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 3ik9_1_H DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.041 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 E N 1.191 121.413 120.200 0.038 0.000 2.385 3 E HA 0.273 4.623 4.350 -0.000 0.000 0.254 3 E C -0.159 176.471 176.600 0.050 0.000 1.228 3 E CA -0.561 55.861 56.400 0.035 0.000 0.956 3 E CB 0.860 30.576 29.700 0.027 0.000 1.116 3 E HN 0.547 nan 8.360 nan 0.000 0.507 4 K N 1.589 122.017 120.400 0.047 0.000 2.270 4 K HA 0.206 4.526 4.320 -0.000 0.000 0.276 4 K C -2.303 174.346 176.600 0.080 0.000 1.023 4 K CA -1.526 54.801 56.287 0.067 0.000 0.955 4 K CB 0.024 32.556 32.500 0.054 0.000 0.975 4 K HN 0.197 nan 8.250 nan 0.000 0.471 5 P HA -0.063 nan 4.420 nan 0.000 0.266 5 P C -0.961 176.388 177.300 0.081 0.000 1.193 5 P CA 0.223 63.381 63.100 0.096 0.000 0.770 5 P CB 0.417 32.177 31.700 0.101 0.000 0.836 6 K N 2.756 123.178 120.400 0.036 0.000 2.535 6 K HA 0.369 4.689 4.320 -0.000 0.000 0.253 6 K C -1.488 175.075 176.600 -0.061 0.000 0.953 6 K CA -0.646 55.623 56.287 -0.030 0.000 0.863 6 K CB 0.400 32.874 32.500 -0.044 0.000 1.111 6 K HN 0.149 nan 8.250 nan 0.000 0.431 7 L N 5.368 126.527 121.223 -0.106 0.000 2.257 7 L HA 0.287 4.627 4.340 -0.000 0.000 0.290 7 L C -0.113 176.669 176.870 -0.147 0.000 1.044 7 L CA -0.158 54.637 54.840 -0.075 0.000 0.810 7 L CB 0.792 42.803 42.059 -0.079 0.000 1.193 7 L HN 0.543 nan 8.230 nan 0.000 0.425 8 H N 4.406 123.483 119.070 0.012 0.000 2.556 8 H HA 0.406 4.962 4.556 -0.000 0.000 0.310 8 H C -1.107 174.270 175.328 0.082 0.000 1.057 8 H CA -0.188 55.868 56.048 0.013 0.000 1.264 8 H CB 1.462 31.234 29.762 0.017 0.000 1.404 8 H HN 0.534 nan 8.280 nan 0.000 0.462 9 Y N 2.034 122.315 120.300 -0.033 0.000 2.871 9 Y HA 0.211 4.760 4.550 -0.000 0.000 0.331 9 Y C -1.177 174.647 175.900 -0.127 0.000 1.378 9 Y CA -1.392 56.616 58.100 -0.153 0.000 1.079 9 Y CB 0.913 39.395 38.460 0.037 0.000 1.441 9 Y HN 0.331 nan 8.280 nan 0.000 0.446 10 F N 1.226 121.025 119.950 -0.252 0.000 2.435 10 F HA 0.195 4.722 4.527 0.000 0.000 0.316 10 F C 0.967 177.044 175.800 0.463 0.000 1.220 10 F CA -0.347 57.681 58.000 0.046 0.000 1.241 10 F CB 0.216 39.107 39.000 -0.181 0.000 1.234 10 F HN 0.365 nan 8.300 nan 0.000 0.569 11 N N 0.956 119.931 118.700 0.458 0.000 2.895 11 N HA 0.378 5.118 4.740 -0.000 0.000 0.277 11 N C -0.377 175.305 175.510 0.286 0.000 1.185 11 N CA 0.198 53.274 53.050 0.043 0.000 1.106 11 N CB -0.353 37.815 38.487 -0.531 0.000 1.422 11 N HN 0.844 nan 8.380 nan 0.000 0.521 12 G N 1.327 110.392 108.800 0.442 0.000 2.342 12 G HA2 0.148 4.108 3.960 -0.000 0.000 0.297 12 G HA3 0.148 4.108 3.960 -0.000 0.000 0.297 12 G C 0.291 175.343 174.900 0.253 0.000 1.313 12 G CA -0.615 44.607 45.100 0.205 0.000 0.830 12 G HN 0.304 nan 8.290 nan 0.000 0.506 13 R N -0.381 120.124 120.500 0.008 0.000 2.065 13 R HA 0.279 4.619 4.340 -0.000 0.000 0.224 13 R C 2.191 178.596 176.300 0.174 0.000 1.161 13 R CA 1.520 57.677 56.100 0.095 0.000 0.923 13 R CB -0.972 29.337 30.300 0.015 0.000 0.822 13 R HN 1.380 nan 8.270 nan 0.000 0.437 14 G N 0.823 109.736 108.800 0.188 0.000 2.632 14 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.322 14 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.322 14 G C 0.474 175.432 174.900 0.096 0.000 1.326 14 G CA 0.928 46.244 45.100 0.360 0.000 0.986 14 G HN 0.441 nan 8.290 nan 0.000 0.541 15 R N -0.634 119.879 120.500 0.022 0.000 2.310 15 R HA 0.261 4.600 4.340 -0.000 0.000 0.202 15 R C 2.259 178.342 176.300 -0.362 0.000 0.933 15 R CA 0.964 56.983 56.100 -0.137 0.000 1.054 15 R CB -0.031 30.283 30.300 0.025 0.000 0.985 15 R HN 0.393 nan 8.270 nan 0.000 0.489 16 M N -0.053 119.167 119.600 -0.633 0.000 2.414 16 M HA 0.082 4.562 4.480 -0.000 0.000 0.251 16 M C 1.555 177.763 176.300 -0.153 0.000 1.116 16 M CA 1.101 56.115 55.300 -0.477 0.000 1.056 16 M CB 0.550 32.743 32.600 -0.679 0.000 1.388 16 M HN -0.188 nan 8.290 nan 0.000 0.487 17 E N -0.124 120.048 120.200 -0.046 0.000 2.110 17 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 17 E C 1.821 178.546 176.600 0.208 0.000 0.988 17 E CA 1.818 58.310 56.400 0.154 0.000 0.804 17 E CB -0.130 29.685 29.700 0.193 0.000 0.745 17 E HN 0.622 nan 8.360 nan 0.000 0.458 18 S N -1.578 114.153 115.700 0.052 0.000 2.447 18 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 18 S C 1.954 176.606 174.600 0.086 0.000 1.006 18 S CA 1.327 59.562 58.200 0.058 0.000 0.957 18 S CB -0.447 62.702 63.200 -0.084 0.000 0.773 18 S HN 0.202 nan 8.310 nan 0.000 0.507 19 T N 2.023 116.569 114.554 -0.014 0.000 2.942 19 T HA 0.114 4.464 4.350 -0.000 0.000 0.265 19 T C 1.943 176.512 174.700 -0.219 0.000 1.062 19 T CA 0.787 62.828 62.100 -0.098 0.000 1.139 19 T CB -0.112 68.666 68.868 -0.149 0.000 0.883 19 T HN 0.447 nan 8.240 nan 0.000 0.468 20 R N -0.006 120.396 120.500 -0.164 0.000 2.062 20 R HA -0.054 4.285 4.340 -0.000 0.000 0.231 20 R C 2.270 178.322 176.300 -0.414 0.000 1.136 20 R CA 1.466 57.420 56.100 -0.242 0.000 0.948 20 R CB -0.419 29.994 30.300 0.189 0.000 0.845 20 R HN 0.361 nan 8.270 nan 0.000 0.430 21 W N 1.024 122.070 121.300 -0.423 0.000 2.302 21 W HA -0.244 4.416 4.660 -0.001 0.000 0.320 21 W C 2.161 178.409 176.519 -0.452 0.000 1.241 21 W CA 1.109 58.115 57.345 -0.564 0.000 1.264 21 W CB -0.663 28.708 29.460 -0.148 0.000 1.154 21 W HN 0.111 nan 8.180 nan 0.000 0.483 22 L N -0.238 120.974 121.223 -0.019 0.000 2.027 22 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 22 L C 2.172 178.942 176.870 -0.167 0.000 1.074 22 L CA 1.789 56.583 54.840 -0.077 0.000 0.745 22 L CB -1.160 40.893 42.059 -0.010 0.000 0.898 22 L HN -0.014 nan 8.230 nan 0.000 0.433 23 L N -0.591 120.501 121.223 -0.218 0.000 2.012 23 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 23 L C 2.678 179.436 176.870 -0.187 0.000 1.073 23 L CA 1.377 56.083 54.840 -0.223 0.000 0.748 23 L CB -0.958 40.921 42.059 -0.300 0.000 0.891 23 L HN 0.382 nan 8.230 nan 0.000 0.431 24 A N -0.068 122.605 122.820 -0.245 0.000 1.883 24 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 24 A C 2.517 179.958 177.584 -0.239 0.000 1.186 24 A CA 1.852 53.722 52.037 -0.278 0.000 0.624 24 A CB -0.832 17.704 19.000 -0.773 0.000 0.822 24 A HN 0.417 nan 8.150 nan 0.000 0.444 25 A N -0.392 122.280 122.820 -0.247 0.000 1.972 25 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 25 A C 2.330 179.833 177.584 -0.134 0.000 1.169 25 A CA 1.920 53.874 52.037 -0.138 0.000 0.635 25 A CB -0.771 18.181 19.000 -0.079 0.000 0.810 25 A HN 1.113 nan 8.150 nan 0.000 0.446 26 A N -1.739 120.965 122.820 -0.193 0.000 2.167 26 A HA 0.397 4.717 4.320 -0.000 0.000 0.214 26 A C 1.749 179.170 177.584 -0.272 0.000 1.151 26 A CA 1.220 53.102 52.037 -0.259 0.000 0.735 26 A CB -0.898 17.825 19.000 -0.462 0.000 0.802 26 A HN 1.934 nan 8.150 nan 0.000 0.467 27 G N -1.212 107.467 108.800 -0.200 0.000 2.171 27 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.238 27 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.238 27 G C -0.105 174.699 174.900 -0.159 0.000 1.039 27 G CA 0.111 45.125 45.100 -0.144 0.000 0.759 27 G HN 0.853 nan 8.290 nan 0.000 0.501 28 V N 0.344 120.153 119.914 -0.175 0.000 2.398 28 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 28 V C 0.607 176.728 176.094 0.046 0.000 1.026 28 V CA -0.888 61.343 62.300 -0.115 0.000 0.868 28 V CB 1.647 33.335 31.823 -0.225 0.000 0.982 28 V HN 0.461 nan 8.190 nan 0.000 0.443 29 E N 4.383 124.590 120.200 0.011 0.000 2.373 29 E HA 0.613 4.963 4.350 -0.000 0.000 0.263 29 E C -0.934 175.722 176.600 0.093 0.000 1.073 29 E CA -0.116 56.254 56.400 -0.052 0.000 0.894 29 E CB 1.053 30.709 29.700 -0.074 0.000 1.008 29 E HN 0.604 nan 8.360 nan 0.000 0.420 30 F N -2.046 117.882 119.950 -0.037 0.000 2.693 30 F HA 0.478 5.004 4.527 -0.000 0.000 0.309 30 F C -0.896 174.876 175.800 -0.046 0.000 1.129 30 F CA -1.206 56.772 58.000 -0.037 0.000 0.948 30 F CB 1.040 40.017 39.000 -0.038 0.000 1.315 30 F HN 0.233 nan 8.300 nan 0.000 0.447 31 E N 0.511 120.801 120.200 0.150 0.000 2.232 31 E HA 0.535 4.885 4.350 -0.000 0.000 0.264 31 E C -1.376 175.235 176.600 0.019 0.000 0.973 31 E CA -1.138 55.272 56.400 0.015 0.000 0.849 31 E CB 2.226 31.903 29.700 -0.039 0.000 1.198 31 E HN 0.626 nan 8.360 nan 0.000 0.407 32 E N 1.241 121.343 120.200 -0.162 0.000 2.234 32 E HA 0.243 4.592 4.350 -0.000 0.000 0.266 32 E C -1.046 175.203 176.600 -0.584 0.000 0.877 32 E CA -0.708 55.441 56.400 -0.419 0.000 0.758 32 E CB 2.292 31.596 29.700 -0.660 0.000 1.170 32 E HN 0.189 nan 8.360 nan 0.000 0.415 33 K N 3.902 123.969 120.400 -0.554 0.000 2.389 33 K HA 0.289 4.609 4.320 -0.000 0.000 0.261 33 K C -1.273 175.149 176.600 -0.296 0.000 1.014 33 K CA -0.462 55.588 56.287 -0.394 0.000 0.920 33 K CB 0.359 32.672 32.500 -0.311 0.000 1.149 33 K HN 0.226 nan 8.250 nan 0.000 0.444 34 F N 4.030 124.001 119.950 0.035 0.000 2.418 34 F HA 0.286 4.813 4.527 0.000 0.000 0.341 34 F C 0.709 176.530 175.800 0.034 0.000 1.120 34 F CA -0.643 57.392 58.000 0.059 0.000 1.232 34 F CB 0.610 39.665 39.000 0.092 0.000 1.175 34 F HN 0.291 nan 8.300 nan 0.000 0.569 35 I N 4.391 125.075 120.570 0.191 0.000 2.291 35 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 35 I C 0.862 177.077 176.117 0.164 0.000 1.050 35 I CA -0.356 60.991 61.300 0.079 0.000 1.245 35 I CB 0.924 38.829 38.000 -0.160 0.000 1.405 35 I HN 0.643 nan 8.210 nan 0.000 0.478 36 K N 3.500 123.969 120.400 0.116 0.000 2.168 36 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 36 K C 0.795 177.415 176.600 0.034 0.000 1.049 36 K CA 0.617 56.955 56.287 0.084 0.000 0.974 36 K CB 0.320 32.864 32.500 0.073 0.000 0.792 36 K HN 0.686 nan 8.250 nan 0.000 0.463 37 S N -1.289 114.422 115.700 0.019 0.000 2.667 37 S HA 0.589 5.059 4.470 -0.000 0.000 0.292 37 S C 0.949 175.531 174.600 -0.030 0.000 1.126 37 S CA -0.304 57.889 58.200 -0.011 0.000 0.881 37 S CB 1.845 65.043 63.200 -0.003 0.000 1.132 37 S HN 0.065 nan 8.310 nan 0.000 0.492 38 A N 0.778 123.574 122.820 -0.041 0.000 1.948 38 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 38 A C 1.814 179.387 177.584 -0.019 0.000 1.177 38 A CA 2.253 54.267 52.037 -0.038 0.000 0.636 38 A CB -1.288 17.702 19.000 -0.016 0.000 0.815 38 A HN 0.875 nan 8.150 nan 0.000 0.449 39 E N 0.455 120.647 120.200 -0.013 0.000 2.150 39 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 39 E C 1.588 178.178 176.600 -0.016 0.000 0.985 39 E CA 1.218 57.611 56.400 -0.011 0.000 0.814 39 E CB -0.224 29.471 29.700 -0.007 0.000 0.752 39 E HN 0.614 nan 8.360 nan 0.000 0.466 40 D N 0.031 120.424 120.400 -0.011 0.000 2.117 40 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 40 D C 1.940 178.224 176.300 -0.026 0.000 0.987 40 D CA 0.656 54.651 54.000 -0.009 0.000 0.829 40 D CB -0.141 40.667 40.800 0.014 0.000 0.961 40 D HN 0.100 nan 8.370 nan 0.000 0.460 41 L N 1.614 122.819 121.223 -0.030 0.000 2.017 41 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 41 L C 1.583 178.443 176.870 -0.018 0.000 1.073 41 L CA 1.811 56.635 54.840 -0.027 0.000 0.745 41 L CB -0.567 41.475 42.059 -0.028 0.000 0.894 41 L HN -0.140 nan 8.230 nan 0.000 0.432 42 D N -0.692 119.699 120.400 -0.015 0.000 2.178 42 D HA -0.208 4.431 4.640 -0.000 0.000 0.201 42 D C 2.127 178.396 176.300 -0.051 0.000 0.980 42 D CA 1.009 54.999 54.000 -0.017 0.000 0.842 42 D CB 0.197 40.991 40.800 -0.010 0.000 0.948 42 D HN 0.248 nan 8.370 nan 0.000 0.472 43 K N 0.689 121.047 120.400 -0.069 0.000 2.025 43 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 43 K C 2.254 178.735 176.600 -0.198 0.000 1.049 43 K CA 0.615 56.832 56.287 -0.117 0.000 0.933 43 K CB -0.339 32.100 32.500 -0.101 0.000 0.714 43 K HN 0.047 nan 8.250 nan 0.000 0.438 44 L N 0.276 121.394 121.223 -0.175 0.000 2.012 44 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 44 L C 2.580 179.358 176.870 -0.152 0.000 1.073 44 L CA 1.627 56.335 54.840 -0.220 0.000 0.748 44 L CB -0.391 41.598 42.059 -0.117 0.000 0.891 44 L HN 0.168 nan 8.230 nan 0.000 0.431 45 R N -0.111 120.345 120.500 -0.074 0.000 2.070 45 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 45 R C 2.104 178.373 176.300 -0.052 0.000 1.138 45 R CA 1.714 57.794 56.100 -0.032 0.000 0.936 45 R CB -0.501 29.802 30.300 0.004 0.000 0.839 45 R HN 0.371 nan 8.270 nan 0.000 0.429 46 N N 0.822 119.481 118.700 -0.069 0.000 2.348 46 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 46 N C 0.684 176.137 175.510 -0.094 0.000 1.019 46 N CA 1.256 54.267 53.050 -0.066 0.000 0.880 46 N CB -0.245 38.205 38.487 -0.061 0.000 0.965 46 N HN 0.214 nan 8.380 nan 0.000 0.437 47 D N -0.548 119.743 120.400 -0.181 0.000 2.349 47 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 47 D C 0.784 177.062 176.300 -0.037 0.000 1.029 47 D CA 0.349 54.208 54.000 -0.235 0.000 0.879 47 D CB -0.271 40.113 40.800 -0.694 0.000 0.906 47 D HN 0.262 nan 8.370 nan 0.000 0.528 48 G N 0.632 109.433 108.800 0.001 0.000 2.314 48 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.292 48 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.292 48 G C 0.417 175.444 174.900 0.213 0.000 1.059 48 G CA 0.091 45.233 45.100 0.071 0.000 0.982 48 G HN 0.257 nan 8.290 nan 0.000 0.505 49 Y N -0.865 119.374 120.300 -0.100 0.000 2.503 49 Y HA 0.334 4.883 4.550 -0.000 0.000 0.277 49 Y C 1.953 177.770 175.900 -0.137 0.000 1.102 49 Y CA -0.127 57.894 58.100 -0.131 0.000 1.261 49 Y CB 0.356 38.710 38.460 -0.176 0.000 1.096 49 Y HN 0.356 nan 8.280 nan 0.000 0.546 50 L N 0.809 122.060 121.223 0.046 0.000 2.272 50 L HA 0.192 4.531 4.340 -0.000 0.000 0.284 50 L C 1.512 178.326 176.870 -0.093 0.000 1.045 50 L CA -0.158 54.674 54.840 -0.013 0.000 0.842 50 L CB 1.026 43.100 42.059 0.025 0.000 1.224 50 L HN 0.164 nan 8.230 nan 0.000 0.430 51 M N 2.626 122.085 119.600 -0.236 0.000 2.106 51 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 51 M C 0.480 176.436 176.300 -0.572 0.000 1.068 51 M CA 2.340 57.332 55.300 -0.512 0.000 1.100 51 M CB 0.134 32.214 32.600 -0.867 0.000 1.351 51 M HN 0.448 nan 8.290 nan 0.000 0.404 52 F N 0.408 120.365 119.950 0.013 0.000 2.708 52 F HA 0.269 4.795 4.527 -0.000 0.000 0.300 52 F C 0.383 176.193 175.800 0.018 0.000 1.118 52 F CA -0.600 57.407 58.000 0.011 0.000 1.307 52 F CB -0.006 38.998 39.000 0.007 0.000 0.986 52 F HN 0.187 nan 8.300 nan 0.000 0.522 53 Q N -0.253 119.615 119.800 0.114 0.000 2.480 53 Q HA -0.256 4.084 4.340 -0.000 0.000 0.265 53 Q C -0.418 175.661 176.000 0.132 0.000 1.072 53 Q CA 0.810 56.673 55.803 0.100 0.000 1.018 53 Q CB -2.314 26.478 28.738 0.090 0.000 1.433 53 Q HN 0.575 nan 8.270 nan 0.000 0.513 54 Q N -0.469 119.421 119.800 0.149 0.000 2.413 54 Q HA 0.731 5.071 4.340 -0.000 0.000 0.276 54 Q C -0.033 176.059 176.000 0.154 0.000 1.099 54 Q CA -0.672 55.230 55.803 0.165 0.000 0.814 54 Q CB 2.697 31.533 28.738 0.163 0.000 1.379 54 Q HN 0.157 nan 8.270 nan 0.000 0.436 55 V N -1.540 118.479 119.914 0.175 0.000 2.850 55 V HA 0.685 4.805 4.120 -0.000 0.000 0.315 55 V C -2.550 173.719 176.094 0.291 0.000 1.064 55 V CA -2.451 59.952 62.300 0.173 0.000 0.979 55 V CB 0.764 32.611 31.823 0.040 0.000 1.039 55 V HN 0.598 nan 8.190 nan 0.000 0.452 56 P HA 0.337 nan 4.420 nan 0.000 0.271 56 P C -0.629 176.755 177.300 0.140 0.000 1.218 56 P CA -0.187 63.056 63.100 0.239 0.000 0.780 56 P CB 0.387 32.117 31.700 0.051 0.000 0.901 57 M N 2.169 121.850 119.600 0.135 0.000 2.518 57 M HA 0.459 4.939 4.480 -0.000 0.000 0.300 57 M C -1.973 174.407 176.300 0.134 0.000 1.175 57 M CA -0.939 54.412 55.300 0.085 0.000 0.890 57 M CB 2.414 35.021 32.600 0.012 0.000 1.710 57 M HN 0.023 nan 8.290 nan 0.000 0.453 58 V N 3.504 123.464 119.914 0.078 0.000 2.569 58 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 58 V C -0.728 175.389 176.094 0.038 0.000 1.044 58 V CA -0.778 61.567 62.300 0.075 0.000 0.874 58 V CB 2.090 33.924 31.823 0.018 0.000 1.002 58 V HN 0.813 nan 8.190 nan 0.000 0.424 59 E N 5.082 125.328 120.200 0.077 0.000 2.180 59 E HA 0.618 4.968 4.350 -0.000 0.000 0.283 59 E C -0.693 175.910 176.600 0.006 0.000 1.061 59 E CA -0.083 56.323 56.400 0.011 0.000 0.861 59 E CB 2.053 31.783 29.700 0.050 0.000 1.056 59 E HN 0.578 nan 8.360 nan 0.000 0.407 60 I N 1.881 122.432 120.570 -0.032 0.000 2.787 60 I HA 0.075 4.245 4.170 -0.000 0.000 0.294 60 I C -1.136 174.960 176.117 -0.035 0.000 1.365 60 I CA -0.557 60.747 61.300 0.006 0.000 1.029 60 I CB 1.842 39.879 38.000 0.061 0.000 1.313 60 I HN 0.354 nan 8.210 nan 0.000 0.431 61 D N 5.909 126.331 120.400 0.036 0.000 2.730 61 D HA -0.214 4.426 4.640 -0.000 0.000 0.227 61 D C 1.047 177.323 176.300 -0.040 0.000 1.196 61 D CA 1.835 55.852 54.000 0.027 0.000 0.620 61 D CB -0.927 39.938 40.800 0.109 0.000 1.012 61 D HN 1.218 nan 8.370 nan 0.000 0.411 62 G N -1.502 107.268 108.800 -0.049 0.000 2.284 62 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.247 62 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.247 62 G C 0.493 175.326 174.900 -0.111 0.000 1.012 62 G CA 0.524 45.582 45.100 -0.070 0.000 0.618 62 G HN 0.445 nan 8.290 nan 0.000 0.521 63 M N 0.236 119.749 119.600 -0.145 0.000 2.283 63 M HA 0.519 4.999 4.480 -0.000 0.000 0.314 63 M C 0.243 176.439 176.300 -0.174 0.000 1.153 63 M CA 0.037 55.231 55.300 -0.176 0.000 1.084 63 M CB 1.023 33.483 32.600 -0.233 0.000 1.468 63 M HN 0.027 nan 8.290 nan 0.000 0.474 64 K N 2.623 122.911 120.400 -0.187 0.000 2.540 64 K HA 0.479 4.799 4.320 -0.000 0.000 0.218 64 K C -1.435 175.078 176.600 -0.145 0.000 1.017 64 K CA -0.169 56.004 56.287 -0.190 0.000 1.029 64 K CB 0.453 32.778 32.500 -0.292 0.000 1.348 64 K HN 0.563 nan 8.250 nan 0.000 0.508 65 L N 3.310 124.465 121.223 -0.112 0.000 2.290 65 L HA 0.365 4.704 4.340 -0.000 0.000 0.284 65 L C 0.486 177.339 176.870 -0.029 0.000 1.078 65 L CA -0.902 53.890 54.840 -0.081 0.000 0.815 65 L CB 0.888 42.895 42.059 -0.086 0.000 1.162 65 L HN 0.282 nan 8.230 nan 0.000 0.435 66 V N 0.753 120.666 119.914 -0.002 0.000 3.177 66 V HA 0.603 4.723 4.120 -0.000 0.000 0.319 66 V C -0.747 175.410 176.094 0.105 0.000 1.125 66 V CA -0.715 61.621 62.300 0.061 0.000 1.029 66 V CB 1.780 33.651 31.823 0.081 0.000 1.119 66 V HN 0.844 nan 8.190 nan 0.000 0.452 67 Q N 0.429 120.304 119.800 0.125 0.000 2.334 67 Q HA -0.131 4.209 4.340 -0.000 0.000 0.295 67 Q C 0.918 176.948 176.000 0.050 0.000 1.179 67 Q CA 0.825 56.686 55.803 0.097 0.000 0.704 67 Q CB -1.831 26.978 28.738 0.119 0.000 0.828 67 Q HN 1.222 nan 8.270 nan 0.000 0.317 68 T N 1.667 116.235 114.554 0.024 0.000 2.635 68 T HA -0.300 4.050 4.350 -0.000 0.000 0.265 68 T C 1.693 176.385 174.700 -0.012 0.000 1.058 68 T CA 2.207 64.298 62.100 -0.014 0.000 1.162 68 T CB -0.040 68.801 68.868 -0.044 0.000 0.859 68 T HN 0.489 nan 8.240 nan 0.000 0.449 69 R N 0.807 121.304 120.500 -0.005 0.000 2.115 69 R HA 0.125 4.465 4.340 -0.000 0.000 0.230 69 R C 2.868 179.196 176.300 0.047 0.000 1.111 69 R CA 1.080 57.182 56.100 0.003 0.000 0.976 69 R CB -0.434 29.869 30.300 0.006 0.000 0.870 69 R HN 0.426 nan 8.270 nan 0.000 0.445 70 A N 1.216 124.071 122.820 0.058 0.000 1.930 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 70 A C 2.103 179.744 177.584 0.095 0.000 1.175 70 A CA 1.107 53.192 52.037 0.081 0.000 0.627 70 A CB -0.362 18.679 19.000 0.069 0.000 0.815 70 A HN 0.147 nan 8.150 nan 0.000 0.443 71 I N -0.341 120.269 120.570 0.066 0.000 2.133 71 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 71 I C 2.400 178.582 176.117 0.108 0.000 1.074 71 I CA 1.203 62.548 61.300 0.075 0.000 1.342 71 I CB -0.421 37.597 38.000 0.029 0.000 1.053 71 I HN 0.267 nan 8.210 nan 0.000 0.404 72 L N 0.506 121.762 121.223 0.055 0.000 2.042 72 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 72 L C 2.358 179.262 176.870 0.057 0.000 1.076 72 L CA 1.336 56.203 54.840 0.044 0.000 0.749 72 L CB -0.861 41.192 42.059 -0.010 0.000 0.893 72 L HN 0.331 nan 8.230 nan 0.000 0.432 73 N N -0.678 118.078 118.700 0.092 0.000 2.120 73 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 73 N C 1.733 177.382 175.510 0.231 0.000 1.024 73 N CA 1.343 54.505 53.050 0.186 0.000 0.852 73 N CB -0.520 38.132 38.487 0.275 0.000 1.003 73 N HN 0.304 nan 8.380 nan 0.000 0.424 74 Y N 1.607 121.959 120.300 0.087 0.000 2.097 74 Y HA -0.105 4.445 4.550 -0.000 0.000 0.282 74 Y C 2.218 178.147 175.900 0.049 0.000 1.152 74 Y CA 1.409 59.542 58.100 0.056 0.000 1.136 74 Y CB -0.522 37.955 38.460 0.028 0.000 0.975 74 Y HN -0.015 nan 8.280 nan 0.000 0.498 75 I N -0.065 120.558 120.570 0.088 0.000 2.163 75 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 75 I C 2.665 178.826 176.117 0.073 0.000 1.085 75 I CA 1.390 62.745 61.300 0.092 0.000 1.347 75 I CB -0.833 37.259 38.000 0.154 0.000 1.044 75 I HN 0.327 nan 8.210 nan 0.000 0.408 76 A N -0.256 122.583 122.820 0.031 0.000 1.902 76 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 76 A C 2.489 180.111 177.584 0.062 0.000 1.181 76 A CA 2.210 54.248 52.037 0.002 0.000 0.623 76 A CB -0.712 18.170 19.000 -0.197 0.000 0.818 76 A HN 0.369 nan 8.150 nan 0.000 0.443 77 S N -0.814 114.943 115.700 0.094 0.000 2.355 77 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 77 S C 2.036 176.529 174.600 -0.180 0.000 1.031 77 S CA 1.607 59.830 58.200 0.039 0.000 0.993 77 S CB -0.232 62.975 63.200 0.012 0.000 0.859 77 S HN 0.666 nan 8.310 nan 0.000 0.453 78 K N -0.124 120.021 120.400 -0.424 0.000 2.113 78 K HA -0.138 4.181 4.320 -0.000 0.000 0.208 78 K C 0.371 176.553 176.600 -0.696 0.000 1.047 78 K CA 1.452 57.309 56.287 -0.718 0.000 0.928 78 K CB -0.119 31.687 32.500 -1.156 0.000 0.716 78 K HN 0.410 nan 8.250 nan 0.000 0.446 79 Y N 0.929 121.163 120.300 -0.110 0.000 2.720 79 Y HA 0.267 4.817 4.550 -0.000 0.000 0.277 79 Y C -0.377 175.489 175.900 -0.057 0.000 1.144 79 Y CA -0.797 57.258 58.100 -0.075 0.000 1.221 79 Y CB -0.003 38.414 38.460 -0.073 0.000 1.163 79 Y HN 0.074 nan 8.280 nan 0.000 0.537 80 N N 0.980 119.691 118.700 0.019 0.000 2.707 80 N HA -0.228 4.512 4.740 -0.000 0.000 0.253 80 N C -0.081 175.450 175.510 0.035 0.000 0.998 80 N CA 0.793 53.857 53.050 0.024 0.000 0.751 80 N CB -1.195 37.293 38.487 0.003 0.000 0.920 80 N HN 0.508 nan 8.380 nan 0.000 0.539 81 L N -0.801 120.450 121.223 0.046 0.000 2.791 81 L HA 0.136 4.476 4.340 -0.000 0.000 0.239 81 L C 0.651 177.536 176.870 0.025 0.000 1.203 81 L CA -0.011 54.831 54.840 0.003 0.000 1.002 81 L CB -0.046 41.989 42.059 -0.040 0.000 1.295 81 L HN 0.138 nan 8.230 nan 0.000 0.504 82 Y N 0.911 121.197 120.300 -0.023 0.000 2.720 82 Y HA 0.485 5.035 4.550 -0.000 0.000 0.268 82 Y C 1.065 176.953 175.900 -0.020 0.000 1.142 82 Y CA -0.660 57.431 58.100 -0.015 0.000 1.193 82 Y CB 0.045 38.494 38.460 -0.018 0.000 1.176 82 Y HN 0.196 nan 8.280 nan 0.000 0.542 83 G N 1.395 110.285 108.800 0.151 0.000 2.828 83 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.463 83 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.463 83 G C 0.694 175.613 174.900 0.032 0.000 1.394 83 G CA 0.017 45.164 45.100 0.077 0.000 0.862 83 G HN 0.474 nan 8.290 nan 0.000 0.540 84 K N -0.461 119.944 120.400 0.007 0.000 2.352 84 K HA 0.432 4.751 4.320 -0.000 0.000 0.194 84 K C 0.497 177.081 176.600 -0.026 0.000 1.038 84 K CA 1.247 57.527 56.287 -0.012 0.000 1.023 84 K CB 0.372 32.865 32.500 -0.012 0.000 0.840 84 K HN 0.969 nan 8.250 nan 0.000 0.519 85 D N -1.368 119.014 120.400 -0.030 0.000 2.671 85 D HA 0.042 4.682 4.640 -0.000 0.000 0.273 85 D C 0.470 176.737 176.300 -0.056 0.000 1.264 85 D CA -0.819 53.154 54.000 -0.044 0.000 0.788 85 D CB 0.148 40.931 40.800 -0.030 0.000 1.324 85 D HN -0.073 nan 8.370 nan 0.000 0.424 86 I N 0.081 120.613 120.570 -0.064 0.000 2.227 86 I HA -0.359 3.811 4.170 -0.000 0.000 0.250 86 I C 1.498 177.586 176.117 -0.049 0.000 1.087 86 I CA 1.547 62.806 61.300 -0.069 0.000 1.352 86 I CB 0.011 37.978 38.000 -0.055 0.000 1.043 86 I HN 0.354 nan 8.210 nan 0.000 0.425 87 K N 0.082 120.463 120.400 -0.032 0.000 2.167 87 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 87 K C 1.805 178.393 176.600 -0.018 0.000 1.052 87 K CA 1.139 57.414 56.287 -0.021 0.000 0.956 87 K CB -0.113 32.382 32.500 -0.009 0.000 0.735 87 K HN 0.523 nan 8.250 nan 0.000 0.451 88 E N 0.911 121.104 120.200 -0.011 0.000 2.112 88 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 88 E C 2.101 178.708 176.600 0.011 0.000 0.979 88 E CA 0.349 56.752 56.400 0.005 0.000 0.814 88 E CB 0.031 29.747 29.700 0.025 0.000 0.762 88 E HN 0.193 nan 8.360 nan 0.000 0.460 89 R N 0.667 121.170 120.500 0.005 0.000 2.117 89 R HA -0.173 4.166 4.340 -0.000 0.000 0.243 89 R C 2.307 178.630 176.300 0.038 0.000 1.143 89 R CA 1.354 57.472 56.100 0.030 0.000 0.968 89 R CB -0.297 29.899 30.300 -0.173 0.000 0.863 89 R HN 0.113 nan 8.270 nan 0.000 0.444 90 A N 0.762 123.568 122.820 -0.024 0.000 1.897 90 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 90 A C 2.158 179.679 177.584 -0.106 0.000 1.181 90 A CA 0.834 52.848 52.037 -0.038 0.000 0.620 90 A CB -0.350 18.628 19.000 -0.037 0.000 0.821 90 A HN 0.167 nan 8.150 nan 0.000 0.443 91 L N -0.403 120.719 121.223 -0.168 0.000 2.046 91 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 91 L C 2.482 178.968 176.870 -0.640 0.000 1.077 91 L CA 1.232 55.808 54.840 -0.439 0.000 0.747 91 L CB -0.406 41.467 42.059 -0.311 0.000 0.896 91 L HN 0.390 nan 8.230 nan 0.000 0.432 92 I N -0.286 120.149 120.570 -0.226 0.000 2.127 92 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 92 I C 2.126 178.258 176.117 0.025 0.000 1.075 92 I CA 1.418 62.694 61.300 -0.041 0.000 1.334 92 I CB -0.440 37.641 38.000 0.134 0.000 1.040 92 I HN 0.312 nan 8.210 nan 0.000 0.405 93 D N 0.391 120.835 120.400 0.073 0.000 2.144 93 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 93 D C 2.058 178.402 176.300 0.074 0.000 0.984 93 D CA 1.344 55.404 54.000 0.100 0.000 0.834 93 D CB -0.247 40.623 40.800 0.117 0.000 0.955 93 D HN 0.362 nan 8.370 nan 0.000 0.465 94 M N -0.273 119.329 119.600 0.004 0.000 2.117 94 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 94 M C 1.789 178.243 176.300 0.256 0.000 1.065 94 M CA 1.381 56.721 55.300 0.066 0.000 1.114 94 M CB -0.039 32.555 32.600 -0.011 0.000 1.361 94 M HN -0.082 nan 8.290 nan 0.000 0.408 95 Y N 1.028 121.448 120.300 0.200 0.000 2.133 95 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 95 Y C 2.450 178.530 175.900 0.299 0.000 1.134 95 Y CA 1.423 59.723 58.100 0.333 0.000 1.133 95 Y CB -1.437 37.214 38.460 0.319 0.000 0.987 95 Y HN 0.437 nan 8.280 nan 0.000 0.502 96 I N -2.068 118.693 120.570 0.318 0.000 2.546 96 I HA -0.087 4.083 4.170 -0.000 0.000 0.255 96 I C 1.646 177.819 176.117 0.094 0.000 1.163 96 I CA 1.498 62.896 61.300 0.163 0.000 1.457 96 I CB -0.300 37.771 38.000 0.118 0.000 1.092 96 I HN 0.027 nan 8.210 nan 0.000 0.434 97 E N 2.004 122.278 120.200 0.124 0.000 2.152 97 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 97 E C 2.304 178.977 176.600 0.122 0.000 0.983 97 E CA 1.248 57.699 56.400 0.085 0.000 0.818 97 E CB -0.354 29.396 29.700 0.084 0.000 0.758 97 E HN 0.679 nan 8.360 nan 0.000 0.467 98 G N 1.484 110.423 108.800 0.231 0.000 2.421 98 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.216 98 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.216 98 G C 1.770 176.771 174.900 0.168 0.000 1.171 98 G CA 0.715 46.004 45.100 0.314 0.000 0.775 98 G HN 0.196 nan 8.290 nan 0.000 0.543 99 I N 1.512 122.210 120.570 0.214 0.000 2.142 99 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 99 I C 3.328 179.378 176.117 -0.112 0.000 1.078 99 I CA 1.107 62.410 61.300 0.006 0.000 1.343 99 I CB -0.327 37.639 38.000 -0.057 0.000 1.046 99 I HN 0.235 nan 8.210 nan 0.000 0.405 100 A N 0.380 123.149 122.820 -0.085 0.000 1.948 100 A HA -0.286 4.033 4.320 -0.000 0.000 0.220 100 A C 1.880 179.405 177.584 -0.098 0.000 1.177 100 A CA 2.435 54.406 52.037 -0.110 0.000 0.636 100 A CB -0.712 18.233 19.000 -0.091 0.000 0.815 100 A HN 0.387 nan 8.150 nan 0.000 0.449 101 D N -0.957 119.395 120.400 -0.080 0.000 2.149 101 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 101 D C 1.781 177.993 176.300 -0.147 0.000 0.972 101 D CA 0.981 54.944 54.000 -0.062 0.000 0.835 101 D CB -0.211 40.611 40.800 0.037 0.000 0.966 101 D HN 0.350 nan 8.370 nan 0.000 0.476 102 L N 0.407 121.421 121.223 -0.348 0.000 2.072 102 L HA 0.126 4.465 4.340 -0.000 0.000 0.205 102 L C 2.133 178.881 176.870 -0.202 0.000 1.079 102 L CA 1.864 56.470 54.840 -0.389 0.000 0.752 102 L CB -1.032 40.606 42.059 -0.701 0.000 0.906 102 L HN 0.071 nan 8.230 nan 0.000 0.436 103 G N -1.064 107.622 108.800 -0.189 0.000 2.442 103 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 103 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 103 G C 1.482 176.303 174.900 -0.132 0.000 1.141 103 G CA 0.936 45.935 45.100 -0.168 0.000 0.763 103 G HN 0.471 nan 8.290 nan 0.000 0.554 104 E N 0.357 120.497 120.200 -0.099 0.000 2.110 104 E HA -0.071 4.278 4.350 -0.000 0.000 0.193 104 E C 2.576 179.155 176.600 -0.035 0.000 0.988 104 E CA 1.063 57.428 56.400 -0.058 0.000 0.804 104 E CB -0.296 29.378 29.700 -0.043 0.000 0.745 104 E HN 0.516 nan 8.360 nan 0.000 0.458 105 M N -0.526 119.052 119.600 -0.037 0.000 2.132 105 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 105 M C 2.191 178.492 176.300 0.001 0.000 1.065 105 M CA 1.199 56.496 55.300 -0.005 0.000 1.122 105 M CB -0.249 32.352 32.600 0.001 0.000 1.365 105 M HN 0.125 nan 8.290 nan 0.000 0.411 106 I N 0.382 120.923 120.570 -0.048 0.000 2.226 106 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 106 I C 2.249 178.312 176.117 -0.089 0.000 1.100 106 I CA 1.363 62.608 61.300 -0.093 0.000 1.374 106 I CB -0.294 37.522 38.000 -0.306 0.000 1.057 106 I HN 0.233 nan 8.210 nan 0.000 0.413 107 I N -0.222 120.305 120.570 -0.073 0.000 2.361 107 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 107 I C 2.234 178.445 176.117 0.156 0.000 1.133 107 I CA 1.074 62.384 61.300 0.017 0.000 1.413 107 I CB -0.098 37.914 38.000 0.021 0.000 1.073 107 I HN 0.281 nan 8.210 nan 0.000 0.424 108 M N -0.838 118.840 119.600 0.130 0.000 2.534 108 M HA 0.044 4.523 4.480 -0.000 0.000 0.263 108 M C 2.071 178.511 176.300 0.233 0.000 1.152 108 M CA 0.723 56.149 55.300 0.210 0.000 1.145 108 M CB -0.854 31.808 32.600 0.102 0.000 1.333 108 M HN 0.168 nan 8.290 nan 0.000 0.477 109 L N 2.197 123.505 121.223 0.142 0.000 2.064 109 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 109 L C -1.021 175.915 176.870 0.109 0.000 1.077 109 L CA 2.427 57.337 54.840 0.118 0.000 0.766 109 L CB -1.926 40.195 42.059 0.103 0.000 0.890 109 L HN 0.111 nan 8.230 nan 0.000 0.435 110 P HA -0.091 nan 4.420 nan 0.000 0.230 110 P C 0.963 178.140 177.300 -0.205 0.000 1.158 110 P CA 1.361 64.426 63.100 -0.058 0.000 0.769 110 P CB -0.110 31.514 31.700 -0.126 0.000 0.807 111 F N -2.442 117.544 119.950 0.060 0.000 2.695 111 F HA 0.122 4.649 4.527 0.000 0.000 0.303 111 F C 1.144 177.010 175.800 0.111 0.000 1.091 111 F CA -0.303 57.736 58.000 0.064 0.000 1.300 111 F CB -0.532 38.458 39.000 -0.018 0.000 1.071 111 F HN -0.240 nan 8.300 nan 0.000 0.578 112 C N 2.588 122.011 119.300 0.206 0.000 2.662 112 C HA 0.176 4.636 4.460 -0.000 0.000 0.420 112 C C -1.736 173.330 174.990 0.126 0.000 1.314 112 C CA -1.140 57.968 59.018 0.149 0.000 1.963 112 C CB -0.044 27.759 27.740 0.105 0.000 2.686 112 C HN 0.051 nan 8.230 nan 0.000 0.609 113 P HA 0.058 nan 4.420 nan 0.000 0.263 113 P C -1.564 175.770 177.300 0.056 0.000 1.195 113 P CA -0.584 62.563 63.100 0.079 0.000 0.762 113 P CB 0.078 31.814 31.700 0.061 0.000 0.799 114 P HA -0.287 nan 4.420 nan 0.000 0.219 114 P C 1.253 178.570 177.300 0.028 0.000 1.151 114 P CA 1.708 64.827 63.100 0.032 0.000 0.850 114 P CB -0.045 31.668 31.700 0.022 0.000 0.784 115 E N 1.114 121.330 120.200 0.027 0.000 2.107 115 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 115 E C 1.689 178.305 176.600 0.027 0.000 0.982 115 E CA 1.206 57.620 56.400 0.023 0.000 0.809 115 E CB -1.029 28.683 29.700 0.019 0.000 0.756 115 E HN 0.336 nan 8.360 nan 0.000 0.459 116 E N 1.015 121.236 120.200 0.034 0.000 2.338 116 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 116 E C 1.932 178.556 176.600 0.040 0.000 1.007 116 E CA 0.563 56.985 56.400 0.037 0.000 0.849 116 E CB -0.040 29.686 29.700 0.045 0.000 0.774 116 E HN 0.300 nan 8.360 nan 0.000 0.506 117 K N 0.801 121.226 120.400 0.042 0.000 2.280 117 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 117 K C 1.263 177.885 176.600 0.036 0.000 1.047 117 K CA 1.203 57.517 56.287 0.044 0.000 0.942 117 K CB 0.059 32.584 32.500 0.041 0.000 0.739 117 K HN 0.077 nan 8.250 nan 0.000 0.457 118 D N 0.874 121.292 120.400 0.029 0.000 2.075 118 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 118 D C 1.943 178.257 176.300 0.024 0.000 0.985 118 D CA 1.523 55.537 54.000 0.023 0.000 0.834 118 D CB -0.455 40.356 40.800 0.018 0.000 0.987 118 D HN 0.137 nan 8.370 nan 0.000 0.452 119 A N 0.782 123.616 122.820 0.024 0.000 1.892 119 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 119 A C 2.060 179.660 177.584 0.027 0.000 1.188 119 A CA 2.445 54.496 52.037 0.023 0.000 0.631 119 A CB -0.636 18.378 19.000 0.023 0.000 0.822 119 A HN 0.144 nan 8.150 nan 0.000 0.447 120 K N -0.631 119.789 120.400 0.034 0.000 2.001 120 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 120 K C 1.792 178.416 176.600 0.039 0.000 1.050 120 K CA 1.813 58.124 56.287 0.040 0.000 0.934 120 K CB -0.616 31.915 32.500 0.051 0.000 0.718 120 K HN 0.326 nan 8.250 nan 0.000 0.443 121 L N 0.453 121.699 121.223 0.038 0.000 2.046 121 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 121 L C 2.107 178.992 176.870 0.024 0.000 1.077 121 L CA 2.287 57.149 54.840 0.036 0.000 0.747 121 L CB -1.195 40.883 42.059 0.032 0.000 0.896 121 L HN 0.290 nan 8.230 nan 0.000 0.432 122 A N -0.859 121.973 122.820 0.020 0.000 1.933 122 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 122 A C 2.217 179.809 177.584 0.014 0.000 1.175 122 A CA 1.758 53.803 52.037 0.013 0.000 0.628 122 A CB -0.909 18.099 19.000 0.013 0.000 0.814 122 A HN 0.480 nan 8.150 nan 0.000 0.444 123 L N 0.159 121.394 121.223 0.020 0.000 2.017 123 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 123 L C 2.206 179.093 176.870 0.029 0.000 1.073 123 L CA 1.669 56.523 54.840 0.023 0.000 0.745 123 L CB -0.549 41.527 42.059 0.029 0.000 0.894 123 L HN 0.439 nan 8.230 nan 0.000 0.432 124 I N -0.355 120.234 120.570 0.032 0.000 2.118 124 I HA -0.389 3.781 4.170 -0.000 0.000 0.241 124 I C 2.489 178.610 176.117 0.007 0.000 1.070 124 I CA 1.793 63.112 61.300 0.032 0.000 1.327 124 I CB -0.450 37.573 38.000 0.039 0.000 1.034 124 I HN 0.284 nan 8.210 nan 0.000 0.405 125 K N 0.481 120.876 120.400 -0.009 0.000 2.063 125 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 125 K C 2.057 178.631 176.600 -0.044 0.000 1.048 125 K CA 1.631 57.893 56.287 -0.042 0.000 0.928 125 K CB -0.160 32.325 32.500 -0.025 0.000 0.713 125 K HN 0.330 nan 8.250 nan 0.000 0.442 126 E N 0.588 120.779 120.200 -0.014 0.000 2.106 126 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 126 E C 1.771 178.360 176.600 -0.018 0.000 0.984 126 E CA 1.021 57.415 56.400 -0.011 0.000 0.806 126 E CB 0.198 29.897 29.700 -0.002 0.000 0.750 126 E HN 0.177 nan 8.360 nan 0.000 0.458 127 K N 0.236 120.640 120.400 0.008 0.000 2.097 127 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 127 K C 2.045 178.683 176.600 0.063 0.000 1.050 127 K CA 0.847 57.158 56.287 0.040 0.000 0.938 127 K CB -0.028 32.583 32.500 0.185 0.000 0.718 127 K HN 0.139 nan 8.250 nan 0.000 0.442 128 I N 1.283 121.839 120.570 -0.024 0.000 2.113 128 I HA -0.326 3.844 4.170 -0.000 0.000 0.238 128 I C 2.630 178.533 176.117 -0.358 0.000 1.070 128 I CA 1.362 62.492 61.300 -0.283 0.000 1.332 128 I CB -0.284 37.416 38.000 -0.499 0.000 1.044 128 I HN 0.142 nan 8.210 nan 0.000 0.402 129 K N 0.953 121.236 120.400 -0.196 0.000 2.002 129 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 129 K C 1.906 178.540 176.600 0.058 0.000 1.048 129 K CA 1.820 58.108 56.287 0.000 0.000 0.930 129 K CB -0.121 32.426 32.500 0.079 0.000 0.714 129 K HN 0.296 nan 8.250 nan 0.000 0.438 130 N N 0.247 118.946 118.700 -0.001 0.000 2.300 130 N HA -0.102 4.638 4.740 -0.000 0.000 0.179 130 N C 1.938 177.404 175.510 -0.073 0.000 1.016 130 N CA 0.928 53.973 53.050 -0.008 0.000 0.876 130 N CB 0.098 38.569 38.487 -0.025 0.000 0.979 130 N HN 0.295 nan 8.380 nan 0.000 0.432 131 R N -0.994 119.405 120.500 -0.168 0.000 2.107 131 R HA 0.110 4.449 4.340 -0.000 0.000 0.195 131 R C 1.657 177.716 176.300 -0.401 0.000 1.214 131 R CA 0.115 56.003 56.100 -0.354 0.000 1.129 131 R CB -0.132 29.810 30.300 -0.597 0.000 1.045 131 R HN -0.040 nan 8.270 nan 0.000 0.489 132 Y N -0.004 120.228 120.300 -0.114 0.000 2.153 132 Y HA -0.055 4.495 4.550 -0.000 0.000 0.289 132 Y C 2.099 177.976 175.900 -0.038 0.000 1.119 132 Y CA 1.194 59.225 58.100 -0.115 0.000 1.116 132 Y CB -0.546 37.955 38.460 0.068 0.000 1.004 132 Y HN 0.017 nan 8.280 nan 0.000 0.501 133 F N -0.006 119.873 119.950 -0.118 0.000 2.120 133 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 133 F C -0.501 175.072 175.800 -0.380 0.000 1.095 133 F CA 0.863 58.620 58.000 -0.406 0.000 1.249 133 F CB -2.383 35.928 39.000 -1.149 0.000 0.995 133 F HN 0.079 nan 8.300 nan 0.000 0.480 134 P HA -0.136 nan 4.420 nan 0.000 0.218 134 P C 1.582 178.867 177.300 -0.025 0.000 1.148 134 P CA 2.188 65.361 63.100 0.121 0.000 0.822 134 P CB -0.185 31.587 31.700 0.120 0.000 0.784 135 A N -1.126 121.583 122.820 -0.185 0.000 1.858 135 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 135 A C 1.863 179.242 177.584 -0.342 0.000 1.190 135 A CA 1.551 53.388 52.037 -0.335 0.000 0.617 135 A CB -1.744 16.919 19.000 -0.562 0.000 0.827 135 A HN 0.077 nan 8.150 nan 0.000 0.443 136 F N -0.199 119.703 119.950 -0.081 0.000 2.259 136 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 136 F C 2.232 177.943 175.800 -0.147 0.000 1.088 136 F CA 1.161 59.060 58.000 -0.168 0.000 1.358 136 F CB -0.668 38.242 39.000 -0.150 0.000 1.040 136 F HN 0.278 nan 8.300 nan 0.000 0.505 137 E N 1.284 121.527 120.200 0.072 0.000 2.012 137 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 137 E C 2.214 178.822 176.600 0.014 0.000 1.007 137 E CA 1.799 58.248 56.400 0.080 0.000 0.816 137 E CB -0.295 29.546 29.700 0.235 0.000 0.762 137 E HN 0.236 nan 8.360 nan 0.000 0.451 138 K N -0.415 119.980 120.400 -0.008 0.000 2.144 138 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 138 K C 1.959 178.486 176.600 -0.121 0.000 1.047 138 K CA 1.745 58.002 56.287 -0.051 0.000 0.927 138 K CB -0.189 32.277 32.500 -0.056 0.000 0.716 138 K HN 0.101 nan 8.250 nan 0.000 0.454 139 V N 1.300 121.113 119.914 -0.168 0.000 2.307 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 139 V C 2.289 178.081 176.094 -0.504 0.000 1.045 139 V CA 1.685 63.804 62.300 -0.302 0.000 1.024 139 V CB -0.375 31.250 31.823 -0.329 0.000 0.651 139 V HN 0.315 nan 8.190 nan 0.000 0.449 140 L N -0.139 120.962 121.223 -0.204 0.000 2.046 140 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 140 L C 2.599 179.446 176.870 -0.039 0.000 1.077 140 L CA 2.005 56.825 54.840 -0.034 0.000 0.747 140 L CB -0.614 41.467 42.059 0.036 0.000 0.896 140 L HN 0.305 nan 8.230 nan 0.000 0.432 141 K N -0.400 119.965 120.400 -0.059 0.000 2.057 141 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 141 K C 2.391 178.970 176.600 -0.035 0.000 1.050 141 K CA 1.627 57.901 56.287 -0.021 0.000 0.935 141 K CB -0.090 32.402 32.500 -0.013 0.000 0.715 141 K HN 0.061 nan 8.250 nan 0.000 0.439 142 S N 0.080 115.710 115.700 -0.117 0.000 2.399 142 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 142 S C 1.562 176.161 174.600 -0.002 0.000 1.022 142 S CA 1.656 59.809 58.200 -0.078 0.000 0.983 142 S CB -0.275 62.863 63.200 -0.104 0.000 0.803 142 S HN 0.680 nan 8.310 nan 0.000 0.480 143 H N -2.454 116.644 119.070 0.046 0.000 2.986 143 H HA 0.475 5.031 4.556 -0.000 0.000 0.267 143 H C 1.413 176.765 175.328 0.040 0.000 1.072 143 H CA 0.371 56.448 56.048 0.049 0.000 1.202 143 H CB -0.758 29.046 29.762 0.069 0.000 1.535 143 H HN 0.279 nan 8.280 nan 0.000 0.522 144 G N 0.556 109.588 108.800 0.386 0.000 2.205 144 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.269 144 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.269 144 G C 0.337 175.326 174.900 0.149 0.000 0.977 144 G CA 0.774 45.997 45.100 0.206 0.000 0.652 144 G HN 0.609 nan 8.290 nan 0.000 0.539 145 Q N -0.509 119.359 119.800 0.113 0.000 2.500 145 Q HA 0.416 4.756 4.340 -0.000 0.000 0.215 145 Q C 0.914 176.884 176.000 -0.050 0.000 1.062 145 Q CA 0.054 55.809 55.803 -0.079 0.000 0.996 145 Q CB 0.315 28.859 28.738 -0.323 0.000 1.239 145 Q HN 0.184 nan 8.270 nan 0.000 0.578 146 D N -1.182 119.163 120.400 -0.091 0.000 2.317 146 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 146 D C -0.700 175.277 176.300 -0.538 0.000 0.966 146 D CA 0.983 54.808 54.000 -0.291 0.000 0.876 146 D CB 0.320 40.899 40.800 -0.368 0.000 0.927 146 D HN 0.262 nan 8.370 nan 0.000 0.519 147 Y N -1.353 118.940 120.300 -0.011 0.000 2.634 147 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 147 Y C 0.969 176.916 175.900 0.079 0.000 1.058 147 Y CA -0.986 57.128 58.100 0.023 0.000 1.081 147 Y CB 1.132 39.597 38.460 0.008 0.000 1.295 147 Y HN -0.373 nan 8.280 nan 0.000 0.487 148 L N 0.377 121.783 121.223 0.304 0.000 2.083 148 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 148 L C -0.320 176.835 176.870 0.476 0.000 1.083 148 L CA 1.006 56.059 54.840 0.354 0.000 0.752 148 L CB -0.199 42.028 42.059 0.281 0.000 0.899 148 L HN 0.299 nan 8.230 nan 0.000 0.433 149 V N -1.451 118.656 119.914 0.322 0.000 2.808 149 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 149 V C 0.669 176.835 176.094 0.121 0.000 1.099 149 V CA -0.333 62.120 62.300 0.254 0.000 0.920 149 V CB 1.398 33.358 31.823 0.228 0.000 1.014 149 V HN 0.315 nan 8.190 nan 0.000 0.425 150 G N 3.759 112.608 108.800 0.082 0.000 2.200 150 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 150 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 150 G C 0.649 175.551 174.900 0.004 0.000 0.993 150 G CA 1.144 46.264 45.100 0.032 0.000 0.701 150 G HN 1.556 nan 8.290 nan 0.000 0.524 151 N N -1.663 117.042 118.700 0.007 0.000 2.714 151 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 151 N C 0.310 175.830 175.510 0.017 0.000 1.117 151 N CA 2.602 55.675 53.050 0.038 0.000 0.719 151 N CB -0.879 37.611 38.487 0.004 0.000 1.081 151 N HN 1.409 nan 8.380 nan 0.000 0.557 152 K N -1.750 118.568 120.400 -0.137 0.000 2.522 152 K HA 0.542 4.862 4.320 -0.000 0.000 0.275 152 K C -0.659 175.519 176.600 -0.703 0.000 1.006 152 K CA -1.107 54.885 56.287 -0.491 0.000 0.890 152 K CB 0.723 33.065 32.500 -0.264 0.000 1.475 152 K HN -0.013 nan 8.250 nan 0.000 0.441 153 L N 2.224 122.870 121.223 -0.963 0.000 2.578 153 L HA 0.157 4.497 4.340 -0.000 0.000 0.279 153 L C -0.520 176.220 176.870 -0.217 0.000 1.227 153 L CA 1.266 55.766 54.840 -0.567 0.000 0.900 153 L CB 0.436 42.291 42.059 -0.341 0.000 1.144 153 L HN 0.864 nan 8.230 nan 0.000 0.496 154 S N 4.017 119.662 115.700 -0.090 0.000 2.697 154 S HA 0.527 4.997 4.470 -0.000 0.000 0.289 154 S C 0.798 175.343 174.600 -0.091 0.000 1.149 154 S CA -0.403 57.764 58.200 -0.054 0.000 0.850 154 S CB 1.342 64.546 63.200 0.006 0.000 1.151 154 S HN 0.801 nan 8.310 nan 0.000 0.491 155 R N 0.437 120.845 120.500 -0.153 0.000 2.127 155 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 155 R C 2.010 178.097 176.300 -0.354 0.000 1.134 155 R CA 1.590 57.480 56.100 -0.350 0.000 0.975 155 R CB -1.274 28.816 30.300 -0.350 0.000 0.865 155 R HN 0.676 nan 8.270 nan 0.000 0.447 156 A N 1.989 124.762 122.820 -0.080 0.000 1.948 156 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 156 A C 1.640 179.202 177.584 -0.036 0.000 1.177 156 A CA 1.900 53.959 52.037 0.036 0.000 0.636 156 A CB -0.431 18.687 19.000 0.197 0.000 0.815 156 A HN 0.442 nan 8.150 nan 0.000 0.449 157 D N -0.161 120.227 120.400 -0.020 0.000 2.149 157 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 157 D C 1.897 178.167 176.300 -0.051 0.000 0.972 157 D CA 0.951 54.956 54.000 0.007 0.000 0.835 157 D CB -0.181 40.701 40.800 0.137 0.000 0.966 157 D HN 0.355 nan 8.370 nan 0.000 0.476 158 I N 1.387 121.877 120.570 -0.132 0.000 2.202 158 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 158 I C 2.297 178.286 176.117 -0.214 0.000 1.091 158 I CA 1.295 62.512 61.300 -0.139 0.000 1.368 158 I CB -1.353 36.531 38.000 -0.194 0.000 1.058 158 I HN 0.088 nan 8.210 nan 0.000 0.410 159 H N 0.238 119.222 119.070 -0.143 0.000 2.357 159 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 159 H C 2.137 177.300 175.328 -0.276 0.000 1.082 159 H CA 0.941 56.855 56.048 -0.224 0.000 1.342 159 H CB -0.515 29.145 29.762 -0.169 0.000 1.389 159 H HN 0.152 nan 8.280 nan 0.000 0.511 160 L N 0.815 121.940 121.223 -0.164 0.000 1.994 160 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 160 L C 2.385 179.125 176.870 -0.218 0.000 1.071 160 L CA 1.255 55.912 54.840 -0.304 0.000 0.745 160 L CB -0.981 40.829 42.059 -0.415 0.000 0.892 160 L HN -0.012 nan 8.230 nan 0.000 0.431 161 V N 0.124 119.948 119.914 -0.151 0.000 2.343 161 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 161 V C 2.611 178.632 176.094 -0.122 0.000 1.051 161 V CA 1.882 64.152 62.300 -0.051 0.000 1.036 161 V CB -0.716 31.160 31.823 0.088 0.000 0.654 161 V HN 0.643 nan 8.190 nan 0.000 0.451 162 E N 0.118 120.005 120.200 -0.521 0.000 2.065 162 E HA -0.323 4.027 4.350 -0.000 0.000 0.201 162 E C 2.221 178.611 176.600 -0.351 0.000 1.016 162 E CA 2.196 57.970 56.400 -1.044 0.000 0.818 162 E CB -0.271 28.620 29.700 -1.349 0.000 0.749 162 E HN 0.418 nan 8.360 nan 0.000 0.453 163 L N 1.225 122.319 121.223 -0.215 0.000 2.042 163 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 163 L C 2.258 179.189 176.870 0.102 0.000 1.076 163 L CA 1.601 56.419 54.840 -0.037 0.000 0.749 163 L CB -0.713 41.316 42.059 -0.051 0.000 0.893 163 L HN 0.288 nan 8.230 nan 0.000 0.432 164 L N -1.667 119.592 121.223 0.059 0.000 2.013 164 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 164 L C 2.551 179.464 176.870 0.072 0.000 1.073 164 L CA 1.911 56.792 54.840 0.069 0.000 0.753 164 L CB -0.947 41.075 42.059 -0.061 0.000 0.890 164 L HN 0.274 nan 8.230 nan 0.000 0.432 165 Y N -1.666 118.669 120.300 0.058 0.000 2.165 165 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 165 Y C 2.562 178.532 175.900 0.117 0.000 1.155 165 Y CA 1.991 60.161 58.100 0.118 0.000 1.164 165 Y CB -0.473 38.119 38.460 0.220 0.000 0.978 165 Y HN 0.075 nan 8.280 nan 0.000 0.513 166 Y N -0.602 119.794 120.300 0.160 0.000 2.293 166 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 166 Y C 2.236 178.177 175.900 0.067 0.000 1.137 166 Y CA 1.081 59.239 58.100 0.096 0.000 1.202 166 Y CB -0.248 38.238 38.460 0.044 0.000 0.990 166 Y HN -0.120 nan 8.280 nan 0.000 0.537 167 V N 0.421 120.414 119.914 0.132 0.000 2.358 167 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 167 V C 2.288 178.377 176.094 -0.008 0.000 1.047 167 V CA 2.203 64.544 62.300 0.068 0.000 1.035 167 V CB -0.636 31.314 31.823 0.212 0.000 0.658 167 V HN 0.461 nan 8.190 nan 0.000 0.452 168 E N 0.309 120.510 120.200 0.002 0.000 2.070 168 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 168 E C 2.150 178.707 176.600 -0.072 0.000 1.004 168 E CA 1.989 58.367 56.400 -0.036 0.000 0.805 168 E CB -0.101 29.547 29.700 -0.087 0.000 0.744 168 E HN 0.730 nan 8.360 nan 0.000 0.451 169 E N -0.159 119.964 120.200 -0.128 0.000 2.077 169 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 169 E C 2.139 178.619 176.600 -0.200 0.000 0.989 169 E CA 0.975 57.268 56.400 -0.178 0.000 0.800 169 E CB -0.027 29.493 29.700 -0.300 0.000 0.746 169 E HN 0.217 nan 8.360 nan 0.000 0.452 170 L N 0.494 121.557 121.223 -0.266 0.000 2.056 170 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 170 L C 0.705 177.525 176.870 -0.083 0.000 1.078 170 L CA 1.468 56.206 54.840 -0.170 0.000 0.749 170 L CB -0.154 41.812 42.059 -0.154 0.000 0.901 170 L HN 0.042 nan 8.230 nan 0.000 0.433 171 D N -2.472 117.892 120.400 -0.060 0.000 2.521 171 D HA 0.054 4.694 4.640 -0.000 0.000 0.195 171 D C 0.459 176.763 176.300 0.007 0.000 1.286 171 D CA 0.409 54.397 54.000 -0.020 0.000 0.854 171 D CB 1.421 42.216 40.800 -0.009 0.000 1.723 171 D HN 0.003 nan 8.370 nan 0.000 0.550 172 S N 0.966 116.670 115.700 0.006 0.000 2.453 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 172 S C 1.912 176.540 174.600 0.047 0.000 1.005 172 S CA 1.088 59.299 58.200 0.018 0.000 0.949 172 S CB -0.026 63.174 63.200 0.001 0.000 0.774 172 S HN 0.463 nan 8.310 nan 0.000 0.510 173 S N 2.259 117.988 115.700 0.048 0.000 2.406 173 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 173 S C 1.789 176.461 174.600 0.120 0.000 1.020 173 S CA 0.336 58.575 58.200 0.065 0.000 0.965 173 S CB -0.797 62.429 63.200 0.043 0.000 0.798 173 S HN 0.461 nan 8.310 nan 0.000 0.488 174 L N 0.697 121.998 121.223 0.130 0.000 2.079 174 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 174 L C 2.503 179.636 176.870 0.439 0.000 1.081 174 L CA 1.494 56.451 54.840 0.194 0.000 0.752 174 L CB -0.378 41.718 42.059 0.063 0.000 0.896 174 L HN 0.395 nan 8.230 nan 0.000 0.433 175 I N -0.614 120.212 120.570 0.427 0.000 3.564 175 I HA -0.179 3.991 4.170 -0.000 0.000 0.294 175 I C 2.366 178.696 176.117 0.354 0.000 1.289 175 I CA 0.544 62.127 61.300 0.471 0.000 1.325 175 I CB 0.029 38.152 38.000 0.205 0.000 1.039 175 I HN 0.356 nan 8.210 nan 0.000 0.474 176 S N 0.960 116.806 115.700 0.243 0.000 2.377 176 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 176 S C 1.779 176.392 174.600 0.021 0.000 1.042 176 S CA 1.775 60.036 58.200 0.102 0.000 1.086 176 S CB -1.196 62.039 63.200 0.058 0.000 0.995 176 S HN 0.615 nan 8.310 nan 0.000 0.428 177 S N 0.379 116.011 115.700 -0.113 0.000 2.859 177 S HA 0.380 4.850 4.470 -0.000 0.000 0.245 177 S C -0.440 173.706 174.600 -0.756 0.000 1.008 177 S CA -0.813 57.131 58.200 -0.426 0.000 1.089 177 S CB -1.118 61.766 63.200 -0.527 0.000 0.798 177 S HN 0.433 nan 8.310 nan 0.000 0.477 178 F N 1.283 121.247 119.950 0.023 0.000 2.646 178 F HA 0.395 4.922 4.527 -0.000 0.000 0.336 178 F C -1.939 173.828 175.800 -0.055 0.000 1.437 178 F CA -2.170 55.823 58.000 -0.013 0.000 1.142 178 F CB 1.516 40.502 39.000 -0.024 0.000 1.530 178 F HN 0.053 nan 8.300 nan 0.000 0.591 179 P HA -0.131 nan 4.420 nan 0.000 0.218 179 P C 1.638 178.943 177.300 0.007 0.000 1.149 179 P CA 1.332 64.440 63.100 0.013 0.000 0.817 179 P CB 0.608 32.303 31.700 -0.010 0.000 0.785 180 L N -1.089 120.145 121.223 0.019 0.000 2.093 180 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 180 L C 2.811 179.664 176.870 -0.028 0.000 1.085 180 L CA 1.029 55.869 54.840 0.001 0.000 0.755 180 L CB -0.983 41.086 42.059 0.017 0.000 0.904 180 L HN -0.130 nan 8.230 nan 0.000 0.435 181 L N -0.512 120.685 121.223 -0.043 0.000 2.083 181 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 181 L C 2.702 179.508 176.870 -0.107 0.000 1.083 181 L CA 1.256 56.022 54.840 -0.124 0.000 0.752 181 L CB -0.547 41.350 42.059 -0.269 0.000 0.899 181 L HN 0.218 nan 8.230 nan 0.000 0.433 182 K N 0.165 120.525 120.400 -0.066 0.000 2.026 182 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 182 K C 2.272 178.846 176.600 -0.043 0.000 1.048 182 K CA 1.450 57.706 56.287 -0.052 0.000 0.929 182 K CB -0.276 32.208 32.500 -0.026 0.000 0.713 182 K HN 0.282 nan 8.250 nan 0.000 0.439 183 A N 1.691 124.487 122.820 -0.039 0.000 1.883 183 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 183 A C 2.159 179.710 177.584 -0.056 0.000 1.186 183 A CA 1.350 53.362 52.037 -0.041 0.000 0.624 183 A CB -0.661 18.313 19.000 -0.042 0.000 0.822 183 A HN 0.258 nan 8.150 nan 0.000 0.444 184 L N -0.017 121.164 121.223 -0.071 0.000 1.990 184 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 184 L C 2.373 179.225 176.870 -0.030 0.000 1.072 184 L CA 2.811 57.604 54.840 -0.079 0.000 0.755 184 L CB -0.551 41.458 42.059 -0.084 0.000 0.889 184 L HN 0.495 nan 8.230 nan 0.000 0.432 185 K N -1.343 119.042 120.400 -0.025 0.000 2.001 185 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 185 K C 1.869 178.515 176.600 0.077 0.000 1.050 185 K CA 2.476 58.779 56.287 0.027 0.000 0.934 185 K CB -0.420 32.053 32.500 -0.045 0.000 0.718 185 K HN 0.493 nan 8.250 nan 0.000 0.443 186 T N 0.837 115.412 114.554 0.034 0.000 2.635 186 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 186 T C 1.906 176.637 174.700 0.051 0.000 1.040 186 T CA 1.494 63.623 62.100 0.048 0.000 1.156 186 T CB -0.334 68.544 68.868 0.018 0.000 0.863 186 T HN 0.308 nan 8.240 nan 0.000 0.430 187 R N 0.133 120.642 120.500 0.015 0.000 2.103 187 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 187 R C 2.353 178.688 176.300 0.059 0.000 1.142 187 R CA 1.260 57.364 56.100 0.005 0.000 0.960 187 R CB -0.380 29.871 30.300 -0.083 0.000 0.858 187 R HN 0.357 nan 8.270 nan 0.000 0.439 188 I N 0.036 120.659 120.570 0.088 0.000 2.400 188 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 188 I C 1.970 178.182 176.117 0.158 0.000 1.109 188 I CA 1.126 62.511 61.300 0.142 0.000 1.425 188 I CB -0.978 37.119 38.000 0.162 0.000 1.094 188 I HN 0.020 nan 8.210 nan 0.000 0.425 189 S N 1.429 117.239 115.700 0.185 0.000 2.469 189 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 189 S C 1.493 176.162 174.600 0.114 0.000 0.998 189 S CA 0.844 59.157 58.200 0.188 0.000 0.957 189 S CB -0.282 63.076 63.200 0.264 0.000 0.764 189 S HN 0.483 nan 8.310 nan 0.000 0.514 190 N N 0.706 119.461 118.700 0.093 0.000 2.299 190 N HA 0.194 4.934 4.740 -0.000 0.000 0.187 190 N C -0.194 175.351 175.510 0.057 0.000 1.099 190 N CA 0.053 53.142 53.050 0.065 0.000 0.867 190 N CB 0.127 38.646 38.487 0.054 0.000 0.974 190 N HN 0.357 nan 8.380 nan 0.000 0.477 191 L N 2.341 123.605 121.223 0.070 0.000 2.513 191 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 191 L C -1.048 175.844 176.870 0.036 0.000 1.187 191 L CA -1.147 53.727 54.840 0.057 0.000 0.895 191 L CB 0.339 42.440 42.059 0.070 0.000 1.147 191 L HN -0.132 nan 8.230 nan 0.000 0.483 192 P HA -0.261 nan 4.420 nan 0.000 0.216 192 P C 1.657 178.958 177.300 0.002 0.000 1.167 192 P CA 2.108 65.214 63.100 0.010 0.000 0.914 192 P CB -0.153 31.549 31.700 0.003 0.000 0.793 193 T N -3.076 111.475 114.554 -0.006 0.000 2.737 193 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 193 T C 1.793 176.485 174.700 -0.013 0.000 1.040 193 T CA 1.840 63.927 62.100 -0.022 0.000 1.142 193 T CB -1.452 67.389 68.868 -0.045 0.000 0.861 193 T HN -0.085 nan 8.240 nan 0.000 0.456 194 V N 1.216 121.130 119.914 0.000 0.000 2.446 194 V HA 0.050 4.170 4.120 -0.000 0.000 0.244 194 V C 2.834 178.930 176.094 0.003 0.000 1.039 194 V CA 1.270 63.573 62.300 0.005 0.000 1.045 194 V CB -0.565 31.292 31.823 0.057 0.000 0.681 194 V HN 0.450 nan 8.190 nan 0.000 0.459 195 K N 0.801 121.211 120.400 0.016 0.000 2.044 195 K HA -0.296 4.023 4.320 -0.000 0.000 0.210 195 K C 2.276 178.861 176.600 -0.025 0.000 1.049 195 K CA 2.193 58.483 56.287 0.006 0.000 0.927 195 K CB -0.161 32.350 32.500 0.019 0.000 0.713 195 K HN 0.408 nan 8.250 nan 0.000 0.443 196 K N -0.240 120.151 120.400 -0.015 0.000 2.026 196 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 196 K C 2.073 178.647 176.600 -0.043 0.000 1.048 196 K CA 1.545 57.817 56.287 -0.026 0.000 0.929 196 K CB -0.340 32.154 32.500 -0.011 0.000 0.713 196 K HN 0.090 nan 8.250 nan 0.000 0.439 197 F N 1.488 121.318 119.950 -0.200 0.000 2.216 197 F HA -0.095 4.432 4.527 0.000 0.000 0.300 197 F C 1.587 177.184 175.800 -0.338 0.000 1.085 197 F CA 1.189 59.014 58.000 -0.292 0.000 1.326 197 F CB 0.020 38.775 39.000 -0.409 0.000 1.027 197 F HN 0.007 nan 8.300 nan 0.000 0.497 198 L N -0.486 120.550 121.223 -0.313 0.000 2.313 198 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 198 L C 1.153 177.880 176.870 -0.238 0.000 1.119 198 L CA 0.262 54.894 54.840 -0.347 0.000 0.809 198 L CB -0.497 41.429 42.059 -0.223 0.000 0.933 198 L HN 0.083 nan 8.230 nan 0.000 0.449 199 Q N 0.223 119.918 119.800 -0.174 0.000 2.524 199 Q HA 0.101 4.440 4.340 -0.000 0.000 0.246 199 Q C -2.068 173.839 176.000 -0.155 0.000 1.063 199 Q CA -1.637 54.092 55.803 -0.124 0.000 0.945 199 Q CB 0.026 28.713 28.738 -0.084 0.000 1.292 199 Q HN -0.015 nan 8.270 nan 0.000 0.518 200 P HA 0.039 nan 4.420 nan 0.000 0.272 200 P C 0.086 177.321 177.300 -0.109 0.000 1.230 200 P CA 0.367 63.403 63.100 -0.106 0.000 0.788 200 P CB 0.415 32.075 31.700 -0.066 0.000 0.949 201 G N 0.095 108.833 108.800 -0.104 0.000 2.155 201 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 201 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 201 G C 0.353 175.187 174.900 -0.110 0.000 0.983 201 G CA 0.463 45.511 45.100 -0.087 0.000 0.676 201 G HN 0.848 nan 8.290 nan 0.000 0.528 202 S N -0.558 115.035 115.700 -0.177 0.000 2.645 202 S HA 0.648 5.118 4.470 -0.000 0.000 0.266 202 S C -0.775 173.719 174.600 -0.176 0.000 1.258 202 S CA -0.649 57.425 58.200 -0.211 0.000 0.990 202 S CB 1.836 64.804 63.200 -0.387 0.000 0.967 202 S HN -0.045 nan 8.310 nan 0.000 0.556 203 P HA -0.029 nan 4.420 nan 0.000 0.226 203 P C 0.408 177.779 177.300 0.118 0.000 1.146 203 P CA 0.551 63.730 63.100 0.133 0.000 0.773 203 P CB -0.047 31.840 31.700 0.311 0.000 0.772 204 R N 1.236 121.540 120.500 -0.327 0.000 2.583 204 R HA 0.003 4.342 4.340 -0.000 0.000 0.274 204 R C 0.173 176.418 176.300 -0.092 0.000 0.998 204 R CA 0.657 56.520 56.100 -0.394 0.000 1.081 204 R CB 0.225 29.930 30.300 -0.991 0.000 0.940 204 R HN -0.106 nan 8.270 nan 0.000 0.413 205 K N 5.099 125.533 120.400 0.057 0.000 2.166 205 K HA 0.475 4.795 4.320 -0.000 0.000 0.245 205 K C -2.313 174.322 176.600 0.059 0.000 0.967 205 K CA -2.009 54.321 56.287 0.073 0.000 0.863 205 K CB 1.461 34.042 32.500 0.135 0.000 1.107 205 K HN 0.534 nan 8.250 nan 0.000 0.436 206 P HA 0.302 nan 4.420 nan 0.000 0.276 206 P C -2.581 174.745 177.300 0.043 0.000 1.261 206 P CA -1.599 61.522 63.100 0.034 0.000 0.800 206 P CB -0.551 31.156 31.700 0.011 0.000 1.066 207 P HA 0.117 nan 4.420 nan 0.000 0.268 207 P C -2.003 175.300 177.300 0.006 0.000 1.208 207 P CA -0.647 62.514 63.100 0.102 0.000 0.777 207 P CB -1.351 30.407 31.700 0.096 0.000 0.875 208 P HA 0.067 nan 4.420 nan 0.000 0.271 208 P C -0.794 176.501 177.300 -0.010 0.000 1.238 208 P CA 0.469 63.500 63.100 -0.115 0.000 0.794 208 P CB 0.328 31.974 31.700 -0.091 0.000 0.959 209 D N -2.715 117.698 120.400 0.022 0.000 2.713 209 D HA 0.109 4.749 4.640 -0.000 0.000 0.306 209 D C 0.484 176.802 176.300 0.030 0.000 1.299 209 D CA -0.606 53.409 54.000 0.026 0.000 0.823 209 D CB -0.047 40.769 40.800 0.028 0.000 1.353 209 D HN 0.080 nan 8.370 nan 0.000 0.447 210 E N -0.111 120.097 120.200 0.013 0.000 2.338 210 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 210 E C 1.739 178.350 176.600 0.017 0.000 1.007 210 E CA 0.523 56.926 56.400 0.004 0.000 0.849 210 E CB -0.030 29.675 29.700 0.007 0.000 0.774 210 E HN 0.451 nan 8.360 nan 0.000 0.506 211 I N 0.219 120.809 120.570 0.033 0.000 2.193 211 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 211 I C 2.406 178.544 176.117 0.035 0.000 1.084 211 I CA 1.005 62.324 61.300 0.032 0.000 1.365 211 I CB -1.358 36.664 38.000 0.036 0.000 1.064 211 I HN 0.108 nan 8.210 nan 0.000 0.410 212 Y N 1.640 121.905 120.300 -0.059 0.000 2.128 212 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 212 Y C 2.655 178.472 175.900 -0.138 0.000 1.154 212 Y CA 1.792 59.846 58.100 -0.076 0.000 1.149 212 Y CB -0.403 38.031 38.460 -0.043 0.000 0.976 212 Y HN -0.127 nan 8.280 nan 0.000 0.505 213 V N 0.999 120.844 119.914 -0.114 0.000 2.287 213 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 213 V C 2.629 178.650 176.094 -0.122 0.000 1.053 213 V CA 2.404 64.500 62.300 -0.341 0.000 1.027 213 V CB -0.621 30.976 31.823 -0.376 0.000 0.646 213 V HN 0.389 nan 8.190 nan 0.000 0.447 214 R N -0.603 119.909 120.500 0.019 0.000 2.096 214 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 214 R C 2.318 178.619 176.300 0.002 0.000 1.127 214 R CA 1.933 58.095 56.100 0.103 0.000 0.968 214 R CB -0.428 29.902 30.300 0.051 0.000 0.861 214 R HN 0.609 nan 8.270 nan 0.000 0.440 215 T N 0.371 114.854 114.554 -0.119 0.000 2.652 215 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 215 T C 1.913 176.423 174.700 -0.317 0.000 1.039 215 T CA 1.639 63.621 62.100 -0.196 0.000 1.153 215 T CB -0.340 68.383 68.868 -0.242 0.000 0.863 215 T HN 0.014 nan 8.240 nan 0.000 0.428 216 V N 0.225 119.822 119.914 -0.527 0.000 2.237 216 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 216 V C 2.212 178.145 176.094 -0.268 0.000 1.046 216 V CA 1.613 63.489 62.300 -0.707 0.000 1.007 216 V CB -0.923 30.439 31.823 -0.768 0.000 0.638 216 V HN 0.398 nan 8.190 nan 0.000 0.445 217 Y N 1.149 121.436 120.300 -0.021 0.000 2.102 217 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 217 Y C 2.568 178.478 175.900 0.015 0.000 1.178 217 Y CA 1.892 60.042 58.100 0.084 0.000 1.146 217 Y CB -0.724 37.782 38.460 0.076 0.000 0.968 217 Y HN 0.309 nan 8.280 nan 0.000 0.504 218 N N -0.230 118.533 118.700 0.105 0.000 2.396 218 N HA -0.080 4.659 4.740 -0.000 0.000 0.180 218 N C 1.786 177.270 175.510 -0.043 0.000 1.028 218 N CA 0.830 53.897 53.050 0.029 0.000 0.893 218 N CB -0.188 38.300 38.487 0.002 0.000 0.967 218 N HN 0.381 nan 8.380 nan 0.000 0.440 219 I N -0.166 120.300 120.570 -0.172 0.000 2.439 219 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 219 I C 0.376 176.324 176.117 -0.281 0.000 1.139 219 I CA 0.691 61.817 61.300 -0.291 0.000 1.438 219 I CB -0.116 37.593 38.000 -0.485 0.000 1.085 219 I HN -0.114 nan 8.210 nan 0.000 0.427 220 F N 0.000 119.971 119.950 0.036 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 220 F CA 0.000 58.027 58.000 0.044 0.000 1.383 220 F CB 0.000 39.019 39.000 0.032 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574