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_D 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 0.000 177.624 177.584 0.066 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 3 K N 0.753 121.125 120.400 -0.046 0.000 2.323 3 K HA 0.668 4.989 4.320 0.003 0.000 0.259 3 K C -1.447 175.000 176.600 -0.256 0.000 0.947 3 K CA -0.601 55.650 56.287 -0.060 0.000 0.819 3 K CB 1.376 33.831 32.500 -0.074 0.000 1.109 3 K HN 0.763 nan 8.250 nan 0.000 0.429 4 L N 5.746 126.714 121.223 -0.426 0.000 2.322 4 L HA 0.566 4.908 4.340 0.003 0.000 0.279 4 L C -1.302 175.348 176.870 -0.366 0.000 1.036 4 L CA -0.230 54.215 54.840 -0.659 0.000 0.807 4 L CB 1.167 42.340 42.059 -1.476 0.000 1.226 4 L HN 0.645 nan 8.230 nan 0.000 0.433 5 I N 3.936 124.329 120.570 -0.294 0.000 2.418 5 I HA 0.394 4.565 4.170 0.003 0.000 0.287 5 I C -0.177 175.879 176.117 -0.102 0.000 1.008 5 I CA -0.414 60.765 61.300 -0.203 0.000 1.104 5 I CB 2.012 39.806 38.000 -0.344 0.000 1.264 5 I HN 0.733 nan 8.210 nan 0.000 0.438 6 T N 4.248 118.778 114.554 -0.041 0.000 2.945 6 T HA 0.839 5.190 4.350 0.003 0.000 0.286 6 T C -0.683 174.015 174.700 -0.003 0.000 1.025 6 T CA -0.749 61.358 62.100 0.012 0.000 1.039 6 T CB 1.801 70.700 68.868 0.053 0.000 1.068 6 T HN 0.261 nan 8.240 nan 0.000 0.497 7 L N 1.185 122.383 121.223 -0.041 0.000 2.409 7 L HA 0.847 5.189 4.340 0.003 0.000 0.272 7 L C 0.510 177.326 176.870 -0.090 0.000 0.980 7 L CA 0.019 54.820 54.840 -0.065 0.000 0.826 7 L CB 1.935 43.928 42.059 -0.110 0.000 1.268 7 L HN 1.332 nan 8.230 nan 0.000 0.407 8 G N 1.611 110.370 108.800 -0.069 0.000 2.327 8 G HA2 0.262 4.224 3.960 0.003 0.000 0.291 8 G HA3 0.262 4.224 3.960 0.003 0.000 0.291 8 G C -1.930 172.932 174.900 -0.063 0.000 1.290 8 G CA -0.751 44.297 45.100 -0.086 0.000 0.857 8 G HN 0.510 nan 8.290 nan 0.000 0.520 9 E N -0.091 120.061 120.200 -0.080 0.000 2.134 9 E HA 0.557 4.909 4.350 0.003 0.000 0.278 9 E C -0.132 176.446 176.600 -0.036 0.000 0.959 9 E CA -0.669 55.692 56.400 -0.065 0.000 0.783 9 E CB 0.777 30.417 29.700 -0.100 0.000 1.095 9 E HN 0.393 nan 8.360 nan 0.000 0.399 10 I N 5.447 126.014 120.570 -0.005 0.000 2.441 10 I HA 0.182 4.353 4.170 0.003 0.000 0.287 10 I C -0.163 175.970 176.117 0.025 0.000 1.049 10 I CA -0.237 61.074 61.300 0.020 0.000 1.381 10 I CB 0.542 38.563 38.000 0.035 0.000 1.409 10 I HN 0.427 nan 8.210 nan 0.000 0.523 11 L N 6.258 127.512 121.223 0.051 0.000 2.354 11 L HA 0.523 4.865 4.340 0.003 0.000 0.269 11 L C -0.565 176.328 176.870 0.039 0.000 1.005 11 L CA -1.042 53.860 54.840 0.104 0.000 0.819 11 L CB 2.142 44.334 42.059 0.222 0.000 1.311 11 L HN 0.356 nan 8.230 nan 0.000 0.423 12 I N 2.086 122.598 120.570 -0.097 0.000 2.371 12 I HA 0.193 4.365 4.170 0.003 0.000 0.290 12 I C 0.315 176.033 176.117 -0.665 0.000 1.028 12 I CA 0.023 61.055 61.300 -0.448 0.000 1.345 12 I CB 1.145 38.699 38.000 -0.744 0.000 1.407 12 I HN 0.683 nan 8.210 nan 0.000 0.501 13 E N 6.480 126.143 120.200 -0.894 0.000 2.175 13 E HA 0.386 4.738 4.350 0.003 0.000 0.278 13 E C -1.685 174.122 176.600 -1.321 0.000 0.969 13 E CA -0.469 55.169 56.400 -1.269 0.000 0.796 13 E CB 1.008 30.116 29.700 -0.986 0.000 1.104 13 E HN 0.326 nan 8.360 nan 0.000 0.395 14 F N 3.561 123.009 119.950 -0.837 0.000 2.325 14 F HA 0.288 4.819 4.527 0.008 0.000 0.369 14 F C 0.218 175.966 175.800 -0.088 0.000 1.095 14 F CA -0.754 56.944 58.000 -0.503 0.000 1.082 14 F CB 1.040 39.527 39.000 -0.855 0.000 1.289 14 F HN 0.449 nan 8.300 nan 0.000 0.462 15 N N 2.034 120.794 118.700 0.100 0.000 2.426 15 N HA 0.549 5.291 4.740 0.003 0.000 0.257 15 N C -0.295 175.308 175.510 0.155 0.000 1.002 15 N CA -0.430 52.694 53.050 0.125 0.000 0.942 15 N CB 0.814 39.367 38.487 0.109 0.000 1.112 15 N HN 0.697 nan 8.380 nan 0.000 0.499 16 A N 3.776 126.663 122.820 0.111 0.000 2.566 16 A HA -0.016 4.305 4.320 0.003 0.000 0.245 16 A C 1.252 178.733 177.584 -0.172 0.000 1.056 16 A CA 0.147 52.044 52.037 -0.234 0.000 0.757 16 A CB -0.049 18.865 19.000 -0.144 0.000 0.979 16 A HN 0.912 nan 8.150 nan 0.000 0.508 17 L N 1.905 122.990 121.223 -0.229 0.000 2.395 17 L HA -0.014 4.328 4.340 0.003 0.000 0.218 17 L C 0.860 177.690 176.870 -0.067 0.000 1.130 17 L CA 1.063 55.849 54.840 -0.090 0.000 0.826 17 L CB -0.195 41.835 42.059 -0.048 0.000 0.941 17 L HN 0.867 nan 8.230 nan 0.000 0.451 18 S N -1.404 114.240 115.700 -0.095 0.000 2.568 18 S HA 0.597 5.069 4.470 0.003 0.000 0.293 18 S C -2.656 171.922 174.600 -0.036 0.000 1.089 18 S CA -1.567 56.609 58.200 -0.040 0.000 0.945 18 S CB 1.711 64.896 63.200 -0.024 0.000 1.077 18 S HN -0.173 nan 8.310 nan 0.000 0.485 19 P HA 0.558 nan 4.420 nan 0.000 0.272 19 P C 0.518 177.844 177.300 0.042 0.000 1.240 19 P CA 0.451 63.587 63.100 0.061 0.000 0.791 19 P CB 0.059 31.887 31.700 0.214 0.000 0.978 20 G N 0.019 108.855 108.800 0.060 0.000 2.423 20 G HA2 0.014 3.976 3.960 0.003 0.000 0.684 20 G HA3 0.014 3.976 3.960 0.003 0.000 0.684 20 G C -3.286 171.500 174.900 -0.191 0.000 1.309 20 G CA -0.931 44.108 45.100 -0.103 0.000 0.950 20 G HN 0.522 nan 8.290 nan 0.000 0.587 21 P HA 0.295 nan 4.420 nan 0.000 0.271 21 P C 1.008 178.228 177.300 -0.133 0.000 1.216 21 P CA -0.382 62.535 63.100 -0.304 0.000 0.776 21 P CB 0.972 32.407 31.700 -0.441 0.000 0.881 22 L N 3.290 124.490 121.223 -0.039 0.000 2.261 22 L HA -0.150 4.191 4.340 0.003 0.000 0.216 22 L C 2.660 179.505 176.870 -0.042 0.000 1.114 22 L CA 1.691 56.551 54.840 0.033 0.000 0.777 22 L CB -1.380 40.734 42.059 0.091 0.000 0.910 22 L HN 0.492 nan 8.230 nan 0.000 0.440 23 R N -1.417 118.971 120.500 -0.186 0.000 2.241 23 R HA -0.137 4.204 4.340 0.003 0.000 0.224 23 R C 0.779 176.826 176.300 -0.422 0.000 1.101 23 R CA 1.660 57.563 56.100 -0.328 0.000 0.995 23 R CB -0.574 29.456 30.300 -0.450 0.000 0.870 23 R HN 0.449 nan 8.270 nan 0.000 0.463 24 H N -0.398 118.636 119.070 -0.060 0.000 2.581 24 H HA 0.330 4.887 4.556 0.002 0.000 0.275 24 H C -0.923 174.368 175.328 -0.061 0.000 1.126 24 H CA -0.663 55.349 56.048 -0.061 0.000 1.097 24 H CB 1.316 31.030 29.762 -0.081 0.000 1.626 24 H HN -0.102 nan 8.280 nan 0.000 0.565 25 V N 0.876 120.797 119.914 0.012 0.000 2.394 25 V HA 0.107 4.229 4.120 0.003 0.000 0.282 25 V C 0.614 176.659 176.094 -0.082 0.000 1.031 25 V CA 0.012 62.261 62.300 -0.084 0.000 0.881 25 V CB 1.831 33.520 31.823 -0.224 0.000 0.982 25 V HN 0.335 nan 8.190 nan 0.000 0.451 26 S N 2.924 118.559 115.700 -0.108 0.000 2.511 26 S HA 0.305 4.777 4.470 0.003 0.000 0.214 26 S C -0.259 174.022 174.600 -0.532 0.000 0.997 26 S CA 0.271 58.334 58.200 -0.229 0.000 0.908 26 S CB 0.100 63.157 63.200 -0.238 0.000 0.803 26 S HN 0.672 nan 8.310 nan 0.000 0.504 27 Y N -0.029 120.154 120.300 -0.195 0.000 2.425 27 Y HA 0.594 5.145 4.550 0.002 0.000 0.344 27 Y C -0.920 174.734 175.900 -0.411 0.000 0.969 27 Y CA -1.233 56.795 58.100 -0.119 0.000 1.052 27 Y CB 1.191 39.606 38.460 -0.075 0.000 1.215 27 Y HN -0.053 nan 8.280 nan 0.000 0.451 28 F N 0.913 120.975 119.950 0.186 0.000 2.556 28 F HA 0.383 4.912 4.527 0.002 0.000 0.314 28 F C -0.295 175.582 175.800 0.128 0.000 1.106 28 F CA -1.127 56.971 58.000 0.164 0.000 0.911 28 F CB 2.122 41.255 39.000 0.222 0.000 1.190 28 F HN 0.369 nan 8.300 nan 0.000 0.448 29 E N 3.445 123.751 120.200 0.176 0.000 2.133 29 E HA 0.222 4.574 4.350 0.003 0.000 0.274 29 E C -0.892 175.523 176.600 -0.307 0.000 0.930 29 E CA -0.784 55.587 56.400 -0.048 0.000 0.770 29 E CB 1.160 30.820 29.700 -0.067 0.000 1.104 29 E HN 0.549 nan 8.360 nan 0.000 0.403 30 K N 4.179 124.329 120.400 -0.417 0.000 2.322 30 K HA 0.147 4.468 4.320 0.003 0.000 0.283 30 K C -0.963 175.046 176.600 -0.984 0.000 1.042 30 K CA -0.196 55.662 56.287 -0.714 0.000 0.958 30 K CB 0.472 32.677 32.500 -0.491 0.000 0.984 30 K HN 0.566 nan 8.250 nan 0.000 0.473 31 H N 1.282 119.990 119.070 -0.604 0.000 2.928 31 H HA 0.277 4.842 4.556 0.015 0.000 0.371 31 H C -0.912 174.040 175.328 -0.626 0.000 1.186 31 H CA -0.779 54.922 56.048 -0.578 0.000 1.134 31 H CB 1.818 31.315 29.762 -0.441 0.000 1.824 31 H HN 0.221 nan 8.280 nan 0.000 0.554 32 V N 1.227 120.792 119.914 -0.581 0.000 2.407 32 V HA 0.621 4.743 4.120 0.003 0.000 0.278 32 V C 0.431 176.369 176.094 -0.261 0.000 1.037 32 V CA -0.035 61.980 62.300 -0.475 0.000 0.900 32 V CB 0.619 32.037 31.823 -0.675 0.000 0.983 32 V HN 0.997 nan 8.190 nan 0.000 0.459 33 A N 3.482 126.260 122.820 -0.071 0.000 4.834 33 A HA 1.016 5.338 4.320 0.003 0.000 0.203 33 A C 0.225 177.865 177.584 0.093 0.000 0.816 33 A CA -0.229 51.843 52.037 0.059 0.000 0.730 33 A CB 0.656 19.755 19.000 0.165 0.000 1.852 33 A HN 2.268 nan 8.150 nan 0.000 0.922 34 G N -1.179 107.677 108.800 0.094 0.000 2.895 34 G HA2 0.235 4.196 3.960 0.003 0.000 0.686 34 G HA3 0.235 4.196 3.960 0.003 0.000 0.686 34 G C 0.566 175.491 174.900 0.041 0.000 1.108 34 G CA 0.655 45.761 45.100 0.011 0.000 0.761 34 G HN 1.899 nan 8.290 nan 0.000 0.611 35 S N 0.728 116.440 115.700 0.020 0.000 2.359 35 S HA -0.142 4.329 4.470 0.003 0.000 0.224 35 S C 2.161 176.882 174.600 0.201 0.000 1.035 35 S CA 2.516 60.780 58.200 0.107 0.000 1.018 35 S CB -0.149 63.086 63.200 0.057 0.000 0.876 35 S HN 0.739 nan 8.310 nan 0.000 0.448 36 E N 0.984 121.245 120.200 0.102 0.000 2.150 36 E HA 0.123 4.474 4.350 0.003 0.000 0.193 36 E C 2.227 178.915 176.600 0.146 0.000 0.985 36 E CA 1.028 57.493 56.400 0.109 0.000 0.814 36 E CB -0.494 29.226 29.700 0.034 0.000 0.752 36 E HN 0.563 nan 8.360 nan 0.000 0.466 37 A N 1.256 124.150 122.820 0.123 0.000 1.898 37 A HA -0.199 4.122 4.320 0.003 0.000 0.216 37 A C 1.799 179.481 177.584 0.164 0.000 1.181 37 A CA 1.554 53.673 52.037 0.137 0.000 0.620 37 A CB -0.473 18.601 19.000 0.124 0.000 0.819 37 A HN 0.162 nan 8.150 nan 0.000 0.442 38 N N -0.953 117.843 118.700 0.160 0.000 2.084 38 N HA -0.168 4.573 4.740 0.003 0.000 0.190 38 N C 1.559 177.140 175.510 0.119 0.000 1.030 38 N CA 1.640 54.769 53.050 0.131 0.000 0.849 38 N CB -0.728 37.816 38.487 0.095 0.000 1.012 38 N HN 0.598 nan 8.380 nan 0.000 0.423 39 Y N 1.332 121.642 120.300 0.016 0.000 2.114 39 Y HA -0.242 4.316 4.550 0.012 0.000 0.282 39 Y C 2.763 178.675 175.900 0.021 0.000 1.165 39 Y CA 0.950 59.033 58.100 -0.028 0.000 1.148 39 Y CB -0.703 37.664 38.460 -0.155 0.000 0.972 39 Y HN 0.095 nan 8.280 nan 0.000 0.504 40 C N -1.294 118.121 119.300 0.193 0.000 2.413 40 C HA -0.179 4.283 4.460 0.003 0.000 0.276 40 C C 2.790 177.879 174.990 0.164 0.000 1.236 40 C CA 1.214 60.320 59.018 0.147 0.000 1.735 40 C CB -1.183 26.628 27.740 0.118 0.000 2.031 40 C HN 0.374 nan 8.230 nan 0.000 0.474 41 V N 1.032 121.026 119.914 0.133 0.000 2.379 41 V HA -0.130 3.992 4.120 0.003 0.000 0.245 41 V C 2.667 178.802 176.094 0.069 0.000 1.044 41 V CA 2.014 64.373 62.300 0.098 0.000 1.036 41 V CB -1.243 30.650 31.823 0.117 0.000 0.664 41 V HN 0.586 nan 8.190 nan 0.000 0.453 42 A N -0.571 122.279 122.820 0.050 0.000 1.933 42 A HA -0.236 4.086 4.320 0.003 0.000 0.218 42 A C 2.101 179.695 177.584 0.017 0.000 1.175 42 A CA 1.896 53.928 52.037 -0.007 0.000 0.628 42 A CB -0.699 18.250 19.000 -0.085 0.000 0.814 42 A HN 0.494 nan 8.150 nan 0.000 0.444 43 F N -0.280 119.637 119.950 -0.055 0.000 2.102 43 F HA -0.118 4.410 4.527 0.002 0.000 0.298 43 F C 1.931 177.708 175.800 -0.039 0.000 1.105 43 F CA 1.717 59.691 58.000 -0.044 0.000 1.239 43 F CB -0.187 38.802 39.000 -0.019 0.000 0.991 43 F HN 0.218 nan 8.300 nan 0.000 0.474 44 I N 0.393 121.043 120.570 0.134 0.000 2.361 44 I HA -0.265 3.907 4.170 0.003 0.000 0.251 44 I C 2.105 178.197 176.117 -0.042 0.000 1.133 44 I CA 1.280 62.606 61.300 0.043 0.000 1.413 44 I CB -0.389 37.649 38.000 0.064 0.000 1.073 44 I HN -0.070 nan 8.210 nan 0.000 0.424 45 K N 0.240 120.611 120.400 -0.050 0.000 2.280 45 K HA -0.113 4.209 4.320 0.003 0.000 0.202 45 K C 1.416 177.955 176.600 -0.103 0.000 1.047 45 K CA 0.854 57.101 56.287 -0.066 0.000 0.942 45 K CB -0.186 32.281 32.500 -0.055 0.000 0.739 45 K HN 0.446 nan 8.250 nan 0.000 0.457 46 Q N -0.582 119.115 119.800 -0.172 0.000 2.246 46 Q HA 0.150 4.492 4.340 0.003 0.000 0.202 46 Q C 0.666 176.541 176.000 -0.208 0.000 0.883 46 Q CA 0.343 56.014 55.803 -0.219 0.000 0.952 46 Q CB 0.581 29.117 28.738 -0.338 0.000 1.078 46 Q HN 0.417 nan 8.270 nan 0.000 0.493 47 G N 1.167 109.873 108.800 -0.156 0.000 2.142 47 G HA2 -0.190 3.771 3.960 0.003 0.000 0.225 47 G HA3 -0.190 3.771 3.960 0.003 0.000 0.225 47 G C -0.091 174.743 174.900 -0.110 0.000 1.015 47 G CA -0.181 44.856 45.100 -0.104 0.000 0.716 47 G HN 0.254 nan 8.290 nan 0.000 0.508 48 N N 0.134 118.739 118.700 -0.158 0.000 2.525 48 N HA 0.579 5.320 4.740 0.003 0.000 0.288 48 N C 0.080 175.650 175.510 0.100 0.000 1.242 48 N CA -0.296 52.710 53.050 -0.074 0.000 0.905 48 N CB 1.204 39.508 38.487 -0.306 0.000 1.258 48 N HN 0.598 nan 8.380 nan 0.000 0.551 49 E N -0.530 119.781 120.200 0.185 0.000 2.227 49 E HA 0.708 5.060 4.350 0.003 0.000 0.268 49 E C -0.462 176.269 176.600 0.217 0.000 0.990 49 E CA -0.864 55.639 56.400 0.172 0.000 0.856 49 E CB 1.199 30.961 29.700 0.104 0.000 1.159 49 E HN 0.679 nan 8.360 nan 0.000 0.401 50 C N -0.923 118.462 119.300 0.143 0.000 3.312 50 C HA 0.962 5.423 4.460 0.003 0.000 0.332 50 C C -0.056 174.994 174.990 0.100 0.000 1.340 50 C CA -0.340 58.711 59.018 0.055 0.000 1.265 50 C CB 0.786 28.533 27.740 0.013 0.000 1.563 50 C HN 1.001 nan 8.230 nan 0.000 0.471 51 G N -0.058 108.804 108.800 0.105 0.000 2.672 51 G HA2 0.762 4.723 3.960 0.003 0.000 0.292 51 G HA3 0.762 4.723 3.960 0.003 0.000 0.292 51 G C -2.035 172.957 174.900 0.153 0.000 1.375 51 G CA -0.658 44.562 45.100 0.201 0.000 0.890 51 G HN 1.290 nan 8.290 nan 0.000 0.476 52 I N 0.482 121.150 120.570 0.163 0.000 2.465 52 I HA 0.535 4.707 4.170 0.003 0.000 0.291 52 I C -0.735 175.465 176.117 0.139 0.000 1.014 52 I CA -1.340 60.032 61.300 0.119 0.000 1.093 52 I CB 1.615 39.668 38.000 0.088 0.000 1.267 52 I HN 0.316 nan 8.210 nan 0.000 0.431 53 I N 8.129 128.765 120.570 0.110 0.000 2.291 53 I HA 0.592 4.764 4.170 0.003 0.000 0.290 53 I C 0.023 176.165 176.117 0.042 0.000 1.050 53 I CA -0.016 61.340 61.300 0.095 0.000 1.245 53 I CB 0.713 38.762 38.000 0.082 0.000 1.405 53 I HN 0.633 nan 8.210 nan 0.000 0.478 54 A N 6.828 129.671 122.820 0.038 0.000 2.606 54 A HA 0.748 5.069 4.320 0.003 0.000 0.293 54 A C -1.183 176.403 177.584 0.004 0.000 1.082 54 A CA -0.873 51.171 52.037 0.012 0.000 0.685 54 A CB 1.931 20.940 19.000 0.015 0.000 1.284 54 A HN 0.673 nan 8.150 nan 0.000 0.408 55 K N 0.160 120.554 120.400 -0.010 0.000 2.316 55 K HA 0.806 5.128 4.320 0.003 0.000 0.251 55 K C -0.596 175.988 176.600 -0.027 0.000 0.934 55 K CA -0.618 55.658 56.287 -0.019 0.000 0.802 55 K CB 2.078 34.567 32.500 -0.019 0.000 1.171 55 K HN 1.240 nan 8.250 nan 0.000 0.426 56 V N -0.906 118.979 119.914 -0.048 0.000 3.019 56 V HA 0.769 4.891 4.120 0.003 0.000 0.317 56 V C 0.380 176.428 176.094 -0.077 0.000 1.094 56 V CA -0.654 61.613 62.300 -0.056 0.000 1.000 56 V CB 1.342 33.118 31.823 -0.077 0.000 1.060 56 V HN 0.921 nan 8.190 nan 0.000 0.443 57 G N 0.093 108.861 108.800 -0.054 0.000 2.606 57 G HA2 0.297 4.258 3.960 0.003 0.000 0.252 57 G HA3 0.297 4.258 3.960 0.003 0.000 0.252 57 G C -0.367 174.460 174.900 -0.122 0.000 1.206 57 G CA -0.008 45.062 45.100 -0.050 0.000 0.861 57 G HN 0.989 nan 8.290 nan 0.000 0.561 58 D N 0.384 120.749 120.400 -0.058 0.000 2.608 58 D HA 0.292 4.934 4.640 0.003 0.000 0.224 58 D C -0.390 175.968 176.300 0.096 0.000 1.123 58 D CA -0.418 53.585 54.000 0.004 0.000 1.030 58 D CB -0.312 40.529 40.800 0.069 0.000 1.093 58 D HN 0.419 nan 8.370 nan 0.000 0.497 59 D N -0.886 119.558 120.400 0.072 0.000 2.615 59 D HA 0.161 4.802 4.640 0.003 0.000 0.267 59 D C 0.891 177.288 176.300 0.163 0.000 1.236 59 D CA -0.633 53.416 54.000 0.082 0.000 0.839 59 D CB 0.671 41.453 40.800 -0.031 0.000 1.380 59 D HN -0.238 nan 8.370 nan 0.000 0.433 60 E N 0.109 120.332 120.200 0.038 0.000 2.097 60 E HA -0.122 4.229 4.350 0.003 0.000 0.196 60 E C 1.683 178.403 176.600 0.199 0.000 1.000 60 E CA 1.311 57.759 56.400 0.080 0.000 0.804 60 E CB -0.309 29.335 29.700 -0.092 0.000 0.740 60 E HN 0.581 nan 8.360 nan 0.000 0.454 61 F N 0.232 120.234 119.950 0.087 0.000 2.234 61 F HA -0.077 4.453 4.527 0.006 0.000 0.299 61 F C 2.476 178.283 175.800 0.012 0.000 1.087 61 F CA 0.355 58.385 58.000 0.049 0.000 1.340 61 F CB -0.228 38.805 39.000 0.054 0.000 1.031 61 F HN 0.130 nan 8.300 nan 0.000 0.500 62 G N -0.589 108.293 108.800 0.136 0.000 2.402 62 G HA2 -0.249 3.713 3.960 0.003 0.000 0.216 62 G HA3 -0.249 3.713 3.960 0.003 0.000 0.216 62 G C 1.188 176.007 174.900 -0.134 0.000 1.162 62 G CA 0.533 45.590 45.100 -0.072 0.000 0.777 62 G HN 0.328 nan 8.290 nan 0.000 0.539 63 Y N 0.385 120.740 120.300 0.091 0.000 2.314 63 Y HA -0.026 4.525 4.550 0.002 0.000 0.293 63 Y C 2.629 178.591 175.900 0.104 0.000 1.129 63 Y CA 1.020 59.167 58.100 0.079 0.000 1.201 63 Y CB -0.319 38.173 38.460 0.054 0.000 0.999 63 Y HN 0.251 nan 8.280 nan 0.000 0.541 64 N N 0.287 119.140 118.700 0.255 0.000 2.061 64 N HA -0.270 4.472 4.740 0.003 0.000 0.193 64 N C 2.049 177.674 175.510 0.191 0.000 1.030 64 N CA 1.175 54.351 53.050 0.209 0.000 0.856 64 N CB -0.196 38.414 38.487 0.205 0.000 1.023 64 N HN 0.340 nan 8.380 nan 0.000 0.424 65 A N 0.888 123.793 122.820 0.141 0.000 1.902 65 A HA -0.093 4.228 4.320 0.003 0.000 0.217 65 A C 2.143 179.829 177.584 0.169 0.000 1.181 65 A CA 0.995 53.111 52.037 0.133 0.000 0.623 65 A CB -0.614 18.428 19.000 0.070 0.000 0.818 65 A HN 0.380 nan 8.150 nan 0.000 0.443 66 I N -0.427 120.220 120.570 0.127 0.000 2.142 66 I HA -0.268 3.903 4.170 0.003 0.000 0.240 66 I C 2.544 178.746 176.117 0.142 0.000 1.078 66 I CA 1.707 63.077 61.300 0.117 0.000 1.343 66 I CB -0.498 37.559 38.000 0.096 0.000 1.046 66 I HN 0.421 nan 8.210 nan 0.000 0.405 67 E N 0.132 120.436 120.200 0.173 0.000 2.051 67 E HA -0.268 4.083 4.350 0.003 0.000 0.192 67 E C 1.981 178.671 176.600 0.151 0.000 0.991 67 E CA 1.498 57.987 56.400 0.149 0.000 0.799 67 E CB -0.330 29.468 29.700 0.164 0.000 0.748 67 E HN 0.618 nan 8.360 nan 0.000 0.449 68 W N 1.664 122.991 121.300 0.046 0.000 2.335 68 W HA -0.195 4.454 4.660 -0.018 0.000 0.311 68 W C 1.698 178.238 176.519 0.035 0.000 1.213 68 W CA 1.259 58.626 57.345 0.036 0.000 1.274 68 W CB -0.268 29.211 29.460 0.031 0.000 1.148 68 W HN 0.071 nan 8.180 nan 0.000 0.498 69 L N 0.248 121.571 121.223 0.167 0.000 2.109 69 L HA -0.152 4.189 4.340 0.003 0.000 0.207 69 L C 2.881 179.740 176.870 -0.019 0.000 1.086 69 L CA 1.235 56.119 54.840 0.073 0.000 0.760 69 L CB -0.907 41.248 42.059 0.160 0.000 0.910 69 L HN -0.080 nan 8.230 nan 0.000 0.437 70 R N 0.492 120.994 120.500 0.004 0.000 2.081 70 R HA -0.142 4.200 4.340 0.003 0.000 0.235 70 R C 2.191 178.451 176.300 -0.068 0.000 1.131 70 R CA 1.533 57.625 56.100 -0.013 0.000 0.960 70 R CB -0.443 29.864 30.300 0.012 0.000 0.856 70 R HN 0.371 nan 8.270 nan 0.000 0.436 71 G N 0.289 109.015 108.800 -0.122 0.000 2.422 71 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 71 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 71 G C 1.220 175.970 174.900 -0.249 0.000 1.146 71 G CA 0.184 45.171 45.100 -0.189 0.000 0.769 71 G HN 0.308 nan 8.290 nan 0.000 0.547 72 Q N -0.098 119.509 119.800 -0.322 0.000 2.472 72 Q HA 0.118 4.460 4.340 0.003 0.000 0.208 72 Q C 1.941 177.868 176.000 -0.121 0.000 0.958 72 Q CA 0.825 56.466 55.803 -0.270 0.000 0.932 72 Q CB 0.163 28.715 28.738 -0.310 0.000 1.007 72 Q HN 0.616 nan 8.270 nan 0.000 0.508 73 G N -0.169 108.582 108.800 -0.083 0.000 2.176 73 G HA2 -0.246 3.715 3.960 0.003 0.000 0.232 73 G HA3 -0.246 3.715 3.960 0.003 0.000 0.232 73 G C 0.249 175.154 174.900 0.007 0.000 0.986 73 G CA 0.175 45.256 45.100 -0.032 0.000 0.643 73 G HN 0.214 nan 8.290 nan 0.000 0.522 74 V N 1.540 121.462 119.914 0.014 0.000 2.740 74 V HA 0.337 4.459 4.120 0.003 0.000 0.303 74 V C 0.803 176.931 176.094 0.056 0.000 1.054 74 V CA 0.072 62.404 62.300 0.054 0.000 1.106 74 V CB 1.472 33.336 31.823 0.068 0.000 0.957 74 V HN 0.385 nan 8.190 nan 0.000 0.486 75 D N 3.444 123.895 120.400 0.085 0.000 2.358 75 D HA 0.131 4.773 4.640 0.003 0.000 0.258 75 D C 0.637 176.984 176.300 0.078 0.000 1.223 75 D CA -0.095 53.956 54.000 0.084 0.000 0.886 75 D CB 1.420 42.306 40.800 0.144 0.000 1.120 75 D HN 0.386 nan 8.370 nan 0.000 0.482 76 V N 1.537 121.467 119.914 0.027 0.000 3.483 76 V HA 0.096 4.217 4.120 0.003 0.000 0.301 76 V C 1.557 177.619 176.094 -0.053 0.000 1.389 76 V CA 0.527 62.837 62.300 0.017 0.000 1.101 76 V CB -0.395 31.444 31.823 0.027 0.000 0.971 76 V HN 0.488 nan 8.190 nan 0.000 0.434 77 S N -0.155 115.454 115.700 -0.152 0.000 2.555 77 S HA -0.061 4.411 4.470 0.003 0.000 0.230 77 S C 1.325 175.597 174.600 -0.548 0.000 0.978 77 S CA 0.938 58.937 58.200 -0.335 0.000 0.934 77 S CB -0.845 62.106 63.200 -0.415 0.000 0.766 77 S HN 0.800 nan 8.310 nan 0.000 0.533 78 H N 0.101 119.084 119.070 -0.147 0.000 2.542 78 H HA 0.425 4.983 4.556 0.002 0.000 0.283 78 H C 0.015 175.311 175.328 -0.053 0.000 1.059 78 H CA -0.184 55.777 56.048 -0.146 0.000 1.162 78 H CB 0.011 29.620 29.762 -0.254 0.000 1.539 78 H HN 0.455 nan 8.280 nan 0.000 0.543 79 M N 1.235 120.844 119.600 0.014 0.000 2.274 79 M HA 0.237 4.719 4.480 0.003 0.000 0.344 79 M C 0.099 176.391 176.300 -0.013 0.000 1.161 79 M CA 0.354 55.662 55.300 0.013 0.000 1.126 79 M CB 1.382 33.987 32.600 0.008 0.000 1.522 79 M HN -0.080 nan 8.290 nan 0.000 0.461 80 K N 1.982 122.375 120.400 -0.012 0.000 2.340 80 K HA 0.629 4.951 4.320 0.003 0.000 0.244 80 K C -1.200 175.375 176.600 -0.041 0.000 0.973 80 K CA -0.903 55.371 56.287 -0.021 0.000 0.828 80 K CB 2.119 34.613 32.500 -0.010 0.000 1.226 80 K HN 0.474 nan 8.250 nan 0.000 0.437 81 I N 1.410 121.954 120.570 -0.044 0.000 2.336 81 I HA 0.132 4.304 4.170 0.003 0.000 0.292 81 I C 0.249 176.345 176.117 -0.035 0.000 0.991 81 I CA -0.342 60.918 61.300 -0.067 0.000 1.227 81 I CB 1.060 39.022 38.000 -0.063 0.000 1.366 81 I HN 0.621 nan 8.210 nan 0.000 0.466 82 D N 8.612 128.990 120.400 -0.036 0.000 2.350 82 D HA 0.146 4.788 4.640 0.003 0.000 0.249 82 D C -1.425 174.870 176.300 -0.007 0.000 1.119 82 D CA -1.271 52.718 54.000 -0.018 0.000 0.886 82 D CB 2.360 43.151 40.800 -0.015 0.000 1.195 82 D HN 0.294 nan 8.370 nan 0.000 0.437 83 P HA -0.113 nan 4.420 nan 0.000 0.218 83 P C 0.876 178.181 177.300 0.008 0.000 1.149 83 P CA 1.073 64.177 63.100 0.007 0.000 0.817 83 P CB 0.382 32.086 31.700 0.006 0.000 0.785 84 S N -2.497 113.206 115.700 0.005 0.000 2.691 84 S HA 0.440 4.911 4.470 0.003 0.000 0.258 84 S C 1.012 175.617 174.600 0.009 0.000 1.078 84 S CA 0.007 58.211 58.200 0.007 0.000 1.000 84 S CB -0.347 62.857 63.200 0.006 0.000 0.942 84 S HN 0.186 nan 8.310 nan 0.000 0.521 85 A N 3.598 126.423 122.820 0.008 0.000 2.316 85 A HA 0.764 5.085 4.320 0.003 0.000 0.284 85 A C -2.704 174.893 177.584 0.021 0.000 1.115 85 A CA -1.730 50.316 52.037 0.014 0.000 0.812 85 A CB -0.003 19.003 19.000 0.010 0.000 1.064 85 A HN 0.358 nan 8.150 nan 0.000 0.489 86 P HA 0.248 nan 4.420 nan 0.000 0.277 86 P C -0.222 177.125 177.300 0.078 0.000 1.240 86 P CA -0.170 62.965 63.100 0.058 0.000 0.798 86 P CB 0.387 32.135 31.700 0.080 0.000 0.979 87 T N 1.310 115.927 114.554 0.104 0.000 2.934 87 T HA 0.271 4.623 4.350 0.003 0.000 0.306 87 T C 1.029 175.828 174.700 0.165 0.000 1.042 87 T CA 0.507 62.683 62.100 0.126 0.000 1.145 87 T CB -0.092 68.881 68.868 0.175 0.000 0.982 87 T HN 0.539 nan 8.240 nan 0.000 0.544 88 G N 2.037 110.910 108.800 0.120 0.000 2.467 88 G HA2 0.570 4.531 3.960 0.003 0.000 0.257 88 G HA3 0.570 4.531 3.960 0.003 0.000 0.257 88 G C -0.211 174.791 174.900 0.170 0.000 1.227 88 G CA -0.716 44.470 45.100 0.143 0.000 0.835 88 G HN 0.891 nan 8.290 nan 0.000 0.556 89 I N -1.187 119.527 120.570 0.239 0.000 3.174 89 I HA 0.945 5.116 4.170 0.003 0.000 0.313 89 I C -1.096 175.270 176.117 0.415 0.000 1.155 89 I CA -1.495 59.931 61.300 0.209 0.000 0.977 89 I CB 2.688 40.760 38.000 0.120 0.000 1.248 89 I HN 0.519 nan 8.210 nan 0.000 0.453 90 F N 0.453 120.403 119.950 0.000 0.000 2.668 90 F HA 0.787 5.313 4.527 -0.001 0.000 0.309 90 F C -2.207 173.509 175.800 -0.139 0.000 1.117 90 F CA -1.492 56.554 58.000 0.077 0.000 0.951 90 F CB 1.016 40.115 39.000 0.164 0.000 1.323 90 F HN 0.343 nan 8.300 nan 0.000 0.451 91 F N 2.123 122.143 119.950 0.116 0.000 2.458 91 F HA 0.716 5.246 4.527 0.004 0.000 0.330 91 F C -0.146 175.689 175.800 0.059 0.000 1.082 91 F CA -1.002 57.010 58.000 0.021 0.000 0.995 91 F CB 1.853 40.873 39.000 0.034 0.000 1.170 91 F HN 0.347 nan 8.300 nan 0.000 0.478 92 I N 2.023 122.726 120.570 0.222 0.000 2.389 92 I HA 0.265 4.437 4.170 0.003 0.000 0.288 92 I C -0.598 175.638 176.117 0.198 0.000 0.999 92 I CA -0.665 60.745 61.300 0.183 0.000 1.129 92 I CB 1.713 39.771 38.000 0.097 0.000 1.288 92 I HN 0.544 nan 8.210 nan 0.000 0.444 93 Q N 7.018 126.915 119.800 0.162 0.000 2.274 93 Q HA 0.452 4.794 4.340 0.003 0.000 0.256 93 Q C -0.964 175.070 176.000 0.057 0.000 0.927 93 Q CA -0.639 55.239 55.803 0.124 0.000 0.939 93 Q CB 1.096 29.916 28.738 0.138 0.000 1.201 93 Q HN 0.560 nan 8.270 nan 0.000 0.426 94 R N 2.527 123.020 120.500 -0.013 0.000 2.514 94 R HA 0.320 4.662 4.340 0.003 0.000 0.301 94 R C -0.577 175.674 176.300 -0.081 0.000 0.962 94 R CA -0.689 55.297 56.100 -0.190 0.000 0.882 94 R CB 0.972 31.016 30.300 -0.427 0.000 1.143 94 R HN 0.957 nan 8.270 nan 0.000 0.452 95 H N -0.870 118.273 119.070 0.120 0.000 3.080 95 H HA -0.274 4.280 4.556 -0.002 0.000 0.254 95 H C -1.205 174.227 175.328 0.174 0.000 1.179 95 H CA 0.995 57.114 56.048 0.117 0.000 1.144 95 H CB -1.198 28.622 29.762 0.098 0.000 1.261 95 H HN 0.627 nan 8.280 nan 0.000 0.333 96 Y N 0.400 120.774 120.300 0.123 0.000 2.401 96 Y HA 0.341 4.891 4.550 0.001 0.000 0.330 96 Y C -2.459 173.483 175.900 0.069 0.000 1.071 96 Y CA -2.241 55.914 58.100 0.091 0.000 1.049 96 Y CB 1.705 40.215 38.460 0.083 0.000 1.239 96 Y HN -0.215 nan 8.280 nan 0.000 0.437 97 P HA 0.106 nan 4.420 nan 0.000 0.257 97 P C -0.922 176.206 177.300 -0.286 0.000 1.281 97 P CA 0.407 63.050 63.100 -0.761 0.000 0.826 97 P CB 0.493 31.781 31.700 -0.687 0.000 1.237 98 V N 1.999 121.858 119.914 -0.092 0.000 2.357 98 V HA 0.321 4.443 4.120 0.003 0.000 0.284 98 V C -2.414 173.716 176.094 0.060 0.000 1.018 98 V CA -2.473 59.817 62.300 -0.016 0.000 0.841 98 V CB 1.333 33.160 31.823 0.007 0.000 0.991 98 V HN -0.111 nan 8.190 nan 0.000 0.437 99 P HA 0.183 nan 4.420 nan 0.000 0.265 99 P C 0.710 178.047 177.300 0.061 0.000 1.187 99 P CA 0.374 63.497 63.100 0.038 0.000 0.766 99 P CB 0.270 31.961 31.700 -0.016 0.000 0.820 100 L N -2.146 119.120 121.223 0.073 0.000 5.044 100 L HA -0.267 4.075 4.340 0.003 0.000 0.412 100 L C 0.417 177.431 176.870 0.241 0.000 0.971 100 L CA 0.977 55.892 54.840 0.124 0.000 1.411 100 L CB -1.435 40.642 42.059 0.031 0.000 1.884 100 L HN 0.397 nan 8.230 nan 0.000 0.631 101 K N -0.107 120.451 120.400 0.263 0.000 2.221 101 K HA 0.817 5.139 4.320 0.003 0.000 0.243 101 K C -0.306 176.370 176.600 0.126 0.000 0.968 101 K CA -0.316 56.065 56.287 0.157 0.000 0.846 101 K CB 2.113 34.677 32.500 0.106 0.000 1.141 101 K HN 0.021 nan 8.250 nan 0.000 0.434 102 S N 0.500 116.248 115.700 0.080 0.000 2.599 102 S HA 0.499 4.971 4.470 0.003 0.000 0.294 102 S C -1.457 173.184 174.600 0.069 0.000 1.094 102 S CA -0.893 57.338 58.200 0.052 0.000 0.931 102 S CB 1.565 64.788 63.200 0.038 0.000 1.093 102 S HN 0.469 nan 8.310 nan 0.000 0.488 103 E N 0.913 121.157 120.200 0.074 0.000 2.256 103 E HA 0.444 4.796 4.350 0.003 0.000 0.268 103 E C -1.356 175.287 176.600 0.072 0.000 0.877 103 E CA -0.462 55.978 56.400 0.066 0.000 0.757 103 E CB 2.027 31.769 29.700 0.071 0.000 1.183 103 E HN 0.406 nan 8.360 nan 0.000 0.418 104 S N 2.584 118.283 115.700 -0.002 0.000 2.457 104 S HA 0.460 4.932 4.470 0.003 0.000 0.289 104 S C -0.253 174.151 174.600 -0.326 0.000 1.163 104 S CA -0.500 57.657 58.200 -0.073 0.000 1.078 104 S CB 0.370 63.420 63.200 -0.249 0.000 0.987 104 S HN 0.328 nan 8.310 nan 0.000 0.482 105 I N 4.024 124.530 120.570 -0.108 0.000 2.411 105 I HA 0.337 4.509 4.170 0.003 0.000 0.284 105 I C -1.231 174.963 176.117 0.128 0.000 1.012 105 I CA -0.519 60.753 61.300 -0.046 0.000 1.119 105 I CB 0.771 38.855 38.000 0.139 0.000 1.261 105 I HN 0.517 nan 8.210 nan 0.000 0.448 106 Y N 5.360 125.783 120.300 0.206 0.000 2.334 106 Y HA 0.426 4.977 4.550 0.002 0.000 0.328 106 Y C -0.604 175.312 175.900 0.028 0.000 1.130 106 Y CA -0.740 57.478 58.100 0.196 0.000 1.163 106 Y CB 0.806 39.295 38.460 0.048 0.000 1.207 106 Y HN 0.357 nan 8.280 nan 0.000 0.471 107 Y N 2.853 123.368 120.300 0.358 0.000 2.748 107 Y HA 0.331 4.882 4.550 0.002 0.000 0.359 107 Y C 0.725 176.734 175.900 0.182 0.000 1.030 107 Y CA -0.607 57.635 58.100 0.237 0.000 1.169 107 Y CB 0.696 39.301 38.460 0.242 0.000 1.127 107 Y HN 0.642 nan 8.280 nan 0.000 0.644 108 R N -0.633 119.981 120.500 0.189 0.000 2.544 108 R HA 0.255 4.597 4.340 0.003 0.000 0.303 108 R C -0.180 176.134 176.300 0.023 0.000 0.939 108 R CA -0.544 55.613 56.100 0.095 0.000 1.102 108 R CB 0.294 30.600 30.300 0.010 0.000 1.440 108 R HN 0.111 nan 8.270 nan 0.000 0.532 109 K N 1.601 122.013 120.400 0.019 0.000 2.451 109 K HA 0.125 4.446 4.320 0.003 0.000 0.280 109 K C 0.540 177.146 176.600 0.010 0.000 1.020 109 K CA 1.553 57.836 56.287 -0.008 0.000 1.008 109 K CB 0.442 32.937 32.500 -0.009 0.000 0.917 109 K HN 0.430 nan 8.250 nan 0.000 0.478 110 G N 2.857 111.652 108.800 -0.009 0.000 2.258 110 G HA2 -0.327 3.634 3.960 0.003 0.000 0.274 110 G HA3 -0.327 3.634 3.960 0.003 0.000 0.274 110 G C 0.081 174.987 174.900 0.010 0.000 1.021 110 G CA 0.674 45.773 45.100 -0.002 0.000 0.798 110 G HN 0.777 nan 8.290 nan 0.000 0.507 111 S N -1.135 114.571 115.700 0.010 0.000 2.608 111 S HA 0.684 5.155 4.470 0.003 0.000 0.261 111 S C 1.907 176.509 174.600 0.005 0.000 1.314 111 S CA 0.448 58.662 58.200 0.023 0.000 0.992 111 S CB 1.524 64.741 63.200 0.028 0.000 0.935 111 S HN 1.648 nan 8.310 nan 0.000 0.564 112 A N 1.543 124.369 122.820 0.010 0.000 1.908 112 A HA 0.084 4.406 4.320 0.003 0.000 0.218 112 A C 2.248 179.823 177.584 -0.015 0.000 1.181 112 A CA 1.827 53.862 52.037 -0.004 0.000 0.627 112 A CB -1.897 17.100 19.000 -0.004 0.000 0.818 112 A HN 1.195 nan 8.150 nan 0.000 0.445 113 G N -0.262 108.528 108.800 -0.016 0.000 2.432 113 G HA2 -0.173 3.788 3.960 0.003 0.000 0.219 113 G HA3 -0.173 3.788 3.960 0.003 0.000 0.219 113 G C 1.846 176.715 174.900 -0.051 0.000 1.135 113 G CA 1.655 46.736 45.100 -0.032 0.000 0.767 113 G HN 0.925 nan 8.290 nan 0.000 0.550 114 S N -0.099 115.569 115.700 -0.053 0.000 2.515 114 S HA 0.092 4.563 4.470 0.003 0.000 0.231 114 S C 1.781 176.349 174.600 -0.055 0.000 0.987 114 S CA 0.829 58.988 58.200 -0.069 0.000 0.936 114 S CB -0.027 63.130 63.200 -0.071 0.000 0.766 114 S HN 0.409 nan 8.310 nan 0.000 0.528 115 K N 0.655 121.032 120.400 -0.039 0.000 2.374 115 K HA 0.310 4.632 4.320 0.003 0.000 0.196 115 K C 0.050 176.633 176.600 -0.028 0.000 1.023 115 K CA -0.388 55.881 56.287 -0.030 0.000 1.103 115 K CB -0.040 32.448 32.500 -0.020 0.000 0.848 115 K HN 0.339 nan 8.250 nan 0.000 0.528 116 L N 1.919 123.121 121.223 -0.034 0.000 2.578 116 L HA -0.071 4.271 4.340 0.003 0.000 0.279 116 L C -0.069 176.782 176.870 -0.032 0.000 1.227 116 L CA 0.885 55.706 54.840 -0.031 0.000 0.900 116 L CB 0.300 42.334 42.059 -0.041 0.000 1.144 116 L HN 0.181 nan 8.230 nan 0.000 0.496 117 S N 3.196 118.883 115.700 -0.022 0.000 2.607 117 S HA 0.658 5.129 4.470 0.003 0.000 0.273 117 S C -2.337 172.257 174.600 -0.009 0.000 1.148 117 S CA -0.873 57.316 58.200 -0.019 0.000 0.833 117 S CB 1.570 64.761 63.200 -0.015 0.000 1.130 117 S HN 0.415 nan 8.310 nan 0.000 0.470 118 P HA -0.159 nan 4.420 nan 0.000 0.216 118 P C 1.265 178.572 177.300 0.012 0.000 1.150 118 P CA 1.522 64.625 63.100 0.005 0.000 0.843 118 P CB -0.104 31.602 31.700 0.010 0.000 0.787 119 E N -0.789 119.417 120.200 0.010 0.000 2.516 119 E HA -0.134 4.218 4.350 0.003 0.000 0.199 119 E C 0.337 176.948 176.600 0.020 0.000 1.069 119 E CA 0.901 57.310 56.400 0.015 0.000 0.876 119 E CB -0.688 29.018 29.700 0.011 0.000 0.843 119 E HN 0.302 nan 8.360 nan 0.000 0.530 120 D N 0.779 121.190 120.400 0.019 0.000 2.379 120 D HA 0.080 4.722 4.640 0.003 0.000 0.208 120 D C 0.023 176.350 176.300 0.045 0.000 1.065 120 D CA 0.078 54.095 54.000 0.028 0.000 0.848 120 D CB 0.964 41.775 40.800 0.018 0.000 0.949 120 D HN -0.007 nan 8.370 nan 0.000 0.509 121 V N 2.072 122.009 119.914 0.037 0.000 2.318 121 V HA 0.113 4.234 4.120 0.003 0.000 0.271 121 V C -0.227 175.900 176.094 0.055 0.000 1.030 121 V CA -0.875 61.452 62.300 0.044 0.000 0.844 121 V CB 1.235 33.068 31.823 0.017 0.000 1.015 121 V HN -0.110 nan 8.190 nan 0.000 0.460 122 D N 3.161 123.611 120.400 0.083 0.000 2.317 122 D HA 0.175 4.817 4.640 0.003 0.000 0.252 122 D C 1.290 177.634 176.300 0.074 0.000 1.174 122 D CA -0.293 53.758 54.000 0.085 0.000 0.866 122 D CB 1.506 42.372 40.800 0.110 0.000 1.127 122 D HN 0.740 nan 8.370 nan 0.000 0.467 123 E N 2.907 123.138 120.200 0.052 0.000 2.085 123 E HA -0.257 4.095 4.350 0.003 0.000 0.194 123 E C 1.241 177.861 176.600 0.033 0.000 0.994 123 E CA 1.453 57.873 56.400 0.035 0.000 0.801 123 E CB -0.227 29.492 29.700 0.032 0.000 0.743 123 E HN 0.645 nan 8.360 nan 0.000 0.453 124 E N -0.456 119.777 120.200 0.054 0.000 2.077 124 E HA -0.202 4.150 4.350 0.003 0.000 0.193 124 E C 1.896 178.541 176.600 0.074 0.000 0.989 124 E CA 1.248 57.682 56.400 0.058 0.000 0.800 124 E CB -0.321 29.420 29.700 0.068 0.000 0.746 124 E HN 0.478 nan 8.360 nan 0.000 0.452 125 Y N 0.902 121.164 120.300 -0.063 0.000 2.145 125 Y HA -0.268 4.283 4.550 0.002 0.000 0.286 125 Y C 2.231 178.055 175.900 -0.127 0.000 1.145 125 Y CA 1.069 59.087 58.100 -0.136 0.000 1.148 125 Y CB -0.052 38.217 38.460 -0.319 0.000 0.981 125 Y HN -0.175 nan 8.280 nan 0.000 0.507 126 V N 0.747 120.548 119.914 -0.188 0.000 2.282 126 V HA -0.348 3.773 4.120 0.003 0.000 0.249 126 V C 2.256 178.238 176.094 -0.187 0.000 1.057 126 V CA 2.389 64.544 62.300 -0.241 0.000 1.032 126 V CB -0.694 31.069 31.823 -0.101 0.000 0.645 126 V HN 0.260 nan 8.190 nan 0.000 0.447 127 K N 0.973 121.314 120.400 -0.098 0.000 2.209 127 K HA -0.139 4.183 4.320 0.003 0.000 0.204 127 K C 2.256 178.809 176.600 -0.078 0.000 1.048 127 K CA 1.457 57.705 56.287 -0.065 0.000 0.940 127 K CB -0.444 32.043 32.500 -0.022 0.000 0.729 127 K HN 0.666 nan 8.250 nan 0.000 0.451 128 S N -0.716 114.923 115.700 -0.103 0.000 2.481 128 S HA 0.099 4.570 4.470 0.003 0.000 0.231 128 S C 0.896 175.420 174.600 -0.127 0.000 0.996 128 S CA 0.165 58.315 58.200 -0.083 0.000 0.942 128 S CB -0.318 62.862 63.200 -0.034 0.000 0.768 128 S HN 0.251 nan 8.310 nan 0.000 0.520 129 A N 1.604 124.299 122.820 -0.208 0.000 2.351 129 A HA 0.350 4.672 4.320 0.003 0.000 0.257 129 A C 0.884 178.381 177.584 -0.144 0.000 1.087 129 A CA -0.192 51.714 52.037 -0.218 0.000 0.798 129 A CB 0.236 19.058 19.000 -0.297 0.000 1.033 129 A HN 0.343 nan 8.150 nan 0.000 0.488 130 D N -0.482 119.819 120.400 -0.165 0.000 2.183 130 D HA 0.050 4.692 4.640 0.003 0.000 0.205 130 D C -0.117 176.123 176.300 -0.100 0.000 0.962 130 D CA 1.214 55.130 54.000 -0.141 0.000 0.849 130 D CB 0.147 40.783 40.800 -0.274 0.000 0.978 130 D HN 0.286 nan 8.370 nan 0.000 0.488 131 L N 0.661 121.780 121.223 -0.173 0.000 2.431 131 L HA 0.343 4.685 4.340 0.003 0.000 0.266 131 L C -1.352 175.453 176.870 -0.107 0.000 0.978 131 L CA -0.763 54.041 54.840 -0.060 0.000 0.822 131 L CB 2.506 44.581 42.059 0.028 0.000 1.310 131 L HN -0.353 nan 8.230 nan 0.000 0.409 132 V N 3.925 123.821 119.914 -0.031 0.000 2.448 132 V HA 0.499 4.621 4.120 0.003 0.000 0.295 132 V C -1.133 175.069 176.094 0.179 0.000 1.025 132 V CA -0.564 61.747 62.300 0.018 0.000 0.859 132 V CB 1.489 33.326 31.823 0.023 0.000 0.988 132 V HN 0.903 nan 8.190 nan 0.000 0.431 133 H N 2.827 121.931 119.070 0.056 0.000 2.679 133 H HA 0.794 5.353 4.556 0.005 0.000 0.360 133 H C -0.561 174.769 175.328 0.004 0.000 1.105 133 H CA 0.081 56.164 56.048 0.059 0.000 1.196 133 H CB 2.094 31.775 29.762 -0.135 0.000 1.636 133 H HN 0.688 nan 8.280 nan 0.000 0.531 134 S N 2.510 117.902 115.700 -0.514 0.000 2.840 134 S HA 0.761 5.233 4.470 0.003 0.000 0.307 134 S C -1.308 172.865 174.600 -0.712 0.000 1.180 134 S CA -0.071 57.812 58.200 -0.529 0.000 0.846 134 S CB 0.863 63.858 63.200 -0.342 0.000 1.233 134 S HN 0.977 nan 8.310 nan 0.000 0.548 135 S N -0.799 114.601 115.700 -0.500 0.000 2.685 135 S HA 0.621 5.092 4.470 0.003 0.000 0.282 135 S C 0.972 175.347 174.600 -0.376 0.000 1.159 135 S CA -0.129 57.621 58.200 -0.750 0.000 0.833 135 S CB 0.722 63.632 63.200 -0.483 0.000 1.151 135 S HN 1.114 nan 8.310 nan 0.000 0.485 136 G N 0.321 108.897 108.800 -0.373 0.000 2.470 136 G HA2 -0.011 3.951 3.960 0.003 0.000 0.220 136 G HA3 -0.011 3.951 3.960 0.003 0.000 0.220 136 G C 1.020 175.857 174.900 -0.105 0.000 1.121 136 G CA 0.794 45.968 45.100 0.124 0.000 0.766 136 G HN 0.683 nan 8.290 nan 0.000 0.553 137 I N 0.875 121.321 120.570 -0.207 0.000 2.202 137 I HA -0.158 4.014 4.170 0.003 0.000 0.242 137 I C 2.951 178.869 176.117 -0.332 0.000 1.091 137 I CA 1.500 62.615 61.300 -0.307 0.000 1.368 137 I CB -0.647 37.201 38.000 -0.253 0.000 1.058 137 I HN 0.044 nan 8.210 nan 0.000 0.410 138 T N 1.535 115.944 114.554 -0.241 0.000 2.759 138 T HA -0.125 4.227 4.350 0.003 0.000 0.269 138 T C 1.952 176.530 174.700 -0.202 0.000 1.042 138 T CA 1.238 63.215 62.100 -0.205 0.000 1.140 138 T CB -0.327 68.439 68.868 -0.168 0.000 0.864 138 T HN 0.250 nan 8.240 nan 0.000 0.455 139 L N 0.477 121.598 121.223 -0.170 0.000 2.141 139 L HA -0.036 4.305 4.340 0.003 0.000 0.209 139 L C 2.982 179.617 176.870 -0.391 0.000 1.094 139 L CA 1.170 55.935 54.840 -0.125 0.000 0.763 139 L CB -0.611 41.529 42.059 0.135 0.000 0.908 139 L HN 0.272 nan 8.230 nan 0.000 0.437 140 A N 0.656 122.991 122.820 -0.810 0.000 1.975 140 A HA -0.082 4.239 4.320 0.003 0.000 0.215 140 A C 2.182 179.417 177.584 -0.582 0.000 1.170 140 A CA 0.906 52.250 52.037 -1.154 0.000 0.656 140 A CB -0.462 17.437 19.000 -1.836 0.000 0.821 140 A HN 0.492 nan 8.150 nan 0.000 0.449 141 I N -2.173 118.138 120.570 -0.431 0.000 2.361 141 I HA -0.016 4.156 4.170 0.003 0.000 0.251 141 I C 0.774 176.771 176.117 -0.200 0.000 1.133 141 I CA 1.218 62.339 61.300 -0.298 0.000 1.413 141 I CB -0.376 37.471 38.000 -0.255 0.000 1.073 141 I HN 0.388 nan 8.210 nan 0.000 0.424 142 S N -0.207 115.388 115.700 -0.175 0.000 2.627 142 S HA 0.263 4.735 4.470 0.003 0.000 0.268 142 S C 0.394 174.938 174.600 -0.093 0.000 1.130 142 S CA -0.194 57.939 58.200 -0.112 0.000 0.819 142 S CB 1.116 64.263 63.200 -0.090 0.000 1.100 142 S HN 0.323 nan 8.310 nan 0.000 0.465 143 S N 0.194 115.854 115.700 -0.067 0.000 2.446 143 S HA -0.037 4.434 4.470 0.003 0.000 0.225 143 S C 1.951 176.512 174.600 -0.064 0.000 1.016 143 S CA 1.406 59.569 58.200 -0.063 0.000 0.943 143 S CB -1.351 61.817 63.200 -0.054 0.000 0.786 143 S HN 1.343 nan 8.310 nan 0.000 0.508 144 T N 0.692 115.212 114.554 -0.056 0.000 2.746 144 T HA 0.094 4.445 4.350 0.003 0.000 0.267 144 T C 2.035 176.704 174.700 -0.051 0.000 1.039 144 T CA 1.141 63.213 62.100 -0.048 0.000 1.142 144 T CB -0.963 67.882 68.868 -0.039 0.000 0.866 144 T HN 0.526 nan 8.240 nan 0.000 0.444 145 A N 2.228 125.009 122.820 -0.066 0.000 1.877 145 A HA -0.037 4.284 4.320 0.003 0.000 0.216 145 A C 2.398 179.942 177.584 -0.067 0.000 1.186 145 A CA 2.029 54.020 52.037 -0.076 0.000 0.620 145 A CB -0.818 18.121 19.000 -0.102 0.000 0.822 145 A HN 0.633 nan 8.150 nan 0.000 0.443 146 K N -0.119 120.247 120.400 -0.057 0.000 2.032 146 K HA -0.229 4.093 4.320 0.003 0.000 0.209 146 K C 1.938 178.562 176.600 0.040 0.000 1.048 146 K CA 1.838 58.127 56.287 0.003 0.000 0.927 146 K CB -0.265 32.232 32.500 -0.006 0.000 0.712 146 K HN 0.595 nan 8.250 nan 0.000 0.441 147 E N -0.212 119.966 120.200 -0.037 0.000 2.070 147 E HA -0.255 4.096 4.350 0.003 0.000 0.197 147 E C 1.966 178.582 176.600 0.027 0.000 1.004 147 E CA 1.341 57.726 56.400 -0.025 0.000 0.805 147 E CB -0.197 29.478 29.700 -0.042 0.000 0.744 147 E HN 0.511 nan 8.360 nan 0.000 0.451 148 A N 0.655 123.467 122.820 -0.013 0.000 1.902 148 A HA -0.151 4.171 4.320 0.003 0.000 0.217 148 A C 2.471 180.006 177.584 -0.083 0.000 1.181 148 A CA 1.293 53.309 52.037 -0.034 0.000 0.623 148 A CB -0.564 18.408 19.000 -0.047 0.000 0.818 148 A HN 0.131 nan 8.150 nan 0.000 0.443 149 V N -1.577 118.260 119.914 -0.128 0.000 2.307 149 V HA -0.292 3.829 4.120 0.003 0.000 0.245 149 V C 2.309 178.157 176.094 -0.410 0.000 1.045 149 V CA 1.955 64.035 62.300 -0.368 0.000 1.024 149 V CB -1.162 30.409 31.823 -0.420 0.000 0.651 149 V HN 0.660 nan 8.190 nan 0.000 0.449 150 Y N 0.578 120.731 120.300 -0.245 0.000 2.114 150 Y HA -0.316 4.236 4.550 0.003 0.000 0.282 150 Y C 2.695 178.553 175.900 -0.070 0.000 1.165 150 Y CA 2.366 60.431 58.100 -0.058 0.000 1.148 150 Y CB -0.219 38.323 38.460 0.137 0.000 0.972 150 Y HN 0.136 nan 8.280 nan 0.000 0.504 151 K N 0.264 120.727 120.400 0.105 0.000 1.991 151 K HA -0.256 4.066 4.320 0.003 0.000 0.212 151 K C 2.332 178.929 176.600 -0.005 0.000 1.049 151 K CA 1.389 57.712 56.287 0.060 0.000 0.932 151 K CB -0.450 32.077 32.500 0.044 0.000 0.717 151 K HN 0.274 nan 8.250 nan 0.000 0.441 152 A N 0.667 123.455 122.820 -0.054 0.000 1.948 152 A HA -0.176 4.145 4.320 0.003 0.000 0.220 152 A C 1.968 179.571 177.584 0.031 0.000 1.177 152 A CA 1.519 53.535 52.037 -0.034 0.000 0.636 152 A CB -0.729 18.230 19.000 -0.069 0.000 0.815 152 A HN 0.389 nan 8.150 nan 0.000 0.449 153 F N -0.020 119.667 119.950 -0.439 0.000 2.259 153 F HA 0.012 4.540 4.527 0.001 0.000 0.298 153 F C 2.284 177.698 175.800 -0.643 0.000 1.088 153 F CA 0.965 58.510 58.000 -0.758 0.000 1.358 153 F CB -0.841 37.261 39.000 -1.496 0.000 1.040 153 F HN 0.364 nan 8.300 nan 0.000 0.505 154 E N 0.155 120.248 120.200 -0.178 0.000 2.110 154 E HA -0.182 4.170 4.350 0.003 0.000 0.193 154 E C 2.238 178.878 176.600 0.067 0.000 0.988 154 E CA 1.325 57.807 56.400 0.136 0.000 0.804 154 E CB -0.180 29.656 29.700 0.227 0.000 0.745 154 E HN 0.348 nan 8.360 nan 0.000 0.458 155 I N 0.938 121.520 120.570 0.020 0.000 2.333 155 I HA -0.063 4.108 4.170 0.003 0.000 0.246 155 I C 1.143 177.252 176.117 -0.013 0.000 1.106 155 I CA -0.082 61.225 61.300 0.012 0.000 1.411 155 I CB -0.120 37.883 38.000 0.004 0.000 1.082 155 I HN -0.042 nan 8.210 nan 0.000 0.420 156 A N 0.887 123.683 122.820 -0.040 0.000 2.511 156 A HA 0.112 4.434 4.320 0.003 0.000 0.242 156 A C 1.494 179.041 177.584 -0.062 0.000 1.069 156 A CA 0.554 52.550 52.037 -0.068 0.000 0.763 156 A CB 0.155 19.091 19.000 -0.107 0.000 1.001 156 A HN 0.430 nan 8.150 nan 0.000 0.498 157 S N 2.112 117.788 115.700 -0.041 0.000 2.406 157 S HA -0.011 4.461 4.470 0.003 0.000 0.224 157 S C 0.494 175.080 174.600 -0.024 0.000 1.030 157 S CA 0.850 59.040 58.200 -0.017 0.000 0.958 157 S CB -0.308 62.895 63.200 0.004 0.000 0.811 157 S HN 0.755 nan 8.310 nan 0.000 0.489 158 N N 0.783 119.464 118.700 -0.032 0.000 2.354 158 N HA 0.571 5.313 4.740 0.003 0.000 0.287 158 N C -1.135 174.323 175.510 -0.087 0.000 1.016 158 N CA -0.601 52.437 53.050 -0.019 0.000 0.871 158 N CB 1.631 40.170 38.487 0.086 0.000 1.299 158 N HN 0.179 nan 8.380 nan 0.000 0.482 159 R N 0.741 121.140 120.500 -0.169 0.000 2.740 159 R HA 0.706 5.048 4.340 0.003 0.000 0.282 159 R C -1.034 175.211 176.300 -0.091 0.000 0.969 159 R CA -0.888 54.991 56.100 -0.368 0.000 0.918 159 R CB 2.139 31.868 30.300 -0.951 0.000 1.175 159 R HN 0.413 nan 8.270 nan 0.000 0.464 160 S N 2.021 117.751 115.700 0.050 0.000 2.549 160 S HA 0.705 5.177 4.470 0.003 0.000 0.280 160 S C -1.757 173.042 174.600 0.332 0.000 1.109 160 S CA -0.608 57.773 58.200 0.302 0.000 0.905 160 S CB 1.033 64.493 63.200 0.433 0.000 1.081 160 S HN 0.503 nan 8.310 nan 0.000 0.477 161 F N 2.987 122.990 119.950 0.089 0.000 2.588 161 F HA 0.387 4.917 4.527 0.006 0.000 0.318 161 F C -1.238 174.550 175.800 -0.020 0.000 1.155 161 F CA -0.618 57.349 58.000 -0.055 0.000 0.967 161 F CB 1.472 40.493 39.000 0.035 0.000 1.236 161 F HN 0.563 nan 8.300 nan 0.000 0.455 162 D N 3.820 123.833 120.400 -0.645 0.000 2.329 162 D HA 0.143 4.784 4.640 0.003 0.000 0.232 162 D C 1.205 177.021 176.300 -0.805 0.000 1.088 162 D CA 0.168 53.907 54.000 -0.435 0.000 0.835 162 D CB 2.039 42.743 40.800 -0.161 0.000 1.078 162 D HN 0.768 nan 8.370 nan 0.000 0.495 163 T N 1.734 116.023 114.554 -0.442 0.000 2.665 163 T HA -0.243 4.109 4.350 0.003 0.000 0.268 163 T C 1.027 175.637 174.700 -0.150 0.000 1.035 163 T CA 0.524 62.479 62.100 -0.241 0.000 1.151 163 T CB -0.286 68.583 68.868 0.001 0.000 0.862 163 T HN 0.543 nan 8.240 nan 0.000 0.438 164 N N 1.664 120.307 118.700 -0.096 0.000 2.689 164 N HA -0.118 4.623 4.740 0.003 0.000 0.263 164 N C -0.707 174.839 175.510 0.060 0.000 0.987 164 N CA 0.363 53.395 53.050 -0.029 0.000 0.782 164 N CB -1.679 36.753 38.487 -0.092 0.000 0.903 164 N HN 0.675 nan 8.380 nan 0.000 0.547 165 I N 1.099 121.746 120.570 0.129 0.000 2.556 165 I HA -0.008 4.163 4.170 0.003 0.000 0.284 165 I C 0.897 177.145 176.117 0.218 0.000 1.114 165 I CA 0.237 61.688 61.300 0.252 0.000 1.418 165 I CB 0.516 38.634 38.000 0.197 0.000 1.394 165 I HN -0.122 nan 8.210 nan 0.000 0.552 166 R N 7.427 128.102 120.500 0.293 0.000 2.371 166 R HA 0.313 4.655 4.340 0.003 0.000 0.312 166 R C 0.393 176.867 176.300 0.291 0.000 0.980 166 R CA -0.567 55.658 56.100 0.209 0.000 0.867 166 R CB 1.172 31.521 30.300 0.082 0.000 1.163 166 R HN 0.705 nan 8.270 nan 0.000 0.492 167 L N 1.675 123.036 121.223 0.231 0.000 2.362 167 L HA -0.090 4.252 4.340 0.003 0.000 0.219 167 L C 1.677 178.662 176.870 0.192 0.000 1.134 167 L CA 1.361 56.329 54.840 0.213 0.000 0.807 167 L CB -0.147 41.990 42.059 0.131 0.000 0.927 167 L HN 0.362 nan 8.230 nan 0.000 0.447 168 K N 0.054 120.566 120.400 0.187 0.000 2.365 168 K HA -0.025 4.297 4.320 0.003 0.000 0.199 168 K C 1.791 178.466 176.600 0.126 0.000 1.045 168 K CA 0.770 57.160 56.287 0.172 0.000 0.962 168 K CB 0.126 32.770 32.500 0.240 0.000 0.759 168 K HN 0.342 nan 8.250 nan 0.000 0.469 169 L N -0.702 120.575 121.223 0.091 0.000 2.357 169 L HA 0.138 4.480 4.340 0.003 0.000 0.211 169 L C 0.210 177.103 176.870 0.038 0.000 1.075 169 L CA -0.221 54.576 54.840 -0.072 0.000 0.830 169 L CB 0.092 41.951 42.059 -0.333 0.000 0.996 169 L HN 0.201 nan 8.230 nan 0.000 0.467 170 W N -1.329 119.968 121.300 -0.004 0.000 3.005 170 W HA 0.525 5.186 4.660 0.002 0.000 0.343 170 W C -0.351 176.175 176.519 0.012 0.000 1.243 170 W CA -2.156 55.190 57.345 0.001 0.000 1.186 170 W CB -0.248 29.212 29.460 -0.000 0.000 1.453 170 W HN -0.123 nan 8.180 nan 0.000 0.575 171 S N 0.502 116.304 115.700 0.170 0.000 2.603 171 S HA 0.500 4.972 4.470 0.003 0.000 0.268 171 S C 1.210 175.726 174.600 -0.140 0.000 1.317 171 S CA 0.207 58.420 58.200 0.021 0.000 1.012 171 S CB 1.333 64.537 63.200 0.007 0.000 0.926 171 S HN 1.364 nan 8.310 nan 0.000 0.539 172 A N 1.033 123.793 122.820 -0.100 0.000 1.927 172 A HA -0.203 4.119 4.320 0.003 0.000 0.220 172 A C 2.147 179.611 177.584 -0.200 0.000 1.185 172 A CA 2.063 54.014 52.037 -0.143 0.000 0.639 172 A CB -1.264 17.695 19.000 -0.067 0.000 0.820 172 A HN 1.018 nan 8.150 nan 0.000 0.451 173 E N -0.800 119.311 120.200 -0.149 0.000 2.051 173 E HA -0.216 4.135 4.350 0.003 0.000 0.192 173 E C 2.129 178.609 176.600 -0.201 0.000 0.991 173 E CA 1.222 57.540 56.400 -0.136 0.000 0.799 173 E CB -0.162 29.491 29.700 -0.078 0.000 0.748 173 E HN 0.720 nan 8.360 nan 0.000 0.449 174 E N -0.257 119.801 120.200 -0.237 0.000 2.106 174 E HA -0.178 4.174 4.350 0.003 0.000 0.192 174 E C 1.951 178.129 176.600 -0.704 0.000 0.984 174 E CA 0.741 56.972 56.400 -0.283 0.000 0.806 174 E CB -0.049 29.608 29.700 -0.072 0.000 0.750 174 E HN 0.310 nan 8.360 nan 0.000 0.458 175 A N 1.945 124.053 122.820 -1.186 0.000 1.865 175 A HA -0.259 4.063 4.320 0.003 0.000 0.217 175 A C 2.115 179.316 177.584 -0.638 0.000 1.191 175 A CA 1.961 53.065 52.037 -1.554 0.000 0.623 175 A CB -0.561 17.729 19.000 -1.184 0.000 0.826 175 A HN 0.163 nan 8.150 nan 0.000 0.444 176 K N -0.563 119.612 120.400 -0.375 0.000 2.020 176 K HA -0.246 4.075 4.320 0.003 0.000 0.212 176 K C 2.386 178.892 176.600 -0.157 0.000 1.050 176 K CA 1.945 58.120 56.287 -0.186 0.000 0.929 176 K CB -0.254 32.167 32.500 -0.131 0.000 0.714 176 K HN 0.451 nan 8.250 nan 0.000 0.443 177 R N 0.240 120.635 120.500 -0.175 0.000 2.066 177 R HA -0.109 4.233 4.340 0.003 0.000 0.232 177 R C 2.053 178.314 176.300 -0.066 0.000 1.131 177 R CA 1.578 57.617 56.100 -0.102 0.000 0.955 177 R CB 0.005 30.256 30.300 -0.081 0.000 0.851 177 R HN 0.233 nan 8.270 nan 0.000 0.432 178 E N 0.443 120.590 120.200 -0.089 0.000 2.106 178 E HA -0.147 4.205 4.350 0.003 0.000 0.192 178 E C 2.041 178.694 176.600 0.088 0.000 0.984 178 E CA 0.992 57.433 56.400 0.068 0.000 0.806 178 E CB -0.052 29.803 29.700 0.259 0.000 0.750 178 E HN 0.463 nan 8.360 nan 0.000 0.458 179 I N 0.665 121.248 120.570 0.023 0.000 2.286 179 I HA -0.218 3.953 4.170 0.003 0.000 0.245 179 I C 2.413 178.481 176.117 -0.082 0.000 1.104 179 I CA 0.669 61.988 61.300 0.031 0.000 1.397 179 I CB -0.143 37.936 38.000 0.132 0.000 1.072 179 I HN 0.026 nan 8.210 nan 0.000 0.417 180 L N 0.591 121.764 121.223 -0.084 0.000 2.093 180 L HA -0.209 4.133 4.340 0.003 0.000 0.208 180 L C 2.630 179.422 176.870 -0.130 0.000 1.085 180 L CA 1.286 56.034 54.840 -0.153 0.000 0.755 180 L CB -0.500 41.504 42.059 -0.092 0.000 0.904 180 L HN 0.228 nan 8.230 nan 0.000 0.435 181 K N 0.562 120.933 120.400 -0.048 0.000 2.063 181 K HA -0.249 4.073 4.320 0.003 0.000 0.208 181 K C 2.196 178.783 176.600 -0.021 0.000 1.048 181 K CA 1.563 57.851 56.287 0.002 0.000 0.928 181 K CB -0.112 32.433 32.500 0.075 0.000 0.713 181 K HN 0.123 nan 8.250 nan 0.000 0.442 182 L N 1.311 122.510 121.223 -0.040 0.000 2.046 182 L HA -0.131 4.210 4.340 0.003 0.000 0.208 182 L C 2.044 178.819 176.870 -0.158 0.000 1.077 182 L CA 1.375 56.130 54.840 -0.142 0.000 0.747 182 L CB -0.192 41.727 42.059 -0.234 0.000 0.896 182 L HN 0.197 nan 8.230 nan 0.000 0.432 183 L N -0.672 120.409 121.223 -0.236 0.000 2.141 183 L HA -0.145 4.197 4.340 0.003 0.000 0.209 183 L C 2.578 179.421 176.870 -0.044 0.000 1.094 183 L CA 1.322 56.008 54.840 -0.257 0.000 0.763 183 L CB -0.646 41.025 42.059 -0.646 0.000 0.908 183 L HN 0.520 nan 8.230 nan 0.000 0.437 184 S N -1.407 114.262 115.700 -0.052 0.000 2.496 184 S HA -0.069 4.403 4.470 0.003 0.000 0.224 184 S C 1.894 176.481 174.600 -0.023 0.000 0.996 184 S CA 0.222 58.504 58.200 0.137 0.000 0.927 184 S CB 0.047 63.334 63.200 0.146 0.000 0.774 184 S HN 0.317 nan 8.310 nan 0.000 0.524 185 K N -0.152 120.119 120.400 -0.215 0.000 2.166 185 K HA 0.271 4.593 4.320 0.003 0.000 0.201 185 K C -0.769 175.461 176.600 -0.618 0.000 1.052 185 K CA 0.527 56.500 56.287 -0.524 0.000 0.969 185 K CB 0.193 32.173 32.500 -0.865 0.000 0.761 185 K HN 0.436 nan 8.250 nan 0.000 0.459 186 F N 0.931 120.859 119.950 -0.037 0.000 2.500 186 F HA 0.206 4.735 4.527 0.003 0.000 0.349 186 F C 0.079 175.856 175.800 -0.039 0.000 1.127 186 F CA -1.160 56.803 58.000 -0.062 0.000 0.998 186 F CB 1.080 39.999 39.000 -0.134 0.000 1.237 186 F HN 0.022 nan 8.300 nan 0.000 0.439 187 H N 4.839 123.966 119.070 0.095 0.000 2.848 187 H HA 0.355 4.913 4.556 0.004 0.000 0.341 187 H C -0.895 174.420 175.328 -0.021 0.000 1.060 187 H CA 0.263 56.344 56.048 0.056 0.000 1.444 187 H CB 0.875 30.656 29.762 0.031 0.000 1.446 187 H HN 0.616 nan 8.280 nan 0.000 0.583 188 L N 5.048 125.946 121.223 -0.542 0.000 2.334 188 L HA 0.221 4.563 4.340 0.003 0.000 0.276 188 L C 1.645 178.283 176.870 -0.387 0.000 1.014 188 L CA -0.644 53.982 54.840 -0.357 0.000 0.815 188 L CB 1.901 43.840 42.059 -0.200 0.000 1.268 188 L HN 0.599 nan 8.230 nan 0.000 0.428 189 K N 2.040 122.297 120.400 -0.239 0.000 2.062 189 K HA 0.067 4.388 4.320 0.003 0.000 0.205 189 K C -0.282 175.956 176.600 -0.604 0.000 1.051 189 K CA 1.214 57.265 56.287 -0.393 0.000 0.941 189 K CB 0.241 32.508 32.500 -0.388 0.000 0.719 189 K HN 0.390 nan 8.250 nan 0.000 0.440 190 F N 0.832 120.762 119.950 -0.034 0.000 2.518 190 F HA 0.344 4.875 4.527 0.007 0.000 0.323 190 F C -0.788 175.038 175.800 0.043 0.000 1.129 190 F CA -1.279 56.738 58.000 0.029 0.000 0.920 190 F CB 1.711 40.766 39.000 0.091 0.000 1.160 190 F HN -0.174 nan 8.300 nan 0.000 0.440 191 L N 5.175 126.518 121.223 0.201 0.000 2.325 191 L HA 0.676 5.017 4.340 0.003 0.000 0.281 191 L C -1.113 175.816 176.870 0.099 0.000 1.004 191 L CA -0.467 54.436 54.840 0.106 0.000 0.823 191 L CB 0.976 42.999 42.059 -0.059 0.000 1.236 191 L HN 0.495 nan 8.230 nan 0.000 0.415 192 I N 5.061 125.687 120.570 0.094 0.000 2.362 192 I HA 0.644 4.815 4.170 0.003 0.000 0.289 192 I C 0.254 176.373 176.117 0.005 0.000 0.994 192 I CA 0.051 61.396 61.300 0.074 0.000 1.158 192 I CB 1.817 39.919 38.000 0.170 0.000 1.315 192 I HN 0.711 nan 8.210 nan 0.000 0.451 193 T N 3.406 117.964 114.554 0.007 0.000 2.637 193 T HA 0.552 4.903 4.350 0.003 0.000 0.303 193 T C -2.180 172.554 174.700 0.056 0.000 1.288 193 T CA -0.425 61.674 62.100 -0.001 0.000 1.040 193 T CB 1.409 70.220 68.868 -0.094 0.000 1.644 193 T HN 0.767 nan 8.240 nan 0.000 0.480 194 D N -1.410 119.041 120.400 0.086 0.000 2.692 194 D HA 0.382 5.024 4.640 0.003 0.000 0.303 194 D C 0.625 177.001 176.300 0.128 0.000 1.278 194 D CA -0.330 53.733 54.000 0.104 0.000 0.852 194 D CB 0.432 41.282 40.800 0.082 0.000 1.375 194 D HN 0.352 nan 8.370 nan 0.000 0.453 195 T N -0.964 113.655 114.554 0.109 0.000 2.788 195 T HA -0.099 4.253 4.350 0.003 0.000 0.268 195 T C 0.868 175.618 174.700 0.083 0.000 1.044 195 T CA 1.654 63.812 62.100 0.097 0.000 1.139 195 T CB -0.476 68.439 68.868 0.077 0.000 0.867 195 T HN 0.364 nan 8.240 nan 0.000 0.454 196 D N 1.216 121.662 120.400 0.077 0.000 2.104 196 D HA -0.100 4.541 4.640 0.003 0.000 0.194 196 D C 1.799 178.146 176.300 0.078 0.000 0.994 196 D CA 1.212 55.253 54.000 0.068 0.000 0.830 196 D CB -0.312 40.527 40.800 0.065 0.000 0.959 196 D HN 0.388 nan 8.370 nan 0.000 0.452 197 D N 0.053 120.513 120.400 0.100 0.000 2.183 197 D HA -0.026 4.616 4.640 0.003 0.000 0.203 197 D C 2.130 178.532 176.300 0.170 0.000 0.969 197 D CA 0.431 54.502 54.000 0.119 0.000 0.842 197 D CB -0.250 40.620 40.800 0.116 0.000 0.957 197 D HN -0.032 nan 8.370 nan 0.000 0.484 198 S N 0.310 116.132 115.700 0.204 0.000 2.359 198 S HA -0.169 4.302 4.470 0.003 0.000 0.224 198 S C 1.801 176.440 174.600 0.065 0.000 1.035 198 S CA 0.960 59.282 58.200 0.204 0.000 1.018 198 S CB -0.033 63.275 63.200 0.178 0.000 0.876 198 S HN 0.237 nan 8.310 nan 0.000 0.448 199 K N 0.541 120.972 120.400 0.051 0.000 2.063 199 K HA -0.055 4.267 4.320 0.003 0.000 0.208 199 K C 1.992 178.597 176.600 0.008 0.000 1.048 199 K CA 1.286 57.583 56.287 0.017 0.000 0.928 199 K CB -0.282 32.231 32.500 0.021 0.000 0.713 199 K HN 0.332 nan 8.250 nan 0.000 0.442 200 I N 0.537 121.121 120.570 0.022 0.000 2.252 200 I HA -0.265 3.907 4.170 0.003 0.000 0.245 200 I C 2.081 178.189 176.117 -0.014 0.000 1.102 200 I CA 1.122 62.420 61.300 -0.003 0.000 1.385 200 I CB -0.068 37.928 38.000 -0.006 0.000 1.064 200 I HN 0.128 nan 8.210 nan 0.000 0.414 201 I N -0.201 120.386 120.570 0.028 0.000 2.480 201 I HA -0.167 4.004 4.170 0.003 0.000 0.251 201 I C 1.796 177.895 176.117 -0.031 0.000 1.124 201 I CA 1.242 62.562 61.300 0.034 0.000 1.444 201 I CB 0.048 38.167 38.000 0.198 0.000 1.098 201 I HN 0.136 nan 8.210 nan 0.000 0.428 202 L N -0.472 120.707 121.223 -0.073 0.000 2.781 202 L HA 0.414 4.755 4.340 0.003 0.000 0.245 202 L C 1.337 178.152 176.870 -0.091 0.000 1.118 202 L CA 0.315 55.073 54.840 -0.137 0.000 0.918 202 L CB 0.395 42.277 42.059 -0.295 0.000 1.246 202 L HN 0.335 nan 8.230 nan 0.000 0.526 203 G N 1.476 110.241 108.800 -0.059 0.000 2.176 203 G HA2 -0.297 3.665 3.960 0.003 0.000 0.252 203 G HA3 -0.297 3.665 3.960 0.003 0.000 0.252 203 G C -0.084 174.788 174.900 -0.046 0.000 1.024 203 G CA 0.537 45.611 45.100 -0.044 0.000 0.755 203 G HN 0.375 nan 8.290 nan 0.000 0.507 204 E N -0.396 119.772 120.200 -0.054 0.000 2.265 204 E HA 0.684 5.035 4.350 0.003 0.000 0.262 204 E C 0.619 177.201 176.600 -0.029 0.000 0.889 204 E CA -0.005 56.362 56.400 -0.055 0.000 0.789 204 E CB 1.128 30.770 29.700 -0.095 0.000 1.221 204 E HN 0.034 nan 8.360 nan 0.000 0.414 205 S N 3.031 118.724 115.700 -0.011 0.000 2.492 205 S HA 0.034 4.505 4.470 0.003 0.000 0.218 205 S C 0.197 174.806 174.600 0.016 0.000 1.016 205 S CA 0.108 58.314 58.200 0.011 0.000 0.916 205 S CB -0.039 63.167 63.200 0.011 0.000 0.791 205 S HN 0.678 nan 8.310 nan 0.000 0.513 206 D N 1.622 122.023 120.400 0.001 0.000 2.417 206 D HA 0.121 4.763 4.640 0.003 0.000 0.250 206 D C -1.494 174.814 176.300 0.014 0.000 1.166 206 D CA -1.573 52.430 54.000 0.006 0.000 0.881 206 D CB 1.264 42.060 40.800 -0.006 0.000 1.164 206 D HN 0.087 nan 8.370 nan 0.000 0.467 207 P HA -0.084 nan 4.420 nan 0.000 0.215 207 P C 0.620 177.928 177.300 0.013 0.000 1.157 207 P CA 0.826 63.983 63.100 0.095 0.000 0.863 207 P CB 0.243 32.060 31.700 0.194 0.000 0.787 208 D N -0.263 120.177 120.400 0.067 0.000 2.117 208 D HA -0.134 4.508 4.640 0.003 0.000 0.197 208 D C 1.870 178.103 176.300 -0.112 0.000 0.987 208 D CA 1.223 55.232 54.000 0.014 0.000 0.829 208 D CB -0.396 40.468 40.800 0.106 0.000 0.961 208 D HN 0.201 nan 8.370 nan 0.000 0.460 209 K N 0.140 120.499 120.400 -0.069 0.000 2.167 209 K HA 0.105 4.426 4.320 0.003 0.000 0.203 209 K C 2.039 178.560 176.600 -0.132 0.000 1.052 209 K CA 0.736 56.972 56.287 -0.085 0.000 0.956 209 K CB 0.083 32.548 32.500 -0.058 0.000 0.735 209 K HN 0.028 nan 8.250 nan 0.000 0.451 210 A N 1.801 124.542 122.820 -0.131 0.000 1.873 210 A HA -0.091 4.231 4.320 0.003 0.000 0.215 210 A C 2.412 179.903 177.584 -0.156 0.000 1.186 210 A CA 1.766 53.701 52.037 -0.170 0.000 0.616 210 A CB -0.626 18.348 19.000 -0.043 0.000 0.823 210 A HN 0.293 nan 8.150 nan 0.000 0.442 211 A N -0.469 122.216 122.820 -0.226 0.000 1.940 211 A HA -0.185 4.137 4.320 0.003 0.000 0.219 211 A C 2.179 179.656 177.584 -0.179 0.000 1.176 211 A CA 1.982 53.812 52.037 -0.345 0.000 0.631 211 A CB -0.430 17.770 19.000 -1.333 0.000 0.814 211 A HN 0.365 nan 8.150 nan 0.000 0.446 212 K N -0.136 120.156 120.400 -0.181 0.000 2.009 212 K HA -0.121 4.200 4.320 0.003 0.000 0.210 212 K C 2.248 178.805 176.600 -0.070 0.000 1.049 212 K CA 1.545 57.776 56.287 -0.094 0.000 0.929 212 K CB -0.566 31.884 32.500 -0.084 0.000 0.714 212 K HN 0.398 nan 8.250 nan 0.000 0.440 213 A N 0.016 122.765 122.820 -0.118 0.000 1.933 213 A HA -0.102 4.220 4.320 0.003 0.000 0.218 213 A C 2.158 179.730 177.584 -0.019 0.000 1.175 213 A CA 1.192 53.151 52.037 -0.130 0.000 0.628 213 A CB -0.750 18.105 19.000 -0.242 0.000 0.814 213 A HN 0.339 nan 8.150 nan 0.000 0.444 214 F N 1.019 121.015 119.950 0.077 0.000 2.407 214 F HA -0.143 4.386 4.527 0.004 0.000 0.299 214 F C 2.788 178.667 175.800 0.131 0.000 1.097 214 F CA 0.816 58.926 58.000 0.183 0.000 1.422 214 F CB 0.006 39.072 39.000 0.110 0.000 1.067 214 F HN 0.377 nan 8.300 nan 0.000 0.539 215 S N -0.588 115.228 115.700 0.193 0.000 2.440 215 S HA -0.227 4.245 4.470 0.003 0.000 0.238 215 S C 1.369 175.997 174.600 0.046 0.000 1.010 215 S CA 1.496 59.761 58.200 0.109 0.000 0.972 215 S CB -0.520 62.714 63.200 0.057 0.000 0.774 215 S HN 0.334 nan 8.310 nan 0.000 0.501 216 D N 0.384 120.735 120.400 -0.081 0.000 2.350 216 D HA -0.007 4.635 4.640 0.003 0.000 0.216 216 D C 0.375 176.453 176.300 -0.369 0.000 0.968 216 D CA 0.938 54.746 54.000 -0.319 0.000 0.894 216 D CB -0.107 40.332 40.800 -0.602 0.000 0.909 216 D HN 0.730 nan 8.370 nan 0.000 0.520 217 Y N -0.902 119.479 120.300 0.134 0.000 2.610 217 Y HA 0.496 5.048 4.550 0.003 0.000 0.254 217 Y C 0.485 176.247 175.900 -0.230 0.000 1.110 217 Y CA -0.552 57.587 58.100 0.066 0.000 1.238 217 Y CB 0.891 39.393 38.460 0.070 0.000 1.322 217 Y HN -0.144 nan 8.280 nan 0.000 0.547 218 A N 0.138 122.927 122.820 -0.051 0.000 2.547 218 A HA 0.532 4.854 4.320 0.003 0.000 0.297 218 A C 0.010 177.557 177.584 -0.061 0.000 1.056 218 A CA -0.630 51.286 52.037 -0.200 0.000 0.688 218 A CB 1.306 20.283 19.000 -0.038 0.000 1.282 218 A HN 0.240 nan 8.150 nan 0.000 0.400 219 E N 0.756 120.894 120.200 -0.104 0.000 2.112 219 E HA 0.085 4.437 4.350 0.003 0.000 0.190 219 E C -0.320 176.304 176.600 0.040 0.000 0.979 219 E CA 1.079 57.487 56.400 0.013 0.000 0.814 219 E CB 0.140 29.823 29.700 -0.029 0.000 0.762 219 E HN 0.646 nan 8.360 nan 0.000 0.460 220 I N 1.655 122.207 120.570 -0.031 0.000 2.468 220 I HA 0.294 4.465 4.170 0.003 0.000 0.284 220 I C -0.889 175.338 176.117 0.183 0.000 1.038 220 I CA -0.447 60.913 61.300 0.101 0.000 1.083 220 I CB 1.809 39.801 38.000 -0.014 0.000 1.223 220 I HN -0.091 nan 8.210 nan 0.000 0.443 221 I N 6.782 127.499 120.570 0.246 0.000 2.362 221 I HA 0.362 4.533 4.170 0.003 0.000 0.289 221 I C -0.442 175.814 176.117 0.231 0.000 0.994 221 I CA -0.866 60.570 61.300 0.226 0.000 1.158 221 I CB 1.820 39.961 38.000 0.235 0.000 1.315 221 I HN 0.167 nan 8.210 nan 0.000 0.451 222 V N 7.183 127.158 119.914 0.102 0.000 2.350 222 V HA 0.327 4.449 4.120 0.003 0.000 0.276 222 V C -0.035 176.109 176.094 0.083 0.000 1.028 222 V CA -0.462 61.831 62.300 -0.012 0.000 0.860 222 V CB 1.375 33.056 31.823 -0.238 0.000 0.990 222 V HN 0.651 nan 8.190 nan 0.000 0.453 223 M N 6.486 126.185 119.600 0.166 0.000 2.036 223 M HA 0.444 4.925 4.480 0.003 0.000 0.337 223 M C -0.249 176.132 176.300 0.135 0.000 1.012 223 M CA -0.174 55.245 55.300 0.199 0.000 0.962 223 M CB 0.308 33.129 32.600 0.369 0.000 1.423 223 M HN 0.474 nan 8.290 nan 0.000 0.405 224 K N 3.780 124.234 120.400 0.090 0.000 2.202 224 K HA 0.342 4.663 4.320 0.003 0.000 0.264 224 K C 0.035 176.689 176.600 0.091 0.000 1.010 224 K CA -0.151 56.179 56.287 0.072 0.000 0.940 224 K CB 0.888 33.418 32.500 0.050 0.000 0.983 224 K HN 0.753 nan 8.250 nan 0.000 0.475 225 L N 1.619 122.896 121.223 0.090 0.000 3.016 225 L HA 0.194 4.535 4.340 0.003 0.000 0.267 225 L C 0.894 177.809 176.870 0.074 0.000 1.182 225 L CA -0.153 54.740 54.840 0.090 0.000 0.997 225 L CB 0.117 42.244 42.059 0.113 0.000 1.354 225 L HN 1.103 nan 8.230 nan 0.000 0.569 226 G N 1.464 110.305 108.800 0.068 0.000 2.512 226 G HA2 -0.279 3.683 3.960 0.003 0.000 0.254 226 G HA3 -0.279 3.683 3.960 0.003 0.000 0.254 226 G C -1.840 173.099 174.900 0.064 0.000 1.199 226 G CA -0.034 45.103 45.100 0.062 0.000 0.941 226 G HN 0.144 nan 8.290 nan 0.000 0.569 227 P HA -0.010 nan 4.420 nan 0.000 0.217 227 P C 1.682 179.025 177.300 0.070 0.000 1.148 227 P CA 1.884 65.023 63.100 0.065 0.000 0.828 227 P CB -0.123 31.612 31.700 0.059 0.000 0.783 228 K N -1.317 119.131 120.400 0.081 0.000 2.360 228 K HA 0.101 4.422 4.320 0.003 0.000 0.201 228 K C 1.343 178.042 176.600 0.166 0.000 1.046 228 K CA 0.858 57.217 56.287 0.120 0.000 0.945 228 K CB -0.340 32.228 32.500 0.114 0.000 0.750 228 K HN 0.270 nan 8.250 nan 0.000 0.464 229 G N 0.120 108.986 108.800 0.111 0.000 2.395 229 G HA2 0.164 4.126 3.960 0.003 0.000 0.201 229 G HA3 0.164 4.126 3.960 0.003 0.000 0.201 229 G C -1.539 173.410 174.900 0.082 0.000 1.206 229 G CA -0.503 44.626 45.100 0.048 0.000 1.210 229 G HN 0.416 nan 8.290 nan 0.000 0.557 230 A N -1.030 121.821 122.820 0.051 0.000 2.604 230 A HA 0.790 5.112 4.320 0.003 0.000 0.295 230 A C -1.093 176.526 177.584 0.058 0.000 1.067 230 A CA -0.196 51.876 52.037 0.058 0.000 0.683 230 A CB 1.102 20.096 19.000 -0.011 0.000 1.281 230 A HN 1.466 nan 8.150 nan 0.000 0.407 231 I N 1.113 121.728 120.570 0.076 0.000 2.433 231 I HA 0.557 4.728 4.170 0.003 0.000 0.292 231 I C -0.365 175.712 176.117 -0.067 0.000 1.001 231 I CA -1.118 60.160 61.300 -0.036 0.000 1.119 231 I CB 1.898 39.834 38.000 -0.108 0.000 1.289 231 I HN 0.406 nan 8.210 nan 0.000 0.438 232 V N 7.407 127.268 119.914 -0.088 0.000 2.427 232 V HA 0.449 4.571 4.120 0.003 0.000 0.286 232 V C -1.235 174.863 176.094 0.007 0.000 1.034 232 V CA -0.279 62.037 62.300 0.027 0.000 0.893 232 V CB 1.309 33.178 31.823 0.076 0.000 0.982 232 V HN 0.511 nan 8.190 nan 0.000 0.452 233 Y N 7.701 128.160 120.300 0.265 0.000 2.341 233 Y HA 0.731 5.282 4.550 0.003 0.000 0.338 233 Y C -0.365 175.751 175.900 0.360 0.000 0.965 233 Y CA -0.578 57.683 58.100 0.268 0.000 1.108 233 Y CB 1.715 40.281 38.460 0.175 0.000 1.180 233 Y HN 0.758 nan 8.280 nan 0.000 0.458 234 Y N -0.641 119.802 120.300 0.238 0.000 2.604 234 Y HA 0.413 4.966 4.550 0.004 0.000 0.331 234 Y C -0.530 175.452 175.900 0.137 0.000 1.158 234 Y CA -2.556 55.648 58.100 0.173 0.000 1.056 234 Y CB 0.899 39.461 38.460 0.170 0.000 1.330 234 Y HN 0.552 nan 8.280 nan 0.000 0.457 235 D N 2.358 122.782 120.400 0.040 0.000 2.720 235 D HA -0.118 4.524 4.640 0.003 0.000 0.229 235 D C 1.349 177.570 176.300 -0.132 0.000 1.198 235 D CA 2.684 56.649 54.000 -0.058 0.000 0.639 235 D CB -1.107 39.666 40.800 -0.045 0.000 1.003 235 D HN 1.886 nan 8.370 nan 0.000 0.411 236 G N 0.174 108.942 108.800 -0.053 0.000 2.200 236 G HA2 -0.380 3.582 3.960 0.003 0.000 0.267 236 G HA3 -0.380 3.582 3.960 0.003 0.000 0.267 236 G C 0.462 175.319 174.900 -0.071 0.000 0.993 236 G CA 1.055 46.135 45.100 -0.035 0.000 0.701 236 G HN 0.642 nan 8.290 nan 0.000 0.524 237 K N -0.474 119.813 120.400 -0.189 0.000 2.238 237 K HA 0.660 4.981 4.320 0.003 0.000 0.239 237 K C -0.109 176.456 176.600 -0.058 0.000 0.987 237 K CA -0.840 55.332 56.287 -0.192 0.000 0.857 237 K CB 1.844 34.092 32.500 -0.420 0.000 1.154 237 K HN 0.133 nan 8.250 nan 0.000 0.439 238 K N 1.817 122.218 120.400 0.002 0.000 2.427 238 K HA 0.284 4.605 4.320 0.003 0.000 0.252 238 K C -2.076 174.574 176.600 0.084 0.000 0.931 238 K CA -0.686 55.570 56.287 -0.052 0.000 0.793 238 K CB 1.323 33.794 32.500 -0.047 0.000 1.211 238 K HN 0.589 nan 8.250 nan 0.000 0.426 239 Y N 4.136 124.385 120.300 -0.085 0.000 2.331 239 Y HA 0.284 4.834 4.550 0.000 0.000 0.326 239 Y C -2.066 173.845 175.900 0.018 0.000 1.020 239 Y CA -0.938 57.175 58.100 0.021 0.000 1.136 239 Y CB 1.063 39.591 38.460 0.112 0.000 1.157 239 Y HN 0.633 nan 8.280 nan 0.000 0.444 240 Y N 4.967 124.868 120.300 -0.664 0.000 2.313 240 Y HA 0.595 5.148 4.550 0.005 0.000 0.332 240 Y C -0.589 174.788 175.900 -0.872 0.000 1.071 240 Y CA -0.117 57.635 58.100 -0.580 0.000 1.169 240 Y CB 1.226 39.501 38.460 -0.308 0.000 1.192 240 Y HN 0.590 nan 8.280 nan 0.000 0.487 241 S N 4.897 119.900 115.700 -1.160 0.000 2.659 241 S HA 0.407 4.879 4.470 0.003 0.000 0.312 241 S C -1.080 172.957 174.600 -0.940 0.000 1.114 241 S CA -0.759 56.919 58.200 -0.870 0.000 1.063 241 S CB 0.150 63.176 63.200 -0.290 0.000 0.996 241 S HN 0.842 nan 8.310 nan 0.000 0.478 242 S N 3.778 118.920 115.700 -0.930 0.000 2.584 242 S HA 0.683 5.155 4.470 0.003 0.000 0.273 242 S C 0.871 175.247 174.600 -0.374 0.000 1.311 242 S CA -0.441 57.377 58.200 -0.636 0.000 1.034 242 S CB 0.936 63.908 63.200 -0.380 0.000 0.939 242 S HN 0.895 nan 8.310 nan 0.000 0.513 243 G N 0.494 109.186 108.800 -0.181 0.000 2.651 243 G HA2 0.440 4.402 3.960 0.003 0.000 0.260 243 G HA3 0.440 4.402 3.960 0.003 0.000 0.260 243 G C -1.202 173.590 174.900 -0.180 0.000 1.216 243 G CA -0.530 44.525 45.100 -0.076 0.000 0.913 243 G HN 0.672 nan 8.290 nan 0.000 0.535 244 Y N -1.584 118.752 120.300 0.061 0.000 2.509 244 Y HA 0.430 4.995 4.550 0.025 0.000 0.341 244 Y C 0.319 176.263 175.900 0.073 0.000 1.038 244 Y CA -0.782 57.372 58.100 0.090 0.000 1.089 244 Y CB 2.224 40.789 38.460 0.176 0.000 1.241 244 Y HN 0.435 nan 8.280 nan 0.000 0.468 245 Q N 2.728 122.659 119.800 0.219 0.000 2.337 245 Q HA 0.558 4.900 4.340 0.003 0.000 0.255 245 Q C -1.395 174.688 176.000 0.138 0.000 0.997 245 Q CA -0.480 55.406 55.803 0.138 0.000 0.925 245 Q CB 0.538 29.328 28.738 0.088 0.000 1.212 245 Q HN 0.566 nan 8.270 nan 0.000 0.436 246 V N 1.768 121.752 119.914 0.116 0.000 3.078 246 V HA 0.815 4.937 4.120 0.003 0.000 0.311 246 V C -2.556 173.576 176.094 0.063 0.000 1.138 246 V CA -2.398 59.956 62.300 0.091 0.000 1.007 246 V CB 1.589 33.476 31.823 0.106 0.000 1.045 246 V HN 0.744 nan 8.190 nan 0.000 0.432 247 P HA 0.242 nan 4.420 nan 0.000 0.267 247 P C -0.458 176.872 177.300 0.050 0.000 1.209 247 P CA 0.138 63.260 63.100 0.037 0.000 0.763 247 P CB 0.927 32.645 31.700 0.030 0.000 0.816 248 V N 3.876 123.819 119.914 0.049 0.000 2.368 248 V HA 0.065 4.187 4.120 0.003 0.000 0.266 248 V C 1.582 177.774 176.094 0.162 0.000 1.045 248 V CA 0.181 62.537 62.300 0.093 0.000 0.899 248 V CB 0.780 32.660 31.823 0.095 0.000 1.006 248 V HN 0.579 nan 8.190 nan 0.000 0.470 249 E N 3.756 124.047 120.200 0.152 0.000 2.099 249 E HA 0.034 4.386 4.350 0.003 0.000 0.191 249 E C 0.206 176.883 176.600 0.129 0.000 0.962 249 E CA 0.689 57.194 56.400 0.176 0.000 0.826 249 E CB 0.419 30.171 29.700 0.086 0.000 0.788 249 E HN 0.722 nan 8.360 nan 0.000 0.461 250 D N -0.852 119.594 120.400 0.077 0.000 2.591 250 D HA 0.023 4.665 4.640 0.003 0.000 0.222 250 D C 0.359 176.684 176.300 0.041 0.000 1.360 250 D CA 0.058 54.073 54.000 0.025 0.000 0.967 250 D CB 1.617 42.404 40.800 -0.023 0.000 1.456 250 D HN -0.007 nan 8.370 nan 0.000 0.588 251 V N 1.131 121.083 119.914 0.064 0.000 3.380 251 V HA 0.184 4.305 4.120 0.003 0.000 0.268 251 V C 0.748 176.870 176.094 0.048 0.000 1.168 251 V CA 0.634 62.969 62.300 0.059 0.000 1.156 251 V CB -0.934 30.934 31.823 0.074 0.000 0.785 251 V HN 0.545 nan 8.190 nan 0.000 0.487 252 T N 2.378 116.963 114.554 0.052 0.000 2.871 252 T HA 0.451 4.803 4.350 0.003 0.000 0.296 252 T C 1.330 176.059 174.700 0.048 0.000 0.998 252 T CA 1.057 63.200 62.100 0.070 0.000 1.162 252 T CB 0.447 69.388 68.868 0.121 0.000 0.947 252 T HN 1.204 nan 8.240 nan 0.000 0.536 253 G N 2.075 110.903 108.800 0.046 0.000 2.213 253 G HA2 -0.219 3.742 3.960 0.003 0.000 0.226 253 G HA3 -0.219 3.742 3.960 0.003 0.000 0.226 253 G C 1.137 176.037 174.900 -0.001 0.000 0.992 253 G CA 0.191 45.306 45.100 0.025 0.000 0.632 253 G HN 0.982 nan 8.290 nan 0.000 0.511 254 A N 0.604 123.426 122.820 0.004 0.000 1.929 254 A HA 0.406 4.728 4.320 0.003 0.000 0.216 254 A C 2.712 180.280 177.584 -0.028 0.000 1.176 254 A CA 2.254 54.284 52.037 -0.012 0.000 0.628 254 A CB -0.923 18.081 19.000 0.007 0.000 0.816 254 A HN 1.568 nan 8.150 nan 0.000 0.444 255 G N -0.206 108.590 108.800 -0.006 0.000 2.422 255 G HA2 -0.179 3.783 3.960 0.003 0.000 0.218 255 G HA3 -0.179 3.783 3.960 0.003 0.000 0.218 255 G C 1.072 175.935 174.900 -0.063 0.000 1.140 255 G CA 1.129 46.224 45.100 -0.008 0.000 0.775 255 G HN 0.471 nan 8.290 nan 0.000 0.545 256 D N 1.264 121.619 120.400 -0.075 0.000 2.117 256 D HA -0.027 4.615 4.640 0.003 0.000 0.198 256 D C 2.852 178.874 176.300 -0.464 0.000 0.982 256 D CA 1.129 54.958 54.000 -0.287 0.000 0.828 256 D CB -0.517 40.258 40.800 -0.042 0.000 0.967 256 D HN 0.284 nan 8.370 nan 0.000 0.464 257 A N 1.309 123.997 122.820 -0.221 0.000 1.892 257 A HA -0.186 4.136 4.320 0.003 0.000 0.218 257 A C 2.306 179.779 177.584 -0.185 0.000 1.188 257 A CA 1.254 53.185 52.037 -0.178 0.000 0.631 257 A CB -0.975 17.964 19.000 -0.102 0.000 0.822 257 A HN 0.264 nan 8.150 nan 0.000 0.447 258 L N -0.701 120.433 121.223 -0.149 0.000 1.976 258 L HA -0.080 4.262 4.340 0.003 0.000 0.209 258 L C 2.625 179.424 176.870 -0.118 0.000 1.071 258 L CA 1.840 56.623 54.840 -0.095 0.000 0.746 258 L CB -0.782 41.242 42.059 -0.060 0.000 0.890 258 L HN 0.409 nan 8.230 nan 0.000 0.432 259 G N -1.032 107.625 108.800 -0.237 0.000 2.491 259 G HA2 -0.288 3.673 3.960 0.003 0.000 0.218 259 G HA3 -0.288 3.673 3.960 0.003 0.000 0.218 259 G C 1.437 176.160 174.900 -0.296 0.000 1.180 259 G CA 0.745 45.699 45.100 -0.244 0.000 0.774 259 G HN 0.580 nan 8.290 nan 0.000 0.562 260 G N -0.214 108.182 108.800 -0.674 0.000 2.408 260 G HA2 -0.078 3.884 3.960 0.003 0.000 0.217 260 G HA3 -0.078 3.884 3.960 0.003 0.000 0.217 260 G C 1.863 176.727 174.900 -0.059 0.000 1.150 260 G CA 1.721 46.654 45.100 -0.279 0.000 0.776 260 G HN 0.401 nan 8.290 nan 0.000 0.542 261 T N 0.820 115.305 114.554 -0.114 0.000 2.737 261 T HA -0.108 4.244 4.350 0.003 0.000 0.265 261 T C 1.930 176.579 174.700 -0.084 0.000 1.038 261 T CA 1.070 63.108 62.100 -0.102 0.000 1.144 261 T CB -0.310 68.510 68.868 -0.080 0.000 0.866 261 T HN 0.228 nan 8.240 nan 0.000 0.434 262 F N 1.928 121.794 119.950 -0.139 0.000 2.069 262 F HA -0.084 4.442 4.527 -0.002 0.000 0.298 262 F C 1.942 177.657 175.800 -0.142 0.000 1.113 262 F CA 1.243 59.173 58.000 -0.118 0.000 1.214 262 F CB -0.519 38.432 39.000 -0.081 0.000 0.978 262 F HN 0.039 nan 8.300 nan 0.000 0.474 263 L N -0.926 120.247 121.223 -0.083 0.000 2.046 263 L HA -0.238 4.103 4.340 0.003 0.000 0.208 263 L C 2.730 179.625 176.870 0.041 0.000 1.077 263 L CA 1.582 56.331 54.840 -0.152 0.000 0.747 263 L CB -1.068 41.025 42.059 0.057 0.000 0.896 263 L HN 0.207 nan 8.230 nan 0.000 0.432 264 S N -0.080 115.523 115.700 -0.163 0.000 2.371 264 S HA -0.050 4.421 4.470 0.003 0.000 0.224 264 S C 1.951 176.291 174.600 -0.433 0.000 1.029 264 S CA 0.862 58.666 58.200 -0.660 0.000 0.978 264 S CB -0.103 62.504 63.200 -0.987 0.000 0.833 264 S HN 0.291 nan 8.310 nan 0.000 0.466 265 L N 0.039 120.977 121.223 -0.475 0.000 2.201 265 L HA -0.041 4.301 4.340 0.003 0.000 0.212 265 L C 2.254 178.873 176.870 -0.419 0.000 1.105 265 L CA 1.280 55.730 54.840 -0.649 0.000 0.775 265 L CB -0.644 40.852 42.059 -0.938 0.000 0.913 265 L HN 0.444 nan 8.230 nan 0.000 0.440 266 Y N 0.156 120.132 120.300 -0.540 0.000 2.165 266 Y HA -0.328 4.223 4.550 0.001 0.000 0.286 266 Y C 2.155 177.812 175.900 -0.405 0.000 1.155 266 Y CA 1.797 59.595 58.100 -0.502 0.000 1.164 266 Y CB -0.320 37.767 38.460 -0.623 0.000 0.978 266 Y HN 0.070 nan 8.280 nan 0.000 0.513 267 Y N -0.287 119.975 120.300 -0.063 0.000 2.544 267 Y HA -0.000 4.550 4.550 0.001 0.000 0.286 267 Y C 1.684 177.507 175.900 -0.129 0.000 1.141 267 Y CA 0.322 58.381 58.100 -0.069 0.000 1.299 267 Y CB 0.119 38.633 38.460 0.090 0.000 1.030 267 Y HN -0.078 nan 8.280 nan 0.000 0.543 268 K N -0.112 120.247 120.400 -0.068 0.000 2.444 268 K HA 0.198 4.520 4.320 0.003 0.000 0.193 268 K C 1.259 177.889 176.600 0.051 0.000 1.024 268 K CA 0.678 56.951 56.287 -0.023 0.000 1.077 268 K CB -0.154 32.294 32.500 -0.087 0.000 0.833 268 K HN 0.342 nan 8.250 nan 0.000 0.517 269 G N 1.580 110.344 108.800 -0.060 0.000 2.160 269 G HA2 -0.272 3.690 3.960 0.003 0.000 0.244 269 G HA3 -0.272 3.690 3.960 0.003 0.000 0.244 269 G C -0.065 174.816 174.900 -0.032 0.000 1.022 269 G CA -0.340 44.699 45.100 -0.102 0.000 0.741 269 G HN 0.287 nan 8.290 nan 0.000 0.508 270 F N 1.087 120.859 119.950 -0.297 0.000 2.484 270 F HA 0.281 4.810 4.527 0.005 0.000 0.360 270 F C 1.320 176.958 175.800 -0.270 0.000 1.101 270 F CA -0.726 57.096 58.000 -0.296 0.000 1.251 270 F CB 0.612 39.394 39.000 -0.363 0.000 1.132 270 F HN 0.045 nan 8.300 nan 0.000 0.570 271 E N 3.120 123.240 120.200 -0.132 0.000 2.442 271 E HA -0.108 4.244 4.350 0.003 0.000 0.262 271 E C 0.913 177.459 176.600 -0.090 0.000 1.004 271 E CA -0.091 56.240 56.400 -0.116 0.000 0.928 271 E CB 0.710 30.335 29.700 -0.125 0.000 0.937 271 E HN 0.686 nan 8.360 nan 0.000 0.446 272 M N 2.986 122.508 119.600 -0.129 0.000 2.108 272 M HA -0.241 4.240 4.480 0.003 0.000 0.257 272 M C 1.517 177.826 176.300 0.015 0.000 1.071 272 M CA 1.959 57.177 55.300 -0.136 0.000 1.093 272 M CB -0.105 32.145 32.600 -0.583 0.000 1.345 272 M HN 0.497 nan 8.290 nan 0.000 0.403 273 E N -1.225 118.907 120.200 -0.114 0.000 2.152 273 E HA -0.193 4.159 4.350 0.003 0.000 0.192 273 E C 2.035 178.594 176.600 -0.068 0.000 0.983 273 E CA 0.912 57.123 56.400 -0.315 0.000 0.818 273 E CB -0.179 28.985 29.700 -0.893 0.000 0.758 273 E HN 0.505 nan 8.360 nan 0.000 0.467 274 K N 0.909 121.295 120.400 -0.023 0.000 2.031 274 K HA -0.070 4.251 4.320 0.003 0.000 0.205 274 K C 2.224 178.925 176.600 0.168 0.000 1.049 274 K CA 0.907 57.242 56.287 0.079 0.000 0.939 274 K CB -0.075 32.390 32.500 -0.059 0.000 0.717 274 K HN 0.046 nan 8.250 nan 0.000 0.438 275 A N 1.533 124.424 122.820 0.118 0.000 1.917 275 A HA -0.213 4.108 4.320 0.003 0.000 0.219 275 A C 2.044 179.822 177.584 0.323 0.000 1.182 275 A CA 1.568 53.628 52.037 0.039 0.000 0.633 275 A CB -0.656 18.194 19.000 -0.250 0.000 0.819 275 A HN 0.376 nan 8.150 nan 0.000 0.448 276 L N -0.158 121.356 121.223 0.484 0.000 2.056 276 L HA -0.121 4.221 4.340 0.003 0.000 0.207 276 L C 1.674 178.735 176.870 0.319 0.000 1.078 276 L CA 2.396 57.502 54.840 0.444 0.000 0.749 276 L CB -0.618 41.662 42.059 0.369 0.000 0.901 276 L HN 0.334 nan 8.230 nan 0.000 0.433 277 D N -1.389 119.226 120.400 0.359 0.000 2.097 277 D HA -0.228 4.414 4.640 0.003 0.000 0.195 277 D C 2.102 178.596 176.300 0.322 0.000 0.989 277 D CA 1.536 55.736 54.000 0.334 0.000 0.827 277 D CB -0.322 40.706 40.800 0.380 0.000 0.966 277 D HN 0.323 nan 8.370 nan 0.000 0.456 278 Y N 1.354 121.727 120.300 0.122 0.000 2.145 278 Y HA -0.102 4.456 4.550 0.013 0.000 0.286 278 Y C 2.524 178.410 175.900 -0.024 0.000 1.145 278 Y CA 0.746 58.868 58.100 0.037 0.000 1.148 278 Y CB -0.967 37.500 38.460 0.012 0.000 0.981 278 Y HN -0.077 nan 8.280 nan 0.000 0.507 279 A N 0.036 122.974 122.820 0.196 0.000 1.917 279 A HA -0.249 4.072 4.320 0.003 0.000 0.219 279 A C 2.249 179.847 177.584 0.023 0.000 1.182 279 A CA 2.182 54.278 52.037 0.098 0.000 0.633 279 A CB -1.221 17.889 19.000 0.183 0.000 0.819 279 A HN 0.419 nan 8.150 nan 0.000 0.448 280 I N -0.508 120.094 120.570 0.054 0.000 2.264 280 I HA -0.214 3.958 4.170 0.003 0.000 0.248 280 I C 2.365 178.445 176.117 -0.062 0.000 1.111 280 I CA 1.083 62.403 61.300 0.032 0.000 1.382 280 I CB -0.145 37.908 38.000 0.088 0.000 1.060 280 I HN 0.171 nan 8.210 nan 0.000 0.418 281 V N 0.548 120.342 119.914 -0.200 0.000 2.295 281 V HA -0.338 3.783 4.120 0.003 0.000 0.246 281 V C 2.666 178.480 176.094 -0.467 0.000 1.049 281 V CA 1.950 63.869 62.300 -0.635 0.000 1.024 281 V CB -1.339 29.998 31.823 -0.810 0.000 0.648 281 V HN 0.521 nan 8.190 nan 0.000 0.447 282 A N 0.943 123.603 122.820 -0.267 0.000 1.883 282 A HA -0.256 4.066 4.320 0.003 0.000 0.217 282 A C 2.552 180.051 177.584 -0.143 0.000 1.186 282 A CA 2.755 54.681 52.037 -0.185 0.000 0.624 282 A CB -0.885 18.040 19.000 -0.125 0.000 0.822 282 A HN 0.707 nan 8.150 nan 0.000 0.444 283 S N -1.241 114.394 115.700 -0.109 0.000 2.387 283 S HA -0.126 4.346 4.470 0.003 0.000 0.226 283 S C 1.860 176.430 174.600 -0.051 0.000 1.026 283 S CA 1.715 59.876 58.200 -0.066 0.000 0.972 283 S CB -1.169 62.008 63.200 -0.038 0.000 0.814 283 S HN 0.495 nan 8.310 nan 0.000 0.477 284 T N 3.456 117.966 114.554 -0.073 0.000 2.635 284 T HA -0.002 4.350 4.350 0.003 0.000 0.267 284 T C 1.715 176.381 174.700 -0.056 0.000 1.040 284 T CA 1.771 63.845 62.100 -0.043 0.000 1.156 284 T CB -0.672 68.141 68.868 -0.091 0.000 0.863 284 T HN 0.324 nan 8.240 nan 0.000 0.430 285 L N 0.815 121.958 121.223 -0.132 0.000 2.131 285 L HA -0.089 4.253 4.340 0.003 0.000 0.210 285 L C 2.534 179.379 176.870 -0.042 0.000 1.092 285 L CA 0.975 55.770 54.840 -0.074 0.000 0.759 285 L CB -0.609 41.385 42.059 -0.108 0.000 0.903 285 L HN 0.260 nan 8.230 nan 0.000 0.435 286 N N 0.045 118.715 118.700 -0.051 0.000 2.104 286 N HA -0.185 4.556 4.740 0.003 0.000 0.190 286 N C 1.754 177.255 175.510 -0.015 0.000 1.024 286 N CA 1.562 54.590 53.050 -0.036 0.000 0.853 286 N CB -0.042 38.422 38.487 -0.039 0.000 1.008 286 N HN 0.281 nan 8.380 nan 0.000 0.424 287 V N -1.794 118.123 119.914 0.005 0.000 3.141 287 V HA -0.020 4.102 4.120 0.003 0.000 0.265 287 V C 1.521 177.639 176.094 0.040 0.000 1.126 287 V CA 1.141 63.460 62.300 0.031 0.000 1.141 287 V CB -0.630 31.223 31.823 0.050 0.000 0.743 287 V HN 0.290 nan 8.190 nan 0.000 0.492 288 M N 0.844 120.460 119.600 0.026 0.000 2.556 288 M HA 0.404 4.886 4.480 0.003 0.000 0.245 288 M C 0.597 176.911 176.300 0.023 0.000 1.128 288 M CA 0.822 56.142 55.300 0.033 0.000 1.069 288 M CB 0.065 32.683 32.600 0.031 0.000 1.469 288 M HN 0.656 nan 8.290 nan 0.000 0.494 289 I N -3.132 117.439 120.570 0.001 0.000 3.074 289 I HA 0.497 4.669 4.170 0.003 0.000 0.310 289 I C -0.738 175.345 176.117 -0.057 0.000 1.153 289 I CA -1.307 59.981 61.300 -0.019 0.000 0.993 289 I CB 1.864 39.844 38.000 -0.034 0.000 1.237 289 I HN -0.142 nan 8.210 nan 0.000 0.443 290 R N 2.352 122.811 120.500 -0.069 0.000 2.267 290 R HA 0.627 4.969 4.340 0.003 0.000 0.319 290 R C -0.214 175.801 176.300 -0.474 0.000 1.067 290 R CA 0.074 56.095 56.100 -0.133 0.000 0.936 290 R CB 0.856 31.171 30.300 0.024 0.000 1.006 290 R HN 1.094 nan 8.270 nan 0.000 0.452 291 G N 2.726 111.158 108.800 -0.614 0.000 3.088 291 G HA2 -0.108 3.853 3.960 0.003 0.000 0.620 291 G HA3 -0.108 3.853 3.960 0.003 0.000 0.620 291 G C -0.637 174.064 174.900 -0.331 0.000 1.375 291 G CA -0.937 43.634 45.100 -0.881 0.000 1.016 291 G HN 0.560 nan 8.290 nan 0.000 0.590 292 D N 0.612 120.888 120.400 -0.207 0.000 2.317 292 D HA 0.063 4.705 4.640 0.003 0.000 0.211 292 D C 2.144 178.430 176.300 -0.024 0.000 0.966 292 D CA 1.306 55.267 54.000 -0.066 0.000 0.876 292 D CB 0.430 41.234 40.800 0.006 0.000 0.927 292 D HN 0.613 nan 8.370 nan 0.000 0.519 293 Q N -0.752 119.044 119.800 -0.006 0.000 2.210 293 Q HA 0.091 4.433 4.340 0.003 0.000 0.252 293 Q C 1.215 177.308 176.000 0.154 0.000 0.811 293 Q CA -0.100 55.773 55.803 0.118 0.000 0.953 293 Q CB 0.858 29.769 28.738 0.289 0.000 1.136 293 Q HN 0.174 nan 8.270 nan 0.000 0.491 294 E N 1.640 121.901 120.200 0.101 0.000 2.208 294 E HA -0.110 4.242 4.350 0.003 0.000 0.193 294 E C 0.757 177.407 176.600 0.084 0.000 0.988 294 E CA 0.960 57.452 56.400 0.153 0.000 0.828 294 E CB -0.057 29.696 29.700 0.088 0.000 0.763 294 E HN 0.342 nan 8.360 nan 0.000 0.478 295 N N 0.712 119.430 118.700 0.030 0.000 2.416 295 N HA 0.061 4.802 4.740 0.003 0.000 0.267 295 N C -0.332 175.170 175.510 -0.013 0.000 1.294 295 N CA -0.186 52.870 53.050 0.010 0.000 0.891 295 N CB -0.431 38.056 38.487 0.001 0.000 1.238 295 N HN -0.022 nan 8.380 nan 0.000 0.508 296 L N 1.676 122.898 121.223 -0.002 0.000 2.534 296 L HA 0.213 4.554 4.340 0.003 0.000 0.271 296 L C -1.819 175.030 176.870 -0.035 0.000 1.178 296 L CA -1.059 53.766 54.840 -0.024 0.000 0.907 296 L CB 0.233 42.289 42.059 -0.005 0.000 1.164 296 L HN 0.109 nan 8.230 nan 0.000 0.482 297 P HA 0.202 nan 4.420 nan 0.000 0.286 297 P C -0.374 176.890 177.300 -0.059 0.000 1.261 297 P CA -0.597 62.465 63.100 -0.063 0.000 0.821 297 P CB 1.181 32.822 31.700 -0.099 0.000 1.013 298 T N -1.264 113.264 114.554 -0.044 0.000 2.748 298 T HA 0.072 4.424 4.350 0.003 0.000 0.304 298 T C 1.350 176.032 174.700 -0.030 0.000 1.041 298 T CA 0.143 62.220 62.100 -0.039 0.000 1.033 298 T CB -0.754 68.100 68.868 -0.025 0.000 0.995 298 T HN 0.340 nan 8.240 nan 0.000 0.536 299 T N 0.246 114.797 114.554 -0.006 0.000 2.746 299 T HA -0.068 4.283 4.350 0.003 0.000 0.267 299 T C 1.942 176.690 174.700 0.080 0.000 1.039 299 T CA 1.380 63.523 62.100 0.071 0.000 1.142 299 T CB -0.348 68.577 68.868 0.095 0.000 0.866 299 T HN 0.629 nan 8.240 nan 0.000 0.444 300 K N 1.175 121.605 120.400 0.049 0.000 2.032 300 K HA -0.121 4.201 4.320 0.003 0.000 0.209 300 K C 1.967 178.572 176.600 0.009 0.000 1.048 300 K CA 1.427 57.737 56.287 0.038 0.000 0.927 300 K CB -0.313 32.202 32.500 0.025 0.000 0.712 300 K HN 0.173 nan 8.250 nan 0.000 0.441 301 D N -0.011 120.384 120.400 -0.009 0.000 2.144 301 D HA -0.124 4.518 4.640 0.003 0.000 0.199 301 D C 1.874 178.151 176.300 -0.038 0.000 0.984 301 D CA 1.054 55.044 54.000 -0.017 0.000 0.834 301 D CB -0.086 40.700 40.800 -0.024 0.000 0.955 301 D HN 0.244 nan 8.370 nan 0.000 0.465 302 I N 1.033 121.542 120.570 -0.103 0.000 2.226 302 I HA -0.237 3.934 4.170 0.003 0.000 0.245 302 I C 2.207 178.179 176.117 -0.243 0.000 1.100 302 I CA 1.142 62.300 61.300 -0.237 0.000 1.374 302 I CB -0.157 37.626 38.000 -0.361 0.000 1.057 302 I HN -0.009 nan 8.210 nan 0.000 0.413 303 E N 0.167 120.264 120.200 -0.173 0.000 2.072 303 E HA -0.172 4.180 4.350 0.003 0.000 0.191 303 E C 2.132 178.722 176.600 -0.017 0.000 0.985 303 E CA 1.789 58.136 56.400 -0.089 0.000 0.801 303 E CB -0.136 29.589 29.700 0.041 0.000 0.750 303 E HN 0.457 nan 8.360 nan 0.000 0.452 304 T N 1.254 115.809 114.554 0.002 0.000 2.684 304 T HA -0.207 4.144 4.350 0.003 0.000 0.267 304 T C 1.504 176.215 174.700 0.019 0.000 1.036 304 T CA 1.300 63.405 62.100 0.010 0.000 1.148 304 T CB -0.498 68.376 68.868 0.010 0.000 0.863 304 T HN 0.163 nan 8.240 nan 0.000 0.436 305 F N 1.816 121.689 119.950 -0.128 0.000 2.043 305 F HA -0.162 4.350 4.527 -0.025 0.000 0.297 305 F C 2.024 177.733 175.800 -0.150 0.000 1.118 305 F CA 1.412 59.316 58.000 -0.160 0.000 1.202 305 F CB -0.620 38.251 39.000 -0.215 0.000 0.965 305 F HN 0.046 nan 8.300 nan 0.000 0.482 306 L N 0.091 121.430 121.223 0.193 0.000 2.131 306 L HA -0.221 4.120 4.340 0.003 0.000 0.210 306 L C 2.667 179.547 176.870 0.016 0.000 1.092 306 L CA 1.734 56.646 54.840 0.120 0.000 0.759 306 L CB -0.706 41.390 42.059 0.062 0.000 0.903 306 L HN 0.212 nan 8.230 nan 0.000 0.435 307 R N 1.412 121.908 120.500 -0.008 0.000 2.092 307 R HA -0.135 4.207 4.340 0.003 0.000 0.231 307 R C 0.761 177.031 176.300 -0.050 0.000 1.119 307 R CA 1.507 57.598 56.100 -0.015 0.000 0.970 307 R CB 0.007 30.303 30.300 -0.006 0.000 0.864 307 R HN 0.467 nan 8.270 nan 0.000 0.440 308 E N 0.368 120.505 120.200 -0.105 0.000 3.351 308 E HA 0.236 4.588 4.350 0.003 0.000 0.220 308 E C -0.670 175.797 176.600 -0.223 0.000 1.150 308 E CA -0.329 55.993 56.400 -0.131 0.000 1.359 308 E CB 0.507 30.140 29.700 -0.112 0.000 1.365 308 E HN 0.174 nan 8.360 nan 0.000 0.434 309 M N 0.000 119.472 119.600 -0.214 0.000 2.572 309 M HA 0.000 4.482 4.480 0.003 0.000 0.227 309 M CA 0.000 55.133 55.300 -0.278 0.000 0.988 309 M CB 0.000 32.121 32.600 -0.798 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411