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 2ejv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRALAKLAPE EGLTLVDRPV PEPGPGEILV RVEAASICGT DLHIWKWDAW DATA SEQUENCE ARGRIRPPLV TGHEFSGVVE AVGPGVRRPQ VGDHVSLESH IVCHACPACR DATA SEQUENCE TGNYHVCLNT QILGVDRDGG FAEYVVVPAE NAWVNPKDLP FEVAAILEPF DATA SEQUENCE GNAVHTVYAG SGVSGKSVLI TGAGPIGLMA AMVVRASGAG PILVSDPNPY DATA SEQUENCE RLAFARPYAD RLVNPLEEDL LEVVRRVTGS GVEVLLEFSG NEAAIHQGLM DATA SEQUENCE ALIPGGEARI LGIPSDPIRF DLAGELVMRG ITAFGIAGRR LWQTWMQGTA DATA SEQUENCE LVYSGRVDLS PLLTHRLPLS RYREAFGLLA SGQAVKVILD PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.696 32.600 0.159 0.000 1.302 2 R N 3.472 124.008 120.500 0.061 0.000 2.390 2 R HA 0.848 5.188 4.340 0.000 0.000 0.291 2 R C -1.413 174.908 176.300 0.035 0.000 1.070 2 R CA 0.421 56.545 56.100 0.039 0.000 1.014 2 R CB 1.198 31.516 30.300 0.030 0.000 1.007 2 R HN 0.738 nan 8.270 nan 0.000 0.466 3 A N 4.320 127.158 122.820 0.029 0.000 2.549 3 A HA 0.440 4.760 4.320 0.000 0.000 0.297 3 A C -1.957 175.634 177.584 0.011 0.000 1.061 3 A CA -0.799 51.257 52.037 0.032 0.000 0.690 3 A CB 1.730 20.752 19.000 0.036 0.000 1.287 3 A HN 0.603 nan 8.150 nan 0.000 0.402 4 L N 1.625 122.866 121.223 0.030 0.000 2.287 4 L HA 0.864 5.204 4.340 0.000 0.000 0.287 4 L C 0.094 176.987 176.870 0.037 0.000 1.022 4 L CA 0.123 54.935 54.840 -0.047 0.000 0.814 4 L CB 0.960 42.954 42.059 -0.108 0.000 1.217 4 L HN 1.277 nan 8.230 nan 0.000 0.420 5 A N 4.135 126.944 122.820 -0.018 0.000 2.515 5 A HA 0.752 5.072 4.320 0.000 0.000 0.296 5 A C -1.353 176.233 177.584 0.004 0.000 1.094 5 A CA -0.836 51.217 52.037 0.026 0.000 0.718 5 A CB 1.401 20.411 19.000 0.018 0.000 1.307 5 A HN 0.551 nan 8.150 nan 0.000 0.408 6 K N 1.207 121.630 120.400 0.037 0.000 2.264 6 K HA 0.595 4.915 4.320 0.000 0.000 0.277 6 K C -0.449 176.130 176.600 -0.035 0.000 1.067 6 K CA -0.061 56.230 56.287 0.006 0.000 0.900 6 K CB 0.195 32.751 32.500 0.093 0.000 1.124 6 K HN 0.550 nan 8.250 nan 0.000 0.469 7 L N 2.241 123.412 121.223 -0.086 0.000 2.554 7 L HA 0.439 4.779 4.340 0.000 0.000 0.225 7 L C 0.322 177.118 176.870 -0.125 0.000 1.104 7 L CA -0.019 54.771 54.840 -0.083 0.000 0.866 7 L CB 0.379 42.395 42.059 -0.072 0.000 1.047 7 L HN 0.704 nan 8.230 nan 0.000 0.468 8 A N -1.075 121.614 122.820 -0.220 0.000 2.612 8 A HA 0.609 4.929 4.320 0.000 0.000 0.293 8 A C -2.615 174.629 177.584 -0.567 0.000 1.075 8 A CA -0.977 50.893 52.037 -0.279 0.000 0.680 8 A CB 0.636 19.501 19.000 -0.224 0.000 1.279 8 A HN -0.226 nan 8.150 nan 0.000 0.411 9 P HA 0.120 nan 4.420 nan 0.000 0.232 9 P C -0.640 175.908 177.300 -1.254 0.000 1.606 9 P CA 1.002 63.571 63.100 -0.885 0.000 1.105 9 P CB -0.604 31.037 31.700 -0.100 0.000 1.919 10 E N -1.508 117.672 120.200 -1.701 0.000 2.456 10 E HA 0.659 5.009 4.350 0.000 0.000 0.278 10 E C -0.477 175.681 176.600 -0.737 0.000 1.034 10 E CA -1.177 54.601 56.400 -1.037 0.000 0.846 10 E CB 0.624 30.017 29.700 -0.510 0.000 1.460 10 E HN -0.032 nan 8.360 nan 0.000 0.463 11 E N 0.116 120.116 120.200 -0.333 0.000 2.409 11 E HA 0.487 4.837 4.350 0.000 0.000 0.257 11 E C 0.821 177.175 176.600 -0.410 0.000 1.150 11 E CA 0.148 56.403 56.400 -0.243 0.000 0.942 11 E CB -0.234 29.331 29.700 -0.225 0.000 0.979 11 E HN 1.343 nan 8.360 nan 0.000 0.447 12 G N -1.113 107.275 108.800 -0.686 0.000 2.855 12 G HA2 0.024 3.985 3.960 0.000 0.000 0.352 12 G HA3 0.024 3.985 3.960 0.000 0.000 0.352 12 G C -0.205 174.517 174.900 -0.296 0.000 1.415 12 G CA -0.121 44.450 45.100 -0.882 0.000 0.871 12 G HN 1.171 nan 8.290 nan 0.000 0.543 13 L N -0.709 120.477 121.223 -0.062 0.000 2.350 13 L HA 0.789 5.129 4.340 0.000 0.000 0.260 13 L C 0.092 176.897 176.870 -0.107 0.000 1.015 13 L CA -1.049 53.761 54.840 -0.051 0.000 0.821 13 L CB 2.699 44.698 42.059 -0.101 0.000 1.370 13 L HN 0.730 nan 8.230 nan 0.000 0.416 14 T N 1.937 116.405 114.554 -0.143 0.000 2.812 14 T HA 0.377 4.727 4.350 0.000 0.000 0.282 14 T C -0.623 173.997 174.700 -0.132 0.000 0.990 14 T CA -0.406 61.637 62.100 -0.095 0.000 0.960 14 T CB 1.843 70.680 68.868 -0.052 0.000 0.948 14 T HN 0.237 nan 8.240 nan 0.000 0.438 15 L N 6.294 127.465 121.223 -0.087 0.000 2.407 15 L HA 0.443 4.783 4.340 0.000 0.000 0.282 15 L C 0.187 177.055 176.870 -0.002 0.000 1.110 15 L CA 0.098 54.909 54.840 -0.048 0.000 0.863 15 L CB -0.470 41.641 42.059 0.087 0.000 1.207 15 L HN 0.586 nan 8.230 nan 0.000 0.454 16 V N 1.561 121.468 119.914 -0.010 0.000 3.369 16 V HA 0.681 4.801 4.120 0.000 0.000 0.301 16 V C -0.554 175.549 176.094 0.015 0.000 1.184 16 V CA -0.845 61.458 62.300 0.004 0.000 1.013 16 V CB 1.864 33.687 31.823 -0.001 0.000 1.230 16 V HN 0.722 nan 8.190 nan 0.000 0.464 17 D N 0.631 121.041 120.400 0.017 0.000 2.476 17 D HA 0.360 5.000 4.640 0.000 0.000 0.251 17 D C -0.912 175.401 176.300 0.021 0.000 1.291 17 D CA -0.515 53.499 54.000 0.023 0.000 0.939 17 D CB 1.594 42.408 40.800 0.023 0.000 1.221 17 D HN 0.559 nan 8.370 nan 0.000 0.567 18 R N 2.621 123.138 120.500 0.028 0.000 2.758 18 R HA 0.584 4.924 4.340 0.000 0.000 0.265 18 R C -2.247 174.068 176.300 0.025 0.000 1.016 18 R CA -1.725 54.389 56.100 0.024 0.000 1.040 18 R CB 0.992 31.308 30.300 0.027 0.000 1.152 18 R HN 0.370 nan 8.270 nan 0.000 0.503 19 P HA 0.124 nan 4.420 nan 0.000 0.278 19 P C -0.194 177.103 177.300 -0.005 0.000 1.238 19 P CA -0.409 62.691 63.100 0.000 0.000 0.794 19 P CB 0.744 32.440 31.700 -0.006 0.000 0.955 20 V N 5.313 125.203 119.914 -0.041 0.000 2.458 20 V HA 0.037 4.157 4.120 0.000 0.000 0.287 20 V C -1.171 174.880 176.094 -0.071 0.000 1.009 20 V CA -0.687 61.558 62.300 -0.092 0.000 1.091 20 V CB -0.482 31.169 31.823 -0.287 0.000 0.960 20 V HN 0.646 nan 8.190 nan 0.000 0.476 21 P HA 0.217 nan 4.420 nan 0.000 0.272 21 P C -0.454 176.831 177.300 -0.025 0.000 1.230 21 P CA -0.294 62.801 63.100 -0.008 0.000 0.788 21 P CB 1.068 32.783 31.700 0.026 0.000 0.949 22 E N 1.931 122.123 120.200 -0.013 0.000 2.183 22 E HA 0.346 4.696 4.350 0.000 0.000 0.271 22 E C -2.030 174.575 176.600 0.008 0.000 0.919 22 E CA -1.955 54.437 56.400 -0.014 0.000 0.781 22 E CB 1.435 31.125 29.700 -0.017 0.000 1.140 22 E HN 0.439 nan 8.360 nan 0.000 0.402 23 P HA 0.198 nan 4.420 nan 0.000 0.278 23 P C -0.451 176.862 177.300 0.021 0.000 1.238 23 P CA -0.218 62.899 63.100 0.028 0.000 0.794 23 P CB 1.579 33.300 31.700 0.036 0.000 0.955 24 G N 1.786 110.601 108.800 0.025 0.000 3.119 24 G HA2 0.527 4.487 3.960 0.000 0.000 0.206 24 G HA3 0.527 4.487 3.960 0.000 0.000 0.206 24 G C -2.885 172.028 174.900 0.022 0.000 1.313 24 G CA -1.876 43.236 45.100 0.020 0.000 1.010 24 G HN 0.257 nan 8.290 nan 0.000 0.578 25 P HA 0.173 nan 4.420 nan 0.000 0.258 25 P C 0.742 178.056 177.300 0.024 0.000 1.172 25 P CA 1.849 64.960 63.100 0.018 0.000 0.762 25 P CB 0.567 32.276 31.700 0.016 0.000 0.764 26 G N 1.991 110.803 108.800 0.021 0.000 2.179 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 26 G C -0.093 174.830 174.900 0.039 0.000 1.010 26 G CA -0.070 45.046 45.100 0.027 0.000 0.736 26 G HN 0.550 nan 8.290 nan 0.000 0.513 27 E N -0.895 119.328 120.200 0.039 0.000 2.378 27 E HA 0.791 5.141 4.350 0.000 0.000 0.265 27 E C 0.308 176.938 176.600 0.050 0.000 0.932 27 E CA -0.789 55.642 56.400 0.052 0.000 0.795 27 E CB 2.127 31.859 29.700 0.053 0.000 1.296 27 E HN 0.609 nan 8.360 nan 0.000 0.438 28 I N -1.676 118.934 120.570 0.066 0.000 2.969 28 I HA 0.547 4.717 4.170 0.000 0.000 0.307 28 I C -1.621 174.551 176.117 0.092 0.000 1.149 28 I CA -1.331 60.010 61.300 0.070 0.000 1.008 28 I CB 1.691 39.733 38.000 0.069 0.000 1.232 28 I HN 0.334 nan 8.210 nan 0.000 0.435 29 L N 4.865 126.145 121.223 0.095 0.000 2.280 29 L HA 0.625 4.965 4.340 0.000 0.000 0.287 29 L C -0.955 176.018 176.870 0.171 0.000 1.023 29 L CA -0.361 54.555 54.840 0.126 0.000 0.819 29 L CB 1.464 43.577 42.059 0.090 0.000 1.212 29 L HN 0.517 nan 8.230 nan 0.000 0.420 30 V N 5.730 125.764 119.914 0.200 0.000 2.427 30 V HA 0.478 4.598 4.120 0.000 0.000 0.286 30 V C 0.274 176.459 176.094 0.153 0.000 1.034 30 V CA -0.705 61.708 62.300 0.189 0.000 0.893 30 V CB 1.456 33.423 31.823 0.240 0.000 0.982 30 V HN 0.728 nan 8.190 nan 0.000 0.452 31 R N 4.145 124.673 120.500 0.047 0.000 2.287 31 R HA 0.419 4.759 4.340 0.000 0.000 0.327 31 R C -0.783 175.362 176.300 -0.258 0.000 1.109 31 R CA -0.430 55.505 56.100 -0.275 0.000 1.013 31 R CB 0.688 30.850 30.300 -0.231 0.000 1.126 31 R HN 0.615 nan 8.270 nan 0.000 0.503 32 V N 4.446 124.228 119.914 -0.220 0.000 2.720 32 V HA -0.087 4.033 4.120 0.000 0.000 0.307 32 V C 1.139 177.088 176.094 -0.241 0.000 1.071 32 V CA 0.737 62.962 62.300 -0.125 0.000 1.199 32 V CB 1.002 32.775 31.823 -0.084 0.000 0.900 32 V HN 0.833 nan 8.190 nan 0.000 0.494 33 E N 2.203 122.233 120.200 -0.283 0.000 2.434 33 E HA 0.425 4.775 4.350 0.000 0.000 0.207 33 E C 0.367 176.873 176.600 -0.155 0.000 0.929 33 E CA 0.758 56.900 56.400 -0.430 0.000 1.001 33 E CB 1.449 30.416 29.700 -1.222 0.000 1.016 33 E HN 0.818 nan 8.360 nan 0.000 0.502 34 A N 0.506 123.324 122.820 -0.005 0.000 2.594 34 A HA 0.738 5.058 4.320 0.000 0.000 0.296 34 A C -1.508 176.183 177.584 0.179 0.000 1.061 34 A CA -0.023 52.070 52.037 0.093 0.000 0.689 34 A CB 1.534 20.620 19.000 0.144 0.000 1.280 34 A HN 0.046 nan 8.150 nan 0.000 0.406 35 A N 0.320 123.250 122.820 0.184 0.000 2.556 35 A HA 0.981 5.301 4.320 0.000 0.000 0.294 35 A C -0.255 177.457 177.584 0.213 0.000 1.091 35 A CA 0.049 52.256 52.037 0.285 0.000 0.704 35 A CB 1.603 20.857 19.000 0.424 0.000 1.300 35 A HN 2.041 nan 8.150 nan 0.000 0.406 36 S N -0.679 115.150 115.700 0.215 0.000 2.704 36 S HA 0.882 5.352 4.470 0.000 0.000 0.296 36 S C -1.123 173.537 174.600 0.100 0.000 1.138 36 S CA -0.517 57.740 58.200 0.095 0.000 0.875 36 S CB 0.853 64.069 63.200 0.025 0.000 1.151 36 S HN 0.651 nan 8.310 nan 0.000 0.500 37 I N 1.286 121.836 120.570 -0.033 0.000 2.785 37 I HA 0.637 4.807 4.170 0.000 0.000 0.302 37 I C -0.242 175.807 176.117 -0.113 0.000 1.069 37 I CA -0.840 60.412 61.300 -0.079 0.000 1.045 37 I CB 2.017 39.820 38.000 -0.327 0.000 1.236 37 I HN 0.921 nan 8.210 nan 0.000 0.429 38 C N 0.724 119.987 119.300 -0.062 0.000 3.318 38 C HA 0.694 5.154 4.460 0.000 0.000 0.329 38 C C 1.641 176.607 174.990 -0.041 0.000 1.449 38 C CA 0.050 59.045 59.018 -0.039 0.000 1.397 38 C CB 0.889 28.651 27.740 0.038 0.000 1.810 38 C HN 0.977 nan 8.230 nan 0.000 0.449 39 G N 0.655 109.399 108.800 -0.093 0.000 2.507 39 G HA2 -0.113 3.847 3.960 0.000 0.000 0.221 39 G HA3 -0.113 3.847 3.960 0.000 0.000 0.221 39 G C 1.186 175.904 174.900 -0.303 0.000 1.119 39 G CA 2.028 46.999 45.100 -0.216 0.000 0.751 39 G HN 0.951 nan 8.290 nan 0.000 0.574 40 T N 0.934 115.408 114.554 -0.133 0.000 2.708 40 T HA -0.086 4.264 4.350 0.000 0.000 0.266 40 T C 2.007 176.796 174.700 0.148 0.000 1.037 40 T CA 1.377 63.399 62.100 -0.131 0.000 1.146 40 T CB -0.277 68.521 68.868 -0.117 0.000 0.865 40 T HN 0.244 nan 8.240 nan 0.000 0.435 41 D N 0.989 121.570 120.400 0.302 0.000 2.178 41 D HA -0.059 4.581 4.640 0.000 0.000 0.201 41 D C 2.069 178.701 176.300 0.554 0.000 0.980 41 D CA 0.596 54.888 54.000 0.485 0.000 0.842 41 D CB -0.313 40.776 40.800 0.481 0.000 0.948 41 D HN 0.177 nan 8.370 nan 0.000 0.472 42 L N 1.220 122.631 121.223 0.314 0.000 2.017 42 L HA -0.168 4.172 4.340 0.000 0.000 0.208 42 L C 2.131 179.246 176.870 0.408 0.000 1.073 42 L CA 1.837 56.888 54.840 0.352 0.000 0.745 42 L CB -0.863 41.243 42.059 0.078 0.000 0.894 42 L HN 0.055 nan 8.230 nan 0.000 0.432 43 H N -0.115 119.128 119.070 0.289 0.000 2.353 43 H HA -0.137 4.419 4.556 0.000 0.000 0.298 43 H C 2.379 177.961 175.328 0.422 0.000 1.103 43 H CA 2.200 58.425 56.048 0.295 0.000 1.293 43 H CB -0.350 29.534 29.762 0.202 0.000 1.372 43 H HN 0.410 nan 8.280 nan 0.000 0.501 44 I N -0.470 120.485 120.570 0.642 0.000 2.179 44 I HA -0.290 3.880 4.170 0.000 0.000 0.242 44 I C 2.784 179.249 176.117 0.581 0.000 1.088 44 I CA 0.974 62.636 61.300 0.603 0.000 1.357 44 I CB -0.427 37.923 38.000 0.584 0.000 1.051 44 I HN 0.346 nan 8.210 nan 0.000 0.409 45 W N 3.173 124.673 121.300 0.335 0.000 2.301 45 W HA -0.302 4.358 4.660 0.000 0.000 0.325 45 W C 2.243 178.899 176.519 0.228 0.000 1.250 45 W CA 1.779 59.229 57.345 0.176 0.000 1.261 45 W CB -0.193 29.385 29.460 0.196 0.000 1.157 45 W HN 0.074 nan 8.180 nan 0.000 0.473 46 K N -0.541 120.081 120.400 0.370 0.000 2.362 46 K HA -0.216 4.104 4.320 0.000 0.000 0.200 46 K C 0.671 177.444 176.600 0.288 0.000 1.046 46 K CA 0.937 57.356 56.287 0.220 0.000 0.952 46 K CB -0.558 32.119 32.500 0.295 0.000 0.753 46 K HN 0.262 nan 8.250 nan 0.000 0.466 47 W N 3.428 124.800 121.300 0.120 0.000 6.190 47 W HA -0.226 4.434 4.660 0.000 0.000 0.423 47 W C -1.012 175.562 176.519 0.092 0.000 1.680 47 W CA 0.716 58.114 57.345 0.089 0.000 1.036 47 W CB -1.424 28.037 29.460 0.003 0.000 2.908 47 W HN 0.276 nan 8.180 nan 0.000 1.429 48 D N 0.512 120.902 120.400 -0.017 0.000 2.539 48 D HA 0.648 5.288 4.640 0.000 0.000 0.280 48 D C 1.369 177.545 176.300 -0.207 0.000 1.208 48 D CA 0.251 54.224 54.000 -0.046 0.000 1.088 48 D CB -0.357 40.495 40.800 0.088 0.000 1.149 48 D HN -0.028 nan 8.370 nan 0.000 0.596 49 A N -0.637 122.113 122.820 -0.117 0.000 1.842 49 A HA -0.185 4.135 4.320 0.000 0.000 0.217 49 A C 2.001 179.469 177.584 -0.193 0.000 1.206 49 A CA 2.325 54.275 52.037 -0.144 0.000 0.630 49 A CB -1.857 17.101 19.000 -0.070 0.000 0.839 49 A HN 0.756 nan 8.150 nan 0.000 0.447 50 W N 0.331 121.458 121.300 -0.289 0.000 2.289 50 W HA -0.302 4.358 4.660 0.000 0.000 0.331 50 W C 2.618 178.966 176.519 -0.284 0.000 1.283 50 W CA 3.328 60.498 57.345 -0.291 0.000 1.252 50 W CB -0.744 28.461 29.460 -0.425 0.000 1.153 50 W HN 0.453 nan 8.180 nan 0.000 0.467 51 A N 0.467 123.172 122.820 -0.192 0.000 1.873 51 A HA -0.281 4.039 4.320 0.000 0.000 0.218 51 A C 2.076 179.129 177.584 -0.885 0.000 1.193 51 A CA 2.407 54.157 52.037 -0.478 0.000 0.629 51 A CB -1.109 17.785 19.000 -0.176 0.000 0.826 51 A HN 0.464 nan 8.150 nan 0.000 0.447 52 R N -1.177 118.701 120.500 -1.037 0.000 2.096 52 R HA -0.158 4.182 4.340 0.000 0.000 0.240 52 R C 1.841 177.834 176.300 -0.512 0.000 1.139 52 R CA 1.285 56.811 56.100 -0.957 0.000 0.952 52 R CB -0.626 29.285 30.300 -0.647 0.000 0.854 52 R HN 0.520 nan 8.270 nan 0.000 0.436 53 G N -0.302 108.224 108.800 -0.456 0.000 3.496 53 G HA2 0.016 3.976 3.960 0.000 0.000 0.273 53 G HA3 0.016 3.976 3.960 0.000 0.000 0.273 53 G C 0.886 175.534 174.900 -0.420 0.000 1.279 53 G CA -0.253 44.639 45.100 -0.346 0.000 1.041 53 G HN 0.128 nan 8.290 nan 0.000 0.539 54 R N -1.031 119.165 120.500 -0.508 0.000 2.834 54 R HA 0.159 4.499 4.340 0.000 0.000 0.129 54 R C 0.082 176.168 176.300 -0.357 0.000 0.870 54 R CA 0.042 55.826 56.100 -0.527 0.000 1.989 54 R CB -0.014 29.692 30.300 -0.990 0.000 1.647 54 R HN 0.085 nan 8.270 nan 0.000 0.512 55 I N 3.545 123.925 120.570 -0.316 0.000 2.395 55 I HA 0.369 4.539 4.170 0.000 0.000 0.289 55 I C -0.238 175.926 176.117 0.077 0.000 1.023 55 I CA -0.288 60.977 61.300 -0.058 0.000 1.350 55 I CB 1.210 39.277 38.000 0.111 0.000 1.409 55 I HN 0.110 nan 8.210 nan 0.000 0.507 56 R N 6.343 126.887 120.500 0.072 0.000 2.575 56 R HA 0.387 4.727 4.340 0.000 0.000 0.281 56 R C -2.425 173.924 176.300 0.082 0.000 1.272 56 R CA -1.835 54.310 56.100 0.076 0.000 1.417 56 R CB 0.345 30.663 30.300 0.029 0.000 1.121 56 R HN 0.321 nan 8.270 nan 0.000 0.583 57 P HA 0.035 nan 4.420 nan 0.000 0.267 57 P C -2.145 175.168 177.300 0.022 0.000 1.201 57 P CA -0.619 62.509 63.100 0.046 0.000 0.775 57 P CB 0.156 31.846 31.700 -0.016 0.000 0.854 58 P HA 0.307 nan 4.420 nan 0.000 0.279 58 P C -1.408 175.912 177.300 0.033 0.000 1.239 58 P CA -0.142 62.965 63.100 0.011 0.000 0.789 58 P CB 0.806 32.508 31.700 0.002 0.000 0.933 59 L N 3.458 124.708 121.223 0.045 0.000 2.543 59 L HA 0.320 4.660 4.340 0.000 0.000 0.265 59 L C -1.374 175.539 176.870 0.071 0.000 0.945 59 L CA -0.759 54.119 54.840 0.063 0.000 0.869 59 L CB 2.167 44.280 42.059 0.090 0.000 1.294 59 L HN 0.062 nan 8.230 nan 0.000 0.405 60 V N 4.093 124.041 119.914 0.058 0.000 2.408 60 V HA 0.438 4.558 4.120 0.000 0.000 0.267 60 V C 0.890 177.018 176.094 0.058 0.000 1.047 60 V CA 0.314 62.651 62.300 0.062 0.000 0.937 60 V CB 0.932 32.774 31.823 0.032 0.000 0.999 60 V HN 0.961 nan 8.190 nan 0.000 0.472 61 T N 1.742 116.366 114.554 0.116 0.000 2.814 61 T HA 0.738 5.088 4.350 0.000 0.000 0.284 61 T C 0.379 174.791 174.700 -0.481 0.000 0.998 61 T CA -0.037 62.086 62.100 0.038 0.000 0.935 61 T CB 1.452 70.477 68.868 0.262 0.000 1.167 61 T HN 1.871 nan 8.240 nan 0.000 0.545 62 G N 0.981 109.338 108.800 -0.738 0.000 3.444 62 G HA2 0.094 4.054 3.960 0.000 0.000 0.685 62 G HA3 0.094 4.054 3.960 0.000 0.000 0.685 62 G C -0.130 174.587 174.900 -0.304 0.000 1.145 62 G CA -0.064 44.193 45.100 -1.404 0.000 0.973 62 G HN 1.399 nan 8.290 nan 0.000 0.525 63 H N 0.193 119.233 119.070 -0.051 0.000 3.170 63 H HA 0.285 4.841 4.556 0.000 0.000 0.264 63 H C 0.164 175.649 175.328 0.262 0.000 1.113 63 H CA 0.370 56.557 56.048 0.232 0.000 1.194 63 H CB 1.128 30.990 29.762 0.168 0.000 1.553 63 H HN 0.540 nan 8.280 nan 0.000 0.538 64 E N 1.740 121.892 120.200 -0.081 0.000 2.103 64 E HA 0.377 4.727 4.350 0.000 0.000 0.254 64 E C -1.278 175.460 176.600 0.230 0.000 0.940 64 E CA -0.630 55.779 56.400 0.015 0.000 0.771 64 E CB 0.833 30.475 29.700 -0.095 0.000 1.153 64 E HN 0.341 nan 8.360 nan 0.000 0.428 65 F N -0.795 119.198 119.950 0.072 0.000 2.668 65 F HA 0.724 5.251 4.527 0.000 0.000 0.309 65 F C -0.757 175.129 175.800 0.144 0.000 1.117 65 F CA -1.051 57.008 58.000 0.097 0.000 0.951 65 F CB 1.639 40.681 39.000 0.069 0.000 1.323 65 F HN 0.074 nan 8.300 nan 0.000 0.451 66 S N 0.195 116.080 115.700 0.308 0.000 2.627 66 S HA 0.980 5.450 4.470 0.000 0.000 0.283 66 S C -0.625 174.119 174.600 0.239 0.000 1.127 66 S CA 0.063 58.418 58.200 0.258 0.000 0.863 66 S CB 1.701 65.096 63.200 0.325 0.000 1.121 66 S HN 1.877 nan 8.310 nan 0.000 0.479 67 G N 0.493 109.419 108.800 0.210 0.000 2.341 67 G HA2 0.455 4.415 3.960 0.000 0.000 0.299 67 G HA3 0.455 4.415 3.960 0.000 0.000 0.299 67 G C -1.935 172.988 174.900 0.038 0.000 1.274 67 G CA -0.154 44.913 45.100 -0.056 0.000 0.853 67 G HN 0.940 nan 8.290 nan 0.000 0.493 68 V N 0.070 119.938 119.914 -0.076 0.000 2.630 68 V HA 0.533 4.653 4.120 0.000 0.000 0.305 68 V C 0.335 176.485 176.094 0.092 0.000 1.046 68 V CA -0.719 61.608 62.300 0.046 0.000 0.934 68 V CB 1.751 33.568 31.823 -0.011 0.000 1.003 68 V HN 0.641 nan 8.190 nan 0.000 0.451 69 V N 3.500 123.490 119.914 0.127 0.000 2.397 69 V HA 0.096 4.216 4.120 0.000 0.000 0.262 69 V C 1.149 177.308 176.094 0.108 0.000 1.047 69 V CA 0.250 62.618 62.300 0.113 0.000 1.003 69 V CB 0.622 32.501 31.823 0.093 0.000 1.037 69 V HN 1.066 nan 8.190 nan 0.000 0.480 70 E N 4.645 124.920 120.200 0.126 0.000 2.033 70 E HA 0.217 4.567 4.350 0.000 0.000 0.189 70 E C 0.711 177.357 176.600 0.077 0.000 0.979 70 E CA 1.214 57.689 56.400 0.125 0.000 0.802 70 E CB 0.262 30.083 29.700 0.202 0.000 0.763 70 E HN 0.855 nan 8.360 nan 0.000 0.449 71 A N -0.565 122.294 122.820 0.065 0.000 2.609 71 A HA 0.612 4.932 4.320 0.000 0.000 0.291 71 A C -1.105 176.503 177.584 0.040 0.000 1.096 71 A CA -0.342 51.718 52.037 0.038 0.000 0.684 71 A CB 1.452 20.461 19.000 0.016 0.000 1.282 71 A HN 0.344 nan 8.150 nan 0.000 0.412 72 V N -1.308 118.622 119.914 0.027 0.000 3.046 72 V HA 0.971 5.091 4.120 0.000 0.000 0.316 72 V C 0.573 176.678 176.094 0.019 0.000 1.104 72 V CA -0.170 62.145 62.300 0.026 0.000 1.006 72 V CB 1.221 33.055 31.823 0.019 0.000 1.058 72 V HN 1.759 nan 8.190 nan 0.000 0.440 73 G N 1.221 110.033 108.800 0.021 0.000 2.634 73 G HA2 0.516 4.476 3.960 0.000 0.000 0.255 73 G HA3 0.516 4.476 3.960 0.000 0.000 0.255 73 G C -2.381 172.526 174.900 0.011 0.000 1.205 73 G CA -1.169 43.941 45.100 0.017 0.000 0.884 73 G HN 0.835 nan 8.290 nan 0.000 0.549 74 P HA 0.139 nan 4.420 nan 0.000 0.267 74 P C 0.808 178.110 177.300 0.004 0.000 1.205 74 P CA 1.186 64.289 63.100 0.005 0.000 0.765 74 P CB 1.042 32.745 31.700 0.004 0.000 0.828 75 G N 1.747 110.547 108.800 0.000 0.000 2.179 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 75 G C -0.018 174.880 174.900 -0.004 0.000 0.977 75 G CA -0.057 45.042 45.100 -0.002 0.000 0.641 75 G HN 0.536 nan 8.290 nan 0.000 0.533 76 V N 0.472 120.385 119.914 -0.002 0.000 2.432 76 V HA 0.647 4.767 4.120 0.000 0.000 0.271 76 V C 1.448 177.535 176.094 -0.012 0.000 1.046 76 V CA 1.014 63.311 62.300 -0.005 0.000 0.945 76 V CB 0.840 32.665 31.823 0.003 0.000 0.992 76 V HN 0.693 nan 8.190 nan 0.000 0.471 77 R N 4.477 124.964 120.500 -0.022 0.000 2.334 77 R HA 0.402 4.742 4.340 0.000 0.000 0.212 77 R C 0.934 177.208 176.300 -0.042 0.000 0.897 77 R CA 0.297 56.380 56.100 -0.029 0.000 1.056 77 R CB 0.190 30.471 30.300 -0.032 0.000 1.046 77 R HN 0.719 nan 8.270 nan 0.000 0.513 78 R N 0.265 120.737 120.500 -0.047 0.000 2.536 78 R HA 0.320 4.660 4.340 0.000 0.000 0.269 78 R C -2.752 173.510 176.300 -0.063 0.000 1.113 78 R CA -1.676 54.382 56.100 -0.070 0.000 0.948 78 R CB 2.989 33.227 30.300 -0.103 0.000 1.237 78 R HN 0.156 nan 8.270 nan 0.000 0.441 79 P HA 0.088 nan 4.420 nan 0.000 0.312 79 P C -0.964 176.316 177.300 -0.034 0.000 1.307 79 P CA -0.234 62.827 63.100 -0.066 0.000 0.738 79 P CB 0.766 32.432 31.700 -0.057 0.000 1.422 80 Q N -1.298 118.489 119.800 -0.022 0.000 2.433 80 Q HA 0.424 4.764 4.340 0.000 0.000 0.279 80 Q C -0.850 175.163 176.000 0.022 0.000 1.105 80 Q CA -1.294 54.506 55.803 -0.005 0.000 0.815 80 Q CB 2.089 30.816 28.738 -0.018 0.000 1.403 80 Q HN 0.058 nan 8.270 nan 0.000 0.435 81 V N 1.552 121.482 119.914 0.027 0.000 2.584 81 V HA 0.088 4.208 4.120 0.000 0.000 0.303 81 V C 1.261 177.389 176.094 0.056 0.000 1.035 81 V CA 2.171 64.498 62.300 0.046 0.000 1.172 81 V CB -0.004 31.841 31.823 0.037 0.000 0.896 81 V HN 1.153 nan 8.190 nan 0.000 0.486 82 G N 3.745 112.599 108.800 0.091 0.000 2.259 82 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 82 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 82 G C -0.005 175.001 174.900 0.177 0.000 1.001 82 G CA -0.037 45.135 45.100 0.121 0.000 0.627 82 G HN 0.643 nan 8.290 nan 0.000 0.501 83 D N 1.494 121.973 120.400 0.131 0.000 2.414 83 D HA 0.392 5.032 4.640 0.000 0.000 0.242 83 D C 0.103 176.594 176.300 0.317 0.000 1.129 83 D CA 0.244 54.328 54.000 0.140 0.000 0.885 83 D CB 0.405 41.234 40.800 0.048 0.000 1.198 83 D HN 0.316 nan 8.370 nan 0.000 0.437 84 H N 0.103 119.233 119.070 0.100 0.000 2.620 84 H HA 0.386 4.942 4.556 0.000 0.000 0.313 84 H C 0.008 175.430 175.328 0.157 0.000 1.075 84 H CA -0.620 55.552 56.048 0.207 0.000 1.397 84 H CB 0.689 30.511 29.762 0.099 0.000 1.446 84 H HN 0.041 nan 8.280 nan 0.000 0.493 85 V N 0.688 120.783 119.914 0.301 0.000 2.841 85 V HA 0.701 4.821 4.120 0.000 0.000 0.310 85 V C 0.033 176.260 176.094 0.222 0.000 1.090 85 V CA -0.801 61.629 62.300 0.217 0.000 0.930 85 V CB 2.330 34.228 31.823 0.124 0.000 1.014 85 V HN 0.641 nan 8.190 nan 0.000 0.425 86 S N 3.941 119.786 115.700 0.241 0.000 2.690 86 S HA 0.830 5.300 4.470 0.000 0.000 0.291 86 S C -0.784 173.835 174.600 0.031 0.000 1.138 86 S CA -0.679 57.644 58.200 0.206 0.000 1.013 86 S CB 1.290 64.740 63.200 0.417 0.000 1.053 86 S HN 0.692 nan 8.310 nan 0.000 0.539 87 L N 2.169 123.333 121.223 -0.098 0.000 2.365 87 L HA 0.524 4.864 4.340 0.000 0.000 0.273 87 L C -0.107 176.765 176.870 0.005 0.000 1.000 87 L CA -0.601 54.120 54.840 -0.199 0.000 0.819 87 L CB 1.627 43.323 42.059 -0.605 0.000 1.284 87 L HN 0.660 nan 8.230 nan 0.000 0.418 88 E N 0.737 120.949 120.200 0.020 0.000 2.194 88 E HA 0.170 4.521 4.350 0.000 0.000 0.284 88 E C 0.862 177.570 176.600 0.179 0.000 1.035 88 E CA -0.148 56.373 56.400 0.203 0.000 0.836 88 E CB 1.193 30.946 29.700 0.089 0.000 1.070 88 E HN 0.547 nan 8.360 nan 0.000 0.401 89 S N 3.689 119.532 115.700 0.238 0.000 2.402 89 S HA -0.091 4.379 4.470 0.000 0.000 0.229 89 S C 0.523 175.321 174.600 0.331 0.000 1.021 89 S CA 0.510 58.883 58.200 0.287 0.000 0.974 89 S CB -0.577 62.830 63.200 0.346 0.000 0.800 89 S HN 0.668 nan 8.310 nan 0.000 0.484 90 H N 0.892 120.023 119.070 0.101 0.000 2.767 90 H HA 0.372 4.928 4.556 0.000 0.000 0.316 90 H C -0.610 174.742 175.328 0.040 0.000 1.059 90 H CA -0.433 55.652 56.048 0.061 0.000 1.461 90 H CB 0.567 30.355 29.762 0.042 0.000 1.475 90 H HN 0.269 nan 8.280 nan 0.000 0.531 91 I N 5.125 125.772 120.570 0.127 0.000 2.330 91 I HA 0.076 4.246 4.170 0.000 0.000 0.286 91 I C 0.254 176.391 176.117 0.032 0.000 1.025 91 I CA -0.792 60.559 61.300 0.085 0.000 1.197 91 I CB 1.165 39.217 38.000 0.087 0.000 1.358 91 I HN 0.318 nan 8.210 nan 0.000 0.467 92 V N 3.779 123.678 119.914 -0.025 0.000 2.607 92 V HA 0.150 4.271 4.120 0.000 0.000 0.289 92 V C 1.229 177.250 176.094 -0.121 0.000 1.053 92 V CA -0.535 61.703 62.300 -0.102 0.000 0.996 92 V CB 1.241 32.962 31.823 -0.169 0.000 0.995 92 V HN 1.048 nan 8.190 nan 0.000 0.476 93 C N 2.655 121.927 119.300 -0.046 0.000 2.435 93 C HA -0.010 4.450 4.460 0.000 0.000 0.279 93 C C 1.487 176.566 174.990 0.147 0.000 1.321 93 C CA 0.977 60.020 59.018 0.041 0.000 1.752 93 C CB -1.836 25.923 27.740 0.032 0.000 1.959 93 C HN 1.090 nan 8.230 nan 0.000 0.500 94 H N 0.165 119.311 119.070 0.126 0.000 2.899 94 H HA -0.183 4.373 4.556 0.000 0.000 0.282 94 H C 0.681 176.063 175.328 0.090 0.000 1.198 94 H CA 1.296 57.432 56.048 0.147 0.000 1.140 94 H CB -1.696 28.142 29.762 0.126 0.000 1.317 94 H HN 0.949 nan 8.280 nan 0.000 0.375 95 A N -0.378 122.526 122.820 0.139 0.000 2.816 95 A HA 0.453 4.773 4.320 0.000 0.000 0.208 95 A C 0.567 178.175 177.584 0.041 0.000 0.896 95 A CA 0.317 52.406 52.037 0.087 0.000 1.183 95 A CB -0.270 18.779 19.000 0.081 0.000 1.249 95 A HN 0.593 nan 8.150 nan 0.000 0.484 96 C N -3.767 115.545 119.300 0.020 0.000 3.080 96 C HA 0.824 5.284 4.460 0.000 0.000 0.307 96 C C -1.732 173.239 174.990 -0.031 0.000 1.311 96 C CA -1.597 57.415 59.018 -0.010 0.000 1.533 96 C CB 1.016 28.741 27.740 -0.024 0.000 1.970 96 C HN 0.124 nan 8.230 nan 0.000 0.467 97 P HA -0.133 nan 4.420 nan 0.000 0.215 97 P C 1.838 179.084 177.300 -0.089 0.000 1.163 97 P CA 3.371 66.440 63.100 -0.052 0.000 0.894 97 P CB -0.125 31.547 31.700 -0.046 0.000 0.791 98 A N -1.282 121.470 122.820 -0.114 0.000 1.948 98 A HA -0.283 4.037 4.320 0.000 0.000 0.220 98 A C 2.424 179.837 177.584 -0.284 0.000 1.177 98 A CA 2.078 54.006 52.037 -0.180 0.000 0.636 98 A CB -1.802 17.085 19.000 -0.187 0.000 0.815 98 A HN 0.261 nan 8.150 nan 0.000 0.449 99 C N -1.491 117.659 119.300 -0.250 0.000 2.466 99 C HA -0.003 4.457 4.460 0.000 0.000 0.278 99 C C 2.858 177.678 174.990 -0.283 0.000 1.288 99 C CA 0.820 59.616 59.018 -0.371 0.000 1.722 99 C CB -1.136 26.574 27.740 -0.050 0.000 2.017 99 C HN 0.534 nan 8.230 nan 0.000 0.488 100 R N 1.225 121.659 120.500 -0.109 0.000 2.083 100 R HA -0.101 4.239 4.340 0.000 0.000 0.237 100 R C 2.082 178.330 176.300 -0.087 0.000 1.137 100 R CA 2.001 58.074 56.100 -0.044 0.000 0.951 100 R CB -1.697 28.593 30.300 -0.017 0.000 0.851 100 R HN 0.594 nan 8.270 nan 0.000 0.434 101 T N -0.992 113.486 114.554 -0.127 0.000 3.077 101 T HA 0.041 4.391 4.350 0.000 0.000 0.269 101 T C 1.282 175.890 174.700 -0.153 0.000 1.146 101 T CA 1.033 63.067 62.100 -0.110 0.000 1.091 101 T CB -0.185 68.623 68.868 -0.100 0.000 0.892 101 T HN 0.515 nan 8.240 nan 0.000 0.533 102 G N 1.972 110.568 108.800 -0.340 0.000 2.143 102 G HA2 -0.243 3.718 3.960 0.000 0.000 0.249 102 G HA3 -0.243 3.718 3.960 0.000 0.000 0.249 102 G C 0.134 174.803 174.900 -0.385 0.000 0.981 102 G CA -0.223 44.624 45.100 -0.421 0.000 0.665 102 G HN 0.516 nan 8.290 nan 0.000 0.528 103 N N 0.491 118.955 118.700 -0.393 0.000 3.271 103 N HA 0.365 5.105 4.740 0.000 0.000 0.303 103 N C 1.024 176.309 175.510 -0.374 0.000 1.415 103 N CA -0.363 52.557 53.050 -0.217 0.000 1.159 103 N CB -0.074 38.276 38.487 -0.229 0.000 1.432 103 N HN 0.440 nan 8.380 nan 0.000 0.521 104 Y N 0.416 120.696 120.300 -0.033 0.000 2.315 104 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 104 Y C 2.519 178.386 175.900 -0.056 0.000 1.154 104 Y CA 1.069 59.116 58.100 -0.089 0.000 1.229 104 Y CB -0.307 38.074 38.460 -0.131 0.000 0.980 104 Y HN 0.492 nan 8.280 nan 0.000 0.540 105 H N -0.583 118.545 119.070 0.096 0.000 2.518 105 H HA -0.023 4.533 4.556 0.000 0.000 0.289 105 H C 1.062 176.488 175.328 0.164 0.000 1.051 105 H CA 1.581 57.690 56.048 0.102 0.000 1.280 105 H CB -0.867 28.933 29.762 0.064 0.000 1.380 105 H HN 0.387 nan 8.280 nan 0.000 0.566 106 V N -1.374 118.345 119.914 -0.325 0.000 2.991 106 V HA 0.214 4.334 4.120 0.000 0.000 0.355 106 V C 0.878 176.887 176.094 -0.141 0.000 1.384 106 V CA -0.921 61.257 62.300 -0.204 0.000 1.171 106 V CB -1.130 30.516 31.823 -0.295 0.000 1.190 106 V HN 0.400 nan 8.190 nan 0.000 0.540 107 C N 2.294 121.541 119.300 -0.088 0.000 2.465 107 C HA 0.111 4.571 4.460 0.000 0.000 0.402 107 C C 2.088 177.039 174.990 -0.066 0.000 1.448 107 C CA 0.193 59.167 59.018 -0.073 0.000 1.589 107 C CB -0.760 26.962 27.740 -0.030 0.000 2.535 107 C HN 0.744 nan 8.230 nan 0.000 0.600 108 L N 4.408 125.592 121.223 -0.064 0.000 2.353 108 L HA 0.003 4.343 4.340 0.000 0.000 0.220 108 L C 1.219 178.062 176.870 -0.045 0.000 1.133 108 L CA 1.101 55.910 54.840 -0.053 0.000 0.798 108 L CB -0.720 41.312 42.059 -0.046 0.000 0.922 108 L HN 0.746 nan 8.230 nan 0.000 0.445 109 N N -0.134 118.541 118.700 -0.041 0.000 2.467 109 N HA 0.122 4.863 4.740 0.000 0.000 0.278 109 N C -0.101 175.383 175.510 -0.043 0.000 1.306 109 N CA -0.000 53.029 53.050 -0.034 0.000 0.905 109 N CB 0.687 39.165 38.487 -0.016 0.000 1.236 109 N HN 0.062 nan 8.380 nan 0.000 0.509 110 T N 1.485 115.997 114.554 -0.071 0.000 2.932 110 T HA 0.059 4.409 4.350 0.000 0.000 0.312 110 T C 0.404 175.042 174.700 -0.103 0.000 1.071 110 T CA 0.312 62.346 62.100 -0.110 0.000 1.128 110 T CB 0.901 69.628 68.868 -0.235 0.000 0.984 110 T HN 0.046 nan 8.240 nan 0.000 0.549 111 Q N 2.372 122.126 119.800 -0.076 0.000 2.320 111 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 111 Q C -0.607 175.382 176.000 -0.018 0.000 1.023 111 Q CA -0.298 55.485 55.803 -0.034 0.000 0.744 111 Q CB 1.973 30.716 28.738 0.009 0.000 1.246 111 Q HN 0.628 nan 8.270 nan 0.000 0.462 112 I N 3.264 123.820 120.570 -0.023 0.000 2.325 112 I HA 0.209 4.379 4.170 0.000 0.000 0.291 112 I C 0.480 176.664 176.117 0.111 0.000 1.019 112 I CA -0.637 60.687 61.300 0.041 0.000 1.302 112 I CB 0.787 38.793 38.000 0.010 0.000 1.401 112 I HN 0.332 nan 8.210 nan 0.000 0.485 113 L N 6.288 127.618 121.223 0.178 0.000 2.540 113 L HA 0.109 4.449 4.340 0.000 0.000 0.276 113 L C 1.383 178.381 176.870 0.212 0.000 1.212 113 L CA 0.535 55.503 54.840 0.212 0.000 0.893 113 L CB 0.130 42.383 42.059 0.324 0.000 1.138 113 L HN 1.031 nan 8.230 nan 0.000 0.491 114 G N 2.593 111.479 108.800 0.142 0.000 2.148 114 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 114 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 114 G C 0.414 175.413 174.900 0.165 0.000 0.981 114 G CA 0.274 45.442 45.100 0.114 0.000 0.670 114 G HN 0.504 nan 8.290 nan 0.000 0.528 115 V N -1.153 118.848 119.914 0.145 0.000 3.245 115 V HA 0.198 4.318 4.120 0.000 0.000 0.246 115 V C 1.425 177.566 176.094 0.078 0.000 1.487 115 V CA 1.311 63.702 62.300 0.153 0.000 1.154 115 V CB 0.591 32.520 31.823 0.177 0.000 0.971 115 V HN 0.214 nan 8.190 nan 0.000 0.443 116 D N 0.460 120.897 120.400 0.062 0.000 2.489 116 D HA 0.210 4.851 4.640 0.000 0.000 0.231 116 D C 0.813 177.139 176.300 0.044 0.000 1.114 116 D CA 0.147 54.166 54.000 0.032 0.000 0.842 116 D CB 1.308 42.116 40.800 0.012 0.000 1.133 116 D HN 0.524 nan 8.370 nan 0.000 0.506 117 R N 0.144 120.681 120.500 0.062 0.000 2.752 117 R HA 0.311 4.651 4.340 0.000 0.000 0.271 117 R C -1.401 174.938 176.300 0.065 0.000 1.026 117 R CA -0.681 55.455 56.100 0.060 0.000 0.901 117 R CB 0.939 31.277 30.300 0.063 0.000 1.243 117 R HN -0.401 nan 8.270 nan 0.000 0.463 118 D N 0.522 120.952 120.400 0.050 0.000 2.629 118 D HA 0.107 4.747 4.640 0.000 0.000 0.228 118 D C 0.313 176.621 176.300 0.013 0.000 1.127 118 D CA 1.329 55.347 54.000 0.030 0.000 0.855 118 D CB 0.964 41.778 40.800 0.023 0.000 1.180 118 D HN 0.644 nan 8.370 nan 0.000 0.484 119 G N 0.563 109.330 108.800 -0.054 0.000 2.857 119 G HA2 0.477 4.437 3.960 0.000 0.000 0.217 119 G HA3 0.477 4.437 3.960 0.000 0.000 0.217 119 G C 0.863 175.463 174.900 -0.501 0.000 1.357 119 G CA -0.204 44.795 45.100 -0.168 0.000 1.033 119 G HN 0.429 nan 8.290 nan 0.000 0.571 120 G N -1.060 107.140 108.800 -1.001 0.000 3.141 120 G HA2 0.174 4.135 3.960 0.000 0.000 0.218 120 G HA3 0.174 4.135 3.960 0.000 0.000 0.218 120 G C 0.228 174.901 174.900 -0.379 0.000 1.170 120 G CA -0.473 43.832 45.100 -1.326 0.000 0.769 120 G HN 0.364 nan 8.290 nan 0.000 0.546 121 F N 1.865 121.677 119.950 -0.231 0.000 2.659 121 F HA 0.509 5.036 4.527 0.000 0.000 0.360 121 F C 0.879 176.617 175.800 -0.103 0.000 1.218 121 F CA -0.454 57.483 58.000 -0.105 0.000 1.317 121 F CB 0.132 39.121 39.000 -0.019 0.000 1.697 121 F HN 0.199 nan 8.300 nan 0.000 0.637 122 A N 0.689 123.531 122.820 0.038 0.000 2.586 122 A HA 0.308 4.628 4.320 0.000 0.000 0.291 122 A C 0.380 177.920 177.584 -0.073 0.000 1.062 122 A CA -0.789 51.246 52.037 -0.003 0.000 0.666 122 A CB 0.941 19.941 19.000 -0.001 0.000 1.281 122 A HN 0.434 nan 8.150 nan 0.000 0.421 123 E N -0.776 119.375 120.200 -0.081 0.000 2.204 123 E HA -0.028 4.322 4.350 0.000 0.000 0.194 123 E C -0.785 175.488 176.600 -0.545 0.000 0.989 123 E CA 1.410 57.648 56.400 -0.271 0.000 0.824 123 E CB -0.014 29.564 29.700 -0.202 0.000 0.756 123 E HN 0.519 nan 8.360 nan 0.000 0.477 124 Y N -1.109 119.173 120.300 -0.030 0.000 2.534 124 Y HA 0.487 5.037 4.550 0.000 0.000 0.345 124 Y C -0.535 175.341 175.900 -0.039 0.000 1.031 124 Y CA -0.999 57.088 58.100 -0.023 0.000 1.022 124 Y CB 2.220 40.675 38.460 -0.008 0.000 1.292 124 Y HN -0.284 nan 8.280 nan 0.000 0.459 125 V N 2.734 122.731 119.914 0.138 0.000 3.048 125 V HA 0.727 4.847 4.120 0.000 0.000 0.303 125 V C -1.980 174.189 176.094 0.125 0.000 1.214 125 V CA -0.686 61.654 62.300 0.066 0.000 0.984 125 V CB 2.334 34.101 31.823 -0.094 0.000 1.054 125 V HN 0.526 nan 8.190 nan 0.000 0.430 126 V N 6.112 126.089 119.914 0.106 0.000 2.398 126 V HA 0.782 4.902 4.120 0.000 0.000 0.286 126 V C -0.187 175.986 176.094 0.131 0.000 1.026 126 V CA 0.162 62.529 62.300 0.111 0.000 0.868 126 V CB 1.672 33.542 31.823 0.078 0.000 0.982 126 V HN 1.113 nan 8.190 nan 0.000 0.443 127 V N 3.571 123.572 119.914 0.146 0.000 3.159 127 V HA 0.752 4.872 4.120 0.000 0.000 0.308 127 V C -2.990 173.176 176.094 0.121 0.000 1.190 127 V CA -3.008 59.385 62.300 0.156 0.000 1.037 127 V CB 2.210 34.162 31.823 0.216 0.000 1.060 127 V HN 0.615 nan 8.190 nan 0.000 0.437 128 P HA 0.268 nan 4.420 nan 0.000 0.265 128 P C 0.719 178.074 177.300 0.092 0.000 1.193 128 P CA 0.702 63.863 63.100 0.102 0.000 0.765 128 P CB 1.083 32.853 31.700 0.117 0.000 0.823 129 A N 4.236 127.096 122.820 0.067 0.000 1.933 129 A HA -0.224 4.096 4.320 0.000 0.000 0.218 129 A C 1.786 179.390 177.584 0.034 0.000 1.175 129 A CA 1.800 53.862 52.037 0.041 0.000 0.628 129 A CB -1.081 17.931 19.000 0.019 0.000 0.814 129 A HN 0.717 nan 8.150 nan 0.000 0.444 130 E N -0.274 119.967 120.200 0.069 0.000 2.409 130 E HA -0.156 4.194 4.350 0.000 0.000 0.198 130 E C 0.913 177.630 176.600 0.194 0.000 1.024 130 E CA 1.277 57.739 56.400 0.103 0.000 0.861 130 E CB -0.429 29.374 29.700 0.173 0.000 0.788 130 E HN 0.591 nan 8.360 nan 0.000 0.521 131 N N 0.719 119.519 118.700 0.166 0.000 2.398 131 N HA 0.135 4.875 4.740 0.000 0.000 0.188 131 N C -0.496 175.067 175.510 0.088 0.000 1.122 131 N CA 0.581 53.748 53.050 0.195 0.000 0.866 131 N CB 0.802 39.379 38.487 0.151 0.000 0.970 131 N HN 0.276 nan 8.380 nan 0.000 0.462 132 A N 0.125 122.956 122.820 0.018 0.000 2.289 132 A HA 0.265 4.585 4.320 0.000 0.000 0.298 132 A C -0.953 176.565 177.584 -0.110 0.000 1.208 132 A CA -0.555 51.464 52.037 -0.030 0.000 0.845 132 A CB 0.239 19.235 19.000 -0.008 0.000 1.125 132 A HN 0.381 nan 8.150 nan 0.000 0.517 133 W N 5.169 126.286 121.300 -0.305 0.000 2.294 133 W HA 0.467 5.127 4.660 0.000 0.000 0.314 133 W C -1.307 175.150 176.519 -0.104 0.000 1.044 133 W CA -0.512 56.634 57.345 -0.332 0.000 1.284 133 W CB 1.346 30.486 29.460 -0.534 0.000 1.231 133 W HN 0.434 nan 8.180 nan 0.000 0.419 134 V N 7.345 127.021 119.914 -0.397 0.000 2.585 134 V HA -0.018 4.102 4.120 0.000 0.000 0.296 134 V C 0.182 176.234 176.094 -0.070 0.000 1.035 134 V CA 0.622 62.802 62.300 -0.199 0.000 1.084 134 V CB 0.394 32.052 31.823 -0.274 0.000 0.953 134 V HN 0.508 nan 8.190 nan 0.000 0.483 135 N N 4.538 123.285 118.700 0.078 0.000 2.328 135 N HA 0.521 5.261 4.740 0.000 0.000 0.299 135 N C -2.865 172.551 175.510 -0.157 0.000 1.179 135 N CA -1.559 51.536 53.050 0.075 0.000 0.793 135 N CB 1.972 40.590 38.487 0.218 0.000 1.366 135 N HN 0.401 nan 8.380 nan 0.000 0.493 136 P HA 0.040 nan 4.420 nan 0.000 0.269 136 P C 0.186 177.301 177.300 -0.308 0.000 1.209 136 P CA -0.193 62.702 63.100 -0.342 0.000 0.776 136 P CB 0.679 32.130 31.700 -0.415 0.000 0.876 137 K N 2.100 122.262 120.400 -0.397 0.000 2.211 137 K HA -0.160 4.160 4.320 0.000 0.000 0.204 137 K C 1.095 177.532 176.600 -0.271 0.000 1.047 137 K CA 1.592 57.512 56.287 -0.612 0.000 0.935 137 K CB -0.694 31.484 32.500 -0.536 0.000 0.728 137 K HN 0.636 nan 8.250 nan 0.000 0.452 138 D N 0.480 120.761 120.400 -0.198 0.000 2.349 138 D HA -0.091 4.549 4.640 0.000 0.000 0.224 138 D C 0.569 176.795 176.300 -0.122 0.000 1.029 138 D CA -0.166 53.757 54.000 -0.128 0.000 0.879 138 D CB -0.327 40.414 40.800 -0.099 0.000 0.906 138 D HN -0.012 nan 8.370 nan 0.000 0.528 139 L N 2.814 123.950 121.223 -0.145 0.000 2.361 139 L HA 0.270 4.611 4.340 0.000 0.000 0.278 139 L C -2.279 174.482 176.870 -0.182 0.000 1.113 139 L CA -1.708 53.072 54.840 -0.101 0.000 0.849 139 L CB 0.444 42.484 42.059 -0.030 0.000 1.155 139 L HN -0.216 nan 8.230 nan 0.000 0.452 140 P HA -0.018 nan 4.420 nan 0.000 0.267 140 P C 0.544 177.788 177.300 -0.094 0.000 1.205 140 P CA 0.221 63.245 63.100 -0.127 0.000 0.765 140 P CB 0.324 32.008 31.700 -0.026 0.000 0.828 141 F N 1.437 121.418 119.950 0.052 0.000 2.192 141 F HA -0.234 4.293 4.527 0.000 0.000 0.301 141 F C 2.173 178.002 175.800 0.048 0.000 1.079 141 F CA 1.500 59.528 58.000 0.046 0.000 1.303 141 F CB -0.663 38.342 39.000 0.008 0.000 1.024 141 F HN 0.309 nan 8.300 nan 0.000 0.494 142 E N 0.038 120.355 120.200 0.196 0.000 2.106 142 E HA -0.128 4.222 4.350 0.000 0.000 0.192 142 E C 2.341 178.981 176.600 0.067 0.000 0.984 142 E CA 0.959 57.430 56.400 0.118 0.000 0.806 142 E CB -0.530 29.218 29.700 0.079 0.000 0.750 142 E HN 0.186 nan 8.360 nan 0.000 0.458 143 V N 0.598 120.535 119.914 0.040 0.000 2.407 143 V HA -0.142 3.978 4.120 0.000 0.000 0.245 143 V C 2.163 178.270 176.094 0.022 0.000 1.041 143 V CA 1.510 63.804 62.300 -0.011 0.000 1.040 143 V CB -0.707 31.094 31.823 -0.037 0.000 0.671 143 V HN 0.324 nan 8.190 nan 0.000 0.455 144 A N 0.212 123.082 122.820 0.084 0.000 1.978 144 A HA -0.154 4.166 4.320 0.000 0.000 0.220 144 A C 2.355 180.039 177.584 0.166 0.000 1.170 144 A CA 2.044 54.174 52.037 0.155 0.000 0.636 144 A CB -0.636 18.481 19.000 0.196 0.000 0.810 144 A HN 0.576 nan 8.150 nan 0.000 0.448 145 A N 0.309 123.219 122.820 0.150 0.000 2.015 145 A HA 0.034 4.354 4.320 0.000 0.000 0.219 145 A C 1.860 179.496 177.584 0.086 0.000 1.163 145 A CA 1.275 53.397 52.037 0.142 0.000 0.646 145 A CB -0.642 18.450 19.000 0.153 0.000 0.806 145 A HN 1.018 nan 8.150 nan 0.000 0.448 146 I N -3.721 116.873 120.570 0.040 0.000 3.861 146 I HA 0.240 4.410 4.170 0.000 0.000 0.329 146 I C 1.171 177.278 176.117 -0.016 0.000 1.321 146 I CA -0.014 61.285 61.300 -0.002 0.000 1.126 146 I CB -0.043 37.931 38.000 -0.044 0.000 1.018 146 I HN 0.064 nan 8.210 nan 0.000 0.407 147 L N 0.878 122.101 121.223 0.001 0.000 2.131 147 L HA -0.128 4.212 4.340 0.000 0.000 0.210 147 L C 2.765 179.466 176.870 -0.281 0.000 1.092 147 L CA 1.315 56.105 54.840 -0.084 0.000 0.759 147 L CB -0.556 41.506 42.059 0.006 0.000 0.903 147 L HN 0.456 nan 8.230 nan 0.000 0.435 148 E N 0.798 120.926 120.200 -0.120 0.000 2.038 148 E HA -0.200 4.150 4.350 0.000 0.000 0.195 148 E C -0.581 175.940 176.600 -0.132 0.000 1.000 148 E CA 1.739 58.074 56.400 -0.108 0.000 0.803 148 E CB -0.837 28.935 29.700 0.121 0.000 0.750 148 E HN 0.341 nan 8.360 nan 0.000 0.448 149 P HA -0.109 nan 4.420 nan 0.000 0.220 149 P C 1.620 178.870 177.300 -0.083 0.000 1.152 149 P CA 0.750 63.821 63.100 -0.048 0.000 0.812 149 P CB -0.383 31.306 31.700 -0.018 0.000 0.792 150 F N 2.301 122.099 119.950 -0.253 0.000 2.171 150 F HA -0.011 4.516 4.527 0.000 0.000 0.300 150 F C 2.253 177.850 175.800 -0.338 0.000 1.090 150 F CA 1.797 59.624 58.000 -0.288 0.000 1.293 150 F CB -1.220 37.606 39.000 -0.290 0.000 1.013 150 F HN -0.104 nan 8.300 nan 0.000 0.486 151 G N 0.249 108.766 108.800 -0.472 0.000 2.448 151 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 151 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 151 G C 1.607 176.261 174.900 -0.410 0.000 1.127 151 G CA 0.852 45.578 45.100 -0.624 0.000 0.766 151 G HN 0.364 nan 8.290 nan 0.000 0.552 152 N N 1.052 119.586 118.700 -0.277 0.000 2.188 152 N HA -0.061 4.680 4.740 0.000 0.000 0.184 152 N C 2.533 177.957 175.510 -0.142 0.000 1.018 152 N CA 1.146 54.107 53.050 -0.148 0.000 0.858 152 N CB -0.215 38.225 38.487 -0.078 0.000 0.989 152 N HN 0.334 nan 8.380 nan 0.000 0.426 153 A N 0.948 123.614 122.820 -0.257 0.000 1.872 153 A HA -0.030 4.290 4.320 0.000 0.000 0.214 153 A C 2.546 179.895 177.584 -0.391 0.000 1.187 153 A CA 0.971 52.841 52.037 -0.277 0.000 0.614 153 A CB -0.788 17.948 19.000 -0.440 0.000 0.826 153 A HN 0.059 nan 8.150 nan 0.000 0.442 154 V N -0.064 119.471 119.914 -0.632 0.000 2.252 154 V HA -0.361 3.759 4.120 0.000 0.000 0.249 154 V C 2.462 178.342 176.094 -0.356 0.000 1.056 154 V CA 2.498 64.404 62.300 -0.656 0.000 1.022 154 V CB -1.131 30.285 31.823 -0.680 0.000 0.641 154 V HN 0.837 nan 8.190 nan 0.000 0.445 155 H N -0.169 118.692 119.070 -0.350 0.000 2.319 155 H HA -0.190 4.366 4.556 0.000 0.000 0.299 155 H C 2.396 177.597 175.328 -0.212 0.000 1.092 155 H CA 1.810 57.712 56.048 -0.243 0.000 1.302 155 H CB 0.154 29.770 29.762 -0.243 0.000 1.373 155 H HN 0.470 nan 8.280 nan 0.000 0.497 156 T N 0.144 114.592 114.554 -0.177 0.000 2.708 156 T HA -0.129 4.221 4.350 0.000 0.000 0.266 156 T C 2.210 176.784 174.700 -0.209 0.000 1.037 156 T CA 1.243 63.202 62.100 -0.234 0.000 1.146 156 T CB -0.416 68.356 68.868 -0.160 0.000 0.865 156 T HN 0.132 nan 8.240 nan 0.000 0.435 157 V N 0.275 120.050 119.914 -0.231 0.000 2.295 157 V HA -0.158 3.962 4.120 0.000 0.000 0.246 157 V C 1.917 177.881 176.094 -0.215 0.000 1.049 157 V CA 1.560 63.683 62.300 -0.295 0.000 1.024 157 V CB -0.739 30.763 31.823 -0.535 0.000 0.648 157 V HN 0.629 nan 8.190 nan 0.000 0.447 158 Y N -0.115 120.106 120.300 -0.133 0.000 2.490 158 Y HA 0.437 4.987 4.550 0.000 0.000 0.281 158 Y C 1.530 177.343 175.900 -0.144 0.000 1.174 158 Y CA -0.334 57.690 58.100 -0.127 0.000 1.295 158 Y CB -0.142 38.250 38.460 -0.114 0.000 1.062 158 Y HN 0.253 nan 8.280 nan 0.000 0.522 159 A N 0.718 123.503 122.820 -0.058 0.000 2.366 159 A HA 0.466 4.786 4.320 0.000 0.000 0.250 159 A C 1.407 178.735 177.584 -0.427 0.000 1.099 159 A CA 0.468 52.389 52.037 -0.192 0.000 0.794 159 A CB -0.670 18.154 19.000 -0.293 0.000 1.056 159 A HN 0.566 nan 8.150 nan 0.000 0.499 160 G N 0.216 108.668 108.800 -0.579 0.000 2.634 160 G HA2 -0.306 3.654 3.960 0.000 0.000 0.309 160 G HA3 -0.306 3.654 3.960 0.000 0.000 0.309 160 G C 1.219 176.010 174.900 -0.182 0.000 1.265 160 G CA 1.951 46.727 45.100 -0.540 0.000 0.998 160 G HN 2.272 nan 8.290 nan 0.000 0.551 161 S N 1.317 116.929 115.700 -0.147 0.000 2.650 161 S HA 0.452 4.922 4.470 0.000 0.000 0.219 161 S C 1.828 176.403 174.600 -0.042 0.000 0.960 161 S CA 0.894 59.063 58.200 -0.053 0.000 0.925 161 S CB -0.480 62.712 63.200 -0.014 0.000 0.775 161 S HN 2.755 nan 8.310 nan 0.000 0.525 162 G N 1.028 109.797 108.800 -0.051 0.000 2.601 162 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 162 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 162 G C 0.358 175.272 174.900 0.023 0.000 1.294 162 G CA 0.686 45.811 45.100 0.043 0.000 0.912 162 G HN 1.484 nan 8.290 nan 0.000 0.574 163 V N -4.330 115.624 119.914 0.067 0.000 3.392 163 V HA 0.567 4.687 4.120 0.000 0.000 0.294 163 V C 0.878 176.995 176.094 0.040 0.000 1.561 163 V CA 1.144 63.465 62.300 0.034 0.000 1.056 163 V CB 0.339 32.174 31.823 0.019 0.000 0.882 163 V HN 1.350 nan 8.190 nan 0.000 0.440 164 S N 2.381 118.110 115.700 0.048 0.000 2.546 164 S HA 0.455 4.926 4.470 0.000 0.000 0.290 164 S C 1.438 176.050 174.600 0.021 0.000 1.262 164 S CA 0.878 59.099 58.200 0.035 0.000 1.083 164 S CB 0.234 63.448 63.200 0.023 0.000 0.859 164 S HN 1.836 nan 8.310 nan 0.000 0.495 165 G N 2.862 111.674 108.800 0.021 0.000 2.179 165 G HA2 -0.262 3.699 3.960 0.000 0.000 0.257 165 G HA3 -0.262 3.699 3.960 0.000 0.000 0.257 165 G C -0.200 174.709 174.900 0.014 0.000 1.010 165 G CA 0.301 45.410 45.100 0.016 0.000 0.736 165 G HN 0.606 nan 8.290 nan 0.000 0.513 166 K N 0.023 120.433 120.400 0.016 0.000 2.328 166 K HA 0.632 4.952 4.320 0.000 0.000 0.246 166 K C 0.304 176.912 176.600 0.013 0.000 0.955 166 K CA -0.196 56.098 56.287 0.013 0.000 0.817 166 K CB 1.725 34.231 32.500 0.009 0.000 1.208 166 K HN 0.347 nan 8.250 nan 0.000 0.432 167 S N 0.385 116.092 115.700 0.012 0.000 2.499 167 S HA 0.405 4.875 4.470 0.000 0.000 0.275 167 S C -0.125 174.482 174.600 0.012 0.000 1.257 167 S CA -0.736 57.472 58.200 0.013 0.000 1.050 167 S CB 0.685 63.893 63.200 0.013 0.000 0.937 167 S HN 0.249 nan 8.310 nan 0.000 0.490 168 V N 3.936 123.858 119.914 0.014 0.000 2.604 168 V HA 0.563 4.684 4.120 0.000 0.000 0.305 168 V C -0.747 175.360 176.094 0.021 0.000 1.043 168 V CA -0.869 61.439 62.300 0.013 0.000 0.888 168 V CB 1.639 33.469 31.823 0.012 0.000 0.995 168 V HN 0.903 nan 8.190 nan 0.000 0.429 169 L N 6.481 127.717 121.223 0.021 0.000 2.319 169 L HA 0.656 4.996 4.340 0.000 0.000 0.281 169 L C -0.754 176.141 176.870 0.042 0.000 1.005 169 L CA 0.099 54.956 54.840 0.029 0.000 0.828 169 L CB 1.110 43.184 42.059 0.024 0.000 1.227 169 L HN 0.551 nan 8.230 nan 0.000 0.415 170 I N 4.583 125.192 120.570 0.065 0.000 2.330 170 I HA 0.324 4.494 4.170 0.000 0.000 0.289 170 I C -0.014 176.170 176.117 0.111 0.000 1.001 170 I CA -0.467 60.906 61.300 0.123 0.000 1.193 170 I CB 1.738 39.817 38.000 0.131 0.000 1.345 170 I HN 0.687 nan 8.210 nan 0.000 0.461 171 T N 2.093 116.716 114.554 0.114 0.000 2.753 171 T HA 0.706 5.056 4.350 0.000 0.000 0.297 171 T C 0.133 174.912 174.700 0.131 0.000 0.981 171 T CA -0.714 61.437 62.100 0.085 0.000 0.956 171 T CB 1.146 70.038 68.868 0.040 0.000 0.936 171 T HN 1.081 nan 8.240 nan 0.000 0.463 172 G N 1.406 110.269 108.800 0.105 0.000 3.353 172 G HA2 0.401 4.361 3.960 0.000 0.000 0.682 172 G HA3 0.401 4.361 3.960 0.000 0.000 0.682 172 G C 0.033 174.962 174.900 0.049 0.000 1.192 172 G CA -0.501 44.659 45.100 0.100 0.000 1.111 172 G HN 1.353 nan 8.290 nan 0.000 0.493 173 A N 1.727 124.553 122.820 0.010 0.000 2.708 173 A HA 0.757 5.077 4.320 0.000 0.000 0.293 173 A C 1.560 179.102 177.584 -0.071 0.000 1.303 173 A CA 1.119 53.133 52.037 -0.039 0.000 0.949 173 A CB -0.199 18.798 19.000 -0.005 0.000 1.121 173 A HN 2.089 nan 8.150 nan 0.000 0.542 174 G N 0.330 109.089 108.800 -0.067 0.000 2.590 174 G HA2 0.304 4.264 3.960 0.000 0.000 0.276 174 G HA3 0.304 4.264 3.960 0.000 0.000 0.276 174 G C -1.095 173.712 174.900 -0.155 0.000 1.337 174 G CA -0.538 44.514 45.100 -0.081 0.000 1.030 174 G HN 0.177 nan 8.290 nan 0.000 0.534 175 P HA -0.105 nan 4.420 nan 0.000 0.215 175 P C 1.954 179.119 177.300 -0.225 0.000 1.157 175 P CA 1.095 64.077 63.100 -0.197 0.000 0.874 175 P CB 0.083 31.691 31.700 -0.153 0.000 0.790 176 I N -0.940 119.496 120.570 -0.224 0.000 2.163 176 I HA -0.137 4.033 4.170 0.000 0.000 0.240 176 I C 2.558 178.267 176.117 -0.681 0.000 1.081 176 I CA 1.801 62.905 61.300 -0.327 0.000 1.353 176 I CB -1.433 36.453 38.000 -0.190 0.000 1.054 176 I HN -0.000 nan 8.210 nan 0.000 0.407 177 G N 1.003 109.336 108.800 -0.777 0.000 2.462 177 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 177 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 177 G C 1.619 176.173 174.900 -0.577 0.000 1.121 177 G CA 0.454 44.914 45.100 -1.066 0.000 0.758 177 G HN 0.165 nan 8.290 nan 0.000 0.559 178 L N 0.284 121.281 121.223 -0.376 0.000 2.056 178 L HA 0.175 4.515 4.340 0.000 0.000 0.207 178 L C 2.964 179.667 176.870 -0.279 0.000 1.078 178 L CA 1.384 56.074 54.840 -0.250 0.000 0.749 178 L CB -0.439 41.487 42.059 -0.222 0.000 0.901 178 L HN 0.232 nan 8.230 nan 0.000 0.433 179 M N -1.676 117.752 119.600 -0.287 0.000 2.159 179 M HA -0.171 4.309 4.480 0.000 0.000 0.263 179 M C 2.273 178.426 176.300 -0.245 0.000 1.063 179 M CA 1.575 56.768 55.300 -0.178 0.000 1.110 179 M CB -0.563 32.032 32.600 -0.008 0.000 1.374 179 M HN 0.330 nan 8.290 nan 0.000 0.411 180 A N 0.779 123.350 122.820 -0.415 0.000 1.883 180 A HA -0.123 4.197 4.320 0.000 0.000 0.217 180 A C 2.409 179.841 177.584 -0.255 0.000 1.186 180 A CA 2.136 53.936 52.037 -0.394 0.000 0.624 180 A CB -1.062 17.576 19.000 -0.603 0.000 0.822 180 A HN 0.499 nan 8.150 nan 0.000 0.444 181 A N -0.824 121.857 122.820 -0.231 0.000 1.978 181 A HA -0.142 4.178 4.320 0.000 0.000 0.220 181 A C 2.260 179.738 177.584 -0.177 0.000 1.170 181 A CA 1.875 53.839 52.037 -0.122 0.000 0.636 181 A CB -0.545 18.430 19.000 -0.043 0.000 0.810 181 A HN 0.566 nan 8.150 nan 0.000 0.448 182 M N -0.970 118.409 119.600 -0.368 0.000 2.132 182 M HA -0.118 4.362 4.480 0.000 0.000 0.263 182 M C 2.134 178.304 176.300 -0.217 0.000 1.065 182 M CA 1.352 56.319 55.300 -0.554 0.000 1.122 182 M CB -0.430 31.795 32.600 -0.625 0.000 1.365 182 M HN 0.271 nan 8.290 nan 0.000 0.411 183 V N 0.280 120.099 119.914 -0.157 0.000 2.261 183 V HA -0.218 3.902 4.120 0.000 0.000 0.246 183 V C 2.502 178.533 176.094 -0.105 0.000 1.047 183 V CA 1.972 64.193 62.300 -0.132 0.000 1.015 183 V CB -1.026 30.608 31.823 -0.314 0.000 0.642 183 V HN 0.500 nan 8.190 nan 0.000 0.446 184 V N -0.050 119.794 119.914 -0.117 0.000 2.392 184 V HA -0.253 3.867 4.120 0.000 0.000 0.249 184 V C 2.535 178.633 176.094 0.006 0.000 1.059 184 V CA 2.429 64.698 62.300 -0.052 0.000 1.051 184 V CB -0.977 30.821 31.823 -0.042 0.000 0.658 184 V HN 0.467 nan 8.190 nan 0.000 0.455 185 R N 2.087 122.598 120.500 0.019 0.000 2.075 185 R HA 0.100 4.440 4.340 0.000 0.000 0.232 185 R C 2.120 178.461 176.300 0.068 0.000 1.126 185 R CA 2.090 58.232 56.100 0.070 0.000 0.963 185 R CB -1.345 29.048 30.300 0.156 0.000 0.858 185 R HN 0.582 nan 8.270 nan 0.000 0.435 186 A N -0.889 121.964 122.820 0.054 0.000 2.119 186 A HA 0.065 4.385 4.320 0.000 0.000 0.216 186 A C 1.708 179.336 177.584 0.074 0.000 1.152 186 A CA 1.179 53.255 52.037 0.064 0.000 0.708 186 A CB -0.155 18.881 19.000 0.059 0.000 0.805 186 A HN 0.351 nan 8.150 nan 0.000 0.460 187 S N -1.292 114.456 115.700 0.081 0.000 2.575 187 S HA 0.369 4.839 4.470 0.000 0.000 0.215 187 S C 1.279 175.924 174.600 0.075 0.000 0.966 187 S CA 0.608 58.877 58.200 0.114 0.000 0.911 187 S CB 0.140 63.460 63.200 0.201 0.000 0.780 187 S HN 1.520 nan 8.310 nan 0.000 0.514 188 G N 1.520 110.354 108.800 0.056 0.000 2.137 188 G HA2 -0.161 3.799 3.960 0.000 0.000 0.237 188 G HA3 -0.161 3.799 3.960 0.000 0.000 0.237 188 G C 0.148 175.070 174.900 0.036 0.000 1.002 188 G CA -0.086 45.039 45.100 0.042 0.000 0.702 188 G HN 0.803 nan 8.290 nan 0.000 0.515 189 A N -0.503 122.339 122.820 0.037 0.000 2.366 189 A HA 0.919 5.239 4.320 0.000 0.000 0.249 189 A C 0.957 178.556 177.584 0.026 0.000 1.084 189 A CA 0.787 52.841 52.037 0.028 0.000 0.794 189 A CB 1.130 20.144 19.000 0.022 0.000 1.034 189 A HN 2.241 nan 8.150 nan 0.000 0.491 190 G N 1.075 109.888 108.800 0.021 0.000 2.387 190 G HA2 0.483 4.443 3.960 0.000 0.000 0.309 190 G HA3 0.483 4.443 3.960 0.000 0.000 0.309 190 G C -3.480 171.430 174.900 0.016 0.000 1.641 190 G CA -0.716 44.396 45.100 0.020 0.000 0.904 190 G HN 0.568 nan 8.290 nan 0.000 0.661 191 P HA 0.499 nan 4.420 nan 0.000 0.272 191 P C -0.222 177.089 177.300 0.019 0.000 1.230 191 P CA -0.331 62.779 63.100 0.016 0.000 0.788 191 P CB 0.878 32.587 31.700 0.014 0.000 0.949 192 I N 2.035 122.618 120.570 0.023 0.000 2.382 192 I HA 0.288 4.458 4.170 0.000 0.000 0.286 192 I C -0.598 175.536 176.117 0.028 0.000 1.002 192 I CA -0.651 60.665 61.300 0.027 0.000 1.135 192 I CB 1.024 39.046 38.000 0.036 0.000 1.288 192 I HN 0.057 nan 8.210 nan 0.000 0.448 193 L N 7.293 128.532 121.223 0.028 0.000 2.329 193 L HA 0.613 4.953 4.340 0.000 0.000 0.279 193 L C -0.462 176.429 176.870 0.034 0.000 1.014 193 L CA -0.666 54.191 54.840 0.028 0.000 0.814 193 L CB 1.931 44.005 42.059 0.025 0.000 1.257 193 L HN 0.227 nan 8.230 nan 0.000 0.424 194 V N 1.402 121.337 119.914 0.035 0.000 2.483 194 V HA 0.574 4.694 4.120 0.000 0.000 0.297 194 V C -0.374 175.741 176.094 0.036 0.000 1.027 194 V CA -0.461 61.862 62.300 0.039 0.000 0.855 194 V CB 1.799 33.645 31.823 0.039 0.000 0.995 194 V HN 0.755 nan 8.190 nan 0.000 0.424 195 S N 3.850 119.574 115.700 0.041 0.000 2.478 195 S HA 0.718 5.188 4.470 0.000 0.000 0.312 195 S C -1.365 173.260 174.600 0.042 0.000 1.094 195 S CA -0.410 57.813 58.200 0.039 0.000 1.081 195 S CB 1.105 64.328 63.200 0.038 0.000 1.007 195 S HN 0.886 nan 8.310 nan 0.000 0.475 196 D N 4.182 124.606 120.400 0.039 0.000 2.726 196 D HA 0.261 4.901 4.640 0.000 0.000 0.203 196 D C -2.288 174.038 176.300 0.043 0.000 1.297 196 D CA -1.171 52.854 54.000 0.042 0.000 0.863 196 D CB 2.229 43.053 40.800 0.040 0.000 1.669 196 D HN 0.330 nan 8.370 nan 0.000 0.561 197 P HA -0.095 nan 4.420 nan 0.000 0.222 197 P C 0.421 177.754 177.300 0.054 0.000 1.147 197 P CA 0.299 63.426 63.100 0.045 0.000 0.790 197 P CB 0.323 32.048 31.700 0.043 0.000 0.780 198 N N 1.589 120.328 118.700 0.064 0.000 2.402 198 N HA 0.048 4.788 4.740 0.000 0.000 0.252 198 N C -1.299 174.270 175.510 0.098 0.000 1.118 198 N CA -1.930 51.174 53.050 0.090 0.000 0.945 198 N CB 0.841 39.391 38.487 0.105 0.000 1.147 198 N HN 0.037 nan 8.380 nan 0.000 0.495 199 P HA -0.147 nan 4.420 nan 0.000 0.223 199 P C 1.105 178.477 177.300 0.120 0.000 1.151 199 P CA 0.761 63.914 63.100 0.088 0.000 0.787 199 P CB 0.098 31.843 31.700 0.076 0.000 0.788 200 Y N 3.502 123.844 120.300 0.070 0.000 2.114 200 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 200 Y C 2.545 178.566 175.900 0.202 0.000 1.143 200 Y CA 1.937 60.102 58.100 0.107 0.000 1.135 200 Y CB -0.746 37.779 38.460 0.108 0.000 0.980 200 Y HN -0.136 nan 8.280 nan 0.000 0.499 201 R N -0.392 120.084 120.500 -0.040 0.000 2.093 201 R HA -0.048 4.292 4.340 0.000 0.000 0.224 201 R C 2.094 178.413 176.300 0.032 0.000 1.101 201 R CA 1.229 57.293 56.100 -0.060 0.000 0.979 201 R CB -1.081 29.209 30.300 -0.017 0.000 0.877 201 R HN 0.391 nan 8.270 nan 0.000 0.441 202 L N 1.899 123.141 121.223 0.032 0.000 2.127 202 L HA -0.075 4.265 4.340 0.000 0.000 0.211 202 L C 2.302 179.181 176.870 0.016 0.000 1.089 202 L CA 1.807 56.666 54.840 0.031 0.000 0.757 202 L CB -0.554 41.524 42.059 0.032 0.000 0.899 202 L HN 0.276 nan 8.230 nan 0.000 0.434 203 A N -1.780 121.026 122.820 -0.024 0.000 2.066 203 A HA -0.123 4.197 4.320 0.000 0.000 0.218 203 A C 2.075 179.582 177.584 -0.129 0.000 1.157 203 A CA 1.038 53.021 52.037 -0.090 0.000 0.670 203 A CB -0.952 17.966 19.000 -0.137 0.000 0.804 203 A HN 0.461 nan 8.150 nan 0.000 0.453 204 F N -0.096 119.765 119.950 -0.149 0.000 2.365 204 F HA -0.057 4.471 4.527 0.000 0.000 0.300 204 F C 2.438 178.245 175.800 0.012 0.000 1.090 204 F CA 1.074 59.009 58.000 -0.107 0.000 1.408 204 F CB 0.165 39.069 39.000 -0.161 0.000 1.060 204 F HN 0.287 nan 8.300 nan 0.000 0.534 205 A N -0.635 122.295 122.820 0.183 0.000 2.195 205 A HA 0.010 4.330 4.320 0.000 0.000 0.210 205 A C 2.096 179.719 177.584 0.064 0.000 1.165 205 A CA 0.221 52.387 52.037 0.214 0.000 0.806 205 A CB -0.580 18.503 19.000 0.138 0.000 0.847 205 A HN 0.301 nan 8.150 nan 0.000 0.482 206 R N 0.967 121.444 120.500 -0.038 0.000 2.134 206 R HA -0.154 4.186 4.340 0.000 0.000 0.248 206 R C -0.884 175.301 176.300 -0.192 0.000 1.143 206 R CA 2.307 58.347 56.100 -0.100 0.000 0.957 206 R CB -0.990 29.240 30.300 -0.117 0.000 0.867 206 R HN 0.440 nan 8.270 nan 0.000 0.441 207 P HA -0.072 nan 4.420 nan 0.000 0.242 207 P C -0.177 176.671 177.300 -0.754 0.000 1.197 207 P CA 1.093 63.839 63.100 -0.589 0.000 0.765 207 P CB 0.109 31.370 31.700 -0.731 0.000 0.936 208 Y N -0.515 119.777 120.300 -0.013 0.000 2.585 208 Y HA 0.445 4.995 4.550 0.000 0.000 0.272 208 Y C 1.648 177.542 175.900 -0.011 0.000 1.119 208 Y CA -0.506 57.588 58.100 -0.011 0.000 1.255 208 Y CB -0.720 37.733 38.460 -0.012 0.000 1.284 208 Y HN -0.139 nan 8.280 nan 0.000 0.499 209 A N 0.595 123.475 122.820 0.101 0.000 2.287 209 A HA 0.257 4.577 4.320 0.000 0.000 0.273 209 A C 0.611 178.208 177.584 0.021 0.000 1.091 209 A CA 0.023 52.096 52.037 0.059 0.000 0.817 209 A CB 0.211 19.239 19.000 0.047 0.000 1.069 209 A HN 0.306 nan 8.150 nan 0.000 0.492 210 D N -0.872 119.540 120.400 0.020 0.000 2.355 210 D HA 0.112 4.752 4.640 0.000 0.000 0.206 210 D C 0.163 176.466 176.300 0.004 0.000 1.010 210 D CA 0.822 54.827 54.000 0.008 0.000 0.875 210 D CB 0.409 41.217 40.800 0.012 0.000 0.966 210 D HN 0.383 nan 8.370 nan 0.000 0.512 211 R N 0.620 121.126 120.500 0.010 0.000 2.510 211 R HA 0.367 4.707 4.340 0.000 0.000 0.287 211 R C -1.670 174.638 176.300 0.013 0.000 1.084 211 R CA -0.291 55.814 56.100 0.008 0.000 0.934 211 R CB 0.805 31.111 30.300 0.010 0.000 1.201 211 R HN -0.173 nan 8.270 nan 0.000 0.431 212 L N 3.988 125.216 121.223 0.008 0.000 2.325 212 L HA 0.724 5.064 4.340 0.000 0.000 0.279 212 L C -0.540 176.338 176.870 0.014 0.000 1.054 212 L CA -1.142 53.705 54.840 0.012 0.000 0.804 212 L CB 1.854 43.916 42.059 0.004 0.000 1.200 212 L HN 0.311 nan 8.230 nan 0.000 0.436 213 V N 2.239 122.164 119.914 0.019 0.000 2.733 213 V HA 0.291 4.411 4.120 0.000 0.000 0.306 213 V C -0.604 175.505 176.094 0.025 0.000 1.084 213 V CA -0.791 61.522 62.300 0.021 0.000 0.905 213 V CB 2.230 34.066 31.823 0.022 0.000 1.010 213 V HN 0.722 nan 8.190 nan 0.000 0.424 214 N N 6.674 125.388 118.700 0.024 0.000 2.485 214 N HA 0.311 5.051 4.740 0.000 0.000 0.243 214 N C -1.527 173.999 175.510 0.027 0.000 0.987 214 N CA -1.940 51.126 53.050 0.028 0.000 0.940 214 N CB 2.347 40.850 38.487 0.027 0.000 1.122 214 N HN 0.326 nan 8.380 nan 0.000 0.509 215 P HA -0.130 nan 4.420 nan 0.000 0.221 215 P C 1.355 178.672 177.300 0.028 0.000 1.145 215 P CA 0.879 63.997 63.100 0.030 0.000 0.795 215 P CB 0.646 32.367 31.700 0.034 0.000 0.775 216 L N -0.580 120.660 121.223 0.029 0.000 2.127 216 L HA -0.059 4.282 4.340 0.000 0.000 0.203 216 L C 3.076 179.960 176.870 0.023 0.000 1.080 216 L CA 1.892 56.747 54.840 0.026 0.000 0.768 216 L CB -1.437 40.639 42.059 0.028 0.000 0.924 216 L HN -0.024 nan 8.230 nan 0.000 0.444 217 E N 0.332 120.545 120.200 0.022 0.000 2.170 217 E HA 0.008 4.358 4.350 0.000 0.000 0.191 217 E C 0.777 177.387 176.600 0.017 0.000 0.981 217 E CA 0.602 57.014 56.400 0.019 0.000 0.830 217 E CB -0.005 29.706 29.700 0.018 0.000 0.775 217 E HN 0.551 nan 8.360 nan 0.000 0.470 218 E N -0.391 119.820 120.200 0.018 0.000 2.336 218 E HA 0.358 4.708 4.350 0.000 0.000 0.267 218 E C -1.626 174.985 176.600 0.018 0.000 0.906 218 E CA -0.856 55.554 56.400 0.016 0.000 0.781 218 E CB 1.863 31.573 29.700 0.015 0.000 1.261 218 E HN 0.217 nan 8.360 nan 0.000 0.436 219 D N 2.637 123.047 120.400 0.016 0.000 2.374 219 D HA 0.007 4.647 4.640 0.000 0.000 0.240 219 D C 0.745 177.056 176.300 0.019 0.000 1.229 219 D CA -0.231 53.779 54.000 0.018 0.000 0.895 219 D CB 0.678 41.487 40.800 0.015 0.000 1.046 219 D HN 0.281 nan 8.370 nan 0.000 0.498 220 L N 4.946 126.183 121.223 0.023 0.000 1.997 220 L HA -0.199 4.141 4.340 0.000 0.000 0.216 220 L C 1.741 178.624 176.870 0.022 0.000 1.074 220 L CA 1.673 56.528 54.840 0.024 0.000 0.763 220 L CB -0.773 41.303 42.059 0.029 0.000 0.890 220 L HN 0.506 nan 8.230 nan 0.000 0.434 221 L N -0.353 120.883 121.223 0.023 0.000 2.013 221 L HA -0.249 4.091 4.340 0.000 0.000 0.212 221 L C 2.665 179.545 176.870 0.017 0.000 1.073 221 L CA 2.084 56.937 54.840 0.021 0.000 0.753 221 L CB -1.211 40.860 42.059 0.021 0.000 0.890 221 L HN 0.476 nan 8.230 nan 0.000 0.432 222 E N -0.818 119.391 120.200 0.015 0.000 2.072 222 E HA -0.144 4.206 4.350 0.000 0.000 0.191 222 E C 2.181 178.789 176.600 0.012 0.000 0.985 222 E CA 1.319 57.726 56.400 0.012 0.000 0.801 222 E CB -0.227 29.480 29.700 0.011 0.000 0.750 222 E HN 0.238 nan 8.360 nan 0.000 0.452 223 V N -0.146 119.776 119.914 0.013 0.000 2.295 223 V HA -0.251 3.869 4.120 0.000 0.000 0.246 223 V C 2.450 178.552 176.094 0.013 0.000 1.049 223 V CA 1.620 63.928 62.300 0.013 0.000 1.024 223 V CB -0.570 31.261 31.823 0.014 0.000 0.648 223 V HN 0.180 nan 8.190 nan 0.000 0.447 224 V N 0.083 120.006 119.914 0.015 0.000 2.255 224 V HA -0.337 3.783 4.120 0.000 0.000 0.247 224 V C 2.602 178.705 176.094 0.014 0.000 1.051 224 V CA 2.645 64.954 62.300 0.016 0.000 1.018 224 V CB -0.779 31.055 31.823 0.018 0.000 0.641 224 V HN 0.525 nan 8.190 nan 0.000 0.445 225 R N -0.394 120.114 120.500 0.013 0.000 2.159 225 R HA -0.172 4.168 4.340 0.000 0.000 0.237 225 R C 2.411 178.717 176.300 0.009 0.000 1.131 225 R CA 1.635 57.742 56.100 0.011 0.000 0.982 225 R CB -0.152 30.154 30.300 0.011 0.000 0.868 225 R HN 0.431 nan 8.270 nan 0.000 0.453 226 R N -0.776 119.730 120.500 0.009 0.000 2.161 226 R HA 0.025 4.365 4.340 0.000 0.000 0.213 226 R C 2.066 178.370 176.300 0.008 0.000 1.055 226 R CA 0.850 56.954 56.100 0.008 0.000 0.996 226 R CB 0.291 30.595 30.300 0.007 0.000 0.901 226 R HN 0.099 nan 8.270 nan 0.000 0.456 227 V N 0.140 120.059 119.914 0.009 0.000 2.446 227 V HA -0.151 3.969 4.120 0.000 0.000 0.244 227 V C 2.347 178.446 176.094 0.009 0.000 1.039 227 V CA 2.199 64.505 62.300 0.009 0.000 1.045 227 V CB -0.018 31.811 31.823 0.010 0.000 0.681 227 V HN 0.501 nan 8.190 nan 0.000 0.459 228 T N -3.532 111.029 114.554 0.010 0.000 3.039 228 T HA 0.363 4.713 4.350 0.000 0.000 0.250 228 T C 1.590 176.296 174.700 0.009 0.000 1.052 228 T CA 1.339 63.445 62.100 0.010 0.000 1.125 228 T CB 0.948 69.823 68.868 0.012 0.000 0.908 228 T HN 0.846 nan 8.240 nan 0.000 0.473 229 G N 0.456 109.261 108.800 0.009 0.000 2.253 229 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 229 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 229 G C 0.829 175.734 174.900 0.008 0.000 0.997 229 G CA 0.652 45.757 45.100 0.008 0.000 0.640 229 G HN 1.382 nan 8.290 nan 0.000 0.496 230 S N -1.629 114.077 115.700 0.010 0.000 5.707 230 S HA 0.694 5.165 4.470 0.000 0.000 0.128 230 S C 0.890 175.497 174.600 0.013 0.000 1.212 230 S CA 0.931 59.137 58.200 0.010 0.000 1.212 230 S CB 0.664 63.870 63.200 0.010 0.000 2.049 230 S HN 1.870 nan 8.310 nan 0.000 0.680 231 G N 1.278 110.086 108.800 0.014 0.000 3.105 231 G HA2 0.710 4.670 3.960 0.000 0.000 0.277 231 G HA3 0.710 4.670 3.960 0.000 0.000 0.277 231 G C -0.585 174.325 174.900 0.016 0.000 1.375 231 G CA -0.235 44.875 45.100 0.016 0.000 0.962 231 G HN 1.332 nan 8.290 nan 0.000 0.541 232 V N -2.354 117.570 119.914 0.017 0.000 2.973 232 V HA 0.586 4.706 4.120 0.000 0.000 0.314 232 V C 0.725 176.829 176.094 0.016 0.000 1.066 232 V CA -0.427 61.882 62.300 0.016 0.000 1.021 232 V CB 1.735 33.567 31.823 0.015 0.000 1.076 232 V HN 0.846 nan 8.190 nan 0.000 0.462 233 E N 0.983 121.191 120.200 0.014 0.000 2.190 233 E HA 0.189 4.539 4.350 0.000 0.000 0.191 233 E C -0.105 176.502 176.600 0.011 0.000 0.978 233 E CA 0.577 56.985 56.400 0.014 0.000 0.839 233 E CB 0.712 30.419 29.700 0.013 0.000 0.787 233 E HN 0.585 nan 8.360 nan 0.000 0.473 234 V N 1.720 121.636 119.914 0.003 0.000 2.735 234 V HA 0.304 4.424 4.120 0.000 0.000 0.310 234 V C -1.071 175.016 176.094 -0.011 0.000 1.061 234 V CA -0.973 61.321 62.300 -0.011 0.000 0.913 234 V CB 2.141 33.947 31.823 -0.029 0.000 1.005 234 V HN 0.048 nan 8.190 nan 0.000 0.428 235 L N 5.885 127.094 121.223 -0.023 0.000 2.319 235 L HA 0.624 4.964 4.340 0.000 0.000 0.281 235 L C -1.013 175.808 176.870 -0.081 0.000 1.005 235 L CA 0.004 54.825 54.840 -0.031 0.000 0.828 235 L CB 1.263 43.309 42.059 -0.020 0.000 1.227 235 L HN 0.565 nan 8.230 nan 0.000 0.415 236 L N 5.045 126.223 121.223 -0.075 0.000 2.277 236 L HA 0.488 4.828 4.340 0.000 0.000 0.284 236 L C -0.071 176.620 176.870 -0.298 0.000 1.028 236 L CA -0.467 54.262 54.840 -0.185 0.000 0.835 236 L CB 1.179 43.284 42.059 0.076 0.000 1.215 236 L HN 0.556 nan 8.230 nan 0.000 0.425 237 E N 3.239 123.139 120.200 -0.500 0.000 2.089 237 E HA 0.222 4.572 4.350 0.000 0.000 0.284 237 E C -0.621 175.594 176.600 -0.642 0.000 1.023 237 E CA -0.172 55.989 56.400 -0.397 0.000 0.819 237 E CB 0.804 30.346 29.700 -0.263 0.000 1.076 237 E HN 0.386 nan 8.360 nan 0.000 0.396 238 F N 1.445 121.353 119.950 -0.070 0.000 2.775 238 F HA 0.071 4.598 4.527 0.000 0.000 0.313 238 F C 1.690 177.456 175.800 -0.057 0.000 1.121 238 F CA -0.088 57.868 58.000 -0.073 0.000 1.206 238 F CB 0.577 39.529 39.000 -0.081 0.000 1.052 238 F HN 0.367 nan 8.300 nan 0.000 0.524 239 S N -1.155 114.587 115.700 0.070 0.000 2.514 239 S HA 0.350 4.820 4.470 0.000 0.000 0.223 239 S C 1.933 176.540 174.600 0.012 0.000 1.046 239 S CA 0.613 58.840 58.200 0.046 0.000 0.914 239 S CB 0.269 63.493 63.200 0.040 0.000 0.807 239 S HN 0.473 nan 8.310 nan 0.000 0.497 240 G N 2.260 111.047 108.800 -0.023 0.000 2.175 240 G HA2 -0.305 3.656 3.960 0.000 0.000 0.265 240 G HA3 -0.305 3.656 3.960 0.000 0.000 0.265 240 G C -0.027 174.860 174.900 -0.022 0.000 0.979 240 G CA 0.373 45.452 45.100 -0.035 0.000 0.663 240 G HN 0.716 nan 8.290 nan 0.000 0.533 241 N N 0.726 119.420 118.700 -0.009 0.000 2.408 241 N HA 0.211 4.951 4.740 0.000 0.000 0.257 241 N C 1.232 176.743 175.510 0.003 0.000 1.064 241 N CA 0.543 53.599 53.050 0.009 0.000 0.952 241 N CB 0.837 39.339 38.487 0.025 0.000 1.093 241 N HN 0.517 nan 8.380 nan 0.000 0.490 242 E N 4.128 124.338 120.200 0.017 0.000 2.086 242 E HA -0.278 4.072 4.350 0.000 0.000 0.200 242 E C 1.501 178.175 176.600 0.123 0.000 1.012 242 E CA 2.030 58.451 56.400 0.034 0.000 0.812 242 E CB -0.029 29.740 29.700 0.114 0.000 0.743 242 E HN 0.741 nan 8.360 nan 0.000 0.453 243 A N 0.859 123.762 122.820 0.138 0.000 1.902 243 A HA -0.114 4.206 4.320 0.000 0.000 0.217 243 A C 2.423 180.076 177.584 0.115 0.000 1.181 243 A CA 2.021 54.152 52.037 0.156 0.000 0.623 243 A CB -0.906 18.151 19.000 0.095 0.000 0.818 243 A HN 0.466 nan 8.150 nan 0.000 0.443 244 A N -0.133 122.724 122.820 0.061 0.000 1.898 244 A HA -0.046 4.275 4.320 0.000 0.000 0.216 244 A C 2.116 179.708 177.584 0.013 0.000 1.181 244 A CA 1.417 53.476 52.037 0.038 0.000 0.620 244 A CB -0.588 18.426 19.000 0.024 0.000 0.819 244 A HN 0.493 nan 8.150 nan 0.000 0.442 245 I N -0.890 119.655 120.570 -0.041 0.000 2.127 245 I HA -0.301 3.870 4.170 0.000 0.000 0.241 245 I C 2.487 178.557 176.117 -0.079 0.000 1.075 245 I CA 1.552 62.782 61.300 -0.116 0.000 1.334 245 I CB -0.612 37.243 38.000 -0.242 0.000 1.040 245 I HN 0.417 nan 8.210 nan 0.000 0.405 246 H N 0.120 119.231 119.070 0.068 0.000 2.387 246 H HA -0.200 4.356 4.556 0.000 0.000 0.299 246 H C 2.167 177.527 175.328 0.053 0.000 1.090 246 H CA 1.517 57.614 56.048 0.082 0.000 1.332 246 H CB -0.253 29.551 29.762 0.070 0.000 1.386 246 H HN 0.500 nan 8.280 nan 0.000 0.516 247 Q N 0.203 120.096 119.800 0.154 0.000 2.046 247 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 247 Q C 2.584 178.623 176.000 0.065 0.000 0.975 247 Q CA 1.185 57.045 55.803 0.094 0.000 0.836 247 Q CB -0.147 28.635 28.738 0.073 0.000 0.896 247 Q HN 0.466 nan 8.270 nan 0.000 0.428 248 G N 1.067 109.894 108.800 0.046 0.000 2.446 248 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 248 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 248 G C 1.394 176.315 174.900 0.036 0.000 1.168 248 G CA 0.856 45.973 45.100 0.028 0.000 0.771 248 G HN 0.297 nan 8.290 nan 0.000 0.551 249 L N -0.306 120.948 121.223 0.053 0.000 2.046 249 L HA -0.063 4.277 4.340 0.000 0.000 0.208 249 L C 3.093 179.999 176.870 0.060 0.000 1.077 249 L CA 1.039 55.920 54.840 0.069 0.000 0.747 249 L CB -0.332 41.797 42.059 0.117 0.000 0.896 249 L HN 0.233 nan 8.230 nan 0.000 0.432 250 M N -0.779 118.859 119.600 0.063 0.000 2.229 250 M HA -0.149 4.331 4.480 0.000 0.000 0.264 250 M C 2.340 178.661 176.300 0.035 0.000 1.063 250 M CA 1.595 56.923 55.300 0.047 0.000 1.114 250 M CB -0.355 32.273 32.600 0.048 0.000 1.387 250 M HN 0.316 nan 8.290 nan 0.000 0.420 251 A N -0.024 122.817 122.820 0.035 0.000 2.119 251 A HA 0.028 4.348 4.320 0.000 0.000 0.217 251 A C 0.884 178.483 177.584 0.025 0.000 1.153 251 A CA 0.361 52.415 52.037 0.028 0.000 0.692 251 A CB -0.338 18.678 19.000 0.027 0.000 0.799 251 A HN 0.316 nan 8.150 nan 0.000 0.458 252 L N 1.104 122.344 121.223 0.028 0.000 2.380 252 L HA 0.306 4.646 4.340 0.000 0.000 0.273 252 L C 0.359 177.244 176.870 0.025 0.000 1.138 252 L CA -0.417 54.439 54.840 0.027 0.000 0.832 252 L CB 0.508 42.588 42.059 0.034 0.000 1.124 252 L HN 0.451 nan 8.230 nan 0.000 0.454 253 I N 2.926 123.509 120.570 0.023 0.000 2.720 253 I HA 0.399 4.569 4.170 0.000 0.000 0.287 253 I C -2.127 174.004 176.117 0.022 0.000 1.090 253 I CA -1.987 59.325 61.300 0.020 0.000 1.384 253 I CB 0.401 38.411 38.000 0.018 0.000 1.420 253 I HN 0.482 nan 8.210 nan 0.000 0.575 254 P HA 0.085 nan 4.420 nan 0.000 0.265 254 P C 0.683 177.997 177.300 0.023 0.000 1.187 254 P CA 1.171 64.282 63.100 0.019 0.000 0.766 254 P CB 0.588 32.296 31.700 0.013 0.000 0.820 255 G N 1.456 110.272 108.800 0.027 0.000 2.179 255 G HA2 -0.181 3.780 3.960 0.000 0.000 0.260 255 G HA3 -0.181 3.780 3.960 0.000 0.000 0.260 255 G C 0.669 175.596 174.900 0.044 0.000 0.977 255 G CA -0.059 45.061 45.100 0.033 0.000 0.641 255 G HN 0.892 nan 8.290 nan 0.000 0.533 256 G N -0.703 108.124 108.800 0.044 0.000 2.621 256 G HA2 0.562 4.522 3.960 0.000 0.000 0.271 256 G HA3 0.562 4.522 3.960 0.000 0.000 0.271 256 G C -0.214 174.732 174.900 0.077 0.000 1.236 256 G CA -0.183 44.947 45.100 0.050 0.000 0.958 256 G HN 0.456 nan 8.290 nan 0.000 0.512 257 E N -0.939 119.308 120.200 0.078 0.000 2.212 257 E HA 0.535 4.885 4.350 0.000 0.000 0.268 257 E C -0.680 175.968 176.600 0.081 0.000 0.902 257 E CA -0.809 55.670 56.400 0.133 0.000 0.779 257 E CB 2.187 31.967 29.700 0.133 0.000 1.172 257 E HN 0.525 nan 8.360 nan 0.000 0.409 258 A N 3.518 126.413 122.820 0.125 0.000 2.291 258 A HA 0.434 4.754 4.320 0.000 0.000 0.311 258 A C -0.534 177.083 177.584 0.055 0.000 1.224 258 A CA -0.886 51.178 52.037 0.044 0.000 0.821 258 A CB 0.591 19.610 19.000 0.031 0.000 1.172 258 A HN 0.457 nan 8.150 nan 0.000 0.494 259 R N 3.296 123.751 120.500 -0.076 0.000 2.246 259 R HA 0.424 4.764 4.340 0.000 0.000 0.332 259 R C -1.188 174.956 176.300 -0.259 0.000 0.974 259 R CA -0.148 55.866 56.100 -0.143 0.000 0.837 259 R CB 0.860 31.007 30.300 -0.255 0.000 1.145 259 R HN 0.663 nan 8.270 nan 0.000 0.467 260 I N 4.356 124.799 120.570 -0.210 0.000 2.328 260 I HA 0.098 4.268 4.170 0.000 0.000 0.287 260 I C 0.971 176.914 176.117 -0.290 0.000 1.012 260 I CA -0.364 60.770 61.300 -0.277 0.000 1.195 260 I CB 1.598 39.478 38.000 -0.199 0.000 1.350 260 I HN 0.426 nan 8.210 nan 0.000 0.464 261 L N 5.665 126.651 121.223 -0.396 0.000 2.388 261 L HA 0.478 4.818 4.340 0.000 0.000 0.209 261 L C 1.498 178.267 176.870 -0.168 0.000 1.061 261 L CA 0.606 55.283 54.840 -0.272 0.000 0.834 261 L CB 0.086 41.986 42.059 -0.266 0.000 1.029 261 L HN 0.576 nan 8.230 nan 0.000 0.473 262 G N 1.706 110.392 108.800 -0.191 0.000 2.265 262 G HA2 0.207 4.167 3.960 0.000 0.000 0.240 262 G HA3 0.207 4.167 3.960 0.000 0.000 0.240 262 G C -0.099 174.749 174.900 -0.086 0.000 1.270 262 G CA -0.209 44.834 45.100 -0.096 0.000 0.901 262 G HN 0.127 nan 8.290 nan 0.000 0.507 263 I N 4.599 125.137 120.570 -0.053 0.000 2.310 263 I HA 0.195 4.365 4.170 0.000 0.000 0.287 263 I C -1.848 174.248 176.117 -0.035 0.000 1.073 263 I CA -2.217 59.053 61.300 -0.049 0.000 1.216 263 I CB 0.625 38.600 38.000 -0.041 0.000 1.415 263 I HN 0.255 nan 8.210 nan 0.000 0.480 264 P HA 0.085 nan 4.420 nan 0.000 0.268 264 P C 1.031 178.323 177.300 -0.013 0.000 1.208 264 P CA 0.023 63.104 63.100 -0.031 0.000 0.777 264 P CB 0.685 32.355 31.700 -0.050 0.000 0.875 265 S N -0.633 115.069 115.700 0.004 0.000 2.436 265 S HA 0.018 4.488 4.470 0.000 0.000 0.228 265 S C 0.414 175.019 174.600 0.008 0.000 1.014 265 S CA 0.589 58.796 58.200 0.012 0.000 0.950 265 S CB -0.159 63.058 63.200 0.029 0.000 0.784 265 S HN 0.408 nan 8.310 nan 0.000 0.504 266 D N 1.389 121.793 120.400 0.007 0.000 2.523 266 D HA 0.492 5.133 4.640 0.000 0.000 0.236 266 D C -3.038 173.264 176.300 0.003 0.000 1.094 266 D CA -1.638 52.367 54.000 0.008 0.000 0.942 266 D CB 1.293 42.104 40.800 0.017 0.000 1.447 266 D HN 0.012 nan 8.370 nan 0.000 0.479 267 P HA 0.146 nan 4.420 nan 0.000 0.267 267 P C -0.241 177.073 177.300 0.023 0.000 1.200 267 P CA -0.035 63.067 63.100 0.003 0.000 0.772 267 P CB 0.491 32.197 31.700 0.011 0.000 0.855 268 I N -0.959 119.625 120.570 0.025 0.000 2.924 268 I HA 0.565 4.735 4.170 0.000 0.000 0.316 268 I C 0.147 176.355 176.117 0.152 0.000 1.014 268 I CA -1.395 59.955 61.300 0.084 0.000 1.106 268 I CB 1.663 39.685 38.000 0.036 0.000 1.311 268 I HN 0.136 nan 8.210 nan 0.000 0.502 269 R N 2.787 123.427 120.500 0.234 0.000 2.221 269 R HA 0.383 4.723 4.340 0.000 0.000 0.327 269 R C -2.024 174.513 176.300 0.394 0.000 1.033 269 R CA -0.337 55.892 56.100 0.216 0.000 0.887 269 R CB 0.688 31.061 30.300 0.121 0.000 1.057 269 R HN 0.679 nan 8.270 nan 0.000 0.455 270 F N 3.754 123.774 119.950 0.117 0.000 2.518 270 F HA 0.217 4.744 4.527 0.000 0.000 0.323 270 F C -0.794 175.051 175.800 0.075 0.000 1.129 270 F CA -1.525 56.554 58.000 0.130 0.000 0.920 270 F CB 1.701 40.736 39.000 0.058 0.000 1.160 270 F HN 0.522 nan 8.300 nan 0.000 0.440 271 D N 6.580 126.729 120.400 -0.419 0.000 2.524 271 D HA 0.145 4.785 4.640 0.000 0.000 0.222 271 D C 1.388 177.286 176.300 -0.670 0.000 1.142 271 D CA 0.147 53.915 54.000 -0.387 0.000 0.973 271 D CB 0.189 40.849 40.800 -0.234 0.000 1.025 271 D HN 0.715 nan 8.370 nan 0.000 0.519 272 L N 2.341 123.229 121.223 -0.558 0.000 1.991 272 L HA -0.337 4.003 4.340 0.000 0.000 0.221 272 L C 2.149 178.865 176.870 -0.258 0.000 1.079 272 L CA 2.000 56.611 54.840 -0.383 0.000 0.778 272 L CB -0.395 41.626 42.059 -0.063 0.000 0.893 272 L HN 0.488 nan 8.230 nan 0.000 0.437 273 A N -0.516 122.202 122.820 -0.170 0.000 1.865 273 A HA -0.191 4.129 4.320 0.000 0.000 0.217 273 A C 2.279 179.790 177.584 -0.121 0.000 1.191 273 A CA 2.025 53.995 52.037 -0.111 0.000 0.623 273 A CB -1.356 17.596 19.000 -0.080 0.000 0.826 273 A HN 0.551 nan 8.150 nan 0.000 0.444 274 G N -0.791 107.917 108.800 -0.154 0.000 2.394 274 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 274 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 274 G C 1.390 176.216 174.900 -0.124 0.000 1.165 274 G CA 0.908 45.934 45.100 -0.123 0.000 0.784 274 G HN 0.667 nan 8.290 nan 0.000 0.535 275 E N -0.960 119.108 120.200 -0.220 0.000 2.400 275 E HA 0.229 4.579 4.350 0.000 0.000 0.195 275 E C 1.810 178.385 176.600 -0.041 0.000 1.012 275 E CA 0.027 56.345 56.400 -0.138 0.000 0.875 275 E CB 0.409 29.996 29.700 -0.188 0.000 0.859 275 E HN 0.372 nan 8.360 nan 0.000 0.498 276 L N -0.850 120.329 121.223 -0.074 0.000 2.862 276 L HA 0.083 4.423 4.340 0.000 0.000 0.169 276 L C 1.881 178.755 176.870 0.008 0.000 1.164 276 L CA 0.369 55.232 54.840 0.038 0.000 0.858 276 L CB -0.185 41.962 42.059 0.146 0.000 1.329 276 L HN -0.155 nan 8.230 nan 0.000 0.514 277 V N 0.710 120.616 119.914 -0.014 0.000 2.219 277 V HA -0.377 3.743 4.120 0.000 0.000 0.248 277 V C 2.510 178.595 176.094 -0.015 0.000 1.053 277 V CA 2.828 65.120 62.300 -0.013 0.000 1.009 277 V CB -0.801 31.009 31.823 -0.022 0.000 0.636 277 V HN 0.462 nan 8.190 nan 0.000 0.445 278 M N -0.853 118.731 119.600 -0.026 0.000 2.358 278 M HA -0.119 4.361 4.480 0.000 0.000 0.264 278 M C 2.081 178.374 176.300 -0.012 0.000 1.064 278 M CA 1.541 56.829 55.300 -0.021 0.000 1.093 278 M CB -0.340 32.243 32.600 -0.029 0.000 1.401 278 M HN 0.209 nan 8.290 nan 0.000 0.440 279 R N -0.039 120.456 120.500 -0.009 0.000 2.334 279 R HA 0.168 4.508 4.340 0.000 0.000 0.216 279 R C 0.876 177.182 176.300 0.011 0.000 0.905 279 R CA 0.307 56.408 56.100 0.002 0.000 1.064 279 R CB 0.276 30.579 30.300 0.005 0.000 1.046 279 R HN 0.493 nan 8.270 nan 0.000 0.508 280 G N 1.832 110.637 108.800 0.009 0.000 2.273 280 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 280 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 280 G C 0.071 174.986 174.900 0.025 0.000 1.047 280 G CA -0.040 45.068 45.100 0.014 0.000 0.869 280 G HN 0.127 nan 8.290 nan 0.000 0.502 281 I N 0.458 121.047 120.570 0.031 0.000 2.532 281 I HA 0.404 4.574 4.170 0.000 0.000 0.292 281 I C 0.774 176.914 176.117 0.040 0.000 1.014 281 I CA -0.034 61.295 61.300 0.048 0.000 1.340 281 I CB 1.263 39.301 38.000 0.063 0.000 1.422 281 I HN 0.036 nan 8.210 nan 0.000 0.528 282 T N 4.941 119.529 114.554 0.057 0.000 2.786 282 T HA 0.607 4.957 4.350 0.000 0.000 0.283 282 T C -0.050 174.670 174.700 0.033 0.000 0.992 282 T CA -0.514 61.579 62.100 -0.012 0.000 0.954 282 T CB 1.475 70.328 68.868 -0.026 0.000 0.934 282 T HN 0.694 nan 8.240 nan 0.000 0.440 283 A N 3.477 126.260 122.820 -0.062 0.000 2.249 283 A HA 0.729 5.049 4.320 0.000 0.000 0.314 283 A C -0.743 176.788 177.584 -0.088 0.000 1.290 283 A CA -0.553 51.478 52.037 -0.011 0.000 0.893 283 A CB -0.118 18.856 19.000 -0.044 0.000 1.165 283 A HN 0.730 nan 8.150 nan 0.000 0.530 284 F N 2.074 121.972 119.950 -0.085 0.000 2.371 284 F HA 0.467 4.994 4.527 0.000 0.000 0.363 284 F C 1.210 176.930 175.800 -0.132 0.000 1.122 284 F CA -0.444 57.501 58.000 -0.091 0.000 1.129 284 F CB 1.758 40.703 39.000 -0.092 0.000 1.173 284 F HN 0.627 nan 8.300 nan 0.000 0.489 285 G N 5.479 114.290 108.800 0.018 0.000 2.365 285 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 285 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 285 G C -0.346 174.527 174.900 -0.045 0.000 1.128 285 G CA -0.392 44.682 45.100 -0.043 0.000 0.971 285 G HN 0.388 nan 8.290 nan 0.000 0.422 286 I N 1.816 122.302 120.570 -0.140 0.000 2.331 286 I HA 0.576 4.746 4.170 0.000 0.000 0.292 286 I C 0.401 176.411 176.117 -0.178 0.000 0.998 286 I CA -1.097 60.031 61.300 -0.287 0.000 1.267 286 I CB 1.015 38.735 38.000 -0.466 0.000 1.386 286 I HN 0.501 nan 8.210 nan 0.000 0.476 287 A N 4.146 126.927 122.820 -0.065 0.000 2.422 287 A HA 0.800 5.120 4.320 0.000 0.000 0.302 287 A C 0.326 178.034 177.584 0.208 0.000 1.041 287 A CA 0.087 52.177 52.037 0.088 0.000 0.708 287 A CB 1.440 20.528 19.000 0.146 0.000 1.257 287 A HN 1.177 nan 8.150 nan 0.000 0.414 288 G N 1.585 110.453 108.800 0.114 0.000 2.574 288 G HA2 -0.172 3.788 3.960 0.000 0.000 0.282 288 G HA3 -0.172 3.788 3.960 0.000 0.000 0.282 288 G C -0.123 174.823 174.900 0.077 0.000 1.257 288 G CA 0.607 45.706 45.100 -0.002 0.000 0.956 288 G HN 1.119 nan 8.290 nan 0.000 0.560 289 R N -0.161 120.309 120.500 -0.051 0.000 2.561 289 R HA 0.464 4.804 4.340 0.000 0.000 0.297 289 R C 0.212 176.338 176.300 -0.291 0.000 0.969 289 R CA -0.896 55.101 56.100 -0.171 0.000 0.879 289 R CB 1.537 31.695 30.300 -0.238 0.000 1.178 289 R HN 0.540 nan 8.270 nan 0.000 0.445 290 R N 2.262 122.342 120.500 -0.701 0.000 2.473 290 R HA -0.039 4.301 4.340 0.000 0.000 0.315 290 R C -0.183 175.993 176.300 -0.207 0.000 0.972 290 R CA -0.214 55.561 56.100 -0.542 0.000 1.047 290 R CB 0.202 30.147 30.300 -0.591 0.000 0.932 290 R HN 0.214 nan 8.270 nan 0.000 0.411 291 L N 5.439 126.578 121.223 -0.140 0.000 2.704 291 L HA -0.133 4.207 4.340 0.000 0.000 0.279 291 L C 0.309 176.921 176.870 -0.430 0.000 1.147 291 L CA 1.127 55.655 54.840 -0.519 0.000 0.994 291 L CB -1.275 40.338 42.059 -0.743 0.000 1.332 291 L HN 0.847 nan 8.230 nan 0.000 0.471 292 W N -0.716 120.715 121.300 0.218 0.000 0.423 292 W HA -0.407 4.253 4.660 0.000 0.000 0.216 292 W C 1.804 178.433 176.519 0.183 0.000 0.920 292 W CA 0.535 58.032 57.345 0.253 0.000 0.330 292 W CB -1.171 28.422 29.460 0.222 0.000 1.913 292 W HN 0.364 nan 8.180 nan 0.000 1.099 293 Q N 0.639 120.614 119.800 0.290 0.000 2.084 293 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 293 Q C 1.834 177.866 176.000 0.053 0.000 0.978 293 Q CA 2.879 58.770 55.803 0.145 0.000 0.844 293 Q CB -0.852 27.914 28.738 0.048 0.000 0.898 293 Q HN 0.360 nan 8.270 nan 0.000 0.426 294 T N -0.430 114.095 114.554 -0.048 0.000 2.746 294 T HA -0.176 4.174 4.350 0.000 0.000 0.267 294 T C 1.094 175.655 174.700 -0.232 0.000 1.039 294 T CA 1.326 63.312 62.100 -0.189 0.000 1.142 294 T CB -0.447 68.213 68.868 -0.347 0.000 0.866 294 T HN 0.395 nan 8.240 nan 0.000 0.444 295 W N 1.268 122.422 121.300 -0.243 0.000 2.374 295 W HA 0.060 4.720 4.660 0.000 0.000 0.288 295 W C 2.451 178.644 176.519 -0.544 0.000 1.218 295 W CA 0.611 57.607 57.345 -0.583 0.000 1.245 295 W CB -0.527 28.337 29.460 -0.993 0.000 1.126 295 W HN 0.229 nan 8.180 nan 0.000 0.545 296 M N -0.505 119.125 119.600 0.050 0.000 2.077 296 M HA -0.246 4.234 4.480 0.000 0.000 0.261 296 M C 2.132 178.460 176.300 0.046 0.000 1.070 296 M CA 1.739 57.148 55.300 0.181 0.000 1.125 296 M CB -0.914 31.836 32.600 0.250 0.000 1.339 296 M HN 0.021 nan 8.290 nan 0.000 0.409 297 Q N 0.065 119.869 119.800 0.006 0.000 2.030 297 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 297 Q C 2.220 178.219 176.000 -0.002 0.000 0.986 297 Q CA 1.718 57.523 55.803 0.003 0.000 0.843 297 Q CB -0.615 28.150 28.738 0.044 0.000 0.904 297 Q HN 0.687 nan 8.270 nan 0.000 0.420 298 G N 0.650 109.387 108.800 -0.106 0.000 2.480 298 G HA2 -0.341 3.619 3.960 0.000 0.000 0.216 298 G HA3 -0.341 3.619 3.960 0.000 0.000 0.216 298 G C 1.584 176.471 174.900 -0.022 0.000 1.200 298 G CA 1.721 46.761 45.100 -0.101 0.000 0.782 298 G HN 0.528 nan 8.290 nan 0.000 0.554 299 T N -0.848 113.565 114.554 -0.235 0.000 2.962 299 T HA 0.270 4.620 4.350 0.000 0.000 0.270 299 T C 2.459 176.750 174.700 -0.681 0.000 1.088 299 T CA 1.607 63.367 62.100 -0.567 0.000 1.127 299 T CB -0.193 68.291 68.868 -0.640 0.000 0.883 299 T HN 0.374 nan 8.240 nan 0.000 0.493 300 A N 1.747 124.420 122.820 -0.246 0.000 1.898 300 A HA 0.224 4.544 4.320 0.000 0.000 0.216 300 A C 2.410 179.979 177.584 -0.024 0.000 1.181 300 A CA 1.082 53.070 52.037 -0.082 0.000 0.620 300 A CB -0.845 18.163 19.000 0.013 0.000 0.819 300 A HN 0.521 nan 8.150 nan 0.000 0.442 301 L N -0.438 120.793 121.223 0.014 0.000 2.042 301 L HA -0.180 4.160 4.340 0.000 0.000 0.210 301 L C 2.516 179.404 176.870 0.029 0.000 1.076 301 L CA 1.213 56.095 54.840 0.070 0.000 0.749 301 L CB -0.534 41.628 42.059 0.172 0.000 0.893 301 L HN 0.265 nan 8.230 nan 0.000 0.432 302 V N -1.457 118.436 119.914 -0.035 0.000 2.323 302 V HA -0.259 3.861 4.120 0.000 0.000 0.244 302 V C 2.309 178.465 176.094 0.104 0.000 1.041 302 V CA 1.421 63.686 62.300 -0.058 0.000 1.025 302 V CB -0.662 31.071 31.823 -0.150 0.000 0.656 302 V HN 0.253 nan 8.190 nan 0.000 0.451 303 Y N 1.617 121.947 120.300 0.051 0.000 2.181 303 Y HA -0.175 4.376 4.550 0.000 0.000 0.288 303 Y C 2.936 178.855 175.900 0.031 0.000 1.146 303 Y CA 1.186 59.314 58.100 0.047 0.000 1.164 303 Y CB -1.484 37.023 38.460 0.078 0.000 0.982 303 Y HN 0.461 nan 8.280 nan 0.000 0.515 304 S N -1.252 114.563 115.700 0.191 0.000 2.515 304 S HA 0.178 4.649 4.470 0.000 0.000 0.231 304 S C 1.924 176.570 174.600 0.077 0.000 0.987 304 S CA 0.689 58.958 58.200 0.115 0.000 0.936 304 S CB -0.482 62.773 63.200 0.090 0.000 0.766 304 S HN 0.657 nan 8.310 nan 0.000 0.528 305 G N 1.512 110.354 108.800 0.069 0.000 2.157 305 G HA2 -0.253 3.708 3.960 0.000 0.000 0.248 305 G HA3 -0.253 3.708 3.960 0.000 0.000 0.248 305 G C 0.954 175.875 174.900 0.035 0.000 0.979 305 G CA 0.188 45.313 45.100 0.042 0.000 0.650 305 G HN 0.360 nan 8.290 nan 0.000 0.529 306 R N -0.218 120.308 120.500 0.043 0.000 2.127 306 R HA 0.046 4.386 4.340 0.000 0.000 0.238 306 R C 1.580 177.903 176.300 0.039 0.000 1.134 306 R CA 1.810 57.938 56.100 0.047 0.000 0.975 306 R CB -0.835 29.500 30.300 0.059 0.000 0.865 306 R HN 1.207 nan 8.270 nan 0.000 0.447 307 V N -2.087 117.835 119.914 0.013 0.000 3.001 307 V HA 0.527 4.648 4.120 0.000 0.000 0.314 307 V C -0.877 175.173 176.094 -0.073 0.000 1.099 307 V CA -1.308 60.972 62.300 -0.034 0.000 0.989 307 V CB 2.901 34.690 31.823 -0.057 0.000 1.040 307 V HN -0.146 nan 8.190 nan 0.000 0.434 308 D N 2.170 122.520 120.400 -0.083 0.000 2.440 308 D HA 0.427 5.068 4.640 0.000 0.000 0.252 308 D C 0.511 176.734 176.300 -0.129 0.000 1.180 308 D CA -0.352 53.603 54.000 -0.076 0.000 0.894 308 D CB 1.655 42.454 40.800 -0.002 0.000 1.111 308 D HN 0.626 nan 8.370 nan 0.000 0.544 309 L N 2.072 123.167 121.223 -0.213 0.000 2.552 309 L HA -0.012 4.328 4.340 0.000 0.000 0.227 309 L C 2.202 178.997 176.870 -0.125 0.000 1.146 309 L CA 0.058 54.752 54.840 -0.244 0.000 0.858 309 L CB -0.121 41.705 42.059 -0.388 0.000 0.969 309 L HN 0.267 nan 8.230 nan 0.000 0.451 310 S N 0.988 116.646 115.700 -0.070 0.000 2.372 310 S HA -0.120 4.350 4.470 0.000 0.000 0.227 310 S C -0.359 174.247 174.600 0.009 0.000 1.044 310 S CA 1.886 60.071 58.200 -0.025 0.000 1.050 310 S CB -0.925 62.271 63.200 -0.006 0.000 0.901 310 S HN 0.398 nan 8.310 nan 0.000 0.447 311 P HA -0.010 nan 4.420 nan 0.000 0.231 311 P C 0.844 178.232 177.300 0.147 0.000 1.158 311 P CA 0.829 64.010 63.100 0.135 0.000 0.763 311 P CB -0.175 31.643 31.700 0.196 0.000 0.805 312 L N -1.376 119.843 121.223 -0.006 0.000 2.529 312 L HA 0.126 4.466 4.340 0.000 0.000 0.223 312 L C 1.196 177.999 176.870 -0.113 0.000 1.113 312 L CA 0.059 54.812 54.840 -0.144 0.000 0.861 312 L CB -0.291 41.657 42.059 -0.186 0.000 1.012 312 L HN -0.101 nan 8.230 nan 0.000 0.461 313 L N 1.039 122.239 121.223 -0.040 0.000 2.334 313 L HA 0.105 4.445 4.340 0.000 0.000 0.286 313 L C 1.553 178.430 176.870 0.012 0.000 1.108 313 L CA -0.229 54.601 54.840 -0.016 0.000 0.875 313 L CB 0.733 42.787 42.059 -0.009 0.000 1.246 313 L HN 0.147 nan 8.230 nan 0.000 0.439 314 T N -1.990 112.589 114.554 0.041 0.000 3.009 314 T HA 0.038 4.388 4.350 0.000 0.000 0.258 314 T C 0.567 175.132 174.700 -0.225 0.000 1.063 314 T CA 0.511 62.622 62.100 0.018 0.000 1.139 314 T CB 0.004 69.001 68.868 0.214 0.000 0.890 314 T HN 0.462 nan 8.240 nan 0.000 0.471 315 H N 0.032 119.104 119.070 0.004 0.000 2.851 315 H HA 0.763 5.319 4.556 0.000 0.000 0.372 315 H C -0.816 174.499 175.328 -0.022 0.000 1.158 315 H CA -0.933 55.109 56.048 -0.009 0.000 1.159 315 H CB 1.650 31.395 29.762 -0.027 0.000 1.757 315 H HN 0.165 nan 8.280 nan 0.000 0.546 316 R N 2.760 123.313 120.500 0.089 0.000 2.500 316 R HA 0.528 4.868 4.340 0.000 0.000 0.299 316 R C -1.858 174.462 176.300 0.034 0.000 1.038 316 R CA -0.495 55.631 56.100 0.044 0.000 0.903 316 R CB 0.567 30.884 30.300 0.028 0.000 1.177 316 R HN 0.558 nan 8.270 nan 0.000 0.455 317 L N 5.369 126.599 121.223 0.012 0.000 2.341 317 L HA 0.675 5.015 4.340 0.000 0.000 0.267 317 L C -2.080 174.783 176.870 -0.013 0.000 1.009 317 L CA -2.417 52.422 54.840 -0.003 0.000 0.819 317 L CB 2.305 44.349 42.059 -0.024 0.000 1.323 317 L HN 0.534 nan 8.230 nan 0.000 0.425 318 P HA 0.012 nan 4.420 nan 0.000 0.271 318 P C 0.572 177.871 177.300 -0.003 0.000 1.218 318 P CA -0.426 62.671 63.100 -0.005 0.000 0.780 318 P CB 1.113 32.813 31.700 0.000 0.000 0.901 319 L N 3.641 124.862 121.223 -0.004 0.000 2.081 319 L HA -0.244 4.096 4.340 0.000 0.000 0.212 319 L C 2.337 179.269 176.870 0.103 0.000 1.080 319 L CA 2.717 57.558 54.840 0.001 0.000 0.754 319 L CB -1.511 40.538 42.059 -0.017 0.000 0.893 319 L HN 0.471 nan 8.230 nan 0.000 0.433 320 S N -0.937 114.816 115.700 0.089 0.000 2.442 320 S HA -0.149 4.321 4.470 0.000 0.000 0.236 320 S C 1.658 176.308 174.600 0.085 0.000 1.007 320 S CA 0.704 58.984 58.200 0.134 0.000 0.965 320 S CB -0.595 62.646 63.200 0.068 0.000 0.773 320 S HN 0.575 nan 8.310 nan 0.000 0.504 321 R N 0.745 121.251 120.500 0.011 0.000 2.702 321 R HA 0.180 4.520 4.340 0.000 0.000 0.314 321 R C 1.033 177.243 176.300 -0.150 0.000 1.152 321 R CA 0.073 56.111 56.100 -0.104 0.000 1.097 321 R CB -0.435 29.825 30.300 -0.067 0.000 1.343 321 R HN 0.797 nan 8.270 nan 0.000 0.575 322 Y N 0.019 120.297 120.300 -0.037 0.000 2.193 322 Y HA -0.224 4.326 4.550 0.000 0.000 0.285 322 Y C 1.977 177.881 175.900 0.007 0.000 1.166 322 Y CA 0.884 58.969 58.100 -0.024 0.000 1.181 322 Y CB -0.489 37.960 38.460 -0.018 0.000 0.976 322 Y HN -0.116 nan 8.280 nan 0.000 0.520 323 R N 0.487 120.494 120.500 -0.823 0.000 2.113 323 R HA -0.264 4.076 4.340 0.000 0.000 0.244 323 R C 2.424 178.627 176.300 -0.161 0.000 1.142 323 R CA 2.224 58.075 56.100 -0.415 0.000 0.953 323 R CB -0.425 29.629 30.300 -0.410 0.000 0.860 323 R HN 0.670 nan 8.270 nan 0.000 0.438 324 E N -0.113 119.988 120.200 -0.165 0.000 2.072 324 E HA -0.155 4.195 4.350 0.000 0.000 0.191 324 E C 1.922 178.436 176.600 -0.142 0.000 0.985 324 E CA 0.947 57.278 56.400 -0.116 0.000 0.801 324 E CB -0.029 29.610 29.700 -0.102 0.000 0.750 324 E HN 0.389 nan 8.360 nan 0.000 0.452 325 A N 0.493 123.222 122.820 -0.152 0.000 1.892 325 A HA -0.192 4.128 4.320 0.000 0.000 0.218 325 A C 1.882 179.253 177.584 -0.355 0.000 1.188 325 A CA 1.469 53.361 52.037 -0.242 0.000 0.631 325 A CB -0.963 17.888 19.000 -0.249 0.000 0.822 325 A HN 0.377 nan 8.150 nan 0.000 0.447 326 F N 0.192 119.876 119.950 -0.443 0.000 2.365 326 F HA 0.048 4.575 4.527 0.000 0.000 0.300 326 F C 2.527 178.096 175.800 -0.386 0.000 1.090 326 F CA 0.843 58.472 58.000 -0.618 0.000 1.408 326 F CB -0.549 37.567 39.000 -1.474 0.000 1.060 326 F HN 0.287 nan 8.300 nan 0.000 0.534 327 G N -0.225 108.519 108.800 -0.094 0.000 2.421 327 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 327 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 327 G C 1.734 176.585 174.900 -0.081 0.000 1.143 327 G CA 0.390 45.479 45.100 -0.019 0.000 0.784 327 G HN 0.304 nan 8.290 nan 0.000 0.541 328 L N -0.471 120.652 121.223 -0.167 0.000 2.093 328 L HA 0.017 4.357 4.340 0.000 0.000 0.208 328 L C 2.672 179.437 176.870 -0.175 0.000 1.085 328 L CA 0.139 54.851 54.840 -0.213 0.000 0.755 328 L CB -0.331 41.517 42.059 -0.353 0.000 0.904 328 L HN 0.173 nan 8.230 nan 0.000 0.435 329 L N 0.213 121.318 121.223 -0.197 0.000 1.955 329 L HA -0.226 4.114 4.340 0.000 0.000 0.213 329 L C 2.729 179.554 176.870 -0.075 0.000 1.072 329 L CA 2.253 56.993 54.840 -0.166 0.000 0.755 329 L CB -0.857 41.056 42.059 -0.242 0.000 0.888 329 L HN 0.188 nan 8.230 nan 0.000 0.432 330 A N -1.347 121.461 122.820 -0.021 0.000 1.917 330 A HA -0.268 4.052 4.320 0.000 0.000 0.219 330 A C 2.503 180.095 177.584 0.014 0.000 1.182 330 A CA 2.622 54.683 52.037 0.041 0.000 0.633 330 A CB -1.441 17.630 19.000 0.119 0.000 0.819 330 A HN 0.650 nan 8.150 nan 0.000 0.448 331 S N -1.712 113.977 115.700 -0.018 0.000 2.353 331 S HA 0.206 4.676 4.470 0.000 0.000 0.222 331 S C 2.274 176.852 174.600 -0.036 0.000 1.035 331 S CA 2.490 60.669 58.200 -0.035 0.000 1.025 331 S CB -0.772 62.383 63.200 -0.076 0.000 0.902 331 S HN 2.138 nan 8.310 nan 0.000 0.440 332 G N -2.035 106.739 108.800 -0.044 0.000 2.175 332 G HA2 0.012 3.973 3.960 0.000 0.000 0.244 332 G HA3 0.012 3.973 3.960 0.000 0.000 0.244 332 G C 0.931 175.823 174.900 -0.013 0.000 0.982 332 G CA 1.214 46.315 45.100 0.001 0.000 0.641 332 G HN 1.482 nan 8.290 nan 0.000 0.527 333 Q N -1.089 118.625 119.800 -0.143 0.000 2.472 333 Q HA 0.741 5.081 4.340 0.000 0.000 0.208 333 Q C 1.451 177.324 176.000 -0.212 0.000 0.958 333 Q CA 2.219 57.802 55.803 -0.367 0.000 0.932 333 Q CB 0.054 28.624 28.738 -0.280 0.000 1.007 333 Q HN 2.386 nan 8.270 nan 0.000 0.508 334 A N -1.552 121.289 122.820 0.036 0.000 2.387 334 A HA 0.783 5.103 4.320 0.000 0.000 0.303 334 A C 0.699 178.379 177.584 0.161 0.000 1.145 334 A CA 0.121 52.276 52.037 0.197 0.000 0.801 334 A CB 1.581 20.550 19.000 -0.051 0.000 1.342 334 A HN 0.293 nan 8.150 nan 0.000 0.440 335 V N -0.161 119.772 119.914 0.031 0.000 2.804 335 V HA 0.231 4.351 4.120 0.000 0.000 0.218 335 V C 0.220 176.236 176.094 -0.129 0.000 1.159 335 V CA 0.697 62.879 62.300 -0.198 0.000 1.223 335 V CB -0.334 31.159 31.823 -0.550 0.000 0.917 335 V HN 0.665 nan 8.190 nan 0.000 0.510 336 K N 1.133 121.466 120.400 -0.112 0.000 2.244 336 K HA 0.605 4.925 4.320 0.000 0.000 0.260 336 K C -1.206 175.378 176.600 -0.027 0.000 0.951 336 K CA -0.342 55.896 56.287 -0.082 0.000 0.826 336 K CB 1.989 34.435 32.500 -0.090 0.000 1.108 336 K HN 0.120 nan 8.250 nan 0.000 0.433 337 V N 4.678 124.558 119.914 -0.057 0.000 2.384 337 V HA 0.343 4.463 4.120 0.000 0.000 0.287 337 V C 0.186 176.252 176.094 -0.045 0.000 1.020 337 V CA -0.941 61.331 62.300 -0.046 0.000 0.850 337 V CB 1.407 33.144 31.823 -0.142 0.000 0.987 337 V HN 0.526 nan 8.190 nan 0.000 0.436 338 I N 5.809 126.376 120.570 -0.004 0.000 2.365 338 I HA 0.397 4.567 4.170 0.000 0.000 0.291 338 I C -0.049 176.061 176.117 -0.011 0.000 1.004 338 I CA -0.301 61.005 61.300 0.010 0.000 1.311 338 I CB 1.466 39.485 38.000 0.033 0.000 1.401 338 I HN 0.418 nan 8.210 nan 0.000 0.491 339 L N 5.249 126.466 121.223 -0.010 0.000 2.313 339 L HA 0.303 4.643 4.340 0.000 0.000 0.283 339 L C -0.287 176.580 176.870 -0.005 0.000 1.013 339 L CA -0.684 54.129 54.840 -0.046 0.000 0.816 339 L CB 1.721 43.688 42.059 -0.154 0.000 1.236 339 L HN 0.476 nan 8.230 nan 0.000 0.419 340 D N 5.879 126.271 120.400 -0.014 0.000 2.428 340 D HA 0.184 4.824 4.640 0.000 0.000 0.221 340 D C -1.509 174.777 176.300 -0.024 0.000 1.123 340 D CA -2.137 51.854 54.000 -0.014 0.000 0.869 340 D CB 1.367 42.160 40.800 -0.010 0.000 1.032 340 D HN 0.202 nan 8.370 nan 0.000 0.506 341 P HA -0.107 nan 4.420 nan 0.000 0.234 341 P C 0.442 177.712 177.300 -0.049 0.000 1.167 341 P CA 0.591 63.670 63.100 -0.036 0.000 0.763 341 P CB 0.278 31.950 31.700 -0.048 0.000 0.835 342 K N -0.670 119.695 120.400 -0.057 0.000 2.487 342 K HA 0.318 4.638 4.320 0.000 0.000 0.192 342 K C 0.957 177.543 176.600 -0.023 0.000 1.027 342 K CA -0.021 56.235 56.287 -0.053 0.000 1.054 342 K CB 0.310 32.770 32.500 -0.067 0.000 0.824 342 K HN 0.138 nan 8.250 nan 0.000 0.510 343 A N 0.000 122.813 122.820 -0.012 0.000 2.254 343 A HA 0.000 4.320 4.320 0.000 0.000 0.244 343 A CA 0.000 52.037 52.037 0.001 0.000 0.836 343 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486