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 3qgm_1_D DATA FIRST_RESID 3 DATA SEQUENCE PDKKGYIIDI DGVIGKSVTP IPEGVEGVKK LKELGKKIIF VSNNSTRSRR DATA SEQUENCE ILLERLRSFG LEVGEDEILV ATYATARFIA REKPNAKVFT TGEEGLIEEL DATA SEQUENCE RLAGLEIVDY DEAEYLVVGS NRKINFELXT KALRACLRGI RYIATNPDRI DATA SEQUENCE FPAEDGPIPG TGXIIGALYW XTGREPDVVV GKPSEVIXRE ALDILGLDAK DATA SEQUENCE DVAVVGDQID VDVAAGKAIG AETVLVLTGV TTRENLDQXI ERHGLKPDYV DATA SEQUENCE FNSLKDXVEA L 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.292 177.300 -0.013 0.000 1.155 3 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 3 P CB 0.000 31.725 31.700 0.042 0.000 0.726 4 D N 0.621 121.027 120.400 0.011 0.000 2.399 4 D HA 0.371 5.019 4.640 0.012 0.000 0.241 4 D C -0.292 176.019 176.300 0.019 0.000 1.133 4 D CA 0.448 54.470 54.000 0.037 0.000 0.890 4 D CB 0.598 41.415 40.800 0.028 0.000 1.201 4 D HN 0.109 nan 8.370 nan 0.000 0.432 5 K N 1.897 122.316 120.400 0.031 0.000 2.443 5 K HA 0.273 4.601 4.320 0.012 0.000 0.251 5 K C 0.515 177.055 176.600 -0.100 0.000 0.972 5 K CA -0.726 55.476 56.287 -0.141 0.000 0.833 5 K CB 1.498 33.730 32.500 -0.447 0.000 1.317 5 K HN 0.281 nan 8.250 nan 0.000 0.441 6 K N 0.236 120.563 120.400 -0.122 0.000 2.155 6 K HA 0.032 4.359 4.320 0.012 0.000 0.203 6 K C 0.984 177.544 176.600 -0.066 0.000 1.052 6 K CA 0.875 57.128 56.287 -0.056 0.000 0.948 6 K CB 0.228 32.697 32.500 -0.052 0.000 0.728 6 K HN 0.706 nan 8.250 nan 0.000 0.448 7 G N -0.568 108.084 108.800 -0.246 0.000 2.660 7 G HA2 0.534 4.501 3.960 0.012 0.000 0.294 7 G HA3 0.534 4.501 3.960 0.012 0.000 0.294 7 G C -1.867 172.688 174.900 -0.575 0.000 1.369 7 G CA -0.588 44.381 45.100 -0.217 0.000 0.912 7 G HN -0.013 nan 8.290 nan 0.000 0.479 8 Y N 0.131 120.384 120.300 -0.078 0.000 2.373 8 Y HA 0.487 5.044 4.550 0.012 0.000 0.336 8 Y C 0.208 176.040 175.900 -0.113 0.000 0.979 8 Y CA -0.749 57.299 58.100 -0.086 0.000 1.080 8 Y CB 2.255 40.654 38.460 -0.101 0.000 1.190 8 Y HN 0.332 nan 8.280 nan 0.000 0.446 9 I N 5.558 126.135 120.570 0.012 0.000 2.304 9 I HA 0.355 4.532 4.170 0.012 0.000 0.291 9 I C -0.584 175.550 176.117 0.029 0.000 1.018 9 I CA -0.212 61.085 61.300 -0.005 0.000 1.260 9 I CB 0.535 38.534 38.000 -0.002 0.000 1.390 9 I HN 0.466 nan 8.210 nan 0.000 0.475 10 I N 5.291 125.858 120.570 -0.005 0.000 2.410 10 I HA 0.183 4.360 4.170 0.012 0.000 0.286 10 I C -0.221 175.995 176.117 0.165 0.000 1.009 10 I CA -0.765 60.573 61.300 0.063 0.000 1.111 10 I CB 1.659 39.655 38.000 -0.005 0.000 1.262 10 I HN 0.495 nan 8.210 nan 0.000 0.443 11 D N 5.665 126.155 120.400 0.151 0.000 2.488 11 D HA 0.075 4.722 4.640 0.012 0.000 0.238 11 D C 0.777 177.200 176.300 0.205 0.000 1.138 11 D CA 0.501 54.597 54.000 0.159 0.000 0.873 11 D CB 1.089 41.959 40.800 0.116 0.000 1.183 11 D HN 0.415 nan 8.370 nan 0.000 0.458 12 I N 1.592 122.280 120.570 0.198 0.000 2.260 12 I HA -0.041 4.137 4.170 0.012 0.000 0.237 12 I C 0.833 177.034 176.117 0.141 0.000 1.075 12 I CA 0.310 61.715 61.300 0.175 0.000 1.376 12 I CB -0.264 37.807 38.000 0.117 0.000 1.107 12 I HN 0.429 nan 8.210 nan 0.000 0.420 13 D N 0.248 120.725 120.400 0.129 0.000 2.383 13 D HA 0.318 4.966 4.640 0.012 0.000 0.252 13 D C 0.791 177.154 176.300 0.104 0.000 1.166 13 D CA 1.313 55.385 54.000 0.120 0.000 0.879 13 D CB 0.759 41.639 40.800 0.133 0.000 1.164 13 D HN 0.501 nan 8.370 nan 0.000 0.462 14 G N 1.566 110.417 108.800 0.084 0.000 2.176 14 G HA2 -0.270 3.697 3.960 0.012 0.000 0.253 14 G HA3 -0.270 3.697 3.960 0.012 0.000 0.253 14 G C 0.823 175.762 174.900 0.065 0.000 0.979 14 G CA 0.370 45.510 45.100 0.067 0.000 0.641 14 G HN 0.470 nan 8.290 nan 0.000 0.530 15 V N -0.135 119.826 119.914 0.079 0.000 3.054 15 V HA 0.339 4.466 4.120 0.012 0.000 0.227 15 V C 2.155 178.292 176.094 0.072 0.000 1.252 15 V CA 1.172 63.522 62.300 0.083 0.000 1.279 15 V CB -0.028 31.864 31.823 0.116 0.000 1.118 15 V HN 0.189 nan 8.190 nan 0.000 0.504 16 I N -0.095 120.533 120.570 0.096 0.000 3.172 16 I HA 0.420 4.597 4.170 0.012 0.000 0.278 16 I C 1.015 177.134 176.117 0.002 0.000 1.174 16 I CA 1.283 62.632 61.300 0.083 0.000 1.445 16 I CB -0.325 37.765 38.000 0.150 0.000 1.175 16 I HN 0.411 nan 8.210 nan 0.000 0.447 17 G N 0.549 109.388 108.800 0.065 0.000 2.687 17 G HA2 0.434 4.401 3.960 0.012 0.000 0.291 17 G HA3 0.434 4.401 3.960 0.012 0.000 0.291 17 G C -1.188 173.740 174.900 0.047 0.000 1.420 17 G CA -0.510 44.573 45.100 -0.028 0.000 0.796 17 G HN -0.099 nan 8.290 nan 0.000 0.485 18 K N 0.779 121.193 120.400 0.022 0.000 2.483 18 K HA 0.533 4.860 4.320 0.012 0.000 0.256 18 K C 0.533 177.177 176.600 0.073 0.000 0.961 18 K CA 0.350 56.667 56.287 0.051 0.000 0.873 18 K CB 1.117 33.634 32.500 0.027 0.000 1.107 18 K HN 1.092 nan 8.250 nan 0.000 0.432 19 S N 1.772 117.527 115.700 0.091 0.000 3.525 19 S HA -0.273 4.204 4.470 0.012 0.000 0.629 19 S C 1.125 175.814 174.600 0.148 0.000 2.621 19 S CA 1.558 59.809 58.200 0.085 0.000 3.752 19 S CB -1.366 61.868 63.200 0.056 0.000 0.260 19 S HN 0.951 nan 8.310 nan 0.000 1.214 20 V N 0.072 120.061 119.914 0.126 0.000 3.305 20 V HA 0.275 4.402 4.120 0.012 0.000 0.269 20 V C 1.042 177.284 176.094 0.247 0.000 1.157 20 V CA 1.856 64.272 62.300 0.193 0.000 1.157 20 V CB -1.189 30.695 31.823 0.103 0.000 0.772 20 V HN 0.721 nan 8.190 nan 0.000 0.498 21 T N 4.132 118.745 114.554 0.099 0.000 2.806 21 T HA 0.466 4.823 4.350 0.012 0.000 0.290 21 T C -2.519 171.995 174.700 -0.309 0.000 0.966 21 T CA -0.816 61.256 62.100 -0.047 0.000 1.060 21 T CB 1.425 70.268 68.868 -0.042 0.000 0.927 21 T HN 0.360 nan 8.240 nan 0.000 0.485 22 P HA 0.326 nan 4.420 nan 0.000 0.275 22 P C -0.585 176.447 177.300 -0.446 0.000 1.228 22 P CA -0.478 62.013 63.100 -1.016 0.000 0.786 22 P CB 0.465 31.569 31.700 -0.993 0.000 0.927 23 I N 4.595 124.956 120.570 -0.348 0.000 2.291 23 I HA 0.178 4.355 4.170 0.012 0.000 0.290 23 I C -1.458 174.567 176.117 -0.154 0.000 1.050 23 I CA -2.173 59.024 61.300 -0.172 0.000 1.245 23 I CB 1.430 39.374 38.000 -0.092 0.000 1.405 23 I HN 0.225 nan 8.210 nan 0.000 0.478 24 P HA -0.206 nan 4.420 nan 0.000 0.216 24 P C 1.124 178.386 177.300 -0.063 0.000 1.154 24 P CA 1.485 64.528 63.100 -0.095 0.000 0.865 24 P CB 0.218 31.876 31.700 -0.070 0.000 0.789 25 E N -1.170 119.001 120.200 -0.049 0.000 2.208 25 E HA -0.069 4.288 4.350 0.012 0.000 0.193 25 E C 2.213 178.797 176.600 -0.028 0.000 0.988 25 E CA 1.065 57.445 56.400 -0.033 0.000 0.828 25 E CB -0.683 29.005 29.700 -0.021 0.000 0.763 25 E HN 0.277 nan 8.360 nan 0.000 0.478 26 G N 1.265 110.050 108.800 -0.025 0.000 2.414 26 G HA2 -0.226 3.741 3.960 0.012 0.000 0.215 26 G HA3 -0.226 3.741 3.960 0.012 0.000 0.215 26 G C 1.765 176.674 174.900 0.016 0.000 1.188 26 G CA 0.596 45.698 45.100 0.003 0.000 0.783 26 G HN 0.109 nan 8.290 nan 0.000 0.537 27 V N 0.869 120.776 119.914 -0.011 0.000 2.287 27 V HA -0.216 3.912 4.120 0.012 0.000 0.248 27 V C 2.745 178.848 176.094 0.015 0.000 1.053 27 V CA 2.388 64.697 62.300 0.016 0.000 1.027 27 V CB -0.527 31.283 31.823 -0.021 0.000 0.646 27 V HN 0.484 nan 8.190 nan 0.000 0.447 28 E N -0.020 120.174 120.200 -0.011 0.000 2.077 28 E HA -0.156 4.201 4.350 0.012 0.000 0.193 28 E C 2.326 178.912 176.600 -0.024 0.000 0.989 28 E CA 1.189 57.579 56.400 -0.017 0.000 0.800 28 E CB -0.526 29.157 29.700 -0.028 0.000 0.746 28 E HN 0.659 nan 8.360 nan 0.000 0.452 29 G N 1.102 109.883 108.800 -0.031 0.000 2.446 29 G HA2 -0.275 3.692 3.960 0.012 0.000 0.217 29 G HA3 -0.275 3.692 3.960 0.012 0.000 0.217 29 G C 1.756 176.622 174.900 -0.057 0.000 1.168 29 G CA 0.992 46.055 45.100 -0.062 0.000 0.771 29 G HN 0.131 nan 8.290 nan 0.000 0.551 30 V N 0.942 120.862 119.914 0.009 0.000 2.287 30 V HA -0.232 3.895 4.120 0.012 0.000 0.248 30 V C 2.835 178.945 176.094 0.026 0.000 1.053 30 V CA 2.409 64.741 62.300 0.053 0.000 1.027 30 V CB -0.501 31.441 31.823 0.199 0.000 0.646 30 V HN 0.383 nan 8.190 nan 0.000 0.447 31 K N -0.275 120.141 120.400 0.026 0.000 2.032 31 K HA -0.203 4.124 4.320 0.012 0.000 0.209 31 K C 2.313 178.903 176.600 -0.016 0.000 1.048 31 K CA 1.283 57.578 56.287 0.013 0.000 0.927 31 K CB -0.275 32.232 32.500 0.011 0.000 0.712 31 K HN 0.288 nan 8.250 nan 0.000 0.441 32 K N 1.131 121.508 120.400 -0.038 0.000 2.057 32 K HA -0.088 4.240 4.320 0.012 0.000 0.207 32 K C 2.193 178.745 176.600 -0.079 0.000 1.049 32 K CA 1.061 57.313 56.287 -0.059 0.000 0.931 32 K CB -0.389 32.065 32.500 -0.077 0.000 0.714 32 K HN 0.187 nan 8.250 nan 0.000 0.440 33 L N 0.939 122.095 121.223 -0.111 0.000 2.046 33 L HA -0.209 4.138 4.340 0.012 0.000 0.208 33 L C 2.505 179.332 176.870 -0.072 0.000 1.077 33 L CA 1.406 56.157 54.840 -0.148 0.000 0.747 33 L CB -0.279 41.641 42.059 -0.232 0.000 0.896 33 L HN 0.184 nan 8.230 nan 0.000 0.432 34 K N -0.200 120.178 120.400 -0.036 0.000 2.057 34 K HA -0.194 4.134 4.320 0.012 0.000 0.206 34 K C 1.973 178.567 176.600 -0.009 0.000 1.050 34 K CA 1.207 57.489 56.287 -0.007 0.000 0.935 34 K CB -0.083 32.426 32.500 0.015 0.000 0.715 34 K HN 0.313 nan 8.250 nan 0.000 0.439 35 E N 0.807 120.998 120.200 -0.015 0.000 2.114 35 E HA -0.192 4.165 4.350 0.012 0.000 0.199 35 E C 1.655 178.245 176.600 -0.016 0.000 1.008 35 E CA 1.051 57.442 56.400 -0.015 0.000 0.810 35 E CB -0.041 29.646 29.700 -0.021 0.000 0.739 35 E HN 0.228 nan 8.360 nan 0.000 0.456 36 L N -0.414 120.794 121.223 -0.026 0.000 2.610 36 L HA 0.070 4.418 4.340 0.012 0.000 0.232 36 L C 1.129 177.997 176.870 -0.004 0.000 1.149 36 L CA 0.281 55.109 54.840 -0.020 0.000 0.872 36 L CB -0.113 41.924 42.059 -0.036 0.000 0.992 36 L HN 0.286 nan 8.230 nan 0.000 0.447 37 G N 0.379 109.180 108.800 0.000 0.000 2.246 37 G HA2 -0.238 3.729 3.960 0.012 0.000 0.273 37 G HA3 -0.238 3.729 3.960 0.012 0.000 0.273 37 G C 0.066 174.982 174.900 0.026 0.000 1.055 37 G CA -0.032 45.075 45.100 0.011 0.000 0.851 37 G HN 0.147 nan 8.290 nan 0.000 0.500 38 K N 0.146 120.567 120.400 0.035 0.000 2.118 38 K HA 0.457 4.784 4.320 0.012 0.000 0.267 38 K C 0.766 177.409 176.600 0.071 0.000 0.991 38 K CA -0.484 55.857 56.287 0.090 0.000 0.916 38 K CB 1.160 33.752 32.500 0.152 0.000 1.041 38 K HN 0.366 nan 8.250 nan 0.000 0.455 39 K N 1.839 122.284 120.400 0.074 0.000 2.174 39 K HA 0.455 4.783 4.320 0.012 0.000 0.275 39 K C 0.015 176.639 176.600 0.040 0.000 1.015 39 K CA -0.292 56.015 56.287 0.035 0.000 0.933 39 K CB 0.742 33.247 32.500 0.010 0.000 1.025 39 K HN 0.415 nan 8.250 nan 0.000 0.463 40 I N 3.036 123.590 120.570 -0.028 0.000 2.686 40 I HA 0.453 4.630 4.170 0.012 0.000 0.295 40 I C -0.900 175.104 176.117 -0.187 0.000 1.114 40 I CA -0.926 60.296 61.300 -0.129 0.000 1.038 40 I CB 2.006 39.855 38.000 -0.253 0.000 1.238 40 I HN 0.533 nan 8.210 nan 0.000 0.420 41 I N 4.569 124.992 120.570 -0.245 0.000 2.569 41 I HA 0.446 4.623 4.170 0.012 0.000 0.290 41 I C -1.396 174.545 176.117 -0.294 0.000 1.088 41 I CA -0.455 60.727 61.300 -0.197 0.000 1.047 41 I CB 1.769 39.744 38.000 -0.042 0.000 1.237 41 I HN 0.307 nan 8.210 nan 0.000 0.421 42 F N 6.486 126.474 119.950 0.063 0.000 2.394 42 F HA 0.545 5.079 4.527 0.012 0.000 0.340 42 F C 0.018 175.856 175.800 0.063 0.000 1.105 42 F CA -0.456 57.582 58.000 0.062 0.000 1.124 42 F CB 1.503 40.535 39.000 0.053 0.000 1.145 42 F HN -0.015 nan 8.300 nan 0.000 0.505 43 V N 1.998 122.047 119.914 0.225 0.000 2.709 43 V HA 0.647 4.775 4.120 0.012 0.000 0.308 43 V C -0.717 175.464 176.094 0.145 0.000 1.062 43 V CA -0.676 61.714 62.300 0.150 0.000 0.901 43 V CB 2.058 33.938 31.823 0.096 0.000 1.003 43 V HN 0.753 nan 8.190 nan 0.000 0.425 44 S N 2.734 118.507 115.700 0.122 0.000 2.572 44 S HA 0.469 4.946 4.470 0.012 0.000 0.274 44 S C 0.179 174.839 174.600 0.100 0.000 1.150 44 S CA -0.560 57.707 58.200 0.112 0.000 0.944 44 S CB 1.703 64.959 63.200 0.092 0.000 1.071 44 S HN 0.705 nan 8.310 nan 0.000 0.479 45 N N 2.979 121.753 118.700 0.122 0.000 2.368 45 N HA 0.101 4.848 4.740 0.012 0.000 0.176 45 N C 0.367 175.952 175.510 0.126 0.000 1.021 45 N CA 0.356 53.484 53.050 0.130 0.000 0.888 45 N CB -0.278 38.311 38.487 0.170 0.000 0.995 45 N HN 0.784 nan 8.380 nan 0.000 0.437 46 N N 0.513 119.271 118.700 0.096 0.000 2.394 46 N HA -0.073 4.674 4.740 0.012 0.000 0.277 46 N C 0.976 176.441 175.510 -0.075 0.000 1.346 46 N CA -0.067 52.925 53.050 -0.097 0.000 0.910 46 N CB 0.416 38.727 38.487 -0.294 0.000 1.201 46 N HN 0.150 nan 8.380 nan 0.000 0.488 47 S N 1.130 116.803 115.700 -0.045 0.000 2.515 47 S HA -0.132 4.345 4.470 0.012 0.000 0.231 47 S C 1.445 176.013 174.600 -0.052 0.000 0.987 47 S CA 1.109 59.296 58.200 -0.021 0.000 0.936 47 S CB -0.173 63.033 63.200 0.010 0.000 0.766 47 S HN 0.679 nan 8.310 nan 0.000 0.528 48 T N -1.324 113.167 114.554 -0.105 0.000 3.176 48 T HA 0.427 4.784 4.350 0.012 0.000 0.263 48 T C 0.168 174.807 174.700 -0.102 0.000 1.021 48 T CA -0.730 61.311 62.100 -0.098 0.000 0.905 48 T CB -0.202 68.599 68.868 -0.112 0.000 1.057 48 T HN 0.217 nan 8.240 nan 0.000 0.558 49 R N 2.195 122.637 120.500 -0.096 0.000 2.407 49 R HA 0.434 4.781 4.340 0.012 0.000 0.298 49 R C 0.174 176.442 176.300 -0.054 0.000 1.166 49 R CA -0.207 55.844 56.100 -0.082 0.000 1.006 49 R CB 1.362 31.603 30.300 -0.098 0.000 1.145 49 R HN 0.479 nan 8.270 nan 0.000 0.538 50 S N 1.384 117.053 115.700 -0.051 0.000 2.572 50 S HA -0.025 4.452 4.470 0.012 0.000 0.267 50 S C 1.288 175.862 174.600 -0.044 0.000 1.361 50 S CA -0.208 57.966 58.200 -0.042 0.000 1.009 50 S CB 1.192 64.363 63.200 -0.047 0.000 0.888 50 S HN 0.744 nan 8.310 nan 0.000 0.553 51 R N 0.931 121.405 120.500 -0.042 0.000 2.070 51 R HA -0.047 4.300 4.340 0.012 0.000 0.233 51 R C 2.523 178.780 176.300 -0.071 0.000 1.137 51 R CA 1.711 57.780 56.100 -0.052 0.000 0.945 51 R CB -0.266 29.985 30.300 -0.080 0.000 0.845 51 R HN 0.741 nan 8.270 nan 0.000 0.430 52 R N 0.037 120.493 120.500 -0.074 0.000 2.148 52 R HA 0.020 4.368 4.340 0.012 0.000 0.223 52 R C 2.134 178.382 176.300 -0.087 0.000 1.088 52 R CA 0.788 56.841 56.100 -0.079 0.000 0.985 52 R CB -0.231 30.027 30.300 -0.070 0.000 0.880 52 R HN 0.242 nan 8.270 nan 0.000 0.451 53 I N 0.505 121.026 120.570 -0.081 0.000 2.179 53 I HA -0.272 3.905 4.170 0.012 0.000 0.242 53 I C 1.962 178.006 176.117 -0.123 0.000 1.088 53 I CA 1.692 62.937 61.300 -0.091 0.000 1.357 53 I CB -0.588 37.366 38.000 -0.076 0.000 1.051 53 I HN 0.217 nan 8.210 nan 0.000 0.409 54 L N -0.735 120.419 121.223 -0.115 0.000 2.072 54 L HA -0.199 4.148 4.340 0.012 0.000 0.205 54 L C 2.499 179.253 176.870 -0.193 0.000 1.079 54 L CA 0.476 55.227 54.840 -0.149 0.000 0.752 54 L CB -0.582 41.420 42.059 -0.095 0.000 0.906 54 L HN 0.184 nan 8.230 nan 0.000 0.436 55 L N 0.535 121.673 121.223 -0.142 0.000 1.990 55 L HA -0.273 4.074 4.340 0.012 0.000 0.213 55 L C 2.545 179.311 176.870 -0.173 0.000 1.072 55 L CA 1.939 56.696 54.840 -0.139 0.000 0.755 55 L CB -0.759 41.244 42.059 -0.093 0.000 0.889 55 L HN 0.305 nan 8.230 nan 0.000 0.432 56 E N -1.009 119.096 120.200 -0.157 0.000 2.110 56 E HA -0.262 4.096 4.350 0.012 0.000 0.193 56 E C 2.428 178.879 176.600 -0.248 0.000 0.988 56 E CA 1.025 57.327 56.400 -0.163 0.000 0.804 56 E CB -0.094 29.533 29.700 -0.121 0.000 0.745 56 E HN 0.353 nan 8.360 nan 0.000 0.458 57 R N 0.259 120.569 120.500 -0.317 0.000 2.073 57 R HA -0.144 4.203 4.340 0.012 0.000 0.234 57 R C 2.396 178.146 176.300 -0.917 0.000 1.134 57 R CA 1.375 57.144 56.100 -0.553 0.000 0.952 57 R CB -0.265 29.738 30.300 -0.496 0.000 0.850 57 R HN 0.237 nan 8.270 nan 0.000 0.433 58 L N 0.244 121.067 121.223 -0.666 0.000 1.994 58 L HA -0.177 4.171 4.340 0.012 0.000 0.208 58 L C 2.799 179.444 176.870 -0.375 0.000 1.071 58 L CA 1.655 56.139 54.840 -0.592 0.000 0.745 58 L CB -0.433 41.346 42.059 -0.466 0.000 0.892 58 L HN 0.217 nan 8.230 nan 0.000 0.431 59 R N -0.224 120.116 120.500 -0.266 0.000 2.105 59 R HA -0.174 4.174 4.340 0.012 0.000 0.239 59 R C 2.540 178.768 176.300 -0.121 0.000 1.135 59 R CA 1.655 57.667 56.100 -0.146 0.000 0.967 59 R CB -0.545 29.688 30.300 -0.112 0.000 0.861 59 R HN 0.441 nan 8.270 nan 0.000 0.442 60 S N 0.249 115.833 115.700 -0.194 0.000 2.469 60 S HA -0.097 4.381 4.470 0.012 0.000 0.238 60 S C 1.444 176.082 174.600 0.064 0.000 0.998 60 S CA 0.794 58.933 58.200 -0.102 0.000 0.957 60 S CB -0.208 62.909 63.200 -0.138 0.000 0.764 60 S HN 0.191 nan 8.310 nan 0.000 0.514 61 F N 1.881 121.798 119.950 -0.055 0.000 2.780 61 F HA 0.382 4.917 4.527 0.012 0.000 0.299 61 F C 2.123 177.900 175.800 -0.037 0.000 1.146 61 F CA -0.441 57.530 58.000 -0.048 0.000 1.428 61 F CB -0.829 38.133 39.000 -0.064 0.000 1.115 61 F HN 0.450 nan 8.300 nan 0.000 0.583 62 G N 0.288 109.164 108.800 0.128 0.000 2.143 62 G HA2 -0.208 3.759 3.960 0.012 0.000 0.175 62 G HA3 -0.208 3.759 3.960 0.012 0.000 0.175 62 G C -0.040 174.891 174.900 0.052 0.000 1.004 62 G CA -0.380 44.761 45.100 0.068 0.000 0.671 62 G HN 0.220 nan 8.290 nan 0.000 0.512 63 L N 0.488 121.738 121.223 0.045 0.000 2.343 63 L HA 0.579 4.926 4.340 0.012 0.000 0.275 63 L C 0.548 177.426 176.870 0.014 0.000 1.056 63 L CA -0.763 54.099 54.840 0.035 0.000 0.804 63 L CB 1.577 43.652 42.059 0.026 0.000 1.203 63 L HN 0.125 nan 8.230 nan 0.000 0.440 64 E N 1.890 122.110 120.200 0.034 0.000 2.167 64 E HA 0.461 4.818 4.350 0.012 0.000 0.284 64 E C -1.501 175.132 176.600 0.056 0.000 1.016 64 E CA -0.374 56.044 56.400 0.030 0.000 0.817 64 E CB 1.564 31.283 29.700 0.031 0.000 1.080 64 E HN 0.248 nan 8.360 nan 0.000 0.397 65 V N 3.018 122.956 119.914 0.039 0.000 2.668 65 V HA 0.427 4.555 4.120 0.012 0.000 0.304 65 V C 0.410 176.534 176.094 0.049 0.000 1.071 65 V CA -0.943 61.403 62.300 0.077 0.000 0.894 65 V CB 1.929 33.782 31.823 0.050 0.000 1.008 65 V HN 0.762 nan 8.190 nan 0.000 0.425 66 G N 1.774 110.613 108.800 0.066 0.000 2.504 66 G HA2 0.465 4.432 3.960 0.012 0.000 0.288 66 G HA3 0.465 4.432 3.960 0.012 0.000 0.288 66 G C 0.491 175.415 174.900 0.040 0.000 1.182 66 G CA -0.304 44.821 45.100 0.040 0.000 0.894 66 G HN 0.778 nan 8.290 nan 0.000 0.521 67 E N 0.256 120.464 120.200 0.013 0.000 2.268 67 E HA -0.138 4.219 4.350 0.012 0.000 0.195 67 E C 1.239 177.852 176.600 0.021 0.000 0.995 67 E CA 1.054 57.451 56.400 -0.005 0.000 0.836 67 E CB 0.141 29.818 29.700 -0.038 0.000 0.763 67 E HN 0.710 nan 8.360 nan 0.000 0.491 68 D N 0.905 121.330 120.400 0.042 0.000 2.338 68 D HA -0.099 4.548 4.640 0.012 0.000 0.239 68 D C 0.679 177.028 176.300 0.083 0.000 1.095 68 D CA 0.399 54.439 54.000 0.067 0.000 0.888 68 D CB -0.052 40.779 40.800 0.052 0.000 0.899 68 D HN 0.215 nan 8.370 nan 0.000 0.525 69 E N -0.199 120.061 120.200 0.101 0.000 2.660 69 E HA 0.304 4.662 4.350 0.012 0.000 0.216 69 E C -0.207 176.527 176.600 0.222 0.000 0.986 69 E CA -0.224 56.255 56.400 0.131 0.000 1.037 69 E CB 1.309 31.099 29.700 0.150 0.000 1.041 69 E HN 0.266 nan 8.360 nan 0.000 0.480 70 I N 1.239 121.919 120.570 0.184 0.000 2.534 70 I HA 0.309 4.487 4.170 0.012 0.000 0.288 70 I C -1.974 174.263 176.117 0.200 0.000 1.077 70 I CA -1.209 60.214 61.300 0.206 0.000 1.051 70 I CB 1.551 39.636 38.000 0.143 0.000 1.234 70 I HN -0.087 nan 8.210 nan 0.000 0.425 71 L N 8.665 130.011 121.223 0.205 0.000 2.372 71 L HA 0.608 4.955 4.340 0.012 0.000 0.273 71 L C -1.468 175.509 176.870 0.178 0.000 0.989 71 L CA -0.349 54.627 54.840 0.225 0.000 0.841 71 L CB 1.587 43.733 42.059 0.144 0.000 1.225 71 L HN 0.423 nan 8.230 nan 0.000 0.414 72 V N 4.674 124.710 119.914 0.204 0.000 2.713 72 V HA 0.544 4.671 4.120 0.012 0.000 0.307 72 V C 1.332 177.501 176.094 0.125 0.000 1.052 72 V CA 0.331 62.714 62.300 0.139 0.000 0.967 72 V CB 1.803 33.693 31.823 0.112 0.000 1.019 72 V HN 0.942 nan 8.190 nan 0.000 0.459 73 A N 2.840 125.709 122.820 0.081 0.000 1.972 73 A HA -0.138 4.190 4.320 0.012 0.000 0.219 73 A C 2.215 179.830 177.584 0.052 0.000 1.169 73 A CA 2.311 54.378 52.037 0.051 0.000 0.635 73 A CB -0.797 18.230 19.000 0.044 0.000 0.810 73 A HN 1.084 nan 8.150 nan 0.000 0.446 74 T N -3.075 111.522 114.554 0.071 0.000 2.684 74 T HA -0.291 4.067 4.350 0.012 0.000 0.267 74 T C 1.892 176.670 174.700 0.129 0.000 1.036 74 T CA 1.684 63.830 62.100 0.076 0.000 1.148 74 T CB -0.670 68.235 68.868 0.061 0.000 0.863 74 T HN 0.457 nan 8.240 nan 0.000 0.436 75 Y N 2.902 123.208 120.300 0.011 0.000 2.181 75 Y HA 0.137 4.694 4.550 0.012 0.000 0.288 75 Y C 2.767 178.685 175.900 0.030 0.000 1.146 75 Y CA 0.643 58.753 58.100 0.016 0.000 1.164 75 Y CB -1.173 37.297 38.460 0.016 0.000 0.982 75 Y HN 0.329 nan 8.280 nan 0.000 0.515 76 A N -0.762 121.979 122.820 -0.132 0.000 1.898 76 A HA -0.154 4.173 4.320 0.012 0.000 0.216 76 A C 2.259 179.807 177.584 -0.059 0.000 1.181 76 A CA 2.185 54.106 52.037 -0.193 0.000 0.620 76 A CB -1.287 17.655 19.000 -0.097 0.000 0.819 76 A HN 0.495 nan 8.150 nan 0.000 0.442 77 T N 0.536 115.082 114.554 -0.012 0.000 2.684 77 T HA -0.082 4.275 4.350 0.012 0.000 0.267 77 T C 2.246 176.982 174.700 0.059 0.000 1.036 77 T CA 1.783 63.897 62.100 0.023 0.000 1.148 77 T CB -0.548 68.328 68.868 0.014 0.000 0.863 77 T HN 0.607 nan 8.240 nan 0.000 0.436 78 A N 1.744 124.588 122.820 0.040 0.000 1.883 78 A HA -0.156 4.171 4.320 0.012 0.000 0.217 78 A C 2.381 179.972 177.584 0.011 0.000 1.186 78 A CA 1.765 53.824 52.037 0.035 0.000 0.624 78 A CB -0.635 18.416 19.000 0.086 0.000 0.822 78 A HN 0.405 nan 8.150 nan 0.000 0.444 79 R N -1.972 118.510 120.500 -0.030 0.000 2.096 79 R HA -0.187 4.161 4.340 0.012 0.000 0.240 79 R C 2.023 178.308 176.300 -0.026 0.000 1.139 79 R CA 1.886 57.944 56.100 -0.070 0.000 0.952 79 R CB -0.583 29.592 30.300 -0.208 0.000 0.854 79 R HN 0.607 nan 8.270 nan 0.000 0.436 80 F N 1.116 121.002 119.950 -0.107 0.000 2.095 80 F HA -0.202 4.332 4.527 0.012 0.000 0.298 80 F C 1.979 177.736 175.800 -0.073 0.000 1.104 80 F CA 1.598 59.555 58.000 -0.072 0.000 1.232 80 F CB -0.163 38.806 39.000 -0.051 0.000 0.987 80 F HN -0.081 nan 8.300 nan 0.000 0.475 81 I N 0.109 120.727 120.570 0.081 0.000 2.202 81 I HA -0.260 3.917 4.170 0.012 0.000 0.242 81 I C 2.668 178.653 176.117 -0.220 0.000 1.091 81 I CA 1.177 62.383 61.300 -0.155 0.000 1.368 81 I CB -0.911 36.892 38.000 -0.328 0.000 1.058 81 I HN 0.225 nan 8.210 nan 0.000 0.410 82 A N 0.554 123.290 122.820 -0.140 0.000 1.972 82 A HA -0.231 4.096 4.320 0.012 0.000 0.219 82 A C 2.424 179.944 177.584 -0.106 0.000 1.169 82 A CA 1.551 53.525 52.037 -0.104 0.000 0.635 82 A CB -0.641 18.326 19.000 -0.054 0.000 0.810 82 A HN 0.337 nan 8.150 nan 0.000 0.446 83 R N -0.535 119.880 120.500 -0.142 0.000 2.096 83 R HA -0.151 4.196 4.340 0.012 0.000 0.235 83 R C 2.114 178.320 176.300 -0.156 0.000 1.127 83 R CA 1.783 57.791 56.100 -0.153 0.000 0.968 83 R CB -0.147 30.026 30.300 -0.212 0.000 0.861 83 R HN 0.728 nan 8.270 nan 0.000 0.440 84 E N -0.308 119.776 120.200 -0.193 0.000 2.216 84 E HA -0.031 4.327 4.350 0.012 0.000 0.192 84 E C -0.194 176.393 176.600 -0.021 0.000 0.973 84 E CA 0.504 56.821 56.400 -0.137 0.000 0.851 84 E CB 0.527 30.118 29.700 -0.181 0.000 0.804 84 E HN -0.071 nan 8.360 nan 0.000 0.477 85 K N 1.316 121.703 120.400 -0.023 0.000 2.793 85 K HA 0.234 4.561 4.320 0.012 0.000 0.269 85 K C -2.841 173.752 176.600 -0.012 0.000 1.124 85 K CA -1.883 54.423 56.287 0.032 0.000 1.074 85 K CB 1.487 34.087 32.500 0.167 0.000 1.322 85 K HN -0.094 nan 8.250 nan 0.000 0.532 86 P HA -0.021 nan 4.420 nan 0.000 0.266 86 P C -0.708 176.590 177.300 -0.003 0.000 1.195 86 P CA 0.390 63.479 63.100 -0.017 0.000 0.768 86 P CB 0.364 32.058 31.700 -0.011 0.000 0.838 87 N N -1.549 117.147 118.700 -0.008 0.000 2.725 87 N HA -0.201 4.546 4.740 0.012 0.000 0.249 87 N C 0.108 175.631 175.510 0.021 0.000 1.103 87 N CA 1.018 54.072 53.050 0.005 0.000 0.707 87 N CB -1.774 36.720 38.487 0.012 0.000 1.043 87 N HN 0.667 nan 8.380 nan 0.000 0.553 88 A N 0.704 123.528 122.820 0.007 0.000 2.540 88 A HA 0.096 4.424 4.320 0.012 0.000 0.239 88 A C 0.721 178.347 177.584 0.071 0.000 1.061 88 A CA 0.393 52.462 52.037 0.053 0.000 0.758 88 A CB 0.340 19.287 19.000 -0.088 0.000 0.991 88 A HN 0.246 nan 8.150 nan 0.000 0.502 89 K N 1.528 122.007 120.400 0.132 0.000 2.349 89 K HA 0.429 4.756 4.320 0.012 0.000 0.288 89 K C -0.971 175.740 176.600 0.185 0.000 1.058 89 K CA -0.129 56.234 56.287 0.126 0.000 0.953 89 K CB 1.070 33.636 32.500 0.110 0.000 0.997 89 K HN 0.383 nan 8.250 nan 0.000 0.477 90 V N 4.648 124.652 119.914 0.150 0.000 2.588 90 V HA 0.347 4.474 4.120 0.012 0.000 0.304 90 V C -1.068 175.149 176.094 0.204 0.000 1.042 90 V CA -0.936 61.473 62.300 0.182 0.000 0.877 90 V CB 1.343 33.218 31.823 0.087 0.000 0.996 90 V HN 0.598 nan 8.190 nan 0.000 0.425 91 F N 3.790 123.807 119.950 0.112 0.000 2.436 91 F HA 0.748 5.282 4.527 0.012 0.000 0.340 91 F C 0.059 175.911 175.800 0.087 0.000 1.113 91 F CA 0.071 58.125 58.000 0.091 0.000 1.022 91 F CB 1.839 40.901 39.000 0.102 0.000 1.128 91 F HN 0.508 nan 8.300 nan 0.000 0.466 92 T N 2.621 116.616 114.554 -0.930 0.000 2.893 92 T HA 0.307 4.664 4.350 0.012 0.000 0.291 92 T C 0.677 174.861 174.700 -0.860 0.000 1.028 92 T CA 0.063 61.772 62.100 -0.652 0.000 0.995 92 T CB 1.412 70.119 68.868 -0.268 0.000 1.051 92 T HN 0.767 nan 8.240 nan 0.000 0.470 93 T N 0.764 115.073 114.554 -0.409 0.000 3.129 93 T HA 0.329 4.686 4.350 0.012 0.000 0.251 93 T C 1.085 175.712 174.700 -0.122 0.000 1.117 93 T CA 0.120 62.098 62.100 -0.203 0.000 1.034 93 T CB -0.203 68.641 68.868 -0.039 0.000 0.968 93 T HN 0.678 nan 8.240 nan 0.000 0.526 94 G N 0.484 109.207 108.800 -0.129 0.000 2.588 94 G HA2 0.503 4.470 3.960 0.012 0.000 0.281 94 G HA3 0.503 4.470 3.960 0.012 0.000 0.281 94 G C -0.358 174.504 174.900 -0.062 0.000 1.236 94 G CA -0.787 44.272 45.100 -0.069 0.000 0.969 94 G HN 0.430 nan 8.290 nan 0.000 0.504 95 E N -0.977 119.198 120.200 -0.041 0.000 2.351 95 E HA 0.105 4.462 4.350 0.012 0.000 0.255 95 E C 0.971 177.551 176.600 -0.033 0.000 1.188 95 E CA -0.432 55.947 56.400 -0.035 0.000 0.940 95 E CB 1.062 30.743 29.700 -0.031 0.000 1.094 95 E HN 0.551 nan 8.360 nan 0.000 0.474 96 E N 0.826 121.009 120.200 -0.028 0.000 2.130 96 E HA -0.170 4.187 4.350 0.012 0.000 0.196 96 E C 1.817 178.403 176.600 -0.024 0.000 0.998 96 E CA 1.910 58.295 56.400 -0.025 0.000 0.806 96 E CB -0.602 29.085 29.700 -0.021 0.000 0.738 96 E HN 0.686 nan 8.360 nan 0.000 0.459 97 G N 0.505 109.290 108.800 -0.025 0.000 2.440 97 G HA2 -0.256 3.712 3.960 0.012 0.000 0.218 97 G HA3 -0.256 3.712 3.960 0.012 0.000 0.218 97 G C 1.499 176.392 174.900 -0.012 0.000 1.154 97 G CA 0.983 46.070 45.100 -0.022 0.000 0.767 97 G HN 0.364 nan 8.290 nan 0.000 0.552 98 L N 0.690 121.906 121.223 -0.013 0.000 2.056 98 L HA 0.161 4.509 4.340 0.012 0.000 0.207 98 L C 2.656 179.520 176.870 -0.009 0.000 1.078 98 L CA 1.210 56.048 54.840 -0.004 0.000 0.749 98 L CB -0.452 41.600 42.059 -0.012 0.000 0.901 98 L HN 0.261 nan 8.230 nan 0.000 0.433 99 I N -0.406 120.150 120.570 -0.023 0.000 2.208 99 I HA -0.319 3.858 4.170 0.012 0.000 0.245 99 I C 2.508 178.618 176.117 -0.011 0.000 1.097 99 I CA 1.545 62.830 61.300 -0.025 0.000 1.363 99 I CB -0.405 37.577 38.000 -0.031 0.000 1.051 99 I HN 0.389 nan 8.210 nan 0.000 0.413 100 E N 0.517 120.710 120.200 -0.011 0.000 2.049 100 E HA -0.254 4.103 4.350 0.012 0.000 0.198 100 E C 2.159 178.759 176.600 0.000 0.000 1.007 100 E CA 1.372 57.766 56.400 -0.010 0.000 0.809 100 E CB 0.020 29.708 29.700 -0.019 0.000 0.749 100 E HN 0.406 nan 8.360 nan 0.000 0.450 101 E N 0.370 120.578 120.200 0.013 0.000 2.106 101 E HA -0.162 4.195 4.350 0.012 0.000 0.192 101 E C 2.319 178.950 176.600 0.053 0.000 0.984 101 E CA 0.599 57.027 56.400 0.047 0.000 0.806 101 E CB -0.182 29.575 29.700 0.094 0.000 0.750 101 E HN 0.335 nan 8.360 nan 0.000 0.458 102 L N 0.429 121.669 121.223 0.028 0.000 2.046 102 L HA -0.178 4.169 4.340 0.012 0.000 0.208 102 L C 2.702 179.578 176.870 0.011 0.000 1.077 102 L CA 1.278 56.127 54.840 0.014 0.000 0.747 102 L CB -0.398 41.659 42.059 -0.002 0.000 0.896 102 L HN 0.038 nan 8.230 nan 0.000 0.432 103 R N 0.072 120.576 120.500 0.008 0.000 2.073 103 R HA -0.117 4.230 4.340 0.012 0.000 0.234 103 R C 2.308 178.614 176.300 0.009 0.000 1.134 103 R CA 1.178 57.282 56.100 0.006 0.000 0.952 103 R CB -0.510 29.791 30.300 0.002 0.000 0.850 103 R HN 0.328 nan 8.270 nan 0.000 0.433 104 L N 0.324 121.554 121.223 0.012 0.000 2.187 104 L HA -0.128 4.219 4.340 0.012 0.000 0.213 104 L C 2.218 179.106 176.870 0.030 0.000 1.100 104 L CA 1.013 55.862 54.840 0.014 0.000 0.765 104 L CB -0.373 41.688 42.059 0.004 0.000 0.904 104 L HN 0.225 nan 8.230 nan 0.000 0.437 105 A N -0.665 122.180 122.820 0.042 0.000 2.278 105 A HA 0.357 4.684 4.320 0.012 0.000 0.212 105 A C 1.634 179.225 177.584 0.012 0.000 1.213 105 A CA 0.657 52.718 52.037 0.041 0.000 0.840 105 A CB -0.348 18.683 19.000 0.051 0.000 0.866 105 A HN 0.515 nan 8.150 nan 0.000 0.489 106 G N -1.253 107.552 108.800 0.008 0.000 2.157 106 G HA2 -0.185 3.782 3.960 0.012 0.000 0.239 106 G HA3 -0.185 3.782 3.960 0.012 0.000 0.239 106 G C 0.061 174.960 174.900 -0.003 0.000 0.982 106 G CA 0.158 45.259 45.100 0.002 0.000 0.650 106 G HN 0.414 nan 8.290 nan 0.000 0.527 107 L N 0.160 121.379 121.223 -0.007 0.000 2.421 107 L HA 0.591 4.938 4.340 0.012 0.000 0.263 107 L C 0.683 177.557 176.870 0.006 0.000 1.122 107 L CA -0.580 54.254 54.840 -0.011 0.000 0.804 107 L CB 1.141 43.180 42.059 -0.033 0.000 1.150 107 L HN 0.189 nan 8.230 nan 0.000 0.457 108 E N 2.109 122.320 120.200 0.019 0.000 2.134 108 E HA 0.275 4.633 4.350 0.012 0.000 0.278 108 E C -0.868 175.759 176.600 0.045 0.000 0.959 108 E CA -0.849 55.570 56.400 0.030 0.000 0.783 108 E CB 1.180 30.902 29.700 0.036 0.000 1.095 108 E HN 0.314 nan 8.360 nan 0.000 0.399 109 I N 6.177 126.771 120.570 0.040 0.000 2.421 109 I HA 0.065 4.242 4.170 0.012 0.000 0.291 109 I C 0.482 176.647 176.117 0.079 0.000 1.089 109 I CA 0.056 61.388 61.300 0.054 0.000 1.354 109 I CB -0.223 37.796 38.000 0.031 0.000 1.413 109 I HN 0.277 nan 8.210 nan 0.000 0.513 110 V N 3.741 123.729 119.914 0.122 0.000 3.155 110 V HA 0.659 4.787 4.120 0.012 0.000 0.313 110 V C -0.141 176.071 176.094 0.197 0.000 1.162 110 V CA -1.058 61.313 62.300 0.119 0.000 1.048 110 V CB 2.311 34.185 31.823 0.085 0.000 1.092 110 V HN 0.481 nan 8.190 nan 0.000 0.447 111 D N 0.227 120.686 120.400 0.099 0.000 2.358 111 D HA 0.197 4.844 4.640 0.012 0.000 0.244 111 D C 0.849 177.096 176.300 -0.089 0.000 1.163 111 D CA 0.504 54.531 54.000 0.046 0.000 0.945 111 D CB 0.839 41.576 40.800 -0.106 0.000 1.152 111 D HN 0.903 nan 8.370 nan 0.000 0.451 112 Y N 0.269 120.391 120.300 -0.296 0.000 2.241 112 Y HA -0.226 4.333 4.550 0.015 0.000 0.286 112 Y C 1.517 177.305 175.900 -0.185 0.000 1.166 112 Y CA 1.654 59.492 58.100 -0.437 0.000 1.203 112 Y CB -0.536 37.502 38.460 -0.703 0.000 0.977 112 Y HN 0.259 nan 8.280 nan 0.000 0.529 113 D N 0.994 120.970 120.400 -0.706 0.000 2.269 113 D HA -0.198 4.449 4.640 0.012 0.000 0.208 113 D C 1.001 177.191 176.300 -0.183 0.000 0.963 113 D CA 1.453 55.190 54.000 -0.438 0.000 0.864 113 D CB -0.449 39.988 40.800 -0.604 0.000 0.936 113 D HN 0.853 nan 8.370 nan 0.000 0.505 114 E N 0.209 120.326 120.200 -0.138 0.000 2.473 114 E HA 0.351 4.708 4.350 0.012 0.000 0.204 114 E C 0.716 177.328 176.600 0.020 0.000 0.994 114 E CA -0.329 56.043 56.400 -0.047 0.000 0.945 114 E CB 0.322 29.998 29.700 -0.040 0.000 0.990 114 E HN 0.196 nan 8.360 nan 0.000 0.493 115 A N 1.898 124.751 122.820 0.054 0.000 2.445 115 A HA 0.024 4.352 4.320 0.012 0.000 0.242 115 A C 0.681 178.332 177.584 0.112 0.000 1.075 115 A CA -0.111 52.006 52.037 0.133 0.000 0.777 115 A CB 0.344 19.473 19.000 0.215 0.000 1.013 115 A HN 0.224 nan 8.150 nan 0.000 0.493 116 E N -0.125 120.172 120.200 0.162 0.000 2.364 116 E HA 0.079 4.436 4.350 0.012 0.000 0.196 116 E C -0.997 175.596 176.600 -0.012 0.000 0.990 116 E CA 0.571 57.031 56.400 0.100 0.000 0.886 116 E CB 0.288 30.091 29.700 0.173 0.000 0.866 116 E HN 0.718 nan 8.360 nan 0.000 0.493 117 Y N 0.431 120.802 120.300 0.118 0.000 2.425 117 Y HA 0.338 4.895 4.550 0.012 0.000 0.344 117 Y C -0.587 175.419 175.900 0.177 0.000 0.969 117 Y CA -1.312 56.875 58.100 0.145 0.000 1.052 117 Y CB 1.568 40.111 38.460 0.139 0.000 1.215 117 Y HN -0.094 nan 8.280 nan 0.000 0.451 118 L N 4.323 125.734 121.223 0.314 0.000 2.264 118 L HA 0.717 5.064 4.340 0.012 0.000 0.289 118 L C -1.307 175.752 176.870 0.316 0.000 1.044 118 L CA -0.539 54.475 54.840 0.289 0.000 0.807 118 L CB 0.771 42.904 42.059 0.123 0.000 1.192 118 L HN 0.407 nan 8.230 nan 0.000 0.425 119 V N 6.353 126.401 119.914 0.223 0.000 2.350 119 V HA 0.407 4.534 4.120 0.012 0.000 0.285 119 V C -0.229 175.926 176.094 0.101 0.000 1.014 119 V CA -0.653 61.749 62.300 0.171 0.000 0.831 119 V CB 1.566 33.450 31.823 0.100 0.000 1.000 119 V HN 0.536 nan 8.190 nan 0.000 0.433 120 V N 4.723 124.741 119.914 0.172 0.000 2.350 120 V HA 0.822 4.949 4.120 0.012 0.000 0.276 120 V C 0.706 176.857 176.094 0.096 0.000 1.028 120 V CA 0.098 62.485 62.300 0.144 0.000 0.860 120 V CB 1.425 33.413 31.823 0.274 0.000 0.990 120 V HN 0.954 nan 8.190 nan 0.000 0.453 121 G N 2.655 111.482 108.800 0.045 0.000 2.574 121 G HA2 0.506 4.473 3.960 0.012 0.000 0.299 121 G HA3 0.506 4.473 3.960 0.012 0.000 0.299 121 G C -0.521 174.396 174.900 0.028 0.000 1.298 121 G CA -0.522 44.599 45.100 0.035 0.000 0.952 121 G HN 0.586 nan 8.290 nan 0.000 0.477 122 S N -0.224 115.495 115.700 0.033 0.000 2.566 122 S HA 0.252 4.729 4.470 0.012 0.000 0.280 122 S C 0.027 174.628 174.600 0.003 0.000 1.343 122 S CA -0.109 58.107 58.200 0.026 0.000 1.036 122 S CB 0.307 63.522 63.200 0.025 0.000 0.866 122 S HN 0.631 nan 8.310 nan 0.000 0.526 123 N N 1.733 120.437 118.700 0.006 0.000 2.519 123 N HA 0.277 5.024 4.740 0.012 0.000 0.291 123 N C 0.165 175.677 175.510 0.003 0.000 1.107 123 N CA -0.544 52.504 53.050 -0.003 0.000 0.904 123 N CB 1.059 39.544 38.487 -0.004 0.000 1.500 123 N HN 0.593 nan 8.380 nan 0.000 0.510 124 R N 1.250 121.747 120.500 -0.006 0.000 2.285 124 R HA 0.069 4.416 4.340 0.012 0.000 0.213 124 R C 0.280 176.585 176.300 0.007 0.000 1.068 124 R CA 0.875 56.974 56.100 -0.001 0.000 1.004 124 R CB 0.304 30.597 30.300 -0.011 0.000 0.873 124 R HN 0.310 nan 8.270 nan 0.000 0.467 125 K N 0.600 121.005 120.400 0.009 0.000 2.593 125 K HA 0.134 4.461 4.320 0.012 0.000 0.208 125 K C -0.081 176.535 176.600 0.027 0.000 1.051 125 K CA -0.507 55.791 56.287 0.017 0.000 1.111 125 K CB 0.173 32.681 32.500 0.013 0.000 0.849 125 K HN 0.018 nan 8.250 nan 0.000 0.479 126 I N 3.273 123.860 120.570 0.028 0.000 2.872 126 I HA -0.132 4.045 4.170 0.012 0.000 0.291 126 I C 0.065 176.214 176.117 0.053 0.000 1.216 126 I CA 0.492 61.814 61.300 0.037 0.000 1.424 126 I CB 0.198 38.219 38.000 0.035 0.000 1.351 126 I HN 0.403 nan 8.210 nan 0.000 0.592 127 N N 4.589 123.329 118.700 0.066 0.000 3.243 127 N HA 0.157 4.904 4.740 0.012 0.000 0.280 127 N C 0.027 175.613 175.510 0.127 0.000 1.545 127 N CA -0.623 52.489 53.050 0.103 0.000 0.854 127 N CB -0.161 38.386 38.487 0.101 0.000 1.612 127 N HN 0.367 nan 8.380 nan 0.000 0.577 128 F N 0.373 120.334 119.950 0.018 0.000 2.134 128 F HA 0.022 4.555 4.527 0.009 0.000 0.299 128 F C 2.258 178.065 175.800 0.011 0.000 1.097 128 F CA 2.019 60.025 58.000 0.011 0.000 1.264 128 F CB 0.043 39.047 39.000 0.006 0.000 1.001 128 F HN 0.804 nan 8.300 nan 0.000 0.479 129 E N 0.539 120.816 120.200 0.128 0.000 2.058 129 E HA -0.194 4.163 4.350 0.012 0.000 0.194 129 E C 1.238 177.829 176.600 -0.015 0.000 0.997 129 E CA 0.699 57.126 56.400 0.045 0.000 0.801 129 E CB -0.307 29.455 29.700 0.103 0.000 0.746 129 E HN 0.338 nan 8.360 nan 0.000 0.450 133 K N 2.130 122.291 120.400 -0.399 0.000 2.026 133 K HA 0.156 4.483 4.320 0.012 0.000 0.208 133 K C 2.520 178.770 176.600 -0.583 0.000 1.048 133 K CA 1.484 57.388 56.287 -0.638 0.000 0.929 133 K CB -0.235 32.035 32.500 -0.382 0.000 0.713 133 K HN 0.338 nan 8.250 nan 0.000 0.439 134 A N 1.590 124.313 122.820 -0.162 0.000 1.908 134 A HA -0.183 4.144 4.320 0.012 0.000 0.218 134 A C 2.150 179.624 177.584 -0.182 0.000 1.181 134 A CA 1.401 53.427 52.037 -0.019 0.000 0.627 134 A CB -0.621 18.427 19.000 0.081 0.000 0.818 134 A HN 0.275 nan 8.150 nan 0.000 0.445 135 L N -0.177 120.910 121.223 -0.226 0.000 2.012 135 L HA -0.154 4.193 4.340 0.012 0.000 0.210 135 L C 2.401 179.126 176.870 -0.242 0.000 1.073 135 L CA 2.179 56.893 54.840 -0.211 0.000 0.748 135 L CB -0.564 41.368 42.059 -0.212 0.000 0.891 135 L HN 0.359 nan 8.230 nan 0.000 0.431 136 R N -0.547 119.727 120.500 -0.377 0.000 2.092 136 R HA -0.022 4.326 4.340 0.012 0.000 0.231 136 R C 2.295 178.474 176.300 -0.202 0.000 1.119 136 R CA 1.088 56.969 56.100 -0.365 0.000 0.970 136 R CB -0.614 29.238 30.300 -0.746 0.000 0.864 136 R HN 0.547 nan 8.270 nan 0.000 0.440 137 A N 0.617 123.304 122.820 -0.222 0.000 1.877 137 A HA -0.235 4.092 4.320 0.012 0.000 0.216 137 A C 2.371 179.908 177.584 -0.079 0.000 1.186 137 A CA 1.590 53.579 52.037 -0.080 0.000 0.620 137 A CB -1.109 17.854 19.000 -0.061 0.000 0.822 137 A HN 0.528 nan 8.150 nan 0.000 0.443 138 C N -0.573 118.641 119.300 -0.143 0.000 2.432 138 C HA -0.056 4.411 4.460 0.012 0.000 0.277 138 C C 2.639 177.583 174.990 -0.076 0.000 1.249 138 C CA 1.219 60.143 59.018 -0.157 0.000 1.725 138 C CB -1.593 26.013 27.740 -0.224 0.000 2.028 138 C HN 0.595 nan 8.230 nan 0.000 0.477 139 L N 0.222 121.398 121.223 -0.079 0.000 2.191 139 L HA -0.101 4.246 4.340 0.012 0.000 0.212 139 L C 2.820 179.674 176.870 -0.027 0.000 1.103 139 L CA 1.298 56.108 54.840 -0.051 0.000 0.769 139 L CB -0.600 41.421 42.059 -0.063 0.000 0.908 139 L HN 0.338 nan 8.230 nan 0.000 0.438 140 R N -0.066 120.422 120.500 -0.021 0.000 2.237 140 R HA -0.054 4.293 4.340 0.012 0.000 0.219 140 R C 1.536 177.836 176.300 0.000 0.000 1.080 140 R CA 0.750 56.849 56.100 -0.002 0.000 0.995 140 R CB -0.213 30.095 30.300 0.013 0.000 0.875 140 R HN 0.508 nan 8.270 nan 0.000 0.462 141 G N 1.427 110.229 108.800 0.003 0.000 2.157 141 G HA2 -0.274 3.694 3.960 0.012 0.000 0.248 141 G HA3 -0.274 3.694 3.960 0.012 0.000 0.248 141 G C 0.401 175.312 174.900 0.018 0.000 0.979 141 G CA 0.300 45.410 45.100 0.016 0.000 0.650 141 G HN 0.456 nan 8.290 nan 0.000 0.529 142 I N -1.512 119.064 120.570 0.010 0.000 2.993 142 I HA 0.556 4.733 4.170 0.012 0.000 0.286 142 I C 0.956 177.078 176.117 0.009 0.000 1.215 142 I CA -0.823 60.471 61.300 -0.011 0.000 1.393 142 I CB 0.421 38.418 38.000 -0.005 0.000 1.371 142 I HN 0.156 nan 8.210 nan 0.000 0.602 143 R N 2.833 123.279 120.500 -0.091 0.000 2.585 143 R HA 0.031 4.378 4.340 0.012 0.000 0.275 143 R C -1.342 175.026 176.300 0.113 0.000 1.018 143 R CA 0.174 56.227 56.100 -0.078 0.000 1.072 143 R CB 0.242 30.301 30.300 -0.402 0.000 0.953 143 R HN 0.670 nan 8.270 nan 0.000 0.419 144 Y N 6.942 127.264 120.300 0.036 0.000 2.329 144 Y HA 0.396 4.953 4.550 0.012 0.000 0.328 144 Y C -1.534 174.425 175.900 0.099 0.000 0.992 144 Y CA -1.757 56.396 58.100 0.089 0.000 1.151 144 Y CB 0.917 39.418 38.460 0.069 0.000 1.150 144 Y HN 0.355 nan 8.280 nan 0.000 0.450 145 I N 5.672 126.446 120.570 0.341 0.000 2.433 145 I HA 0.693 4.870 4.170 0.012 0.000 0.292 145 I C -0.141 176.050 176.117 0.125 0.000 1.001 145 I CA -0.966 60.404 61.300 0.117 0.000 1.119 145 I CB 1.204 39.299 38.000 0.159 0.000 1.289 145 I HN 0.769 nan 8.210 nan 0.000 0.438 146 A N 3.544 126.349 122.820 -0.025 0.000 2.337 146 A HA 0.593 4.921 4.320 0.012 0.000 0.329 146 A C 1.007 178.584 177.584 -0.010 0.000 1.146 146 A CA -0.189 51.865 52.037 0.028 0.000 0.800 146 A CB 0.937 19.932 19.000 -0.008 0.000 1.220 146 A HN 0.863 nan 8.150 nan 0.000 0.472 147 T N -0.439 114.129 114.554 0.024 0.000 2.821 147 T HA -0.010 4.347 4.350 0.012 0.000 0.267 147 T C 0.557 175.261 174.700 0.006 0.000 1.046 147 T CA 1.148 63.254 62.100 0.010 0.000 1.139 147 T CB -0.493 68.392 68.868 0.030 0.000 0.871 147 T HN 0.995 nan 8.240 nan 0.000 0.454 148 N N 0.109 118.823 118.700 0.024 0.000 3.043 148 N HA 0.210 4.957 4.740 0.012 0.000 0.243 148 N C -3.267 172.264 175.510 0.034 0.000 1.347 148 N CA -1.487 51.583 53.050 0.032 0.000 0.896 148 N CB 1.447 39.984 38.487 0.083 0.000 1.501 148 N HN -0.026 nan 8.380 nan 0.000 0.504 149 P HA 0.180 nan 4.420 nan 0.000 0.267 149 P C -0.847 176.454 177.300 0.002 0.000 1.289 149 P CA 0.200 63.300 63.100 -0.000 0.000 0.866 149 P CB 0.197 31.878 31.700 -0.032 0.000 1.309 150 D N 0.713 121.118 120.400 0.009 0.000 2.493 150 D HA 0.043 4.690 4.640 0.012 0.000 0.240 150 D C 1.407 177.689 176.300 -0.029 0.000 1.142 150 D CA 0.366 54.319 54.000 -0.078 0.000 0.872 150 D CB 0.813 41.479 40.800 -0.223 0.000 1.173 150 D HN -0.004 nan 8.370 nan 0.000 0.467 151 R N 1.684 122.141 120.500 -0.072 0.000 2.140 151 R HA 0.277 4.624 4.340 0.012 0.000 0.213 151 R C 0.245 176.543 176.300 -0.003 0.000 1.059 151 R CA 0.486 56.576 56.100 -0.017 0.000 1.000 151 R CB 0.291 30.576 30.300 -0.026 0.000 0.910 151 R HN 0.463 nan 8.270 nan 0.000 0.455 152 I N 0.008 120.526 120.570 -0.087 0.000 2.656 152 I HA 0.263 4.441 4.170 0.012 0.000 0.292 152 I C -1.281 174.727 176.117 -0.182 0.000 1.144 152 I CA -0.809 60.466 61.300 -0.042 0.000 1.038 152 I CB 2.542 40.519 38.000 -0.039 0.000 1.244 152 I HN -0.181 nan 8.210 nan 0.000 0.420 153 F N 5.585 125.545 119.950 0.016 0.000 2.495 153 F HA 0.515 5.049 4.527 0.011 0.000 0.327 153 F C -2.196 173.614 175.800 0.017 0.000 1.103 153 F CA -2.129 55.881 58.000 0.017 0.000 0.949 153 F CB 1.788 40.799 39.000 0.017 0.000 1.142 153 F HN 0.126 nan 8.300 nan 0.000 0.457 154 P HA 0.305 nan 4.420 nan 0.000 0.271 154 P C -1.058 176.326 177.300 0.139 0.000 1.220 154 P CA -0.013 63.156 63.100 0.115 0.000 0.768 154 P CB 0.925 32.673 31.700 0.081 0.000 0.848 155 A N 2.380 125.258 122.820 0.096 0.000 2.389 155 A HA 0.430 4.757 4.320 0.012 0.000 0.293 155 A C 1.284 178.898 177.584 0.051 0.000 1.186 155 A CA -0.426 51.654 52.037 0.073 0.000 0.828 155 A CB 0.734 19.771 19.000 0.062 0.000 1.369 155 A HN 0.440 nan 8.150 nan 0.000 0.446 156 E N -0.461 119.762 120.200 0.039 0.000 2.047 156 E HA -0.168 4.189 4.350 0.012 0.000 0.191 156 E C 0.578 177.193 176.600 0.025 0.000 0.987 156 E CA 1.744 58.161 56.400 0.030 0.000 0.799 156 E CB -0.043 29.672 29.700 0.024 0.000 0.752 156 E HN 0.672 nan 8.360 nan 0.000 0.449 157 D N -0.476 119.939 120.400 0.024 0.000 2.309 157 D HA 0.079 4.727 4.640 0.012 0.000 0.212 157 D C 0.547 176.861 176.300 0.023 0.000 0.968 157 D CA 1.283 55.296 54.000 0.021 0.000 0.882 157 D CB 0.442 41.253 40.800 0.018 0.000 0.918 157 D HN 0.331 nan 8.370 nan 0.000 0.503 158 G N -1.001 107.817 108.800 0.030 0.000 2.346 158 G HA2 0.018 3.985 3.960 0.012 0.000 0.294 158 G HA3 0.018 3.985 3.960 0.012 0.000 0.294 158 G C -2.817 172.110 174.900 0.044 0.000 1.294 158 G CA -1.132 43.987 45.100 0.032 0.000 0.962 158 G HN -0.186 nan 8.290 nan 0.000 0.508 159 P HA 0.435 nan 4.420 nan 0.000 0.265 159 P C 0.028 177.365 177.300 0.062 0.000 1.193 159 P CA 0.192 63.324 63.100 0.053 0.000 0.765 159 P CB 0.400 32.120 31.700 0.034 0.000 0.823 160 I N 0.060 120.686 120.570 0.094 0.000 2.785 160 I HA 0.695 4.872 4.170 0.012 0.000 0.302 160 I C -2.866 173.324 176.117 0.122 0.000 1.069 160 I CA -3.598 57.757 61.300 0.092 0.000 1.045 160 I CB 2.277 40.327 38.000 0.084 0.000 1.236 160 I HN 0.022 nan 8.210 nan 0.000 0.429 161 P HA 0.231 nan 4.420 nan 0.000 0.268 161 P C -0.116 177.289 177.300 0.175 0.000 1.205 161 P CA 0.134 63.298 63.100 0.107 0.000 0.771 161 P CB 0.844 32.587 31.700 0.072 0.000 0.858 162 G N 0.768 109.701 108.800 0.221 0.000 2.795 162 G HA2 0.254 4.221 3.960 0.012 0.000 0.267 162 G HA3 0.254 4.221 3.960 0.012 0.000 0.267 162 G C 0.844 175.848 174.900 0.175 0.000 1.362 162 G CA -0.314 44.969 45.100 0.305 0.000 1.048 162 G HN 0.327 nan 8.290 nan 0.000 0.547 163 T N 0.421 115.083 114.554 0.179 0.000 2.803 163 T HA 0.020 4.377 4.350 0.012 0.000 0.269 163 T C 1.736 176.499 174.700 0.105 0.000 1.052 163 T CA 1.133 63.306 62.100 0.121 0.000 1.136 163 T CB -0.602 68.335 68.868 0.115 0.000 0.864 163 T HN 0.734 nan 8.240 nan 0.000 0.467 167 I N 2.237 122.908 120.570 0.169 0.000 2.208 167 I HA -0.196 3.981 4.170 0.012 0.000 0.245 167 I C 2.567 178.825 176.117 0.236 0.000 1.097 167 I CA 2.344 63.781 61.300 0.227 0.000 1.363 167 I CB -0.455 37.637 38.000 0.153 0.000 1.051 167 I HN 0.389 nan 8.210 nan 0.000 0.413 168 G N 0.215 109.123 108.800 0.181 0.000 2.402 168 G HA2 -0.204 3.763 3.960 0.012 0.000 0.216 168 G HA3 -0.204 3.763 3.960 0.012 0.000 0.216 168 G C 1.859 176.923 174.900 0.272 0.000 1.162 168 G CA 0.781 46.014 45.100 0.222 0.000 0.777 168 G HN 0.491 nan 8.290 nan 0.000 0.539 169 A N 0.651 123.574 122.820 0.172 0.000 1.877 169 A HA 0.078 4.405 4.320 0.012 0.000 0.216 169 A C 2.452 180.145 177.584 0.182 0.000 1.186 169 A CA 1.337 53.459 52.037 0.141 0.000 0.620 169 A CB -0.466 18.578 19.000 0.073 0.000 0.822 169 A HN 0.345 nan 8.150 nan 0.000 0.443 170 L N -2.074 119.251 121.223 0.169 0.000 2.046 170 L HA -0.191 4.156 4.340 0.012 0.000 0.208 170 L C 2.621 179.608 176.870 0.196 0.000 1.077 170 L CA 1.857 56.779 54.840 0.137 0.000 0.747 170 L CB -0.765 41.351 42.059 0.095 0.000 0.896 170 L HN 0.611 nan 8.230 nan 0.000 0.432 171 Y N 0.052 120.465 120.300 0.188 0.000 2.081 171 Y HA -0.278 4.281 4.550 0.014 0.000 0.280 171 Y C 1.590 177.600 175.900 0.183 0.000 1.163 171 Y CA 0.751 58.958 58.100 0.179 0.000 1.135 171 Y CB -0.339 38.229 38.460 0.181 0.000 0.970 171 Y HN 0.081 nan 8.280 nan 0.000 0.498 175 G N 2.196 110.837 108.800 -0.266 0.000 2.205 175 G HA2 -0.274 3.693 3.960 0.012 0.000 0.261 175 G HA3 -0.274 3.693 3.960 0.012 0.000 0.261 175 G C 0.079 175.001 174.900 0.037 0.000 0.980 175 G CA 0.270 45.210 45.100 -0.266 0.000 0.632 175 G HN 0.837 nan 8.290 nan 0.000 0.533 176 R N 1.038 121.613 120.500 0.125 0.000 2.265 176 R HA 0.501 4.848 4.340 0.012 0.000 0.314 176 R C 0.122 176.666 176.300 0.405 0.000 1.053 176 R CA -0.303 55.948 56.100 0.251 0.000 0.931 176 R CB 1.010 31.461 30.300 0.251 0.000 1.024 176 R HN 0.462 nan 8.270 nan 0.000 0.457 177 E N 3.112 123.484 120.200 0.286 0.000 2.250 177 E HA 0.253 4.610 4.350 0.012 0.000 0.265 177 E C -2.240 174.257 176.600 -0.172 0.000 1.033 177 E CA -2.111 54.361 56.400 0.120 0.000 0.888 177 E CB 0.872 30.577 29.700 0.007 0.000 1.151 177 E HN 0.264 nan 8.360 nan 0.000 0.412 178 P HA -0.076 nan 4.420 nan 0.000 0.265 178 P C -0.281 176.766 177.300 -0.423 0.000 1.187 178 P CA 0.317 62.812 63.100 -1.008 0.000 0.766 178 P CB 0.469 31.757 31.700 -0.687 0.000 0.820 179 D N 0.781 120.996 120.400 -0.308 0.000 2.183 179 D HA -0.022 4.625 4.640 0.012 0.000 0.203 179 D C 0.374 176.608 176.300 -0.109 0.000 0.969 179 D CA 1.420 55.357 54.000 -0.106 0.000 0.842 179 D CB 0.220 41.016 40.800 -0.006 0.000 0.957 179 D HN 0.103 nan 8.370 nan 0.000 0.484 180 V N 0.904 120.717 119.914 -0.169 0.000 2.733 180 V HA 0.235 4.362 4.120 0.012 0.000 0.306 180 V C -0.390 175.558 176.094 -0.244 0.000 1.084 180 V CA -0.853 61.324 62.300 -0.206 0.000 0.905 180 V CB 2.942 34.585 31.823 -0.300 0.000 1.010 180 V HN -0.302 nan 8.190 nan 0.000 0.424 181 V N 5.319 125.104 119.914 -0.216 0.000 2.370 181 V HA 0.297 4.424 4.120 0.012 0.000 0.283 181 V C 0.817 176.795 176.094 -0.194 0.000 1.023 181 V CA -0.098 62.095 62.300 -0.178 0.000 0.857 181 V CB 1.557 33.302 31.823 -0.129 0.000 0.985 181 V HN 0.714 nan 8.190 nan 0.000 0.443 182 V N 4.005 123.806 119.914 -0.188 0.000 2.346 182 V HA 0.084 4.211 4.120 0.012 0.000 0.244 182 V C 1.668 177.705 176.094 -0.096 0.000 1.037 182 V CA 1.635 63.823 62.300 -0.186 0.000 1.029 182 V CB -0.681 31.040 31.823 -0.172 0.000 0.663 182 V HN 0.916 nan 8.190 nan 0.000 0.454 183 G N -0.204 108.563 108.800 -0.055 0.000 2.651 183 G HA2 0.253 4.220 3.960 0.012 0.000 0.260 183 G HA3 0.253 4.220 3.960 0.012 0.000 0.260 183 G C -0.297 174.590 174.900 -0.021 0.000 1.216 183 G CA -0.439 44.652 45.100 -0.016 0.000 0.913 183 G HN 0.368 nan 8.290 nan 0.000 0.535 184 K N 1.003 121.401 120.400 -0.003 0.000 2.382 184 K HA 0.163 4.490 4.320 0.012 0.000 0.275 184 K C -1.496 175.088 176.600 -0.027 0.000 1.009 184 K CA -0.909 55.371 56.287 -0.013 0.000 0.970 184 K CB 1.249 33.749 32.500 0.001 0.000 0.934 184 K HN 0.245 nan 8.250 nan 0.000 0.479 185 P HA -0.020 nan 4.420 nan 0.000 0.257 185 P C -0.296 176.982 177.300 -0.035 0.000 1.325 185 P CA 0.033 63.110 63.100 -0.037 0.000 0.850 185 P CB 0.466 32.138 31.700 -0.048 0.000 1.324 186 S N 1.819 117.494 115.700 -0.042 0.000 2.558 186 S HA -0.041 4.436 4.470 0.012 0.000 0.287 186 S C 1.610 176.188 174.600 -0.037 0.000 1.321 186 S CA -0.184 57.987 58.200 -0.049 0.000 1.048 186 S CB 0.349 63.505 63.200 -0.073 0.000 0.844 186 S HN 0.166 nan 8.310 nan 0.000 0.512 187 E N 3.862 124.043 120.200 -0.031 0.000 2.418 187 E HA -0.062 4.295 4.350 0.012 0.000 0.197 187 E C 1.863 178.455 176.600 -0.013 0.000 1.026 187 E CA 0.606 56.996 56.400 -0.016 0.000 0.862 187 E CB -0.634 29.062 29.700 -0.007 0.000 0.799 187 E HN 0.491 nan 8.360 nan 0.000 0.518 188 V N 2.162 122.057 119.914 -0.033 0.000 2.261 188 V HA -0.159 3.968 4.120 0.012 0.000 0.246 188 V C 2.088 178.175 176.094 -0.012 0.000 1.047 188 V CA 1.417 63.702 62.300 -0.026 0.000 1.015 188 V CB -0.438 31.301 31.823 -0.140 0.000 0.642 188 V HN 0.273 nan 8.190 nan 0.000 0.446 192 E N 1.251 121.451 120.200 0.000 0.000 2.110 192 E HA -0.083 4.274 4.350 0.012 0.000 0.193 192 E C 1.719 178.309 176.600 -0.018 0.000 0.988 192 E CA 1.508 57.896 56.400 -0.019 0.000 0.804 192 E CB -0.025 29.647 29.700 -0.047 0.000 0.745 192 E HN 0.391 nan 8.360 nan 0.000 0.458 193 A N 1.425 124.240 122.820 -0.008 0.000 1.898 193 A HA -0.100 4.228 4.320 0.012 0.000 0.216 193 A C 2.386 179.966 177.584 -0.006 0.000 1.181 193 A CA 0.870 52.907 52.037 0.000 0.000 0.620 193 A CB -0.656 18.346 19.000 0.004 0.000 0.819 193 A HN 0.144 nan 8.150 nan 0.000 0.442 194 L N -0.586 120.631 121.223 -0.010 0.000 2.046 194 L HA -0.205 4.143 4.340 0.012 0.000 0.208 194 L C 2.426 179.290 176.870 -0.010 0.000 1.077 194 L CA 1.685 56.516 54.840 -0.015 0.000 0.747 194 L CB -0.646 41.404 42.059 -0.015 0.000 0.896 194 L HN 0.413 nan 8.230 nan 0.000 0.432 195 D N 0.702 121.098 120.400 -0.007 0.000 2.087 195 D HA -0.213 4.435 4.640 0.012 0.000 0.192 195 D C 2.140 178.440 176.300 0.001 0.000 0.993 195 D CA 1.604 55.600 54.000 -0.006 0.000 0.828 195 D CB -0.078 40.716 40.800 -0.010 0.000 0.968 195 D HN 0.199 nan 8.370 nan 0.000 0.448 196 I N 0.101 120.675 120.570 0.007 0.000 2.091 196 I HA -0.302 3.876 4.170 0.012 0.000 0.239 196 I C 2.575 178.702 176.117 0.015 0.000 1.061 196 I CA 0.911 62.225 61.300 0.023 0.000 1.317 196 I CB -0.334 37.693 38.000 0.045 0.000 1.031 196 I HN 0.119 nan 8.210 nan 0.000 0.401 197 L N 0.485 121.710 121.223 0.004 0.000 2.189 197 L HA -0.166 4.181 4.340 0.012 0.000 0.214 197 L C 1.674 178.540 176.870 -0.007 0.000 1.097 197 L CA 1.112 55.948 54.840 -0.006 0.000 0.764 197 L CB -0.965 41.080 42.059 -0.023 0.000 0.900 197 L HN 0.637 nan 8.230 nan 0.000 0.436 198 G N 0.182 108.978 108.800 -0.006 0.000 2.198 198 G HA2 -0.283 3.684 3.960 0.012 0.000 0.260 198 G HA3 -0.283 3.684 3.960 0.012 0.000 0.260 198 G C -0.080 174.812 174.900 -0.014 0.000 1.025 198 G CA 0.211 45.306 45.100 -0.007 0.000 0.769 198 G HN 0.269 nan 8.290 nan 0.000 0.507 199 L N -0.528 120.683 121.223 -0.021 0.000 2.333 199 L HA 0.584 4.931 4.340 0.012 0.000 0.263 199 L C -0.285 176.568 176.870 -0.029 0.000 1.014 199 L CA -1.385 53.438 54.840 -0.029 0.000 0.820 199 L CB 1.477 43.510 42.059 -0.045 0.000 1.352 199 L HN -0.090 nan 8.230 nan 0.000 0.421 200 D N 0.281 120.664 120.400 -0.029 0.000 2.329 200 D HA 0.238 4.885 4.640 0.012 0.000 0.246 200 D C 0.680 176.959 176.300 -0.035 0.000 1.111 200 D CA -0.063 53.921 54.000 -0.026 0.000 0.941 200 D CB 1.865 42.653 40.800 -0.021 0.000 1.169 200 D HN 0.639 nan 8.370 nan 0.000 0.441 201 A N 2.022 124.824 122.820 -0.029 0.000 2.019 201 A HA -0.232 4.095 4.320 0.012 0.000 0.219 201 A C 1.789 179.351 177.584 -0.037 0.000 1.164 201 A CA 1.887 53.904 52.037 -0.033 0.000 0.644 201 A CB -0.490 18.498 19.000 -0.021 0.000 0.805 201 A HN 0.660 nan 8.150 nan 0.000 0.449 202 K N -0.614 119.768 120.400 -0.030 0.000 2.280 202 K HA -0.110 4.218 4.320 0.012 0.000 0.202 202 K C 0.251 176.825 176.600 -0.043 0.000 1.047 202 K CA 1.709 57.980 56.287 -0.027 0.000 0.942 202 K CB -0.103 32.387 32.500 -0.017 0.000 0.739 202 K HN 0.254 nan 8.250 nan 0.000 0.457 203 D N 0.807 121.171 120.400 -0.060 0.000 2.368 203 D HA 0.123 4.770 4.640 0.012 0.000 0.218 203 D C -0.675 175.532 176.300 -0.155 0.000 1.112 203 D CA 0.080 54.029 54.000 -0.085 0.000 0.834 203 D CB 0.787 41.546 40.800 -0.067 0.000 0.953 203 D HN -0.003 nan 8.370 nan 0.000 0.505 204 V N 0.588 120.405 119.914 -0.161 0.000 2.789 204 V HA 0.677 4.805 4.120 0.012 0.000 0.311 204 V C -0.348 175.609 176.094 -0.228 0.000 1.073 204 V CA -1.159 60.993 62.300 -0.247 0.000 0.921 204 V CB 2.158 33.886 31.823 -0.158 0.000 1.009 204 V HN 0.051 nan 8.190 nan 0.000 0.426 205 A N 3.197 125.808 122.820 -0.348 0.000 2.324 205 A HA 0.852 5.180 4.320 0.012 0.000 0.330 205 A C -0.776 176.790 177.584 -0.030 0.000 1.165 205 A CA -0.554 51.406 52.037 -0.129 0.000 0.813 205 A CB 1.482 20.453 19.000 -0.049 0.000 1.197 205 A HN 0.693 nan 8.150 nan 0.000 0.484 206 V N 2.902 122.838 119.914 0.037 0.000 2.370 206 V HA 0.411 4.539 4.120 0.012 0.000 0.279 206 V C -0.324 175.832 176.094 0.103 0.000 1.029 206 V CA -0.324 62.010 62.300 0.057 0.000 0.870 206 V CB 1.222 33.067 31.823 0.037 0.000 0.984 206 V HN 0.615 nan 8.190 nan 0.000 0.451 207 V N 4.395 124.377 119.914 0.114 0.000 2.448 207 V HA 0.984 5.111 4.120 0.012 0.000 0.295 207 V C 0.533 176.690 176.094 0.106 0.000 1.025 207 V CA 0.084 62.461 62.300 0.129 0.000 0.859 207 V CB 1.297 33.204 31.823 0.139 0.000 0.988 207 V HN 1.037 nan 8.190 nan 0.000 0.431 208 G N 2.684 111.544 108.800 0.100 0.000 2.619 208 G HA2 0.516 4.483 3.960 0.012 0.000 0.305 208 G HA3 0.516 4.483 3.960 0.012 0.000 0.305 208 G C -0.627 174.319 174.900 0.076 0.000 1.330 208 G CA 0.187 45.337 45.100 0.084 0.000 0.789 208 G HN 0.574 nan 8.290 nan 0.000 0.487 209 D N -1.391 119.045 120.400 0.061 0.000 2.469 209 D HA 0.117 4.764 4.640 0.012 0.000 0.213 209 D C 0.085 176.402 176.300 0.028 0.000 1.135 209 D CA 0.224 54.255 54.000 0.051 0.000 0.834 209 D CB 0.660 41.494 40.800 0.056 0.000 1.009 209 D HN 0.373 nan 8.370 nan 0.000 0.507 210 Q N 0.362 120.165 119.800 0.006 0.000 2.304 210 Q HA 0.418 4.766 4.340 0.012 0.000 0.270 210 Q C 0.850 176.805 176.000 -0.076 0.000 1.035 210 Q CA -0.567 55.212 55.803 -0.041 0.000 0.781 210 Q CB 2.986 31.682 28.738 -0.070 0.000 1.261 210 Q HN -0.060 nan 8.270 nan 0.000 0.444 211 I N 1.534 122.042 120.570 -0.103 0.000 2.202 211 I HA -0.264 3.913 4.170 0.012 0.000 0.242 211 I C 1.780 177.770 176.117 -0.213 0.000 1.091 211 I CA 1.410 62.642 61.300 -0.113 0.000 1.368 211 I CB -0.113 37.870 38.000 -0.028 0.000 1.058 211 I HN 0.760 nan 8.210 nan 0.000 0.410 212 D N 0.460 120.572 120.400 -0.481 0.000 2.310 212 D HA -0.094 4.553 4.640 0.012 0.000 0.212 212 D C 1.833 178.002 176.300 -0.218 0.000 0.965 212 D CA 0.994 54.736 54.000 -0.430 0.000 0.879 212 D CB -0.239 40.122 40.800 -0.731 0.000 0.921 212 D HN 0.259 nan 8.370 nan 0.000 0.510 213 V N 0.971 120.782 119.914 -0.172 0.000 2.735 213 V HA -0.055 4.072 4.120 0.012 0.000 0.234 213 V C 2.027 178.089 176.094 -0.053 0.000 1.121 213 V CA 1.065 63.307 62.300 -0.097 0.000 1.160 213 V CB -0.042 31.731 31.823 -0.083 0.000 0.908 213 V HN 0.007 nan 8.190 nan 0.000 0.495 214 D N 0.510 120.888 120.400 -0.037 0.000 2.120 214 D HA -0.080 4.568 4.640 0.012 0.000 0.202 214 D C 2.149 178.447 176.300 -0.002 0.000 0.972 214 D CA 1.284 55.282 54.000 -0.002 0.000 0.837 214 D CB 0.110 40.923 40.800 0.022 0.000 0.989 214 D HN 0.260 nan 8.370 nan 0.000 0.469 215 V N 1.963 121.869 119.914 -0.014 0.000 2.358 215 V HA -0.185 3.942 4.120 0.012 0.000 0.246 215 V C 2.645 178.730 176.094 -0.016 0.000 1.047 215 V CA 1.720 64.017 62.300 -0.005 0.000 1.035 215 V CB -0.738 31.082 31.823 -0.006 0.000 0.658 215 V HN 0.146 nan 8.190 nan 0.000 0.452 216 A N 0.084 122.883 122.820 -0.036 0.000 1.933 216 A HA -0.111 4.216 4.320 0.012 0.000 0.218 216 A C 2.433 180.003 177.584 -0.024 0.000 1.175 216 A CA 2.046 54.063 52.037 -0.033 0.000 0.628 216 A CB -0.755 18.215 19.000 -0.050 0.000 0.814 216 A HN 0.560 nan 8.150 nan 0.000 0.444 217 A N -0.349 122.458 122.820 -0.022 0.000 1.883 217 A HA 0.076 4.404 4.320 0.012 0.000 0.217 217 A C 2.461 180.042 177.584 -0.006 0.000 1.186 217 A CA 2.062 54.091 52.037 -0.014 0.000 0.624 217 A CB -1.508 17.488 19.000 -0.008 0.000 0.822 217 A HN 0.768 nan 8.150 nan 0.000 0.444 218 G N -0.258 108.543 108.800 0.001 0.000 2.440 218 G HA2 -0.245 3.722 3.960 0.012 0.000 0.218 218 G HA3 -0.245 3.722 3.960 0.012 0.000 0.218 218 G C 1.587 176.488 174.900 0.002 0.000 1.154 218 G CA 1.133 46.237 45.100 0.006 0.000 0.767 218 G HN 0.432 nan 8.290 nan 0.000 0.552 219 K N 0.951 121.350 120.400 -0.002 0.000 2.147 219 K HA 0.045 4.372 4.320 0.012 0.000 0.205 219 K C 2.764 179.360 176.600 -0.007 0.000 1.049 219 K CA 1.099 57.383 56.287 -0.005 0.000 0.936 219 K CB -0.591 31.903 32.500 -0.009 0.000 0.722 219 K HN 0.301 nan 8.250 nan 0.000 0.446 220 A N 1.526 124.341 122.820 -0.009 0.000 2.066 220 A HA -0.060 4.268 4.320 0.012 0.000 0.218 220 A C 1.950 179.530 177.584 -0.007 0.000 1.157 220 A CA 0.992 53.023 52.037 -0.010 0.000 0.670 220 A CB -0.522 18.470 19.000 -0.013 0.000 0.804 220 A HN 0.435 nan 8.150 nan 0.000 0.453 221 I N -5.433 115.133 120.570 -0.006 0.000 4.018 221 I HA 0.503 4.680 4.170 0.012 0.000 0.337 221 I C 1.080 177.193 176.117 -0.007 0.000 1.327 221 I CA 0.380 61.677 61.300 -0.006 0.000 1.100 221 I CB 0.043 38.039 38.000 -0.007 0.000 1.025 221 I HN 0.255 nan 8.210 nan 0.000 0.396 222 G N 1.915 110.712 108.800 -0.005 0.000 2.198 222 G HA2 -0.144 3.824 3.960 0.012 0.000 0.257 222 G HA3 -0.144 3.824 3.960 0.012 0.000 0.257 222 G C 0.178 175.076 174.900 -0.004 0.000 1.042 222 G CA 0.103 45.201 45.100 -0.004 0.000 0.791 222 G HN 0.927 nan 8.290 nan 0.000 0.502 223 A N -0.401 122.418 122.820 -0.003 0.000 2.306 223 A HA 0.749 5.076 4.320 0.012 0.000 0.330 223 A C 0.493 178.088 177.584 0.019 0.000 1.146 223 A CA -0.536 51.498 52.037 -0.005 0.000 0.827 223 A CB 0.794 19.784 19.000 -0.016 0.000 1.178 223 A HN 0.348 nan 8.150 nan 0.000 0.490 224 E N 1.047 121.269 120.200 0.036 0.000 2.413 224 E HA 0.215 4.572 4.350 0.012 0.000 0.263 224 E C -0.023 176.645 176.600 0.113 0.000 1.015 224 E CA 0.597 57.055 56.400 0.097 0.000 0.916 224 E CB 0.602 30.401 29.700 0.166 0.000 0.947 224 E HN 0.696 nan 8.360 nan 0.000 0.440 225 T N -1.411 113.224 114.554 0.135 0.000 2.797 225 T HA 0.517 4.875 4.350 0.012 0.000 0.279 225 T C -0.286 174.543 174.700 0.215 0.000 0.991 225 T CA -0.873 61.304 62.100 0.129 0.000 0.979 225 T CB 1.239 70.145 68.868 0.063 0.000 0.943 225 T HN 0.088 nan 8.240 nan 0.000 0.444 226 V N 4.159 124.204 119.914 0.218 0.000 2.444 226 V HA 0.498 4.626 4.120 0.012 0.000 0.294 226 V C -0.577 175.635 176.094 0.197 0.000 1.022 226 V CA -0.905 61.565 62.300 0.283 0.000 0.850 226 V CB 1.469 33.493 31.823 0.335 0.000 0.992 226 V HN 0.929 nan 8.190 nan 0.000 0.426 227 L N 7.626 128.949 121.223 0.167 0.000 2.275 227 L HA 0.721 5.068 4.340 0.012 0.000 0.288 227 L C -0.049 176.909 176.870 0.146 0.000 1.046 227 L CA 0.115 55.026 54.840 0.118 0.000 0.805 227 L CB 1.612 43.712 42.059 0.068 0.000 1.193 227 L HN 0.591 nan 8.230 nan 0.000 0.426 228 V N 3.337 123.332 119.914 0.134 0.000 2.966 228 V HA 0.501 4.628 4.120 0.012 0.000 0.317 228 V C 0.291 176.439 176.094 0.091 0.000 1.070 228 V CA -0.664 61.717 62.300 0.136 0.000 1.008 228 V CB 1.690 33.589 31.823 0.125 0.000 1.070 228 V HN 0.757 nan 8.190 nan 0.000 0.457 229 L N 1.445 122.718 121.223 0.083 0.000 3.066 229 L HA 0.218 4.566 4.340 0.012 0.000 0.265 229 L C 1.622 178.520 176.870 0.047 0.000 1.232 229 L CA 0.473 55.347 54.840 0.058 0.000 1.031 229 L CB 0.230 42.319 42.059 0.051 0.000 1.379 229 L HN 0.984 nan 8.230 nan 0.000 0.563 230 T N -3.505 111.078 114.554 0.049 0.000 3.129 230 T HA 0.261 4.618 4.350 0.012 0.000 0.251 230 T C 0.980 175.699 174.700 0.032 0.000 1.117 230 T CA 0.417 62.537 62.100 0.034 0.000 1.034 230 T CB 0.544 69.430 68.868 0.030 0.000 0.968 230 T HN 0.337 nan 8.240 nan 0.000 0.526 231 G N 0.553 109.377 108.800 0.039 0.000 3.340 231 G HA2 0.425 4.393 3.960 0.012 0.000 0.176 231 G HA3 0.425 4.393 3.960 0.012 0.000 0.176 231 G C 0.684 175.607 174.900 0.037 0.000 1.103 231 G CA 0.009 45.134 45.100 0.041 0.000 0.779 231 G HN -0.000 nan 8.290 nan 0.000 0.673 232 V N 1.144 121.081 119.914 0.039 0.000 2.392 232 V HA -0.016 4.112 4.120 0.012 0.000 0.249 232 V C 1.432 177.547 176.094 0.035 0.000 1.059 232 V CA 1.945 64.265 62.300 0.034 0.000 1.051 232 V CB -0.509 31.330 31.823 0.027 0.000 0.658 232 V HN 0.501 nan 8.190 nan 0.000 0.455 233 T N 1.209 115.786 114.554 0.038 0.000 2.767 233 T HA 0.496 4.854 4.350 0.012 0.000 0.288 233 T C 0.142 174.863 174.700 0.034 0.000 0.963 233 T CA -0.115 62.009 62.100 0.039 0.000 1.019 233 T CB 1.259 70.153 68.868 0.043 0.000 0.923 233 T HN 0.618 nan 8.240 nan 0.000 0.468 234 T N 0.487 115.058 114.554 0.028 0.000 2.927 234 T HA 0.485 4.842 4.350 0.012 0.000 0.286 234 T C 1.178 175.889 174.700 0.019 0.000 1.040 234 T CA -1.141 60.973 62.100 0.024 0.000 1.010 234 T CB 1.544 70.424 68.868 0.019 0.000 1.177 234 T HN 0.367 nan 8.240 nan 0.000 0.546 235 R N 0.015 120.525 120.500 0.017 0.000 2.193 235 R HA -0.031 4.316 4.340 0.012 0.000 0.229 235 R C 1.874 178.178 176.300 0.008 0.000 1.110 235 R CA 1.478 57.585 56.100 0.012 0.000 0.988 235 R CB -0.207 30.100 30.300 0.011 0.000 0.871 235 R HN 0.690 nan 8.270 nan 0.000 0.458 236 E N -0.306 119.899 120.200 0.008 0.000 2.140 236 E HA -0.077 4.280 4.350 0.012 0.000 0.191 236 E C 0.996 177.598 176.600 0.004 0.000 0.973 236 E CA 1.012 57.415 56.400 0.005 0.000 0.829 236 E CB 0.054 29.756 29.700 0.005 0.000 0.781 236 E HN 0.398 nan 8.360 nan 0.000 0.466 237 N N 0.479 119.183 118.700 0.007 0.000 2.280 237 N HA -0.019 4.728 4.740 0.012 0.000 0.192 237 N C 1.356 176.872 175.510 0.009 0.000 1.109 237 N CA 0.018 53.071 53.050 0.006 0.000 0.855 237 N CB 0.021 38.514 38.487 0.010 0.000 0.974 237 N HN 0.091 nan 8.380 nan 0.000 0.482 238 L N 1.173 122.403 121.223 0.011 0.000 1.970 238 L HA -0.131 4.217 4.340 0.012 0.000 0.212 238 L C 1.154 178.029 176.870 0.008 0.000 1.071 238 L CA 2.049 56.897 54.840 0.014 0.000 0.751 238 L CB -0.946 41.117 42.059 0.007 0.000 0.889 238 L HN -0.011 nan 8.230 nan 0.000 0.432 239 D N -0.338 120.061 120.400 -0.002 0.000 2.133 239 D HA -0.202 4.445 4.640 0.012 0.000 0.195 239 D C 1.324 177.617 176.300 -0.012 0.000 0.997 239 D CA 0.856 54.851 54.000 -0.008 0.000 0.840 239 D CB -0.157 40.637 40.800 -0.011 0.000 0.947 239 D HN 0.570 nan 8.370 nan 0.000 0.452 243 E N 2.254 122.437 120.200 -0.028 0.000 2.047 243 E HA -0.189 4.169 4.350 0.012 0.000 0.191 243 E C 2.004 178.558 176.600 -0.077 0.000 0.987 243 E CA 2.005 58.379 56.400 -0.043 0.000 0.799 243 E CB -0.012 29.660 29.700 -0.046 0.000 0.752 243 E HN 0.280 nan 8.360 nan 0.000 0.449 244 R N -1.031 119.378 120.500 -0.151 0.000 2.092 244 R HA -0.092 4.255 4.340 0.012 0.000 0.231 244 R C 1.868 177.977 176.300 -0.318 0.000 1.119 244 R CA 1.572 57.506 56.100 -0.277 0.000 0.970 244 R CB -0.135 29.901 30.300 -0.439 0.000 0.864 244 R HN 0.323 nan 8.270 nan 0.000 0.440 245 H N -1.398 117.662 119.070 -0.017 0.000 2.563 245 H HA 0.227 4.790 4.556 0.012 0.000 0.264 245 H C 0.801 176.119 175.328 -0.018 0.000 0.957 245 H CA 0.812 56.849 56.048 -0.018 0.000 1.173 245 H CB 0.804 30.555 29.762 -0.018 0.000 1.420 245 H HN 0.473 nan 8.280 nan 0.000 0.551 246 G N 1.245 110.084 108.800 0.066 0.000 2.246 246 G HA2 -0.205 3.762 3.960 0.012 0.000 0.273 246 G HA3 -0.205 3.762 3.960 0.012 0.000 0.273 246 G C -0.446 174.473 174.900 0.032 0.000 1.055 246 G CA 0.493 45.611 45.100 0.031 0.000 0.851 246 G HN 0.341 nan 8.290 nan 0.000 0.500 247 L N -1.337 119.910 121.223 0.040 0.000 2.592 247 L HA 0.693 5.040 4.340 0.012 0.000 0.258 247 L C -0.963 175.918 176.870 0.017 0.000 0.926 247 L CA -1.211 53.643 54.840 0.024 0.000 0.885 247 L CB 1.398 43.475 42.059 0.030 0.000 1.380 247 L HN 0.168 nan 8.230 nan 0.000 0.415 248 K N 5.421 125.818 120.400 -0.005 0.000 2.259 248 K HA 0.721 5.048 4.320 0.012 0.000 0.252 248 K C -2.559 174.023 176.600 -0.029 0.000 0.936 248 K CA -1.701 54.575 56.287 -0.018 0.000 0.810 248 K CB 1.865 34.344 32.500 -0.035 0.000 1.143 248 K HN 0.429 nan 8.250 nan 0.000 0.427 249 P HA 0.080 nan 4.420 nan 0.000 0.274 249 P C -0.367 176.876 177.300 -0.096 0.000 1.246 249 P CA -0.246 62.836 63.100 -0.029 0.000 0.795 249 P CB 0.740 32.443 31.700 0.005 0.000 1.006 250 D N -0.768 119.561 120.400 -0.117 0.000 2.144 250 D HA -0.063 4.584 4.640 0.012 0.000 0.200 250 D C 0.113 175.992 176.300 -0.700 0.000 0.978 250 D CA 1.925 55.704 54.000 -0.369 0.000 0.833 250 D CB -0.087 40.538 40.800 -0.293 0.000 0.961 250 D HN 0.422 nan 8.370 nan 0.000 0.470 251 Y N -1.109 119.179 120.300 -0.020 0.000 2.524 251 Y HA 0.440 4.997 4.550 0.012 0.000 0.347 251 Y C -0.340 175.458 175.900 -0.170 0.000 1.005 251 Y CA -1.022 57.006 58.100 -0.121 0.000 1.025 251 Y CB 2.196 40.663 38.460 0.011 0.000 1.275 251 Y HN -0.433 nan 8.280 nan 0.000 0.460 252 V N 3.509 123.282 119.914 -0.235 0.000 2.588 252 V HA 0.555 4.683 4.120 0.012 0.000 0.304 252 V C -1.133 174.677 176.094 -0.474 0.000 1.042 252 V CA -1.000 61.186 62.300 -0.189 0.000 0.877 252 V CB 1.440 33.192 31.823 -0.119 0.000 0.996 252 V HN 0.556 nan 8.190 nan 0.000 0.425 253 F N 1.853 121.847 119.950 0.073 0.000 2.588 253 F HA 0.516 5.051 4.527 0.012 0.000 0.314 253 F C 1.290 177.110 175.800 0.034 0.000 1.069 253 F CA -0.904 57.125 58.000 0.048 0.000 0.931 253 F CB 1.791 40.812 39.000 0.035 0.000 1.260 253 F HN 0.324 nan 8.300 nan 0.000 0.465 254 N N 0.257 119.090 118.700 0.222 0.000 2.104 254 N HA -0.113 4.635 4.740 0.012 0.000 0.190 254 N C 0.311 175.889 175.510 0.114 0.000 1.024 254 N CA 1.428 54.554 53.050 0.126 0.000 0.853 254 N CB -0.037 38.505 38.487 0.092 0.000 1.008 254 N HN 0.614 nan 8.380 nan 0.000 0.424 255 S N -1.644 114.130 115.700 0.123 0.000 2.625 255 S HA 0.310 4.787 4.470 0.012 0.000 0.271 255 S C 0.507 175.126 174.600 0.031 0.000 1.161 255 S CA -0.830 57.409 58.200 0.065 0.000 0.820 255 S CB 1.048 64.264 63.200 0.027 0.000 1.137 255 S HN -0.060 nan 8.310 nan 0.000 0.470 256 L N 1.785 123.008 121.223 0.000 0.000 2.079 256 L HA 0.123 4.470 4.340 0.012 0.000 0.210 256 L C 2.433 179.223 176.870 -0.132 0.000 1.081 256 L CA 2.183 56.988 54.840 -0.059 0.000 0.752 256 L CB -0.851 41.192 42.059 -0.028 0.000 0.896 256 L HN 0.945 nan 8.230 nan 0.000 0.433 257 K N -0.467 119.879 120.400 -0.090 0.000 2.057 257 K HA -0.115 4.212 4.320 0.012 0.000 0.207 257 K C 0.535 177.051 176.600 -0.140 0.000 1.049 257 K CA 0.961 57.186 56.287 -0.104 0.000 0.931 257 K CB -0.169 32.295 32.500 -0.059 0.000 0.714 257 K HN 0.444 nan 8.250 nan 0.000 0.440 261 E N 1.521 121.601 120.200 -0.200 0.000 2.150 261 E HA -0.058 4.299 4.350 0.012 0.000 0.193 261 E C 2.161 178.699 176.600 -0.102 0.000 0.985 261 E CA 1.344 57.671 56.400 -0.121 0.000 0.814 261 E CB -0.113 29.538 29.700 -0.081 0.000 0.752 261 E HN 0.645 nan 8.360 nan 0.000 0.466 262 A N 0.862 123.594 122.820 -0.146 0.000 2.019 262 A HA -0.104 4.223 4.320 0.012 0.000 0.219 262 A C 1.077 178.613 177.584 -0.079 0.000 1.164 262 A CA 0.695 52.688 52.037 -0.072 0.000 0.644 262 A CB -0.217 18.771 19.000 -0.021 0.000 0.805 262 A HN 0.025 nan 8.150 nan 0.000 0.449 263 L N 0.000 121.146 121.223 -0.129 0.000 2.949 263 L HA 0.000 4.347 4.340 0.012 0.000 0.249 263 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 263 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502