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 2huf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEYKVTPPAV LREPLVTPNK LLMGPGPSNA PQRVLDAMSR PILGHLHPET DATA SEQUENCE LKIMDDIKEG VRYLFQTNNI ATFCLSASGH GGMEATLCNL LEDGDVILIG DATA SEQUENCE HTGHWGDRSA DMATRYGADV RVVKSKVGQS LSLDEIRDAL LIHKPSVLFL DATA SEQUENCE TQGDSSTGVL QGLEGVGALC HQHNCLLIVD TVASLGGAPM FMDRWEIDAM DATA SEQUENCE YTGSQXVLGA PPGITPVSFS HRAVERYKRR NTKVKVYYWD MSLVGDYWGC DATA SEQUENCE FGRPRIYHHT ISSTLLYGLR EAIAMACEEG LPALIARHED CAKRLYRGLQ DATA SEQUENCE DAGFELYADP KDRLSTVTTI KVPQGVDWLK AAQYAMKTYL VEISGGLGPT DATA SEQUENCE AGQVFRIGLM GQNATTERVD RVLQVFQEAV AAVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 E N 1.587 121.735 120.200 -0.086 0.000 2.191 2 E HA 0.703 5.055 4.350 0.004 0.000 0.274 2 E C -1.606 174.881 176.600 -0.188 0.000 0.948 2 E CA -0.334 56.058 56.400 -0.014 0.000 0.802 2 E CB 1.263 30.958 29.700 -0.008 0.000 1.137 2 E HN 0.507 nan 8.360 nan 0.000 0.397 3 Y N 3.536 123.836 120.300 0.000 0.000 2.447 3 Y HA 0.182 4.732 4.550 -0.000 0.000 0.325 3 Y C 0.814 176.714 175.900 0.000 0.000 0.976 3 Y CA -0.773 57.327 58.100 0.000 0.000 1.280 3 Y CB 1.446 39.906 38.460 0.001 0.000 1.104 3 Y HN 0.627 nan 8.280 nan 0.000 0.486 4 K N 0.070 120.518 120.400 0.079 0.000 2.147 4 K HA 0.015 4.337 4.320 0.004 0.000 0.205 4 K C -0.191 176.447 176.600 0.062 0.000 1.049 4 K CA 1.030 57.349 56.287 0.053 0.000 0.936 4 K CB 0.055 32.566 32.500 0.018 0.000 0.722 4 K HN 0.303 nan 8.250 nan 0.000 0.446 5 V N 2.921 122.883 119.914 0.080 0.000 2.439 5 V HA 0.171 4.293 4.120 0.004 0.000 0.282 5 V C 0.157 176.296 176.094 0.075 0.000 1.039 5 V CA -0.703 61.636 62.300 0.065 0.000 0.913 5 V CB 1.199 33.056 31.823 0.057 0.000 0.983 5 V HN 0.468 nan 8.190 nan 0.000 0.460 6 T N 2.880 117.461 114.554 0.045 0.000 2.943 6 T HA 0.623 4.976 4.350 0.004 0.000 0.284 6 T C -2.677 172.030 174.700 0.011 0.000 1.015 6 T CA -2.170 59.947 62.100 0.027 0.000 1.042 6 T CB 1.303 70.183 68.868 0.020 0.000 1.055 6 T HN 0.458 nan 8.240 nan 0.000 0.500 7 P HA 0.272 nan 4.420 nan 0.000 0.262 7 P C -2.438 174.860 177.300 -0.003 0.000 1.199 7 P CA -0.774 62.320 63.100 -0.011 0.000 0.763 7 P CB -0.665 31.019 31.700 -0.026 0.000 0.790 8 P HA 0.069 nan 4.420 nan 0.000 0.267 8 P C 0.641 177.942 177.300 0.003 0.000 1.209 8 P CA 0.025 63.128 63.100 0.005 0.000 0.763 8 P CB 0.698 32.402 31.700 0.007 0.000 0.816 9 A N 3.640 126.462 122.820 0.003 0.000 1.940 9 A HA -0.161 4.161 4.320 0.004 0.000 0.219 9 A C 2.148 179.734 177.584 0.004 0.000 1.176 9 A CA 1.551 53.589 52.037 0.002 0.000 0.631 9 A CB -1.355 17.647 19.000 0.003 0.000 0.814 9 A HN 0.409 nan 8.150 nan 0.000 0.446 10 V N -0.082 119.835 119.914 0.005 0.000 2.380 10 V HA -0.255 3.868 4.120 0.004 0.000 0.251 10 V C 2.337 178.435 176.094 0.007 0.000 1.063 10 V CA 2.091 64.395 62.300 0.007 0.000 1.055 10 V CB -0.468 31.360 31.823 0.008 0.000 0.657 10 V HN 0.619 nan 8.190 nan 0.000 0.455 11 L N -0.972 120.255 121.223 0.006 0.000 2.554 11 L HA 0.020 4.363 4.340 0.004 0.000 0.226 11 L C 2.357 179.230 176.870 0.005 0.000 1.137 11 L CA 0.606 55.450 54.840 0.007 0.000 0.863 11 L CB -0.364 41.699 42.059 0.006 0.000 0.985 11 L HN 0.226 nan 8.230 nan 0.000 0.451 12 R N -0.513 119.989 120.500 0.004 0.000 2.275 12 R HA 0.021 4.364 4.340 0.004 0.000 0.199 12 R C 0.247 176.550 176.300 0.004 0.000 0.989 12 R CA 0.186 56.287 56.100 0.003 0.000 1.016 12 R CB 0.128 30.428 30.300 0.001 0.000 0.918 12 R HN 0.221 nan 8.270 nan 0.000 0.473 13 E N 1.667 121.870 120.200 0.005 0.000 2.349 13 E HA 0.162 4.515 4.350 0.004 0.000 0.265 13 E C -2.078 174.527 176.600 0.008 0.000 1.064 13 E CA -2.262 54.142 56.400 0.006 0.000 0.886 13 E CB 0.176 29.880 29.700 0.007 0.000 1.036 13 E HN 0.007 nan 8.360 nan 0.000 0.413 14 P HA 0.046 nan 4.420 nan 0.000 0.269 14 P C 0.116 177.423 177.300 0.012 0.000 1.209 14 P CA -0.225 62.882 63.100 0.010 0.000 0.776 14 P CB 0.680 32.386 31.700 0.010 0.000 0.876 15 L N 2.797 124.029 121.223 0.014 0.000 2.513 15 L HA 0.104 4.446 4.340 0.004 0.000 0.272 15 L C -0.032 176.849 176.870 0.017 0.000 1.187 15 L CA 0.047 54.898 54.840 0.017 0.000 0.895 15 L CB 0.599 42.670 42.059 0.020 0.000 1.147 15 L HN 0.153 nan 8.230 nan 0.000 0.483 16 V N 5.405 125.330 119.914 0.018 0.000 2.409 16 V HA 0.498 4.621 4.120 0.004 0.000 0.291 16 V C -0.001 176.106 176.094 0.021 0.000 1.020 16 V CA -0.076 62.235 62.300 0.018 0.000 0.848 16 V CB 1.986 33.818 31.823 0.015 0.000 0.990 16 V HN 0.896 nan 8.190 nan 0.000 0.430 17 T N 4.416 118.983 114.554 0.023 0.000 3.141 17 T HA 0.586 4.938 4.350 0.004 0.000 0.377 17 T C -2.398 172.317 174.700 0.026 0.000 1.258 17 T CA -1.190 60.925 62.100 0.026 0.000 1.263 17 T CB 0.582 69.468 68.868 0.029 0.000 1.066 17 T HN 0.605 nan 8.240 nan 0.000 0.546 18 P HA 0.261 nan 4.420 nan 0.000 0.269 18 P C -0.229 177.088 177.300 0.028 0.000 1.209 18 P CA -0.459 62.656 63.100 0.024 0.000 0.776 18 P CB 0.466 32.179 31.700 0.023 0.000 0.876 19 N N 2.695 121.412 118.700 0.027 0.000 2.437 19 N HA 0.108 4.850 4.740 0.004 0.000 0.243 19 N C -0.617 174.913 175.510 0.034 0.000 1.041 19 N CA -0.034 53.034 53.050 0.030 0.000 0.940 19 N CB 0.269 38.772 38.487 0.027 0.000 1.133 19 N HN 0.296 nan 8.380 nan 0.000 0.506 20 K N 1.769 122.192 120.400 0.038 0.000 2.221 20 K HA 0.387 4.709 4.320 0.004 0.000 0.243 20 K C -0.601 176.023 176.600 0.041 0.000 0.968 20 K CA -0.999 55.314 56.287 0.044 0.000 0.846 20 K CB 1.930 34.459 32.500 0.048 0.000 1.141 20 K HN 0.214 nan 8.250 nan 0.000 0.434 21 L N 3.166 124.415 121.223 0.043 0.000 2.268 21 L HA 0.238 4.580 4.340 0.004 0.000 0.289 21 L C -0.993 175.900 176.870 0.039 0.000 1.064 21 L CA -0.004 54.856 54.840 0.034 0.000 0.824 21 L CB 0.130 42.203 42.059 0.024 0.000 1.202 21 L HN 0.461 nan 8.230 nan 0.000 0.433 22 L N 6.788 128.033 121.223 0.038 0.000 2.387 22 L HA 0.202 4.545 4.340 0.004 0.000 0.267 22 L C 0.572 177.463 176.870 0.036 0.000 1.197 22 L CA -0.060 54.807 54.840 0.045 0.000 1.070 22 L CB 0.150 42.237 42.059 0.047 0.000 1.349 22 L HN 0.654 nan 8.230 nan 0.000 0.422 23 M N 0.934 120.553 119.600 0.033 0.000 2.551 23 M HA 0.208 4.690 4.480 0.004 0.000 0.252 23 M C 1.043 177.354 176.300 0.018 0.000 1.219 23 M CA -0.077 55.231 55.300 0.014 0.000 0.978 23 M CB -0.387 32.209 32.600 -0.005 0.000 1.533 23 M HN 0.433 nan 8.290 nan 0.000 0.474 24 G N 1.764 110.589 108.800 0.043 0.000 2.508 24 G HA2 0.329 4.291 3.960 0.004 0.000 0.278 24 G HA3 0.329 4.291 3.960 0.004 0.000 0.278 24 G C -1.917 173.006 174.900 0.039 0.000 1.389 24 G CA -0.625 44.504 45.100 0.048 0.000 1.050 24 G HN 0.173 nan 8.290 nan 0.000 0.522 25 P HA 0.250 nan 4.420 nan 0.000 0.255 25 P C 0.327 177.659 177.300 0.054 0.000 1.357 25 P CA 0.688 63.815 63.100 0.046 0.000 0.839 25 P CB 0.295 32.028 31.700 0.055 0.000 1.356 26 G N 0.801 109.636 108.800 0.058 0.000 2.379 26 G HA2 0.125 4.087 3.960 0.004 0.000 0.609 26 G HA3 0.125 4.087 3.960 0.004 0.000 0.609 26 G C -3.349 171.594 174.900 0.072 0.000 1.484 26 G CA -0.985 44.150 45.100 0.059 0.000 0.921 26 G HN -0.128 nan 8.290 nan 0.000 0.658 27 P HA 0.529 nan 4.420 nan 0.000 0.274 27 P C 0.367 177.699 177.300 0.052 0.000 1.237 27 P CA -0.250 62.886 63.100 0.060 0.000 0.793 27 P CB 1.128 32.866 31.700 0.062 0.000 0.977 28 S N 0.115 115.844 115.700 0.048 0.000 2.687 28 S HA 0.309 4.782 4.470 0.004 0.000 0.283 28 S C 0.129 174.754 174.600 0.043 0.000 1.170 28 S CA -0.978 57.248 58.200 0.044 0.000 1.008 28 S CB 0.411 63.639 63.200 0.046 0.000 1.026 28 S HN 0.350 nan 8.310 nan 0.000 0.541 29 N N 1.193 119.915 118.700 0.037 0.000 2.447 29 N HA 0.232 4.974 4.740 0.004 0.000 0.263 29 N C 0.030 175.561 175.510 0.036 0.000 1.226 29 N CA 0.139 53.209 53.050 0.034 0.000 0.906 29 N CB 0.683 39.186 38.487 0.027 0.000 1.060 29 N HN 0.837 nan 8.380 nan 0.000 0.468 30 A N 4.435 127.278 122.820 0.038 0.000 2.440 30 A HA 0.303 4.626 4.320 0.004 0.000 0.251 30 A C -2.009 175.596 177.584 0.034 0.000 1.089 30 A CA -1.099 50.962 52.037 0.040 0.000 0.779 30 A CB -0.006 19.021 19.000 0.045 0.000 1.022 30 A HN 0.426 nan 8.150 nan 0.000 0.492 31 P HA 0.070 nan 4.420 nan 0.000 0.266 31 P C 0.554 177.871 177.300 0.028 0.000 1.195 31 P CA -0.030 63.087 63.100 0.028 0.000 0.768 31 P CB 0.576 32.293 31.700 0.028 0.000 0.838 32 Q N 3.164 122.978 119.800 0.023 0.000 2.135 32 Q HA -0.227 4.115 4.340 0.004 0.000 0.204 32 Q C 2.121 178.136 176.000 0.025 0.000 0.981 32 Q CA 1.811 57.628 55.803 0.023 0.000 0.856 32 Q CB -0.477 28.271 28.738 0.017 0.000 0.902 32 Q HN 0.329 nan 8.270 nan 0.000 0.425 33 R N -0.612 119.902 120.500 0.022 0.000 2.105 33 R HA -0.132 4.210 4.340 0.004 0.000 0.239 33 R C 2.135 178.455 176.300 0.033 0.000 1.135 33 R CA 1.590 57.703 56.100 0.022 0.000 0.967 33 R CB -0.444 29.866 30.300 0.018 0.000 0.861 33 R HN 0.348 nan 8.270 nan 0.000 0.442 34 V N 0.188 120.126 119.914 0.041 0.000 2.379 34 V HA -0.131 3.991 4.120 0.004 0.000 0.245 34 V C 2.011 178.142 176.094 0.063 0.000 1.044 34 V CA 1.493 63.826 62.300 0.056 0.000 1.036 34 V CB -0.299 31.559 31.823 0.060 0.000 0.664 34 V HN 0.327 nan 8.190 nan 0.000 0.453 35 L N 0.298 121.552 121.223 0.052 0.000 2.042 35 L HA -0.146 4.196 4.340 0.004 0.000 0.210 35 L C 2.633 179.534 176.870 0.053 0.000 1.076 35 L CA 2.137 57.009 54.840 0.053 0.000 0.749 35 L CB -1.041 41.044 42.059 0.043 0.000 0.893 35 L HN 0.313 nan 8.230 nan 0.000 0.432 36 D N 0.437 120.861 120.400 0.041 0.000 2.123 36 D HA -0.185 4.457 4.640 0.004 0.000 0.196 36 D C 2.226 178.549 176.300 0.039 0.000 0.992 36 D CA 1.603 55.623 54.000 0.033 0.000 0.833 36 D CB -0.093 40.718 40.800 0.019 0.000 0.954 36 D HN 0.340 nan 8.370 nan 0.000 0.455 37 A N 0.427 123.276 122.820 0.049 0.000 2.019 37 A HA -0.094 4.228 4.320 0.004 0.000 0.219 37 A C 2.083 179.750 177.584 0.139 0.000 1.164 37 A CA 0.903 52.973 52.037 0.055 0.000 0.644 37 A CB -0.495 18.550 19.000 0.075 0.000 0.805 37 A HN 0.186 nan 8.150 nan 0.000 0.449 38 M N -0.405 119.285 119.600 0.150 0.000 2.618 38 M HA 0.049 4.531 4.480 0.004 0.000 0.240 38 M C 1.213 177.607 176.300 0.157 0.000 1.123 38 M CA 0.376 55.791 55.300 0.191 0.000 1.060 38 M CB 0.067 32.745 32.600 0.130 0.000 1.535 38 M HN 0.258 nan 8.290 nan 0.000 0.507 39 S N -0.295 115.472 115.700 0.111 0.000 2.575 39 S HA 0.178 4.651 4.470 0.004 0.000 0.215 39 S C 0.752 175.402 174.600 0.082 0.000 0.966 39 S CA -0.156 58.095 58.200 0.085 0.000 0.911 39 S CB 0.104 63.334 63.200 0.051 0.000 0.780 39 S HN 0.336 nan 8.310 nan 0.000 0.514 40 R N 2.867 123.421 120.500 0.089 0.000 2.694 40 R HA 0.204 4.546 4.340 0.004 0.000 0.268 40 R C -2.456 173.924 176.300 0.134 0.000 1.061 40 R CA -1.566 54.537 56.100 0.005 0.000 1.133 40 R CB -0.731 29.388 30.300 -0.301 0.000 1.020 40 R HN 0.168 nan 8.270 nan 0.000 0.475 41 P HA 0.067 nan 4.420 nan 0.000 0.269 41 P C 0.045 177.480 177.300 0.225 0.000 1.215 41 P CA -0.253 62.918 63.100 0.119 0.000 0.780 41 P CB 0.509 32.248 31.700 0.064 0.000 0.898 42 I N 2.093 122.765 120.570 0.169 0.000 2.692 42 I HA 0.088 4.261 4.170 0.004 0.000 0.284 42 I C 0.994 177.185 176.117 0.122 0.000 1.159 42 I CA 0.073 61.459 61.300 0.143 0.000 1.423 42 I CB -0.618 37.422 38.000 0.067 0.000 1.380 42 I HN 0.284 nan 8.210 nan 0.000 0.580 43 L N 3.684 124.970 121.223 0.104 0.000 2.333 43 L HA 0.573 4.915 4.340 0.004 0.000 0.269 43 L C 0.766 177.510 176.870 -0.210 0.000 1.010 43 L CA -0.816 54.028 54.840 0.007 0.000 0.818 43 L CB 1.846 43.972 42.059 0.112 0.000 1.306 43 L HN 0.696 nan 8.230 nan 0.000 0.430 44 G N -0.628 107.730 108.800 -0.737 0.000 2.432 44 G HA2 0.046 4.009 3.960 0.004 0.000 0.239 44 G HA3 0.046 4.009 3.960 0.004 0.000 0.239 44 G C 0.909 175.523 174.900 -0.476 0.000 1.291 44 G CA -0.211 44.322 45.100 -0.946 0.000 0.863 44 G HN 0.914 nan 8.290 nan 0.000 0.560 45 H N 1.262 120.214 119.070 -0.196 0.000 2.489 45 H HA -0.009 4.549 4.556 0.004 0.000 0.293 45 H C 1.411 176.795 175.328 0.093 0.000 1.066 45 H CA 0.821 56.858 56.048 -0.020 0.000 1.305 45 H CB 0.034 29.804 29.762 0.013 0.000 1.386 45 H HN 0.377 nan 8.280 nan 0.000 0.551 46 L N 0.855 121.914 121.223 -0.273 0.000 2.959 46 L HA 0.185 4.527 4.340 0.004 0.000 0.259 46 L C 0.218 177.129 176.870 0.069 0.000 1.185 46 L CA -0.202 54.620 54.840 -0.029 0.000 0.998 46 L CB 0.151 42.166 42.059 -0.072 0.000 1.337 46 L HN 0.202 nan 8.230 nan 0.000 0.555 47 H N 0.391 119.399 119.070 -0.103 0.000 2.707 47 H HA 0.022 4.581 4.556 0.004 0.000 0.359 47 H C -1.432 173.865 175.328 -0.053 0.000 1.113 47 H CA -1.724 54.282 56.048 -0.070 0.000 1.422 47 H CB 1.065 30.798 29.762 -0.048 0.000 1.443 47 H HN -0.118 nan 8.280 nan 0.000 0.591 48 P HA -0.180 nan 4.420 nan 0.000 0.216 48 P C 0.844 178.150 177.300 0.010 0.000 1.150 48 P CA 1.318 64.421 63.100 0.005 0.000 0.843 48 P CB 0.293 31.981 31.700 -0.020 0.000 0.787 49 E N -1.377 118.846 120.200 0.040 0.000 2.150 49 E HA -0.111 4.242 4.350 0.004 0.000 0.193 49 E C 1.938 178.559 176.600 0.035 0.000 0.985 49 E CA 1.433 57.854 56.400 0.035 0.000 0.814 49 E CB -1.198 28.534 29.700 0.054 0.000 0.752 49 E HN 0.229 nan 8.360 nan 0.000 0.466 50 T N 0.864 115.444 114.554 0.043 0.000 2.737 50 T HA -0.053 4.299 4.350 0.004 0.000 0.265 50 T C 1.816 176.447 174.700 -0.114 0.000 1.038 50 T CA 0.820 62.915 62.100 -0.008 0.000 1.144 50 T CB -0.210 68.649 68.868 -0.016 0.000 0.866 50 T HN 0.079 nan 8.240 nan 0.000 0.434 51 L N 0.827 121.980 121.223 -0.116 0.000 2.083 51 L HA -0.091 4.251 4.340 0.004 0.000 0.209 51 L C 2.625 179.406 176.870 -0.149 0.000 1.083 51 L CA 1.080 55.806 54.840 -0.189 0.000 0.752 51 L CB -0.562 41.421 42.059 -0.126 0.000 0.899 51 L HN 0.183 nan 8.230 nan 0.000 0.433 52 K N 1.404 121.757 120.400 -0.079 0.000 2.026 52 K HA -0.158 4.165 4.320 0.004 0.000 0.208 52 K C 1.823 178.393 176.600 -0.049 0.000 1.048 52 K CA 1.687 57.943 56.287 -0.052 0.000 0.929 52 K CB -0.426 32.057 32.500 -0.027 0.000 0.713 52 K HN 0.191 nan 8.250 nan 0.000 0.439 53 I N 0.255 120.800 120.570 -0.042 0.000 2.179 53 I HA -0.291 3.882 4.170 0.004 0.000 0.242 53 I C 2.401 178.487 176.117 -0.053 0.000 1.088 53 I CA 1.529 62.822 61.300 -0.012 0.000 1.357 53 I CB -0.238 37.795 38.000 0.055 0.000 1.051 53 I HN 0.180 nan 8.210 nan 0.000 0.409 54 M N 0.119 119.599 119.600 -0.200 0.000 2.080 54 M HA -0.257 4.226 4.480 0.004 0.000 0.260 54 M C 1.821 178.081 176.300 -0.066 0.000 1.068 54 M CA 1.761 56.845 55.300 -0.360 0.000 1.109 54 M CB -0.580 31.429 32.600 -0.985 0.000 1.342 54 M HN 0.169 nan 8.290 nan 0.000 0.405 55 D N 0.511 120.863 120.400 -0.080 0.000 2.123 55 D HA -0.150 4.492 4.640 0.004 0.000 0.196 55 D C 1.611 177.927 176.300 0.026 0.000 0.992 55 D CA 1.275 55.272 54.000 -0.005 0.000 0.833 55 D CB -0.429 40.352 40.800 -0.032 0.000 0.954 55 D HN 0.332 nan 8.370 nan 0.000 0.455 56 D N 0.025 120.434 120.400 0.015 0.000 2.123 56 D HA -0.027 4.615 4.640 0.004 0.000 0.200 56 D C 2.311 178.633 176.300 0.037 0.000 0.976 56 D CA 0.199 54.209 54.000 0.017 0.000 0.831 56 D CB -0.217 40.589 40.800 0.009 0.000 0.974 56 D HN 0.244 nan 8.370 nan 0.000 0.469 57 I N 0.966 121.581 120.570 0.076 0.000 2.163 57 I HA -0.298 3.875 4.170 0.004 0.000 0.243 57 I C 2.244 178.403 176.117 0.071 0.000 1.085 57 I CA 1.242 62.604 61.300 0.104 0.000 1.347 57 I CB -0.102 38.026 38.000 0.214 0.000 1.044 57 I HN -0.047 nan 8.210 nan 0.000 0.408 58 K N 0.500 120.977 120.400 0.128 0.000 2.074 58 K HA -0.229 4.094 4.320 0.004 0.000 0.209 58 K C 2.003 178.589 176.600 -0.024 0.000 1.048 58 K CA 1.654 57.968 56.287 0.046 0.000 0.926 58 K CB -0.175 32.393 32.500 0.113 0.000 0.713 58 K HN 0.407 nan 8.250 nan 0.000 0.444 59 E N -0.325 119.875 120.200 0.001 0.000 2.077 59 E HA -0.142 4.210 4.350 0.004 0.000 0.193 59 E C 2.215 178.814 176.600 -0.003 0.000 0.989 59 E CA 1.093 57.490 56.400 -0.005 0.000 0.800 59 E CB -0.150 29.549 29.700 -0.002 0.000 0.746 59 E HN 0.469 nan 8.360 nan 0.000 0.452 60 G N 1.247 110.042 108.800 -0.008 0.000 2.402 60 G HA2 -0.244 3.719 3.960 0.004 0.000 0.216 60 G HA3 -0.244 3.719 3.960 0.004 0.000 0.216 60 G C 1.717 176.588 174.900 -0.048 0.000 1.162 60 G CA 0.751 45.856 45.100 0.009 0.000 0.777 60 G HN 0.255 nan 8.290 nan 0.000 0.539 61 V N 0.671 120.476 119.914 -0.181 0.000 2.343 61 V HA -0.116 4.007 4.120 0.004 0.000 0.247 61 V C 2.784 178.596 176.094 -0.471 0.000 1.051 61 V CA 2.246 64.265 62.300 -0.468 0.000 1.036 61 V CB -0.423 30.998 31.823 -0.670 0.000 0.654 61 V HN 0.379 nan 8.190 nan 0.000 0.451 62 R N -1.381 118.971 120.500 -0.248 0.000 2.091 62 R HA -0.203 4.140 4.340 0.004 0.000 0.238 62 R C 2.248 178.523 176.300 -0.042 0.000 1.136 62 R CA 2.204 58.230 56.100 -0.124 0.000 0.959 62 R CB -0.708 29.561 30.300 -0.051 0.000 0.856 62 R HN 0.747 nan 8.270 nan 0.000 0.437 63 Y N 1.277 121.514 120.300 -0.104 0.000 2.114 63 Y HA -0.231 4.321 4.550 0.004 0.000 0.284 63 Y C 1.948 177.802 175.900 -0.077 0.000 1.143 63 Y CA 1.387 59.443 58.100 -0.074 0.000 1.135 63 Y CB -0.368 38.053 38.460 -0.065 0.000 0.980 63 Y HN -0.096 nan 8.280 nan 0.000 0.499 64 L N -0.810 120.265 121.223 -0.247 0.000 2.083 64 L HA -0.194 4.148 4.340 0.004 0.000 0.209 64 L C 2.202 178.985 176.870 -0.145 0.000 1.083 64 L CA 1.572 56.247 54.840 -0.276 0.000 0.752 64 L CB -1.644 40.364 42.059 -0.086 0.000 0.899 64 L HN 0.238 nan 8.230 nan 0.000 0.433 65 F N -0.419 119.336 119.950 -0.324 0.000 2.615 65 F HA 0.050 4.579 4.527 0.004 0.000 0.297 65 F C 1.042 176.629 175.800 -0.356 0.000 1.124 65 F CA -0.361 57.445 58.000 -0.324 0.000 1.451 65 F CB -0.423 38.429 39.000 -0.246 0.000 1.103 65 F HN 0.158 nan 8.300 nan 0.000 0.569 66 Q N 0.857 120.569 119.800 -0.147 0.000 2.459 66 Q HA -0.219 4.123 4.340 0.004 0.000 0.322 66 Q C 0.112 176.086 176.000 -0.043 0.000 1.427 66 Q CA 0.946 56.666 55.803 -0.138 0.000 0.861 66 Q CB -2.106 26.512 28.738 -0.201 0.000 1.137 66 Q HN 0.357 nan 8.270 nan 0.000 0.394 67 T N -0.674 113.883 114.554 0.005 0.000 2.906 67 T HA 0.504 4.857 4.350 0.004 0.000 0.295 67 T C 0.530 175.244 174.700 0.023 0.000 1.061 67 T CA -0.578 61.538 62.100 0.026 0.000 1.000 67 T CB 0.895 69.802 68.868 0.064 0.000 1.103 67 T HN 0.206 nan 8.240 nan 0.000 0.486 68 N N 2.890 121.607 118.700 0.029 0.000 2.251 68 N HA 0.139 4.882 4.740 0.004 0.000 0.217 68 N C -0.321 175.213 175.510 0.039 0.000 1.124 68 N CA -0.098 52.969 53.050 0.028 0.000 0.843 68 N CB 0.069 38.572 38.487 0.027 0.000 1.024 68 N HN 0.614 nan 8.380 nan 0.000 0.501 69 N N 1.466 120.196 118.700 0.050 0.000 2.411 69 N HA -0.012 4.730 4.740 0.004 0.000 0.265 69 N C 1.893 177.440 175.510 0.062 0.000 1.266 69 N CA -0.177 52.919 53.050 0.077 0.000 0.889 69 N CB 0.947 39.488 38.487 0.091 0.000 1.069 69 N HN 0.285 nan 8.380 nan 0.000 0.476 70 I N 0.283 120.904 120.570 0.085 0.000 2.286 70 I HA -0.105 4.067 4.170 0.004 0.000 0.248 70 I C 1.131 177.245 176.117 -0.005 0.000 1.115 70 I CA 0.963 62.289 61.300 0.043 0.000 1.392 70 I CB -0.125 37.919 38.000 0.074 0.000 1.065 70 I HN 0.320 nan 8.210 nan 0.000 0.418 71 A N 1.746 124.636 122.820 0.116 0.000 3.063 71 A HA 0.406 4.729 4.320 0.004 0.000 0.263 71 A C 0.054 177.717 177.584 0.132 0.000 1.736 71 A CA -0.026 52.127 52.037 0.195 0.000 1.408 71 A CB -1.132 18.161 19.000 0.488 0.000 1.108 71 A HN 0.447 nan 8.150 nan 0.000 0.621 72 T N 1.786 116.355 114.554 0.026 0.000 2.812 72 T HA 0.687 5.039 4.350 0.004 0.000 0.282 72 T C -0.589 174.026 174.700 -0.142 0.000 0.990 72 T CA -0.188 61.809 62.100 -0.172 0.000 0.960 72 T CB 0.627 69.403 68.868 -0.153 0.000 0.948 72 T HN 0.629 nan 8.240 nan 0.000 0.438 73 F N -0.669 119.040 119.950 -0.402 0.000 3.169 73 F HA 0.811 5.340 4.527 0.004 0.000 0.325 73 F C -1.429 173.742 175.800 -1.048 0.000 1.175 73 F CA -1.516 55.952 58.000 -0.886 0.000 0.887 73 F CB 0.449 38.842 39.000 -1.012 0.000 1.457 73 F HN 0.460 nan 8.300 nan 0.000 0.496 74 C N 1.216 119.653 119.300 -1.437 0.000 2.614 74 C HA 0.805 5.268 4.460 0.004 0.000 0.320 74 C C -0.354 174.516 174.990 -0.200 0.000 1.200 74 C CA -0.825 57.820 59.018 -0.622 0.000 1.700 74 C CB 1.540 29.083 27.740 -0.328 0.000 2.275 74 C HN 0.682 nan 8.230 nan 0.000 0.492 75 L N 1.571 122.799 121.223 0.008 0.000 2.307 75 L HA 0.337 4.679 4.340 0.004 0.000 0.282 75 L C 0.525 177.530 176.870 0.225 0.000 1.051 75 L CA 0.165 55.102 54.840 0.161 0.000 0.804 75 L CB 1.391 43.532 42.059 0.137 0.000 1.197 75 L HN 0.685 nan 8.230 nan 0.000 0.431 76 S N 2.936 118.786 115.700 0.249 0.000 4.183 76 S HA 0.566 5.039 4.470 0.004 0.000 0.195 76 S C 0.021 174.866 174.600 0.408 0.000 1.421 76 S CA -0.317 58.071 58.200 0.314 0.000 0.920 76 S CB -0.378 63.014 63.200 0.319 0.000 1.525 76 S HN 0.651 nan 8.310 nan 0.000 0.447 77 A N 1.424 124.455 122.820 0.352 0.000 2.597 77 A HA 0.715 5.037 4.320 0.004 0.000 0.292 77 A C 0.113 177.836 177.584 0.231 0.000 1.057 77 A CA -0.848 51.412 52.037 0.373 0.000 0.674 77 A CB 0.355 19.696 19.000 0.568 0.000 1.278 77 A HN 0.532 nan 8.150 nan 0.000 0.416 78 S N 0.106 115.933 115.700 0.211 0.000 2.617 78 S HA 0.436 4.908 4.470 0.004 0.000 0.255 78 S C 1.488 176.164 174.600 0.127 0.000 1.318 78 S CA 0.479 58.780 58.200 0.169 0.000 0.978 78 S CB 0.316 63.631 63.200 0.192 0.000 0.961 78 S HN 2.206 nan 8.310 nan 0.000 0.582 79 G N -0.168 108.695 108.800 0.105 0.000 2.469 79 G HA2 -0.240 3.722 3.960 0.004 0.000 0.220 79 G HA3 -0.240 3.722 3.960 0.004 0.000 0.220 79 G C 1.153 176.011 174.900 -0.069 0.000 1.136 79 G CA 1.272 46.386 45.100 0.023 0.000 0.759 79 G HN 0.911 nan 8.290 nan 0.000 0.562 80 H N 0.113 119.186 119.070 0.004 0.000 2.422 80 H HA -0.002 4.557 4.556 0.005 0.000 0.298 80 H C 2.797 178.016 175.328 -0.182 0.000 1.098 80 H CA 1.292 57.337 56.048 -0.006 0.000 1.315 80 H CB -0.276 29.551 29.762 0.108 0.000 1.382 80 H HN 0.360 nan 8.280 nan 0.000 0.523 81 G N -0.356 108.402 108.800 -0.070 0.000 2.442 81 G HA2 -0.270 3.692 3.960 0.004 0.000 0.219 81 G HA3 -0.270 3.692 3.960 0.004 0.000 0.219 81 G C 2.025 176.518 174.900 -0.678 0.000 1.141 81 G CA 0.838 45.692 45.100 -0.409 0.000 0.763 81 G HN 0.542 nan 8.290 nan 0.000 0.554 82 G N 0.560 108.985 108.800 -0.626 0.000 2.421 82 G HA2 -0.247 3.715 3.960 0.004 0.000 0.216 82 G HA3 -0.247 3.715 3.960 0.004 0.000 0.216 82 G C 1.768 175.867 174.900 -1.335 0.000 1.171 82 G CA 1.093 45.566 45.100 -1.045 0.000 0.775 82 G HN 0.415 nan 8.290 nan 0.000 0.543 83 M N 0.073 118.948 119.600 -1.208 0.000 2.086 83 M HA -0.061 4.422 4.480 0.004 0.000 0.261 83 M C 2.563 178.689 176.300 -0.290 0.000 1.067 83 M CA 1.522 56.530 55.300 -0.486 0.000 1.116 83 M CB -0.146 32.382 32.600 -0.120 0.000 1.348 83 M HN 0.152 nan 8.290 nan 0.000 0.407 84 E N 0.373 120.359 120.200 -0.357 0.000 2.070 84 E HA -0.218 4.135 4.350 0.004 0.000 0.197 84 E C 1.968 178.269 176.600 -0.498 0.000 1.004 84 E CA 1.755 57.969 56.400 -0.311 0.000 0.805 84 E CB -0.460 28.908 29.700 -0.554 0.000 0.744 84 E HN 0.658 nan 8.360 nan 0.000 0.451 85 A N 0.541 122.917 122.820 -0.740 0.000 1.929 85 A HA -0.113 4.210 4.320 0.004 0.000 0.216 85 A C 2.446 180.005 177.584 -0.042 0.000 1.176 85 A CA 1.834 53.612 52.037 -0.431 0.000 0.628 85 A CB -0.755 18.082 19.000 -0.271 0.000 0.816 85 A HN 0.215 nan 8.150 nan 0.000 0.444 86 T N 0.101 114.639 114.554 -0.026 0.000 2.777 86 T HA -0.047 4.305 4.350 0.004 0.000 0.266 86 T C 1.787 176.573 174.700 0.144 0.000 1.040 86 T CA 1.504 63.713 62.100 0.181 0.000 1.141 86 T CB -0.360 68.547 68.868 0.066 0.000 0.868 86 T HN 0.374 nan 8.240 nan 0.000 0.444 87 L N 0.067 121.311 121.223 0.035 0.000 2.072 87 L HA -0.040 4.302 4.340 0.004 0.000 0.205 87 L C 2.953 179.694 176.870 -0.215 0.000 1.079 87 L CA 0.785 55.623 54.840 -0.003 0.000 0.752 87 L CB -0.615 41.485 42.059 0.068 0.000 0.906 87 L HN 0.402 nan 8.230 nan 0.000 0.436 88 C N 0.444 119.466 119.300 -0.463 0.000 2.429 88 C HA -0.133 4.329 4.460 0.004 0.000 0.277 88 C C 2.688 177.548 174.990 -0.216 0.000 1.262 88 C CA 1.035 59.633 59.018 -0.699 0.000 1.733 88 C CB -0.942 26.511 27.740 -0.478 0.000 2.010 88 C HN 0.526 nan 8.230 nan 0.000 0.483 89 N N 0.272 118.946 118.700 -0.043 0.000 2.300 89 N HA 0.038 4.781 4.740 0.004 0.000 0.179 89 N C 1.397 176.940 175.510 0.054 0.000 1.016 89 N CA 1.113 54.198 53.050 0.058 0.000 0.876 89 N CB -0.136 38.374 38.487 0.039 0.000 0.979 89 N HN 0.543 nan 8.380 nan 0.000 0.432 90 L N 0.564 121.821 121.223 0.056 0.000 2.640 90 L HA 0.308 4.651 4.340 0.004 0.000 0.230 90 L C -0.004 176.893 176.870 0.046 0.000 1.123 90 L CA 0.097 54.984 54.840 0.078 0.000 0.900 90 L CB 0.293 42.441 42.059 0.149 0.000 1.146 90 L HN -0.081 nan 8.230 nan 0.000 0.484 91 L N -0.128 121.100 121.223 0.008 0.000 2.365 91 L HA 0.461 4.804 4.340 0.004 0.000 0.273 91 L C -0.406 176.465 176.870 0.002 0.000 1.000 91 L CA -0.382 54.468 54.840 0.017 0.000 0.819 91 L CB 2.479 44.560 42.059 0.036 0.000 1.284 91 L HN 0.004 nan 8.230 nan 0.000 0.418 92 E N 0.730 120.939 120.200 0.015 0.000 2.281 92 E HA 0.262 4.615 4.350 0.004 0.000 0.262 92 E C -1.371 175.250 176.600 0.035 0.000 0.933 92 E CA -1.090 55.319 56.400 0.015 0.000 0.809 92 E CB 1.629 31.326 29.700 -0.004 0.000 1.242 92 E HN 0.431 nan 8.360 nan 0.000 0.418 93 D N 0.408 120.831 120.400 0.039 0.000 2.533 93 D HA 0.115 4.758 4.640 0.004 0.000 0.236 93 D C 1.025 177.345 176.300 0.034 0.000 1.137 93 D CA 1.665 55.691 54.000 0.044 0.000 0.867 93 D CB 0.626 41.448 40.800 0.038 0.000 1.170 93 D HN 0.756 nan 8.370 nan 0.000 0.474 94 G N 2.357 111.179 108.800 0.037 0.000 2.199 94 G HA2 -0.268 3.695 3.960 0.004 0.000 0.254 94 G HA3 -0.268 3.695 3.960 0.004 0.000 0.254 94 G C 0.096 175.015 174.900 0.033 0.000 0.982 94 G CA -0.053 45.066 45.100 0.032 0.000 0.632 94 G HN 0.540 nan 8.290 nan 0.000 0.529 95 D N 0.371 120.793 120.400 0.036 0.000 2.443 95 D HA 0.398 5.041 4.640 0.004 0.000 0.239 95 D C 0.731 177.055 176.300 0.041 0.000 1.136 95 D CA 0.102 54.125 54.000 0.039 0.000 0.879 95 D CB 1.547 42.372 40.800 0.042 0.000 1.195 95 D HN 0.161 nan 8.370 nan 0.000 0.443 96 V N 3.715 123.655 119.914 0.042 0.000 2.432 96 V HA 0.285 4.408 4.120 0.004 0.000 0.275 96 V C 0.260 176.378 176.094 0.039 0.000 1.043 96 V CA -0.475 61.847 62.300 0.038 0.000 0.925 96 V CB 0.609 32.461 31.823 0.049 0.000 0.985 96 V HN 0.260 nan 8.190 nan 0.000 0.466 97 I N 5.487 126.070 120.570 0.022 0.000 2.509 97 I HA 0.557 4.729 4.170 0.004 0.000 0.293 97 I C -0.643 175.466 176.117 -0.013 0.000 1.020 97 I CA -0.813 60.506 61.300 0.032 0.000 1.088 97 I CB 1.665 39.691 38.000 0.044 0.000 1.267 97 I HN 0.386 nan 8.210 nan 0.000 0.430 98 L N 6.583 127.809 121.223 0.006 0.000 2.296 98 L HA 0.605 4.947 4.340 0.004 0.000 0.286 98 L C -0.881 176.017 176.870 0.047 0.000 1.023 98 L CA -0.238 54.580 54.840 -0.035 0.000 0.812 98 L CB 0.836 42.887 42.059 -0.013 0.000 1.223 98 L HN 0.378 nan 8.230 nan 0.000 0.421 99 I N 4.923 125.514 120.570 0.034 0.000 2.321 99 I HA 0.333 4.505 4.170 0.004 0.000 0.291 99 I C 0.852 177.041 176.117 0.120 0.000 0.998 99 I CA -0.340 61.026 61.300 0.110 0.000 1.227 99 I CB 0.975 39.009 38.000 0.058 0.000 1.368 99 I HN 0.760 nan 8.210 nan 0.000 0.466 100 G N 5.162 114.053 108.800 0.153 0.000 2.444 100 G HA2 0.133 4.096 3.960 0.004 0.000 0.303 100 G HA3 0.133 4.096 3.960 0.004 0.000 0.303 100 G C -0.267 174.730 174.900 0.162 0.000 1.032 100 G CA -0.216 44.959 45.100 0.124 0.000 1.137 100 G HN 0.757 nan 8.290 nan 0.000 0.430 101 H N 1.925 121.031 119.070 0.060 0.000 2.705 101 H HA 0.388 4.947 4.556 0.004 0.000 0.291 101 H C 1.049 176.412 175.328 0.058 0.000 1.085 101 H CA -0.073 56.011 56.048 0.059 0.000 1.357 101 H CB 1.011 30.790 29.762 0.029 0.000 1.419 101 H HN 0.360 nan 8.280 nan 0.000 0.462 102 T N 1.499 116.088 114.554 0.059 0.000 3.200 102 T HA 0.513 4.866 4.350 0.004 0.000 0.284 102 T C 0.684 175.424 174.700 0.066 0.000 1.009 102 T CA -0.007 62.157 62.100 0.107 0.000 0.907 102 T CB 0.386 69.298 68.868 0.074 0.000 1.120 102 T HN 0.770 nan 8.240 nan 0.000 0.534 103 G N 0.818 109.527 108.800 -0.152 0.000 2.352 103 G HA2 0.165 4.128 3.960 0.004 0.000 0.283 103 G HA3 0.165 4.128 3.960 0.004 0.000 0.283 103 G C -0.016 174.660 174.900 -0.373 0.000 1.308 103 G CA 0.039 45.071 45.100 -0.112 0.000 0.892 103 G HN 0.189 nan 8.290 nan 0.000 0.504 104 H N -0.619 118.243 119.070 -0.348 0.000 2.394 104 H HA -0.119 4.439 4.556 0.004 0.000 0.297 104 H C 2.177 177.162 175.328 -0.572 0.000 1.113 104 H CA 3.151 58.894 56.048 -0.509 0.000 1.277 104 H CB -0.152 29.162 29.762 -0.746 0.000 1.370 104 H HN 0.499 nan 8.280 nan 0.000 0.506 105 W N 0.001 121.160 121.300 -0.234 0.000 2.465 105 W HA 0.060 4.723 4.660 0.004 0.000 0.268 105 W C 2.778 179.144 176.519 -0.254 0.000 1.242 105 W CA 0.697 57.904 57.345 -0.229 0.000 1.248 105 W CB -0.371 29.065 29.460 -0.040 0.000 1.118 105 W HN 0.318 nan 8.180 nan 0.000 0.587 106 G N 0.323 108.983 108.800 -0.234 0.000 2.408 106 G HA2 -0.237 3.725 3.960 0.004 0.000 0.217 106 G HA3 -0.237 3.725 3.960 0.004 0.000 0.217 106 G C 1.211 176.022 174.900 -0.149 0.000 1.150 106 G CA 1.353 46.321 45.100 -0.220 0.000 0.776 106 G HN 0.134 nan 8.290 nan 0.000 0.542 107 D N 0.313 120.567 120.400 -0.244 0.000 2.117 107 D HA -0.068 4.574 4.640 0.004 0.000 0.198 107 D C 2.512 178.674 176.300 -0.230 0.000 0.982 107 D CA 0.794 54.704 54.000 -0.149 0.000 0.828 107 D CB -0.091 40.628 40.800 -0.136 0.000 0.967 107 D HN 0.192 nan 8.370 nan 0.000 0.464 108 R N 1.088 121.347 120.500 -0.402 0.000 2.075 108 R HA -0.100 4.242 4.340 0.004 0.000 0.232 108 R C 2.385 178.598 176.300 -0.145 0.000 1.126 108 R CA 1.756 57.708 56.100 -0.246 0.000 0.963 108 R CB -0.251 29.915 30.300 -0.222 0.000 0.858 108 R HN 0.165 nan 8.270 nan 0.000 0.435 109 S N -0.238 115.331 115.700 -0.219 0.000 2.368 109 S HA -0.067 4.406 4.470 0.004 0.000 0.224 109 S C 2.207 176.648 174.600 -0.265 0.000 1.029 109 S CA 0.830 58.786 58.200 -0.406 0.000 0.988 109 S CB -0.516 62.076 63.200 -1.014 0.000 0.838 109 S HN 0.392 nan 8.310 nan 0.000 0.462 110 A N 2.381 125.096 122.820 -0.174 0.000 1.908 110 A HA -0.163 4.160 4.320 0.004 0.000 0.218 110 A C 1.999 179.538 177.584 -0.075 0.000 1.181 110 A CA 1.958 53.937 52.037 -0.097 0.000 0.627 110 A CB -1.191 17.780 19.000 -0.048 0.000 0.818 110 A HN 0.588 nan 8.150 nan 0.000 0.445 111 D N -0.342 120.010 120.400 -0.081 0.000 2.092 111 D HA -0.186 4.457 4.640 0.004 0.000 0.193 111 D C 1.983 178.239 176.300 -0.073 0.000 0.994 111 D CA 2.006 55.966 54.000 -0.066 0.000 0.828 111 D CB -0.315 40.448 40.800 -0.061 0.000 0.963 111 D HN 0.465 nan 8.370 nan 0.000 0.450 112 M N -0.019 119.538 119.600 -0.072 0.000 2.117 112 M HA -0.085 4.398 4.480 0.004 0.000 0.262 112 M C 2.401 178.698 176.300 -0.005 0.000 1.065 112 M CA 1.535 56.791 55.300 -0.073 0.000 1.114 112 M CB -0.270 32.337 32.600 0.011 0.000 1.361 112 M HN 0.113 nan 8.290 nan 0.000 0.408 113 A N 0.032 122.869 122.820 0.028 0.000 1.902 113 A HA -0.194 4.129 4.320 0.004 0.000 0.217 113 A C 2.251 179.874 177.584 0.065 0.000 1.181 113 A CA 2.370 54.461 52.037 0.090 0.000 0.623 113 A CB -1.265 17.745 19.000 0.018 0.000 0.818 113 A HN 0.554 nan 8.150 nan 0.000 0.443 114 T N -1.311 113.244 114.554 0.002 0.000 2.821 114 T HA -0.162 4.191 4.350 0.004 0.000 0.267 114 T C 1.976 176.666 174.700 -0.018 0.000 1.046 114 T CA 1.532 63.631 62.100 -0.003 0.000 1.139 114 T CB -0.367 68.492 68.868 -0.015 0.000 0.871 114 T HN 0.543 nan 8.240 nan 0.000 0.454 115 R N -0.816 119.634 120.500 -0.084 0.000 2.120 115 R HA -0.028 4.315 4.340 0.004 0.000 0.234 115 R C 1.845 178.060 176.300 -0.142 0.000 1.123 115 R CA 1.481 57.485 56.100 -0.160 0.000 0.975 115 R CB -0.364 29.764 30.300 -0.288 0.000 0.866 115 R HN 0.470 nan 8.270 nan 0.000 0.446 116 Y N -0.513 119.808 120.300 0.035 0.000 2.529 116 Y HA 0.150 4.703 4.550 0.004 0.000 0.290 116 Y C 1.581 177.502 175.900 0.035 0.000 1.177 116 Y CA 0.661 58.789 58.100 0.047 0.000 1.305 116 Y CB 0.311 38.805 38.460 0.056 0.000 1.047 116 Y HN 0.298 nan 8.280 nan 0.000 0.522 117 G N -0.711 108.171 108.800 0.136 0.000 2.157 117 G HA2 -0.159 3.804 3.960 0.004 0.000 0.239 117 G HA3 -0.159 3.804 3.960 0.004 0.000 0.239 117 G C 0.431 175.376 174.900 0.075 0.000 0.982 117 G CA -0.095 45.059 45.100 0.090 0.000 0.650 117 G HN 0.612 nan 8.290 nan 0.000 0.527 118 A N -0.197 122.673 122.820 0.083 0.000 2.313 118 A HA 0.569 4.891 4.320 0.004 0.000 0.261 118 A C 0.269 177.875 177.584 0.036 0.000 1.090 118 A CA 0.421 52.495 52.037 0.060 0.000 0.807 118 A CB 0.524 19.565 19.000 0.067 0.000 1.055 118 A HN 0.413 nan 8.150 nan 0.000 0.492 119 D N 1.335 121.752 120.400 0.029 0.000 2.411 119 D HA 0.362 5.004 4.640 0.004 0.000 0.225 119 D C -0.706 175.594 176.300 0.000 0.000 1.156 119 D CA 0.011 54.022 54.000 0.017 0.000 0.874 119 D CB 0.404 41.218 40.800 0.024 0.000 1.034 119 D HN 0.103 nan 8.370 nan 0.000 0.502 120 V N 5.780 125.687 119.914 -0.012 0.000 2.432 120 V HA 0.423 4.545 4.120 0.004 0.000 0.275 120 V C 0.581 176.629 176.094 -0.077 0.000 1.043 120 V CA -0.592 61.686 62.300 -0.036 0.000 0.925 120 V CB 0.990 32.796 31.823 -0.027 0.000 0.985 120 V HN 0.363 nan 8.190 nan 0.000 0.466 121 R N 3.299 123.710 120.500 -0.148 0.000 2.711 121 R HA 0.780 5.123 4.340 0.004 0.000 0.284 121 R C -1.063 175.098 176.300 -0.232 0.000 0.968 121 R CA -0.796 55.120 56.100 -0.306 0.000 0.924 121 R CB 2.292 32.132 30.300 -0.767 0.000 1.162 121 R HN 0.484 nan 8.270 nan 0.000 0.465 122 V N 1.612 121.419 119.914 -0.179 0.000 2.638 122 V HA 0.505 4.628 4.120 0.004 0.000 0.306 122 V C -1.231 174.856 176.094 -0.011 0.000 1.052 122 V CA -0.798 61.467 62.300 -0.058 0.000 0.885 122 V CB 2.206 34.019 31.823 -0.017 0.000 0.999 122 V HN 0.484 nan 8.190 nan 0.000 0.424 123 V N 6.980 126.915 119.914 0.034 0.000 2.409 123 V HA 0.640 4.762 4.120 0.004 0.000 0.291 123 V C -0.292 175.839 176.094 0.063 0.000 1.020 123 V CA -0.561 61.774 62.300 0.059 0.000 0.848 123 V CB 1.700 33.570 31.823 0.078 0.000 0.990 123 V HN 1.030 nan 8.190 nan 0.000 0.430 124 K N 4.252 124.666 120.400 0.024 0.000 2.185 124 K HA 0.588 4.911 4.320 0.004 0.000 0.269 124 K C 0.320 176.941 176.600 0.035 0.000 0.987 124 K CA -0.283 56.010 56.287 0.009 0.000 0.865 124 K CB 1.423 33.854 32.500 -0.116 0.000 1.090 124 K HN 0.918 nan 8.250 nan 0.000 0.450 125 S N 3.027 118.775 115.700 0.081 0.000 2.589 125 S HA 0.206 4.679 4.470 0.004 0.000 0.265 125 S C 0.074 174.694 174.600 0.034 0.000 1.342 125 S CA -0.586 57.649 58.200 0.058 0.000 1.005 125 S CB 0.614 63.862 63.200 0.080 0.000 0.909 125 S HN 0.384 nan 8.310 nan 0.000 0.555 126 K N 0.712 121.120 120.400 0.014 0.000 2.319 126 K HA 0.174 4.496 4.320 0.004 0.000 0.265 126 K C 0.027 176.627 176.600 0.001 0.000 1.000 126 K CA -0.422 55.864 56.287 -0.002 0.000 0.943 126 K CB 0.620 33.110 32.500 -0.017 0.000 0.950 126 K HN 0.584 nan 8.250 nan 0.000 0.485 127 V N 2.236 122.140 119.914 -0.017 0.000 2.557 127 V HA 0.101 4.223 4.120 0.004 0.000 0.301 127 V C 1.270 177.297 176.094 -0.112 0.000 1.026 127 V CA 1.846 64.125 62.300 -0.034 0.000 1.137 127 V CB -0.337 31.455 31.823 -0.051 0.000 0.917 127 V HN 1.003 nan 8.190 nan 0.000 0.484 128 G N 4.170 112.918 108.800 -0.087 0.000 2.166 128 G HA2 -0.252 3.710 3.960 0.004 0.000 0.260 128 G HA3 -0.252 3.710 3.960 0.004 0.000 0.260 128 G C 0.124 174.997 174.900 -0.045 0.000 0.986 128 G CA 0.749 45.768 45.100 -0.134 0.000 0.683 128 G HN 0.837 nan 8.290 nan 0.000 0.527 129 Q N -0.245 119.549 119.800 -0.011 0.000 2.359 129 Q HA 0.651 4.994 4.340 0.004 0.000 0.275 129 Q C 0.475 176.485 176.000 0.016 0.000 1.082 129 Q CA -0.217 55.581 55.803 -0.008 0.000 0.849 129 Q CB 1.842 30.567 28.738 -0.021 0.000 1.377 129 Q HN 0.527 nan 8.270 nan 0.000 0.452 130 S N 0.193 115.894 115.700 0.002 0.000 2.645 130 S HA 0.465 4.938 4.470 0.004 0.000 0.266 130 S C -0.005 174.594 174.600 -0.002 0.000 1.258 130 S CA -0.756 57.445 58.200 0.001 0.000 0.990 130 S CB 0.379 63.567 63.200 -0.020 0.000 0.967 130 S HN 0.457 nan 8.310 nan 0.000 0.556 131 L N 2.500 123.722 121.223 -0.002 0.000 2.380 131 L HA 0.313 4.656 4.340 0.004 0.000 0.273 131 L C 1.011 177.865 176.870 -0.027 0.000 1.138 131 L CA -0.446 54.390 54.840 -0.005 0.000 0.832 131 L CB 1.065 43.126 42.059 0.004 0.000 1.124 131 L HN 0.952 nan 8.230 nan 0.000 0.454 132 S N 2.809 118.494 115.700 -0.026 0.000 2.614 132 S HA 0.182 4.655 4.470 0.004 0.000 0.265 132 S C 1.127 175.702 174.600 -0.042 0.000 1.303 132 S CA -0.747 57.431 58.200 -0.037 0.000 1.000 132 S CB 1.009 64.191 63.200 -0.031 0.000 0.935 132 S HN 0.690 nan 8.310 nan 0.000 0.551 133 L N 0.303 121.494 121.223 -0.053 0.000 2.079 133 L HA -0.143 4.199 4.340 0.004 0.000 0.210 133 L C 1.739 178.586 176.870 -0.038 0.000 1.081 133 L CA 1.867 56.674 54.840 -0.055 0.000 0.752 133 L CB -0.679 41.342 42.059 -0.063 0.000 0.896 133 L HN 0.746 nan 8.230 nan 0.000 0.433 134 D N -0.147 120.234 120.400 -0.032 0.000 2.117 134 D HA -0.202 4.440 4.640 0.004 0.000 0.197 134 D C 2.069 178.356 176.300 -0.021 0.000 0.987 134 D CA 1.147 55.132 54.000 -0.025 0.000 0.829 134 D CB 0.012 40.798 40.800 -0.023 0.000 0.961 134 D HN 0.410 nan 8.370 nan 0.000 0.460 135 E N -0.033 120.156 120.200 -0.018 0.000 2.110 135 E HA -0.101 4.251 4.350 0.004 0.000 0.193 135 E C 2.288 178.887 176.600 -0.002 0.000 0.988 135 E CA 0.433 56.828 56.400 -0.008 0.000 0.804 135 E CB 0.030 29.728 29.700 -0.004 0.000 0.745 135 E HN 0.311 nan 8.360 nan 0.000 0.458 136 I N 0.540 121.105 120.570 -0.009 0.000 2.202 136 I HA -0.261 3.912 4.170 0.004 0.000 0.242 136 I C 2.709 178.821 176.117 -0.009 0.000 1.091 136 I CA 0.956 62.253 61.300 -0.005 0.000 1.368 136 I CB -0.220 37.766 38.000 -0.022 0.000 1.058 136 I HN 0.019 nan 8.210 nan 0.000 0.410 137 R N 1.111 121.598 120.500 -0.021 0.000 2.080 137 R HA -0.224 4.118 4.340 0.004 0.000 0.236 137 R C 1.930 178.202 176.300 -0.047 0.000 1.137 137 R CA 2.275 58.355 56.100 -0.033 0.000 0.943 137 R CB -0.226 30.059 30.300 -0.025 0.000 0.846 137 R HN 0.273 nan 8.270 nan 0.000 0.431 138 D N 0.101 120.480 120.400 -0.035 0.000 2.123 138 D HA -0.160 4.483 4.640 0.004 0.000 0.196 138 D C 1.716 177.990 176.300 -0.044 0.000 0.992 138 D CA 1.714 55.688 54.000 -0.043 0.000 0.833 138 D CB -0.326 40.455 40.800 -0.032 0.000 0.954 138 D HN 0.444 nan 8.370 nan 0.000 0.455 139 A N 0.333 123.154 122.820 0.001 0.000 1.930 139 A HA -0.067 4.255 4.320 0.004 0.000 0.217 139 A C 2.370 180.010 177.584 0.093 0.000 1.175 139 A CA 0.671 52.753 52.037 0.075 0.000 0.627 139 A CB -0.680 18.410 19.000 0.150 0.000 0.815 139 A HN 0.198 nan 8.150 nan 0.000 0.443 140 L N -0.558 120.679 121.223 0.023 0.000 2.046 140 L HA -0.183 4.159 4.340 0.004 0.000 0.208 140 L C 2.505 179.322 176.870 -0.088 0.000 1.077 140 L CA 1.093 55.925 54.840 -0.014 0.000 0.747 140 L CB -0.410 41.610 42.059 -0.065 0.000 0.896 140 L HN 0.397 nan 8.230 nan 0.000 0.432 141 L N -1.091 120.048 121.223 -0.140 0.000 2.109 141 L HA -0.197 4.146 4.340 0.004 0.000 0.207 141 L C 2.456 179.251 176.870 -0.125 0.000 1.086 141 L CA 0.659 55.394 54.840 -0.174 0.000 0.760 141 L CB -0.317 41.649 42.059 -0.156 0.000 0.910 141 L HN 0.235 nan 8.230 nan 0.000 0.437 142 I N -0.510 119.971 120.570 -0.149 0.000 2.286 142 I HA -0.215 3.957 4.170 0.004 0.000 0.245 142 I C 2.280 178.245 176.117 -0.253 0.000 1.104 142 I CA 1.726 62.884 61.300 -0.237 0.000 1.397 142 I CB -1.079 36.706 38.000 -0.359 0.000 1.072 142 I HN 0.267 nan 8.210 nan 0.000 0.417 143 H N 0.468 119.523 119.070 -0.024 0.000 2.547 143 H HA 0.126 4.685 4.556 0.004 0.000 0.272 143 H C 0.205 175.532 175.328 -0.003 0.000 0.971 143 H CA -0.075 55.968 56.048 -0.008 0.000 1.245 143 H CB 0.202 29.964 29.762 0.000 0.000 1.440 143 H HN 0.056 nan 8.280 nan 0.000 0.540 144 K N 1.053 121.505 120.400 0.086 0.000 3.278 144 K HA -0.130 4.193 4.320 0.004 0.000 0.270 144 K C -2.672 173.978 176.600 0.084 0.000 0.955 144 K CA 0.126 56.449 56.287 0.060 0.000 0.723 144 K CB -1.021 31.505 32.500 0.043 0.000 1.382 144 K HN 0.421 nan 8.250 nan 0.000 0.461 145 P HA 0.032 nan 4.420 nan 0.000 0.276 145 P C 0.515 177.865 177.300 0.084 0.000 1.252 145 P CA -0.264 62.885 63.100 0.082 0.000 0.802 145 P CB 1.422 33.166 31.700 0.072 0.000 1.035 146 S N -0.347 115.399 115.700 0.077 0.000 2.503 146 S HA 0.137 4.610 4.470 0.004 0.000 0.217 146 S C 0.647 175.304 174.600 0.094 0.000 0.999 146 S CA 0.090 58.339 58.200 0.082 0.000 0.914 146 S CB -0.171 63.069 63.200 0.067 0.000 0.782 146 S HN 0.279 nan 8.310 nan 0.000 0.520 147 V N 1.946 121.917 119.914 0.094 0.000 2.709 147 V HA 0.624 4.747 4.120 0.004 0.000 0.308 147 V C -1.143 175.016 176.094 0.108 0.000 1.062 147 V CA -0.886 61.481 62.300 0.111 0.000 0.901 147 V CB 1.819 33.718 31.823 0.126 0.000 1.003 147 V HN 0.434 nan 8.190 nan 0.000 0.425 148 L N 4.634 125.920 121.223 0.105 0.000 2.322 148 L HA 0.722 5.065 4.340 0.004 0.000 0.281 148 L C -1.297 175.647 176.870 0.123 0.000 1.014 148 L CA -0.188 54.710 54.840 0.098 0.000 0.815 148 L CB 1.419 43.508 42.059 0.049 0.000 1.247 148 L HN 0.571 nan 8.230 nan 0.000 0.421 149 F N 5.834 125.789 119.950 0.009 0.000 2.449 149 F HA 0.721 5.251 4.527 0.004 0.000 0.342 149 F C -1.445 174.349 175.800 -0.012 0.000 1.127 149 F CA -0.572 57.431 58.000 0.005 0.000 0.975 149 F CB 1.134 40.149 39.000 0.025 0.000 1.146 149 F HN 0.371 nan 8.300 nan 0.000 0.444 150 L N 4.478 125.461 121.223 -0.399 0.000 2.354 150 L HA 0.559 4.901 4.340 0.004 0.000 0.264 150 L C -0.527 176.107 176.870 -0.394 0.000 1.008 150 L CA -0.895 53.807 54.840 -0.229 0.000 0.819 150 L CB 2.568 44.516 42.059 -0.186 0.000 1.339 150 L HN 0.450 nan 8.230 nan 0.000 0.420 151 T N 0.549 115.018 114.554 -0.142 0.000 2.756 151 T HA 0.133 4.485 4.350 0.004 0.000 0.290 151 T C 0.591 175.194 174.700 -0.162 0.000 0.985 151 T CA -0.227 61.781 62.100 -0.155 0.000 0.955 151 T CB 1.728 70.624 68.868 0.048 0.000 0.930 151 T HN 0.628 nan 8.240 nan 0.000 0.451 152 Q N 3.208 122.865 119.800 -0.238 0.000 2.046 152 Q HA 0.003 4.346 4.340 0.004 0.000 0.200 152 Q C 0.977 176.900 176.000 -0.129 0.000 0.975 152 Q CA 1.076 56.772 55.803 -0.180 0.000 0.836 152 Q CB -0.006 28.613 28.738 -0.200 0.000 0.896 152 Q HN 0.742 nan 8.270 nan 0.000 0.428 153 G N 1.409 110.117 108.800 -0.155 0.000 2.671 153 G HA2 0.141 4.104 3.960 0.004 0.000 0.318 153 G HA3 0.141 4.104 3.960 0.004 0.000 0.318 153 G C -1.606 173.253 174.900 -0.067 0.000 1.250 153 G CA -0.522 44.519 45.100 -0.098 0.000 1.028 153 G HN 0.178 nan 8.290 nan 0.000 0.501 154 D N 2.484 122.906 120.400 0.036 0.000 2.339 154 D HA 0.086 4.728 4.640 0.004 0.000 0.241 154 D C 1.579 178.006 176.300 0.211 0.000 1.183 154 D CA -0.192 53.922 54.000 0.191 0.000 0.859 154 D CB 1.258 42.186 40.800 0.214 0.000 1.067 154 D HN 0.315 nan 8.370 nan 0.000 0.484 155 S N 1.631 117.514 115.700 0.306 0.000 2.522 155 S HA -0.139 4.333 4.470 0.004 0.000 0.227 155 S C 1.834 176.555 174.600 0.202 0.000 0.986 155 S CA 0.701 59.042 58.200 0.235 0.000 0.929 155 S CB -0.073 63.267 63.200 0.232 0.000 0.769 155 S HN 0.425 nan 8.310 nan 0.000 0.529 156 S N 2.093 117.922 115.700 0.215 0.000 2.414 156 S HA -0.075 4.397 4.470 0.004 0.000 0.227 156 S C 1.842 176.404 174.600 -0.064 0.000 1.022 156 S CA 1.084 59.285 58.200 0.002 0.000 0.958 156 S CB -1.030 62.116 63.200 -0.090 0.000 0.797 156 S HN 0.740 nan 8.310 nan 0.000 0.493 157 T N -3.471 111.100 114.554 0.027 0.000 2.985 157 T HA 0.513 4.866 4.350 0.004 0.000 0.254 157 T C 1.445 176.215 174.700 0.116 0.000 1.021 157 T CA 0.478 62.609 62.100 0.051 0.000 0.957 157 T CB -0.042 68.938 68.868 0.186 0.000 1.047 157 T HN 1.234 nan 8.240 nan 0.000 0.511 158 G N 1.139 109.993 108.800 0.089 0.000 2.198 158 G HA2 -0.172 3.791 3.960 0.004 0.000 0.257 158 G HA3 -0.172 3.791 3.960 0.004 0.000 0.257 158 G C -0.119 174.836 174.900 0.091 0.000 1.042 158 G CA 0.050 45.204 45.100 0.089 0.000 0.791 158 G HN 0.715 nan 8.290 nan 0.000 0.502 159 V N 0.623 120.589 119.914 0.087 0.000 2.459 159 V HA 0.658 4.780 4.120 0.004 0.000 0.295 159 V C 0.286 176.400 176.094 0.033 0.000 1.029 159 V CA -0.974 61.364 62.300 0.064 0.000 0.874 159 V CB 1.731 33.600 31.823 0.077 0.000 0.985 159 V HN 0.443 nan 8.190 nan 0.000 0.438 160 L N 4.950 126.181 121.223 0.015 0.000 2.264 160 L HA 0.552 4.894 4.340 0.004 0.000 0.289 160 L C -0.121 176.731 176.870 -0.030 0.000 1.044 160 L CA -0.080 54.753 54.840 -0.011 0.000 0.807 160 L CB 1.380 43.437 42.059 -0.003 0.000 1.192 160 L HN 0.765 nan 8.230 nan 0.000 0.425 161 Q N 3.555 123.323 119.800 -0.052 0.000 2.296 161 Q HA 0.563 4.905 4.340 0.004 0.000 0.257 161 Q C 0.035 175.964 176.000 -0.118 0.000 0.942 161 Q CA -0.059 55.700 55.803 -0.073 0.000 0.939 161 Q CB 1.395 30.088 28.738 -0.075 0.000 1.198 161 Q HN 0.842 nan 8.270 nan 0.000 0.429 162 G N 3.315 112.035 108.800 -0.134 0.000 2.491 162 G HA2 0.352 4.314 3.960 0.004 0.000 0.242 162 G HA3 0.352 4.314 3.960 0.004 0.000 0.242 162 G C -0.070 174.657 174.900 -0.288 0.000 1.266 162 G CA -0.354 44.617 45.100 -0.215 0.000 0.844 162 G HN 0.776 nan 8.290 nan 0.000 0.571 163 L N 0.354 121.283 121.223 -0.492 0.000 3.039 163 L HA 0.218 4.560 4.340 0.004 0.000 0.269 163 L C 0.775 177.253 176.870 -0.652 0.000 1.169 163 L CA -0.058 54.471 54.840 -0.519 0.000 0.986 163 L CB 0.285 42.067 42.059 -0.462 0.000 1.377 163 L HN 0.502 nan 8.230 nan 0.000 0.575 164 E N 1.044 120.780 120.200 -0.774 0.000 2.415 164 E HA 0.217 4.569 4.350 0.004 0.000 0.263 164 E C 1.094 177.504 176.600 -0.317 0.000 0.995 164 E CA 0.808 56.830 56.400 -0.630 0.000 0.915 164 E CB 0.548 29.961 29.700 -0.477 0.000 0.951 164 E HN 0.326 nan 8.360 nan 0.000 0.449 165 G N 1.913 110.583 108.800 -0.217 0.000 2.253 165 G HA2 -0.390 3.572 3.960 0.004 0.000 0.251 165 G HA3 -0.390 3.572 3.960 0.004 0.000 0.251 165 G C 1.041 175.870 174.900 -0.119 0.000 0.998 165 G CA 0.490 45.515 45.100 -0.125 0.000 0.621 165 G HN 0.586 nan 8.290 nan 0.000 0.524 166 V N -0.712 119.108 119.914 -0.156 0.000 2.323 166 V HA 0.298 4.421 4.120 0.004 0.000 0.244 166 V C 2.717 178.719 176.094 -0.153 0.000 1.041 166 V CA 2.365 64.584 62.300 -0.134 0.000 1.025 166 V CB -1.350 30.387 31.823 -0.143 0.000 0.656 166 V HN 1.065 nan 8.190 nan 0.000 0.451 167 G N 0.074 108.765 108.800 -0.181 0.000 2.418 167 G HA2 -0.169 3.794 3.960 0.004 0.000 0.217 167 G HA3 -0.169 3.794 3.960 0.004 0.000 0.217 167 G C 1.766 176.369 174.900 -0.495 0.000 1.158 167 G CA 1.454 46.343 45.100 -0.352 0.000 0.771 167 G HN 0.939 nan 8.290 nan 0.000 0.545 168 A N 0.443 123.140 122.820 -0.206 0.000 1.908 168 A HA -0.007 4.315 4.320 0.004 0.000 0.218 168 A C 2.368 179.908 177.584 -0.074 0.000 1.181 168 A CA 1.821 53.803 52.037 -0.092 0.000 0.627 168 A CB -0.470 18.515 19.000 -0.025 0.000 0.818 168 A HN 0.476 nan 8.150 nan 0.000 0.445 169 L N -0.350 120.835 121.223 -0.063 0.000 2.056 169 L HA -0.129 4.213 4.340 0.004 0.000 0.207 169 L C 2.485 179.409 176.870 0.090 0.000 1.078 169 L CA 2.055 56.912 54.840 0.029 0.000 0.749 169 L CB -0.962 41.119 42.059 0.036 0.000 0.901 169 L HN 0.461 nan 8.230 nan 0.000 0.433 170 C N -0.186 119.103 119.300 -0.019 0.000 2.401 170 C HA -0.205 4.257 4.460 0.004 0.000 0.276 170 C C 2.616 177.678 174.990 0.120 0.000 1.233 170 C CA 0.971 60.005 59.018 0.027 0.000 1.753 170 C CB -1.468 26.218 27.740 -0.091 0.000 2.029 170 C HN 0.637 nan 8.230 nan 0.000 0.478 171 H N 0.211 119.305 119.070 0.040 0.000 2.524 171 H HA -0.036 4.522 4.556 0.004 0.000 0.282 171 H C 2.123 177.419 175.328 -0.054 0.000 1.016 171 H CA 0.868 56.923 56.048 0.011 0.000 1.270 171 H CB -0.596 29.177 29.762 0.018 0.000 1.394 171 H HN 0.661 nan 8.280 nan 0.000 0.568 172 Q N -0.137 119.638 119.800 -0.041 0.000 2.436 172 Q HA -0.054 4.288 4.340 0.004 0.000 0.209 172 Q C 0.341 176.000 176.000 -0.568 0.000 0.965 172 Q CA 0.853 56.458 55.803 -0.330 0.000 0.910 172 Q CB 0.197 28.643 28.738 -0.486 0.000 0.980 172 Q HN 0.659 nan 8.270 nan 0.000 0.491 173 H N -1.281 117.831 119.070 0.071 0.000 2.665 173 H HA 0.235 4.794 4.556 0.004 0.000 0.248 173 H C -0.840 174.529 175.328 0.070 0.000 1.175 173 H CA -0.545 55.538 56.048 0.058 0.000 0.952 173 H CB 0.215 30.003 29.762 0.045 0.000 1.883 173 H HN 0.179 nan 8.280 nan 0.000 0.623 174 N N 0.138 118.917 118.700 0.130 0.000 2.716 174 N HA -0.223 4.519 4.740 0.004 0.000 0.250 174 N C -0.926 174.664 175.510 0.133 0.000 1.033 174 N CA 0.739 53.855 53.050 0.111 0.000 0.727 174 N CB -1.167 37.368 38.487 0.081 0.000 0.950 174 N HN 0.415 nan 8.380 nan 0.000 0.541 175 C N 0.580 119.987 119.300 0.178 0.000 2.456 175 C HA 0.650 5.113 4.460 0.004 0.000 0.325 175 C C 0.109 175.226 174.990 0.213 0.000 1.217 175 C CA -0.975 58.142 59.018 0.165 0.000 1.687 175 C CB 0.386 28.214 27.740 0.147 0.000 2.270 175 C HN 0.347 nan 8.230 nan 0.000 0.499 176 L N 4.680 126.005 121.223 0.171 0.000 2.375 176 L HA 0.530 4.872 4.340 0.004 0.000 0.271 176 L C -0.292 176.661 176.870 0.139 0.000 1.107 176 L CA -0.602 54.354 54.840 0.193 0.000 0.806 176 L CB 1.204 43.356 42.059 0.154 0.000 1.146 176 L HN 0.516 nan 8.230 nan 0.000 0.447 177 L N 4.087 125.382 121.223 0.120 0.000 2.305 177 L HA 0.557 4.899 4.340 0.004 0.000 0.284 177 L C -0.646 176.207 176.870 -0.028 0.000 1.013 177 L CA 0.070 54.919 54.840 0.015 0.000 0.819 177 L CB 1.098 43.126 42.059 -0.051 0.000 1.227 177 L HN 0.332 nan 8.230 nan 0.000 0.417 178 I N 5.690 126.208 120.570 -0.086 0.000 2.404 178 I HA 0.539 4.711 4.170 0.004 0.000 0.293 178 I C -0.846 174.963 176.117 -0.513 0.000 0.992 178 I CA -0.896 60.285 61.300 -0.198 0.000 1.149 178 I CB 1.931 39.916 38.000 -0.026 0.000 1.315 178 I HN 0.269 nan 8.210 nan 0.000 0.446 179 V N 4.497 124.090 119.914 -0.534 0.000 2.531 179 V HA 0.254 4.376 4.120 0.004 0.000 0.301 179 V C -0.493 175.114 176.094 -0.812 0.000 1.034 179 V CA -0.680 61.232 62.300 -0.646 0.000 0.865 179 V CB 2.102 33.667 31.823 -0.431 0.000 0.995 179 V HN 0.671 nan 8.190 nan 0.000 0.424 180 D N 3.423 123.282 120.400 -0.901 0.000 2.295 180 D HA 0.208 4.850 4.640 0.004 0.000 0.248 180 D C 0.750 176.588 176.300 -0.771 0.000 1.154 180 D CA 0.049 53.404 54.000 -1.075 0.000 0.857 180 D CB 1.948 42.380 40.800 -0.614 0.000 1.117 180 D HN 0.739 nan 8.370 nan 0.000 0.468 181 T N 0.421 114.492 114.554 -0.805 0.000 3.252 181 T HA 0.118 4.471 4.350 0.004 0.000 0.286 181 T C 1.657 176.104 174.700 -0.422 0.000 1.013 181 T CA -0.274 61.507 62.100 -0.532 0.000 0.914 181 T CB -0.023 68.536 68.868 -0.515 0.000 1.131 181 T HN 0.131 nan 8.240 nan 0.000 0.529 182 V N 1.590 121.231 119.914 -0.455 0.000 2.282 182 V HA -0.133 3.990 4.120 0.004 0.000 0.249 182 V C 3.050 178.998 176.094 -0.243 0.000 1.057 182 V CA 2.381 64.499 62.300 -0.302 0.000 1.032 182 V CB -1.078 30.556 31.823 -0.314 0.000 0.645 182 V HN 0.758 nan 8.190 nan 0.000 0.447 183 A N -0.299 122.359 122.820 -0.270 0.000 2.132 183 A HA 0.010 4.332 4.320 0.004 0.000 0.213 183 A C 2.313 179.799 177.584 -0.163 0.000 1.154 183 A CA 1.223 53.152 52.037 -0.181 0.000 0.753 183 A CB -0.190 18.719 19.000 -0.150 0.000 0.826 183 A HN 0.647 nan 8.150 nan 0.000 0.469 184 S N -1.115 114.466 115.700 -0.198 0.000 2.497 184 S HA 0.244 4.717 4.470 0.004 0.000 0.221 184 S C 0.480 174.957 174.600 -0.204 0.000 1.037 184 S CA -0.281 57.812 58.200 -0.178 0.000 0.920 184 S CB -0.604 62.494 63.200 -0.170 0.000 0.800 184 S HN 0.277 nan 8.310 nan 0.000 0.505 185 L N 3.060 124.148 121.223 -0.224 0.000 2.499 185 L HA 0.490 4.833 4.340 0.004 0.000 0.273 185 L C 1.326 178.061 176.870 -0.225 0.000 1.195 185 L CA 1.734 56.443 54.840 -0.219 0.000 0.882 185 L CB 0.098 42.049 42.059 -0.179 0.000 1.133 185 L HN 0.576 nan 8.230 nan 0.000 0.483 186 G N 2.783 111.440 108.800 -0.238 0.000 2.253 186 G HA2 -0.269 3.694 3.960 0.004 0.000 0.251 186 G HA3 -0.269 3.694 3.960 0.004 0.000 0.251 186 G C 0.768 175.432 174.900 -0.393 0.000 0.998 186 G CA 0.321 45.257 45.100 -0.274 0.000 0.621 186 G HN 1.269 nan 8.290 nan 0.000 0.524 187 G N -0.563 108.026 108.800 -0.350 0.000 3.228 187 G HA2 0.755 4.717 3.960 0.004 0.000 0.245 187 G HA3 0.755 4.717 3.960 0.004 0.000 0.245 187 G C 0.240 175.077 174.900 -0.104 0.000 1.051 187 G CA 1.586 46.520 45.100 -0.277 0.000 0.809 187 G HN 1.796 nan 8.290 nan 0.000 0.531 188 A N -0.050 122.703 122.820 -0.113 0.000 2.594 188 A HA 0.776 5.098 4.320 0.004 0.000 0.295 188 A C -3.127 174.412 177.584 -0.075 0.000 1.071 188 A CA -1.163 50.844 52.037 -0.050 0.000 0.685 188 A CB 1.101 20.084 19.000 -0.028 0.000 1.285 188 A HN -0.031 nan 8.150 nan 0.000 0.405 189 P HA 0.397 nan 4.420 nan 0.000 0.266 189 P C -0.668 176.543 177.300 -0.148 0.000 1.195 189 P CA 0.285 63.345 63.100 -0.066 0.000 0.768 189 P CB 0.328 32.169 31.700 0.236 0.000 0.838 190 M N 4.076 123.249 119.600 -0.712 0.000 2.284 190 M HA 0.489 4.971 4.480 0.004 0.000 0.281 190 M C -2.291 173.142 176.300 -1.446 0.000 1.083 190 M CA -0.595 54.196 55.300 -0.849 0.000 0.965 190 M CB 0.887 33.190 32.600 -0.495 0.000 1.717 190 M HN 0.069 nan 8.290 nan 0.000 0.479 191 F N 5.653 124.783 119.950 -1.367 0.000 2.676 191 F HA 0.387 4.916 4.527 0.004 0.000 0.371 191 F C 1.042 176.419 175.800 -0.706 0.000 1.141 191 F CA -0.501 56.898 58.000 -1.001 0.000 1.133 191 F CB 1.445 39.748 39.000 -1.163 0.000 1.376 191 F HN 0.773 nan 8.300 nan 0.000 0.491 192 M N 0.811 120.230 119.600 -0.302 0.000 2.080 192 M HA -0.190 4.293 4.480 0.004 0.000 0.260 192 M C 1.140 177.412 176.300 -0.047 0.000 1.068 192 M CA 2.151 57.351 55.300 -0.168 0.000 1.109 192 M CB 0.087 32.587 32.600 -0.167 0.000 1.342 192 M HN 0.445 nan 8.290 nan 0.000 0.405 193 D N -0.509 119.870 120.400 -0.035 0.000 2.137 193 D HA -0.116 4.526 4.640 0.004 0.000 0.202 193 D C 2.012 178.335 176.300 0.037 0.000 0.970 193 D CA 0.972 54.983 54.000 0.020 0.000 0.837 193 D CB -0.433 40.379 40.800 0.018 0.000 0.981 193 D HN 0.356 nan 8.370 nan 0.000 0.475 194 R N -0.094 120.395 120.500 -0.018 0.000 2.096 194 R HA -0.126 4.216 4.340 0.004 0.000 0.235 194 R C 1.005 177.425 176.300 0.200 0.000 1.127 194 R CA 0.978 57.081 56.100 0.005 0.000 0.968 194 R CB -0.111 30.099 30.300 -0.150 0.000 0.861 194 R HN 0.215 nan 8.270 nan 0.000 0.440 195 W N 1.314 122.632 121.300 0.029 0.000 3.345 195 W HA 0.177 4.839 4.660 0.004 0.000 0.282 195 W C -0.184 176.318 176.519 -0.029 0.000 1.302 195 W CA -0.207 57.133 57.345 -0.008 0.000 1.724 195 W CB -0.424 29.027 29.460 -0.014 0.000 1.104 195 W HN 0.207 nan 8.180 nan 0.000 0.694 196 E N -0.307 120.013 120.200 0.201 0.000 2.360 196 E HA -0.248 4.104 4.350 0.004 0.000 0.238 196 E C -0.106 176.585 176.600 0.151 0.000 1.186 196 E CA 0.255 56.764 56.400 0.182 0.000 0.719 196 E CB -1.905 27.884 29.700 0.147 0.000 1.236 196 E HN 0.231 nan 8.360 nan 0.000 0.386 197 I N 0.821 121.458 120.570 0.112 0.000 2.474 197 I HA 0.028 4.201 4.170 0.004 0.000 0.287 197 I C 1.470 177.626 176.117 0.064 0.000 1.048 197 I CA -0.024 61.302 61.300 0.042 0.000 1.383 197 I CB 0.747 38.726 38.000 -0.036 0.000 1.412 197 I HN 0.027 nan 8.210 nan 0.000 0.531 198 D N 4.745 125.189 120.400 0.074 0.000 2.338 198 D HA 0.209 4.852 4.640 0.004 0.000 0.208 198 D C 0.275 176.603 176.300 0.047 0.000 0.997 198 D CA 0.551 54.616 54.000 0.108 0.000 0.880 198 D CB 0.777 41.681 40.800 0.173 0.000 0.980 198 D HN 0.558 nan 8.370 nan 0.000 0.509 199 A N 0.572 123.348 122.820 -0.073 0.000 2.517 199 A HA 0.684 5.007 4.320 0.004 0.000 0.297 199 A C -1.190 176.199 177.584 -0.325 0.000 1.050 199 A CA -0.518 51.359 52.037 -0.267 0.000 0.694 199 A CB 2.104 21.004 19.000 -0.168 0.000 1.277 199 A HN 0.057 nan 8.150 nan 0.000 0.400 200 M N 2.071 121.412 119.600 -0.431 0.000 2.465 200 M HA 0.702 5.184 4.480 0.004 0.000 0.284 200 M C -2.102 173.966 176.300 -0.387 0.000 1.212 200 M CA -0.575 54.424 55.300 -0.503 0.000 0.910 200 M CB 2.243 34.427 32.600 -0.694 0.000 1.725 200 M HN 1.051 nan 8.290 nan 0.000 0.477 201 Y N -0.429 119.602 120.300 -0.449 0.000 2.588 201 Y HA 0.935 5.488 4.550 0.004 0.000 0.343 201 Y C -1.301 174.460 175.900 -0.232 0.000 1.065 201 Y CA -0.776 57.175 58.100 -0.250 0.000 1.038 201 Y CB 1.440 39.761 38.460 -0.232 0.000 1.297 201 Y HN 0.619 nan 8.280 nan 0.000 0.467 202 T N 0.154 114.747 114.554 0.065 0.000 2.804 202 T HA 0.779 5.131 4.350 0.004 0.000 0.290 202 T C -0.302 174.428 174.700 0.051 0.000 1.099 202 T CA -0.486 61.594 62.100 -0.034 0.000 1.011 202 T CB 1.602 70.491 68.868 0.035 0.000 1.291 202 T HN 1.118 nan 8.240 nan 0.000 0.523 203 G N 0.063 108.858 108.800 -0.009 0.000 2.489 203 G HA2 0.492 4.454 3.960 0.004 0.000 0.327 203 G HA3 0.492 4.454 3.960 0.004 0.000 0.327 203 G C 0.821 175.731 174.900 0.017 0.000 1.189 203 G CA -0.271 44.836 45.100 0.012 0.000 0.962 203 G HN 0.715 nan 8.290 nan 0.000 0.486 204 S N -0.603 115.118 115.700 0.036 0.000 2.446 204 S HA -0.003 4.470 4.470 0.004 0.000 0.225 204 S C 1.181 175.803 174.600 0.037 0.000 1.016 204 S CA 0.528 58.751 58.200 0.039 0.000 0.943 204 S CB -0.182 63.053 63.200 0.058 0.000 0.786 204 S HN 0.793 nan 8.310 nan 0.000 0.508 208 L N 1.890 123.116 121.223 0.005 0.000 2.093 208 L HA 0.336 4.678 4.340 0.004 0.000 0.208 208 L C 2.038 178.931 176.870 0.039 0.000 1.085 208 L CA 2.476 57.330 54.840 0.023 0.000 0.755 208 L CB -0.939 41.131 42.059 0.017 0.000 0.904 208 L HN 0.658 nan 8.230 nan 0.000 0.435 209 G N -1.303 107.521 108.800 0.041 0.000 2.179 209 G HA2 -0.238 3.725 3.960 0.004 0.000 0.257 209 G HA3 -0.238 3.725 3.960 0.004 0.000 0.257 209 G C 0.551 175.480 174.900 0.047 0.000 1.010 209 G CA 0.347 45.475 45.100 0.046 0.000 0.736 209 G HN 0.707 nan 8.290 nan 0.000 0.513 210 A N 0.428 123.277 122.820 0.048 0.000 2.296 210 A HA 0.787 5.109 4.320 0.004 0.000 0.264 210 A C -1.098 176.521 177.584 0.059 0.000 1.097 210 A CA -0.718 51.353 52.037 0.056 0.000 0.811 210 A CB 0.441 19.476 19.000 0.058 0.000 1.072 210 A HN 0.279 nan 8.150 nan 0.000 0.495 211 P HA 0.190 nan 4.420 nan 0.000 0.269 211 P C -2.634 174.709 177.300 0.072 0.000 1.209 211 P CA -0.890 62.251 63.100 0.068 0.000 0.776 211 P CB -0.559 31.183 31.700 0.070 0.000 0.876 212 P HA 0.109 nan 4.420 nan 0.000 0.269 212 P C 0.953 178.312 177.300 0.098 0.000 1.217 212 P CA 0.910 64.062 63.100 0.086 0.000 0.783 212 P CB -0.002 31.752 31.700 0.091 0.000 0.898 213 G N -0.307 108.561 108.800 0.112 0.000 2.192 213 G HA2 -0.108 3.854 3.960 0.004 0.000 0.193 213 G HA3 -0.108 3.854 3.960 0.004 0.000 0.193 213 G C -0.386 174.606 174.900 0.153 0.000 0.999 213 G CA -0.193 44.988 45.100 0.135 0.000 0.659 213 G HN 0.450 nan 8.290 nan 0.000 0.503 214 I N 0.484 121.135 120.570 0.134 0.000 2.607 214 I HA 0.718 4.890 4.170 0.004 0.000 0.290 214 I C -0.220 175.956 176.117 0.098 0.000 1.129 214 I CA -0.767 60.620 61.300 0.145 0.000 1.042 214 I CB 2.222 40.311 38.000 0.149 0.000 1.242 214 I HN 0.232 nan 8.210 nan 0.000 0.421 215 T N 3.582 118.180 114.554 0.073 0.000 2.890 215 T HA 0.656 5.009 4.350 0.004 0.000 0.295 215 T C -2.938 171.735 174.700 -0.044 0.000 0.993 215 T CA -2.164 59.953 62.100 0.028 0.000 0.979 215 T CB 1.740 70.629 68.868 0.035 0.000 0.967 215 T HN 0.285 nan 8.240 nan 0.000 0.441 216 P HA 0.383 nan 4.420 nan 0.000 0.268 216 P C -0.907 176.344 177.300 -0.083 0.000 1.204 216 P CA -0.294 62.698 63.100 -0.180 0.000 0.768 216 P CB 0.801 32.369 31.700 -0.221 0.000 0.842 217 V N 1.783 121.512 119.914 -0.307 0.000 3.049 217 V HA 0.668 4.791 4.120 0.004 0.000 0.309 217 V C -0.403 175.404 176.094 -0.479 0.000 1.148 217 V CA -0.547 61.556 62.300 -0.329 0.000 0.990 217 V CB 2.341 33.843 31.823 -0.536 0.000 1.039 217 V HN 0.504 nan 8.190 nan 0.000 0.430 218 S N 1.771 117.238 115.700 -0.389 0.000 2.540 218 S HA 0.871 5.343 4.470 0.004 0.000 0.275 218 S C -1.839 172.466 174.600 -0.492 0.000 1.123 218 S CA -0.305 57.711 58.200 -0.306 0.000 0.907 218 S CB 1.126 64.365 63.200 0.065 0.000 1.081 218 S HN 0.439 nan 8.310 nan 0.000 0.476 219 F N 2.407 122.325 119.950 -0.054 0.000 2.540 219 F HA 0.505 5.035 4.527 0.004 0.000 0.317 219 F C 0.855 176.691 175.800 0.059 0.000 1.104 219 F CA -0.598 57.410 58.000 0.013 0.000 0.913 219 F CB 2.177 41.204 39.000 0.044 0.000 1.170 219 F HN 0.609 nan 8.300 nan 0.000 0.450 220 S N 0.279 116.120 115.700 0.236 0.000 2.624 220 S HA 0.101 4.573 4.470 0.004 0.000 0.263 220 S C 1.100 175.824 174.600 0.208 0.000 1.287 220 S CA -0.171 58.142 58.200 0.189 0.000 0.990 220 S CB 0.675 63.963 63.200 0.147 0.000 0.950 220 S HN 0.843 nan 8.310 nan 0.000 0.561 221 H N 1.122 120.254 119.070 0.104 0.000 2.353 221 H HA -0.071 4.488 4.556 0.004 0.000 0.298 221 H C 2.172 177.533 175.328 0.056 0.000 1.103 221 H CA 2.256 58.353 56.048 0.082 0.000 1.293 221 H CB -0.047 29.748 29.762 0.055 0.000 1.372 221 H HN 0.636 nan 8.280 nan 0.000 0.501 222 R N -0.317 120.200 120.500 0.028 0.000 2.096 222 R HA -0.091 4.251 4.340 0.004 0.000 0.235 222 R C 2.541 178.827 176.300 -0.023 0.000 1.127 222 R CA 1.034 57.105 56.100 -0.048 0.000 0.968 222 R CB -0.318 29.935 30.300 -0.077 0.000 0.861 222 R HN 0.429 nan 8.270 nan 0.000 0.440 223 A N 0.608 123.465 122.820 0.063 0.000 1.930 223 A HA -0.079 4.244 4.320 0.004 0.000 0.217 223 A C 2.335 179.947 177.584 0.047 0.000 1.175 223 A CA 1.114 53.225 52.037 0.124 0.000 0.627 223 A CB -0.351 18.833 19.000 0.306 0.000 0.815 223 A HN 0.105 nan 8.150 nan 0.000 0.443 224 V N 0.319 120.229 119.914 -0.006 0.000 2.427 224 V HA -0.198 3.924 4.120 0.004 0.000 0.248 224 V C 2.531 178.565 176.094 -0.100 0.000 1.051 224 V CA 2.011 64.257 62.300 -0.090 0.000 1.048 224 V CB -0.699 31.070 31.823 -0.089 0.000 0.666 224 V HN 0.488 nan 8.190 nan 0.000 0.456 225 E N 0.068 120.157 120.200 -0.186 0.000 2.085 225 E HA -0.207 4.145 4.350 0.004 0.000 0.194 225 E C 2.369 178.933 176.600 -0.059 0.000 0.994 225 E CA 0.906 57.212 56.400 -0.157 0.000 0.801 225 E CB -0.423 29.153 29.700 -0.207 0.000 0.743 225 E HN 0.351 nan 8.360 nan 0.000 0.453 226 R N 0.305 120.790 120.500 -0.025 0.000 2.083 226 R HA -0.174 4.168 4.340 0.004 0.000 0.237 226 R C 2.277 178.579 176.300 0.003 0.000 1.137 226 R CA 1.271 57.372 56.100 0.002 0.000 0.951 226 R CB -0.834 29.486 30.300 0.033 0.000 0.851 226 R HN 0.277 nan 8.270 nan 0.000 0.434 227 Y N 1.556 121.792 120.300 -0.107 0.000 2.128 227 Y HA -0.232 4.321 4.550 0.004 0.000 0.284 227 Y C 2.056 177.884 175.900 -0.119 0.000 1.154 227 Y CA 2.111 60.133 58.100 -0.130 0.000 1.149 227 Y CB -0.069 38.273 38.460 -0.197 0.000 0.976 227 Y HN 0.008 nan 8.280 nan 0.000 0.505 228 K N 0.095 120.521 120.400 0.043 0.000 2.280 228 K HA -0.161 4.162 4.320 0.004 0.000 0.202 228 K C 1.847 178.386 176.600 -0.102 0.000 1.047 228 K CA 1.521 57.786 56.287 -0.035 0.000 0.942 228 K CB -0.159 32.331 32.500 -0.017 0.000 0.739 228 K HN 0.503 nan 8.250 nan 0.000 0.457 229 R N 0.781 121.225 120.500 -0.093 0.000 2.317 229 R HA 0.109 4.452 4.340 0.004 0.000 0.208 229 R C 0.040 176.279 176.300 -0.101 0.000 0.914 229 R CA -0.152 55.901 56.100 -0.079 0.000 1.060 229 R CB 0.020 30.292 30.300 -0.048 0.000 1.015 229 R HN -0.086 nan 8.270 nan 0.000 0.498 230 R N 1.134 121.533 120.500 -0.169 0.000 2.640 230 R HA 0.019 4.361 4.340 0.004 0.000 0.270 230 R C -0.032 176.187 176.300 -0.135 0.000 1.024 230 R CA 0.419 56.415 56.100 -0.174 0.000 1.085 230 R CB 0.330 30.453 30.300 -0.295 0.000 0.963 230 R HN 0.361 nan 8.270 nan 0.000 0.426 231 N N -0.573 118.071 118.700 -0.092 0.000 2.392 231 N HA -0.043 4.699 4.740 0.004 0.000 0.177 231 N C -0.343 175.129 175.510 -0.063 0.000 1.066 231 N CA 0.574 53.585 53.050 -0.066 0.000 0.895 231 N CB 0.588 39.051 38.487 -0.040 0.000 0.988 231 N HN 0.628 nan 8.380 nan 0.000 0.457 232 T N -2.445 112.065 114.554 -0.074 0.000 2.906 232 T HA 0.360 4.712 4.350 0.004 0.000 0.295 232 T C -0.581 174.069 174.700 -0.083 0.000 1.075 232 T CA -1.093 60.973 62.100 -0.057 0.000 1.005 232 T CB 2.184 71.036 68.868 -0.026 0.000 1.136 232 T HN -0.255 nan 8.240 nan 0.000 0.498 233 K N 1.527 121.897 120.400 -0.050 0.000 2.380 233 K HA 0.268 4.591 4.320 0.004 0.000 0.267 233 K C 0.899 177.490 176.600 -0.015 0.000 0.990 233 K CA -0.313 55.950 56.287 -0.040 0.000 0.946 233 K CB 0.868 33.378 32.500 0.018 0.000 0.937 233 K HN 0.723 nan 8.250 nan 0.000 0.491 234 V N -0.025 119.891 119.914 0.003 0.000 2.872 234 V HA -0.014 4.108 4.120 0.004 0.000 0.307 234 V C 1.164 177.317 176.094 0.098 0.000 1.072 234 V CA 0.060 62.389 62.300 0.049 0.000 1.148 234 V CB 0.407 32.294 31.823 0.107 0.000 0.954 234 V HN 0.688 nan 8.190 nan 0.000 0.490 235 K N 2.353 122.824 120.400 0.119 0.000 2.283 235 K HA 0.111 4.434 4.320 0.004 0.000 0.202 235 K C 0.538 177.247 176.600 0.180 0.000 1.048 235 K CA 1.348 57.733 56.287 0.164 0.000 0.948 235 K CB 0.262 32.906 32.500 0.240 0.000 0.742 235 K HN 0.742 nan 8.250 nan 0.000 0.458 236 V N 0.125 120.162 119.914 0.205 0.000 2.409 236 V HA 0.109 4.231 4.120 0.004 0.000 0.290 236 V C 0.508 176.697 176.094 0.158 0.000 1.017 236 V CA -0.899 61.486 62.300 0.142 0.000 0.841 236 V CB 0.981 32.807 31.823 0.005 0.000 1.003 236 V HN 0.315 nan 8.190 nan 0.000 0.426 237 Y N 6.290 126.619 120.300 0.048 0.000 2.139 237 Y HA -0.299 4.253 4.550 0.004 0.000 0.282 237 Y C 1.834 177.840 175.900 0.177 0.000 1.179 237 Y CA 2.899 61.056 58.100 0.095 0.000 1.161 237 Y CB -0.313 38.163 38.460 0.028 0.000 0.970 237 Y HN 0.797 nan 8.280 nan 0.000 0.511 238 Y N -0.845 119.420 120.300 -0.059 0.000 2.315 238 Y HA -0.258 4.295 4.550 0.005 0.000 0.288 238 Y C 1.022 176.875 175.900 -0.078 0.000 1.154 238 Y CA 1.848 59.818 58.100 -0.218 0.000 1.229 238 Y CB -0.539 37.613 38.460 -0.514 0.000 0.980 238 Y HN 0.296 nan 8.280 nan 0.000 0.540 239 W N -0.488 120.891 121.300 0.131 0.000 3.127 239 W HA 0.133 4.795 4.660 0.004 0.000 0.344 239 W C 0.336 176.851 176.519 -0.006 0.000 1.151 239 W CA -0.583 56.796 57.345 0.057 0.000 1.765 239 W CB 0.239 29.774 29.460 0.124 0.000 1.085 239 W HN -0.231 nan 8.180 nan 0.000 0.596 240 D N 2.454 122.925 120.400 0.119 0.000 2.382 240 D HA -0.058 4.584 4.640 0.004 0.000 0.259 240 D C 1.363 177.603 176.300 -0.100 0.000 1.224 240 D CA 0.461 54.498 54.000 0.062 0.000 0.894 240 D CB 0.910 41.731 40.800 0.036 0.000 1.127 240 D HN 0.080 nan 8.370 nan 0.000 0.487 241 M N 3.433 122.942 119.600 -0.151 0.000 2.149 241 M HA -0.213 4.269 4.480 0.004 0.000 0.261 241 M C 1.688 177.782 176.300 -0.343 0.000 1.064 241 M CA 1.351 56.492 55.300 -0.265 0.000 1.102 241 M CB -0.031 32.214 32.600 -0.592 0.000 1.369 241 M HN 0.332 nan 8.290 nan 0.000 0.408 242 S N 0.650 116.040 115.700 -0.517 0.000 2.368 242 S HA -0.076 4.396 4.470 0.004 0.000 0.224 242 S C 1.800 176.327 174.600 -0.121 0.000 1.029 242 S CA 1.105 59.102 58.200 -0.338 0.000 0.988 242 S CB -0.251 62.753 63.200 -0.327 0.000 0.838 242 S HN 0.600 nan 8.310 nan 0.000 0.462 243 L N 0.936 122.046 121.223 -0.189 0.000 2.072 243 L HA 0.032 4.374 4.340 0.004 0.000 0.205 243 L C 2.608 179.226 176.870 -0.420 0.000 1.079 243 L CA 1.260 55.967 54.840 -0.221 0.000 0.752 243 L CB -0.697 41.223 42.059 -0.232 0.000 0.906 243 L HN 0.357 nan 8.230 nan 0.000 0.436 244 V N -0.085 119.439 119.914 -0.650 0.000 2.548 244 V HA -0.050 4.072 4.120 0.004 0.000 0.249 244 V C 2.258 177.977 176.094 -0.626 0.000 1.055 244 V CA 1.854 63.774 62.300 -0.633 0.000 1.065 244 V CB -0.555 30.916 31.823 -0.587 0.000 0.681 244 V HN 0.409 nan 8.190 nan 0.000 0.462 245 G N -0.211 108.105 108.800 -0.807 0.000 2.469 245 G HA2 -0.287 3.675 3.960 0.004 0.000 0.219 245 G HA3 -0.287 3.675 3.960 0.004 0.000 0.219 245 G C 1.272 176.042 174.900 -0.216 0.000 1.150 245 G CA 1.111 45.865 45.100 -0.576 0.000 0.763 245 G HN 0.559 nan 8.290 nan 0.000 0.561 246 D N -0.755 119.648 120.400 0.004 0.000 2.117 246 D HA -0.117 4.526 4.640 0.004 0.000 0.197 246 D C 2.001 178.364 176.300 0.106 0.000 0.987 246 D CA 0.721 54.775 54.000 0.090 0.000 0.829 246 D CB -0.395 40.476 40.800 0.120 0.000 0.961 246 D HN 0.302 nan 8.370 nan 0.000 0.460 247 Y N -0.182 120.092 120.300 -0.043 0.000 2.207 247 Y HA -0.186 4.366 4.550 0.004 0.000 0.287 247 Y C 1.274 177.138 175.900 -0.059 0.000 1.156 247 Y CA 0.979 59.064 58.100 -0.025 0.000 1.182 247 Y CB -0.663 37.798 38.460 0.002 0.000 0.979 247 Y HN 0.006 nan 8.280 nan 0.000 0.521 248 W N 0.591 121.715 121.300 -0.293 0.000 3.405 248 W HA 0.371 5.033 4.660 0.004 0.000 0.300 248 W C 1.547 177.935 176.519 -0.217 0.000 1.286 248 W CA 0.868 58.020 57.345 -0.321 0.000 1.762 248 W CB -0.354 28.949 29.460 -0.261 0.000 1.087 248 W HN 0.288 nan 8.180 nan 0.000 0.703 249 G N -0.448 108.337 108.800 -0.026 0.000 2.246 249 G HA2 -0.334 3.628 3.960 0.004 0.000 0.273 249 G HA3 -0.334 3.628 3.960 0.004 0.000 0.273 249 G C 0.613 175.453 174.900 -0.100 0.000 1.055 249 G CA 0.288 45.362 45.100 -0.043 0.000 0.851 249 G HN 0.358 nan 8.290 nan 0.000 0.500 250 C N -1.328 117.811 119.300 -0.269 0.000 2.551 250 C HA 0.543 5.005 4.460 0.004 0.000 0.277 250 C C 1.372 176.036 174.990 -0.542 0.000 1.349 250 C CA 0.430 59.122 59.018 -0.544 0.000 1.750 250 C CB -0.720 26.390 27.740 -1.050 0.000 2.058 250 C HN 0.454 nan 8.230 nan 0.000 0.518 251 F N -0.242 119.731 119.950 0.039 0.000 2.840 251 F HA 0.510 5.040 4.527 0.004 0.000 0.382 251 F C 1.772 177.590 175.800 0.031 0.000 1.304 251 F CA -0.163 57.855 58.000 0.030 0.000 1.120 251 F CB -0.861 38.143 39.000 0.006 0.000 1.607 251 F HN -0.076 nan 8.300 nan 0.000 0.482 252 G N -0.046 108.905 108.800 0.252 0.000 2.535 252 G HA2 -0.036 3.927 3.960 0.004 0.000 0.218 252 G HA3 -0.036 3.927 3.960 0.004 0.000 0.218 252 G C 0.608 175.571 174.900 0.106 0.000 1.122 252 G CA 0.340 45.523 45.100 0.138 0.000 0.769 252 G HN 0.241 nan 8.290 nan 0.000 0.549 253 R N -0.289 120.284 120.500 0.122 0.000 2.782 253 R HA 0.437 4.779 4.340 0.004 0.000 0.258 253 R C -2.497 173.851 176.300 0.080 0.000 1.055 253 R CA -1.816 54.343 56.100 0.099 0.000 1.065 253 R CB 0.392 30.761 30.300 0.114 0.000 1.172 253 R HN -0.055 nan 8.270 nan 0.000 0.510 254 P HA 0.044 nan 4.420 nan 0.000 0.269 254 P C -0.825 176.525 177.300 0.083 0.000 1.209 254 P CA -0.073 63.066 63.100 0.066 0.000 0.776 254 P CB 0.535 32.273 31.700 0.062 0.000 0.876 255 R N 2.784 123.333 120.500 0.081 0.000 2.316 255 R HA 0.343 4.686 4.340 0.004 0.000 0.314 255 R C 0.470 176.849 176.300 0.132 0.000 1.069 255 R CA -0.078 56.092 56.100 0.118 0.000 0.959 255 R CB -0.258 30.106 30.300 0.107 0.000 0.987 255 R HN 0.562 nan 8.270 nan 0.000 0.446 256 I N -1.312 119.353 120.570 0.157 0.000 3.294 256 I HA 0.396 4.569 4.170 0.004 0.000 0.311 256 I C -0.586 175.625 176.117 0.156 0.000 1.111 256 I CA -1.559 59.831 61.300 0.150 0.000 0.976 256 I CB 1.083 39.164 38.000 0.135 0.000 1.260 256 I HN 0.260 nan 8.210 nan 0.000 0.474 257 Y N 2.466 122.776 120.300 0.018 0.000 2.465 257 Y HA 0.191 4.743 4.550 0.004 0.000 0.331 257 Y C 0.730 176.623 175.900 -0.011 0.000 1.102 257 Y CA 0.162 58.237 58.100 -0.042 0.000 1.358 257 Y CB 0.113 38.589 38.460 0.026 0.000 1.213 257 Y HN 0.623 nan 8.280 nan 0.000 0.525 258 H N 5.308 124.011 119.070 -0.612 0.000 2.326 258 H HA 0.121 4.680 4.556 0.004 0.000 0.272 258 H C -0.484 174.508 175.328 -0.559 0.000 0.949 258 H CA 0.993 56.755 56.048 -0.476 0.000 1.175 258 H CB 0.633 30.232 29.762 -0.272 0.000 1.462 258 H HN 0.781 nan 8.280 nan 0.000 0.514 259 H N -0.772 117.865 119.070 -0.722 0.000 2.981 259 H HA 0.223 4.781 4.556 0.004 0.000 0.327 259 H C -1.263 173.942 175.328 -0.204 0.000 1.342 259 H CA -0.573 55.196 56.048 -0.466 0.000 1.123 259 H CB 0.792 30.449 29.762 -0.175 0.000 1.851 259 H HN -0.039 nan 8.280 nan 0.000 0.531 260 T N 3.422 117.880 114.554 -0.161 0.000 2.738 260 T HA 0.303 4.655 4.350 0.004 0.000 0.294 260 T C 0.861 175.555 174.700 -0.011 0.000 0.914 260 T CA -0.487 61.471 62.100 -0.237 0.000 1.052 260 T CB -1.057 67.675 68.868 -0.228 0.000 0.897 260 T HN 0.370 nan 8.240 nan 0.000 0.522 261 I N 1.134 121.702 120.570 -0.004 0.000 2.836 261 I HA 0.244 4.417 4.170 0.004 0.000 0.285 261 I C 0.901 177.089 176.117 0.119 0.000 1.174 261 I CA -0.189 61.206 61.300 0.160 0.000 1.405 261 I CB 0.275 38.366 38.000 0.152 0.000 1.385 261 I HN 0.352 nan 8.210 nan 0.000 0.594 262 S N 2.521 118.300 115.700 0.132 0.000 2.416 262 S HA 0.180 4.653 4.470 0.004 0.000 0.302 262 S C 1.321 175.864 174.600 -0.095 0.000 1.120 262 S CA -0.089 58.136 58.200 0.041 0.000 1.067 262 S CB -0.294 62.952 63.200 0.077 0.000 1.057 262 S HN 0.835 nan 8.310 nan 0.000 0.518 263 S N 3.900 119.483 115.700 -0.194 0.000 2.383 263 S HA -0.143 4.330 4.470 0.004 0.000 0.229 263 S C 1.857 175.855 174.600 -1.004 0.000 1.030 263 S CA 1.697 59.584 58.200 -0.522 0.000 1.002 263 S CB -1.049 61.897 63.200 -0.423 0.000 0.829 263 S HN 0.729 nan 8.310 nan 0.000 0.467 264 T N 3.488 117.705 114.554 -0.563 0.000 2.635 264 T HA -0.034 4.319 4.350 0.004 0.000 0.267 264 T C 1.720 176.306 174.700 -0.190 0.000 1.040 264 T CA 1.697 63.598 62.100 -0.332 0.000 1.156 264 T CB -0.631 68.195 68.868 -0.069 0.000 0.863 264 T HN 0.328 nan 8.240 nan 0.000 0.430 265 L N 0.269 121.430 121.223 -0.103 0.000 2.141 265 L HA 0.000 4.343 4.340 0.004 0.000 0.209 265 L C 2.554 179.428 176.870 0.007 0.000 1.094 265 L CA 0.875 55.715 54.840 0.000 0.000 0.763 265 L CB -0.667 41.427 42.059 0.059 0.000 0.908 265 L HN 0.271 nan 8.230 nan 0.000 0.437 266 L N -1.207 119.974 121.223 -0.071 0.000 2.012 266 L HA -0.278 4.064 4.340 0.004 0.000 0.210 266 L C 2.796 179.724 176.870 0.097 0.000 1.073 266 L CA 1.503 56.341 54.840 -0.004 0.000 0.748 266 L CB -0.698 41.315 42.059 -0.077 0.000 0.891 266 L HN 0.209 nan 8.230 nan 0.000 0.431 267 Y N 0.017 120.347 120.300 0.050 0.000 2.145 267 Y HA -0.141 4.411 4.550 0.004 0.000 0.286 267 Y C 2.618 178.542 175.900 0.040 0.000 1.145 267 Y CA 0.846 58.968 58.100 0.037 0.000 1.148 267 Y CB -1.655 36.824 38.460 0.032 0.000 0.981 267 Y HN 0.091 nan 8.280 nan 0.000 0.507 268 G N -0.182 108.732 108.800 0.191 0.000 2.404 268 G HA2 -0.218 3.745 3.960 0.004 0.000 0.215 268 G HA3 -0.218 3.745 3.960 0.004 0.000 0.215 268 G C 1.751 176.712 174.900 0.101 0.000 1.174 268 G CA 0.924 46.100 45.100 0.126 0.000 0.780 268 G HN 0.343 nan 8.290 nan 0.000 0.537 269 L N 0.644 121.927 121.223 0.099 0.000 2.046 269 L HA 0.058 4.400 4.340 0.004 0.000 0.208 269 L C 2.701 179.620 176.870 0.082 0.000 1.077 269 L CA 1.819 56.711 54.840 0.086 0.000 0.747 269 L CB -0.455 41.661 42.059 0.096 0.000 0.896 269 L HN 0.124 nan 8.230 nan 0.000 0.432 270 R N -0.184 120.378 120.500 0.102 0.000 2.073 270 R HA -0.158 4.184 4.340 0.004 0.000 0.234 270 R C 2.017 178.355 176.300 0.064 0.000 1.134 270 R CA 1.717 57.869 56.100 0.087 0.000 0.952 270 R CB -0.394 29.971 30.300 0.108 0.000 0.850 270 R HN 0.455 nan 8.270 nan 0.000 0.433 271 E N 0.359 120.602 120.200 0.072 0.000 2.072 271 E HA -0.112 4.241 4.350 0.004 0.000 0.191 271 E C 1.914 178.540 176.600 0.043 0.000 0.985 271 E CA 1.227 57.657 56.400 0.050 0.000 0.801 271 E CB -0.319 29.413 29.700 0.052 0.000 0.750 271 E HN 0.416 nan 8.360 nan 0.000 0.452 272 A N 1.341 124.191 122.820 0.050 0.000 1.877 272 A HA -0.150 4.172 4.320 0.004 0.000 0.216 272 A C 2.351 179.957 177.584 0.037 0.000 1.186 272 A CA 1.159 53.222 52.037 0.043 0.000 0.620 272 A CB -0.672 18.356 19.000 0.047 0.000 0.822 272 A HN 0.166 nan 8.150 nan 0.000 0.443 273 I N -0.309 120.283 120.570 0.035 0.000 2.226 273 I HA -0.284 3.888 4.170 0.004 0.000 0.245 273 I C 3.005 179.138 176.117 0.026 0.000 1.100 273 I CA 0.989 62.307 61.300 0.029 0.000 1.374 273 I CB -0.403 37.609 38.000 0.020 0.000 1.057 273 I HN 0.374 nan 8.210 nan 0.000 0.413 274 A N 0.830 123.661 122.820 0.018 0.000 1.892 274 A HA -0.269 4.053 4.320 0.004 0.000 0.218 274 A C 2.349 179.933 177.584 0.001 0.000 1.188 274 A CA 1.960 53.998 52.037 0.002 0.000 0.631 274 A CB -0.648 18.353 19.000 0.002 0.000 0.822 274 A HN 0.361 nan 8.150 nan 0.000 0.447 275 M N -0.715 118.894 119.600 0.014 0.000 2.117 275 M HA -0.136 4.347 4.480 0.004 0.000 0.262 275 M C 2.552 178.868 176.300 0.026 0.000 1.065 275 M CA 1.448 56.758 55.300 0.017 0.000 1.114 275 M CB -0.445 32.169 32.600 0.023 0.000 1.361 275 M HN 0.485 nan 8.290 nan 0.000 0.408 276 A N -0.341 122.503 122.820 0.040 0.000 1.877 276 A HA -0.178 4.145 4.320 0.004 0.000 0.216 276 A C 2.278 179.914 177.584 0.088 0.000 1.186 276 A CA 1.701 53.776 52.037 0.064 0.000 0.620 276 A CB -1.284 17.754 19.000 0.064 0.000 0.822 276 A HN 0.611 nan 8.150 nan 0.000 0.443 277 C N -1.026 118.310 119.300 0.061 0.000 2.425 277 C HA -0.047 4.416 4.460 0.004 0.000 0.277 277 C C 2.692 177.621 174.990 -0.102 0.000 1.280 277 C CA 1.380 60.378 59.018 -0.033 0.000 1.744 277 C CB -0.975 26.684 27.740 -0.135 0.000 1.989 277 C HN 0.767 nan 8.230 nan 0.000 0.491 278 E N 1.318 121.486 120.200 -0.052 0.000 2.072 278 E HA -0.179 4.174 4.350 0.004 0.000 0.191 278 E C 2.050 178.640 176.600 -0.018 0.000 0.985 278 E CA 1.417 57.788 56.400 -0.048 0.000 0.801 278 E CB -0.377 29.305 29.700 -0.031 0.000 0.750 278 E HN 0.674 nan 8.360 nan 0.000 0.452 279 E N -0.513 119.695 120.200 0.013 0.000 2.110 279 E HA -0.035 4.317 4.350 0.004 0.000 0.193 279 E C 0.331 176.961 176.600 0.051 0.000 0.988 279 E CA 0.817 57.236 56.400 0.031 0.000 0.804 279 E CB -0.134 29.593 29.700 0.045 0.000 0.745 279 E HN 0.294 nan 8.360 nan 0.000 0.458 280 G N -0.441 108.412 108.800 0.089 0.000 2.777 280 G HA2 -0.233 3.729 3.960 0.004 0.000 0.686 280 G HA3 -0.233 3.729 3.960 0.004 0.000 0.686 280 G C 0.274 175.280 174.900 0.175 0.000 1.177 280 G CA -0.146 45.057 45.100 0.171 0.000 0.775 280 G HN 0.205 nan 8.290 nan 0.000 0.613 281 L N 2.013 123.364 121.223 0.213 0.000 2.013 281 L HA -0.093 4.249 4.340 0.004 0.000 0.212 281 L C 0.474 177.354 176.870 0.017 0.000 1.073 281 L CA 2.386 57.232 54.840 0.011 0.000 0.753 281 L CB -1.092 40.848 42.059 -0.199 0.000 0.890 281 L HN 0.521 nan 8.230 nan 0.000 0.432 282 P HA -0.206 nan 4.420 nan 0.000 0.215 282 P C 1.418 178.747 177.300 0.048 0.000 1.157 282 P CA 1.979 65.109 63.100 0.050 0.000 0.874 282 P CB -0.034 31.705 31.700 0.065 0.000 0.790 283 A N -0.971 121.881 122.820 0.054 0.000 1.898 283 A HA -0.149 4.173 4.320 0.004 0.000 0.216 283 A C 2.168 179.788 177.584 0.061 0.000 1.181 283 A CA 1.328 53.393 52.037 0.047 0.000 0.620 283 A CB -1.651 17.374 19.000 0.041 0.000 0.819 283 A HN 0.134 nan 8.150 nan 0.000 0.442 284 L N 0.501 121.770 121.223 0.076 0.000 1.989 284 L HA -0.165 4.178 4.340 0.004 0.000 0.211 284 L C 2.314 179.288 176.870 0.174 0.000 1.071 284 L CA 2.283 57.197 54.840 0.123 0.000 0.749 284 L CB -0.416 41.696 42.059 0.087 0.000 0.890 284 L HN 0.582 nan 8.230 nan 0.000 0.431 285 I N -1.079 119.532 120.570 0.069 0.000 2.315 285 I HA -0.164 4.008 4.170 0.004 0.000 0.248 285 I C 2.220 178.388 176.117 0.086 0.000 1.117 285 I CA 1.693 63.024 61.300 0.051 0.000 1.404 285 I CB -1.043 36.939 38.000 -0.030 0.000 1.071 285 I HN 0.282 nan 8.210 nan 0.000 0.419 286 A N 1.941 124.799 122.820 0.064 0.000 1.902 286 A HA -0.256 4.066 4.320 0.004 0.000 0.217 286 A C 2.569 180.175 177.584 0.036 0.000 1.181 286 A CA 1.882 53.947 52.037 0.047 0.000 0.623 286 A CB -0.821 18.200 19.000 0.035 0.000 0.818 286 A HN 0.601 nan 8.150 nan 0.000 0.443 287 R N -1.247 119.276 120.500 0.038 0.000 2.083 287 R HA -0.211 4.131 4.340 0.004 0.000 0.237 287 R C 2.038 178.284 176.300 -0.090 0.000 1.137 287 R CA 2.127 58.205 56.100 -0.036 0.000 0.951 287 R CB -0.459 29.800 30.300 -0.067 0.000 0.851 287 R HN 0.664 nan 8.270 nan 0.000 0.434 288 H N -0.018 119.030 119.070 -0.037 0.000 2.326 288 H HA -0.031 4.527 4.556 0.004 0.000 0.301 288 H C 1.930 177.221 175.328 -0.062 0.000 1.081 288 H CA 1.906 57.925 56.048 -0.049 0.000 1.334 288 H CB 0.011 29.748 29.762 -0.040 0.000 1.385 288 H HN 0.401 nan 8.280 nan 0.000 0.504 289 E N 0.165 120.412 120.200 0.079 0.000 2.085 289 E HA -0.175 4.177 4.350 0.004 0.000 0.194 289 E C 1.436 178.014 176.600 -0.037 0.000 0.994 289 E CA 1.331 57.745 56.400 0.024 0.000 0.801 289 E CB 0.048 29.774 29.700 0.043 0.000 0.743 289 E HN 0.510 nan 8.360 nan 0.000 0.453 290 D N -0.019 120.359 120.400 -0.038 0.000 2.149 290 D HA -0.094 4.548 4.640 0.004 0.000 0.201 290 D C 1.947 178.181 176.300 -0.110 0.000 0.972 290 D CA 0.641 54.605 54.000 -0.060 0.000 0.835 290 D CB -0.400 40.376 40.800 -0.040 0.000 0.966 290 D HN 0.200 nan 8.370 nan 0.000 0.476 291 C N 1.019 120.241 119.300 -0.129 0.000 2.429 291 C HA -0.021 4.441 4.460 0.004 0.000 0.277 291 C C 2.892 177.740 174.990 -0.238 0.000 1.262 291 C CA 0.766 59.687 59.018 -0.162 0.000 1.733 291 C CB -0.954 26.683 27.740 -0.171 0.000 2.010 291 C HN 0.363 nan 8.230 nan 0.000 0.483 292 A N 1.066 123.713 122.820 -0.289 0.000 1.902 292 A HA -0.244 4.078 4.320 0.004 0.000 0.217 292 A C 2.062 179.042 177.584 -1.006 0.000 1.181 292 A CA 2.380 54.062 52.037 -0.591 0.000 0.623 292 A CB -0.566 18.172 19.000 -0.436 0.000 0.818 292 A HN 0.621 nan 8.150 nan 0.000 0.443 293 K N 0.215 120.292 120.400 -0.538 0.000 2.063 293 K HA -0.168 4.154 4.320 0.004 0.000 0.208 293 K C 2.142 178.621 176.600 -0.201 0.000 1.048 293 K CA 1.985 58.096 56.287 -0.293 0.000 0.928 293 K CB -0.354 32.108 32.500 -0.063 0.000 0.713 293 K HN 0.415 nan 8.250 nan 0.000 0.442 294 R N -0.101 120.289 120.500 -0.183 0.000 2.081 294 R HA -0.110 4.233 4.340 0.004 0.000 0.235 294 R C 2.263 178.499 176.300 -0.106 0.000 1.131 294 R CA 1.489 57.526 56.100 -0.106 0.000 0.960 294 R CB -0.420 29.824 30.300 -0.094 0.000 0.856 294 R HN 0.325 nan 8.270 nan 0.000 0.436 295 L N 0.226 121.329 121.223 -0.199 0.000 2.017 295 L HA -0.195 4.147 4.340 0.004 0.000 0.208 295 L C 1.801 178.667 176.870 -0.007 0.000 1.073 295 L CA 1.698 56.451 54.840 -0.144 0.000 0.745 295 L CB -0.593 41.337 42.059 -0.216 0.000 0.894 295 L HN 0.186 nan 8.230 nan 0.000 0.432 296 Y N -0.184 120.114 120.300 -0.003 0.000 2.165 296 Y HA -0.227 4.326 4.550 0.004 0.000 0.286 296 Y C 2.869 178.791 175.900 0.036 0.000 1.155 296 Y CA 1.466 59.577 58.100 0.018 0.000 1.164 296 Y CB -1.138 37.334 38.460 0.020 0.000 0.978 296 Y HN 0.239 nan 8.280 nan 0.000 0.513 297 R N 0.541 121.145 120.500 0.174 0.000 2.073 297 R HA -0.130 4.213 4.340 0.004 0.000 0.234 297 R C 2.498 178.863 176.300 0.109 0.000 1.134 297 R CA 1.510 57.682 56.100 0.119 0.000 0.952 297 R CB -0.926 29.418 30.300 0.074 0.000 0.850 297 R HN 0.461 nan 8.270 nan 0.000 0.433 298 G N 1.373 110.226 108.800 0.088 0.000 2.421 298 G HA2 -0.229 3.733 3.960 0.004 0.000 0.216 298 G HA3 -0.229 3.733 3.960 0.004 0.000 0.216 298 G C 1.642 176.638 174.900 0.159 0.000 1.171 298 G CA 0.692 45.849 45.100 0.096 0.000 0.775 298 G HN 0.259 nan 8.290 nan 0.000 0.543 299 L N -0.200 121.125 121.223 0.170 0.000 2.017 299 L HA -0.130 4.213 4.340 0.004 0.000 0.208 299 L C 3.180 180.250 176.870 0.333 0.000 1.073 299 L CA 1.360 56.358 54.840 0.263 0.000 0.745 299 L CB -0.447 41.712 42.059 0.167 0.000 0.894 299 L HN 0.283 nan 8.230 nan 0.000 0.432 300 Q N -0.504 119.431 119.800 0.225 0.000 2.172 300 Q HA -0.172 4.171 4.340 0.004 0.000 0.200 300 Q C 1.717 177.800 176.000 0.139 0.000 0.964 300 Q CA 1.092 57.001 55.803 0.177 0.000 0.855 300 Q CB -0.042 28.774 28.738 0.130 0.000 0.918 300 Q HN 0.445 nan 8.270 nan 0.000 0.444 301 D N 0.826 121.305 120.400 0.132 0.000 2.144 301 D HA -0.112 4.531 4.640 0.004 0.000 0.199 301 D C 1.409 177.768 176.300 0.098 0.000 0.984 301 D CA 1.234 55.292 54.000 0.097 0.000 0.834 301 D CB -0.040 40.812 40.800 0.086 0.000 0.955 301 D HN 0.245 nan 8.370 nan 0.000 0.465 302 A N -0.521 122.397 122.820 0.164 0.000 2.238 302 A HA 0.406 4.729 4.320 0.004 0.000 0.208 302 A C 1.703 179.269 177.584 -0.030 0.000 1.177 302 A CA 1.043 53.164 52.037 0.141 0.000 0.804 302 A CB -0.190 19.012 19.000 0.338 0.000 0.823 302 A HN 0.248 nan 8.150 nan 0.000 0.482 303 G N -1.917 106.887 108.800 0.007 0.000 2.141 303 G HA2 -0.247 3.716 3.960 0.004 0.000 0.242 303 G HA3 -0.247 3.716 3.960 0.004 0.000 0.242 303 G C -0.026 174.794 174.900 -0.133 0.000 0.982 303 G CA 0.056 45.104 45.100 -0.086 0.000 0.662 303 G HN 0.323 nan 8.290 nan 0.000 0.527 304 F N 0.712 120.729 119.950 0.111 0.000 2.382 304 F HA 0.555 5.084 4.527 0.004 0.000 0.331 304 F C 0.961 176.833 175.800 0.119 0.000 1.121 304 F CA -0.160 57.930 58.000 0.149 0.000 1.183 304 F CB 0.950 40.087 39.000 0.228 0.000 1.207 304 F HN 0.096 nan 8.300 nan 0.000 0.555 305 E N 2.822 123.219 120.200 0.329 0.000 2.151 305 E HA 0.413 4.766 4.350 0.004 0.000 0.275 305 E C -1.246 175.476 176.600 0.205 0.000 0.936 305 E CA -0.623 55.898 56.400 0.202 0.000 0.777 305 E CB 0.974 30.761 29.700 0.146 0.000 1.108 305 E HN 0.503 nan 8.360 nan 0.000 0.401 306 L N 4.533 125.831 121.223 0.126 0.000 2.371 306 L HA 0.160 4.503 4.340 0.004 0.000 0.272 306 L C 0.782 177.715 176.870 0.104 0.000 1.124 306 L CA -0.328 54.571 54.840 0.098 0.000 0.816 306 L CB 0.497 42.546 42.059 -0.016 0.000 1.129 306 L HN 0.760 nan 8.230 nan 0.000 0.448 307 Y N 2.488 122.793 120.300 0.008 0.000 2.243 307 Y HA 0.137 4.689 4.550 0.004 0.000 0.293 307 Y C 1.300 177.191 175.900 -0.015 0.000 1.124 307 Y CA 0.708 58.810 58.100 0.004 0.000 1.159 307 Y CB 0.300 38.763 38.460 0.006 0.000 1.008 307 Y HN 0.624 nan 8.280 nan 0.000 0.527 308 A N 1.081 123.962 122.820 0.101 0.000 2.371 308 A HA 0.074 4.397 4.320 0.004 0.000 0.257 308 A C -0.336 177.198 177.584 -0.083 0.000 1.089 308 A CA -0.308 51.734 52.037 0.008 0.000 0.794 308 A CB -0.214 18.824 19.000 0.064 0.000 1.029 308 A HN 0.427 nan 8.150 nan 0.000 0.488 309 D N 2.126 122.470 120.400 -0.093 0.000 2.533 309 D HA 0.029 4.671 4.640 0.004 0.000 0.236 309 D C -1.426 174.825 176.300 -0.083 0.000 1.137 309 D CA -0.995 52.953 54.000 -0.087 0.000 0.867 309 D CB 0.932 41.690 40.800 -0.071 0.000 1.170 309 D HN 0.148 nan 8.370 nan 0.000 0.474 310 P HA -0.182 nan 4.420 nan 0.000 0.218 310 P C 1.019 178.279 177.300 -0.067 0.000 1.146 310 P CA 1.692 64.729 63.100 -0.104 0.000 0.813 310 P CB 0.026 31.677 31.700 -0.081 0.000 0.778 311 K N -1.627 118.745 120.400 -0.047 0.000 2.418 311 K HA 0.013 4.335 4.320 0.004 0.000 0.195 311 K C 0.459 177.046 176.600 -0.023 0.000 1.035 311 K CA 0.986 57.256 56.287 -0.029 0.000 1.003 311 K CB -0.111 32.372 32.500 -0.028 0.000 0.793 311 K HN -0.014 nan 8.250 nan 0.000 0.494 312 D N 1.102 121.486 120.400 -0.027 0.000 2.535 312 D HA 0.120 4.762 4.640 0.004 0.000 0.229 312 D C -0.471 175.830 176.300 0.002 0.000 1.238 312 D CA -0.147 53.845 54.000 -0.015 0.000 0.824 312 D CB 0.546 41.336 40.800 -0.016 0.000 1.045 312 D HN 0.126 nan 8.370 nan 0.000 0.500 313 R N 0.756 121.257 120.500 0.002 0.000 2.438 313 R HA 0.336 4.678 4.340 0.004 0.000 0.287 313 R C -0.157 176.191 176.300 0.079 0.000 1.077 313 R CA -0.643 55.476 56.100 0.033 0.000 1.034 313 R CB 1.278 31.572 30.300 -0.010 0.000 0.993 313 R HN -0.044 nan 8.270 nan 0.000 0.459 314 L N 2.751 124.026 121.223 0.088 0.000 2.265 314 L HA 0.124 4.466 4.340 0.004 0.000 0.288 314 L C 1.269 178.206 176.870 0.111 0.000 1.058 314 L CA 0.390 55.274 54.840 0.073 0.000 0.809 314 L CB 1.613 43.699 42.059 0.043 0.000 1.179 314 L HN 0.795 nan 8.230 nan 0.000 0.429 315 S N 1.279 117.035 115.700 0.095 0.000 2.383 315 S HA -0.202 4.270 4.470 0.004 0.000 0.229 315 S C 1.493 176.134 174.600 0.069 0.000 1.030 315 S CA 1.543 59.797 58.200 0.090 0.000 1.002 315 S CB -0.949 62.294 63.200 0.072 0.000 0.829 315 S HN 0.864 nan 8.310 nan 0.000 0.467 316 T N -1.125 113.460 114.554 0.052 0.000 3.043 316 T HA 0.285 4.637 4.350 0.004 0.000 0.263 316 T C 0.463 175.187 174.700 0.040 0.000 1.094 316 T CA 0.257 62.388 62.100 0.051 0.000 1.127 316 T CB -0.250 68.618 68.868 0.001 0.000 0.905 316 T HN 0.250 nan 8.240 nan 0.000 0.490 317 V N 1.800 121.742 119.914 0.046 0.000 2.524 317 V HA 0.431 4.553 4.120 0.004 0.000 0.297 317 V C -0.630 175.503 176.094 0.066 0.000 1.035 317 V CA -0.831 61.494 62.300 0.043 0.000 0.867 317 V CB 1.771 33.618 31.823 0.040 0.000 1.004 317 V HN 0.266 nan 8.190 nan 0.000 0.426 318 T N 3.304 117.891 114.554 0.056 0.000 2.758 318 T HA 0.452 4.805 4.350 0.004 0.000 0.285 318 T C 0.269 174.988 174.700 0.032 0.000 0.981 318 T CA -0.379 61.777 62.100 0.093 0.000 0.965 318 T CB 1.063 70.018 68.868 0.145 0.000 0.927 318 T HN 0.839 nan 8.240 nan 0.000 0.448 319 T N 1.580 116.164 114.554 0.051 0.000 2.771 319 T HA 0.670 5.023 4.350 0.004 0.000 0.291 319 T C -0.104 174.649 174.700 0.089 0.000 0.954 319 T CA -0.888 61.224 62.100 0.021 0.000 1.045 319 T CB 0.327 69.178 68.868 -0.028 0.000 0.917 319 T HN 0.577 nan 8.240 nan 0.000 0.484 320 I N -0.014 120.611 120.570 0.091 0.000 2.498 320 I HA 0.557 4.729 4.170 0.004 0.000 0.290 320 I C -0.449 175.827 176.117 0.265 0.000 1.032 320 I CA -1.100 60.308 61.300 0.181 0.000 1.073 320 I CB 1.750 39.810 38.000 0.100 0.000 1.251 320 I HN 0.511 nan 8.210 nan 0.000 0.426 321 K N 5.226 125.801 120.400 0.292 0.000 2.451 321 K HA 0.246 4.569 4.320 0.004 0.000 0.280 321 K C -0.642 176.160 176.600 0.336 0.000 1.020 321 K CA -0.380 56.065 56.287 0.264 0.000 1.008 321 K CB 0.815 33.460 32.500 0.241 0.000 0.917 321 K HN 0.541 nan 8.250 nan 0.000 0.478 322 V N 6.351 126.378 119.914 0.189 0.000 2.485 322 V HA 0.028 4.150 4.120 0.004 0.000 0.287 322 V C -1.809 174.439 176.094 0.257 0.000 1.022 322 V CA -1.302 61.127 62.300 0.215 0.000 1.067 322 V CB 0.110 31.898 31.823 -0.058 0.000 0.967 322 V HN 0.695 nan 8.190 nan 0.000 0.479 323 P HA 0.193 nan 4.420 nan 0.000 0.272 323 P C -0.782 176.600 177.300 0.138 0.000 1.230 323 P CA -0.635 62.591 63.100 0.211 0.000 0.788 323 P CB 0.248 32.058 31.700 0.183 0.000 0.949 324 Q N 1.036 120.887 119.800 0.085 0.000 2.687 324 Q HA 0.199 4.542 4.340 0.004 0.000 0.341 324 Q C 1.145 177.180 176.000 0.058 0.000 1.074 324 Q CA 0.934 56.773 55.803 0.059 0.000 1.115 324 Q CB -1.514 27.243 28.738 0.033 0.000 0.996 324 Q HN 0.842 nan 8.270 nan 0.000 0.397 325 G N 0.903 109.739 108.800 0.059 0.000 2.179 325 G HA2 -0.292 3.670 3.960 0.004 0.000 0.260 325 G HA3 -0.292 3.670 3.960 0.004 0.000 0.260 325 G C 0.056 174.994 174.900 0.062 0.000 0.977 325 G CA 0.026 45.155 45.100 0.049 0.000 0.641 325 G HN 1.545 nan 8.290 nan 0.000 0.533 326 V N -0.165 119.810 119.914 0.102 0.000 2.546 326 V HA 0.657 4.779 4.120 0.004 0.000 0.284 326 V C -0.000 176.178 176.094 0.140 0.000 1.050 326 V CA -0.458 61.921 62.300 0.131 0.000 0.981 326 V CB 1.867 33.812 31.823 0.202 0.000 0.990 326 V HN 0.206 nan 8.190 nan 0.000 0.474 327 D N 7.456 127.912 120.400 0.093 0.000 2.365 327 D HA 0.078 4.721 4.640 0.004 0.000 0.237 327 D C 1.104 177.439 176.300 0.059 0.000 1.190 327 D CA -0.449 53.566 54.000 0.024 0.000 0.867 327 D CB 0.598 41.372 40.800 -0.044 0.000 1.050 327 D HN 0.882 nan 8.370 nan 0.000 0.491 328 W N 4.635 125.948 121.300 0.022 0.000 2.363 328 W HA -0.155 4.508 4.660 0.004 0.000 0.296 328 W C 0.970 177.590 176.519 0.168 0.000 1.212 328 W CA 0.074 57.430 57.345 0.019 0.000 1.260 328 W CB -0.750 28.399 29.460 -0.518 0.000 1.131 328 W HN 0.313 nan 8.180 nan 0.000 0.530 329 L N 1.589 122.131 121.223 -1.134 0.000 2.056 329 L HA -0.180 4.163 4.340 0.004 0.000 0.207 329 L C 2.742 179.420 176.870 -0.320 0.000 1.078 329 L CA 1.809 55.998 54.840 -1.085 0.000 0.749 329 L CB -0.399 40.960 42.059 -1.167 0.000 0.901 329 L HN -0.034 nan 8.230 nan 0.000 0.433 330 K N -0.370 119.909 120.400 -0.201 0.000 2.097 330 K HA -0.162 4.161 4.320 0.004 0.000 0.206 330 K C 2.071 178.718 176.600 0.079 0.000 1.049 330 K CA 1.333 57.595 56.287 -0.041 0.000 0.933 330 K CB -0.150 32.329 32.500 -0.034 0.000 0.717 330 K HN 0.354 nan 8.250 nan 0.000 0.442 331 A N 1.608 124.519 122.820 0.151 0.000 1.873 331 A HA -0.104 4.218 4.320 0.004 0.000 0.215 331 A C 2.405 180.157 177.584 0.280 0.000 1.186 331 A CA 1.779 53.950 52.037 0.222 0.000 0.616 331 A CB -0.710 18.481 19.000 0.319 0.000 0.823 331 A HN 0.321 nan 8.150 nan 0.000 0.442 332 A N -0.627 122.397 122.820 0.340 0.000 1.908 332 A HA -0.257 4.065 4.320 0.004 0.000 0.218 332 A C 2.131 179.835 177.584 0.200 0.000 1.181 332 A CA 1.854 54.079 52.037 0.314 0.000 0.627 332 A CB -0.633 18.595 19.000 0.381 0.000 0.818 332 A HN 0.664 nan 8.150 nan 0.000 0.445 333 Q N -2.260 117.620 119.800 0.135 0.000 2.119 333 Q HA -0.178 4.165 4.340 0.004 0.000 0.201 333 Q C 2.001 178.068 176.000 0.111 0.000 0.972 333 Q CA 1.678 57.535 55.803 0.090 0.000 0.847 333 Q CB -0.346 28.416 28.738 0.039 0.000 0.903 333 Q HN 0.836 nan 8.270 nan 0.000 0.433 334 Y N 0.914 121.236 120.300 0.038 0.000 2.128 334 Y HA -0.282 4.271 4.550 0.004 0.000 0.284 334 Y C 2.213 178.145 175.900 0.052 0.000 1.154 334 Y CA 1.529 59.646 58.100 0.028 0.000 1.149 334 Y CB -0.310 38.167 38.460 0.029 0.000 0.976 334 Y HN 0.097 nan 8.280 nan 0.000 0.505 335 A N -0.173 122.781 122.820 0.224 0.000 1.902 335 A HA -0.220 4.102 4.320 0.004 0.000 0.217 335 A C 2.228 179.879 177.584 0.113 0.000 1.181 335 A CA 1.983 54.148 52.037 0.212 0.000 0.623 335 A CB -0.839 18.315 19.000 0.255 0.000 0.818 335 A HN 0.590 nan 8.150 nan 0.000 0.443 336 M N -0.096 119.554 119.600 0.082 0.000 2.099 336 M HA -0.049 4.433 4.480 0.004 0.000 0.262 336 M C 1.766 178.054 176.300 -0.020 0.000 1.067 336 M CA 1.890 57.221 55.300 0.052 0.000 1.124 336 M CB -0.458 32.179 32.600 0.062 0.000 1.353 336 M HN 0.330 nan 8.290 nan 0.000 0.410 337 K N -1.169 119.184 120.400 -0.077 0.000 2.097 337 K HA -0.101 4.222 4.320 0.004 0.000 0.205 337 K C 2.057 178.517 176.600 -0.234 0.000 1.050 337 K CA 1.813 58.021 56.287 -0.132 0.000 0.938 337 K CB -0.466 31.953 32.500 -0.134 0.000 0.718 337 K HN 0.599 nan 8.250 nan 0.000 0.442 338 T N -1.855 112.462 114.554 -0.395 0.000 2.976 338 T HA -0.050 4.302 4.350 0.004 0.000 0.257 338 T C 1.335 175.680 174.700 -0.593 0.000 1.051 338 T CA 0.690 62.417 62.100 -0.621 0.000 1.141 338 T CB -0.009 68.260 68.868 -0.998 0.000 0.881 338 T HN 0.269 nan 8.240 nan 0.000 0.461 339 Y N 0.053 120.294 120.300 -0.099 0.000 2.471 339 Y HA 0.530 5.083 4.550 0.004 0.000 0.249 339 Y C 0.892 176.779 175.900 -0.021 0.000 1.116 339 Y CA -0.815 57.258 58.100 -0.045 0.000 1.240 339 Y CB 0.617 39.063 38.460 -0.023 0.000 1.251 339 Y HN -0.038 nan 8.280 nan 0.000 0.527 340 L N 0.976 122.258 121.223 0.098 0.000 3.843 340 L HA -0.206 4.136 4.340 0.004 0.000 0.411 340 L C -0.302 176.625 176.870 0.095 0.000 1.205 340 L CA 0.333 55.219 54.840 0.076 0.000 0.945 340 L CB -1.544 40.547 42.059 0.055 0.000 1.929 340 L HN 0.174 nan 8.230 nan 0.000 0.934 341 V N -0.788 119.203 119.914 0.128 0.000 2.435 341 V HA 0.496 4.618 4.120 0.004 0.000 0.290 341 V C 0.388 176.548 176.094 0.110 0.000 1.030 341 V CA -0.411 61.950 62.300 0.102 0.000 0.881 341 V CB 2.000 33.867 31.823 0.074 0.000 0.983 341 V HN 0.290 nan 8.190 nan 0.000 0.445 342 E N 6.293 126.550 120.200 0.094 0.000 2.194 342 E HA 0.476 4.828 4.350 0.004 0.000 0.284 342 E C -0.618 176.053 176.600 0.119 0.000 1.035 342 E CA -0.610 55.857 56.400 0.111 0.000 0.836 342 E CB 1.115 30.871 29.700 0.094 0.000 1.070 342 E HN 0.857 nan 8.360 nan 0.000 0.401 343 I N 0.960 121.633 120.570 0.172 0.000 2.509 343 I HA 0.528 4.701 4.170 0.004 0.000 0.293 343 I C -0.610 175.679 176.117 0.287 0.000 1.020 343 I CA -0.736 60.680 61.300 0.193 0.000 1.088 343 I CB 2.231 40.363 38.000 0.219 0.000 1.267 343 I HN 0.191 nan 8.210 nan 0.000 0.430 344 S N 2.968 118.813 115.700 0.241 0.000 2.681 344 S HA 0.792 5.265 4.470 0.004 0.000 0.299 344 S C 0.328 175.014 174.600 0.143 0.000 1.113 344 S CA -0.351 57.977 58.200 0.213 0.000 1.013 344 S CB 1.757 65.013 63.200 0.093 0.000 1.076 344 S HN 0.975 nan 8.310 nan 0.000 0.534 345 G N 0.114 108.795 108.800 -0.198 0.000 2.574 345 G HA2 0.617 4.579 3.960 0.004 0.000 0.248 345 G HA3 0.617 4.579 3.960 0.004 0.000 0.248 345 G C 0.340 174.878 174.900 -0.604 0.000 1.422 345 G CA -0.269 44.246 45.100 -0.973 0.000 1.051 345 G HN 0.819 nan 8.290 nan 0.000 0.560 346 G N -1.865 106.500 108.800 -0.725 0.000 2.531 346 G HA2 0.540 4.502 3.960 0.004 0.000 0.281 346 G HA3 0.540 4.502 3.960 0.004 0.000 0.281 346 G C -1.151 173.544 174.900 -0.342 0.000 1.382 346 G CA -0.618 44.210 45.100 -0.454 0.000 1.045 346 G HN 0.656 nan 8.290 nan 0.000 0.533 347 L N -0.771 120.269 121.223 -0.305 0.000 2.526 347 L HA 0.513 4.856 4.340 0.004 0.000 0.263 347 L C 0.929 177.599 176.870 -0.334 0.000 0.943 347 L CA 0.482 55.122 54.840 -0.333 0.000 0.859 347 L CB 1.347 43.205 42.059 -0.335 0.000 1.313 347 L HN 1.258 nan 8.230 nan 0.000 0.406 348 G N 5.401 113.992 108.800 -0.348 0.000 2.596 348 G HA2 -0.289 3.673 3.960 0.004 0.000 0.304 348 G HA3 -0.289 3.673 3.960 0.004 0.000 0.304 348 G C -1.617 173.228 174.900 -0.092 0.000 1.189 348 G CA 0.381 45.380 45.100 -0.168 0.000 0.986 348 G HN 0.536 nan 8.290 nan 0.000 0.548 349 P HA -0.007 nan 4.420 nan 0.000 0.222 349 P C 1.608 178.866 177.300 -0.070 0.000 1.147 349 P CA 2.819 65.913 63.100 -0.010 0.000 0.790 349 P CB -0.382 31.360 31.700 0.069 0.000 0.780 350 T N -3.875 110.579 114.554 -0.166 0.000 3.122 350 T HA 0.451 4.803 4.350 0.004 0.000 0.250 350 T C 0.914 175.440 174.700 -0.289 0.000 1.067 350 T CA -0.312 61.620 62.100 -0.281 0.000 0.966 350 T CB -0.608 67.973 68.868 -0.477 0.000 1.002 350 T HN 0.084 nan 8.240 nan 0.000 0.542 351 A N 0.788 123.469 122.820 -0.230 0.000 2.548 351 A HA 0.503 4.825 4.320 0.004 0.000 0.247 351 A C 1.786 179.243 177.584 -0.212 0.000 1.067 351 A CA 0.328 52.222 52.037 -0.238 0.000 0.757 351 A CB -1.166 17.746 19.000 -0.145 0.000 0.996 351 A HN 1.479 nan 8.150 nan 0.000 0.504 352 G N 1.610 110.209 108.800 -0.336 0.000 2.184 352 G HA2 -0.323 3.639 3.960 0.004 0.000 0.264 352 G HA3 -0.323 3.639 3.960 0.004 0.000 0.264 352 G C 0.724 175.478 174.900 -0.243 0.000 0.975 352 G CA 0.971 45.939 45.100 -0.220 0.000 0.642 352 G HN 0.820 nan 8.290 nan 0.000 0.536 353 Q N -0.829 118.795 119.800 -0.294 0.000 2.392 353 Q HA 0.435 4.777 4.340 0.004 0.000 0.219 353 Q C 1.020 176.876 176.000 -0.240 0.000 0.895 353 Q CA 1.122 56.812 55.803 -0.188 0.000 0.929 353 Q CB 1.280 29.945 28.738 -0.122 0.000 1.077 353 Q HN 1.056 nan 8.270 nan 0.000 0.532 354 V N -3.115 116.549 119.914 -0.415 0.000 3.159 354 V HA 0.578 4.701 4.120 0.004 0.000 0.308 354 V C -1.088 174.706 176.094 -0.500 0.000 1.190 354 V CA -1.220 60.874 62.300 -0.344 0.000 1.037 354 V CB 1.354 32.982 31.823 -0.325 0.000 1.060 354 V HN -0.051 nan 8.190 nan 0.000 0.437 355 F N 0.781 120.664 119.950 -0.112 0.000 2.399 355 F HA 0.786 5.315 4.527 0.004 0.000 0.328 355 F C 0.823 176.523 175.800 -0.165 0.000 1.084 355 F CA -0.567 57.370 58.000 -0.105 0.000 1.053 355 F CB 1.692 40.717 39.000 0.041 0.000 1.209 355 F HN 0.375 nan 8.300 nan 0.000 0.502 356 R N 2.685 123.216 120.500 0.051 0.000 2.476 356 R HA 0.549 4.891 4.340 0.004 0.000 0.305 356 R C -1.404 174.875 176.300 -0.035 0.000 0.965 356 R CA -0.587 55.499 56.100 -0.023 0.000 0.867 356 R CB 1.840 32.114 30.300 -0.044 0.000 1.176 356 R HN 0.582 nan 8.270 nan 0.000 0.447 357 I N 2.026 122.542 120.570 -0.090 0.000 2.339 357 I HA 0.322 4.495 4.170 0.004 0.000 0.290 357 I C 0.681 176.767 176.117 -0.051 0.000 0.994 357 I CA -0.544 60.689 61.300 -0.110 0.000 1.191 357 I CB 1.945 39.809 38.000 -0.227 0.000 1.343 357 I HN 0.655 nan 8.210 nan 0.000 0.458 358 G N 7.127 115.913 108.800 -0.024 0.000 2.348 358 G HA2 0.652 4.615 3.960 0.004 0.000 0.312 358 G HA3 0.652 4.615 3.960 0.004 0.000 0.312 358 G C -0.693 174.203 174.900 -0.005 0.000 1.126 358 G CA -0.453 44.647 45.100 0.001 0.000 0.865 358 G HN 0.505 nan 8.290 nan 0.000 0.474 359 L N 2.718 123.949 121.223 0.013 0.000 2.366 359 L HA 0.481 4.823 4.340 0.004 0.000 0.266 359 L C -0.271 176.665 176.870 0.109 0.000 1.010 359 L CA -0.150 54.695 54.840 0.008 0.000 0.879 359 L CB 1.005 43.042 42.059 -0.036 0.000 1.228 359 L HN 0.344 nan 8.230 nan 0.000 0.439 360 M N 1.694 121.352 119.600 0.096 0.000 2.267 360 M HA 0.532 5.014 4.480 0.004 0.000 0.289 360 M C 0.751 177.153 176.300 0.170 0.000 1.043 360 M CA -0.295 55.125 55.300 0.201 0.000 0.928 360 M CB 2.237 34.898 32.600 0.101 0.000 1.613 360 M HN 0.644 nan 8.290 nan 0.000 0.450 361 G N 1.701 110.710 108.800 0.348 0.000 2.602 361 G HA2 -0.290 3.673 3.960 0.004 0.000 0.310 361 G HA3 -0.290 3.673 3.960 0.004 0.000 0.310 361 G C 0.631 175.553 174.900 0.037 0.000 1.183 361 G CA 0.372 45.574 45.100 0.170 0.000 0.979 361 G HN 0.654 nan 8.290 nan 0.000 0.545 362 Q N 0.914 120.731 119.800 0.028 0.000 2.291 362 Q HA -0.056 4.286 4.340 0.004 0.000 0.206 362 Q C 2.171 178.157 176.000 -0.023 0.000 0.976 362 Q CA 1.622 57.426 55.803 0.001 0.000 0.875 362 Q CB -0.252 28.494 28.738 0.012 0.000 0.927 362 Q HN 0.633 nan 8.270 nan 0.000 0.450 363 N N -0.047 118.641 118.700 -0.021 0.000 2.353 363 N HA 0.058 4.801 4.740 0.004 0.000 0.185 363 N C 0.010 175.471 175.510 -0.083 0.000 1.098 363 N CA 0.267 53.294 53.050 -0.037 0.000 0.872 363 N CB 0.448 38.926 38.487 -0.014 0.000 0.970 363 N HN 0.045 nan 8.380 nan 0.000 0.467 364 A N 1.136 123.867 122.820 -0.148 0.000 3.126 364 A HA 0.364 4.687 4.320 0.004 0.000 0.268 364 A C 0.410 177.865 177.584 -0.215 0.000 1.605 364 A CA -0.348 51.532 52.037 -0.260 0.000 1.305 364 A CB -0.821 17.788 19.000 -0.651 0.000 1.160 364 A HN 0.168 nan 8.150 nan 0.000 0.609 365 T N -3.314 111.159 114.554 -0.136 0.000 2.906 365 T HA 0.477 4.829 4.350 0.004 0.000 0.295 365 T C 1.184 175.831 174.700 -0.088 0.000 1.075 365 T CA 0.175 62.213 62.100 -0.103 0.000 1.005 365 T CB 1.141 69.965 68.868 -0.074 0.000 1.136 365 T HN 0.562 nan 8.240 nan 0.000 0.498 366 T N -0.429 114.081 114.554 -0.073 0.000 2.746 366 T HA -0.133 4.219 4.350 0.004 0.000 0.267 366 T C 1.420 176.087 174.700 -0.054 0.000 1.039 366 T CA 1.583 63.646 62.100 -0.062 0.000 1.142 366 T CB -0.698 68.141 68.868 -0.049 0.000 0.866 366 T HN 0.681 nan 8.240 nan 0.000 0.444 367 E N 1.379 121.551 120.200 -0.048 0.000 2.058 367 E HA -0.045 4.308 4.350 0.004 0.000 0.194 367 E C 2.524 179.095 176.600 -0.048 0.000 0.997 367 E CA 1.208 57.583 56.400 -0.042 0.000 0.801 367 E CB -0.259 29.421 29.700 -0.034 0.000 0.746 367 E HN 0.563 nan 8.360 nan 0.000 0.450 368 R N -0.103 120.365 120.500 -0.053 0.000 2.153 368 R HA 0.038 4.380 4.340 0.004 0.000 0.218 368 R C 2.287 178.548 176.300 -0.064 0.000 1.072 368 R CA 0.600 56.667 56.100 -0.055 0.000 0.990 368 R CB -0.174 30.096 30.300 -0.050 0.000 0.889 368 R HN 0.048 nan 8.270 nan 0.000 0.452 369 V N 1.759 121.629 119.914 -0.073 0.000 2.295 369 V HA -0.259 3.863 4.120 0.004 0.000 0.246 369 V C 1.489 177.545 176.094 -0.064 0.000 1.049 369 V CA 2.026 64.278 62.300 -0.080 0.000 1.024 369 V CB -0.369 31.399 31.823 -0.092 0.000 0.648 369 V HN 0.244 nan 8.190 nan 0.000 0.447 370 D N -0.504 119.863 120.400 -0.054 0.000 2.144 370 D HA -0.162 4.480 4.640 0.004 0.000 0.199 370 D C 2.277 178.547 176.300 -0.051 0.000 0.984 370 D CA 1.157 55.132 54.000 -0.042 0.000 0.834 370 D CB -0.304 40.475 40.800 -0.035 0.000 0.955 370 D HN 0.225 nan 8.370 nan 0.000 0.465 371 R N 0.982 121.444 120.500 -0.063 0.000 2.070 371 R HA -0.080 4.263 4.340 0.004 0.000 0.233 371 R C 2.115 178.360 176.300 -0.092 0.000 1.137 371 R CA 1.076 57.122 56.100 -0.089 0.000 0.945 371 R CB -1.062 29.188 30.300 -0.083 0.000 0.845 371 R HN 0.106 nan 8.270 nan 0.000 0.430 372 V N 0.335 120.208 119.914 -0.068 0.000 2.427 372 V HA -0.138 3.984 4.120 0.004 0.000 0.248 372 V C 2.167 178.248 176.094 -0.021 0.000 1.051 372 V CA 1.724 63.993 62.300 -0.052 0.000 1.048 372 V CB -0.281 31.500 31.823 -0.069 0.000 0.666 372 V HN 0.388 nan 8.190 nan 0.000 0.456 373 L N -0.205 121.002 121.223 -0.027 0.000 2.012 373 L HA -0.234 4.108 4.340 0.004 0.000 0.210 373 L C 2.700 179.602 176.870 0.055 0.000 1.073 373 L CA 2.333 57.187 54.840 0.024 0.000 0.748 373 L CB -0.696 41.371 42.059 0.013 0.000 0.891 373 L HN 0.451 nan 8.230 nan 0.000 0.431 374 Q N 0.083 119.882 119.800 -0.000 0.000 2.002 374 Q HA -0.241 4.102 4.340 0.004 0.000 0.204 374 Q C 2.300 178.285 176.000 -0.025 0.000 0.988 374 Q CA 2.815 58.606 55.803 -0.021 0.000 0.843 374 Q CB -0.295 28.396 28.738 -0.079 0.000 0.908 374 Q HN 0.448 nan 8.270 nan 0.000 0.420 375 V N -0.090 119.775 119.914 -0.083 0.000 2.548 375 V HA -0.162 3.960 4.120 0.004 0.000 0.249 375 V C 2.144 178.296 176.094 0.097 0.000 1.055 375 V CA 1.804 64.076 62.300 -0.046 0.000 1.065 375 V CB -0.892 30.815 31.823 -0.194 0.000 0.681 375 V HN 0.450 nan 8.190 nan 0.000 0.462 376 F N 1.662 121.561 119.950 -0.085 0.000 2.095 376 F HA -0.150 4.380 4.527 0.004 0.000 0.298 376 F C 2.459 178.194 175.800 -0.109 0.000 1.104 376 F CA 2.525 60.426 58.000 -0.165 0.000 1.232 376 F CB -0.512 38.311 39.000 -0.295 0.000 0.987 376 F HN 0.241 nan 8.300 nan 0.000 0.475 377 Q N -0.044 119.716 119.800 -0.068 0.000 2.084 377 Q HA -0.221 4.122 4.340 0.004 0.000 0.202 377 Q C 2.188 178.162 176.000 -0.043 0.000 0.978 377 Q CA 2.013 57.797 55.803 -0.032 0.000 0.844 377 Q CB -0.352 28.457 28.738 0.118 0.000 0.898 377 Q HN 0.575 nan 8.270 nan 0.000 0.426 378 E N 0.436 120.650 120.200 0.023 0.000 2.077 378 E HA -0.190 4.163 4.350 0.004 0.000 0.193 378 E C 1.997 178.595 176.600 -0.003 0.000 0.989 378 E CA 0.944 57.390 56.400 0.077 0.000 0.800 378 E CB -0.131 29.715 29.700 0.242 0.000 0.746 378 E HN 0.342 nan 8.360 nan 0.000 0.452 379 A N 0.963 123.809 122.820 0.044 0.000 1.902 379 A HA -0.140 4.182 4.320 0.004 0.000 0.217 379 A C 2.509 179.977 177.584 -0.193 0.000 1.181 379 A CA 1.178 53.213 52.037 -0.003 0.000 0.623 379 A CB -0.651 18.446 19.000 0.162 0.000 0.818 379 A HN 0.111 nan 8.150 nan 0.000 0.443 380 V N -0.169 119.582 119.914 -0.272 0.000 2.307 380 V HA -0.229 3.893 4.120 0.004 0.000 0.245 380 V C 3.063 179.082 176.094 -0.124 0.000 1.045 380 V CA 1.912 64.091 62.300 -0.202 0.000 1.024 380 V CB -1.189 30.469 31.823 -0.275 0.000 0.651 380 V HN 0.613 nan 8.190 nan 0.000 0.449 381 A N -0.015 122.730 122.820 -0.126 0.000 1.933 381 A HA -0.128 4.195 4.320 0.004 0.000 0.218 381 A C 2.410 179.899 177.584 -0.158 0.000 1.175 381 A CA 2.025 53.999 52.037 -0.105 0.000 0.628 381 A CB -0.739 18.219 19.000 -0.069 0.000 0.814 381 A HN 0.581 nan 8.150 nan 0.000 0.444 382 A N -0.260 122.387 122.820 -0.288 0.000 1.972 382 A HA 0.006 4.329 4.320 0.004 0.000 0.219 382 A C 2.098 179.508 177.584 -0.289 0.000 1.169 382 A CA 2.115 53.891 52.037 -0.435 0.000 0.635 382 A CB -0.842 17.467 19.000 -1.152 0.000 0.810 382 A HN 1.215 nan 8.150 nan 0.000 0.446 383 V N -3.549 116.239 119.914 -0.209 0.000 3.660 383 V HA 0.271 4.393 4.120 0.004 0.000 0.276 383 V C 0.658 176.722 176.094 -0.051 0.000 1.317 383 V CA 0.115 62.352 62.300 -0.105 0.000 1.097 383 V CB -0.627 31.163 31.823 -0.054 0.000 0.863 383 V HN 0.331 nan 8.190 nan 0.000 0.438 384 K N 2.589 122.956 120.400 -0.054 0.000 2.350 384 K HA 0.337 4.659 4.320 0.004 0.000 0.279 384 K C -1.528 175.056 176.600 -0.027 0.000 1.027 384 K CA -1.377 54.895 56.287 -0.025 0.000 0.969 384 K CB 0.530 33.012 32.500 -0.031 0.000 0.954 384 K HN 0.340 nan 8.250 nan 0.000 0.474 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 385 P CB 0.000 31.697 31.700 -0.005 0.000 0.726