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 2dcn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 3 K N 0.986 121.371 120.400 -0.026 0.000 2.244 3 K HA 0.665 5.537 4.320 0.921 0.000 0.260 3 K C -1.637 174.828 176.600 -0.225 0.000 0.951 3 K CA -0.652 55.614 56.287 -0.034 0.000 0.826 3 K CB 1.365 33.829 32.500 -0.060 0.000 1.108 3 K HN 0.747 nan 8.250 nan 0.000 0.433 4 L N 5.891 126.890 121.223 -0.374 0.000 2.295 4 L HA 0.515 5.407 4.340 0.921 0.000 0.285 4 L C -1.202 175.474 176.870 -0.325 0.000 1.035 4 L CA -0.269 54.213 54.840 -0.595 0.000 0.806 4 L CB 1.139 42.406 42.059 -1.320 0.000 1.214 4 L HN 0.612 nan 8.230 nan 0.000 0.426 5 I N 4.004 124.416 120.570 -0.264 0.000 2.406 5 I HA 0.457 5.179 4.170 0.921 0.000 0.290 5 I C -0.114 175.950 176.117 -0.087 0.000 0.999 5 I CA -0.426 60.773 61.300 -0.168 0.000 1.124 5 I CB 2.048 39.884 38.000 -0.274 0.000 1.289 5 I HN 0.721 nan 8.210 nan 0.000 0.441 6 T N 4.158 118.696 114.554 -0.027 0.000 2.912 6 T HA 0.811 5.714 4.350 0.921 0.000 0.288 6 T C -0.762 173.939 174.700 0.003 0.000 1.030 6 T CA -0.784 61.324 62.100 0.013 0.000 1.020 6 T CB 1.781 70.678 68.868 0.048 0.000 1.056 6 T HN 0.246 nan 8.240 nan 0.000 0.480 7 L N 1.640 122.838 121.223 -0.041 0.000 2.381 7 L HA 0.865 5.757 4.340 0.921 0.000 0.274 7 L C 0.588 177.404 176.870 -0.090 0.000 0.988 7 L CA 0.090 54.894 54.840 -0.060 0.000 0.824 7 L CB 1.778 43.780 42.059 -0.095 0.000 1.263 7 L HN 1.291 nan 8.230 nan 0.000 0.410 8 G N 1.719 110.481 108.800 -0.064 0.000 2.348 8 G HA2 0.327 4.840 3.960 0.921 0.000 0.296 8 G HA3 0.327 4.840 3.960 0.921 0.000 0.296 8 G C -1.912 172.955 174.900 -0.056 0.000 1.258 8 G CA -0.586 44.464 45.100 -0.083 0.000 0.868 8 G HN 0.459 nan 8.290 nan 0.000 0.488 9 E N -0.030 120.131 120.200 -0.066 0.000 2.145 9 E HA 0.552 5.454 4.350 0.921 0.000 0.270 9 E C -0.369 176.222 176.600 -0.015 0.000 0.906 9 E CA -0.694 55.679 56.400 -0.044 0.000 0.761 9 E CB 1.050 30.708 29.700 -0.070 0.000 1.116 9 E HN 0.382 nan 8.360 nan 0.000 0.408 10 I N 5.117 125.695 120.570 0.014 0.000 2.529 10 I HA 0.145 4.867 4.170 0.921 0.000 0.284 10 I C -0.139 176.008 176.117 0.051 0.000 1.082 10 I CA -0.086 61.238 61.300 0.039 0.000 1.406 10 I CB 0.479 38.509 38.000 0.051 0.000 1.405 10 I HN 0.420 nan 8.210 nan 0.000 0.548 11 L N 6.228 127.500 121.223 0.082 0.000 2.362 11 L HA 0.521 5.414 4.340 0.921 0.000 0.271 11 L C -0.521 176.389 176.870 0.067 0.000 1.002 11 L CA -1.011 53.914 54.840 0.142 0.000 0.818 11 L CB 1.988 44.225 42.059 0.297 0.000 1.298 11 L HN 0.352 nan 8.230 nan 0.000 0.420 12 I N 1.924 122.453 120.570 -0.068 0.000 2.395 12 I HA 0.190 4.912 4.170 0.921 0.000 0.289 12 I C 0.309 176.057 176.117 -0.616 0.000 1.023 12 I CA 0.048 61.107 61.300 -0.401 0.000 1.350 12 I CB 1.144 38.742 38.000 -0.670 0.000 1.409 12 I HN 0.706 nan 8.210 nan 0.000 0.507 13 E N 6.233 125.911 120.200 -0.870 0.000 2.175 13 E HA 0.390 5.292 4.350 0.921 0.000 0.278 13 E C -1.653 174.174 176.600 -1.287 0.000 0.969 13 E CA -0.479 55.187 56.400 -1.223 0.000 0.796 13 E CB 0.910 30.075 29.700 -0.892 0.000 1.104 13 E HN 0.320 nan 8.360 nan 0.000 0.395 14 F N 3.635 123.090 119.950 -0.825 0.000 2.325 14 F HA 0.295 5.372 4.527 0.917 0.000 0.369 14 F C 0.210 175.952 175.800 -0.097 0.000 1.095 14 F CA -0.739 56.969 58.000 -0.486 0.000 1.082 14 F CB 1.025 39.513 39.000 -0.853 0.000 1.289 14 F HN 0.425 nan 8.300 nan 0.000 0.462 15 N N 1.829 120.590 118.700 0.101 0.000 2.425 15 N HA 0.594 5.887 4.740 0.921 0.000 0.268 15 N C -0.350 175.239 175.510 0.130 0.000 0.991 15 N CA -0.492 52.621 53.050 0.105 0.000 0.931 15 N CB 0.879 39.400 38.487 0.056 0.000 1.130 15 N HN 0.709 nan 8.380 nan 0.000 0.493 16 A N 3.802 126.665 122.820 0.071 0.000 2.566 16 A HA -0.001 4.871 4.320 0.921 0.000 0.245 16 A C 1.312 178.767 177.584 -0.215 0.000 1.056 16 A CA 0.060 51.929 52.037 -0.279 0.000 0.757 16 A CB -0.030 18.872 19.000 -0.163 0.000 0.979 16 A HN 0.912 nan 8.150 nan 0.000 0.508 17 L N 1.848 122.904 121.223 -0.279 0.000 2.376 17 L HA -0.034 4.858 4.340 0.921 0.000 0.219 17 L C 1.061 177.876 176.870 -0.091 0.000 1.133 17 L CA 1.301 56.069 54.840 -0.121 0.000 0.816 17 L CB -0.269 41.752 42.059 -0.063 0.000 0.933 17 L HN 0.916 nan 8.230 nan 0.000 0.449 18 S N -1.727 113.902 115.700 -0.119 0.000 2.569 18 S HA 0.620 5.643 4.470 0.921 0.000 0.280 18 S C -2.750 171.811 174.600 -0.065 0.000 1.111 18 S CA -1.504 56.657 58.200 -0.064 0.000 0.887 18 S CB 1.931 65.109 63.200 -0.037 0.000 1.095 18 S HN -0.196 nan 8.310 nan 0.000 0.476 19 P HA 0.603 nan 4.420 nan 0.000 0.272 19 P C 0.512 177.819 177.300 0.013 0.000 1.230 19 P CA 0.482 63.588 63.100 0.009 0.000 0.788 19 P CB 0.199 31.978 31.700 0.132 0.000 0.949 20 G N 0.502 109.322 108.800 0.033 0.000 2.381 20 G HA2 0.035 4.547 3.960 0.921 0.000 0.672 20 G HA3 0.035 4.547 3.960 0.921 0.000 0.672 20 G C -3.305 171.458 174.900 -0.228 0.000 1.324 20 G CA -0.958 44.059 45.100 -0.140 0.000 0.975 20 G HN 0.512 nan 8.290 nan 0.000 0.593 21 P HA 0.295 nan 4.420 nan 0.000 0.271 21 P C 0.987 178.218 177.300 -0.116 0.000 1.216 21 P CA -0.360 62.557 63.100 -0.305 0.000 0.771 21 P CB 0.955 32.406 31.700 -0.415 0.000 0.864 22 L N 3.209 124.421 121.223 -0.019 0.000 2.349 22 L HA -0.137 4.755 4.340 0.921 0.000 0.220 22 L C 2.602 179.455 176.870 -0.028 0.000 1.130 22 L CA 1.607 56.479 54.840 0.053 0.000 0.791 22 L CB -1.340 40.775 42.059 0.093 0.000 0.918 22 L HN 0.487 nan 8.230 nan 0.000 0.444 23 R N -1.648 118.755 120.500 -0.163 0.000 2.237 23 R HA -0.112 4.780 4.340 0.921 0.000 0.219 23 R C 0.902 176.963 176.300 -0.398 0.000 1.080 23 R CA 1.474 57.395 56.100 -0.299 0.000 0.995 23 R CB -0.513 29.545 30.300 -0.404 0.000 0.875 23 R HN 0.427 nan 8.270 nan 0.000 0.462 24 H N -0.251 118.789 119.070 -0.050 0.000 2.592 24 H HA 0.311 5.407 4.556 0.899 0.000 0.279 24 H C -0.738 174.562 175.328 -0.046 0.000 1.089 24 H CA -0.640 55.377 56.048 -0.052 0.000 1.150 24 H CB 1.229 30.946 29.762 -0.075 0.000 1.575 24 H HN -0.098 nan 8.280 nan 0.000 0.547 25 V N 0.736 120.676 119.914 0.043 0.000 2.427 25 V HA 0.116 4.788 4.120 0.921 0.000 0.286 25 V C 0.611 176.703 176.094 -0.003 0.000 1.034 25 V CA -0.011 62.269 62.300 -0.034 0.000 0.893 25 V CB 1.869 33.602 31.823 -0.149 0.000 0.982 25 V HN 0.302 nan 8.190 nan 0.000 0.452 26 S N 2.405 118.050 115.700 -0.091 0.000 2.526 26 S HA 0.326 5.348 4.470 0.921 0.000 0.220 26 S C -0.289 174.004 174.600 -0.512 0.000 1.017 26 S CA 0.150 58.216 58.200 -0.225 0.000 0.930 26 S CB 0.135 63.149 63.200 -0.310 0.000 0.856 26 S HN 0.677 nan 8.310 nan 0.000 0.497 27 Y N 0.233 120.422 120.300 -0.185 0.000 2.391 27 Y HA 0.595 5.694 4.550 0.915 0.000 0.341 27 Y C -0.900 174.730 175.900 -0.450 0.000 0.965 27 Y CA -1.138 56.879 58.100 -0.139 0.000 1.067 27 Y CB 1.126 39.535 38.460 -0.085 0.000 1.199 27 Y HN -0.027 nan 8.280 nan 0.000 0.450 28 F N 1.268 121.335 119.950 0.196 0.000 2.547 28 F HA 0.382 5.462 4.527 0.922 0.000 0.316 28 F C -0.279 175.607 175.800 0.143 0.000 1.121 28 F CA -1.051 57.056 58.000 0.178 0.000 0.911 28 F CB 2.108 41.251 39.000 0.238 0.000 1.179 28 F HN 0.377 nan 8.300 nan 0.000 0.443 29 E N 3.610 123.919 120.200 0.183 0.000 2.158 29 E HA 0.263 5.166 4.350 0.921 0.000 0.271 29 E C -1.059 175.402 176.600 -0.231 0.000 0.911 29 E CA -0.835 55.556 56.400 -0.015 0.000 0.767 29 E CB 1.355 31.037 29.700 -0.030 0.000 1.120 29 E HN 0.550 nan 8.360 nan 0.000 0.405 30 K N 3.842 123.994 120.400 -0.414 0.000 2.249 30 K HA 0.197 5.069 4.320 0.921 0.000 0.280 30 K C -0.974 175.055 176.600 -0.952 0.000 1.033 30 K CA -0.286 55.566 56.287 -0.726 0.000 0.946 30 K CB 0.557 32.739 32.500 -0.530 0.000 1.005 30 K HN 0.573 nan 8.250 nan 0.000 0.469 31 H N 1.085 119.773 119.070 -0.636 0.000 2.928 31 H HA 0.284 5.392 4.556 0.919 0.000 0.371 31 H C -0.995 173.953 175.328 -0.634 0.000 1.186 31 H CA -0.791 54.902 56.048 -0.592 0.000 1.134 31 H CB 1.885 31.374 29.762 -0.454 0.000 1.824 31 H HN 0.217 nan 8.280 nan 0.000 0.554 32 V N 1.175 120.730 119.914 -0.597 0.000 2.394 32 V HA 0.646 5.319 4.120 0.921 0.000 0.282 32 V C 0.333 176.266 176.094 -0.267 0.000 1.031 32 V CA -0.167 61.839 62.300 -0.490 0.000 0.881 32 V CB 0.757 32.162 31.823 -0.696 0.000 0.982 32 V HN 0.973 nan 8.190 nan 0.000 0.451 33 A N 3.315 126.092 122.820 -0.071 0.000 3.065 33 A HA 1.042 5.914 4.320 0.921 0.000 0.293 33 A C 0.088 177.737 177.584 0.109 0.000 1.213 33 A CA -0.373 51.705 52.037 0.068 0.000 0.667 33 A CB 1.069 20.186 19.000 0.195 0.000 1.412 33 A HN 2.244 nan 8.150 nan 0.000 0.601 34 G N -1.246 107.621 108.800 0.112 0.000 3.225 34 G HA2 0.301 4.813 3.960 0.921 0.000 0.686 34 G HA3 0.301 4.813 3.960 0.921 0.000 0.686 34 G C 0.500 175.437 174.900 0.061 0.000 1.105 34 G CA 0.636 45.762 45.100 0.044 0.000 0.831 34 G HN 1.886 nan 8.290 nan 0.000 0.578 35 S N 0.907 116.630 115.700 0.038 0.000 2.368 35 S HA -0.184 4.838 4.470 0.921 0.000 0.226 35 S C 2.188 176.920 174.600 0.221 0.000 1.044 35 S CA 2.695 60.967 58.200 0.120 0.000 1.062 35 S CB -0.129 63.114 63.200 0.072 0.000 0.931 35 S HN 0.763 nan 8.310 nan 0.000 0.440 36 E N 0.960 121.230 120.200 0.116 0.000 2.106 36 E HA 0.104 5.007 4.350 0.921 0.000 0.192 36 E C 2.306 178.995 176.600 0.148 0.000 0.984 36 E CA 1.045 57.517 56.400 0.119 0.000 0.806 36 E CB -0.540 29.180 29.700 0.034 0.000 0.750 36 E HN 0.564 nan 8.360 nan 0.000 0.458 37 A N 1.407 124.302 122.820 0.124 0.000 1.883 37 A HA -0.253 4.620 4.320 0.921 0.000 0.217 37 A C 1.822 179.505 177.584 0.165 0.000 1.186 37 A CA 1.816 53.937 52.037 0.141 0.000 0.624 37 A CB -0.606 18.474 19.000 0.133 0.000 0.822 37 A HN 0.173 nan 8.150 nan 0.000 0.444 38 N N -1.068 117.728 118.700 0.160 0.000 2.084 38 N HA -0.173 5.120 4.740 0.921 0.000 0.190 38 N C 1.547 177.120 175.510 0.105 0.000 1.030 38 N CA 1.695 54.821 53.050 0.126 0.000 0.849 38 N CB -0.736 37.804 38.487 0.087 0.000 1.012 38 N HN 0.624 nan 8.380 nan 0.000 0.423 39 Y N 1.166 121.473 120.300 0.012 0.000 2.128 39 Y HA -0.240 4.862 4.550 0.920 0.000 0.284 39 Y C 2.739 178.640 175.900 0.002 0.000 1.154 39 Y CA 0.952 59.028 58.100 -0.040 0.000 1.149 39 Y CB -0.679 37.681 38.460 -0.165 0.000 0.976 39 Y HN 0.090 nan 8.280 nan 0.000 0.505 40 C N -1.158 118.251 119.300 0.181 0.000 2.393 40 C HA -0.207 4.806 4.460 0.921 0.000 0.276 40 C C 2.794 177.875 174.990 0.152 0.000 1.215 40 C CA 1.321 60.419 59.018 0.134 0.000 1.743 40 C CB -1.226 26.583 27.740 0.114 0.000 2.044 40 C HN 0.383 nan 8.230 nan 0.000 0.464 41 V N 1.265 121.256 119.914 0.129 0.000 2.295 41 V HA -0.211 4.461 4.120 0.921 0.000 0.246 41 V C 2.690 178.828 176.094 0.073 0.000 1.049 41 V CA 2.211 64.570 62.300 0.098 0.000 1.024 41 V CB -1.383 30.513 31.823 0.123 0.000 0.648 41 V HN 0.624 nan 8.190 nan 0.000 0.447 42 A N -0.566 122.288 122.820 0.055 0.000 1.917 42 A HA -0.273 4.599 4.320 0.921 0.000 0.219 42 A C 2.123 179.729 177.584 0.036 0.000 1.182 42 A CA 2.201 54.242 52.037 0.007 0.000 0.633 42 A CB -0.760 18.198 19.000 -0.069 0.000 0.819 42 A HN 0.498 nan 8.150 nan 0.000 0.448 43 F N 0.989 120.904 119.950 -0.059 0.000 2.102 43 F HA -0.163 4.916 4.527 0.920 0.000 0.298 43 F C 2.026 177.798 175.800 -0.046 0.000 1.105 43 F CA 1.956 59.923 58.000 -0.054 0.000 1.239 43 F CB -0.291 38.687 39.000 -0.036 0.000 0.991 43 F HN 0.316 nan 8.300 nan 0.000 0.474 44 I N -1.398 119.255 120.570 0.139 0.000 2.394 44 I HA -0.183 4.540 4.170 0.921 0.000 0.251 44 I C 1.914 178.007 176.117 -0.040 0.000 1.136 44 I CA 1.402 62.725 61.300 0.038 0.000 1.425 44 I CB -1.069 36.966 38.000 0.060 0.000 1.079 44 I HN -0.125 nan 8.210 nan 0.000 0.425 45 K N 0.877 121.254 120.400 -0.039 0.000 2.280 45 K HA -0.090 4.782 4.320 0.921 0.000 0.202 45 K C 1.620 178.167 176.600 -0.089 0.000 1.047 45 K CA 0.934 57.188 56.287 -0.055 0.000 0.942 45 K CB -0.216 32.259 32.500 -0.042 0.000 0.739 45 K HN 0.535 nan 8.250 nan 0.000 0.457 46 Q N -0.720 118.988 119.800 -0.153 0.000 2.360 46 Q HA 0.107 5.000 4.340 0.921 0.000 0.202 46 Q C 0.798 176.687 176.000 -0.186 0.000 0.915 46 Q CA 0.476 56.160 55.803 -0.199 0.000 0.943 46 Q CB 0.654 29.203 28.738 -0.314 0.000 1.064 46 Q HN 0.432 nan 8.270 nan 0.000 0.511 47 G N 1.264 109.975 108.800 -0.148 0.000 2.142 47 G HA2 -0.192 4.320 3.960 0.921 0.000 0.225 47 G HA3 -0.192 4.320 3.960 0.921 0.000 0.225 47 G C 0.015 174.841 174.900 -0.124 0.000 1.015 47 G CA -0.060 44.977 45.100 -0.105 0.000 0.716 47 G HN 0.240 nan 8.290 nan 0.000 0.508 48 N N -0.032 118.553 118.700 -0.191 0.000 2.725 48 N HA 0.554 5.847 4.740 0.921 0.000 0.312 48 N C 0.144 175.686 175.510 0.053 0.000 1.295 48 N CA -0.391 52.581 53.050 -0.129 0.000 0.914 48 N CB 0.851 39.089 38.487 -0.415 0.000 1.177 48 N HN 0.513 nan 8.380 nan 0.000 0.601 49 E N -0.194 120.107 120.200 0.167 0.000 2.222 49 E HA 0.630 5.532 4.350 0.921 0.000 0.267 49 E C -0.652 176.082 176.600 0.223 0.000 0.963 49 E CA -0.841 55.655 56.400 0.161 0.000 0.837 49 E CB 1.623 31.383 29.700 0.101 0.000 1.183 49 E HN 0.665 nan 8.360 nan 0.000 0.403 50 C N -0.915 118.471 119.300 0.144 0.000 3.239 50 C HA 0.924 5.937 4.460 0.921 0.000 0.329 50 C C -0.039 175.014 174.990 0.106 0.000 1.252 50 C CA -0.599 58.465 59.018 0.076 0.000 1.323 50 C CB 0.717 28.503 27.740 0.077 0.000 1.663 50 C HN 0.879 nan 8.230 nan 0.000 0.487 51 G N 0.407 109.276 108.800 0.114 0.000 2.642 51 G HA2 0.791 5.304 3.960 0.921 0.000 0.293 51 G HA3 0.791 5.304 3.960 0.921 0.000 0.293 51 G C -1.963 173.033 174.900 0.161 0.000 1.341 51 G CA -0.742 44.485 45.100 0.212 0.000 0.916 51 G HN 1.263 nan 8.290 nan 0.000 0.474 52 I N 0.164 120.834 120.570 0.167 0.000 2.498 52 I HA 0.537 5.259 4.170 0.921 0.000 0.290 52 I C -0.895 175.304 176.117 0.138 0.000 1.032 52 I CA -1.252 60.122 61.300 0.122 0.000 1.073 52 I CB 1.806 39.859 38.000 0.090 0.000 1.251 52 I HN 0.306 nan 8.210 nan 0.000 0.426 53 I N 7.971 128.611 120.570 0.116 0.000 2.307 53 I HA 0.593 5.315 4.170 0.921 0.000 0.287 53 I C -0.084 176.060 176.117 0.045 0.000 1.054 53 I CA -0.041 61.318 61.300 0.099 0.000 1.218 53 I CB 0.897 38.957 38.000 0.101 0.000 1.398 53 I HN 0.627 nan 8.210 nan 0.000 0.475 54 A N 5.900 128.741 122.820 0.035 0.000 2.587 54 A HA 0.770 5.642 4.320 0.921 0.000 0.293 54 A C -1.194 176.391 177.584 0.002 0.000 1.087 54 A CA -0.813 51.231 52.037 0.012 0.000 0.692 54 A CB 1.974 20.985 19.000 0.017 0.000 1.291 54 A HN 0.536 nan 8.150 nan 0.000 0.407 55 K N 0.596 120.991 120.400 -0.008 0.000 2.274 55 K HA 0.659 5.532 4.320 0.921 0.000 0.262 55 K C -0.676 175.914 176.600 -0.016 0.000 0.961 55 K CA -0.350 55.928 56.287 -0.016 0.000 0.833 55 K CB 1.487 33.979 32.500 -0.014 0.000 1.102 55 K HN 1.202 nan 8.250 nan 0.000 0.436 56 V N 0.545 120.440 119.914 -0.032 0.000 3.113 56 V HA 0.846 5.518 4.120 0.921 0.000 0.316 56 V C 0.314 176.384 176.094 -0.041 0.000 1.125 56 V CA -0.861 61.422 62.300 -0.028 0.000 1.026 56 V CB 1.448 33.247 31.823 -0.040 0.000 1.080 56 V HN 0.764 nan 8.190 nan 0.000 0.444 57 G N -0.212 108.581 108.800 -0.011 0.000 2.539 57 G HA2 0.342 4.854 3.960 0.921 0.000 0.258 57 G HA3 0.342 4.854 3.960 0.921 0.000 0.258 57 G C -0.383 174.494 174.900 -0.038 0.000 1.202 57 G CA -0.130 44.969 45.100 -0.001 0.000 0.851 57 G HN 0.936 nan 8.290 nan 0.000 0.556 58 D N 0.562 120.965 120.400 0.005 0.000 2.671 58 D HA 0.227 5.419 4.640 0.921 0.000 0.228 58 D C -0.290 176.102 176.300 0.155 0.000 1.102 58 D CA -0.280 53.770 54.000 0.083 0.000 1.044 58 D CB -0.319 40.538 40.800 0.095 0.000 1.113 58 D HN 0.422 nan 8.370 nan 0.000 0.480 59 D N -1.246 119.254 120.400 0.167 0.000 2.596 59 D HA 0.162 5.355 4.640 0.921 0.000 0.262 59 D C 0.932 177.342 176.300 0.184 0.000 1.210 59 D CA -0.621 53.453 54.000 0.124 0.000 0.873 59 D CB 0.700 41.521 40.800 0.036 0.000 1.408 59 D HN -0.249 nan 8.370 nan 0.000 0.441 60 E N 0.095 120.301 120.200 0.011 0.000 2.097 60 E HA -0.122 4.780 4.350 0.921 0.000 0.196 60 E C 1.666 178.343 176.600 0.129 0.000 1.000 60 E CA 1.250 57.651 56.400 0.001 0.000 0.804 60 E CB -0.299 29.279 29.700 -0.202 0.000 0.740 60 E HN 0.578 nan 8.360 nan 0.000 0.454 61 F N 0.219 120.236 119.950 0.112 0.000 2.234 61 F HA -0.063 5.018 4.527 0.923 0.000 0.299 61 F C 2.481 178.317 175.800 0.060 0.000 1.087 61 F CA 0.352 58.401 58.000 0.081 0.000 1.340 61 F CB -0.249 38.801 39.000 0.085 0.000 1.031 61 F HN 0.122 nan 8.300 nan 0.000 0.500 62 G N -0.407 108.520 108.800 0.213 0.000 2.421 62 G HA2 -0.275 4.237 3.960 0.921 0.000 0.216 62 G HA3 -0.275 4.237 3.960 0.921 0.000 0.216 62 G C 1.213 176.096 174.900 -0.027 0.000 1.171 62 G CA 0.691 45.812 45.100 0.036 0.000 0.775 62 G HN 0.311 nan 8.290 nan 0.000 0.543 63 Y N 0.481 120.834 120.300 0.088 0.000 2.293 63 Y HA -0.054 5.048 4.550 0.920 0.000 0.291 63 Y C 2.641 178.603 175.900 0.103 0.000 1.137 63 Y CA 1.160 59.306 58.100 0.076 0.000 1.202 63 Y CB -0.367 38.122 38.460 0.049 0.000 0.990 63 Y HN 0.268 nan 8.280 nan 0.000 0.537 64 N N 0.024 118.885 118.700 0.269 0.000 2.061 64 N HA -0.265 5.028 4.740 0.921 0.000 0.193 64 N C 2.048 177.682 175.510 0.206 0.000 1.030 64 N CA 1.101 54.286 53.050 0.224 0.000 0.856 64 N CB -0.193 38.433 38.487 0.231 0.000 1.023 64 N HN 0.340 nan 8.380 nan 0.000 0.424 65 A N 1.006 123.920 122.820 0.158 0.000 1.877 65 A HA -0.120 4.752 4.320 0.921 0.000 0.216 65 A C 2.137 179.825 177.584 0.173 0.000 1.186 65 A CA 1.125 53.247 52.037 0.142 0.000 0.620 65 A CB -0.718 18.333 19.000 0.085 0.000 0.822 65 A HN 0.365 nan 8.150 nan 0.000 0.443 66 I N -0.453 120.186 120.570 0.115 0.000 2.099 66 I HA -0.300 4.422 4.170 0.921 0.000 0.239 66 I C 2.566 178.759 176.117 0.127 0.000 1.066 66 I CA 1.898 63.253 61.300 0.092 0.000 1.324 66 I CB -0.638 37.383 38.000 0.034 0.000 1.037 66 I HN 0.423 nan 8.210 nan 0.000 0.401 67 E N 0.198 120.496 120.200 0.163 0.000 2.070 67 E HA -0.289 4.613 4.350 0.921 0.000 0.197 67 E C 1.977 178.666 176.600 0.148 0.000 1.004 67 E CA 1.806 58.294 56.400 0.147 0.000 0.805 67 E CB -0.360 29.440 29.700 0.166 0.000 0.744 67 E HN 0.625 nan 8.360 nan 0.000 0.451 68 W N 1.514 122.840 121.300 0.045 0.000 2.355 68 W HA -0.181 5.033 4.660 0.924 0.000 0.309 68 W C 1.682 178.221 176.519 0.033 0.000 1.206 68 W CA 1.205 58.571 57.345 0.035 0.000 1.284 68 W CB -0.274 29.205 29.460 0.031 0.000 1.145 68 W HN 0.082 nan 8.180 nan 0.000 0.502 69 L N 0.232 121.557 121.223 0.170 0.000 2.072 69 L HA -0.166 4.727 4.340 0.921 0.000 0.205 69 L C 2.899 179.753 176.870 -0.028 0.000 1.079 69 L CA 1.347 56.232 54.840 0.076 0.000 0.752 69 L CB -0.977 41.175 42.059 0.156 0.000 0.906 69 L HN -0.105 nan 8.230 nan 0.000 0.436 70 R N 0.488 120.986 120.500 -0.004 0.000 2.083 70 R HA -0.178 4.715 4.340 0.921 0.000 0.237 70 R C 2.221 178.474 176.300 -0.078 0.000 1.137 70 R CA 1.752 57.837 56.100 -0.024 0.000 0.951 70 R CB -0.614 29.687 30.300 0.002 0.000 0.851 70 R HN 0.397 nan 8.270 nan 0.000 0.434 71 G N 0.265 108.989 108.800 -0.127 0.000 2.475 71 G HA2 -0.258 4.255 3.960 0.921 0.000 0.220 71 G HA3 -0.258 4.255 3.960 0.921 0.000 0.220 71 G C 1.234 175.980 174.900 -0.257 0.000 1.125 71 G CA 0.373 45.356 45.100 -0.196 0.000 0.755 71 G HN 0.339 nan 8.290 nan 0.000 0.565 72 Q N -0.208 119.400 119.800 -0.321 0.000 2.472 72 Q HA 0.131 5.023 4.340 0.921 0.000 0.208 72 Q C 1.938 177.861 176.000 -0.127 0.000 0.958 72 Q CA 0.772 56.408 55.803 -0.278 0.000 0.932 72 Q CB 0.159 28.714 28.738 -0.305 0.000 1.007 72 Q HN 0.617 nan 8.270 nan 0.000 0.508 73 G N 0.006 108.752 108.800 -0.090 0.000 2.157 73 G HA2 -0.248 4.264 3.960 0.921 0.000 0.239 73 G HA3 -0.248 4.264 3.960 0.921 0.000 0.239 73 G C 0.218 175.118 174.900 0.001 0.000 0.982 73 G CA 0.217 45.295 45.100 -0.037 0.000 0.650 73 G HN 0.220 nan 8.290 nan 0.000 0.527 74 V N 1.593 121.510 119.914 0.005 0.000 2.637 74 V HA 0.308 4.981 4.120 0.921 0.000 0.296 74 V C 0.833 176.956 176.094 0.049 0.000 1.046 74 V CA -0.160 62.167 62.300 0.046 0.000 1.066 74 V CB 1.496 33.355 31.823 0.060 0.000 0.968 74 V HN 0.389 nan 8.190 nan 0.000 0.483 75 D N 3.904 124.352 120.400 0.079 0.000 2.382 75 D HA 0.059 5.251 4.640 0.921 0.000 0.259 75 D C 0.356 176.696 176.300 0.067 0.000 1.224 75 D CA 0.372 54.421 54.000 0.080 0.000 0.894 75 D CB 1.543 42.434 40.800 0.152 0.000 1.127 75 D HN 0.261 nan 8.370 nan 0.000 0.487 76 V N 3.160 123.079 119.914 0.009 0.000 3.605 76 V HA -0.079 4.594 4.120 0.921 0.000 0.284 76 V C 2.075 178.119 176.094 -0.084 0.000 1.386 76 V CA 0.952 63.248 62.300 -0.007 0.000 1.053 76 V CB 0.138 31.963 31.823 0.003 0.000 0.857 76 V HN 0.699 nan 8.190 nan 0.000 0.436 77 S N -0.551 115.040 115.700 -0.181 0.000 2.507 77 S HA -0.152 4.871 4.470 0.921 0.000 0.235 77 S C 1.302 175.549 174.600 -0.588 0.000 0.988 77 S CA 1.065 59.041 58.200 -0.372 0.000 0.944 77 S CB -0.423 62.502 63.200 -0.459 0.000 0.762 77 S HN 0.747 nan 8.310 nan 0.000 0.526 78 H N 0.098 119.034 119.070 -0.223 0.000 2.505 78 H HA 0.427 5.535 4.556 0.920 0.000 0.286 78 H C 0.086 175.357 175.328 -0.095 0.000 1.072 78 H CA -0.225 55.692 56.048 -0.220 0.000 1.141 78 H CB -0.055 29.448 29.762 -0.432 0.000 1.550 78 H HN 0.455 nan 8.280 nan 0.000 0.547 79 M N 1.223 120.813 119.600 -0.017 0.000 2.241 79 M HA 0.173 5.205 4.480 0.921 0.000 0.335 79 M C 0.256 176.537 176.300 -0.031 0.000 1.122 79 M CA 0.183 55.477 55.300 -0.010 0.000 1.164 79 M CB 0.880 33.468 32.600 -0.021 0.000 1.459 79 M HN -0.166 nan 8.290 nan 0.000 0.461 80 K N 2.283 122.667 120.400 -0.026 0.000 2.267 80 K HA 0.640 5.513 4.320 0.921 0.000 0.246 80 K C -1.026 175.541 176.600 -0.055 0.000 0.954 80 K CA -0.481 55.786 56.287 -0.034 0.000 0.824 80 K CB 1.826 34.316 32.500 -0.016 0.000 1.167 80 K HN 0.609 nan 8.250 nan 0.000 0.431 81 I N 1.481 122.015 120.570 -0.061 0.000 2.355 81 I HA 0.088 4.811 4.170 0.921 0.000 0.288 81 I C 0.091 176.185 176.117 -0.039 0.000 0.999 81 I CA -0.537 60.715 61.300 -0.080 0.000 1.163 81 I CB 1.370 39.297 38.000 -0.121 0.000 1.316 81 I HN 0.348 nan 8.210 nan 0.000 0.454 82 D N 9.217 129.599 120.400 -0.030 0.000 2.295 82 D HA 0.173 5.366 4.640 0.921 0.000 0.248 82 D C -1.557 174.743 176.300 0.000 0.000 1.154 82 D CA -1.700 52.294 54.000 -0.010 0.000 0.857 82 D CB 2.070 42.866 40.800 -0.005 0.000 1.117 82 D HN 0.270 nan 8.370 nan 0.000 0.468 83 P HA -0.101 nan 4.420 nan 0.000 0.221 83 P C 0.930 178.240 177.300 0.018 0.000 1.150 83 P CA 0.825 63.934 63.100 0.015 0.000 0.800 83 P CB 0.414 32.122 31.700 0.013 0.000 0.787 84 S N -1.926 113.782 115.700 0.015 0.000 2.613 84 S HA 0.426 5.448 4.470 0.921 0.000 0.235 84 S C 1.130 175.743 174.600 0.021 0.000 1.073 84 S CA 0.004 58.214 58.200 0.017 0.000 0.899 84 S CB -0.458 62.750 63.200 0.013 0.000 0.818 84 S HN 0.156 nan 8.310 nan 0.000 0.484 85 A N 3.608 126.440 122.820 0.021 0.000 2.302 85 A HA 0.753 5.626 4.320 0.921 0.000 0.285 85 A C -2.589 175.020 177.584 0.040 0.000 1.105 85 A CA -1.812 50.242 52.037 0.028 0.000 0.816 85 A CB 0.073 19.087 19.000 0.023 0.000 1.067 85 A HN 0.385 nan 8.150 nan 0.000 0.489 86 P HA 0.250 nan 4.420 nan 0.000 0.279 86 P C -0.326 177.034 177.300 0.099 0.000 1.252 86 P CA -0.159 62.990 63.100 0.082 0.000 0.811 86 P CB 0.465 32.225 31.700 0.100 0.000 1.035 87 T N 0.981 115.614 114.554 0.133 0.000 2.928 87 T HA 0.278 5.180 4.350 0.921 0.000 0.305 87 T C 1.046 175.846 174.700 0.168 0.000 1.035 87 T CA 0.341 62.528 62.100 0.145 0.000 1.145 87 T CB -0.051 68.933 68.868 0.193 0.000 0.963 87 T HN 0.546 nan 8.240 nan 0.000 0.545 88 G N 2.023 110.901 108.800 0.130 0.000 2.491 88 G HA2 0.520 5.032 3.960 0.921 0.000 0.242 88 G HA3 0.520 5.032 3.960 0.921 0.000 0.242 88 G C -0.168 174.840 174.900 0.180 0.000 1.266 88 G CA -0.610 44.582 45.100 0.153 0.000 0.844 88 G HN 0.917 nan 8.290 nan 0.000 0.571 89 I N -0.877 119.841 120.570 0.247 0.000 3.095 89 I HA 0.949 5.671 4.170 0.921 0.000 0.310 89 I C -1.175 175.190 176.117 0.415 0.000 1.196 89 I CA -1.519 59.914 61.300 0.223 0.000 0.985 89 I CB 2.722 40.783 38.000 0.102 0.000 1.250 89 I HN 0.543 nan 8.210 nan 0.000 0.446 90 F N 0.894 120.852 119.950 0.013 0.000 2.668 90 F HA 0.771 5.849 4.527 0.917 0.000 0.309 90 F C -2.320 173.394 175.800 -0.143 0.000 1.117 90 F CA -1.349 56.680 58.000 0.048 0.000 0.951 90 F CB 1.085 40.108 39.000 0.040 0.000 1.323 90 F HN 0.357 nan 8.300 nan 0.000 0.451 91 F N 2.532 122.541 119.950 0.099 0.000 2.458 91 F HA 0.709 5.787 4.527 0.918 0.000 0.330 91 F C -0.109 175.724 175.800 0.055 0.000 1.082 91 F CA -0.980 57.032 58.000 0.020 0.000 0.995 91 F CB 1.851 40.865 39.000 0.023 0.000 1.170 91 F HN 0.360 nan 8.300 nan 0.000 0.478 92 I N 2.257 122.956 120.570 0.216 0.000 2.362 92 I HA 0.285 5.008 4.170 0.921 0.000 0.289 92 I C -0.628 175.607 176.117 0.197 0.000 0.994 92 I CA -0.669 60.736 61.300 0.175 0.000 1.158 92 I CB 1.746 39.794 38.000 0.080 0.000 1.315 92 I HN 0.547 nan 8.210 nan 0.000 0.451 93 Q N 7.173 127.069 119.800 0.160 0.000 2.290 93 Q HA 0.487 5.380 4.340 0.921 0.000 0.259 93 Q C -1.065 174.975 176.000 0.067 0.000 0.941 93 Q CA -0.732 55.148 55.803 0.129 0.000 0.912 93 Q CB 1.334 30.160 28.738 0.148 0.000 1.244 93 Q HN 0.582 nan 8.270 nan 0.000 0.441 94 R N 2.427 122.920 120.500 -0.011 0.000 2.445 94 R HA 0.306 5.198 4.340 0.921 0.000 0.308 94 R C -0.591 175.650 176.300 -0.098 0.000 0.961 94 R CA -0.637 55.351 56.100 -0.186 0.000 0.862 94 R CB 0.925 30.958 30.300 -0.445 0.000 1.144 94 R HN 0.955 nan 8.270 nan 0.000 0.447 95 H N -0.640 118.500 119.070 0.116 0.000 2.958 95 H HA -0.286 4.803 4.556 0.888 0.000 0.274 95 H C -1.162 174.269 175.328 0.173 0.000 1.184 95 H CA 0.906 57.022 56.048 0.114 0.000 1.143 95 H CB -1.230 28.588 29.762 0.094 0.000 1.297 95 H HN 0.600 nan 8.280 nan 0.000 0.356 96 Y N 0.159 120.535 120.300 0.126 0.000 2.399 96 Y HA 0.277 4.870 4.550 0.072 0.000 0.327 96 Y C -2.370 173.574 175.900 0.073 0.000 1.111 96 Y CA -2.179 55.976 58.100 0.092 0.000 1.047 96 Y CB 1.627 40.135 38.460 0.081 0.000 1.259 96 Y HN -0.230 nan 8.280 nan 0.000 0.434 97 P HA 0.017 nan 4.420 nan 0.000 0.241 97 P C -0.567 176.565 177.300 -0.280 0.000 1.191 97 P CA 0.644 63.305 63.100 -0.733 0.000 0.771 97 P CB 0.598 31.952 31.700 -0.577 0.000 0.929 98 V N 2.183 122.048 119.914 -0.083 0.000 2.370 98 V HA 0.311 4.983 4.120 0.921 0.000 0.283 98 V C -2.384 173.743 176.094 0.056 0.000 1.023 98 V CA -2.415 59.875 62.300 -0.016 0.000 0.857 98 V CB 1.135 32.961 31.823 0.006 0.000 0.985 98 V HN -0.103 nan 8.190 nan 0.000 0.443 99 P HA 0.242 nan 4.420 nan 0.000 0.267 99 P C 0.769 178.068 177.300 -0.002 0.000 1.200 99 P CA 0.166 63.278 63.100 0.020 0.000 0.772 99 P CB 0.339 32.023 31.700 -0.026 0.000 0.855 100 L N -2.053 119.106 121.223 -0.106 0.000 5.081 100 L HA -0.284 4.608 4.340 0.921 0.000 0.423 100 L C 0.399 177.364 176.870 0.157 0.000 1.019 100 L CA 1.209 56.022 54.840 -0.045 0.000 1.223 100 L CB -1.424 40.607 42.059 -0.047 0.000 1.940 100 L HN 0.500 nan 8.230 nan 0.000 0.675 101 K N -0.089 120.438 120.400 0.212 0.000 2.238 101 K HA 0.759 5.631 4.320 0.921 0.000 0.239 101 K C -0.141 176.571 176.600 0.186 0.000 0.987 101 K CA -0.456 55.932 56.287 0.170 0.000 0.857 101 K CB 2.158 34.722 32.500 0.106 0.000 1.154 101 K HN -0.055 nan 8.250 nan 0.000 0.439 102 S N 0.737 116.510 115.700 0.122 0.000 2.634 102 S HA 0.339 5.361 4.470 0.921 0.000 0.296 102 S C -1.444 173.210 174.600 0.090 0.000 1.104 102 S CA -1.048 57.206 58.200 0.089 0.000 0.920 102 S CB 1.691 64.931 63.200 0.066 0.000 1.111 102 S HN 0.641 nan 8.310 nan 0.000 0.493 103 E N -0.138 120.116 120.200 0.091 0.000 2.292 103 E HA 0.612 5.515 4.350 0.921 0.000 0.272 103 E C -1.485 175.161 176.600 0.076 0.000 0.881 103 E CA -0.822 55.626 56.400 0.079 0.000 0.754 103 E CB 1.565 31.311 29.700 0.078 0.000 1.201 103 E HN 0.299 nan 8.360 nan 0.000 0.425 104 S N 2.881 118.582 115.700 0.002 0.000 2.499 104 S HA 0.428 5.451 4.470 0.921 0.000 0.279 104 S C -0.074 174.336 174.600 -0.316 0.000 1.219 104 S CA -0.588 57.555 58.200 -0.095 0.000 1.062 104 S CB 0.308 63.313 63.200 -0.325 0.000 0.978 104 S HN 0.423 nan 8.310 nan 0.000 0.489 105 I N 3.760 124.259 120.570 -0.117 0.000 2.390 105 I HA 0.296 5.019 4.170 0.921 0.000 0.283 105 I C -1.206 174.961 176.117 0.084 0.000 1.016 105 I CA -0.621 60.663 61.300 -0.026 0.000 1.151 105 I CB 0.668 38.767 38.000 0.165 0.000 1.293 105 I HN 0.552 nan 8.210 nan 0.000 0.458 106 Y N 5.334 125.738 120.300 0.173 0.000 2.304 106 Y HA 0.307 5.413 4.550 0.928 0.000 0.328 106 Y C -0.456 175.443 175.900 -0.002 0.000 1.123 106 Y CA -0.329 57.868 58.100 0.161 0.000 1.218 106 Y CB 0.597 39.074 38.460 0.028 0.000 1.207 106 Y HN 0.357 nan 8.280 nan 0.000 0.495 107 Y N 3.139 123.649 120.300 0.350 0.000 2.748 107 Y HA 0.328 5.428 4.550 0.917 0.000 0.359 107 Y C 0.664 176.676 175.900 0.188 0.000 1.030 107 Y CA -0.634 57.605 58.100 0.232 0.000 1.169 107 Y CB 0.603 39.195 38.460 0.220 0.000 1.127 107 Y HN 0.608 nan 8.280 nan 0.000 0.644 108 R N -0.861 119.761 120.500 0.203 0.000 2.541 108 R HA 0.282 5.175 4.340 0.921 0.000 0.332 108 R C -0.321 176.002 176.300 0.038 0.000 0.951 108 R CA -0.643 55.526 56.100 0.113 0.000 1.136 108 R CB 0.315 30.643 30.300 0.047 0.000 1.449 108 R HN 0.036 nan 8.270 nan 0.000 0.531 109 K N 1.533 121.956 120.400 0.037 0.000 2.379 109 K HA 0.224 5.097 4.320 0.921 0.000 0.284 109 K C 0.749 177.362 176.600 0.022 0.000 1.044 109 K CA 1.364 57.654 56.287 0.005 0.000 0.974 109 K CB 0.754 33.253 32.500 -0.000 0.000 0.962 109 K HN 0.398 nan 8.250 nan 0.000 0.474 110 G N 2.878 111.680 108.800 0.003 0.000 2.203 110 G HA2 -0.319 4.194 3.960 0.921 0.000 0.263 110 G HA3 -0.319 4.194 3.960 0.921 0.000 0.263 110 G C 0.076 174.989 174.900 0.020 0.000 1.012 110 G CA 0.648 45.753 45.100 0.009 0.000 0.749 110 G HN 0.814 nan 8.290 nan 0.000 0.512 111 S N -0.916 114.797 115.700 0.022 0.000 2.589 111 S HA 0.661 5.684 4.470 0.921 0.000 0.265 111 S C 1.914 176.525 174.600 0.019 0.000 1.342 111 S CA 0.476 58.698 58.200 0.036 0.000 1.005 111 S CB 1.568 64.794 63.200 0.043 0.000 0.909 111 S HN 1.706 nan 8.310 nan 0.000 0.555 112 A N 2.257 125.093 122.820 0.027 0.000 1.892 112 A HA 0.014 4.887 4.320 0.921 0.000 0.218 112 A C 2.287 179.870 177.584 -0.001 0.000 1.188 112 A CA 2.058 54.102 52.037 0.012 0.000 0.631 112 A CB -1.963 17.046 19.000 0.016 0.000 0.822 112 A HN 1.236 nan 8.150 nan 0.000 0.447 113 G N -0.280 108.520 108.800 -0.000 0.000 2.442 113 G HA2 -0.229 4.283 3.960 0.921 0.000 0.219 113 G HA3 -0.229 4.283 3.960 0.921 0.000 0.219 113 G C 1.894 176.771 174.900 -0.038 0.000 1.141 113 G CA 1.828 46.917 45.100 -0.017 0.000 0.763 113 G HN 1.008 nan 8.290 nan 0.000 0.554 114 S N -0.025 115.650 115.700 -0.041 0.000 2.507 114 S HA 0.059 5.082 4.470 0.921 0.000 0.235 114 S C 1.804 176.378 174.600 -0.043 0.000 0.988 114 S CA 1.057 59.223 58.200 -0.057 0.000 0.944 114 S CB -0.081 63.085 63.200 -0.058 0.000 0.762 114 S HN 0.431 nan 8.310 nan 0.000 0.526 115 K N 0.527 120.910 120.400 -0.028 0.000 2.417 115 K HA 0.306 5.179 4.320 0.921 0.000 0.196 115 K C 0.010 176.597 176.600 -0.021 0.000 1.023 115 K CA -0.388 55.886 56.287 -0.021 0.000 1.122 115 K CB -0.073 32.420 32.500 -0.012 0.000 0.850 115 K HN 0.324 nan 8.250 nan 0.000 0.521 116 L N 1.887 123.094 121.223 -0.027 0.000 2.559 116 L HA -0.076 4.816 4.340 0.921 0.000 0.282 116 L C -0.014 176.841 176.870 -0.025 0.000 1.232 116 L CA 0.885 55.710 54.840 -0.025 0.000 0.885 116 L CB 0.355 42.394 42.059 -0.034 0.000 1.131 116 L HN 0.157 nan 8.230 nan 0.000 0.498 117 S N 3.057 118.748 115.700 -0.015 0.000 2.638 117 S HA 0.632 5.654 4.470 0.921 0.000 0.274 117 S C -2.281 172.318 174.600 -0.003 0.000 1.157 117 S CA -1.033 57.160 58.200 -0.012 0.000 0.826 117 S CB 1.527 64.721 63.200 -0.009 0.000 1.139 117 S HN 0.407 nan 8.310 nan 0.000 0.474 118 P HA -0.130 nan 4.420 nan 0.000 0.217 118 P C 0.829 178.139 177.300 0.017 0.000 1.148 118 P CA 1.480 64.588 63.100 0.013 0.000 0.834 118 P CB -0.026 31.684 31.700 0.018 0.000 0.783 119 E N -0.847 119.361 120.200 0.013 0.000 2.265 119 E HA -0.140 4.763 4.350 0.921 0.000 0.196 119 E C 1.286 177.899 176.600 0.022 0.000 0.996 119 E CA 0.986 57.396 56.400 0.017 0.000 0.832 119 E CB -0.783 28.924 29.700 0.011 0.000 0.756 119 E HN 0.380 nan 8.360 nan 0.000 0.491 120 D N -0.450 119.962 120.400 0.020 0.000 2.349 120 D HA -0.003 5.190 4.640 0.921 0.000 0.215 120 D C -0.239 176.088 176.300 0.045 0.000 1.016 120 D CA 0.229 54.245 54.000 0.028 0.000 0.870 120 D CB 0.557 41.368 40.800 0.018 0.000 0.917 120 D HN -0.016 nan 8.370 nan 0.000 0.524 121 V N 2.109 122.047 119.914 0.040 0.000 2.320 121 V HA 0.071 4.743 4.120 0.921 0.000 0.265 121 V C -0.117 176.011 176.094 0.056 0.000 1.048 121 V CA -0.879 61.450 62.300 0.048 0.000 0.865 121 V CB 0.936 32.774 31.823 0.026 0.000 1.043 121 V HN -0.096 nan 8.190 nan 0.000 0.474 122 D N 3.358 123.805 120.400 0.080 0.000 2.348 122 D HA 0.180 5.373 4.640 0.921 0.000 0.253 122 D C 1.067 177.406 176.300 0.065 0.000 1.161 122 D CA -0.180 53.867 54.000 0.079 0.000 0.876 122 D CB 1.433 42.295 40.800 0.103 0.000 1.160 122 D HN 0.545 nan 8.370 nan 0.000 0.459 123 E N 2.284 122.512 120.200 0.047 0.000 2.051 123 E HA -0.206 4.696 4.350 0.921 0.000 0.192 123 E C 1.534 178.146 176.600 0.019 0.000 0.991 123 E CA 1.149 57.566 56.400 0.029 0.000 0.799 123 E CB -0.118 29.601 29.700 0.031 0.000 0.748 123 E HN 0.739 nan 8.360 nan 0.000 0.449 124 E N -0.120 120.104 120.200 0.039 0.000 2.085 124 E HA -0.262 4.640 4.350 0.921 0.000 0.194 124 E C 2.016 178.641 176.600 0.042 0.000 0.994 124 E CA 1.021 57.446 56.400 0.040 0.000 0.801 124 E CB -0.262 29.474 29.700 0.059 0.000 0.743 124 E HN 0.474 nan 8.360 nan 0.000 0.453 125 Y N 0.622 120.858 120.300 -0.107 0.000 2.128 125 Y HA -0.246 4.857 4.550 0.920 0.000 0.284 125 Y C 2.174 177.975 175.900 -0.165 0.000 1.154 125 Y CA 1.552 59.520 58.100 -0.220 0.000 1.149 125 Y CB -0.003 38.139 38.460 -0.531 0.000 0.976 125 Y HN -0.063 nan 8.280 nan 0.000 0.505 126 V N 0.860 120.632 119.914 -0.237 0.000 2.407 126 V HA -0.319 4.353 4.120 0.921 0.000 0.248 126 V C 2.124 178.090 176.094 -0.213 0.000 1.055 126 V CA 2.174 64.310 62.300 -0.273 0.000 1.049 126 V CB -0.591 31.161 31.823 -0.119 0.000 0.662 126 V HN 0.359 nan 8.190 nan 0.000 0.455 127 K N 0.803 121.127 120.400 -0.125 0.000 2.211 127 K HA -0.167 4.705 4.320 0.921 0.000 0.204 127 K C 2.306 178.845 176.600 -0.101 0.000 1.047 127 K CA 1.661 57.898 56.287 -0.083 0.000 0.935 127 K CB -0.320 32.158 32.500 -0.036 0.000 0.728 127 K HN 0.639 nan 8.250 nan 0.000 0.452 128 S N 0.374 115.987 115.700 -0.145 0.000 2.515 128 S HA 0.030 5.052 4.470 0.921 0.000 0.231 128 S C 0.778 175.277 174.600 -0.168 0.000 0.987 128 S CA 0.122 58.245 58.200 -0.129 0.000 0.936 128 S CB -0.068 63.070 63.200 -0.104 0.000 0.766 128 S HN 0.217 nan 8.310 nan 0.000 0.528 129 A N 1.143 123.824 122.820 -0.232 0.000 2.302 129 A HA 0.448 5.320 4.320 0.921 0.000 0.285 129 A C 0.714 178.209 177.584 -0.148 0.000 1.105 129 A CA -0.378 51.526 52.037 -0.222 0.000 0.816 129 A CB 0.414 19.247 19.000 -0.279 0.000 1.067 129 A HN 0.352 nan 8.150 nan 0.000 0.489 130 D N -0.381 119.922 120.400 -0.163 0.000 2.271 130 D HA 0.095 5.288 4.640 0.921 0.000 0.206 130 D C -0.399 175.836 176.300 -0.109 0.000 0.967 130 D CA 1.063 54.985 54.000 -0.129 0.000 0.867 130 D CB 0.315 40.986 40.800 -0.215 0.000 0.960 130 D HN 0.264 nan 8.370 nan 0.000 0.509 131 L N 0.844 121.954 121.223 -0.188 0.000 2.505 131 L HA 0.282 5.174 4.340 0.921 0.000 0.266 131 L C -1.375 175.409 176.870 -0.144 0.000 0.954 131 L CA -0.717 54.060 54.840 -0.105 0.000 0.852 131 L CB 2.359 44.380 42.059 -0.064 0.000 1.282 131 L HN -0.369 nan 8.230 nan 0.000 0.403 132 V N 4.203 124.064 119.914 -0.089 0.000 2.398 132 V HA 0.480 5.152 4.120 0.921 0.000 0.286 132 V C -0.866 175.288 176.094 0.100 0.000 1.026 132 V CA -0.540 61.739 62.300 -0.034 0.000 0.868 132 V CB 1.351 33.159 31.823 -0.025 0.000 0.982 132 V HN 0.879 nan 8.190 nan 0.000 0.443 133 H N 2.918 121.997 119.070 0.014 0.000 2.600 133 H HA 0.784 5.892 4.556 0.920 0.000 0.357 133 H C -0.433 174.904 175.328 0.015 0.000 1.106 133 H CA 0.102 56.159 56.048 0.016 0.000 1.193 133 H CB 2.069 31.711 29.762 -0.200 0.000 1.594 133 H HN 0.691 nan 8.280 nan 0.000 0.526 134 S N 2.284 117.652 115.700 -0.554 0.000 2.880 134 S HA 0.763 5.786 4.470 0.921 0.000 0.308 134 S C -1.370 172.724 174.600 -0.842 0.000 1.195 134 S CA -0.034 57.818 58.200 -0.579 0.000 0.866 134 S CB 0.795 63.788 63.200 -0.346 0.000 1.254 134 S HN 1.003 nan 8.310 nan 0.000 0.571 135 S N -1.006 114.309 115.700 -0.641 0.000 2.656 135 S HA 0.592 5.614 4.470 0.921 0.000 0.273 135 S C 0.861 175.149 174.600 -0.521 0.000 1.168 135 S CA -0.041 57.578 58.200 -0.968 0.000 0.817 135 S CB 0.646 63.498 63.200 -0.580 0.000 1.146 135 S HN 1.135 nan 8.310 nan 0.000 0.475 136 G N 0.227 108.786 108.800 -0.402 0.000 2.509 136 G HA2 0.053 4.565 3.960 0.921 0.000 0.218 136 G HA3 0.053 4.565 3.960 0.921 0.000 0.218 136 G C 0.992 175.748 174.900 -0.241 0.000 1.124 136 G CA 0.693 45.834 45.100 0.069 0.000 0.776 136 G HN 0.665 nan 8.290 nan 0.000 0.547 137 I N 0.836 121.233 120.570 -0.287 0.000 2.286 137 I HA -0.118 4.604 4.170 0.921 0.000 0.245 137 I C 2.882 178.770 176.117 -0.381 0.000 1.104 137 I CA 1.322 62.399 61.300 -0.372 0.000 1.397 137 I CB -0.390 37.442 38.000 -0.280 0.000 1.072 137 I HN 0.028 nan 8.210 nan 0.000 0.417 138 T N 1.385 115.770 114.554 -0.281 0.000 2.821 138 T HA -0.058 4.844 4.350 0.921 0.000 0.267 138 T C 1.968 176.536 174.700 -0.220 0.000 1.046 138 T CA 1.092 63.055 62.100 -0.227 0.000 1.139 138 T CB -0.299 68.455 68.868 -0.189 0.000 0.871 138 T HN 0.229 nan 8.240 nan 0.000 0.454 139 L N 0.713 121.819 121.223 -0.195 0.000 2.079 139 L HA -0.085 4.807 4.340 0.921 0.000 0.210 139 L C 2.930 179.565 176.870 -0.391 0.000 1.081 139 L CA 1.291 56.043 54.840 -0.146 0.000 0.752 139 L CB -0.582 41.541 42.059 0.106 0.000 0.896 139 L HN 0.269 nan 8.230 nan 0.000 0.433 140 A N 0.340 122.644 122.820 -0.860 0.000 2.030 140 A HA -0.013 4.860 4.320 0.921 0.000 0.215 140 A C 2.160 179.427 177.584 -0.528 0.000 1.164 140 A CA 0.632 52.008 52.037 -1.102 0.000 0.697 140 A CB -0.428 17.345 19.000 -2.046 0.000 0.827 140 A HN 0.507 nan 8.150 nan 0.000 0.457 141 I N -2.255 118.069 120.570 -0.410 0.000 2.394 141 I HA 0.024 4.746 4.170 0.921 0.000 0.251 141 I C 0.757 176.769 176.117 -0.176 0.000 1.136 141 I CA 1.016 62.149 61.300 -0.279 0.000 1.425 141 I CB -0.294 37.558 38.000 -0.247 0.000 1.079 141 I HN 0.330 nan 8.210 nan 0.000 0.425 142 S N -1.342 114.270 115.700 -0.148 0.000 2.627 142 S HA 0.325 5.348 4.470 0.921 0.000 0.268 142 S C 0.196 174.755 174.600 -0.068 0.000 1.130 142 S CA -0.239 57.908 58.200 -0.088 0.000 0.819 142 S CB 1.351 64.508 63.200 -0.072 0.000 1.100 142 S HN 0.044 nan 8.310 nan 0.000 0.465 143 S N 0.932 116.605 115.700 -0.045 0.000 2.383 143 S HA -0.066 4.956 4.470 0.921 0.000 0.227 143 S C 2.186 176.759 174.600 -0.045 0.000 1.026 143 S CA 1.893 60.069 58.200 -0.040 0.000 0.981 143 S CB -0.823 62.356 63.200 -0.035 0.000 0.818 143 S HN 1.027 nan 8.310 nan 0.000 0.472 144 T N 0.910 115.439 114.554 -0.041 0.000 2.821 144 T HA 0.065 4.967 4.350 0.921 0.000 0.267 144 T C 1.898 176.575 174.700 -0.037 0.000 1.046 144 T CA 1.078 63.157 62.100 -0.035 0.000 1.139 144 T CB -0.482 68.369 68.868 -0.029 0.000 0.871 144 T HN 0.320 nan 8.240 nan 0.000 0.454 145 A N 1.952 124.741 122.820 -0.051 0.000 1.929 145 A HA 0.062 4.934 4.320 0.921 0.000 0.216 145 A C 2.380 179.931 177.584 -0.055 0.000 1.176 145 A CA 1.702 53.702 52.037 -0.063 0.000 0.628 145 A CB -0.687 18.259 19.000 -0.090 0.000 0.816 145 A HN 0.596 nan 8.150 nan 0.000 0.444 146 K N -0.204 120.173 120.400 -0.038 0.000 2.009 146 K HA -0.194 4.678 4.320 0.921 0.000 0.210 146 K C 1.670 178.319 176.600 0.080 0.000 1.049 146 K CA 1.701 58.004 56.287 0.027 0.000 0.929 146 K CB -0.146 32.369 32.500 0.025 0.000 0.714 146 K HN 0.358 nan 8.250 nan 0.000 0.440 147 E N 0.153 120.352 120.200 -0.002 0.000 2.268 147 E HA -0.130 4.773 4.350 0.921 0.000 0.195 147 E C 1.839 178.470 176.600 0.052 0.000 0.995 147 E CA 0.909 57.312 56.400 0.004 0.000 0.836 147 E CB -0.077 29.594 29.700 -0.049 0.000 0.763 147 E HN 0.460 nan 8.360 nan 0.000 0.491 148 A N 0.985 123.811 122.820 0.009 0.000 1.898 148 A HA -0.115 4.758 4.320 0.921 0.000 0.216 148 A C 2.579 180.131 177.584 -0.054 0.000 1.181 148 A CA 1.179 53.208 52.037 -0.013 0.000 0.620 148 A CB -0.530 18.450 19.000 -0.033 0.000 0.819 148 A HN 0.133 nan 8.150 nan 0.000 0.442 149 V N -1.487 118.366 119.914 -0.102 0.000 2.307 149 V HA -0.279 4.394 4.120 0.921 0.000 0.245 149 V C 2.298 178.159 176.094 -0.388 0.000 1.045 149 V CA 1.901 63.995 62.300 -0.343 0.000 1.024 149 V CB -1.105 30.463 31.823 -0.425 0.000 0.651 149 V HN 0.655 nan 8.190 nan 0.000 0.449 150 Y N 0.720 120.886 120.300 -0.224 0.000 2.053 150 Y HA -0.356 4.746 4.550 0.920 0.000 0.277 150 Y C 2.661 178.552 175.900 -0.015 0.000 1.159 150 Y CA 2.516 60.599 58.100 -0.029 0.000 1.125 150 Y CB -0.363 38.172 38.460 0.125 0.000 0.969 150 Y HN 0.140 nan 8.280 nan 0.000 0.492 151 K N 0.230 120.722 120.400 0.154 0.000 2.015 151 K HA -0.315 4.557 4.320 0.921 0.000 0.216 151 K C 2.284 178.901 176.600 0.028 0.000 1.052 151 K CA 1.752 58.094 56.287 0.091 0.000 0.937 151 K CB -0.534 32.003 32.500 0.061 0.000 0.719 151 K HN 0.289 nan 8.250 nan 0.000 0.446 152 A N 0.608 123.413 122.820 -0.024 0.000 1.892 152 A HA -0.180 4.693 4.320 0.921 0.000 0.218 152 A C 2.048 179.656 177.584 0.040 0.000 1.188 152 A CA 1.750 53.781 52.037 -0.010 0.000 0.631 152 A CB -0.924 18.054 19.000 -0.036 0.000 0.822 152 A HN 0.433 nan 8.150 nan 0.000 0.447 153 F N 0.157 119.849 119.950 -0.430 0.000 2.216 153 F HA -0.066 5.014 4.527 0.921 0.000 0.300 153 F C 2.320 177.765 175.800 -0.593 0.000 1.085 153 F CA 1.193 58.739 58.000 -0.757 0.000 1.326 153 F CB -0.941 37.129 39.000 -1.550 0.000 1.027 153 F HN 0.377 nan 8.300 nan 0.000 0.497 154 E N 0.060 120.204 120.200 -0.092 0.000 2.110 154 E HA -0.176 4.726 4.350 0.921 0.000 0.193 154 E C 2.244 178.905 176.600 0.102 0.000 0.988 154 E CA 1.221 57.743 56.400 0.203 0.000 0.804 154 E CB -0.201 29.661 29.700 0.269 0.000 0.745 154 E HN 0.356 nan 8.360 nan 0.000 0.458 155 I N 0.713 121.307 120.570 0.040 0.000 2.584 155 I HA -0.038 4.685 4.170 0.921 0.000 0.255 155 I C 1.041 177.152 176.117 -0.010 0.000 1.145 155 I CA -0.228 61.084 61.300 0.020 0.000 1.462 155 I CB -0.016 37.988 38.000 0.007 0.000 1.102 155 I HN -0.035 nan 8.210 nan 0.000 0.433 156 A N 0.866 123.660 122.820 -0.044 0.000 2.477 156 A HA 0.137 5.010 4.320 0.921 0.000 0.246 156 A C 1.595 179.142 177.584 -0.063 0.000 1.078 156 A CA 0.512 52.501 52.037 -0.081 0.000 0.770 156 A CB 0.241 19.150 19.000 -0.152 0.000 1.011 156 A HN 0.413 nan 8.150 nan 0.000 0.494 157 S N 2.414 118.085 115.700 -0.047 0.000 2.357 157 S HA -0.055 4.967 4.470 0.921 0.000 0.221 157 S C 0.520 175.110 174.600 -0.018 0.000 1.031 157 S CA 1.196 59.387 58.200 -0.016 0.000 0.982 157 S CB -0.408 62.792 63.200 0.001 0.000 0.853 157 S HN 0.769 nan 8.310 nan 0.000 0.458 158 N N 0.124 118.802 118.700 -0.037 0.000 2.249 158 N HA 0.595 5.888 4.740 0.921 0.000 0.296 158 N C -1.367 174.071 175.510 -0.121 0.000 1.051 158 N CA -0.688 52.346 53.050 -0.026 0.000 0.815 158 N CB 1.896 40.438 38.487 0.093 0.000 1.487 158 N HN 0.190 nan 8.380 nan 0.000 0.475 159 R N 0.536 120.912 120.500 -0.206 0.000 2.637 159 R HA 0.734 5.626 4.340 0.921 0.000 0.291 159 R C -0.997 175.218 176.300 -0.141 0.000 0.963 159 R CA -0.857 54.977 56.100 -0.445 0.000 0.901 159 R CB 2.082 31.799 30.300 -0.972 0.000 1.160 159 R HN 0.415 nan 8.270 nan 0.000 0.457 160 S N 2.125 117.811 115.700 -0.023 0.000 2.536 160 S HA 0.685 5.707 4.470 0.921 0.000 0.287 160 S C -1.745 173.034 174.600 0.298 0.000 1.101 160 S CA -0.588 57.769 58.200 0.261 0.000 0.950 160 S CB 0.891 64.319 63.200 0.380 0.000 1.056 160 S HN 0.483 nan 8.310 nan 0.000 0.481 161 F N 3.193 123.197 119.950 0.090 0.000 2.588 161 F HA 0.389 5.470 4.527 0.922 0.000 0.318 161 F C -1.106 174.701 175.800 0.013 0.000 1.155 161 F CA -0.621 57.354 58.000 -0.043 0.000 0.967 161 F CB 1.458 40.484 39.000 0.044 0.000 1.236 161 F HN 0.533 nan 8.300 nan 0.000 0.455 162 D N 3.667 123.705 120.400 -0.603 0.000 2.280 162 D HA 0.149 5.341 4.640 0.921 0.000 0.236 162 D C 1.144 177.049 176.300 -0.658 0.000 1.082 162 D CA 0.082 53.877 54.000 -0.341 0.000 0.834 162 D CB 2.056 42.798 40.800 -0.097 0.000 1.100 162 D HN 0.748 nan 8.370 nan 0.000 0.486 163 T N 1.376 115.772 114.554 -0.263 0.000 2.759 163 T HA -0.194 4.708 4.350 0.921 0.000 0.269 163 T C 0.997 175.671 174.700 -0.044 0.000 1.042 163 T CA 0.250 62.311 62.100 -0.064 0.000 1.140 163 T CB -0.219 68.720 68.868 0.119 0.000 0.864 163 T HN 0.525 nan 8.240 nan 0.000 0.455 164 N N 1.553 120.231 118.700 -0.037 0.000 2.689 164 N HA -0.118 5.175 4.740 0.921 0.000 0.263 164 N C -0.775 174.784 175.510 0.081 0.000 0.987 164 N CA 0.324 53.371 53.050 -0.004 0.000 0.782 164 N CB -1.674 36.759 38.487 -0.090 0.000 0.903 164 N HN 0.663 nan 8.380 nan 0.000 0.547 165 I N 1.232 121.900 120.570 0.163 0.000 2.533 165 I HA 0.009 4.731 4.170 0.921 0.000 0.284 165 I C 0.825 177.079 176.117 0.229 0.000 1.109 165 I CA 0.159 61.634 61.300 0.291 0.000 1.412 165 I CB 0.501 38.650 38.000 0.247 0.000 1.396 165 I HN -0.131 nan 8.210 nan 0.000 0.543 166 R N 7.587 128.248 120.500 0.269 0.000 2.371 166 R HA 0.327 5.219 4.340 0.921 0.000 0.312 166 R C 0.270 176.730 176.300 0.266 0.000 0.980 166 R CA -0.582 55.622 56.100 0.173 0.000 0.867 166 R CB 1.368 31.678 30.300 0.017 0.000 1.163 166 R HN 0.711 nan 8.270 nan 0.000 0.492 167 L N 1.872 123.231 121.223 0.227 0.000 2.552 167 L HA 0.003 4.895 4.340 0.921 0.000 0.227 167 L C 1.558 178.535 176.870 0.177 0.000 1.146 167 L CA 1.060 56.029 54.840 0.214 0.000 0.858 167 L CB -0.029 42.110 42.059 0.133 0.000 0.969 167 L HN 0.383 nan 8.230 nan 0.000 0.451 168 K N -0.040 120.458 120.400 0.163 0.000 2.366 168 K HA 0.024 4.896 4.320 0.921 0.000 0.198 168 K C 1.730 178.371 176.600 0.067 0.000 1.044 168 K CA 0.679 57.047 56.287 0.134 0.000 0.973 168 K CB 0.240 32.867 32.500 0.211 0.000 0.767 168 K HN 0.309 nan 8.250 nan 0.000 0.475 169 L N -0.377 120.865 121.223 0.031 0.000 2.463 169 L HA 0.145 5.038 4.340 0.921 0.000 0.219 169 L C 0.035 176.941 176.870 0.059 0.000 1.088 169 L CA -0.322 54.453 54.840 -0.108 0.000 0.849 169 L CB 0.123 41.951 42.059 -0.386 0.000 1.012 169 L HN 0.218 nan 8.230 nan 0.000 0.468 170 W N -1.310 119.972 121.300 -0.029 0.000 3.059 170 W HA 0.475 5.687 4.660 0.919 0.000 0.329 170 W C -0.490 176.028 176.519 -0.001 0.000 1.246 170 W CA -2.071 55.265 57.345 -0.015 0.000 1.190 170 W CB -0.168 29.283 29.460 -0.014 0.000 1.423 170 W HN -0.106 nan 8.180 nan 0.000 0.571 171 S N 0.664 116.437 115.700 0.121 0.000 2.614 171 S HA 0.549 5.571 4.470 0.921 0.000 0.265 171 S C 1.156 175.656 174.600 -0.167 0.000 1.303 171 S CA 0.267 58.462 58.200 -0.008 0.000 1.000 171 S CB 1.431 64.623 63.200 -0.013 0.000 0.935 171 S HN 1.431 nan 8.310 nan 0.000 0.551 172 A N 0.746 123.496 122.820 -0.117 0.000 1.940 172 A HA -0.095 4.777 4.320 0.921 0.000 0.219 172 A C 2.099 179.559 177.584 -0.208 0.000 1.176 172 A CA 1.992 53.936 52.037 -0.156 0.000 0.631 172 A CB -1.218 17.738 19.000 -0.073 0.000 0.814 172 A HN 0.972 nan 8.150 nan 0.000 0.446 173 E N 0.169 120.274 120.200 -0.159 0.000 2.072 173 E HA -0.183 4.719 4.350 0.921 0.000 0.191 173 E C 1.921 178.396 176.600 -0.209 0.000 0.985 173 E CA 1.687 57.999 56.400 -0.147 0.000 0.801 173 E CB -0.310 29.337 29.700 -0.088 0.000 0.750 173 E HN 0.700 nan 8.360 nan 0.000 0.452 174 E N -0.407 119.646 120.200 -0.245 0.000 2.077 174 E HA -0.181 4.721 4.350 0.921 0.000 0.193 174 E C 1.909 178.108 176.600 -0.669 0.000 0.989 174 E CA 1.260 57.484 56.400 -0.293 0.000 0.800 174 E CB -0.298 29.325 29.700 -0.127 0.000 0.746 174 E HN 0.317 nan 8.360 nan 0.000 0.452 175 A N 1.606 123.769 122.820 -1.095 0.000 1.865 175 A HA -0.262 4.611 4.320 0.921 0.000 0.217 175 A C 2.147 179.356 177.584 -0.624 0.000 1.191 175 A CA 1.958 53.093 52.037 -1.504 0.000 0.623 175 A CB -0.682 17.599 19.000 -1.198 0.000 0.826 175 A HN 0.282 nan 8.150 nan 0.000 0.444 176 K N -0.484 119.697 120.400 -0.366 0.000 2.020 176 K HA -0.245 4.627 4.320 0.921 0.000 0.212 176 K C 2.372 178.878 176.600 -0.158 0.000 1.050 176 K CA 1.886 58.062 56.287 -0.185 0.000 0.929 176 K CB -0.291 32.130 32.500 -0.132 0.000 0.714 176 K HN 0.423 nan 8.250 nan 0.000 0.443 177 R N 0.197 120.594 120.500 -0.171 0.000 2.073 177 R HA -0.133 4.759 4.340 0.921 0.000 0.234 177 R C 2.020 178.275 176.300 -0.076 0.000 1.134 177 R CA 1.793 57.828 56.100 -0.107 0.000 0.952 177 R CB -0.035 30.210 30.300 -0.092 0.000 0.850 177 R HN 0.272 nan 8.270 nan 0.000 0.433 178 E N 0.394 120.536 120.200 -0.096 0.000 2.152 178 E HA -0.118 4.785 4.350 0.921 0.000 0.192 178 E C 2.064 178.702 176.600 0.063 0.000 0.983 178 E CA 0.837 57.264 56.400 0.045 0.000 0.818 178 E CB -0.078 29.743 29.700 0.202 0.000 0.758 178 E HN 0.459 nan 8.360 nan 0.000 0.467 179 I N 0.713 121.286 120.570 0.004 0.000 2.252 179 I HA -0.244 4.478 4.170 0.921 0.000 0.245 179 I C 2.369 178.420 176.117 -0.109 0.000 1.102 179 I CA 0.821 62.121 61.300 -0.000 0.000 1.385 179 I CB -0.171 37.892 38.000 0.105 0.000 1.064 179 I HN 0.039 nan 8.210 nan 0.000 0.414 180 L N 0.467 121.628 121.223 -0.104 0.000 2.093 180 L HA -0.206 4.686 4.340 0.921 0.000 0.208 180 L C 2.618 179.401 176.870 -0.146 0.000 1.085 180 L CA 1.205 55.940 54.840 -0.175 0.000 0.755 180 L CB -0.549 41.435 42.059 -0.125 0.000 0.904 180 L HN 0.207 nan 8.230 nan 0.000 0.435 181 K N 0.538 120.903 120.400 -0.057 0.000 2.063 181 K HA -0.256 4.616 4.320 0.921 0.000 0.208 181 K C 2.196 178.797 176.600 0.002 0.000 1.048 181 K CA 1.669 57.958 56.287 0.002 0.000 0.928 181 K CB -0.132 32.408 32.500 0.068 0.000 0.713 181 K HN 0.119 nan 8.250 nan 0.000 0.442 182 L N 1.337 122.547 121.223 -0.022 0.000 2.027 182 L HA -0.140 4.753 4.340 0.921 0.000 0.206 182 L C 2.093 178.901 176.870 -0.104 0.000 1.074 182 L CA 1.352 56.132 54.840 -0.100 0.000 0.745 182 L CB -0.207 41.703 42.059 -0.248 0.000 0.898 182 L HN 0.204 nan 8.230 nan 0.000 0.433 183 L N -0.833 120.261 121.223 -0.214 0.000 2.131 183 L HA -0.162 4.730 4.340 0.921 0.000 0.210 183 L C 2.682 179.510 176.870 -0.070 0.000 1.092 183 L CA 1.439 56.135 54.840 -0.239 0.000 0.759 183 L CB -0.938 40.768 42.059 -0.588 0.000 0.903 183 L HN 0.525 nan 8.230 nan 0.000 0.435 184 S N -0.426 115.218 115.700 -0.094 0.000 2.387 184 S HA -0.205 4.817 4.470 0.921 0.000 0.226 184 S C 2.009 176.608 174.600 -0.003 0.000 1.026 184 S CA 0.844 59.106 58.200 0.102 0.000 0.972 184 S CB -0.166 63.087 63.200 0.087 0.000 0.814 184 S HN 0.343 nan 8.310 nan 0.000 0.477 185 K N 0.190 120.487 120.400 -0.172 0.000 2.103 185 K HA 0.106 4.978 4.320 0.921 0.000 0.204 185 K C -0.734 175.496 176.600 -0.616 0.000 1.052 185 K CA 0.642 56.648 56.287 -0.468 0.000 0.945 185 K CB 0.029 32.083 32.500 -0.744 0.000 0.722 185 K HN 0.473 nan 8.250 nan 0.000 0.443 186 F N 0.779 120.731 119.950 0.005 0.000 2.499 186 F HA 0.221 5.300 4.527 0.921 0.000 0.333 186 F C -0.020 175.791 175.800 0.019 0.000 1.138 186 F CA -1.223 56.774 58.000 -0.006 0.000 0.945 186 F CB 1.253 40.221 39.000 -0.052 0.000 1.181 186 F HN 0.008 nan 8.300 nan 0.000 0.435 187 H N 4.876 124.028 119.070 0.137 0.000 2.803 187 H HA 0.352 5.460 4.556 0.921 0.000 0.330 187 H C -0.875 174.466 175.328 0.022 0.000 1.057 187 H CA 0.032 56.133 56.048 0.088 0.000 1.458 187 H CB 0.851 30.642 29.762 0.048 0.000 1.470 187 H HN 0.617 nan 8.280 nan 0.000 0.560 188 L N 5.171 126.054 121.223 -0.567 0.000 2.322 188 L HA 0.152 5.044 4.340 0.921 0.000 0.279 188 L C 1.487 178.058 176.870 -0.499 0.000 1.036 188 L CA -0.589 54.010 54.840 -0.402 0.000 0.807 188 L CB 1.625 43.574 42.059 -0.183 0.000 1.226 188 L HN 0.578 nan 8.230 nan 0.000 0.433 189 K N 2.264 122.498 120.400 -0.276 0.000 2.062 189 K HA 0.087 4.959 4.320 0.921 0.000 0.205 189 K C -0.314 175.942 176.600 -0.574 0.000 1.051 189 K CA 1.352 57.403 56.287 -0.393 0.000 0.941 189 K CB 0.187 32.492 32.500 -0.325 0.000 0.719 189 K HN 0.373 nan 8.250 nan 0.000 0.440 190 F N 0.018 119.941 119.950 -0.045 0.000 2.556 190 F HA 0.393 5.473 4.527 0.921 0.000 0.314 190 F C -0.998 174.836 175.800 0.056 0.000 1.106 190 F CA -1.298 56.720 58.000 0.030 0.000 0.911 190 F CB 1.747 40.801 39.000 0.090 0.000 1.190 190 F HN -0.242 nan 8.300 nan 0.000 0.448 191 L N 4.584 125.952 121.223 0.242 0.000 2.349 191 L HA 0.720 5.612 4.340 0.921 0.000 0.278 191 L C -1.381 175.573 176.870 0.141 0.000 0.996 191 L CA -0.394 54.532 54.840 0.144 0.000 0.825 191 L CB 1.062 43.103 42.059 -0.029 0.000 1.243 191 L HN 0.481 nan 8.230 nan 0.000 0.412 192 I N 5.102 125.758 120.570 0.144 0.000 2.339 192 I HA 0.691 5.414 4.170 0.921 0.000 0.290 192 I C 0.381 176.529 176.117 0.053 0.000 0.994 192 I CA 0.185 61.558 61.300 0.121 0.000 1.191 192 I CB 1.723 39.849 38.000 0.209 0.000 1.343 192 I HN 0.726 nan 8.210 nan 0.000 0.458 193 T N 3.349 117.930 114.554 0.044 0.000 2.612 193 T HA 0.681 5.584 4.350 0.921 0.000 0.296 193 T C -2.082 172.673 174.700 0.091 0.000 1.148 193 T CA -0.397 61.730 62.100 0.045 0.000 1.077 193 T CB 1.249 70.101 68.868 -0.026 0.000 1.591 193 T HN 0.726 nan 8.240 nan 0.000 0.479 194 D N -1.565 118.907 120.400 0.119 0.000 2.692 194 D HA 0.292 5.485 4.640 0.921 0.000 0.303 194 D C 0.955 177.341 176.300 0.144 0.000 1.278 194 D CA 0.212 54.287 54.000 0.125 0.000 0.852 194 D CB 0.251 41.109 40.800 0.098 0.000 1.375 194 D HN 0.566 nan 8.370 nan 0.000 0.453 195 T N -3.288 111.339 114.554 0.121 0.000 2.915 195 T HA -0.109 4.793 4.350 0.921 0.000 0.269 195 T C 0.889 175.645 174.700 0.093 0.000 1.071 195 T CA 1.333 63.498 62.100 0.108 0.000 1.132 195 T CB -0.421 68.496 68.868 0.081 0.000 0.878 195 T HN 0.311 nan 8.240 nan 0.000 0.479 196 D N 1.995 122.448 120.400 0.088 0.000 2.084 196 D HA -0.092 5.101 4.640 0.921 0.000 0.194 196 D C 1.814 178.168 176.300 0.090 0.000 0.990 196 D CA 1.490 55.537 54.000 0.079 0.000 0.826 196 D CB -0.446 40.401 40.800 0.077 0.000 0.971 196 D HN 0.398 nan 8.370 nan 0.000 0.453 197 D N -0.130 120.339 120.400 0.116 0.000 2.219 197 D HA -0.030 5.162 4.640 0.921 0.000 0.205 197 D C 2.098 178.505 176.300 0.179 0.000 0.970 197 D CA 0.488 54.570 54.000 0.138 0.000 0.851 197 D CB -0.190 40.700 40.800 0.150 0.000 0.943 197 D HN -0.023 nan 8.370 nan 0.000 0.488 198 S N 0.297 116.118 115.700 0.202 0.000 2.368 198 S HA -0.124 4.899 4.470 0.921 0.000 0.225 198 S C 1.760 176.401 174.600 0.068 0.000 1.030 198 S CA 0.885 59.206 58.200 0.201 0.000 0.999 198 S CB -0.005 63.314 63.200 0.199 0.000 0.844 198 S HN 0.275 nan 8.310 nan 0.000 0.459 199 K N 0.688 121.122 120.400 0.056 0.000 2.063 199 K HA -0.052 4.820 4.320 0.921 0.000 0.208 199 K C 1.914 178.521 176.600 0.011 0.000 1.048 199 K CA 1.311 57.611 56.287 0.022 0.000 0.928 199 K CB -0.313 32.202 32.500 0.025 0.000 0.713 199 K HN 0.360 nan 8.250 nan 0.000 0.442 200 I N 0.498 121.084 120.570 0.027 0.000 2.333 200 I HA -0.213 4.510 4.170 0.921 0.000 0.246 200 I C 2.099 178.210 176.117 -0.011 0.000 1.106 200 I CA 1.090 62.391 61.300 0.002 0.000 1.411 200 I CB -0.100 37.901 38.000 0.002 0.000 1.082 200 I HN 0.075 nan 8.210 nan 0.000 0.420 201 I N 0.083 120.672 120.570 0.033 0.000 2.406 201 I HA -0.163 4.559 4.170 0.921 0.000 0.249 201 I C 1.628 177.727 176.117 -0.031 0.000 1.122 201 I CA 1.316 62.636 61.300 0.032 0.000 1.431 201 I CB 0.022 38.129 38.000 0.180 0.000 1.087 201 I HN 0.150 nan 8.210 nan 0.000 0.424 202 L N -0.474 120.706 121.223 -0.071 0.000 2.966 202 L HA 0.463 5.356 4.340 0.921 0.000 0.262 202 L C 1.449 178.263 176.870 -0.093 0.000 1.165 202 L CA 0.299 55.058 54.840 -0.135 0.000 0.978 202 L CB 0.551 42.431 42.059 -0.299 0.000 1.337 202 L HN 0.293 nan 8.230 nan 0.000 0.563 203 G N 0.861 109.626 108.800 -0.057 0.000 2.168 203 G HA2 -0.327 4.186 3.960 0.921 0.000 0.263 203 G HA3 -0.327 4.186 3.960 0.921 0.000 0.263 203 G C 0.112 174.987 174.900 -0.041 0.000 0.977 203 G CA 0.472 45.547 45.100 -0.041 0.000 0.659 203 G HN 0.347 nan 8.290 nan 0.000 0.533 204 E N 0.744 120.911 120.200 -0.055 0.000 2.073 204 E HA 0.616 5.518 4.350 0.921 0.000 0.269 204 E C 1.270 177.856 176.600 -0.022 0.000 0.917 204 E CA 0.171 56.538 56.400 -0.056 0.000 0.757 204 E CB 0.742 30.378 29.700 -0.108 0.000 1.111 204 E HN 0.314 nan 8.360 nan 0.000 0.410 205 S N 2.108 117.804 115.700 -0.007 0.000 2.501 205 S HA -0.024 4.999 4.470 0.921 0.000 0.220 205 S C 0.643 175.253 174.600 0.017 0.000 0.997 205 S CA -0.025 58.183 58.200 0.013 0.000 0.919 205 S CB -0.038 63.169 63.200 0.010 0.000 0.778 205 S HN 0.465 nan 8.310 nan 0.000 0.523 206 D N 3.446 123.848 120.400 0.003 0.000 2.325 206 D HA 0.272 5.464 4.640 0.921 0.000 0.251 206 D C -1.159 175.154 176.300 0.021 0.000 1.196 206 D CA -2.199 51.806 54.000 0.009 0.000 0.866 206 D CB 1.316 42.113 40.800 -0.004 0.000 1.101 206 D HN 0.020 nan 8.370 nan 0.000 0.476 207 P HA -0.155 nan 4.420 nan 0.000 0.216 207 P C 0.474 177.810 177.300 0.061 0.000 1.150 207 P CA 0.970 64.140 63.100 0.116 0.000 0.837 207 P CB 0.366 32.182 31.700 0.193 0.000 0.786 208 D N 0.103 120.551 120.400 0.080 0.000 2.117 208 D HA -0.090 5.102 4.640 0.921 0.000 0.198 208 D C 2.006 178.244 176.300 -0.103 0.000 0.982 208 D CA 1.104 55.114 54.000 0.017 0.000 0.828 208 D CB -0.368 40.496 40.800 0.106 0.000 0.967 208 D HN 0.241 nan 8.370 nan 0.000 0.464 209 K N 0.585 120.946 120.400 -0.064 0.000 2.097 209 K HA 0.013 4.886 4.320 0.921 0.000 0.205 209 K C 2.115 178.632 176.600 -0.138 0.000 1.050 209 K CA 0.879 57.114 56.287 -0.085 0.000 0.938 209 K CB -0.021 32.443 32.500 -0.061 0.000 0.718 209 K HN 0.003 nan 8.250 nan 0.000 0.442 210 A N 1.758 124.499 122.820 -0.132 0.000 1.883 210 A HA -0.177 4.696 4.320 0.921 0.000 0.217 210 A C 2.403 179.881 177.584 -0.176 0.000 1.186 210 A CA 2.041 53.966 52.037 -0.187 0.000 0.624 210 A CB -0.753 18.228 19.000 -0.032 0.000 0.822 210 A HN 0.339 nan 8.150 nan 0.000 0.444 211 A N -0.649 122.050 122.820 -0.202 0.000 1.908 211 A HA -0.191 4.682 4.320 0.921 0.000 0.218 211 A C 2.193 179.680 177.584 -0.160 0.000 1.181 211 A CA 1.967 53.819 52.037 -0.309 0.000 0.627 211 A CB -0.462 17.773 19.000 -1.276 0.000 0.818 211 A HN 0.415 nan 8.150 nan 0.000 0.445 212 K N -0.318 119.976 120.400 -0.177 0.000 2.032 212 K HA -0.129 4.743 4.320 0.921 0.000 0.209 212 K C 2.273 178.828 176.600 -0.075 0.000 1.048 212 K CA 1.379 57.608 56.287 -0.097 0.000 0.927 212 K CB -0.443 32.006 32.500 -0.085 0.000 0.712 212 K HN 0.407 nan 8.250 nan 0.000 0.441 213 A N 0.288 123.031 122.820 -0.128 0.000 1.902 213 A HA -0.134 4.739 4.320 0.921 0.000 0.217 213 A C 2.079 179.649 177.584 -0.022 0.000 1.181 213 A CA 1.307 53.258 52.037 -0.142 0.000 0.623 213 A CB -0.809 18.026 19.000 -0.275 0.000 0.818 213 A HN 0.346 nan 8.150 nan 0.000 0.443 214 F N 0.913 120.908 119.950 0.075 0.000 2.407 214 F HA -0.130 4.948 4.527 0.920 0.000 0.299 214 F C 2.743 178.621 175.800 0.130 0.000 1.097 214 F CA 0.783 58.891 58.000 0.180 0.000 1.422 214 F CB 0.041 39.109 39.000 0.113 0.000 1.067 214 F HN 0.380 nan 8.300 nan 0.000 0.539 215 S N -0.812 115.003 115.700 0.192 0.000 2.500 215 S HA -0.184 4.839 4.470 0.921 0.000 0.239 215 S C 1.341 175.955 174.600 0.022 0.000 0.989 215 S CA 1.256 59.517 58.200 0.102 0.000 0.951 215 S CB -0.422 62.810 63.200 0.053 0.000 0.759 215 S HN 0.298 nan 8.310 nan 0.000 0.523 216 D N 0.433 120.751 120.400 -0.137 0.000 2.312 216 D HA 0.029 5.222 4.640 0.921 0.000 0.211 216 D C 0.770 176.868 176.300 -0.336 0.000 0.964 216 D CA 0.944 54.736 54.000 -0.347 0.000 0.877 216 D CB -0.110 40.300 40.800 -0.650 0.000 0.924 216 D HN 0.693 nan 8.370 nan 0.000 0.515 217 Y N -0.296 120.107 120.300 0.170 0.000 2.444 217 Y HA 0.462 5.564 4.550 0.921 0.000 0.252 217 Y C 0.781 176.629 175.900 -0.088 0.000 1.091 217 Y CA -0.346 57.834 58.100 0.133 0.000 1.276 217 Y CB 0.830 39.351 38.460 0.101 0.000 1.170 217 Y HN -0.181 nan 8.280 nan 0.000 0.517 218 A N 0.464 123.330 122.820 0.075 0.000 2.398 218 A HA 0.372 5.244 4.320 0.921 0.000 0.301 218 A C 0.489 178.072 177.584 -0.001 0.000 1.041 218 A CA -0.556 51.419 52.037 -0.103 0.000 0.711 218 A CB 1.444 20.444 19.000 -0.000 0.000 1.240 218 A HN 0.256 nan 8.150 nan 0.000 0.420 219 E N 1.825 121.978 120.200 -0.079 0.000 2.047 219 E HA -0.017 4.885 4.350 0.921 0.000 0.191 219 E C -0.230 176.383 176.600 0.022 0.000 0.987 219 E CA 1.091 57.505 56.400 0.023 0.000 0.799 219 E CB 0.044 29.729 29.700 -0.025 0.000 0.752 219 E HN 0.703 nan 8.360 nan 0.000 0.449 220 I N 1.315 121.852 120.570 -0.056 0.000 2.436 220 I HA 0.318 5.040 4.170 0.921 0.000 0.289 220 I C -0.853 175.371 176.117 0.179 0.000 1.010 220 I CA -0.530 60.817 61.300 0.078 0.000 1.098 220 I CB 2.060 40.030 38.000 -0.050 0.000 1.266 220 I HN -0.023 nan 8.210 nan 0.000 0.434 221 I N 6.683 127.409 120.570 0.259 0.000 2.389 221 I HA 0.366 5.088 4.170 0.921 0.000 0.288 221 I C -0.618 175.657 176.117 0.264 0.000 0.999 221 I CA -0.812 60.636 61.300 0.247 0.000 1.129 221 I CB 1.875 40.026 38.000 0.251 0.000 1.288 221 I HN 0.154 nan 8.210 nan 0.000 0.444 222 V N 6.998 127.004 119.914 0.153 0.000 2.370 222 V HA 0.376 5.048 4.120 0.921 0.000 0.279 222 V C -0.067 176.096 176.094 0.115 0.000 1.029 222 V CA -0.447 61.878 62.300 0.041 0.000 0.870 222 V CB 1.418 33.161 31.823 -0.134 0.000 0.984 222 V HN 0.647 nan 8.190 nan 0.000 0.451 223 M N 6.589 126.293 119.600 0.174 0.000 2.043 223 M HA 0.459 5.491 4.480 0.921 0.000 0.322 223 M C -0.439 175.944 176.300 0.139 0.000 0.962 223 M CA -0.192 55.234 55.300 0.210 0.000 0.927 223 M CB 0.591 33.426 32.600 0.393 0.000 1.466 223 M HN 0.485 nan 8.290 nan 0.000 0.412 224 K N 4.092 124.553 120.400 0.101 0.000 2.118 224 K HA 0.484 5.357 4.320 0.921 0.000 0.264 224 K C -0.093 176.562 176.600 0.091 0.000 1.000 224 K CA -0.365 55.967 56.287 0.075 0.000 0.929 224 K CB 1.123 33.656 32.500 0.056 0.000 1.021 224 K HN 0.767 nan 8.250 nan 0.000 0.463 225 L N 1.141 122.416 121.223 0.086 0.000 3.135 225 L HA 0.222 5.115 4.340 0.921 0.000 0.279 225 L C 0.817 177.730 176.870 0.072 0.000 1.200 225 L CA -0.222 54.669 54.840 0.086 0.000 1.016 225 L CB 0.450 42.568 42.059 0.099 0.000 1.391 225 L HN 1.083 nan 8.230 nan 0.000 0.588 226 G N 1.223 110.063 108.800 0.066 0.000 2.488 226 G HA2 -0.250 4.262 3.960 0.921 0.000 0.237 226 G HA3 -0.250 4.262 3.960 0.921 0.000 0.237 226 G C -1.958 172.978 174.900 0.060 0.000 1.209 226 G CA -0.117 45.019 45.100 0.059 0.000 0.929 226 G HN 0.096 nan 8.290 nan 0.000 0.578 227 P HA -0.007 nan 4.420 nan 0.000 0.217 227 P C 1.615 178.953 177.300 0.063 0.000 1.148 227 P CA 1.857 64.992 63.100 0.058 0.000 0.828 227 P CB -0.100 31.630 31.700 0.050 0.000 0.783 228 K N -1.555 118.888 120.400 0.073 0.000 2.432 228 K HA 0.223 5.096 4.320 0.921 0.000 0.196 228 K C 1.220 177.910 176.600 0.150 0.000 1.038 228 K CA 0.565 56.914 56.287 0.105 0.000 0.986 228 K CB -0.064 32.497 32.500 0.101 0.000 0.782 228 K HN 0.230 nan 8.250 nan 0.000 0.485 229 G N 0.234 109.094 108.800 0.100 0.000 2.301 229 G HA2 0.197 4.710 3.960 0.921 0.000 0.194 229 G HA3 0.197 4.710 3.960 0.921 0.000 0.194 229 G C -1.542 173.402 174.900 0.073 0.000 1.266 229 G CA -0.553 44.571 45.100 0.041 0.000 1.210 229 G HN 0.351 nan 8.290 nan 0.000 0.524 230 A N -1.213 121.630 122.820 0.037 0.000 2.610 230 A HA 0.830 5.703 4.320 0.921 0.000 0.291 230 A C -1.263 176.338 177.584 0.028 0.000 1.086 230 A CA -0.188 51.873 52.037 0.041 0.000 0.677 230 A CB 1.102 20.086 19.000 -0.027 0.000 1.278 230 A HN 1.507 nan 8.150 nan 0.000 0.414 231 I N 0.617 121.200 120.570 0.022 0.000 2.498 231 I HA 0.548 5.270 4.170 0.921 0.000 0.290 231 I C -0.624 175.413 176.117 -0.134 0.000 1.032 231 I CA -1.094 60.153 61.300 -0.088 0.000 1.073 231 I CB 1.960 39.873 38.000 -0.143 0.000 1.251 231 I HN 0.431 nan 8.210 nan 0.000 0.426 232 V N 7.288 127.127 119.914 -0.124 0.000 2.435 232 V HA 0.463 5.135 4.120 0.921 0.000 0.290 232 V C -1.358 174.754 176.094 0.031 0.000 1.030 232 V CA -0.255 62.042 62.300 -0.005 0.000 0.881 232 V CB 1.366 33.202 31.823 0.022 0.000 0.983 232 V HN 0.510 nan 8.190 nan 0.000 0.445 233 Y N 8.082 128.556 120.300 0.291 0.000 2.328 233 Y HA 0.725 5.827 4.550 0.920 0.000 0.336 233 Y C -0.360 175.754 175.900 0.357 0.000 0.960 233 Y CA -0.525 57.742 58.100 0.278 0.000 1.134 233 Y CB 1.594 40.163 38.460 0.181 0.000 1.166 233 Y HN 0.764 nan 8.280 nan 0.000 0.464 234 Y N -0.357 120.084 120.300 0.235 0.000 2.565 234 Y HA 0.446 5.548 4.550 0.921 0.000 0.330 234 Y C -0.573 175.409 175.900 0.137 0.000 1.150 234 Y CA -2.470 55.731 58.100 0.169 0.000 1.055 234 Y CB 1.137 39.697 38.460 0.168 0.000 1.337 234 Y HN 0.514 nan 8.280 nan 0.000 0.457 235 D N 2.223 122.629 120.400 0.010 0.000 2.811 235 D HA -0.143 5.049 4.640 0.921 0.000 0.231 235 D C 1.341 177.568 176.300 -0.122 0.000 1.157 235 D CA 2.471 56.424 54.000 -0.078 0.000 0.716 235 D CB -1.333 39.393 40.800 -0.124 0.000 1.077 235 D HN 1.922 nan 8.370 nan 0.000 0.428 236 G N -0.299 108.470 108.800 -0.052 0.000 2.168 236 G HA2 -0.389 4.124 3.960 0.921 0.000 0.263 236 G HA3 -0.389 4.124 3.960 0.921 0.000 0.263 236 G C 0.310 175.185 174.900 -0.042 0.000 0.977 236 G CA 1.369 46.456 45.100 -0.022 0.000 0.659 236 G HN 0.821 nan 8.290 nan 0.000 0.533 237 K N -0.139 120.167 120.400 -0.156 0.000 2.221 237 K HA 0.760 5.633 4.320 0.921 0.000 0.243 237 K C -0.060 176.512 176.600 -0.047 0.000 0.968 237 K CA -0.845 55.352 56.287 -0.149 0.000 0.846 237 K CB 1.283 33.600 32.500 -0.304 0.000 1.141 237 K HN 0.334 nan 8.250 nan 0.000 0.434 238 K N 1.252 121.661 120.400 0.015 0.000 2.324 238 K HA 0.304 5.177 4.320 0.921 0.000 0.253 238 K C -1.833 174.811 176.600 0.074 0.000 0.932 238 K CA -0.889 55.358 56.287 -0.066 0.000 0.799 238 K CB 1.384 33.808 32.500 -0.126 0.000 1.154 238 K HN 0.656 nan 8.250 nan 0.000 0.425 239 Y N 3.084 123.352 120.300 -0.053 0.000 2.338 239 Y HA 0.303 5.406 4.550 0.921 0.000 0.333 239 Y C -1.968 173.942 175.900 0.017 0.000 0.968 239 Y CA -1.310 56.816 58.100 0.043 0.000 1.123 239 Y CB 1.390 39.938 38.460 0.147 0.000 1.165 239 Y HN 0.725 nan 8.280 nan 0.000 0.452 240 Y N 5.064 124.928 120.300 -0.728 0.000 2.328 240 Y HA 0.581 5.682 4.550 0.920 0.000 0.337 240 Y C -0.654 174.706 175.900 -0.900 0.000 1.008 240 Y CA -0.274 57.461 58.100 -0.609 0.000 1.129 240 Y CB 1.186 39.448 38.460 -0.330 0.000 1.185 240 Y HN 0.606 nan 8.280 nan 0.000 0.476 241 S N 4.981 120.002 115.700 -1.132 0.000 2.530 241 S HA 0.384 5.407 4.470 0.921 0.000 0.322 241 S C -0.896 173.094 174.600 -1.017 0.000 1.085 241 S CA -0.824 56.830 58.200 -0.911 0.000 1.096 241 S CB 0.130 63.137 63.200 -0.321 0.000 0.988 241 S HN 0.825 nan 8.310 nan 0.000 0.466 242 S N 3.678 118.756 115.700 -1.036 0.000 2.585 242 S HA 0.563 5.585 4.470 0.921 0.000 0.273 242 S C 0.901 175.265 174.600 -0.394 0.000 1.339 242 S CA -0.556 57.265 58.200 -0.631 0.000 1.028 242 S CB 0.743 63.726 63.200 -0.362 0.000 0.906 242 S HN 0.828 nan 8.310 nan 0.000 0.528 243 G N 0.173 108.853 108.800 -0.200 0.000 2.653 243 G HA2 0.467 4.979 3.960 0.921 0.000 0.265 243 G HA3 0.467 4.979 3.960 0.921 0.000 0.265 243 G C -1.226 173.548 174.900 -0.211 0.000 1.237 243 G CA -0.606 44.434 45.100 -0.100 0.000 0.946 243 G HN 0.653 nan 8.290 nan 0.000 0.522 244 Y N -1.630 118.708 120.300 0.063 0.000 2.485 244 Y HA 0.420 5.521 4.550 0.919 0.000 0.345 244 Y C 0.282 176.225 175.900 0.071 0.000 0.998 244 Y CA -0.808 57.347 58.100 0.091 0.000 1.059 244 Y CB 2.247 40.819 38.460 0.187 0.000 1.234 244 Y HN 0.438 nan 8.280 nan 0.000 0.461 245 Q N 2.839 122.763 119.800 0.206 0.000 2.323 245 Q HA 0.535 5.427 4.340 0.921 0.000 0.257 245 Q C -1.358 174.717 176.000 0.125 0.000 1.022 245 Q CA -0.418 55.461 55.803 0.126 0.000 0.919 245 Q CB 0.374 29.160 28.738 0.079 0.000 1.220 245 Q HN 0.559 nan 8.270 nan 0.000 0.427 246 V N 1.847 121.825 119.914 0.107 0.000 3.040 246 V HA 0.816 5.488 4.120 0.921 0.000 0.312 246 V C -2.520 173.607 176.094 0.055 0.000 1.115 246 V CA -2.681 59.670 62.300 0.084 0.000 0.998 246 V CB 1.414 33.300 31.823 0.105 0.000 1.042 246 V HN 0.675 nan 8.190 nan 0.000 0.433 247 P HA 0.318 nan 4.420 nan 0.000 0.267 247 P C -0.728 176.596 177.300 0.040 0.000 1.205 247 P CA 0.038 63.156 63.100 0.029 0.000 0.765 247 P CB 0.747 32.463 31.700 0.028 0.000 0.828 248 V N 3.589 123.519 119.914 0.028 0.000 2.328 248 V HA 0.117 4.789 4.120 0.921 0.000 0.278 248 V C 1.298 177.480 176.094 0.146 0.000 1.021 248 V CA 0.022 62.360 62.300 0.063 0.000 0.838 248 V CB 1.077 32.919 31.823 0.031 0.000 0.999 248 V HN 0.545 nan 8.190 nan 0.000 0.447 249 E N 3.637 123.931 120.200 0.156 0.000 2.057 249 E HA 0.028 4.930 4.350 0.921 0.000 0.190 249 E C 0.233 176.930 176.600 0.161 0.000 0.969 249 E CA 0.852 57.361 56.400 0.181 0.000 0.812 249 E CB 0.369 30.116 29.700 0.078 0.000 0.777 249 E HN 0.738 nan 8.360 nan 0.000 0.455 250 D N -1.005 119.455 120.400 0.101 0.000 2.591 250 D HA 0.022 5.214 4.640 0.921 0.000 0.222 250 D C 0.507 176.843 176.300 0.060 0.000 1.360 250 D CA 0.091 54.124 54.000 0.055 0.000 0.967 250 D CB 1.595 42.381 40.800 -0.024 0.000 1.456 250 D HN -0.010 nan 8.370 nan 0.000 0.588 251 V N 1.136 121.103 119.914 0.088 0.000 3.141 251 V HA 0.115 4.787 4.120 0.921 0.000 0.265 251 V C 0.807 176.932 176.094 0.052 0.000 1.126 251 V CA 0.795 63.136 62.300 0.069 0.000 1.141 251 V CB -1.192 30.680 31.823 0.081 0.000 0.743 251 V HN 0.577 nan 8.190 nan 0.000 0.492 252 T N 2.377 116.963 114.554 0.054 0.000 2.831 252 T HA 0.442 5.344 4.350 0.921 0.000 0.291 252 T C 1.324 176.049 174.700 0.042 0.000 0.981 252 T CA 1.053 63.193 62.100 0.065 0.000 1.174 252 T CB 0.348 69.283 68.868 0.111 0.000 0.929 252 T HN 1.209 nan 8.240 nan 0.000 0.532 253 G N 2.279 111.104 108.800 0.041 0.000 2.213 253 G HA2 -0.225 4.288 3.960 0.921 0.000 0.226 253 G HA3 -0.225 4.288 3.960 0.921 0.000 0.226 253 G C 1.206 176.103 174.900 -0.006 0.000 0.992 253 G CA 0.188 45.300 45.100 0.021 0.000 0.632 253 G HN 0.990 nan 8.290 nan 0.000 0.511 254 A N 0.646 123.466 122.820 0.001 0.000 1.908 254 A HA 0.278 5.150 4.320 0.921 0.000 0.218 254 A C 2.811 180.377 177.584 -0.030 0.000 1.181 254 A CA 2.516 54.545 52.037 -0.013 0.000 0.627 254 A CB -1.077 17.928 19.000 0.009 0.000 0.818 254 A HN 1.664 nan 8.150 nan 0.000 0.445 255 G N -0.168 108.626 108.800 -0.010 0.000 2.418 255 G HA2 -0.237 4.275 3.960 0.921 0.000 0.217 255 G HA3 -0.237 4.275 3.960 0.921 0.000 0.217 255 G C 1.119 175.967 174.900 -0.086 0.000 1.158 255 G CA 1.197 46.291 45.100 -0.011 0.000 0.771 255 G HN 0.519 nan 8.290 nan 0.000 0.545 256 D N 1.105 121.436 120.400 -0.115 0.000 2.149 256 D HA 0.005 5.198 4.640 0.921 0.000 0.201 256 D C 2.813 178.837 176.300 -0.460 0.000 0.972 256 D CA 1.034 54.814 54.000 -0.367 0.000 0.835 256 D CB -0.407 40.325 40.800 -0.113 0.000 0.966 256 D HN 0.316 nan 8.370 nan 0.000 0.476 257 A N 1.373 124.061 122.820 -0.220 0.000 1.883 257 A HA -0.141 4.731 4.320 0.921 0.000 0.217 257 A C 2.273 179.753 177.584 -0.174 0.000 1.186 257 A CA 0.974 52.910 52.037 -0.169 0.000 0.624 257 A CB -0.866 18.075 19.000 -0.098 0.000 0.822 257 A HN 0.258 nan 8.150 nan 0.000 0.444 258 L N -0.724 120.412 121.223 -0.146 0.000 2.005 258 L HA -0.061 4.831 4.340 0.921 0.000 0.207 258 L C 2.572 179.389 176.870 -0.089 0.000 1.072 258 L CA 1.699 56.485 54.840 -0.090 0.000 0.744 258 L CB -0.729 41.294 42.059 -0.059 0.000 0.895 258 L HN 0.406 nan 8.230 nan 0.000 0.433 259 G N -1.018 107.662 108.800 -0.201 0.000 2.440 259 G HA2 -0.238 4.275 3.960 0.921 0.000 0.218 259 G HA3 -0.238 4.275 3.960 0.921 0.000 0.218 259 G C 1.425 176.211 174.900 -0.190 0.000 1.154 259 G CA 0.670 45.685 45.100 -0.142 0.000 0.767 259 G HN 0.573 nan 8.290 nan 0.000 0.552 260 G N 0.144 108.594 108.800 -0.583 0.000 2.404 260 G HA2 -0.117 4.395 3.960 0.921 0.000 0.215 260 G HA3 -0.117 4.395 3.960 0.921 0.000 0.215 260 G C 1.864 176.760 174.900 -0.007 0.000 1.174 260 G CA 1.726 46.676 45.100 -0.250 0.000 0.780 260 G HN 0.374 nan 8.290 nan 0.000 0.537 261 T N 0.892 115.399 114.554 -0.078 0.000 2.720 261 T HA -0.144 4.759 4.350 0.921 0.000 0.268 261 T C 1.934 176.599 174.700 -0.059 0.000 1.037 261 T CA 1.228 63.282 62.100 -0.077 0.000 1.144 261 T CB -0.288 68.540 68.868 -0.066 0.000 0.864 261 T HN 0.238 nan 8.240 nan 0.000 0.444 262 F N 1.943 121.824 119.950 -0.114 0.000 2.075 262 F HA -0.002 5.078 4.527 0.921 0.000 0.297 262 F C 1.953 177.697 175.800 -0.094 0.000 1.113 262 F CA 1.005 58.951 58.000 -0.090 0.000 1.218 262 F CB -0.615 38.355 39.000 -0.050 0.000 0.984 262 F HN 0.025 nan 8.300 nan 0.000 0.472 263 L N -0.581 120.559 121.223 -0.138 0.000 1.997 263 L HA -0.308 4.584 4.340 0.921 0.000 0.216 263 L C 2.757 179.641 176.870 0.024 0.000 1.074 263 L CA 1.903 56.630 54.840 -0.189 0.000 0.763 263 L CB -1.314 40.778 42.059 0.055 0.000 0.890 263 L HN 0.252 nan 8.230 nan 0.000 0.434 264 S N -0.273 115.350 115.700 -0.128 0.000 2.383 264 S HA -0.075 4.948 4.470 0.921 0.000 0.227 264 S C 1.955 176.289 174.600 -0.444 0.000 1.026 264 S CA 0.914 58.707 58.200 -0.679 0.000 0.981 264 S CB -0.118 62.495 63.200 -0.978 0.000 0.818 264 S HN 0.281 nan 8.310 nan 0.000 0.472 265 L N -0.212 120.735 121.223 -0.460 0.000 2.109 265 L HA -0.021 4.871 4.340 0.921 0.000 0.207 265 L C 2.269 178.914 176.870 -0.375 0.000 1.086 265 L CA 1.403 55.866 54.840 -0.627 0.000 0.760 265 L CB -0.712 40.767 42.059 -0.967 0.000 0.910 265 L HN 0.409 nan 8.230 nan 0.000 0.437 266 Y N 0.353 120.351 120.300 -0.504 0.000 2.081 266 Y HA -0.375 4.727 4.550 0.921 0.000 0.280 266 Y C 2.427 178.114 175.900 -0.355 0.000 1.163 266 Y CA 1.947 59.777 58.100 -0.450 0.000 1.135 266 Y CB -0.540 37.578 38.460 -0.569 0.000 0.970 266 Y HN 0.039 nan 8.280 nan 0.000 0.498 267 Y N 0.059 120.343 120.300 -0.027 0.000 2.421 267 Y HA -0.152 4.950 4.550 0.920 0.000 0.292 267 Y C 1.986 177.807 175.900 -0.132 0.000 1.136 267 Y CA 1.071 59.139 58.100 -0.053 0.000 1.255 267 Y CB -0.133 38.369 38.460 0.071 0.000 0.991 267 Y HN -0.015 nan 8.280 nan 0.000 0.552 268 K N -0.263 120.101 120.400 -0.061 0.000 2.525 268 K HA 0.126 4.998 4.320 0.921 0.000 0.192 268 K C 1.535 178.149 176.600 0.023 0.000 1.029 268 K CA 0.769 57.040 56.287 -0.026 0.000 1.029 268 K CB -0.451 32.013 32.500 -0.061 0.000 0.814 268 K HN 0.405 nan 8.250 nan 0.000 0.503 269 G N 0.800 109.551 108.800 -0.081 0.000 2.157 269 G HA2 -0.264 4.248 3.960 0.921 0.000 0.239 269 G HA3 -0.264 4.248 3.960 0.921 0.000 0.239 269 G C 0.143 174.992 174.900 -0.086 0.000 0.982 269 G CA -0.394 44.627 45.100 -0.131 0.000 0.650 269 G HN 0.271 nan 8.290 nan 0.000 0.527 270 F N 1.604 121.386 119.950 -0.280 0.000 2.629 270 F HA 0.248 5.328 4.527 0.921 0.000 0.369 270 F C 1.311 176.962 175.800 -0.248 0.000 1.125 270 F CA 0.140 57.977 58.000 -0.272 0.000 1.330 270 F CB 0.601 39.413 39.000 -0.314 0.000 1.071 270 F HN 0.103 nan 8.300 nan 0.000 0.595 271 E N 3.718 123.844 120.200 -0.124 0.000 2.413 271 E HA -0.089 4.814 4.350 0.921 0.000 0.263 271 E C 0.819 177.386 176.600 -0.056 0.000 1.015 271 E CA -0.380 55.958 56.400 -0.104 0.000 0.916 271 E CB 1.061 30.687 29.700 -0.123 0.000 0.947 271 E HN 0.762 nan 8.360 nan 0.000 0.440 272 M N 4.593 124.132 119.600 -0.101 0.000 2.082 272 M HA -0.233 4.800 4.480 0.921 0.000 0.258 272 M C 1.535 177.827 176.300 -0.012 0.000 1.069 272 M CA 2.072 57.300 55.300 -0.120 0.000 1.102 272 M CB -0.089 32.166 32.600 -0.573 0.000 1.336 272 M HN 0.604 nan 8.290 nan 0.000 0.404 273 E N -0.880 119.231 120.200 -0.148 0.000 2.107 273 E HA -0.216 4.686 4.350 0.921 0.000 0.191 273 E C 2.066 178.630 176.600 -0.060 0.000 0.982 273 E CA 1.162 57.405 56.400 -0.262 0.000 0.809 273 E CB -0.303 28.901 29.700 -0.828 0.000 0.756 273 E HN 0.541 nan 8.360 nan 0.000 0.459 274 K N 1.043 121.430 120.400 -0.021 0.000 2.057 274 K HA -0.128 4.745 4.320 0.921 0.000 0.207 274 K C 2.188 178.929 176.600 0.234 0.000 1.049 274 K CA 1.056 57.408 56.287 0.108 0.000 0.931 274 K CB -0.091 32.405 32.500 -0.007 0.000 0.714 274 K HN 0.069 nan 8.250 nan 0.000 0.440 275 A N 1.320 124.272 122.820 0.220 0.000 1.908 275 A HA -0.186 4.686 4.320 0.921 0.000 0.218 275 A C 2.036 179.864 177.584 0.406 0.000 1.181 275 A CA 1.450 53.589 52.037 0.170 0.000 0.627 275 A CB -0.629 18.353 19.000 -0.030 0.000 0.818 275 A HN 0.383 nan 8.150 nan 0.000 0.445 276 L N 0.127 121.657 121.223 0.512 0.000 2.046 276 L HA -0.156 4.736 4.340 0.921 0.000 0.208 276 L C 1.669 178.708 176.870 0.280 0.000 1.077 276 L CA 2.412 57.463 54.840 0.351 0.000 0.747 276 L CB -0.680 41.498 42.059 0.199 0.000 0.896 276 L HN 0.353 nan 8.230 nan 0.000 0.432 277 D N -1.293 119.312 120.400 0.342 0.000 2.158 277 D HA -0.253 4.940 4.640 0.921 0.000 0.197 277 D C 2.058 178.548 176.300 0.316 0.000 0.995 277 D CA 1.605 55.800 54.000 0.325 0.000 0.846 277 D CB -0.223 40.804 40.800 0.377 0.000 0.941 277 D HN 0.388 nan 8.370 nan 0.000 0.456 278 Y N 0.948 121.320 120.300 0.120 0.000 2.286 278 Y HA 0.057 5.160 4.550 0.921 0.000 0.293 278 Y C 2.466 178.345 175.900 -0.035 0.000 1.124 278 Y CA 0.498 58.618 58.100 0.034 0.000 1.178 278 Y CB -0.688 37.775 38.460 0.005 0.000 1.010 278 Y HN -0.085 nan 8.280 nan 0.000 0.536 279 A N 0.102 123.027 122.820 0.176 0.000 1.933 279 A HA -0.149 4.723 4.320 0.921 0.000 0.218 279 A C 2.143 179.733 177.584 0.009 0.000 1.175 279 A CA 1.531 53.616 52.037 0.079 0.000 0.628 279 A CB -0.834 18.261 19.000 0.158 0.000 0.814 279 A HN 0.335 nan 8.150 nan 0.000 0.444 280 I N 0.097 120.689 120.570 0.037 0.000 2.208 280 I HA -0.201 4.521 4.170 0.921 0.000 0.245 280 I C 2.491 178.575 176.117 -0.055 0.000 1.097 280 I CA 1.231 62.547 61.300 0.026 0.000 1.363 280 I CB -1.424 36.625 38.000 0.082 0.000 1.051 280 I HN 0.150 nan 8.210 nan 0.000 0.413 281 V N 1.515 121.311 119.914 -0.197 0.000 2.287 281 V HA -0.288 4.384 4.120 0.921 0.000 0.248 281 V C 2.875 178.676 176.094 -0.489 0.000 1.053 281 V CA 1.913 63.823 62.300 -0.651 0.000 1.027 281 V CB -1.224 30.071 31.823 -0.879 0.000 0.646 281 V HN 0.473 nan 8.190 nan 0.000 0.447 282 A N 0.837 123.493 122.820 -0.273 0.000 1.908 282 A HA -0.226 4.647 4.320 0.921 0.000 0.218 282 A C 2.526 180.027 177.584 -0.138 0.000 1.181 282 A CA 2.499 54.425 52.037 -0.185 0.000 0.627 282 A CB -0.761 18.165 19.000 -0.122 0.000 0.818 282 A HN 0.697 nan 8.150 nan 0.000 0.445 283 S N -1.031 114.605 115.700 -0.106 0.000 2.387 283 S HA -0.124 4.898 4.470 0.921 0.000 0.226 283 S C 1.856 176.430 174.600 -0.043 0.000 1.026 283 S CA 1.644 59.807 58.200 -0.061 0.000 0.972 283 S CB -1.149 62.029 63.200 -0.036 0.000 0.814 283 S HN 0.494 nan 8.310 nan 0.000 0.477 284 T N 3.492 118.010 114.554 -0.060 0.000 2.652 284 T HA 0.003 4.906 4.350 0.921 0.000 0.267 284 T C 1.728 176.410 174.700 -0.030 0.000 1.039 284 T CA 1.674 63.762 62.100 -0.021 0.000 1.153 284 T CB -0.653 68.181 68.868 -0.056 0.000 0.863 284 T HN 0.302 nan 8.240 nan 0.000 0.428 285 L N 0.746 121.905 121.223 -0.107 0.000 2.083 285 L HA -0.099 4.794 4.340 0.921 0.000 0.209 285 L C 2.585 179.439 176.870 -0.026 0.000 1.083 285 L CA 1.145 55.953 54.840 -0.053 0.000 0.752 285 L CB -0.601 41.400 42.059 -0.096 0.000 0.899 285 L HN 0.264 nan 8.230 nan 0.000 0.433 286 N N 0.023 118.699 118.700 -0.040 0.000 2.104 286 N HA -0.186 5.106 4.740 0.921 0.000 0.190 286 N C 1.761 177.265 175.510 -0.009 0.000 1.024 286 N CA 1.532 54.565 53.050 -0.028 0.000 0.853 286 N CB -0.052 38.414 38.487 -0.035 0.000 1.008 286 N HN 0.265 nan 8.380 nan 0.000 0.424 287 V N -1.524 118.396 119.914 0.009 0.000 3.078 287 V HA -0.035 4.637 4.120 0.921 0.000 0.265 287 V C 1.429 177.549 176.094 0.044 0.000 1.122 287 V CA 1.226 63.547 62.300 0.034 0.000 1.141 287 V CB -0.649 31.205 31.823 0.052 0.000 0.735 287 V HN 0.305 nan 8.190 nan 0.000 0.498 288 M N 0.756 120.376 119.600 0.032 0.000 2.502 288 M HA 0.433 5.465 4.480 0.921 0.000 0.243 288 M C 0.479 176.795 176.300 0.027 0.000 1.130 288 M CA 0.638 55.961 55.300 0.038 0.000 1.055 288 M CB 0.137 32.760 32.600 0.039 0.000 1.457 288 M HN 0.625 nan 8.290 nan 0.000 0.488 289 I N -3.109 117.463 120.570 0.004 0.000 3.074 289 I HA 0.504 5.227 4.170 0.921 0.000 0.310 289 I C -0.667 175.411 176.117 -0.064 0.000 1.153 289 I CA -1.338 59.950 61.300 -0.019 0.000 0.993 289 I CB 1.768 39.751 38.000 -0.027 0.000 1.237 289 I HN -0.131 nan 8.210 nan 0.000 0.443 290 R N 2.315 122.762 120.500 -0.089 0.000 2.316 290 R HA 0.610 5.503 4.340 0.921 0.000 0.314 290 R C -0.119 175.863 176.300 -0.529 0.000 1.069 290 R CA 0.131 56.117 56.100 -0.190 0.000 0.959 290 R CB 0.701 30.965 30.300 -0.061 0.000 0.987 290 R HN 1.095 nan 8.270 nan 0.000 0.446 291 G N 2.642 111.029 108.800 -0.688 0.000 2.931 291 G HA2 -0.115 4.398 3.960 0.921 0.000 0.675 291 G HA3 -0.115 4.398 3.960 0.921 0.000 0.675 291 G C -0.661 174.039 174.900 -0.332 0.000 1.339 291 G CA -0.925 43.620 45.100 -0.926 0.000 0.866 291 G HN 0.552 nan 8.290 nan 0.000 0.616 292 D N 0.534 120.813 120.400 -0.202 0.000 2.323 292 D HA 0.076 5.269 4.640 0.921 0.000 0.209 292 D C 2.228 178.520 176.300 -0.015 0.000 0.973 292 D CA 1.221 55.183 54.000 -0.064 0.000 0.874 292 D CB 0.433 41.235 40.800 0.002 0.000 0.930 292 D HN 0.593 nan 8.370 nan 0.000 0.521 293 Q N -0.483 119.326 119.800 0.015 0.000 2.322 293 Q HA 0.080 4.972 4.340 0.921 0.000 0.250 293 Q C 1.349 177.455 176.000 0.177 0.000 0.853 293 Q CA -0.027 55.861 55.803 0.142 0.000 0.951 293 Q CB 0.733 29.658 28.738 0.312 0.000 1.114 293 Q HN 0.179 nan 8.270 nan 0.000 0.523 294 E N 1.784 122.065 120.200 0.135 0.000 2.153 294 E HA -0.139 4.764 4.350 0.921 0.000 0.194 294 E C 0.833 177.496 176.600 0.106 0.000 0.988 294 E CA 1.056 57.564 56.400 0.180 0.000 0.811 294 E CB -0.114 29.664 29.700 0.130 0.000 0.746 294 E HN 0.376 nan 8.360 nan 0.000 0.466 295 N N 0.537 119.267 118.700 0.049 0.000 2.416 295 N HA 0.056 5.348 4.740 0.921 0.000 0.267 295 N C -0.274 175.237 175.510 0.002 0.000 1.294 295 N CA -0.177 52.889 53.050 0.026 0.000 0.891 295 N CB -0.415 38.081 38.487 0.015 0.000 1.238 295 N HN -0.016 nan 8.380 nan 0.000 0.508 296 L N 1.740 122.971 121.223 0.012 0.000 2.534 296 L HA 0.206 5.099 4.340 0.921 0.000 0.271 296 L C -1.874 174.982 176.870 -0.023 0.000 1.178 296 L CA -1.050 53.783 54.840 -0.012 0.000 0.907 296 L CB 0.238 42.300 42.059 0.006 0.000 1.164 296 L HN 0.091 nan 8.230 nan 0.000 0.482 297 P HA 0.207 nan 4.420 nan 0.000 0.286 297 P C -0.388 176.884 177.300 -0.047 0.000 1.261 297 P CA -0.616 62.454 63.100 -0.050 0.000 0.821 297 P CB 1.194 32.843 31.700 -0.085 0.000 1.013 298 T N -1.117 113.417 114.554 -0.032 0.000 2.748 298 T HA 0.069 4.971 4.350 0.921 0.000 0.304 298 T C 1.333 176.026 174.700 -0.012 0.000 1.041 298 T CA 0.133 62.217 62.100 -0.026 0.000 1.033 298 T CB -0.718 68.141 68.868 -0.014 0.000 0.995 298 T HN 0.336 nan 8.240 nan 0.000 0.536 299 T N 0.489 115.049 114.554 0.010 0.000 2.759 299 T HA -0.083 4.820 4.350 0.921 0.000 0.269 299 T C 1.912 176.680 174.700 0.113 0.000 1.042 299 T CA 1.282 63.437 62.100 0.092 0.000 1.140 299 T CB -0.325 68.609 68.868 0.110 0.000 0.864 299 T HN 0.516 nan 8.240 nan 0.000 0.455 300 K N 1.286 121.728 120.400 0.070 0.000 2.057 300 K HA -0.078 4.794 4.320 0.921 0.000 0.207 300 K C 1.956 178.572 176.600 0.028 0.000 1.049 300 K CA 1.192 57.512 56.287 0.056 0.000 0.931 300 K CB -0.574 31.948 32.500 0.037 0.000 0.714 300 K HN 0.250 nan 8.250 nan 0.000 0.440 301 D N -0.022 120.383 120.400 0.008 0.000 2.117 301 D HA -0.107 5.086 4.640 0.921 0.000 0.197 301 D C 1.914 178.204 176.300 -0.016 0.000 0.987 301 D CA 0.955 54.955 54.000 -0.001 0.000 0.829 301 D CB -0.134 40.660 40.800 -0.010 0.000 0.961 301 D HN 0.200 nan 8.370 nan 0.000 0.460 302 I N 1.142 121.665 120.570 -0.079 0.000 2.208 302 I HA -0.269 4.454 4.170 0.921 0.000 0.245 302 I C 2.171 178.175 176.117 -0.188 0.000 1.097 302 I CA 1.288 62.464 61.300 -0.207 0.000 1.363 302 I CB -0.272 37.540 38.000 -0.314 0.000 1.051 302 I HN 0.019 nan 8.210 nan 0.000 0.413 303 E N 0.171 120.300 120.200 -0.118 0.000 2.106 303 E HA -0.153 4.749 4.350 0.921 0.000 0.192 303 E C 2.136 178.739 176.600 0.004 0.000 0.984 303 E CA 1.667 58.035 56.400 -0.053 0.000 0.806 303 E CB -0.139 29.601 29.700 0.066 0.000 0.750 303 E HN 0.470 nan 8.360 nan 0.000 0.458 304 T N 1.281 115.848 114.554 0.020 0.000 2.652 304 T HA -0.195 4.708 4.350 0.921 0.000 0.267 304 T C 1.508 176.225 174.700 0.029 0.000 1.039 304 T CA 1.239 63.352 62.100 0.021 0.000 1.153 304 T CB -0.463 68.417 68.868 0.021 0.000 0.863 304 T HN 0.164 nan 8.240 nan 0.000 0.428 305 F N 1.871 121.748 119.950 -0.123 0.000 2.065 305 F HA -0.132 4.946 4.527 0.919 0.000 0.298 305 F C 1.986 177.688 175.800 -0.164 0.000 1.112 305 F CA 1.310 59.213 58.000 -0.162 0.000 1.212 305 F CB -0.651 38.220 39.000 -0.214 0.000 0.975 305 F HN 0.053 nan 8.300 nan 0.000 0.476 306 L N -0.212 121.135 121.223 0.206 0.000 2.046 306 L HA -0.224 4.669 4.340 0.921 0.000 0.208 306 L C 2.723 179.603 176.870 0.016 0.000 1.077 306 L CA 1.491 56.398 54.840 0.111 0.000 0.747 306 L CB -0.694 41.386 42.059 0.034 0.000 0.896 306 L HN 0.078 nan 8.230 nan 0.000 0.432 307 R N -0.149 120.350 120.500 -0.001 0.000 2.091 307 R HA -0.148 4.744 4.340 0.921 0.000 0.238 307 R C 1.709 177.980 176.300 -0.049 0.000 1.136 307 R CA 1.270 57.362 56.100 -0.013 0.000 0.959 307 R CB 0.010 30.306 30.300 -0.008 0.000 0.856 307 R HN 0.366 nan 8.270 nan 0.000 0.437 308 E N -0.872 119.265 120.200 -0.106 0.000 2.481 308 E HA 0.059 4.961 4.350 0.921 0.000 0.198 308 E C 0.091 176.563 176.600 -0.213 0.000 1.027 308 E CA 0.116 56.430 56.400 -0.143 0.000 0.900 308 E CB 0.720 30.325 29.700 -0.158 0.000 0.993 308 E HN 0.118 nan 8.360 nan 0.000 0.482 309 M N 0.000 119.453 119.600 -0.245 0.000 2.572 309 M HA 0.000 5.032 4.480 0.921 0.000 0.227 309 M CA 0.000 55.104 55.300 -0.326 0.000 0.988 309 M CB 0.000 32.030 32.600 -0.950 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411