 1.721 33.609 31.823 0.107 0.000 0.996 127 V HN 0.840 nan 8.190 nan 0.000 0.425 128 V N 5.474 125.486 119.914 0.164 0.000 2.439 128 V HA 0.111 4.231 4.120 0.001 0.000 0.271 128 V C 0.995 177.103 176.094 0.024 0.000 1.040 128 V CA 0.452 62.779 62.300 0.044 0.000 1.002 128 V CB 1.336 33.151 31.823 -0.013 0.000 1.000 128 V HN 0.873 nan 8.190 nan 0.000 0.477 129 V N 2.047 121.958 119.914 -0.005 0.000 3.528 129 V HA 0.803 4.923 4.120 0.001 0.000 0.294 129 V C 0.631 176.688 176.094 -0.062 0.000 1.404 129 V CA 0.689 62.968 62.300 -0.033 0.000 1.065 129 V CB -0.073 31.718 31.823 -0.054 0.000 0.904 129 V HN 0.969 nan 8.190 nan 0.000 0.435 130 G N -0.546 108.230 108.800 -0.040 0.000 2.342 130 G HA2 0.563 4.523 3.960 0.001 0.000 0.297 130 G HA3 0.563 4.523 3.960 0.001 0.000 0.297 130 G C -1.975 172.853 174.900 -0.120 0.000 1.313 130 G CA -0.640 44.489 45.100 0.047 0.000 0.830 130 G HN 0.074 nan 8.290 nan 0.000 0.506 131 F N -0.276 119.741 119.950 0.111 0.000 2.613 131 F HA 0.805 5.332 4.527 0.000 0.000 0.314 131 F C 0.337 175.966 175.800 -0.285 0.000 1.075 131 F CA -0.398 57.533 58.000 -0.114 0.000 0.945 131 F CB 2.781 41.708 39.000 -0.122 0.000 1.310 131 F HN 0.924 nan 8.300 nan 0.000 0.467 132 H N -0.976 117.677 119.070 -0.695 0.000 2.990 132 H HA 0.944 5.500 4.556 0.001 0.000 0.336 132 H C -0.548 173.847 175.328 -1.555 0.000 1.306 132 H CA -1.091 54.150 56.048 -1.345 0.000 1.118 132 H CB 1.904 31.064 29.762 -1.004 0.000 1.856 132 H HN 0.876 nan 8.280 nan 0.000 0.538 133 G N -0.327 107.258 108.800 -2.024 0.000 2.335 133 G HA2 0.389 4.349 3.960 0.001 0.000 0.291 133 G HA3 0.389 4.349 3.960 0.001 0.000 0.291 133 G C -1.718 172.636 174.900 -0.910 0.000 1.261 133 G CA -1.291 43.100 45.100 -1.180 0.000 0.871 133 G HN 0.641 nan 8.290 nan 0.000 0.491 134 R N -0.507 119.919 120.500 -0.123 0.000 2.686 134 R HA 0.791 5.132 4.340 0.001 0.000 0.286 134 R C -0.788 175.785 176.300 0.456 0.000 0.969 134 R CA -0.453 55.748 56.100 0.169 0.000 0.898 134 R CB 2.241 32.604 30.300 0.105 0.000 1.183 134 R HN 1.070 nan 8.270 nan 0.000 0.456 135 A N 0.810 123.909 122.820 0.465 0.000 2.549 135 A HA 0.802 5.122 4.320 0.001 0.000 0.297 135 A C -0.569 177.139 177.584 0.206 0.000 1.061 135 A CA -0.263 51.967 52.037 0.322 0.000 0.690 135 A CB 2.097 21.228 19.000 0.217 0.000 1.287 135 A HN 0.800 nan 8.150 nan 0.000 0.402 136 G N -0.552 108.338 108.800 0.149 0.000 3.190 136 G HA2 0.401 4.361 3.960 0.001 0.000 0.191 136 G HA3 0.401 4.361 3.960 0.001 0.000 0.191 136 G C 0.416 175.387 174.900 0.118 0.000 1.523 136 G CA 0.263 45.426 45.100 0.105 0.000 0.842 136 G HN 0.461 nan 8.290 nan 0.000 0.782 137 Y N 0.506 120.655 120.300 -0.250 0.000 2.181 137 Y HA 0.195 4.746 4.550 0.000 0.000 0.288 137 Y C 1.068 176.702 175.900 -0.443 0.000 1.146 137 Y CA 0.116 57.917 58.100 -0.498 0.000 1.164 137 Y CB -0.487 37.367 38.460 -1.009 0.000 0.982 137 Y HN 0.231 nan 8.280 nan 0.000 0.515 138 Y N -2.301 118.141 120.300 0.236 0.000 2.753 138 Y HA 0.461 5.011 4.550 0.001 0.000 0.324 138 Y C -0.679 175.305 175.900 0.140 0.000 1.147 138 Y CA -1.880 56.307 58.100 0.145 0.000 1.173 138 Y CB 0.586 39.132 38.460 0.143 0.000 1.361 138 Y HN -0.389 nan 8.280 nan 0.000 0.545 139 L N 2.103 123.521 121.223 0.325 0.000 2.356 139 L HA 0.250 4.590 4.340 0.001 0.000 0.282 139 L C -0.234 176.806 176.870 0.282 0.000 1.132 139 L CA 0.032 55.044 54.840 0.287 0.000 0.923 139 L CB -0.553 41.662 42.059 0.259 0.000 1.278 139 L HN 0.565 nan 8.230 nan 0.000 0.436 140 D N 2.930 123.492 120.400 0.270 0.000 2.117 140 D HA 0.059 4.699 4.640 0.001 0.000 0.197 140 D C 0.478 176.871 176.300 0.155 0.000 0.987 140 D CA 1.662 55.788 54.000 0.210 0.000 0.829 140 D CB 0.142 41.042 40.800 0.168 0.000 0.961 140 D HN 0.606 nan 8.370 nan 0.000 0.460 141 A N -0.770 122.136 122.820 0.143 0.000 2.606 141 A HA 0.662 4.982 4.320 0.001 0.000 0.293 141 A C -2.040 175.567 177.584 0.039 0.000 1.082 141 A CA -0.618 51.443 52.037 0.039 0.000 0.685 141 A CB 1.409 20.357 19.000 -0.086 0.000 1.284 141 A HN 0.055 nan 8.150 nan 0.000 0.408 142 L N 0.451 121.665 121.223 -0.014 0.000 2.455 142 L HA 0.889 5.230 4.340 0.001 0.000 0.264 142 L C 0.075 176.858 176.870 -0.145 0.000 0.968 142 L CA 0.626 55.468 54.840 0.004 0.000 0.827 142 L CB 2.085 44.327 42.059 0.304 0.000 1.317 142 L HN 1.407 nan 8.230 nan 0.000 0.407 143 G N 3.578 112.073 108.800 -0.509 0.000 2.921 143 G HA2 0.720 4.680 3.960 0.001 0.000 0.291 143 G HA3 0.720 4.680 3.960 0.001 0.000 0.291 143 G C -1.432 173.185 174.900 -0.471 0.000 1.370 143 G CA -0.382 44.384 45.100 -0.557 0.000 0.847 143 G HN 0.937 nan 8.290 nan 0.000 0.532 144 I N -3.238 117.186 120.570 -0.244 0.000 3.002 144 I HA 0.786 4.956 4.170 0.001 0.000 0.310 144 I C -1.547 174.434 176.117 -0.227 0.000 1.087 144 I CA -1.395 59.728 61.300 -0.295 0.000 1.017 144 I CB 2.644 40.542 38.000 -0.170 0.000 1.226 144 I HN 0.336 nan 8.210 nan 0.000 0.443 145 F N 3.173 123.074 119.950 -0.081 0.000 2.444 145 F HA 0.656 5.183 4.527 0.001 0.000 0.342 145 F C 0.019 175.782 175.800 -0.062 0.000 1.121 145 F CA -0.977 56.989 58.000 -0.057 0.000 0.997 145 F CB 2.206 41.145 39.000 -0.102 0.000 1.130 145 F HN 0.390 nan 8.300 nan 0.000 0.454 146 V N 0.914 120.947 119.914 0.198 0.000 2.864 146 V HA 0.696 4.816 4.120 0.001 0.000 0.314 146 V C -0.953 175.196 176.094 0.092 0.000 1.073 146 V CA -0.682 61.694 62.300 0.127 0.000 0.956 146 V CB 1.862 33.773 31.823 0.147 0.000 1.023 146 V HN 0.810 nan 8.190 nan 0.000 0.435 147 Q N 2.257 122.090 119.800 0.056 0.000 2.451 147 Q HA 0.586 4.927 4.340 0.001 0.000 0.281 147 Q C -2.842 173.171 176.000 0.021 0.000 1.099 147 Q CA -2.079 53.740 55.803 0.027 0.000 0.806 147 Q CB 3.161 31.898 28.738 -0.001 0.000 1.419 147 Q HN 0.657 nan 8.270 nan 0.000 0.427 148 P HA 0.002 nan 4.420 nan 0.000 0.272 148 P C -0.308 176.979 177.300 -0.021 0.000 1.230 148 P CA -0.227 62.870 63.100 -0.006 0.000 0.788 148 P CB 0.492 32.185 31.700 -0.012 0.000 0.949 149 V N -1.539 118.356 119.914 -0.031 0.000 2.963 149 V HA 0.229 4.349 4.120 0.001 0.000 0.306 149 V C -2.306 173.734 176.094 -0.091 0.000 1.077 149 V CA -2.060 60.192 62.300 -0.080 0.000 1.124 149 V CB -1.173 30.612 31.823 -0.062 0.000 0.987 149 V HN 0.403 nan 8.190 nan 0.000 0.487 150 P HA 0.047 nan 4.420 nan 0.000 0.261 150 P C 0.025 177.168 177.300 -0.262 0.000 1.173 150 P CA 0.902 63.848 63.100 -0.256 0.000 0.760 150 P CB -0.399 31.066 31.700 -0.392 0.000 0.783 151 H N -1.429 117.652 119.070 0.017 0.000 3.179 151 H HA -0.179 4.377 4.556 0.000 0.000 0.250 151 H C 0.939 176.244 175.328 -0.038 0.000 1.142 151 H CA 0.400 56.441 56.048 -0.011 0.000 1.165 151 H CB -1.736 28.030 29.762 0.007 0.000 1.253 151 H HN 0.661 nan 8.280 nan 0.000 0.325 152 G N -0.484 108.339 108.800 0.038 0.000 2.932 152 G HA2 0.655 4.615 3.960 0.001 0.000 0.283 152 G HA3 0.655 4.615 3.960 0.001 0.000 0.283 152 G C -0.699 174.180 174.900 -0.036 0.000 1.336 152 G CA -0.139 44.956 45.100 -0.007 0.000 1.056 152 G HN 0.092 nan 8.290 nan 0.000 0.522 153 T N 0.588 115.112 114.554 -0.050 0.000 2.928 153 T HA 0.368 4.718 4.350 0.001 0.000 0.296 153 T C 0.117 174.822 174.700 0.009 0.000 1.000 153 T CA -0.203 61.872 62.100 -0.041 0.000 0.989 153 T CB 1.266 70.057 68.868 -0.127 0.000 1.005 153 T HN 0.418 nan 8.240 nan 0.000 0.442 154 I N 2.599 123.167 120.570 -0.003 0.000 2.815 154 I HA 0.213 4.383 4.170 0.001 0.000 0.291 154 I C 0.764 176.838 176.117 -0.073 0.000 1.209 154 I CA 0.479 61.733 61.300 -0.076 0.000 1.431 154 I CB 0.607 38.568 38.000 -0.066 0.000 1.351 154 I HN 0.480 nan 8.210 nan 0.000 0.585 155 S N 6.067 121.598 115.700 -0.282 0.000 2.538 155 S HA 0.688 5.158 4.470 0.001 0.000 0.288 155 S C -0.995 173.290 174.600 -0.525 0.000 1.108 155 S CA -0.540 57.497 58.200 -0.273 0.000 0.971 155 S CB 0.686 63.738 63.200 -0.248 0.000 1.041 155 S HN 0.323 nan 8.310 nan 0.000 0.483 156 F N 2.697 122.601 119.950 -0.076 0.000 2.532 156 F HA 0.754 5.281 4.527 0.000 0.000 0.321 156 F C 1.106 176.570 175.800 -0.560 0.000 1.089 156 F CA 0.513 58.430 58.000 -0.138 0.000 0.926 156 F CB 2.006 41.091 39.000 0.142 0.000 1.168 156 F HN 1.038 nan 8.300 nan 0.000 0.459 157 G N 2.694 111.028 108.800 -0.777 0.000 2.527 157 G HA2 -0.144 3.816 3.960 0.001 0.000 0.227 157 G HA3 -0.144 3.816 3.960 0.001 0.000 0.227 157 G C -2.943 171.557 174.900 -0.668 0.000 1.291 157 G CA -0.974 43.255 45.100 -1.451 0.000 0.904 157 G HN 0.533 nan 8.290 nan 0.000 0.577 158 P HA 0.365 nan 4.420 nan 0.000 0.274 158 P C -0.423 176.413 177.300 -0.774 0.000 1.237 158 P CA -0.152 62.537 63.100 -0.684 0.000 0.793 158 P CB 0.543 31.992 31.700 -0.418 0.000 0.977 159 W N -0.034 120.994 121.300 -0.453 0.000 2.570 159 W HA 0.540 5.200 4.660 0.000 0.000 0.337 159 W C 0.645 176.732 176.519 -0.719 0.000 1.067 159 W CA 0.294 57.213 57.345 -0.711 0.000 1.229 159 W CB 1.936 30.609 29.460 -1.313 0.000 1.355 159 W HN 0.838 nan 8.180 nan 0.000 0.555 160 G N 0.388 108.637 108.800 -0.917 0.000 2.298 160 G HA2 0.187 4.147 3.960 0.001 0.000 0.309 160 G HA3 0.187 4.147 3.960 0.001 0.000 0.309 160 G C -0.403 174.204 174.900 -0.489 0.000 1.279 160 G CA -0.541 44.115 45.100 -0.740 0.000 1.042 160 G HN 0.754 nan 8.290 nan 0.000 0.480 161 G N -0.448 108.285 108.800 -0.112 0.000 2.621 161 G HA2 0.613 4.574 3.960 0.001 0.000 0.271 161 G HA3 0.613 4.574 3.960 0.001 0.000 0.271 161 G C -0.724 174.168 174.900 -0.014 0.000 1.236 161 G CA 0.039 45.144 45.100 0.008 0.000 0.958 161 G HN 0.653 nan 8.290 nan 0.000 0.512 162 P HA 0.229 nan 4.420 nan 0.000 0.251 162 P C 0.530 177.849 177.300 0.031 0.000 1.223 162 P CA 0.547 63.653 63.100 0.010 0.000 0.796 162 P CB 0.657 32.370 31.700 0.021 0.000 1.068 163 A N -0.105 122.757 122.820 0.069 0.000 2.869 163 A HA 0.811 5.131 4.320 0.001 0.000 0.244 163 A C 0.200 177.825 177.584 0.068 0.000 1.374 163 A CA -0.195 51.886 52.037 0.073 0.000 0.913 163 A CB 0.093 19.160 19.000 0.111 0.000 1.589 163 A HN 0.174 nan 8.150 nan 0.000 0.485 164 G N -0.493 108.342 108.800 0.058 0.000 3.306 164 G HA2 0.133 4.093 3.960 0.001 0.000 0.672 164 G HA3 0.133 4.093 3.960 0.001 0.000 0.672 164 G C -0.570 174.363 174.900 0.055 0.000 1.212 164 G CA 0.140 45.276 45.100 0.061 0.000 1.150 164 G HN 0.503 nan 8.290 nan 0.000 0.509 165 D N 0.706 121.129 120.400 0.039 0.000 2.264 165 D HA 0.025 4.666 4.640 0.001 0.000 0.208 165 D C 0.465 176.807 176.300 0.069 0.000 0.966 165 D CA 1.249 55.273 54.000 0.040 0.000 0.864 165 D CB 0.286 41.099 40.800 0.021 0.000 0.933 165 D HN 0.532 nan 8.370 nan 0.000 0.499 166 D N 0.544 121.009 120.400 0.108 0.000 2.392 166 D HA 0.454 5.094 4.640 0.001 0.000 0.228 166 D C -0.153 176.272 176.300 0.209 0.000 1.074 166 D CA -0.357 53.736 54.000 0.156 0.000 0.838 166 D CB 1.427 42.338 40.800 0.186 0.000 1.067 166 D HN -0.060 nan 8.370 nan 0.000 0.511 167 A N 2.367 125.278 122.820 0.152 0.000 2.340 167 A HA 0.655 4.975 4.320 0.001 0.000 0.268 167 A C -0.368 177.332 177.584 0.194 0.000 1.100 167 A CA -0.405 51.688 52.037 0.093 0.000 0.803 167 A CB 0.092 19.109 19.000 0.028 0.000 1.043 167 A HN 0.535 nan 8.150 nan 0.000 0.488 168 F N -0.010 119.930 119.950 -0.016 0.000 2.613 168 F HA 0.846 5.373 4.527 0.000 0.000 0.314 168 F C -0.751 175.048 175.800 -0.003 0.000 1.075 168 F CA -1.295 56.652 58.000 -0.088 0.000 0.945 168 F CB 1.900 40.524 39.000 -0.627 0.000 1.310 168 F HN 0.450 nan 8.300 nan 0.000 0.467 169 N N 1.933 120.800 118.700 0.279 0.000 3.392 169 N HA 0.339 5.080 4.740 0.001 0.000 0.223 169 N C -2.078 173.681 175.510 0.416 0.000 1.137 169 N CA -0.580 52.627 53.050 0.261 0.000 0.991 169 N CB 1.370 39.942 38.487 0.142 0.000 1.602 169 N HN 0.899 nan 8.380 nan 0.000 0.702 170 F N 0.526 120.628 119.950 0.253 0.000 2.654 170 F HA 0.717 5.244 4.527 0.000 0.000 0.308 170 F C -1.350 174.450 175.800 -0.000 0.000 1.108 170 F CA -0.806 57.265 58.000 0.118 0.000 0.957 170 F CB 1.391 40.477 39.000 0.144 0.000 1.309 170 F HN 0.094 nan 8.300 nan 0.000 0.446 171 K N 2.319 122.713 120.400 -0.009 0.000 2.422 171 K HA 0.702 5.023 4.320 0.001 0.000 0.251 171 K C -1.245 175.389 176.600 0.057 0.000 0.933 171 K CA -1.250 54.954 56.287 -0.139 0.000 0.798 171 K CB 3.042 35.388 32.500 -0.257 0.000 1.238 171 K HN 0.726 nan 8.250 nan 0.000 0.428 172 V N -1.523 118.416 119.914 0.043 0.000 2.732 172 V HA 0.662 4.782 4.120 0.001 0.000 0.310 172 V C 0.581 176.736 176.094 0.101 0.000 1.053 172 V CA -0.362 62.019 62.300 0.135 0.000 0.957 172 V CB 1.526 33.446 31.823 0.162 0.000 1.018 172 V HN 0.901 nan 8.190 nan 0.000 0.452 173 G N 1.409 110.305 108.800 0.160 0.000 3.434 173 G HA2 0.386 4.347 3.960 0.001 0.000 0.258 173 G HA3 0.386 4.347 3.960 0.001 0.000 0.258 173 G C 0.611 175.553 174.900 0.070 0.000 1.128 173 G CA 0.596 45.709 45.100 0.022 0.000 0.792 173 G HN 1.174 nan 8.290 nan 0.000 0.539 174 S N -0.501 115.270 115.700 0.118 0.000 3.385 174 S HA 0.695 5.166 4.470 0.001 0.000 0.176 174 S C -0.148 174.656 174.600 0.339 0.000 0.851 174 S CA 0.100 58.370 58.200 0.117 0.000 1.039 174 S CB 0.498 63.547 63.200 -0.252 0.000 1.241 174 S HN 0.842 nan 8.310 nan 0.000 0.859 175 W N -0.129 121.244 121.300 0.123 0.000 3.059 175 W HA 0.725 5.385 4.660 0.000 0.000 0.329 175 W C -1.886 174.746 176.519 0.189 0.000 1.246 175 W CA -1.186 56.232 57.345 0.122 0.000 1.190 175 W CB 0.214 29.727 29.460 0.089 0.000 1.423 175 W HN 0.292 nan 8.180 nan 0.000 0.571 176 I N 3.195 124.015 120.570 0.416 0.000 2.452 176 I HA 0.090 4.260 4.170 0.001 0.000 0.287 176 I C 0.948 177.303 176.117 0.396 0.000 1.079 176 I CA 0.158 61.684 61.300 0.377 0.000 1.387 176 I CB 0.966 39.234 38.000 0.447 0.000 1.404 176 I HN 0.849 nan 8.210 nan 0.000 0.522 177 K N 3.810 124.360 120.400 0.250 0.000 2.350 177 K HA 0.118 4.438 4.320 0.001 0.000 0.196 177 K C -0.247 176.439 176.600 0.142 0.000 1.084 177 K CA 0.428 56.852 56.287 0.228 0.000 0.967 177 K CB 0.737 33.314 32.500 0.127 0.000 0.950 177 K HN 0.605 nan 8.250 nan 0.000 0.512 178 D N 0.501 120.973 120.400 0.119 0.000 2.780 178 D HA 0.300 4.940 4.640 0.001 0.000 0.242 178 D C -0.924 175.365 176.300 -0.018 0.000 1.135 178 D CA -0.417 53.593 54.000 0.017 0.000 0.859 178 D CB 2.371 43.165 40.800 -0.010 0.000 1.530 178 D HN 0.032 nan 8.370 nan 0.000 0.493 179 I N 2.109 122.554 120.570 -0.207 0.000 2.410 179 I HA 0.345 4.515 4.170 0.001 0.000 0.286 179 I C -0.504 175.318 176.117 -0.491 0.000 1.009 179 I CA -0.698 60.329 61.300 -0.455 0.000 1.111 179 I CB 1.530 39.084 38.000 -0.743 0.000 1.262 179 I HN 0.120 nan 8.210 nan 0.000 0.443 180 I N 7.504 127.778 120.570 -0.493 0.000 2.355 180 I HA 0.432 4.602 4.170 0.001 0.000 0.288 180 I C -0.294 175.585 176.117 -0.397 0.000 0.999 180 I CA -0.004 61.059 61.300 -0.395 0.000 1.163 180 I CB 1.081 38.925 38.000 -0.259 0.000 1.316 180 I HN 0.366 nan 8.210 nan 0.000 0.454 181 I N 6.242 126.558 120.570 -0.424 0.000 2.465 181 I HA 0.339 4.510 4.170 0.001 0.000 0.291 181 I C -1.197 174.766 176.117 -0.257 0.000 1.014 181 I CA -0.866 60.255 61.300 -0.299 0.000 1.093 181 I CB 1.668 39.432 38.000 -0.393 0.000 1.267 181 I HN 0.343 nan 8.210 nan 0.000 0.431 182 Y N 4.655 124.874 120.300 -0.134 0.000 2.342 182 Y HA 0.709 5.260 4.550 0.001 0.000 0.338 182 Y C 0.291 176.173 175.900 -0.029 0.000 0.965 182 Y CA -0.557 57.500 58.100 -0.072 0.000 1.159 182 Y CB 1.728 40.152 38.460 -0.060 0.000 1.157 182 Y HN 0.594 nan 8.280 nan 0.000 0.486 183 A N 2.350 125.222 122.820 0.087 0.000 2.572 183 A HA 0.680 5.000 4.320 0.001 0.000 0.295 183 A C -0.733 176.885 177.584 0.056 0.000 1.072 183 A CA -0.355 51.724 52.037 0.070 0.000 0.691 183 A CB 1.998 21.059 19.000 0.102 0.000 1.291 183 A HN 0.593 nan 8.150 nan 0.000 0.404 184 D N -0.162 120.246 120.400 0.014 0.000 2.957 184 D HA 0.422 5.063 4.640 0.001 0.000 0.175 184 D C 1.320 177.619 176.300 -0.001 0.000 1.502 184 D CA 1.353 55.367 54.000 0.023 0.000 1.524 184 D CB 0.328 41.154 40.800 0.042 0.000 1.300 184 D HN 0.639 nan 8.370 nan 0.000 0.241 185 A N -0.111 122.673 122.820 -0.060 0.000 2.259 185 A HA 0.781 5.101 4.320 0.001 0.000 0.213 185 A C 0.751 178.231 177.584 -0.174 0.000 1.209 185 A CA 0.860 52.864 52.037 -0.054 0.000 0.910 185 A CB 0.324 19.351 19.000 0.045 0.000 0.946 185 A HN 0.346 nan 8.150 nan 0.000 0.497 186 A N -0.350 122.237 122.820 -0.390 0.000 2.435 186 A HA 0.687 5.007 4.320 0.001 0.000 0.296 186 A C -0.948 176.495 177.584 -0.235 0.000 1.147 186 A CA -0.541 51.213 52.037 -0.473 0.000 0.775 186 A CB 0.653 18.912 19.000 -1.236 0.000 1.340 186 A HN 0.084 nan 8.150 nan 0.000 0.427 187 I N 2.554 123.068 120.570 -0.094 0.000 2.301 187 I HA 0.151 4.322 4.170 0.001 0.000 0.292 187 I C 0.766 176.928 176.117 0.075 0.000 1.046 187 I CA -0.143 61.181 61.300 0.041 0.000 1.282 187 I CB -0.079 38.000 38.000 0.131 0.000 1.409 187 I HN 0.694 nan 8.210 nan 0.000 0.484 188 N N 3.753 122.517 118.700 0.105 0.000 2.207 188 N HA -0.040 4.700 4.740 0.001 0.000 0.182 188 N C 0.472 176.077 175.510 0.159 0.000 1.020 188 N CA 0.756 53.933 53.050 0.212 0.000 0.858 188 N CB 0.464 39.066 38.487 0.191 0.000 0.991 188 N HN 0.716 nan 8.380 nan 0.000 0.427 189 S N -0.548 115.216 115.700 0.107 0.000 2.588 189 S HA 0.649 5.120 4.470 0.001 0.000 0.269 189 S C -1.074 173.531 174.600 0.008 0.000 1.157 189 S CA -0.913 57.304 58.200 0.029 0.000 0.824 189 S CB 2.307 65.450 63.200 -0.096 0.000 1.126 189 S HN 0.110 nan 8.310 nan 0.000 0.464 190 I N 0.452 120.969 120.570 -0.088 0.000 2.827 190 I HA 0.820 4.990 4.170 0.001 0.000 0.298 190 I C -1.140 174.707 176.117 -0.450 0.000 1.235 190 I CA -0.607 60.539 61.300 -0.257 0.000 1.021 190 I CB 1.941 39.825 38.000 -0.193 0.000 1.259 190 I HN 1.276 nan 8.210 nan 0.000 0.427 191 A N 5.339 127.736 122.820 -0.705 0.000 2.594 191 A HA 0.897 5.218 4.320 0.001 0.000 0.291 191 A C -2.003 175.113 177.584 -0.780 0.000 1.105 191 A CA -0.373 51.286 52.037 -0.630 0.000 0.694 191 A CB 1.342 20.099 19.000 -0.405 0.000 1.291 191 A HN 0.523 nan 8.150 nan 0.000 0.410 192 F N -0.063 119.868 119.950 -0.033 0.000 2.601 192 F HA 0.611 5.139 4.527 0.001 0.000 0.309 192 F C 0.040 175.919 175.800 0.132 0.000 1.089 192 F CA -0.471 57.579 58.000 0.083 0.000 0.940 192 F CB 2.648 41.819 39.000 0.284 0.000 1.273 192 F HN 0.460 nan 8.300 nan 0.000 0.450 193 K N 1.390 121.974 120.400 0.307 0.000 2.345 193 K HA 0.295 4.615 4.320 0.001 0.000 0.255 193 K C -0.985 175.789 176.600 0.289 0.000 0.934 193 K CA -0.995 55.435 56.287 0.238 0.000 0.801 193 K CB 1.548 34.097 32.500 0.082 0.000 1.137 193 K HN 0.508 nan 8.250 nan 0.000 0.424 194 D N 1.007 121.613 120.400 0.344 0.000 2.341 194 D HA -0.093 4.547 4.640 0.001 0.000 0.233 194 D C 1.030 177.309 176.300 -0.036 0.000 1.270 194 D CA 0.385 54.507 54.000 0.204 0.000 0.883 194 D CB 0.787 41.748 40.800 0.268 0.000 1.207 194 D HN 0.678 nan 8.370 nan 0.000 0.471 195 A N 1.818 124.419 122.820 -0.365 0.000 2.121 195 A HA -0.158 4.163 4.320 0.001 0.000 0.218 195 A C 1.462 178.928 177.584 -0.198 0.000 1.154 195 A CA 0.945 52.657 52.037 -0.543 0.000 0.679 195 A CB -0.153 17.898 19.000 -1.581 0.000 0.795 195 A HN 0.435 nan 8.150 nan 0.000 0.458 196 N N -0.867 117.813 118.700 -0.033 0.000 2.398 196 N HA 0.143 4.883 4.740 0.001 0.000 0.188 196 N C 1.245 176.835 175.510 0.133 0.000 1.122 196 N CA 1.064 54.192 53.050 0.129 0.000 0.866 196 N CB 0.379 39.057 38.487 0.318 0.000 0.970 196 N HN 0.618 nan 8.380 nan 0.000 0.462 197 G N 0.197 109.050 108.800 0.089 0.000 2.195 197 G HA2 -0.308 3.653 3.960 0.001 0.000 0.246 197 G HA3 -0.308 3.653 3.960 0.001 0.000 0.246 197 G C 0.060 174.981 174.900 0.034 0.000 0.984 197 G CA 0.212 45.347 45.100 0.058 0.000 0.633 197 G HN 0.599 nan 8.290 nan 0.000 0.525 198 H N 0.156 119.221 119.070 -0.008 0.000 2.928 198 H HA 0.454 5.011 4.556 0.001 0.000 0.338 198 H C 0.679 175.859 175.328 -0.247 0.000 1.047 198 H CA 0.837 56.794 56.048 -0.151 0.000 1.435 198 H CB 0.563 30.217 29.762 -0.180 0.000 1.428 198 H HN 0.444 nan 8.280 nan 0.000 0.590 199 C N 6.750 125.670 119.300 -0.633 0.000 2.329 199 C HA 0.433 4.894 4.460 0.001 0.000 0.329 199 C C -1.282 173.359 174.990 -0.581 0.000 1.275 199 C CA -0.543 58.226 59.018 -0.415 0.000 1.726 199 C CB -1.147 26.381 27.740 -0.354 0.000 2.291 199 C HN 0.799 nan 8.230 nan 0.000 0.514 200 Y N 4.701 124.905 120.300 -0.160 0.000 2.328 200 Y HA 0.616 5.167 4.550 0.000 0.000 0.337 200 Y C 0.925 176.548 175.900 -0.460 0.000 0.966 200 Y CA 0.855 58.798 58.100 -0.263 0.000 1.136 200 Y CB 1.270 39.293 38.460 -0.728 0.000 1.170 200 Y HN 1.304 nan 8.280 nan 0.000 0.470 201 G N 2.622 111.114 108.800 -0.513 0.000 2.741 201 G HA2 -0.194 3.767 3.960 0.001 0.000 0.222 201 G HA3 -0.194 3.767 3.960 0.001 0.000 0.222 201 G C -1.106 173.358 174.900 -0.727 0.000 1.364 201 G CA -0.578 43.839 45.100 -1.138 0.000 0.866 201 G HN 0.705 nan 8.290 nan 0.000 0.555 202 K N -0.563 119.400 120.400 -0.728 0.000 2.468 202 K HA 0.642 4.962 4.320 0.001 0.000 0.252 202 K C -1.284 174.905 176.600 -0.684 0.000 0.932 202 K CA -0.836 55.089 56.287 -0.602 0.000 0.794 202 K CB 1.020 33.306 32.500 -0.358 0.000 1.241 202 K HN 0.394 nan 8.250 nan 0.000 0.428 203 F N 2.788 122.610 119.950 -0.214 0.000 2.375 203 F HA 0.499 5.027 4.527 0.000 0.000 0.361 203 F C 0.978 176.684 175.800 -0.157 0.000 1.117 203 F CA 0.068 57.909 58.000 -0.265 0.000 1.037 203 F CB 1.706 40.269 39.000 -0.729 0.000 1.192 203 F HN 0.908 nan 8.300 nan 0.000 0.452 204 G N 1.274 110.111 108.800 0.061 0.000 2.548 204 G HA2 0.295 4.255 3.960 0.001 0.000 0.208 204 G HA3 0.295 4.255 3.960 0.001 0.000 0.208 204 G C 0.460 175.312 174.900 -0.081 0.000 1.308 204 G CA -0.196 44.918 45.100 0.022 0.000 0.924 204 G HN 1.616 nan 8.290 nan 0.000 0.540 205 G N -1.333 107.408 108.800 -0.099 0.000 2.179 205 G HA2 -0.216 3.744 3.960 0.001 0.000 0.257 205 G HA3 -0.216 3.744 3.960 0.001 0.000 0.257 205 G C 0.884 175.625 174.900 -0.265 0.000 1.010 205 G CA 1.564 46.549 45.100 -0.193 0.000 0.736 205 G HN 1.169 nan 8.290 nan 0.000 0.513 206 Q N -0.682 118.931 119.800 -0.312 0.000 2.424 206 Q HA 0.059 4.399 4.340 0.001 0.000 0.204 206 Q C 0.652 176.167 176.000 -0.808 0.000 0.933 206 Q CA 0.186 55.759 55.803 -0.383 0.000 0.929 206 Q CB 0.308 28.952 28.738 -0.157 0.000 1.037 206 Q HN 0.499 nan 8.270 nan 0.000 0.511 207 D N 1.084 120.828 120.400 -1.094 0.000 2.346 207 D HA 0.020 4.660 4.640 0.001 0.000 0.260 207 D C -1.818 174.226 176.300 -0.427 0.000 1.252 207 D CA -1.940 51.396 54.000 -1.106 0.000 0.895 207 D CB 1.349 41.780 40.800 -0.615 0.000 1.097 207 D HN -0.031 nan 8.370 nan 0.000 0.489 208 P HA -0.040 nan 4.420 nan 0.000 0.221 208 P C 0.448 177.705 177.300 -0.071 0.000 1.150 208 P CA 0.712 63.725 63.100 -0.145 0.000 0.800 208 P CB 0.351 31.997 31.700 -0.091 0.000 0.787 209 N N -0.870 117.810 118.700 -0.033 0.000 2.280 209 N HA 0.022 4.763 4.740 0.001 0.000 0.192 209 N C -0.239 175.306 175.510 0.059 0.000 1.109 209 N CA 0.487 53.552 53.050 0.024 0.000 0.855 209 N CB 0.279 38.798 38.487 0.053 0.000 0.974 209 N HN 0.133 nan 8.380 nan 0.000 0.482 210 D N 0.524 120.962 120.400 0.063 0.000 2.319 210 D HA 0.152 4.793 4.640 0.001 0.000 0.237 210 D C 0.476 176.845 176.300 0.115 0.000 1.353 210 D CA -0.435 53.645 54.000 0.134 0.000 0.992 210 D CB 0.448 41.400 40.800 0.253 0.000 1.368 210 D HN 0.084 nan 8.370 nan 0.000 0.564 211 I N 0.524 121.136 120.570 0.069 0.000 4.035 211 I HA 0.626 4.797 4.170 0.001 0.000 0.321 211 I C 1.109 177.305 176.117 0.131 0.000 1.289 211 I CA 0.159 61.471 61.300 0.020 0.000 1.236 211 I CB 0.312 38.261 38.000 -0.085 0.000 1.076 211 I HN 0.444 nan 8.210 nan 0.000 0.418 212 G N 1.497 110.397 108.800 0.167 0.000 2.760 212 G HA2 -0.136 3.824 3.960 0.001 0.000 0.246 212 G HA3 -0.136 3.824 3.960 0.001 0.000 0.246 212 G C -0.654 174.380 174.900 0.224 0.000 1.359 212 G CA -0.359 44.853 45.100 0.187 0.000 0.861 212 G HN 0.233 nan 8.290 nan 0.000 0.541 213 V N 0.766 120.744 119.914 0.107 0.000 2.483 213 V HA 0.544 4.664 4.120 0.001 0.000 0.295 213 V C 0.782 176.731 176.094 -0.243 0.000 1.035 213 V CA -0.101 62.194 62.300 -0.008 0.000 0.896 213 V CB 1.561 33.384 31.823 -0.000 0.000 0.986 213 V HN 0.942 nan 8.190 nan 0.000 0.447 214 E N 3.562 123.463 120.200 -0.498 0.000 2.390 214 E HA 0.422 4.773 4.350 0.001 0.000 0.261 214 E C -0.679 175.671 176.600 -0.417 0.000 1.076 214 E CA -0.245 55.649 56.400 -0.843 0.000 0.905 214 E CB 0.779 29.995 29.700 -0.807 0.000 0.984 214 E HN 0.594 nan 8.360 nan 0.000 0.427 215 K N 1.776 121.915 120.400 -0.434 0.000 2.562 215 K HA 0.353 4.674 4.320 0.001 0.000 0.267 215 K C -1.583 174.789 176.600 -0.380 0.000 0.938 215 K CA -0.686 55.427 56.287 -0.289 0.000 0.840 215 K CB 1.784 34.169 32.500 -0.191 0.000 1.390 215 K HN 0.297 nan 8.250 nan 0.000 0.428 216 K N 1.325 121.575 120.400 -0.251 0.000 2.371 216 K HA 0.604 4.925 4.320 0.001 0.000 0.251 216 K C -1.183 175.309 176.600 -0.181 0.000 0.934 216 K CA -1.073 55.061 56.287 -0.255 0.000 0.798 216 K CB 2.466 34.861 32.500 -0.175 0.000 1.204 216 K HN 0.115 nan 8.250 nan 0.000 0.427 217 V N 2.226 121.999 119.914 -0.235 0.000 2.448 217 V HA 0.258 4.378 4.120 0.001 0.000 0.295 217 V C -0.638 175.354 176.094 -0.170 0.000 1.025 217 V CA -0.768 61.419 62.300 -0.188 0.000 0.859 217 V CB 1.456 33.123 31.823 -0.260 0.000 0.988 217 V HN 0.730 nan 8.190 nan 0.000 0.431 218 E N 5.022 125.148 120.200 -0.124 0.000 2.155 218 E HA 0.549 4.900 4.350 0.001 0.000 0.264 218 E C -1.131 175.448 176.600 -0.034 0.000 0.886 218 E CA -0.465 55.903 56.400 -0.053 0.000 0.752 218 E CB 2.461 32.151 29.700 -0.017 0.000 1.133 218 E HN 0.553 nan 8.360 nan 0.000 0.414 219 I N 2.335 122.922 120.570 0.029 0.000 2.336 219 I HA 0.107 4.278 4.170 0.001 0.000 0.292 219 I C -0.131 176.073 176.117 0.145 0.000 0.991 219 I CA -0.634 60.714 61.300 0.080 0.000 1.227 219 I CB 1.089 39.173 38.000 0.139 0.000 1.366 219 I HN 0.410 nan 8.210 nan 0.000 0.466 220 D N 5.104 125.573 120.400 0.115 0.000 2.339 220 D HA 0.167 4.808 4.640 0.001 0.000 0.241 220 D C 1.231 177.584 176.300 0.089 0.000 1.183 220 D CA -0.204 53.864 54.000 0.113 0.000 0.859 220 D CB 1.659 42.504 40.800 0.075 0.000 1.067 220 D HN 0.682 nan 8.370 nan 0.000 0.484 221 G N 3.900 112.769 108.800 0.116 0.000 2.501 221 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 221 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 221 G C 1.289 176.101 174.900 -0.146 0.000 1.114 221 G CA 0.148 45.179 45.100 -0.116 0.000 0.757 221 G HN 0.487 nan 8.290 nan 0.000 0.559 222 N N -0.044 118.632 118.700 -0.039 0.000 2.409 222 N HA 0.025 4.765 4.740 0.001 0.000 0.179 222 N C 1.483 176.973 175.510 -0.034 0.000 1.032 222 N CA 0.530 53.555 53.050 -0.041 0.000 0.898 222 N CB 0.238 38.721 38.487 -0.006 0.000 0.971 222 N HN 0.228 nan 8.380 nan 0.000 0.441 223 L N -0.544 120.670 121.223 -0.014 0.000 2.803 223 L HA 0.348 4.689 4.340 0.001 0.000 0.246 223 L C 0.345 177.216 176.870 0.002 0.000 1.100 223 L CA 0.486 55.324 54.840 -0.004 0.000 0.919 223 L CB 0.416 42.480 42.059 0.008 0.000 1.285 223 L HN 0.047 nan 8.230 nan 0.000 0.522 224 E N 0.119 120.325 120.200 0.011 0.000 2.390 224 E HA 0.376 4.726 4.350 0.001 0.000 0.277 224 E C -1.418 175.208 176.600 0.043 0.000 0.939 224 E CA -0.481 55.920 56.400 0.001 0.000 0.769 224 E CB 2.083 31.816 29.700 0.055 0.000 1.251 224 E HN 0.208 nan 8.360 nan 0.000 0.450 225 H N 2.615 121.688 119.070 0.006 0.000 3.085 225 H HA 0.269 4.825 4.556 0.001 0.000 0.356 225 H C -1.079 174.306 175.328 0.094 0.000 1.178 225 H CA -0.900 55.154 56.048 0.010 0.000 1.214 225 H CB 0.556 30.264 29.762 -0.089 0.000 1.881 225 H HN 0.450 nan 8.280 nan 0.000 0.538 226 L N 2.808 124.187 121.223 0.260 0.000 2.513 226 L HA -0.007 4.333 4.340 0.001 0.000 0.272 226 L C 1.289 178.308 176.870 0.248 0.000 1.187 226 L CA 0.486 55.482 54.840 0.261 0.000 0.895 226 L CB 0.744 43.003 42.059 0.332 0.000 1.147 226 L HN 0.808 nan 8.230 nan 0.000 0.483 227 K N 1.673 122.174 120.400 0.168 0.000 2.387 227 K HA 0.127 4.447 4.320 0.001 0.000 0.197 227 K C 0.287 176.950 176.600 0.105 0.000 1.127 227 K CA 0.088 56.454 56.287 0.132 0.000 0.950 227 K CB 0.776 33.297 32.500 0.035 0.000 1.017 227 K HN 0.579 nan 8.250 nan 0.000 0.519 228 S N -0.576 115.199 115.700 0.125 0.000 2.643 228 S HA 0.434 4.904 4.470 0.001 0.000 0.266 228 S C -1.861 172.820 174.600 0.135 0.000 1.130 228 S CA -0.838 57.416 58.200 0.091 0.000 0.817 228 S CB 0.695 63.896 63.200 0.002 0.000 1.107 228 S HN 0.279 nan 8.310 nan 0.000 0.471 229 I N 0.023 120.639 120.570 0.076 0.000 3.074 229 I HA 0.966 5.136 4.170 0.001 0.000 0.310 229 I C -0.645 175.362 176.117 -0.183 0.000 1.153 229 I CA -0.678 60.619 61.300 -0.004 0.000 0.993 229 I CB 2.110 40.195 38.000 0.141 0.000 1.237 229 I HN 0.775 nan 8.210 nan 0.000 0.443 230 S N 1.490 116.983 115.700 -0.344 0.000 2.656 230 S HA 1.038 5.508 4.470 0.001 0.000 0.273 230 S C -0.410 173.621 174.600 -0.948 0.000 1.168 230 S CA -0.121 57.670 58.200 -0.681 0.000 0.817 230 S CB 1.499 64.402 63.200 -0.496 0.000 1.146 230 S HN 1.731 nan 8.310 nan 0.000 0.475 231 G N -0.382 107.473 108.800 -1.575 0.000 2.512 231 G HA2 0.506 4.466 3.960 0.001 0.000 0.181 231 G HA3 0.506 4.466 3.960 0.001 0.000 0.181 231 G C -1.194 173.198 174.900 -0.847 0.000 1.173 231 G CA 0.219 44.718 45.100 -1.001 0.000 0.988 231 G HN 1.160 nan 8.290 nan 0.000 0.485 232 T N -0.171 114.294 114.554 -0.148 0.000 2.932 232 T HA 0.673 5.024 4.350 0.001 0.000 0.318 232 T C -1.912 173.033 174.700 0.408 0.000 1.265 232 T CA -0.278 61.875 62.100 0.089 0.000 1.036 232 T CB 1.346 70.186 68.868 -0.047 0.000 1.209 232 T HN 1.335 nan 8.240 nan 0.000 0.484 233 Y N 0.129 120.606 120.300 0.295 0.000 2.562 233 Y HA 0.904 5.454 4.550 0.001 0.000 0.345 233 Y C -0.088 175.917 175.900 0.175 0.000 1.045 233 Y CA -0.511 57.730 58.100 0.236 0.000 1.028 233 Y CB 1.326 39.931 38.460 0.241 0.000 1.297 233 Y HN 1.000 nan 8.280 nan 0.000 0.463 234 G N 1.005 109.998 108.800 0.323 0.000 2.360 234 G HA2 0.055 4.016 3.960 0.001 0.000 0.276 234 G HA3 0.055 4.016 3.960 0.001 0.000 0.276 234 G C -1.958 173.083 174.900 0.236 0.000 1.256 234 G CA -1.141 44.090 45.100 0.218 0.000 0.890 234 G HN 0.875 nan 8.290 nan 0.000 0.486 235 N N -0.133 118.674 118.700 0.178 0.000 2.497 235 N HA 0.336 5.076 4.740 0.001 0.000 0.268 235 N C -1.570 174.092 175.510 0.254 0.000 1.171 235 N CA 0.182 53.344 53.050 0.187 0.000 0.948 235 N CB 0.784 39.336 38.487 0.108 0.000 1.069 235 N HN 0.501 nan 8.380 nan 0.000 0.460 236 Y N 3.224 123.596 120.300 0.121 0.000 2.331 236 Y HA 0.200 4.751 4.550 0.001 0.000 0.326 236 Y C -0.157 175.829 175.900 0.144 0.000 1.020 236 Y CA -0.740 57.411 58.100 0.084 0.000 1.136 236 Y CB 0.766 39.240 38.460 0.023 0.000 1.157 236 Y HN 0.676 nan 8.280 nan 0.000 0.444 237 K N 4.697 124.915 120.400 -0.305 0.000 3.213 237 K HA -0.257 4.063 4.320 0.001 0.000 0.266 237 K C 1.005 177.481 176.600 -0.207 0.000 0.911 237 K CA 1.237 57.383 56.287 -0.236 0.000 0.684 237 K CB -1.481 30.856 32.500 -0.270 0.000 1.402 237 K HN 1.324 nan 8.250 nan 0.000 0.465 238 G N -1.157 107.518 108.800 -0.209 0.000 2.199 238 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 238 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 238 G C 0.038 174.656 174.900 -0.470 0.000 0.982 238 G CA 0.263 45.136 45.100 -0.380 0.000 0.632 238 G HN 0.295 nan 8.290 nan 0.000 0.529 239 F N 0.863 120.895 119.950 0.136 0.000 2.458 239 F HA 0.614 5.142 4.527 0.001 0.000 0.330 239 F C 0.678 176.603 175.800 0.209 0.000 1.082 239 F CA -0.880 57.233 58.000 0.190 0.000 0.995 239 F CB 1.480 40.657 39.000 0.295 0.000 1.170 239 F HN -0.039 nan 8.300 nan 0.000 0.478 240 E N 2.920 123.348 120.200 0.379 0.000 2.044 240 E HA 0.460 4.811 4.350 0.001 0.000 0.282 240 E C -1.172 175.624 176.600 0.326 0.000 1.031 240 E CA -0.359 56.229 56.400 0.314 0.000 0.824 240 E CB 1.008 30.854 29.700 0.242 0.000 1.076 240 E HN 0.556 nan 8.360 nan 0.000 0.395 241 V N 0.702 120.824 119.914 0.347 0.000 3.181 241 V HA 0.488 4.609 4.120 0.001 0.000 0.308 241 V C -0.367 175.913 176.094 0.310 0.000 1.214 241 V CA -1.050 61.439 62.300 0.314 0.000 1.053 241 V CB 1.588 33.624 31.823 0.355 0.000 1.069 241 V HN 0.210 nan 8.190 nan 0.000 0.441 242 V N 2.343 122.426 119.914 0.282 0.000 2.485 242 V HA 0.241 4.361 4.120 0.001 0.000 0.287 242 V C 1.696 177.917 176.094 0.212 0.000 1.022 242 V CA 0.970 63.460 62.300 0.316 0.000 1.067 242 V CB 0.302 32.315 31.823 0.315 0.000 0.967 242 V HN 1.217 nan 8.190 nan 0.000 0.479 243 T N -0.059 114.618 114.554 0.205 0.000 3.023 243 T HA 0.168 4.518 4.350 0.001 0.000 0.249 243 T C 0.616 175.354 174.700 0.064 0.000 1.050 243 T CA 0.474 62.621 62.100 0.079 0.000 1.088 243 T CB 0.275 69.186 68.868 0.073 0.000 0.946 243 T HN 0.774 nan 8.240 nan 0.000 0.480 244 S N 0.244 116.005 115.700 0.101 0.000 2.541 244 S HA 0.764 5.234 4.470 0.001 0.000 0.271 244 S C -1.457 173.176 174.600 0.055 0.000 1.133 244 S CA -1.052 57.185 58.200 0.062 0.000 0.876 244 S CB 1.859 65.050 63.200 -0.015 0.000 1.105 244 S HN 0.294 nan 8.310 nan 0.000 0.470 245 L N 1.525 122.784 121.223 0.060 0.000 2.422 245 L HA 0.721 5.061 4.340 0.001 0.000 0.264 245 L C -0.595 176.195 176.870 -0.132 0.000 0.984 245 L CA -0.535 54.259 54.840 -0.077 0.000 0.819 245 L CB 2.616 44.643 42.059 -0.054 0.000 1.330 245 L HN 0.805 nan 8.230 nan 0.000 0.410 246 S N 1.192 116.685 115.700 -0.345 0.000 2.536 246 S HA 0.716 5.186 4.470 0.001 0.000 0.298 246 S C -1.072 173.249 174.600 -0.465 0.000 1.083 246 S CA -0.481 57.568 58.200 -0.253 0.000 0.995 246 S CB 1.503 64.593 63.200 -0.182 0.000 1.058 246 S HN 0.257 nan 8.310 nan 0.000 0.488 247 F N 1.775 121.878 119.950 0.255 0.000 2.402 247 F HA 0.523 5.050 4.527 0.001 0.000 0.355 247 F C -0.048 175.892 175.800 0.235 0.000 1.123 247 F CA -0.687 57.487 58.000 0.289 0.000 1.021 247 F CB 0.629 39.846 39.000 0.362 0.000 1.160 247 F HN 0.298 nan 8.300 nan 0.000 0.451 248 I N 3.504 124.228 120.570 0.256 0.000 2.321 248 I HA 0.372 4.543 4.170 0.001 0.000 0.291 248 I C 0.354 176.550 176.117 0.132 0.000 0.998 248 I CA -0.390 60.988 61.300 0.129 0.000 1.227 248 I CB 1.399 39.410 38.000 0.018 0.000 1.368 248 I HN 0.636 nan 8.210 nan 0.000 0.466 249 T N 0.649 115.253 114.554 0.084 0.000 2.870 249 T HA 0.247 4.597 4.350 0.001 0.000 0.277 249 T C 0.849 175.464 174.700 -0.141 0.000 1.000 249 T CA -0.714 61.375 62.100 -0.018 0.000 0.982 249 T CB 0.994 69.890 68.868 0.047 0.000 1.249 249 T HN 0.696 nan 8.240 nan 0.000 0.589 250 N N -0.505 118.003 118.700 -0.320 0.000 2.453 250 N HA -0.060 4.680 4.740 0.001 0.000 0.183 250 N C 1.241 176.660 175.510 -0.152 0.000 1.041 250 N CA 0.526 53.417 53.050 -0.266 0.000 0.900 250 N CB -0.166 38.094 38.487 -0.379 0.000 0.961 250 N HN 0.277 nan 8.380 nan 0.000 0.443 251 V N -1.537 118.304 119.914 -0.123 0.000 3.379 251 V HA 0.191 4.311 4.120 0.001 0.000 0.249 251 V C 0.755 176.791 176.094 -0.097 0.000 1.184 251 V CA 0.991 63.241 62.300 -0.084 0.000 1.106 251 V CB 0.726 32.522 31.823 -0.044 0.000 0.826 251 V HN 0.571 nan 8.190 nan 0.000 0.465 252 T N -1.055 113.427 114.554 -0.120 0.000 2.663 252 T HA 0.267 4.617 4.350 0.001 0.000 0.305 252 T C -1.912 172.660 174.700 -0.213 0.000 1.660 252 T CA -0.650 61.338 62.100 -0.188 0.000 0.976 252 T CB 1.625 70.336 68.868 -0.261 0.000 1.705 252 T HN 0.084 nan 8.240 nan 0.000 0.494 253 K N 1.626 121.884 120.400 -0.236 0.000 2.293 253 K HA 0.430 4.750 4.320 0.001 0.000 0.267 253 K C -0.785 175.672 176.600 -0.239 0.000 1.010 253 K CA -0.639 55.550 56.287 -0.162 0.000 0.875 253 K CB 0.350 32.773 32.500 -0.128 0.000 1.106 253 K HN 0.571 nan 8.250 nan 0.000 0.450 254 H N 2.797 121.932 119.070 0.108 0.000 2.594 254 H HA 0.408 4.964 4.556 0.001 0.000 0.304 254 H C 0.543 175.930 175.328 0.099 0.000 1.068 254 H CA 0.304 56.446 56.048 0.156 0.000 1.308 254 H CB 1.449 31.408 29.762 0.328 0.000 1.409 254 H HN 0.990 nan 8.280 nan 0.000 0.460 255 G N 4.088 112.781 108.800 -0.179 0.000 2.315 255 G HA2 -0.091 3.869 3.960 0.001 0.000 0.296 255 G HA3 -0.091 3.869 3.960 0.001 0.000 0.296 255 G C -2.789 171.874 174.900 -0.394 0.000 1.289 255 G CA -1.124 43.617 45.100 -0.597 0.000 0.996 255 G HN 0.471 nan 8.290 nan 0.000 0.487 256 P HA 0.694 nan 4.420 nan 0.000 0.281 256 P C -1.117 175.919 177.300 -0.440 0.000 1.249 256 P CA -0.267 62.643 63.100 -0.316 0.000 0.810 256 P CB 0.713 32.303 31.700 -0.184 0.000 1.008 257 F N 0.204 120.174 119.950 0.033 0.000 2.470 257 F HA 0.587 5.114 4.527 0.000 0.000 0.329 257 F C 1.465 177.276 175.800 0.019 0.000 1.072 257 F CA 0.539 58.566 58.000 0.045 0.000 0.989 257 F CB 1.346 40.408 39.000 0.103 0.000 1.193 257 F HN 0.749 nan 8.300 nan 0.000 0.481 258 G N 1.647 110.561 108.800 0.189 0.000 2.645 258 G HA2 -0.221 3.739 3.960 0.001 0.000 0.239 258 G HA3 -0.221 3.739 3.960 0.001 0.000 0.239 258 G C -1.174 173.743 174.900 0.029 0.000 1.331 258 G CA -0.722 44.424 45.100 0.077 0.000 0.890 258 G HN 0.697 nan 8.290 nan 0.000 0.572 259 I N 0.938 121.512 120.570 0.005 0.000 2.433 259 I HA 0.586 4.756 4.170 0.001 0.000 0.292 259 I C 0.848 176.960 176.117 -0.009 0.000 1.001 259 I CA -0.606 60.691 61.300 -0.005 0.000 1.119 259 I CB 2.006 40.009 38.000 0.005 0.000 1.289 259 I HN 0.985 nan 8.210 nan 0.000 0.438 260 A N 5.090 127.892 122.820 -0.029 0.000 2.473 260 A HA 0.486 4.806 4.320 0.001 0.000 0.282 260 A C 0.172 177.740 177.584 -0.027 0.000 1.163 260 A CA 0.080 52.092 52.037 -0.042 0.000 0.827 260 A CB -0.463 18.494 19.000 -0.072 0.000 1.098 260 A HN 0.746 nan 8.150 nan 0.000 0.515 261 S N 1.743 117.435 115.700 -0.013 0.000 2.541 261 S HA 0.897 5.367 4.470 0.001 0.000 0.271 261 S C 0.279 174.867 174.600 -0.020 0.000 1.133 261 S CA 0.186 58.382 58.200 -0.006 0.000 0.876 261 S CB 1.377 64.592 63.200 0.025 0.000 1.105 261 S HN 2.555 nan 8.310 nan 0.000 0.470 262 G N 1.477 110.255 108.800 -0.037 0.000 2.545 262 G HA2 -0.075 3.885 3.960 0.001 0.000 0.240 262 G HA3 -0.075 3.885 3.960 0.001 0.000 0.240 262 G C -0.332 174.473 174.900 -0.158 0.000 1.172 262 G CA -0.170 44.884 45.100 -0.077 0.000 0.949 262 G HN 1.479 nan 8.290 nan 0.000 0.574 263 T N 1.708 116.052 114.554 -0.350 0.000 2.749 263 T HA 0.636 4.986 4.350 0.001 0.000 0.287 263 T C 0.642 175.139 174.700 -0.337 0.000 0.970 263 T CA 0.543 62.404 62.100 -0.398 0.000 0.980 263 T CB 1.234 69.721 68.868 -0.635 0.000 0.924 263 T HN 1.430 nan 8.240 nan 0.000 0.456 264 S N 3.027 118.641 115.700 -0.143 0.000 2.632 264 S HA 0.809 5.279 4.470 0.001 0.000 0.271 264 S C -0.451 174.161 174.600 0.019 0.000 1.260 264 S CA -0.812 57.319 58.200 -0.115 0.000 1.010 264 S CB 0.250 63.362 63.200 -0.148 0.000 0.965 264 S HN 0.660 nan 8.310 nan 0.000 0.534 265 F N -0.986 118.882 119.950 -0.138 0.000 2.613 265 F HA 0.884 5.411 4.527 0.000 0.000 0.310 265 F C -0.536 175.045 175.800 -0.364 0.000 1.085 265 F CA -0.625 57.233 58.000 -0.237 0.000 0.945 265 F CB 1.351 40.098 39.000 -0.422 0.000 1.298 265 F HN 0.930 nan 8.300 nan 0.000 0.455 266 S N 1.522 117.100 115.700 -0.203 0.000 2.636 266 S HA 0.807 5.277 4.470 0.001 0.000 0.268 266 S C -2.084 172.459 174.600 -0.095 0.000 1.159 266 S CA -0.735 57.306 58.200 -0.265 0.000 0.815 266 S CB 1.802 64.875 63.200 -0.212 0.000 1.130 266 S HN 1.330 nan 8.310 nan 0.000 0.471 267 I N 1.486 121.993 120.570 -0.106 0.000 2.529 267 I HA 0.524 4.694 4.170 0.001 0.000 0.284 267 I C -2.819 173.217 176.117 -0.135 0.000 1.088 267 I CA -2.020 59.253 61.300 -0.045 0.000 1.062 267 I CB 2.224 40.184 38.000 -0.065 0.000 1.218 267 I HN 0.531 nan 8.210 nan 0.000 0.442 268 P HA 0.322 nan 4.420 nan 0.000 0.268 268 P C -0.833 176.330 177.300 -0.228 0.000 1.541 268 P CA 0.073 63.047 63.100 -0.210 0.000 1.093 268 P CB -0.350 31.152 31.700 -0.331 0.000 1.551 269 I N -0.494 119.962 120.570 -0.190 0.000 2.740 269 I HA 0.680 4.850 4.170 0.001 0.000 0.303 269 I C -0.345 175.716 176.117 -0.093 0.000 1.044 269 I CA -1.122 60.091 61.300 -0.145 0.000 1.064 269 I CB 2.696 40.596 38.000 -0.167 0.000 1.249 269 I HN -0.042 nan 8.210 nan 0.000 0.433 270 E N 2.449 122.615 120.200 -0.057 0.000 2.393 270 E HA 0.451 4.801 4.350 0.001 0.000 0.273 270 E C 0.202 176.808 176.600 0.009 0.000 0.918 270 E CA -0.350 56.029 56.400 -0.035 0.000 0.773 270 E CB 1.922 31.581 29.700 -0.069 0.000 1.275 270 E HN 1.067 nan 8.360 nan 0.000 0.451 271 G N 1.284 110.097 108.800 0.022 0.000 2.143 271 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 271 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 271 G C 0.085 175.007 174.900 0.037 0.000 0.991 271 G CA 0.692 45.805 45.100 0.021 0.000 0.689 271 G HN 0.628 nan 8.290 nan 0.000 0.522 272 S N -1.098 114.644 115.700 0.070 0.000 2.537 272 S HA 0.824 5.294 4.470 0.001 0.000 0.301 272 S C -0.634 174.028 174.600 0.103 0.000 1.092 272 S CA -0.911 57.340 58.200 0.084 0.000 1.048 272 S CB 2.785 66.049 63.200 0.107 0.000 1.053 272 S HN 1.387 nan 8.310 nan 0.000 0.501 273 L N 2.980 124.245 121.223 0.071 0.000 2.349 273 L HA 0.574 4.914 4.340 0.001 0.000 0.278 273 L C -0.906 176.020 176.870 0.092 0.000 0.996 273 L CA -0.692 54.202 54.840 0.089 0.000 0.825 273 L CB 1.651 43.705 42.059 -0.007 0.000 1.243 273 L HN 0.660 nan 8.230 nan 0.000 0.412 274 V N 4.524 124.505 119.914 0.112 0.000 2.485 274 V HA 0.138 4.259 4.120 0.001 0.000 0.287 274 V C 1.231 177.338 176.094 0.022 0.000 1.022 274 V CA 0.958 63.274 62.300 0.028 0.000 1.067 274 V CB 0.580 32.402 31.823 -0.002 0.000 0.967 274 V HN 0.975 nan 8.190 nan 0.000 0.479 275 T N 0.809 115.344 114.554 -0.032 0.000 3.084 275 T HA 0.572 4.923 4.350 0.001 0.000 0.270 275 T C 0.465 175.088 174.700 -0.129 0.000 1.008 275 T CA 0.270 62.359 62.100 -0.018 0.000 0.900 275 T CB 0.501 69.362 68.868 -0.011 0.000 1.084 275 T HN 1.073 nan 8.240 nan 0.000 0.538 276 G N 0.207 108.830 108.800 -0.295 0.000 2.349 276 G HA2 0.530 4.490 3.960 0.001 0.000 0.294 276 G HA3 0.530 4.490 3.960 0.001 0.000 0.294 276 G C -2.304 172.129 174.900 -0.780 0.000 1.380 276 G CA -0.939 43.815 45.100 -0.576 0.000 0.811 276 G HN 0.142 nan 8.290 nan 0.000 0.519 277 F N 0.589 120.088 119.950 -0.752 0.000 2.626 277 F HA 0.749 5.277 4.527 0.001 0.000 0.311 277 F C 0.082 175.746 175.800 -0.227 0.000 1.088 277 F CA -0.602 57.159 58.000 -0.398 0.000 0.949 277 F CB 2.765 41.624 39.000 -0.235 0.000 1.322 277 F HN 0.798 nan 8.300 nan 0.000 0.461 278 H N -0.392 118.553 119.070 -0.208 0.000 3.037 278 H HA 0.885 5.441 4.556 0.001 0.000 0.355 278 H C -0.613 174.192 175.328 -0.872 0.000 1.263 278 H CA -1.047 54.656 56.048 -0.576 0.000 1.129 278 H CB 1.582 31.082 29.762 -0.435 0.000 1.861 278 H HN 0.941 nan 8.280 nan 0.000 0.546 279 G N 0.754 108.756 108.800 -1.331 0.000 2.404 279 G HA2 0.315 4.275 3.960 0.001 0.000 0.253 279 G HA3 0.315 4.275 3.960 0.001 0.000 0.253 279 G C -1.883 172.552 174.900 -0.775 0.000 1.253 279 G CA -0.963 43.600 45.100 -0.894 0.000 0.917 279 G HN 0.653 nan 8.290 nan 0.000 0.480 280 K N -0.434 119.876 120.400 -0.150 0.000 2.502 280 K HA 0.763 5.083 4.320 0.001 0.000 0.257 280 K C -0.604 176.204 176.600 0.347 0.000 0.938 280 K CA -0.388 55.973 56.287 0.122 0.000 0.819 280 K CB 2.365 34.886 32.500 0.037 0.000 1.333 280 K HN 1.056 nan 8.250 nan 0.000 0.434 281 S N -0.454 115.447 115.700 0.335 0.000 2.671 281 S HA 0.882 5.352 4.470 0.001 0.000 0.277 281 S C -0.290 174.402 174.600 0.153 0.000 1.165 281 S CA -0.194 58.165 58.200 0.265 0.000 0.822 281 S CB 2.047 65.429 63.200 0.303 0.000 1.150 281 S HN 0.784 nan 8.310 nan 0.000 0.479 282 G N -0.361 108.489 108.800 0.083 0.000 3.453 282 G HA2 0.337 4.298 3.960 0.001 0.000 0.165 282 G HA3 0.337 4.298 3.960 0.001 0.000 0.165 282 G C -0.139 174.760 174.900 -0.001 0.000 1.220 282 G CA -0.130 44.984 45.100 0.023 0.000 1.305 282 G HN 0.539 nan 8.290 nan 0.000 0.695 283 Y N 0.737 120.767 120.300 -0.451 0.000 2.151 283 Y HA 0.087 4.637 4.550 0.001 0.000 0.284 283 Y C 1.194 176.618 175.900 -0.793 0.000 1.166 283 Y CA 0.790 58.426 58.100 -0.773 0.000 1.163 283 Y CB -0.536 37.180 38.460 -1.241 0.000 0.974 283 Y HN 0.297 nan 8.280 nan 0.000 0.511 284 Y N -2.815 117.568 120.300 0.139 0.000 2.773 284 Y HA 0.420 4.971 4.550 0.001 0.000 0.323 284 Y C -0.270 175.704 175.900 0.123 0.000 1.183 284 Y CA -1.672 56.498 58.100 0.117 0.000 1.144 284 Y CB 0.720 39.276 38.460 0.159 0.000 1.340 284 Y HN -0.443 nan 8.280 nan 0.000 0.531 285 L N 2.259 123.668 121.223 0.309 0.000 2.385 285 L HA 0.112 4.453 4.340 0.001 0.000 0.285 285 L C -0.517 176.519 176.870 0.276 0.000 1.125 285 L CA 0.296 55.299 54.840 0.272 0.000 0.890 285 L CB 0.178 42.387 42.059 0.251 0.000 1.251 285 L HN 0.845 nan 8.230 nan 0.000 0.445 286 D N 1.133 121.685 120.400 0.252 0.000 2.097 286 D HA -0.098 4.542 4.640 0.001 0.000 0.195 286 D C 0.398 176.790 176.300 0.153 0.000 0.989 286 D CA 1.257 55.381 54.000 0.207 0.000 0.827 286 D CB 0.294 41.189 40.800 0.159 0.000 0.966 286 D HN 0.581 nan 8.370 nan 0.000 0.456 287 S N -1.147 114.644 115.700 0.152 0.000 2.550 287 S HA 0.608 5.079 4.470 0.001 0.000 0.270 287 S C -1.094 173.584 174.600 0.130 0.000 1.145 287 S CA -1.059 57.178 58.200 0.061 0.000 0.852 287 S CB 1.917 65.072 63.200 -0.075 0.000 1.119 287 S HN 0.123 nan 8.310 nan 0.000 0.465 288 I N 0.614 121.240 120.570 0.094 0.000 2.752 288 I HA 0.739 4.910 4.170 0.001 0.000 0.295 288 I C -0.424 175.709 176.117 0.027 0.000 1.219 288 I CA -0.299 61.103 61.300 0.170 0.000 1.030 288 I CB 1.993 40.261 38.000 0.446 0.000 1.259 288 I HN 1.096 nan 8.210 nan 0.000 0.423 289 G N 6.502 115.127 108.800 -0.291 0.000 2.680 289 G HA2 0.707 4.667 3.960 0.001 0.000 0.290 289 G HA3 0.707 4.667 3.960 0.001 0.000 0.290 289 G C -1.437 173.147 174.900 -0.527 0.000 1.355 289 G CA -0.747 44.005 45.100 -0.578 0.000 0.903 289 G HN 0.747 nan 8.290 nan 0.000 0.474 290 I N -2.160 118.223 120.570 -0.312 0.000 2.693 290 I HA 0.724 4.894 4.170 0.001 0.000 0.303 290 I C -1.380 174.548 176.117 -0.315 0.000 1.025 290 I CA -1.361 59.718 61.300 -0.368 0.000 1.086 290 I CB 2.197 40.097 38.000 -0.167 0.000 1.268 290 I HN 0.433 nan 8.210 nan 0.000 0.440 291 Y N 3.271 123.479 120.300 -0.154 0.000 2.420 291 Y HA 0.746 5.297 4.550 0.001 0.000 0.334 291 Y C -0.035 175.813 175.900 -0.088 0.000 1.094 291 Y CA -0.797 57.242 58.100 -0.103 0.000 1.126 291 Y CB 2.197 40.554 38.460 -0.172 0.000 1.217 291 Y HN 0.388 nan 8.280 nan 0.000 0.462 292 V N 2.936 122.948 119.914 0.163 0.000 3.012 292 V HA 0.451 4.572 4.120 0.001 0.000 0.307 292 V C -1.392 174.758 176.094 0.093 0.000 1.166 292 V CA -0.996 61.383 62.300 0.132 0.000 0.974 292 V CB 2.409 34.378 31.823 0.243 0.000 1.040 292 V HN 0.775 nan 8.190 nan 0.000 0.428 293 K N 5.438 125.874 120.400 0.060 0.000 2.371 293 K HA 0.716 5.036 4.320 0.001 0.000 0.251 293 K C -3.005 173.606 176.600 0.018 0.000 0.934 293 K CA -2.055 54.246 56.287 0.022 0.000 0.798 293 K CB 2.629 35.120 32.500 -0.015 0.000 1.204 293 K HN 0.341 nan 8.250 nan 0.000 0.427 294 P HA 0.046 nan 4.420 nan 0.000 0.267 294 P C -0.929 176.341 177.300 -0.051 0.000 1.209 294 P CA -0.069 63.025 63.100 -0.011 0.000 0.763 294 P CB 0.441 32.130 31.700 -0.019 0.000 0.816 295 R N 2.973 123.431 120.500 -0.070 0.000 2.643 295 R HA 0.172 4.512 4.340 0.001 0.000 0.270 295 R C 0.233 176.469 176.300 -0.106 0.000 1.061 295 R CA -0.106 55.921 56.100 -0.121 0.000 1.107 295 R CB 0.250 30.450 30.300 -0.167 0.000 0.999 295 R HN 0.527 nan 8.270 nan 0.000 0.460 296 D N 0.581 120.911 120.400 -0.117 0.000 2.163 296 D HA 0.275 4.915 4.640 0.001 0.000 0.248 296 D C 0.166 176.407 176.300 -0.099 0.000 1.035 296 D CA -0.584 53.356 54.000 -0.100 0.000 0.872 296 D CB 1.625 42.371 40.800 -0.090 0.000 1.183 296 D HN 0.403 nan 8.370 nan 0.000 0.445 297 V N 1.107 120.966 119.914 -0.092 0.000 2.356 297 V HA 0.371 4.491 4.120 0.001 0.000 0.258 297 V C 0.270 176.320 176.094 -0.074 0.000 1.065 297 V CA 0.439 62.689 62.300 -0.084 0.000 0.935 297 V CB -0.293 31.477 31.823 -0.088 0.000 1.061 297 V HN 0.562 nan 8.190 nan 0.000 0.484 298 E N 3.034 123.191 120.200 -0.070 0.000 3.797 298 E HA 0.160 4.511 4.350 0.001 0.000 0.349 298 E C -0.429 176.129 176.600 -0.069 0.000 1.177 298 E CA 0.327 56.692 56.400 -0.059 0.000 1.289 298 E CB 0.074 29.742 29.700 -0.052 0.000 1.033 298 E HN 1.158 nan 8.360 nan 0.000 0.488 299 G N 0.774 109.535 108.800 -0.066 0.000 2.471 299 G HA2 0.674 4.635 3.960 0.001 0.000 0.332 299 G HA3 0.674 4.635 3.960 0.001 0.000 0.332 299 G C -0.696 174.172 174.900 -0.054 0.000 1.176 299 G CA -0.261 44.795 45.100 -0.073 0.000 0.949 299 G HN 0.182 nan 8.290 nan 0.000 0.488 300 S N -0.617 115.046 115.700 -0.061 0.000 2.482 300 S HA 0.519 4.989 4.470 0.001 0.000 0.303 300 S C -0.261 174.364 174.600 0.041 0.000 1.091 300 S CA -0.318 57.873 58.200 -0.015 0.000 1.057 300 S CB 1.319 64.470 63.200 -0.081 0.000 1.031 300 S HN 0.438 nan 8.310 nan 0.000 0.485 301 I N 2.138 122.758 120.570 0.084 0.000 2.396 301 I HA 0.331 4.501 4.170 0.001 0.000 0.292 301 I C 0.367 176.578 176.117 0.155 0.000 0.999 301 I CA -0.186 61.167 61.300 0.088 0.000 1.310 301 I CB 1.637 39.673 38.000 0.060 0.000 1.404 301 I HN 0.468 nan 8.210 nan 0.000 0.496 302 S N 7.152 122.912 115.700 0.101 0.000 2.437 302 S HA 0.627 5.097 4.470 0.001 0.000 0.305 302 S C -0.600 173.965 174.600 -0.058 0.000 1.109 302 S CA -0.684 57.514 58.200 -0.003 0.000 1.099 302 S CB 0.348 63.489 63.200 -0.098 0.000 1.004 302 S HN 0.374 nan 8.310 nan 0.000 0.475 303 I N 4.088 124.622 120.570 -0.060 0.000 2.474 303 I HA 0.659 4.829 4.170 0.001 0.000 0.294 303 I C 0.939 176.807 176.117 -0.414 0.000 1.005 303 I CA -0.463 60.759 61.300 -0.129 0.000 1.113 303 I CB 0.812 38.836 38.000 0.039 0.000 1.289 303 I HN 0.970 nan 8.210 nan 0.000 0.436 304 G N 6.997 115.326 108.800 -0.785 0.000 2.615 304 G HA2 -0.114 3.847 3.960 0.001 0.000 0.218 304 G HA3 -0.114 3.847 3.960 0.001 0.000 0.218 304 G C -3.000 171.504 174.900 -0.660 0.000 1.339 304 G CA -0.795 43.497 45.100 -1.345 0.000 0.884 304 G HN 0.544 nan 8.290 nan 0.000 0.559 305 P HA 0.447 nan 4.420 nan 0.000 0.278 305 P C -0.474 176.293 177.300 -0.890 0.000 1.258 305 P CA -0.413 62.219 63.100 -0.781 0.000 0.811 305 P CB 0.647 32.029 31.700 -0.530 0.000 1.063 306 W N 0.095 121.069 121.300 -0.543 0.000 2.512 306 W HA 0.536 5.196 4.660 0.000 0.000 0.335 306 W C 0.675 176.727 176.519 -0.778 0.000 1.088 306 W CA 0.412 57.317 57.345 -0.734 0.000 1.236 306 W CB 1.728 30.474 29.460 -1.191 0.000 1.307 306 W HN 0.842 nan 8.180 nan 0.000 0.567 307 G N 0.533 108.840 108.800 -0.821 0.000 2.270 307 G HA2 0.175 4.135 3.960 0.001 0.000 0.268 307 G HA3 0.175 4.135 3.960 0.001 0.000 0.268 307 G C -0.297 174.314 174.900 -0.482 0.000 1.312 307 G CA -0.559 44.013 45.100 -0.879 0.000 1.050 307 G HN 0.728 nan 8.290 nan 0.000 0.474 308 G N -0.902 107.803 108.800 -0.157 0.000 2.684 308 G HA2 0.545 4.505 3.960 0.001 0.000 0.255 308 G HA3 0.545 4.505 3.960 0.001 0.000 0.255 308 G C 1.204 176.092 174.900 -0.021 0.000 1.219 308 G CA 1.231 46.330 45.100 -0.001 0.000 0.901 308 G HN 1.985 nan 8.290 nan 0.000 0.548 309 S N -0.644 115.069 115.700 0.023 0.000 2.578 309 S HA 0.383 4.853 4.470 0.001 0.000 0.231 309 S C 1.052 175.675 174.600 0.039 0.000 0.994 309 S CA 0.262 58.466 58.200 0.006 0.000 0.956 309 S CB 0.189 63.387 63.200 -0.003 0.000 0.870 309 S HN 0.907 nan 8.310 nan 0.000 0.494 310 G N 0.304 109.153 108.800 0.081 0.000 2.535 310 G HA2 0.598 4.558 3.960 0.001 0.000 0.282 310 G HA3 0.598 4.558 3.960 0.001 0.000 0.282 310 G C 0.484 175.450 174.900 0.110 0.000 1.350 310 G CA -0.176 44.986 45.100 0.104 0.000 1.039 310 G HN 1.414 nan 8.290 nan 0.000 0.509 311 G N -1.201 107.674 108.800 0.125 0.000 2.712 311 G HA2 -0.013 3.947 3.960 0.001 0.000 0.686 311 G HA3 -0.013 3.947 3.960 0.001 0.000 0.686 311 G C -0.843 174.130 174.900 0.122 0.000 1.321 311 G CA -0.222 44.961 45.100 0.138 0.000 0.813 311 G HN 0.693 nan 8.290 nan 0.000 0.599 312 D N 1.884 122.374 120.400 0.149 0.000 2.255 312 D HA 0.493 5.133 4.640 0.001 0.000 0.249 312 D C -1.992 174.414 176.300 0.176 0.000 1.078 312 D CA -0.734 53.351 54.000 0.142 0.000 0.896 312 D CB 1.272 42.158 40.800 0.145 0.000 1.194 312 D HN 0.231 nan 8.370 nan 0.000 0.429 313 P HA 0.135 nan 4.420 nan 0.000 0.271 313 P C -0.460 176.903 177.300 0.105 0.000 1.216 313 P CA -0.371 62.737 63.100 0.014 0.000 0.776 313 P CB 0.372 32.071 31.700 -0.001 0.000 0.881 314 W N 0.799 122.077 121.300 -0.037 0.000 3.083 314 W HA 0.679 5.339 4.660 0.001 0.000 0.333 314 W C -1.422 175.022 176.519 -0.125 0.000 1.217 314 W CA -1.169 56.091 57.345 -0.142 0.000 1.170 314 W CB 1.135 30.363 29.460 -0.387 0.000 1.437 314 W HN 0.494 nan 8.180 nan 0.000 0.557 315 S N 1.095 116.944 115.700 0.249 0.000 2.570 315 S HA 0.694 5.164 4.470 0.001 0.000 0.270 315 S C -2.275 172.649 174.600 0.540 0.000 1.149 315 S CA -0.662 57.742 58.200 0.339 0.000 0.837 315 S CB 2.809 66.224 63.200 0.358 0.000 1.124 315 S HN 0.834 nan 8.310 nan 0.000 0.465 316 Y N 0.901 121.479 120.300 0.462 0.000 2.362 316 Y HA 0.586 5.137 4.550 0.000 0.000 0.326 316 Y C -1.236 174.838 175.900 0.290 0.000 1.083 316 Y CA -0.174 58.151 58.100 0.375 0.000 1.073 316 Y CB 2.051 40.763 38.460 0.419 0.000 1.211 316 Y HN 0.862 nan 8.280 nan 0.000 0.433 317 T N 5.861 120.226 114.554 -0.316 0.000 2.792 317 T HA 0.686 5.037 4.350 0.001 0.000 0.280 317 T C -0.269 174.064 174.700 -0.612 0.000 0.990 317 T CA -0.372 61.540 62.100 -0.314 0.000 0.960 317 T CB 1.084 69.803 68.868 -0.248 0.000 0.939 317 T HN 0.862 nan 8.240 nan 0.000 0.439 318 A N 2.823 125.402 122.820 -0.402 0.000 2.540 318 A HA 0.147 4.467 4.320 0.001 0.000 0.239 318 A C 1.533 178.973 177.584 -0.240 0.000 1.061 318 A CA -0.192 51.668 52.037 -0.296 0.000 0.758 318 A CB -0.203 18.732 19.000 -0.108 0.000 0.991 318 A HN 0.928 nan 8.150 nan 0.000 0.502 319 N N 1.003 119.578 118.700 -0.207 0.000 2.188 319 N HA -0.116 4.624 4.740 0.001 0.000 0.184 319 N C 1.138 176.562 175.510 -0.143 0.000 1.018 319 N CA 2.246 55.205 53.050 -0.151 0.000 0.858 319 N CB 0.152 38.563 38.487 -0.127 0.000 0.989 319 N HN 0.857 nan 8.380 nan 0.000 0.426 320 E N -2.219 117.861 120.200 -0.201 0.000 3.190 320 E HA 0.373 4.723 4.350 0.001 0.000 0.249 320 E C -0.526 175.720 176.600 -0.589 0.000 1.067 320 E CA -0.126 56.096 56.400 -0.297 0.000 0.919 320 E CB 0.375 29.926 29.700 -0.248 0.000 3.128 320 E HN 0.111 nan 8.360 nan 0.000 0.585 321 G N 1.173 109.335 108.800 -1.064 0.000 2.590 321 G HA2 0.538 4.499 3.960 0.001 0.000 0.310 321 G HA3 0.538 4.499 3.960 0.001 0.000 0.310 321 G C -0.797 173.638 174.900 -0.775 0.000 1.347 321 G CA -0.645 43.466 45.100 -1.647 0.000 0.963 321 G HN 0.278 nan 8.290 nan 0.000 0.494 322 I N 1.729 122.117 120.570 -0.303 0.000 2.598 322 I HA -0.005 4.165 4.170 0.001 0.000 0.284 322 I C 1.195 177.335 176.117 0.037 0.000 1.140 322 I CA 0.244 61.560 61.300 0.025 0.000 1.420 322 I CB 1.037 39.196 38.000 0.266 0.000 1.387 322 I HN 0.716 nan 8.210 nan 0.000 0.553 323 N N 3.995 122.711 118.700 0.027 0.000 2.445 323 N HA 0.085 4.825 4.740 0.001 0.000 0.204 323 N C 0.049 175.549 175.510 -0.016 0.000 1.098 323 N CA -0.041 53.025 53.050 0.026 0.000 0.859 323 N CB 0.894 39.368 38.487 -0.022 0.000 1.249 323 N HN 0.669 nan 8.380 nan 0.000 0.462 324 Q N 1.050 120.821 119.800 -0.048 0.000 2.327 324 Q HA 0.392 4.733 4.340 0.001 0.000 0.265 324 Q C -2.067 173.813 176.000 -0.200 0.000 0.993 324 Q CA -0.475 55.246 55.803 -0.136 0.000 0.885 324 Q CB 1.784 30.445 28.738 -0.129 0.000 1.379 324 Q HN 0.110 nan 8.270 nan 0.000 0.408 325 I N 4.398 124.764 120.570 -0.340 0.000 2.418 325 I HA 0.416 4.586 4.170 0.001 0.000 0.287 325 I C -0.823 174.967 176.117 -0.544 0.000 1.008 325 I CA -0.889 60.092 61.300 -0.531 0.000 1.104 325 I CB 1.765 39.313 38.000 -0.753 0.000 1.264 325 I HN 0.548 nan 8.210 nan 0.000 0.438 326 I N 7.396 127.627 120.570 -0.565 0.000 2.330 326 I HA 0.336 4.506 4.170 0.001 0.000 0.289 326 I C -0.539 175.291 176.117 -0.478 0.000 1.001 326 I CA -0.019 60.996 61.300 -0.475 0.000 1.193 326 I CB 1.040 38.823 38.000 -0.362 0.000 1.345 326 I HN 0.352 nan 8.210 nan 0.000 0.461 327 I N 7.208 127.482 120.570 -0.495 0.000 2.382 327 I HA 0.278 4.449 4.170 0.001 0.000 0.285 327 I C -0.834 175.079 176.117 -0.340 0.000 1.007 327 I CA -0.493 60.575 61.300 -0.386 0.000 1.142 327 I CB 0.516 38.222 38.000 -0.490 0.000 1.289 327 I HN 0.279 nan 8.210 nan 0.000 0.453 328 Y N 5.035 125.194 120.300 -0.235 0.000 2.393 328 Y HA 0.650 5.200 4.550 0.001 0.000 0.338 328 Y C 0.626 176.453 175.900 -0.121 0.000 1.029 328 Y CA -0.119 57.881 58.100 -0.167 0.000 1.239 328 Y CB 1.056 39.422 38.460 -0.156 0.000 1.170 328 Y HN 0.660 nan 8.280 nan 0.000 0.515 329 A N 2.052 124.886 122.820 0.023 0.000 2.498 329 A HA 0.881 5.202 4.320 0.001 0.000 0.298 329 A C -0.025 177.568 177.584 0.015 0.000 1.075 329 A CA 0.083 52.133 52.037 0.021 0.000 0.714 329 A CB 1.416 20.461 19.000 0.074 0.000 1.299 329 A HN 0.807 nan 8.150 nan 0.000 0.407 330 G N -0.463 108.326 108.800 -0.017 0.000 3.190 330 G HA2 0.405 4.365 3.960 0.001 0.000 0.191 330 G HA3 0.405 4.365 3.960 0.001 0.000 0.191 330 G C 1.134 176.044 174.900 0.017 0.000 1.523 330 G CA 0.882 45.984 45.100 0.005 0.000 0.842 330 G HN 1.432 nan 8.290 nan 0.000 0.782 331 S N 0.567 116.293 115.700 0.043 0.000 2.470 331 S HA 0.089 4.559 4.470 0.001 0.000 0.225 331 S C 0.984 175.603 174.600 0.033 0.000 1.006 331 S CA 1.057 59.311 58.200 0.091 0.000 0.934 331 S CB -0.384 62.930 63.200 0.190 0.000 0.778 331 S HN 0.714 nan 8.310 nan 0.000 0.517 332 N N 0.783 119.371 118.700 -0.186 0.000 3.100 332 N HA 0.380 5.120 4.740 0.001 0.000 0.344 332 N C -1.048 174.345 175.510 -0.196 0.000 1.413 332 N CA -1.036 51.869 53.050 -0.242 0.000 0.752 332 N CB 0.180 38.365 38.487 -0.503 0.000 1.519 332 N HN 0.026 nan 8.380 nan 0.000 0.620 333 I N 1.002 121.493 120.570 -0.132 0.000 2.321 333 I HA 0.260 4.430 4.170 0.001 0.000 0.291 333 I C 0.875 176.965 176.117 -0.045 0.000 0.998 333 I CA -0.377 60.902 61.300 -0.035 0.000 1.227 333 I CB 1.244 39.284 38.000 0.067 0.000 1.368 333 I HN 0.587 nan 8.210 nan 0.000 0.466 334 K N 3.396 123.786 120.400 -0.017 0.000 2.098 334 K HA 0.057 4.378 4.320 0.001 0.000 0.203 334 K C 0.463 177.064 176.600 0.001 0.000 1.051 334 K CA 0.589 56.905 56.287 0.047 0.000 0.957 334 K CB 0.217 32.721 32.500 0.007 0.000 0.738 334 K HN 0.802 nan 8.250 nan 0.000 0.447 335 S N -1.964 113.727 115.700 -0.015 0.000 2.587 335 S HA 0.628 5.099 4.470 0.001 0.000 0.269 335 S C -1.495 173.047 174.600 -0.098 0.000 1.154 335 S CA -1.001 57.149 58.200 -0.083 0.000 0.824 335 S CB 1.653 64.740 63.200 -0.188 0.000 1.118 335 S HN -0.173 nan 8.310 nan 0.000 0.462 336 V N 0.179 119.965 119.914 -0.213 0.000 2.932 336 V HA 0.914 5.035 4.120 0.001 0.000 0.307 336 V C -0.848 174.866 176.094 -0.634 0.000 1.147 336 V CA 0.266 62.337 62.300 -0.381 0.000 0.951 336 V CB 1.785 33.479 31.823 -0.215 0.000 1.031 336 V HN 1.833 nan 8.190 nan 0.000 0.426 337 A N 4.703 126.936 122.820 -0.979 0.000 2.572 337 A HA 0.987 5.307 4.320 0.001 0.000 0.295 337 A C -1.825 174.974 177.584 -1.309 0.000 1.072 337 A CA -0.433 51.015 52.037 -0.983 0.000 0.691 337 A CB 1.677 20.336 19.000 -0.567 0.000 1.291 337 A HN 0.721 nan 8.150 nan 0.000 0.404 338 F N 0.405 120.067 119.950 -0.480 0.000 2.578 338 F HA 0.641 5.169 4.527 0.001 0.000 0.311 338 F C 0.166 175.720 175.800 -0.409 0.000 1.094 338 F CA -0.497 57.184 58.000 -0.531 0.000 0.923 338 F CB 2.586 41.095 39.000 -0.819 0.000 1.230 338 F HN 0.465 nan 8.300 nan 0.000 0.450 339 K N 1.370 121.736 120.400 -0.057 0.000 2.318 339 K HA 0.501 4.822 4.320 0.001 0.000 0.249 339 K C -1.454 175.187 176.600 0.068 0.000 0.942 339 K CA -1.054 55.234 56.287 0.002 0.000 0.808 339 K CB 2.261 34.727 32.500 -0.056 0.000 1.189 339 K HN 0.701 nan 8.250 nan 0.000 0.428 340 D N -0.758 119.689 120.400 0.078 0.000 2.497 340 D HA 0.092 4.733 4.640 0.001 0.000 0.243 340 D C 0.662 176.902 176.300 -0.101 0.000 1.039 340 D CA -0.640 53.354 54.000 -0.010 0.000 1.052 340 D CB 1.047 41.854 40.800 0.013 0.000 1.344 340 D HN 0.501 nan 8.370 nan 0.000 0.553 341 T N -2.292 112.140 114.554 -0.204 0.000 3.025 341 T HA -0.089 4.261 4.350 0.001 0.000 0.270 341 T C 1.358 175.936 174.700 -0.202 0.000 1.126 341 T CA 1.226 63.185 62.100 -0.234 0.000 1.105 341 T CB -0.547 68.175 68.868 -0.243 0.000 0.884 341 T HN 0.425 nan 8.240 nan 0.000 0.522 342 S N -0.043 115.590 115.700 -0.111 0.000 2.572 342 S HA 0.537 5.008 4.470 0.001 0.000 0.228 342 S C 1.658 176.217 174.600 -0.068 0.000 0.963 342 S CA 0.043 58.214 58.200 -0.049 0.000 0.939 342 S CB -0.215 62.958 63.200 -0.045 0.000 0.804 342 S HN 1.017 nan 8.310 nan 0.000 0.480 343 G N 0.828 109.587 108.800 -0.068 0.000 2.157 343 G HA2 -0.232 3.728 3.960 0.001 0.000 0.248 343 G HA3 -0.232 3.728 3.960 0.001 0.000 0.248 343 G C -0.166 174.716 174.900 -0.029 0.000 0.979 343 G CA 0.077 45.145 45.100 -0.054 0.000 0.650 343 G HN 0.660 nan 8.290 nan 0.000 0.529 344 L N 2.105 123.327 121.223 -0.002 0.000 2.407 344 L HA 0.559 4.899 4.340 0.001 0.000 0.282 344 L C -0.795 176.189 176.870 0.189 0.000 1.110 344 L CA -0.591 54.291 54.840 0.070 0.000 0.863 344 L CB 0.529 42.618 42.059 0.050 0.000 1.207 344 L HN 0.087 nan 8.230 nan 0.000 0.454 345 D N 3.398 123.883 120.400 0.142 0.000 2.349 345 D HA 0.270 4.911 4.640 0.001 0.000 0.232 345 D C 0.031 176.398 176.300 0.111 0.000 1.071 345 D CA -0.036 54.015 54.000 0.085 0.000 0.832 345 D CB 1.469 42.272 40.800 0.003 0.000 1.086 345 D HN 0.603 nan 8.370 nan 0.000 0.504 346 S N 0.858 116.580 115.700 0.036 0.000 2.584 346 S HA 0.481 4.951 4.470 0.001 0.000 0.270 346 S C 0.651 175.111 174.600 -0.234 0.000 1.346 346 S CA -0.850 57.370 58.200 0.034 0.000 1.018 346 S CB 1.018 64.214 63.200 -0.007 0.000 0.899 346 S HN 0.484 nan 8.310 nan 0.000 0.542 347 A N 2.038 124.633 122.820 -0.374 0.000 2.455 347 A HA 0.417 4.737 4.320 0.001 0.000 0.244 347 A C 0.731 177.705 177.584 -1.017 0.000 1.099 347 A CA -0.179 51.474 52.037 -0.641 0.000 0.786 347 A CB -0.622 18.003 19.000 -0.626 0.000 1.051 347 A HN 0.889 nan 8.150 nan 0.000 0.508 348 T N 1.423 115.517 114.554 -0.767 0.000 2.729 348 T HA 0.427 4.777 4.350 0.001 0.000 0.296 348 T C -0.666 173.548 174.700 -0.810 0.000 0.928 348 T CA 0.548 62.218 62.100 -0.716 0.000 1.045 348 T CB -0.574 68.030 68.868 -0.439 0.000 0.902 348 T HN 0.305 nan 8.240 nan 0.000 0.500 349 F N 3.254 122.927 119.950 -0.461 0.000 2.350 349 F HA 0.558 5.085 4.527 0.001 0.000 0.365 349 F C 1.307 176.880 175.800 -0.378 0.000 1.122 349 F CA -0.117 57.547 58.000 -0.561 0.000 1.139 349 F CB 0.554 38.809 39.000 -1.242 0.000 1.220 349 F HN 0.903 nan 8.300 nan 0.000 0.499 350 G N 1.158 109.888 108.800 -0.117 0.000 2.549 350 G HA2 0.329 4.290 3.960 0.001 0.000 0.404 350 G HA3 0.329 4.290 3.960 0.001 0.000 0.404 350 G C 0.412 175.181 174.900 -0.217 0.000 1.292 350 G CA -0.287 44.737 45.100 -0.127 0.000 0.935 350 G HN 1.464 nan 8.290 nan 0.000 0.512 351 G N -2.477 106.173 108.800 -0.250 0.000 2.153 351 G HA2 -0.054 3.906 3.960 0.001 0.000 0.252 351 G HA3 -0.054 3.906 3.960 0.001 0.000 0.252 351 G C 1.334 176.060 174.900 -0.290 0.000 0.994 351 G CA 1.319 46.237 45.100 -0.304 0.000 0.698 351 G HN 1.895 nan 8.290 nan 0.000 0.521 352 V N 0.043 119.796 119.914 -0.270 0.000 2.867 352 V HA -0.027 4.093 4.120 0.001 0.000 0.260 352 V C 1.464 177.440 176.094 -0.197 0.000 1.099 352 V CA 1.717 63.889 62.300 -0.212 0.000 1.122 352 V CB -0.240 31.481 31.823 -0.171 0.000 0.708 352 V HN 0.585 nan 8.190 nan 0.000 0.490 353 N N 0.720 119.274 118.700 -0.244 0.000 2.439 353 N HA 0.185 4.926 4.740 0.001 0.000 0.249 353 N C -1.483 173.943 175.510 -0.140 0.000 1.003 353 N CA -2.201 50.747 53.050 -0.170 0.000 0.942 353 N CB 1.881 40.255 38.487 -0.189 0.000 1.115 353 N HN 0.060 nan 8.380 nan 0.000 0.505 354 P HA -0.103 nan 4.420 nan 0.000 0.222 354 P C 0.218 177.488 177.300 -0.048 0.000 1.147 354 P CA 1.250 64.302 63.100 -0.081 0.000 0.790 354 P CB 0.450 32.118 31.700 -0.054 0.000 0.780 355 K N -1.046 119.350 120.400 -0.006 0.000 2.426 355 K HA 0.053 4.374 4.320 0.001 0.000 0.193 355 K C 0.242 176.801 176.600 -0.067 0.000 1.028 355 K CA 0.262 56.582 56.287 0.056 0.000 1.047 355 K CB 0.174 32.806 32.500 0.219 0.000 0.821 355 K HN 0.000 nan 8.250 nan 0.000 0.513 356 D N 0.399 120.674 120.400 -0.209 0.000 2.364 356 D HA 0.058 4.698 4.640 0.001 0.000 0.251 356 D C 0.045 176.238 176.300 -0.179 0.000 1.282 356 D CA -0.132 53.663 54.000 -0.341 0.000 0.927 356 D CB 0.959 41.312 40.800 -0.746 0.000 1.267 356 D HN 0.049 nan 8.370 nan 0.000 0.531 357 T N -0.806 113.669 114.554 -0.132 0.000 2.985 357 T HA 0.506 4.856 4.350 0.001 0.000 0.254 357 T C 1.191 175.880 174.700 -0.018 0.000 1.021 357 T CA 0.224 62.239 62.100 -0.141 0.000 0.957 357 T CB 0.446 69.189 68.868 -0.209 0.000 1.047 357 T HN 0.542 nan 8.240 nan 0.000 0.511 358 G N 1.643 110.450 108.800 0.012 0.000 2.697 358 G HA2 -0.096 3.864 3.960 0.001 0.000 0.240 358 G HA3 -0.096 3.864 3.960 0.001 0.000 0.240 358 G C -1.079 173.914 174.900 0.155 0.000 1.346 358 G CA -0.585 44.554 45.100 0.065 0.000 0.887 358 G HN 0.440 nan 8.290 nan 0.000 0.569 359 E N 0.238 120.487 120.200 0.083 0.000 2.195 359 E HA 0.429 4.780 4.350 0.001 0.000 0.271 359 E C 0.399 176.844 176.600 -0.257 0.000 0.923 359 E CA -0.891 55.501 56.400 -0.012 0.000 0.790 359 E CB 1.781 31.468 29.700 -0.022 0.000 1.155 359 E HN 0.687 nan 8.360 nan 0.000 0.402 360 K N 2.947 123.022 120.400 -0.543 0.000 2.412 360 K HA 0.114 4.434 4.320 0.001 0.000 0.281 360 K C -0.388 175.905 176.600 -0.511 0.000 1.027 360 K CA 0.098 55.804 56.287 -0.968 0.000 0.989 360 K CB 0.416 32.350 32.500 -0.943 0.000 0.935 360 K HN 0.362 nan 8.250 nan 0.000 0.475 361 N N 2.361 120.743 118.700 -0.529 0.000 2.265 361 N HA 0.317 5.057 4.740 0.001 0.000 0.300 361 N C -1.418 173.834 175.510 -0.430 0.000 1.148 361 N CA -0.789 52.027 53.050 -0.389 0.000 0.772 361 N CB 2.333 40.546 38.487 -0.457 0.000 1.434 361 N HN 0.487 nan 8.380 nan 0.000 0.481 362 T N 0.669 115.047 114.554 -0.294 0.000 2.879 362 T HA 0.346 4.696 4.350 0.001 0.000 0.290 362 T C -0.479 174.088 174.700 -0.221 0.000 0.993 362 T CA -0.444 61.489 62.100 -0.278 0.000 0.975 362 T CB 1.746 70.491 68.868 -0.205 0.000 0.981 362 T HN 0.099 nan 8.240 nan 0.000 0.439 363 V N 3.141 122.867 119.914 -0.313 0.000 2.384 363 V HA 0.508 4.628 4.120 0.001 0.000 0.287 363 V C -0.058 175.824 176.094 -0.354 0.000 1.020 363 V CA -0.608 61.471 62.300 -0.369 0.000 0.850 363 V CB 1.724 33.273 31.823 -0.457 0.000 0.987 363 V HN 0.946 nan 8.190 nan 0.000 0.436 364 S N 5.835 121.349 115.700 -0.310 0.000 2.456 364 S HA 0.701 5.172 4.470 0.001 0.000 0.316 364 S C -0.475 174.025 174.600 -0.168 0.000 1.089 364 S CA -0.324 57.765 58.200 -0.184 0.000 1.101 364 S CB 0.971 64.110 63.200 -0.101 0.000 0.995 364 S HN 0.505 nan 8.310 nan 0.000 0.468 365 I N 3.327 123.853 120.570 -0.074 0.000 2.362 365 I HA 0.293 4.464 4.170 0.001 0.000 0.289 365 I C 0.167 176.360 176.117 0.127 0.000 0.994 365 I CA -0.492 60.831 61.300 0.039 0.000 1.158 365 I CB 1.145 39.207 38.000 0.103 0.000 1.315 365 I HN 0.407 nan 8.210 nan 0.000 0.451 366 N N 6.080 124.862 118.700 0.136 0.000 2.671 366 N HA 0.053 4.794 4.740 0.001 0.000 0.274 366 N C -1.153 174.485 175.510 0.213 0.000 1.188 366 N CA -0.169 52.970 53.050 0.149 0.000 1.065 366 N CB 0.094 38.644 38.487 0.105 0.000 1.415 366 N HN 0.556 nan 8.380 nan 0.000 0.511 367 W N 5.113 126.465 121.300 0.086 0.000 2.365 367 W HA 0.410 5.070 4.660 0.001 0.000 0.316 367 W C -1.427 175.160 176.519 0.114 0.000 1.164 367 W CA -1.587 55.833 57.345 0.125 0.000 1.204 367 W CB 1.192 30.725 29.460 0.122 0.000 1.213 367 W HN 0.435 nan 8.180 nan 0.000 0.539 368 P HA -0.001 nan 4.420 nan 0.000 0.267 368 P C 1.057 178.124 177.300 -0.387 0.000 1.289 368 P CA 0.636 63.037 63.100 -1.165 0.000 0.866 368 P CB 0.440 31.194 31.700 -1.577 0.000 1.309 369 S N -0.340 115.283 115.700 -0.128 0.000 2.382 369 S HA -0.124 4.346 4.470 0.001 0.000 0.228 369 S C 0.933 175.587 174.600 0.090 0.000 1.027 369 S CA 0.517 58.714 58.200 -0.005 0.000 0.991 369 S CB -0.587 62.620 63.200 0.012 0.000 0.823 369 S HN 0.360 nan 8.310 nan 0.000 0.469 370 E N 0.217 120.479 120.200 0.104 0.000 2.179 370 E HA 0.532 4.882 4.350 0.001 0.000 0.275 370 E C -1.430 175.314 176.600 0.241 0.000 0.945 370 E CA -1.159 55.307 56.400 0.109 0.000 0.792 370 E CB 1.083 30.853 29.700 0.118 0.000 1.125 370 E HN 0.546 nan 8.360 nan 0.000 0.397 371 Y N 1.459 121.854 120.300 0.158 0.000 2.513 371 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 371 Y C -1.127 174.936 175.900 0.272 0.000 1.055 371 Y CA -1.432 56.838 58.100 0.284 0.000 1.020 371 Y CB 0.565 39.170 38.460 0.242 0.000 1.301 371 Y HN 0.342 nan 8.280 nan 0.000 0.453 372 L N 2.508 123.977 121.223 0.410 0.000 2.529 372 L HA 0.090 4.430 4.340 0.001 0.000 0.287 372 L C 0.747 177.790 176.870 0.287 0.000 1.241 372 L CA 0.794 55.837 54.840 0.338 0.000 0.857 372 L CB 0.566 42.874 42.059 0.416 0.000 1.113 372 L HN 1.061 nan 8.230 nan 0.000 0.504 373 T N -1.014 113.669 114.554 0.215 0.000 3.010 373 T HA 0.175 4.526 4.350 0.001 0.000 0.253 373 T C -0.194 174.587 174.700 0.134 0.000 0.939 373 T CA 0.590 62.781 62.100 0.152 0.000 0.910 373 T CB 0.310 69.205 68.868 0.045 0.000 1.226 373 T HN 0.858 nan 8.240 nan 0.000 0.508 374 S N 0.479 116.285 115.700 0.176 0.000 2.690 374 S HA 0.479 4.949 4.470 0.001 0.000 0.264 374 S C -1.704 173.023 174.600 0.211 0.000 1.040 374 S CA -1.221 57.075 58.200 0.160 0.000 0.869 374 S CB 0.583 63.825 63.200 0.069 0.000 1.132 374 S HN 0.481 nan 8.310 nan 0.000 0.474 375 I N -1.051 119.617 120.570 0.164 0.000 2.892 375 I HA 0.959 5.130 4.170 0.001 0.000 0.306 375 I C -0.563 175.484 176.117 -0.117 0.000 1.078 375 I CA -0.797 60.547 61.300 0.073 0.000 1.032 375 I CB 2.253 40.385 38.000 0.220 0.000 1.229 375 I HN 1.022 nan 8.210 nan 0.000 0.435 376 S N 2.028 117.528 115.700 -0.334 0.000 2.607 376 S HA 1.031 5.501 4.470 0.001 0.000 0.273 376 S C -0.394 173.626 174.600 -0.966 0.000 1.148 376 S CA -0.154 57.608 58.200 -0.731 0.000 0.833 376 S CB 1.704 64.620 63.200 -0.473 0.000 1.130 376 S HN 1.543 nan 8.310 nan 0.000 0.470 377 G N 0.243 108.162 108.800 -1.469 0.000 2.498 377 G HA2 0.613 4.573 3.960 0.001 0.000 0.181 377 G HA3 0.613 4.573 3.960 0.001 0.000 0.181 377 G C -0.848 173.720 174.900 -0.554 0.000 1.169 377 G CA 0.206 44.827 45.100 -0.799 0.000 0.992 377 G HN 1.829 nan 8.290 nan 0.000 0.490 378 T N -2.077 112.432 114.554 -0.074 0.000 2.868 378 T HA 0.778 5.128 4.350 0.001 0.000 0.306 378 T C -1.029 173.881 174.700 0.351 0.000 1.224 378 T CA -0.328 61.827 62.100 0.091 0.000 1.012 378 T CB 1.958 70.810 68.868 -0.026 0.000 1.221 378 T HN 1.888 nan 8.240 nan 0.000 0.499 379 Y N -0.962 119.472 120.300 0.223 0.000 2.615 379 Y HA 0.942 5.493 4.550 0.000 0.000 0.341 379 Y C 0.028 176.014 175.900 0.142 0.000 1.089 379 Y CA -0.639 57.574 58.100 0.188 0.000 1.049 379 Y CB 1.346 39.926 38.460 0.200 0.000 1.296 379 Y HN 1.281 nan 8.280 nan 0.000 0.470 380 G N 0.340 109.319 108.800 0.299 0.000 2.344 380 G HA2 0.213 4.173 3.960 0.001 0.000 0.282 380 G HA3 0.213 4.173 3.960 0.001 0.000 0.282 380 G C -2.043 172.985 174.900 0.214 0.000 1.281 380 G CA -1.283 43.926 45.100 0.180 0.000 0.877 380 G HN 0.737 nan 8.290 nan 0.000 0.494 381 Q N -0.586 119.314 119.800 0.167 0.000 2.327 381 Q HA 0.528 4.868 4.340 0.001 0.000 0.254 381 Q C -1.327 174.812 176.000 0.232 0.000 0.952 381 Q CA -0.120 55.794 55.803 0.185 0.000 0.884 381 Q CB 1.839 30.648 28.738 0.118 0.000 1.224 381 Q HN 0.575 nan 8.270 nan 0.000 0.422 382 Y N 0.908 121.289 120.300 0.135 0.000 2.470 382 Y HA 0.389 4.939 4.550 0.000 0.000 0.341 382 Y C -1.580 174.445 175.900 0.207 0.000 1.021 382 Y CA -0.915 57.239 58.100 0.092 0.000 1.025 382 Y CB 1.567 40.002 38.460 -0.043 0.000 1.266 382 Y HN 0.483 nan 8.280 nan 0.000 0.448 383 K N 6.102 126.095 120.400 -0.677 0.000 2.376 383 K HA 0.368 4.688 4.320 0.001 0.000 0.257 383 K C -1.377 174.968 176.600 -0.426 0.000 0.939 383 K CA -0.500 55.604 56.287 -0.305 0.000 0.809 383 K CB 0.995 33.412 32.500 -0.140 0.000 1.121 383 K HN 0.638 nan 8.250 nan 0.000 0.425 384 F N 3.839 123.715 119.950 -0.123 0.000 2.432 384 F HA 0.357 4.884 4.527 0.001 0.000 0.247 384 F C 1.329 177.177 175.800 0.080 0.000 0.972 384 F CA 0.774 58.778 58.000 0.006 0.000 1.083 384 F CB 0.020 39.174 39.000 0.256 0.000 1.285 384 F HN 0.531 nan 8.300 nan 0.000 0.693 385 K N -0.193 120.187 120.400 -0.033 0.000 2.216 385 K HA 0.102 4.422 4.320 0.001 0.000 0.207 385 K C 0.130 176.735 176.600 0.009 0.000 1.041 385 K CA 0.143 56.349 56.287 -0.135 0.000 0.966 385 K CB -0.056 32.363 32.500 -0.135 0.000 0.955 385 K HN 0.204 nan 8.250 nan 0.000 0.468 386 D N 0.446 120.916 120.400 0.116 0.000 2.423 386 D HA 0.097 4.738 4.640 0.001 0.000 0.255 386 D C -0.777 175.516 176.300 -0.011 0.000 1.174 386 D CA -0.183 53.796 54.000 -0.034 0.000 1.008 386 D CB 1.845 42.506 40.800 -0.232 0.000 1.101 386 D HN -0.166 nan 8.370 nan 0.000 0.516 387 V N 1.301 121.103 119.914 -0.186 0.000 2.481 387 V HA 0.360 4.480 4.120 0.001 0.000 0.286 387 V C -0.796 175.168 176.094 -0.217 0.000 1.042 387 V CA -0.126 62.142 62.300 -0.054 0.000 0.928 387 V CB 0.642 32.450 31.823 -0.025 0.000 0.986 387 V HN 0.310 nan 8.190 nan 0.000 0.462 388 F N 1.471 121.528 119.950 0.178 0.000 2.613 388 F HA 0.565 5.093 4.527 0.000 0.000 0.314 388 F C 0.237 176.156 175.800 0.199 0.000 1.075 388 F CA -0.854 57.279 58.000 0.221 0.000 0.945 388 F CB 2.154 41.354 39.000 0.334 0.000 1.310 388 F HN 0.193 nan 8.300 nan 0.000 0.467 389 T N 1.069 115.853 114.554 0.383 0.000 2.788 389 T HA 0.596 4.946 4.350 0.001 0.000 0.296 389 T C -0.243 174.630 174.700 0.288 0.000 1.009 389 T CA -0.574 61.705 62.100 0.299 0.000 0.949 389 T CB 0.799 69.806 68.868 0.232 0.000 0.946 389 T HN 0.819 nan 8.240 nan 0.000 0.453 390 T N 0.367 115.084 114.554 0.272 0.000 2.838 390 T HA 0.662 5.012 4.350 0.001 0.000 0.292 390 T C -0.302 174.540 174.700 0.236 0.000 1.113 390 T CA -1.065 61.162 62.100 0.213 0.000 1.008 390 T CB 0.912 69.865 68.868 0.141 0.000 1.259 390 T HN 0.244 nan 8.240 nan 0.000 0.520 391 I N 2.817 123.513 120.570 0.210 0.000 2.683 391 I HA 0.136 4.306 4.170 0.001 0.000 0.286 391 I C 1.815 178.040 176.117 0.179 0.000 1.175 391 I CA 0.464 61.923 61.300 0.266 0.000 1.429 391 I CB 0.749 38.902 38.000 0.255 0.000 1.371 391 I HN 1.096 nan 8.210 nan 0.000 0.569 392 T N 0.865 115.534 114.554 0.192 0.000 3.026 392 T HA 0.120 4.470 4.350 0.001 0.000 0.245 392 T C 0.642 175.392 174.700 0.084 0.000 1.004 392 T CA 0.094 62.256 62.100 0.103 0.000 1.069 392 T CB 0.293 69.230 68.868 0.115 0.000 1.005 392 T HN 0.608 nan 8.240 nan 0.000 0.472 393 S N 0.524 116.282 115.700 0.098 0.000 2.599 393 S HA 0.817 5.288 4.470 0.001 0.000 0.287 393 S C -1.620 173.003 174.600 0.040 0.000 1.105 393 S CA -0.865 57.369 58.200 0.056 0.000 0.899 393 S CB 2.418 65.615 63.200 -0.004 0.000 1.100 393 S HN 0.342 nan 8.310 nan 0.000 0.482 394 L N 1.282 122.517 121.223 0.021 0.000 2.588 394 L HA 0.701 5.042 4.340 0.001 0.000 0.263 394 L C -1.091 175.726 176.870 -0.088 0.000 0.935 394 L CA 0.175 54.984 54.840 -0.053 0.000 0.891 394 L CB 1.993 44.073 42.059 0.036 0.000 1.318 394 L HN 0.953 nan 8.230 nan 0.000 0.409 395 S N 3.302 118.846 115.700 -0.260 0.000 2.600 395 S HA 0.813 5.283 4.470 0.001 0.000 0.300 395 S C -1.188 173.239 174.600 -0.288 0.000 1.087 395 S CA -0.369 57.730 58.200 -0.169 0.000 0.965 395 S CB 1.500 64.611 63.200 -0.149 0.000 1.089 395 S HN 0.335 nan 8.310 nan 0.000 0.496 396 F N 0.791 120.902 119.950 0.268 0.000 2.507 396 F HA 0.477 5.005 4.527 0.001 0.000 0.325 396 F C 0.562 176.529 175.800 0.277 0.000 1.116 396 F CA -0.550 57.637 58.000 0.312 0.000 0.930 396 F CB 2.003 41.230 39.000 0.378 0.000 1.146 396 F HN 0.331 nan 8.300 nan 0.000 0.447 397 T N 1.464 116.236 114.554 0.363 0.000 2.859 397 T HA 0.600 4.951 4.350 0.001 0.000 0.281 397 T C 0.044 174.888 174.700 0.240 0.000 1.005 397 T CA -0.657 61.579 62.100 0.227 0.000 1.025 397 T CB 1.486 70.408 68.868 0.090 0.000 0.977 397 T HN 0.722 nan 8.240 nan 0.000 0.458 398 T N -0.672 113.987 114.554 0.175 0.000 2.905 398 T HA 0.357 4.708 4.350 0.001 0.000 0.283 398 T C 1.298 175.947 174.700 -0.085 0.000 1.031 398 T CA -0.949 61.192 62.100 0.069 0.000 1.002 398 T CB 0.901 69.857 68.868 0.146 0.000 1.200 398 T HN 0.459 nan 8.240 nan 0.000 0.560 399 N N 0.174 118.685 118.700 -0.315 0.000 2.520 399 N HA -0.047 4.694 4.740 0.001 0.000 0.185 399 N C 1.257 176.681 175.510 -0.143 0.000 1.068 399 N CA 0.788 53.649 53.050 -0.315 0.000 0.911 399 N CB -0.386 37.711 38.487 -0.649 0.000 0.961 399 N HN 0.649 nan 8.380 nan 0.000 0.446 400 L N -1.474 119.696 121.223 -0.089 0.000 2.577 400 L HA 0.484 4.825 4.340 0.001 0.000 0.225 400 L C 0.871 177.711 176.870 -0.049 0.000 1.053 400 L CA 0.325 55.142 54.840 -0.039 0.000 0.866 400 L CB 0.217 42.277 42.059 0.003 0.000 1.132 400 L HN 0.259 nan 8.230 nan 0.000 0.486 401 A N -0.908 121.875 122.820 -0.061 0.000 2.493 401 A HA 0.688 5.009 4.320 0.001 0.000 0.300 401 A C -1.100 176.352 177.584 -0.221 0.000 1.152 401 A CA -0.317 51.608 52.037 -0.186 0.000 0.643 401 A CB 1.296 20.097 19.000 -0.332 0.000 1.316 401 A HN -0.118 nan 8.150 nan 0.000 0.469 402 T N 0.435 114.766 114.554 -0.371 0.000 2.876 402 T HA 0.679 5.029 4.350 0.001 0.000 0.289 402 T C -1.734 172.696 174.700 -0.450 0.000 1.014 402 T CA 0.078 62.027 62.100 -0.251 0.000 0.986 402 T CB 0.768 69.551 68.868 -0.141 0.000 1.021 402 T HN 0.391 nan 8.240 nan 0.000 0.458 403 Y N 0.817 121.179 120.300 0.104 0.000 2.425 403 Y HA 0.645 5.196 4.550 0.001 0.000 0.344 403 Y C 0.845 176.720 175.900 -0.041 0.000 0.969 403 Y CA -0.152 58.017 58.100 0.116 0.000 1.052 403 Y CB 2.153 40.799 38.460 0.309 0.000 1.215 403 Y HN 1.114 nan 8.280 nan 0.000 0.451 404 G N 2.781 111.344 108.800 -0.394 0.000 2.582 404 G HA2 -0.105 3.855 3.960 0.001 0.000 0.222 404 G HA3 -0.105 3.855 3.960 0.001 0.000 0.222 404 G C -2.925 171.674 174.900 -0.501 0.000 1.311 404 G CA -1.244 43.189 45.100 -1.111 0.000 0.915 404 G HN 0.544 nan 8.290 nan 0.000 0.528 405 P HA 0.606 nan 4.420 nan 0.000 0.272 405 P C -0.857 176.103 177.300 -0.567 0.000 1.223 405 P CA 0.014 62.869 63.100 -0.408 0.000 0.784 405 P CB 0.371 31.943 31.700 -0.213 0.000 0.923 406 F N -0.154 119.804 119.950 0.013 0.000 2.522 406 F HA 0.589 5.116 4.527 0.001 0.000 0.324 406 F C 1.353 177.154 175.800 0.001 0.000 1.077 406 F CA 0.341 58.353 58.000 0.020 0.000 0.944 406 F CB 1.692 40.725 39.000 0.055 0.000 1.175 406 F HN 0.735 nan 8.300 nan 0.000 0.468 407 G N 2.257 111.160 108.800 0.171 0.000 2.593 407 G HA2 -0.203 3.757 3.960 0.001 0.000 0.237 407 G HA3 -0.203 3.757 3.960 0.001 0.000 0.237 407 G C -1.177 173.751 174.900 0.047 0.000 1.312 407 G CA -0.766 44.384 45.100 0.083 0.000 0.896 407 G HN 0.673 nan 8.290 nan 0.000 0.574 408 K N 0.251 120.675 120.400 0.040 0.000 2.376 408 K HA 0.688 5.009 4.320 0.001 0.000 0.257 408 K C 0.585 177.198 176.600 0.022 0.000 0.939 408 K CA 0.073 56.377 56.287 0.028 0.000 0.809 408 K CB 1.759 34.284 32.500 0.042 0.000 1.121 408 K HN 1.223 nan 8.250 nan 0.000 0.425 409 A N 1.976 124.793 122.820 -0.005 0.000 2.587 409 A HA 0.223 4.543 4.320 0.001 0.000 0.233 409 A C 0.194 177.776 177.584 -0.003 0.000 1.049 409 A CA 0.536 52.561 52.037 -0.020 0.000 0.754 409 A CB -0.048 18.925 19.000 -0.044 0.000 0.977 409 A HN 0.760 nan 8.150 nan 0.000 0.509 410 S N 0.525 116.218 115.700 -0.011 0.000 2.806 410 S HA 0.729 5.200 4.470 0.001 0.000 0.306 410 S C 0.930 175.501 174.600 -0.050 0.000 1.167 410 S CA 0.051 58.246 58.200 -0.009 0.000 0.847 410 S CB 1.040 64.256 63.200 0.027 0.000 1.216 410 S HN 1.825 nan 8.310 nan 0.000 0.532 411 A N 1.007 123.794 122.820 -0.055 0.000 1.873 411 A HA 0.203 4.523 4.320 0.001 0.000 0.215 411 A C 1.217 178.730 177.584 -0.119 0.000 1.186 411 A CA 1.534 53.530 52.037 -0.069 0.000 0.616 411 A CB -1.582 17.390 19.000 -0.047 0.000 0.823 411 A HN 0.903 nan 8.150 nan 0.000 0.442 412 T N 1.884 116.314 114.554 -0.206 0.000 2.738 412 T HA 0.421 4.771 4.350 0.001 0.000 0.293 412 T C 0.270 174.764 174.700 -0.343 0.000 0.913 412 T CA 0.312 62.207 62.100 -0.342 0.000 1.103 412 T CB 0.491 68.973 68.868 -0.642 0.000 0.880 412 T HN 0.522 nan 8.240 nan 0.000 0.526 413 S N 2.970 118.565 115.700 -0.175 0.000 2.690 413 S HA 0.871 5.341 4.470 0.001 0.000 0.291 413 S C -0.573 174.036 174.600 0.015 0.000 1.138 413 S CA -1.026 57.106 58.200 -0.113 0.000 1.013 413 S CB 0.944 64.057 63.200 -0.146 0.000 1.053 413 S HN 0.677 nan 8.310 nan 0.000 0.539 414 F N -0.656 119.199 119.950 -0.158 0.000 2.613 414 F HA 0.888 5.415 4.527 0.000 0.000 0.310 414 F C -0.503 175.048 175.800 -0.414 0.000 1.085 414 F CA -0.460 57.351 58.000 -0.315 0.000 0.945 414 F CB 1.425 40.116 39.000 -0.516 0.000 1.298 414 F HN 0.981 nan 8.300 nan 0.000 0.455 415 S N 1.700 117.193 115.700 -0.346 0.000 2.727 415 S HA 0.850 5.321 4.470 0.001 0.000 0.278 415 S C -1.585 172.855 174.600 -0.267 0.000 1.186 415 S CA -0.930 57.048 58.200 -0.369 0.000 0.836 415 S CB 1.660 64.697 63.200 -0.272 0.000 1.186 415 S HN 0.972 nan 8.310 nan 0.000 0.499 416 I N 0.637 121.114 120.570 -0.155 0.000 2.503 416 I HA 0.420 4.591 4.170 0.001 0.000 0.282 416 I C -2.912 173.187 176.117 -0.031 0.000 1.059 416 I CA -2.036 59.254 61.300 -0.017 0.000 1.081 416 I CB 1.985 40.036 38.000 0.085 0.000 1.210 416 I HN 0.390 nan 8.210 nan 0.000 0.450 417 P HA 0.408 nan 4.420 nan 0.000 0.273 417 P C -0.653 176.615 177.300 -0.052 0.000 1.428 417 P CA 0.174 63.263 63.100 -0.017 0.000 0.995 417 P CB 0.939 32.679 31.700 0.066 0.000 1.286 418 I N 3.256 123.657 120.570 -0.281 0.000 2.865 418 I HA 0.485 4.656 4.170 0.001 0.000 0.302 418 I C -0.916 174.857 176.117 -0.574 0.000 1.140 418 I CA -0.774 60.397 61.300 -0.214 0.000 1.021 418 I CB 2.127 40.101 38.000 -0.043 0.000 1.233 418 I HN 0.343 nan 8.210 nan 0.000 0.427 419 H N 4.379 123.492 119.070 0.072 0.000 3.037 419 H HA 0.264 4.821 4.556 0.001 0.000 0.355 419 H C -0.558 174.818 175.328 0.080 0.000 1.263 419 H CA -0.718 55.373 56.048 0.071 0.000 1.129 419 H CB 1.617 31.412 29.762 0.054 0.000 1.861 419 H HN 0.730 nan 8.280 nan 0.000 0.546 420 N N 1.263 120.090 118.700 0.212 0.000 2.776 420 N HA -0.187 4.553 4.740 0.001 0.000 0.249 420 N C -0.942 174.652 175.510 0.140 0.000 1.111 420 N CA 1.026 54.172 53.050 0.158 0.000 0.711 420 N CB -0.789 37.775 38.487 0.128 0.000 1.065 420 N HN 0.833 nan 8.380 nan 0.000 0.556 421 N N -0.516 118.282 118.700 0.163 0.000 2.697 421 N HA 0.652 5.393 4.740 0.001 0.000 0.272 421 N C -0.496 175.156 175.510 0.237 0.000 1.381 421 N CA -0.730 52.414 53.050 0.156 0.000 0.797 421 N CB 1.027 39.589 38.487 0.126 0.000 1.523 421 N HN 0.246 nan 8.380 nan 0.000 0.518 422 M N -0.978 118.746 119.600 0.207 0.000 2.446 422 M HA 0.466 4.946 4.480 0.001 0.000 0.294 422 M C -1.443 174.980 176.300 0.205 0.000 1.158 422 M CA -1.069 54.408 55.300 0.294 0.000 0.899 422 M CB 2.114 34.856 32.600 0.237 0.000 1.687 422 M HN 0.064 nan 8.290 nan 0.000 0.455 423 V N 3.480 123.523 119.914 0.215 0.000 2.405 423 V HA 0.119 4.239 4.120 0.001 0.000 0.264 423 V C 1.097 177.260 176.094 0.114 0.000 1.048 423 V CA -0.181 62.173 62.300 0.090 0.000 0.966 423 V CB 0.898 32.721 31.823 0.001 0.000 1.015 423 V HN 0.825 nan 8.190 nan 0.000 0.477 424 V N 2.329 122.296 119.914 0.089 0.000 3.660 424 V HA 0.716 4.836 4.120 0.001 0.000 0.276 424 V C 0.718 176.871 176.094 0.097 0.000 1.317 424 V CA 0.871 63.226 62.300 0.091 0.000 1.097 424 V CB -0.106 31.752 31.823 0.058 0.000 0.863 424 V HN 0.896 nan 8.190 nan 0.000 0.438 425 G N -0.764 108.096 108.800 0.100 0.000 2.506 425 G HA2 0.586 4.546 3.960 0.001 0.000 0.292 425 G HA3 0.586 4.546 3.960 0.001 0.000 0.292 425 G C -1.924 173.015 174.900 0.066 0.000 1.425 425 G CA -0.678 44.582 45.100 0.267 0.000 0.788 425 G HN 0.070 nan 8.290 nan 0.000 0.490 426 F N -0.390 119.729 119.950 0.281 0.000 2.620 426 F HA 0.823 5.350 4.527 0.001 0.000 0.320 426 F C 0.288 176.099 175.800 0.018 0.000 1.069 426 F CA -0.482 57.555 58.000 0.061 0.000 0.953 426 F CB 2.753 41.762 39.000 0.014 0.000 1.322 426 F HN 0.888 nan 8.300 nan 0.000 0.479 427 H N -1.237 117.580 119.070 -0.421 0.000 3.042 427 H HA 0.885 5.441 4.556 0.000 0.000 0.346 427 H C -0.544 173.997 175.328 -1.312 0.000 1.294 427 H CA -1.015 54.428 56.048 -1.009 0.000 1.141 427 H CB 1.767 31.113 29.762 -0.694 0.000 1.872 427 H HN 0.876 nan 8.280 nan 0.000 0.541 428 G N 0.259 108.011 108.800 -1.746 0.000 2.441 428 G HA2 0.422 4.383 3.960 0.001 0.000 0.225 428 G HA3 0.422 4.383 3.960 0.001 0.000 0.225 428 G C -1.634 172.694 174.900 -0.953 0.000 1.200 428 G CA -1.235 43.208 45.100 -1.095 0.000 0.947 428 G HN 0.672 nan 8.290 nan 0.000 0.484 429 R N -0.582 119.759 120.500 -0.265 0.000 2.673 429 R HA 0.769 5.109 4.340 0.001 0.000 0.281 429 R C -0.838 175.735 176.300 0.455 0.000 0.991 429 R CA -0.272 55.898 56.100 0.117 0.000 0.896 429 R CB 2.280 32.604 30.300 0.040 0.000 1.201 429 R HN 1.117 nan 8.270 nan 0.000 0.457 430 A N 0.762 123.871 122.820 0.480 0.000 2.587 430 A HA 0.876 5.197 4.320 0.001 0.000 0.293 430 A C -0.696 176.999 177.584 0.184 0.000 1.087 430 A CA -0.133 52.093 52.037 0.315 0.000 0.692 430 A CB 2.031 21.180 19.000 0.249 0.000 1.291 430 A HN 0.793 nan 8.150 nan 0.000 0.407 431 G N -0.538 108.308 108.800 0.077 0.000 3.481 431 G HA2 0.412 4.372 3.960 0.001 0.000 0.180 431 G HA3 0.412 4.372 3.960 0.001 0.000 0.180 431 G C -0.102 174.709 174.900 -0.148 0.000 1.345 431 G CA 0.715 45.818 45.100 0.004 0.000 1.104 431 G HN 0.447 nan 8.290 nan 0.000 0.749 432 D N -0.191 120.022 120.400 -0.311 0.000 2.144 432 D HA 0.121 4.762 4.640 0.001 0.000 0.199 432 D C 0.223 175.961 176.300 -0.937 0.000 0.984 432 D CA 1.232 54.790 54.000 -0.736 0.000 0.834 432 D CB -0.005 40.118 40.800 -1.128 0.000 0.955 432 D HN 0.361 nan 8.370 nan 0.000 0.465 433 Y N -1.446 118.769 120.300 -0.143 0.000 2.790 433 Y HA 0.416 4.966 4.550 0.001 0.000 0.323 433 Y C -0.387 175.498 175.900 -0.025 0.000 1.230 433 Y CA -1.512 56.498 58.100 -0.150 0.000 1.121 433 Y CB 0.707 39.011 38.460 -0.259 0.000 1.328 433 Y HN -0.352 nan 8.280 nan 0.000 0.514 434 L N 2.275 123.610 121.223 0.186 0.000 2.375 434 L HA 0.274 4.614 4.340 0.001 0.000 0.276 434 L C -0.169 176.827 176.870 0.210 0.000 1.162 434 L CA -0.040 54.923 54.840 0.206 0.000 0.991 434 L CB -0.890 41.287 42.059 0.196 0.000 1.315 434 L HN 0.589 nan 8.230 nan 0.000 0.431 435 D N 2.777 123.306 120.400 0.214 0.000 2.116 435 D HA -0.037 4.604 4.640 0.001 0.000 0.193 435 D C 0.506 176.864 176.300 0.096 0.000 0.998 435 D CA 1.880 55.982 54.000 0.169 0.000 0.836 435 D CB 0.098 40.992 40.800 0.157 0.000 0.951 435 D HN 0.612 nan 8.370 nan 0.000 0.449 436 A N -0.777 122.100 122.820 0.094 0.000 2.594 436 A HA 0.693 5.013 4.320 0.001 0.000 0.295 436 A C -1.626 175.960 177.584 0.004 0.000 1.071 436 A CA -0.603 51.416 52.037 -0.031 0.000 0.685 436 A CB 1.369 20.281 19.000 -0.146 0.000 1.285 436 A HN 0.123 nan 8.150 nan 0.000 0.405 437 I N 0.594 121.128 120.570 -0.060 0.000 2.752 437 I HA 0.732 4.902 4.170 0.001 0.000 0.295 437 I C -0.048 175.978 176.117 -0.153 0.000 1.219 437 I CA -0.137 61.155 61.300 -0.013 0.000 1.030 437 I CB 2.217 40.410 38.000 0.322 0.000 1.259 437 I HN 1.077 nan 8.210 nan 0.000 0.423 438 G N 6.252 114.768 108.800 -0.472 0.000 2.866 438 G HA2 0.751 4.711 3.960 0.001 0.000 0.289 438 G HA3 0.751 4.711 3.960 0.001 0.000 0.289 438 G C -1.510 173.016 174.900 -0.624 0.000 1.396 438 G CA -0.759 43.947 45.100 -0.657 0.000 0.848 438 G HN 0.817 nan 8.290 nan 0.000 0.515 439 I N -3.234 117.048 120.570 -0.481 0.000 2.934 439 I HA 0.772 4.943 4.170 0.001 0.000 0.306 439 I C -1.564 174.365 176.117 -0.313 0.000 1.110 439 I CA -1.370 59.686 61.300 -0.407 0.000 1.019 439 I CB 2.600 40.450 38.000 -0.249 0.000 1.227 439 I HN 0.317 nan 8.210 nan 0.000 0.434 440 F N 3.414 123.334 119.950 -0.051 0.000 2.436 440 F HA 0.667 5.195 4.527 0.000 0.000 0.340 440 F C 0.200 175.971 175.800 -0.047 0.000 1.113 440 F CA -0.877 57.108 58.000 -0.025 0.000 1.022 440 F CB 2.118 41.100 39.000 -0.030 0.000 1.128 440 F HN 0.417 nan 8.300 nan 0.000 0.466 441 V N 0.502 120.518 119.914 0.169 0.000 2.960 441 V HA 0.719 4.839 4.120 0.001 0.000 0.315 441 V C -0.976 175.176 176.094 0.095 0.000 1.087 441 V CA -0.995 61.372 62.300 0.112 0.000 0.982 441 V CB 2.154 34.034 31.823 0.095 0.000 1.039 441 V HN 0.751 nan 8.190 nan 0.000 0.437 442 K N 2.241 122.690 120.400 0.083 0.000 2.426 442 K HA 0.619 4.939 4.320 0.001 0.000 0.251 442 K C -2.978 173.659 176.600 0.061 0.000 0.941 442 K CA -2.063 54.258 56.287 0.058 0.000 0.808 442 K CB 2.709 35.233 32.500 0.040 0.000 1.265 442 K HN 0.562 nan 8.250 nan 0.000 0.432 443 P HA 0.103 nan 4.420 nan 0.000 0.265 443 P C -0.992 176.329 177.300 0.036 0.000 1.193 443 P CA 0.500 63.628 63.100 0.047 0.000 0.765 443 P CB 0.528 32.247 31.700 0.031 0.000 0.823 444 D N 0.000 120.431 120.400 0.052 0.000 6.856 444 D HA 0.000 4.640 4.640 0.001 0.000 0.175 444 D CA 0.000 54.017 54.000 0.029 0.000 0.868 444 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 444 D HN 0.000 nan 8.370 nan 0.000 0.683