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 2dq4_1_B 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 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.711 32.600 0.185 0.000 1.302 2 R N 1.338 121.868 120.500 0.050 0.000 2.457 2 R HA 0.916 5.256 4.340 0.000 0.000 0.284 2 R C -1.436 174.880 176.300 0.026 0.000 1.024 2 R CA 0.207 56.326 56.100 0.031 0.000 1.025 2 R CB 1.500 31.815 30.300 0.023 0.000 1.063 2 R HN 1.007 nan 8.270 nan 0.000 0.493 3 A N 3.687 126.518 122.820 0.019 0.000 2.594 3 A HA 0.379 4.699 4.320 0.000 0.000 0.296 3 A C -2.039 175.541 177.584 -0.006 0.000 1.061 3 A CA -0.767 51.281 52.037 0.019 0.000 0.689 3 A CB 1.589 20.603 19.000 0.023 0.000 1.280 3 A HN 0.581 nan 8.150 nan 0.000 0.406 4 L N 1.816 123.037 121.223 -0.003 0.000 2.272 4 L HA 0.853 5.193 4.340 0.000 0.000 0.289 4 L C 0.171 177.023 176.870 -0.031 0.000 1.032 4 L CA 0.175 54.952 54.840 -0.105 0.000 0.810 4 L CB 0.844 42.784 42.059 -0.198 0.000 1.205 4 L HN 1.307 nan 8.230 nan 0.000 0.422 5 A N 4.283 127.057 122.820 -0.076 0.000 2.469 5 A HA 0.768 5.088 4.320 0.000 0.000 0.299 5 A C -1.213 176.342 177.584 -0.049 0.000 1.098 5 A CA -0.823 51.198 52.037 -0.026 0.000 0.737 5 A CB 1.369 20.360 19.000 -0.016 0.000 1.312 5 A HN 0.555 nan 8.150 nan 0.000 0.414 6 K N 1.532 121.921 120.400 -0.019 0.000 2.347 6 K HA 0.553 4.873 4.320 0.000 0.000 0.262 6 K C -0.411 176.135 176.600 -0.090 0.000 1.052 6 K CA -0.078 56.172 56.287 -0.062 0.000 0.946 6 K CB -0.079 32.409 32.500 -0.020 0.000 1.220 6 K HN 0.555 nan 8.250 nan 0.000 0.450 7 L N 1.976 123.133 121.223 -0.110 0.000 2.558 7 L HA 0.394 4.734 4.340 0.000 0.000 0.225 7 L C 0.526 177.319 176.870 -0.129 0.000 1.128 7 L CA -0.039 54.743 54.840 -0.095 0.000 0.868 7 L CB 0.020 42.037 42.059 -0.071 0.000 1.006 7 L HN 0.661 nan 8.230 nan 0.000 0.454 8 A N -0.884 121.806 122.820 -0.217 0.000 2.586 8 A HA 0.613 4.933 4.320 0.000 0.000 0.290 8 A C -2.625 174.670 177.584 -0.482 0.000 1.086 8 A CA -0.880 51.010 52.037 -0.246 0.000 0.665 8 A CB 0.565 19.456 19.000 -0.181 0.000 1.279 8 A HN -0.203 nan 8.150 nan 0.000 0.423 9 P HA 0.199 nan 4.420 nan 0.000 0.235 9 P C -0.607 176.200 177.300 -0.823 0.000 1.720 9 P CA 0.756 63.487 63.100 -0.615 0.000 1.003 9 P CB -0.609 31.105 31.700 0.024 0.000 1.968 10 E N -1.248 118.207 120.200 -1.242 0.000 2.408 10 E HA 0.403 4.753 4.350 0.000 0.000 0.266 10 E C -0.902 175.362 176.600 -0.561 0.000 1.025 10 E CA -1.194 54.791 56.400 -0.693 0.000 0.881 10 E CB 0.909 30.424 29.700 -0.310 0.000 1.660 10 E HN -0.002 nan 8.360 nan 0.000 0.458 11 E N 0.105 120.186 120.200 -0.199 0.000 2.391 11 E HA 0.436 4.786 4.350 0.000 0.000 0.255 11 E C 0.411 176.892 176.600 -0.199 0.000 1.187 11 E CA 0.296 56.609 56.400 -0.145 0.000 0.941 11 E CB 0.428 30.027 29.700 -0.168 0.000 1.010 11 E HN 0.827 nan 8.360 nan 0.000 0.458 12 G N -0.224 108.411 108.800 -0.275 0.000 2.855 12 G HA2 -0.223 3.738 3.960 0.000 0.000 0.352 12 G HA3 -0.223 3.738 3.960 0.000 0.000 0.352 12 G C -0.827 174.097 174.900 0.039 0.000 1.415 12 G CA -0.582 44.454 45.100 -0.106 0.000 0.871 12 G HN 0.345 nan 8.290 nan 0.000 0.543 13 L N -0.820 120.446 121.223 0.071 0.000 2.277 13 L HA 0.863 5.203 4.340 0.000 0.000 0.254 13 L C 0.224 177.009 176.870 -0.141 0.000 1.044 13 L CA -1.022 53.745 54.840 -0.121 0.000 0.842 13 L CB 2.716 44.561 42.059 -0.356 0.000 1.422 13 L HN 0.809 nan 8.230 nan 0.000 0.422 14 T N 1.040 115.484 114.554 -0.183 0.000 2.912 14 T HA 0.533 4.883 4.350 0.000 0.000 0.299 14 T C -0.708 173.927 174.700 -0.109 0.000 1.052 14 T CA -0.532 61.516 62.100 -0.087 0.000 0.996 14 T CB 1.820 70.663 68.868 -0.042 0.000 1.070 14 T HN 0.226 nan 8.240 nan 0.000 0.465 15 L N 3.447 124.663 121.223 -0.010 0.000 2.305 15 L HA 0.720 5.060 4.340 0.000 0.000 0.281 15 L C 0.193 177.069 176.870 0.010 0.000 1.085 15 L CA -0.420 54.425 54.840 0.008 0.000 0.813 15 L CB 0.867 42.987 42.059 0.101 0.000 1.157 15 L HN 0.554 nan 8.230 nan 0.000 0.436 16 V N -0.561 119.354 119.914 0.002 0.000 3.182 16 V HA 0.626 4.747 4.120 0.000 0.000 0.308 16 V C -1.348 174.754 176.094 0.013 0.000 1.240 16 V CA -0.915 61.388 62.300 0.006 0.000 1.063 16 V CB 2.502 34.323 31.823 -0.002 0.000 1.076 16 V HN 0.543 nan 8.190 nan 0.000 0.446 17 D N 0.919 121.328 120.400 0.014 0.000 2.502 17 D HA 0.644 5.284 4.640 0.000 0.000 0.249 17 D C -0.768 175.542 176.300 0.017 0.000 1.092 17 D CA -0.295 53.716 54.000 0.019 0.000 0.839 17 D CB 2.356 43.166 40.800 0.017 0.000 1.264 17 D HN 0.640 nan 8.370 nan 0.000 0.511 18 R N 1.675 122.189 120.500 0.023 0.000 2.808 18 R HA 0.520 4.860 4.340 0.000 0.000 0.272 18 R C -2.467 173.845 176.300 0.019 0.000 0.995 18 R CA -1.622 54.489 56.100 0.019 0.000 0.917 18 R CB 1.938 32.250 30.300 0.021 0.000 1.217 18 R HN 0.205 nan 8.270 nan 0.000 0.471 19 P HA 0.026 nan 4.420 nan 0.000 0.272 19 P C -0.255 177.041 177.300 -0.007 0.000 1.230 19 P CA -0.320 62.777 63.100 -0.005 0.000 0.788 19 P CB 0.586 32.280 31.700 -0.010 0.000 0.949 20 V N 4.002 123.888 119.914 -0.046 0.000 2.521 20 V HA 0.102 4.222 4.120 0.000 0.000 0.286 20 V C -1.269 174.788 176.094 -0.062 0.000 1.034 20 V CA -0.977 61.271 62.300 -0.086 0.000 1.045 20 V CB -0.098 31.557 31.823 -0.281 0.000 0.974 20 V HN 0.659 nan 8.190 nan 0.000 0.480 21 P HA 0.211 nan 4.420 nan 0.000 0.271 21 P C -0.726 176.562 177.300 -0.020 0.000 1.244 21 P CA -0.273 62.827 63.100 -0.000 0.000 0.793 21 P CB 0.915 32.636 31.700 0.034 0.000 0.984 22 E N 0.883 121.079 120.200 -0.006 0.000 2.234 22 E HA 0.403 4.754 4.350 0.000 0.000 0.266 22 E C -2.492 174.114 176.600 0.010 0.000 0.877 22 E CA -2.418 53.976 56.400 -0.010 0.000 0.758 22 E CB 1.141 30.832 29.700 -0.015 0.000 1.170 22 E HN 0.280 nan 8.360 nan 0.000 0.415 23 P HA 0.309 nan 4.420 nan 0.000 0.293 23 P C -0.308 177.004 177.300 0.020 0.000 1.300 23 P CA -0.352 62.763 63.100 0.025 0.000 0.792 23 P CB 1.608 33.327 31.700 0.032 0.000 0.925 24 G N 4.011 112.825 108.800 0.024 0.000 2.671 24 G HA2 0.496 4.456 3.960 0.000 0.000 0.275 24 G HA3 0.496 4.456 3.960 0.000 0.000 0.275 24 G C -2.754 172.160 174.900 0.023 0.000 1.368 24 G CA -1.995 43.117 45.100 0.020 0.000 1.044 24 G HN 0.277 nan 8.290 nan 0.000 0.543 25 P HA 0.132 nan 4.420 nan 0.000 0.263 25 P C 0.892 178.208 177.300 0.027 0.000 1.175 25 P CA 1.836 64.948 63.100 0.020 0.000 0.761 25 P CB 0.667 32.378 31.700 0.018 0.000 0.794 26 G N 1.526 110.340 108.800 0.025 0.000 2.189 26 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 26 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 26 G C -0.039 174.886 174.900 0.041 0.000 0.975 26 G CA 0.112 45.230 45.100 0.031 0.000 0.644 26 G HN 0.585 nan 8.290 nan 0.000 0.537 27 E N -0.431 119.793 120.200 0.040 0.000 2.299 27 E HA 0.783 5.133 4.350 0.000 0.000 0.260 27 E C 0.310 176.939 176.600 0.048 0.000 0.944 27 E CA -0.753 55.678 56.400 0.051 0.000 0.815 27 E CB 1.991 31.723 29.700 0.053 0.000 1.252 27 E HN 0.646 nan 8.360 nan 0.000 0.418 28 I N -1.625 118.982 120.570 0.062 0.000 2.865 28 I HA 0.519 4.689 4.170 0.000 0.000 0.302 28 I C -1.458 174.709 176.117 0.084 0.000 1.140 28 I CA -1.425 59.914 61.300 0.064 0.000 1.021 28 I CB 1.621 39.659 38.000 0.063 0.000 1.233 28 I HN 0.348 nan 8.210 nan 0.000 0.427 29 L N 5.296 126.571 121.223 0.086 0.000 2.275 29 L HA 0.666 5.007 4.340 0.000 0.000 0.288 29 L C -0.975 175.989 176.870 0.157 0.000 1.046 29 L CA -0.222 54.689 54.840 0.118 0.000 0.805 29 L CB 1.542 43.652 42.059 0.085 0.000 1.193 29 L HN 0.528 nan 8.230 nan 0.000 0.426 30 V N 5.822 125.847 119.914 0.185 0.000 2.448 30 V HA 0.496 4.616 4.120 0.000 0.000 0.295 30 V C 0.015 176.161 176.094 0.085 0.000 1.025 30 V CA -0.744 61.647 62.300 0.153 0.000 0.859 30 V CB 1.559 33.492 31.823 0.184 0.000 0.988 30 V HN 0.775 nan 8.190 nan 0.000 0.431 31 R N 3.962 124.451 120.500 -0.018 0.000 2.210 31 R HA 0.487 4.828 4.340 0.000 0.000 0.338 31 R C -0.961 175.154 176.300 -0.309 0.000 1.062 31 R CA -0.387 55.511 56.100 -0.336 0.000 0.902 31 R CB 0.980 31.136 30.300 -0.240 0.000 1.050 31 R HN 0.573 nan 8.270 nan 0.000 0.461 32 V N 5.417 125.123 119.914 -0.346 0.000 2.508 32 V HA 0.038 4.158 4.120 0.000 0.000 0.281 32 V C 0.884 176.815 176.094 -0.272 0.000 1.041 32 V CA 0.120 62.287 62.300 -0.222 0.000 1.016 32 V CB 1.374 33.074 31.823 -0.205 0.000 0.984 32 V HN 0.882 nan 8.190 nan 0.000 0.478 33 E N 2.904 122.924 120.200 -0.301 0.000 2.330 33 E HA 0.388 4.738 4.350 0.000 0.000 0.200 33 E C 0.481 176.999 176.600 -0.138 0.000 0.922 33 E CA 0.714 56.891 56.400 -0.371 0.000 0.935 33 E CB 1.253 30.387 29.700 -0.944 0.000 0.917 33 E HN 0.773 nan 8.360 nan 0.000 0.491 34 A N 0.488 123.298 122.820 -0.017 0.000 2.589 34 A HA 0.747 5.067 4.320 0.000 0.000 0.296 34 A C -1.503 176.182 177.584 0.167 0.000 1.062 34 A CA -0.027 52.060 52.037 0.084 0.000 0.686 34 A CB 1.751 20.828 19.000 0.128 0.000 1.282 34 A HN 0.062 nan 8.150 nan 0.000 0.404 35 A N 0.309 123.238 122.820 0.181 0.000 2.572 35 A HA 0.942 5.262 4.320 0.000 0.000 0.295 35 A C -0.304 177.417 177.584 0.229 0.000 1.072 35 A CA 0.115 52.314 52.037 0.271 0.000 0.691 35 A CB 1.516 20.732 19.000 0.360 0.000 1.291 35 A HN 1.914 nan 8.150 nan 0.000 0.404 36 S N -0.434 115.384 115.700 0.196 0.000 2.751 36 S HA 0.887 5.357 4.470 0.000 0.000 0.310 36 S C -0.928 173.758 174.600 0.145 0.000 1.128 36 S CA -0.541 57.722 58.200 0.105 0.000 0.931 36 S CB 0.758 63.964 63.200 0.009 0.000 1.177 36 S HN 0.628 nan 8.310 nan 0.000 0.530 37 I N 1.429 121.997 120.570 -0.002 0.000 2.569 37 I HA 0.596 4.766 4.170 0.000 0.000 0.296 37 I C -0.029 176.021 176.117 -0.111 0.000 1.028 37 I CA -0.773 60.496 61.300 -0.053 0.000 1.082 37 I CB 1.788 39.560 38.000 -0.380 0.000 1.264 37 I HN 0.893 nan 8.210 nan 0.000 0.429 38 C N 1.511 120.780 119.300 -0.051 0.000 3.321 38 C HA 0.712 5.172 4.460 0.000 0.000 0.363 38 C C 1.732 176.687 174.990 -0.058 0.000 1.705 38 C CA 0.188 59.177 59.018 -0.050 0.000 1.298 38 C CB 0.862 28.612 27.740 0.017 0.000 2.086 38 C HN 0.935 nan 8.230 nan 0.000 0.438 39 G N 0.784 109.520 108.800 -0.105 0.000 2.476 39 G HA2 -0.120 3.841 3.960 0.000 0.000 0.218 39 G HA3 -0.120 3.841 3.960 0.000 0.000 0.218 39 G C 1.266 175.959 174.900 -0.345 0.000 1.164 39 G CA 2.139 47.094 45.100 -0.241 0.000 0.768 39 G HN 0.967 nan 8.290 nan 0.000 0.560 40 T N 1.130 115.564 114.554 -0.202 0.000 2.635 40 T HA -0.135 4.215 4.350 0.000 0.000 0.267 40 T C 1.996 176.724 174.700 0.046 0.000 1.040 40 T CA 1.550 63.523 62.100 -0.213 0.000 1.156 40 T CB -0.373 68.365 68.868 -0.216 0.000 0.863 40 T HN 0.279 nan 8.240 nan 0.000 0.430 41 D N 0.721 121.243 120.400 0.204 0.000 2.182 41 D HA -0.054 4.586 4.640 0.000 0.000 0.201 41 D C 1.933 178.516 176.300 0.472 0.000 0.986 41 D CA 0.740 54.977 54.000 0.394 0.000 0.847 41 D CB -0.174 40.872 40.800 0.410 0.000 0.942 41 D HN 0.207 nan 8.370 nan 0.000 0.467 42 L N 0.580 121.952 121.223 0.249 0.000 2.217 42 L HA -0.091 4.249 4.340 0.000 0.000 0.211 42 L C 2.147 179.233 176.870 0.359 0.000 1.107 42 L CA 1.217 56.262 54.840 0.342 0.000 0.783 42 L CB -0.465 41.655 42.059 0.102 0.000 0.919 42 L HN 0.074 nan 8.230 nan 0.000 0.442 43 H N -0.759 118.473 119.070 0.270 0.000 2.326 43 H HA -0.002 4.554 4.556 0.000 0.000 0.301 43 H C 2.331 177.918 175.328 0.430 0.000 1.081 43 H CA 1.678 57.892 56.048 0.277 0.000 1.334 43 H CB -0.170 29.683 29.762 0.152 0.000 1.385 43 H HN 0.248 nan 8.280 nan 0.000 0.504 44 I N -0.565 120.383 120.570 0.630 0.000 2.163 44 I HA -0.318 3.852 4.170 0.000 0.000 0.243 44 I C 2.572 179.068 176.117 0.631 0.000 1.085 44 I CA 1.372 63.061 61.300 0.649 0.000 1.347 44 I CB -0.405 37.939 38.000 0.574 0.000 1.044 44 I HN 0.246 nan 8.210 nan 0.000 0.408 45 W N 2.358 123.861 121.300 0.338 0.000 2.335 45 W HA -0.302 4.359 4.660 0.001 0.000 0.311 45 W C 2.717 179.367 176.519 0.218 0.000 1.213 45 W CA 2.963 60.415 57.345 0.177 0.000 1.274 45 W CB -0.433 29.106 29.460 0.132 0.000 1.148 45 W HN 0.011 nan 8.180 nan 0.000 0.498 46 K N -0.539 120.081 120.400 0.367 0.000 2.432 46 K HA -0.114 4.206 4.320 0.000 0.000 0.196 46 K C 0.811 177.580 176.600 0.282 0.000 1.038 46 K CA 0.711 57.090 56.287 0.153 0.000 0.986 46 K CB -1.604 31.022 32.500 0.210 0.000 0.782 46 K HN 0.513 nan 8.250 nan 0.000 0.485 47 W N 2.303 123.680 121.300 0.128 0.000 6.111 47 W HA -0.270 4.391 4.660 0.000 0.000 0.409 47 W C -1.060 175.520 176.519 0.101 0.000 1.586 47 W CA 0.504 57.914 57.345 0.109 0.000 1.027 47 W CB -1.421 28.059 29.460 0.034 0.000 2.784 47 W HN 0.685 nan 8.180 nan 0.000 1.485 48 D N 0.039 120.466 120.400 0.046 0.000 2.478 48 D HA 0.551 5.192 4.640 0.000 0.000 0.274 48 D C 1.390 177.570 176.300 -0.199 0.000 1.234 48 D CA 0.280 54.261 54.000 -0.032 0.000 1.069 48 D CB -0.227 40.636 40.800 0.105 0.000 1.113 48 D HN -0.045 nan 8.370 nan 0.000 0.571 49 A N -0.630 122.112 122.820 -0.130 0.000 1.884 49 A HA -0.201 4.119 4.320 0.000 0.000 0.219 49 A C 2.025 179.480 177.584 -0.215 0.000 1.197 49 A CA 2.229 54.164 52.037 -0.171 0.000 0.637 49 A CB -1.763 17.182 19.000 -0.092 0.000 0.827 49 A HN 0.775 nan 8.150 nan 0.000 0.450 50 W N 0.369 121.489 121.300 -0.300 0.000 2.315 50 W HA -0.229 4.431 4.660 0.000 0.000 0.323 50 W C 2.597 178.948 176.519 -0.281 0.000 1.233 50 W CA 2.960 60.114 57.345 -0.319 0.000 1.267 50 W CB -0.509 28.624 29.460 -0.545 0.000 1.160 50 W HN 0.398 nan 8.180 nan 0.000 0.474 51 A N 0.582 123.384 122.820 -0.030 0.000 1.917 51 A HA -0.255 4.065 4.320 0.000 0.000 0.219 51 A C 2.019 179.165 177.584 -0.731 0.000 1.182 51 A CA 2.124 54.037 52.037 -0.207 0.000 0.633 51 A CB -0.919 18.121 19.000 0.067 0.000 0.819 51 A HN 0.461 nan 8.150 nan 0.000 0.448 52 R N -1.215 118.737 120.500 -0.914 0.000 2.120 52 R HA -0.115 4.225 4.340 0.000 0.000 0.234 52 R C 2.145 178.152 176.300 -0.488 0.000 1.123 52 R CA 1.123 56.690 56.100 -0.888 0.000 0.975 52 R CB -0.452 29.416 30.300 -0.720 0.000 0.866 52 R HN 0.540 nan 8.270 nan 0.000 0.446 53 G N -0.214 108.295 108.800 -0.485 0.000 2.880 53 G HA2 -0.141 3.819 3.960 0.000 0.000 0.209 53 G HA3 -0.141 3.819 3.960 0.000 0.000 0.209 53 G C 1.473 176.118 174.900 -0.425 0.000 1.157 53 G CA -0.086 44.782 45.100 -0.386 0.000 0.779 53 G HN 0.112 nan 8.290 nan 0.000 0.539 54 R N -0.496 119.653 120.500 -0.585 0.000 2.225 54 R HA 0.276 4.616 4.340 0.000 0.000 0.194 54 R C 0.736 176.881 176.300 -0.259 0.000 0.949 54 R CA -0.092 55.691 56.100 -0.528 0.000 1.088 54 R CB -0.143 29.555 30.300 -1.003 0.000 1.106 54 R HN 0.083 nan 8.270 nan 0.000 0.566 55 I N 2.555 123.027 120.570 -0.163 0.000 2.638 55 I HA 0.273 4.443 4.170 0.000 0.000 0.286 55 I C -0.181 176.037 176.117 0.168 0.000 1.088 55 I CA -0.143 61.221 61.300 0.106 0.000 1.397 55 I CB 0.959 39.188 38.000 0.383 0.000 1.414 55 I HN 0.153 nan 8.210 nan 0.000 0.566 56 R N 5.102 125.687 120.500 0.142 0.000 2.607 56 R HA 0.379 4.719 4.340 0.000 0.000 0.278 56 R C -2.539 173.813 176.300 0.087 0.000 1.637 56 R CA -1.769 54.397 56.100 0.110 0.000 1.325 56 R CB 0.935 31.268 30.300 0.055 0.000 1.211 56 R HN 0.319 nan 8.270 nan 0.000 0.565 57 P HA 0.065 nan 4.420 nan 0.000 0.267 57 P C -2.078 175.227 177.300 0.008 0.000 1.200 57 P CA -0.632 62.474 63.100 0.011 0.000 0.772 57 P CB 0.176 31.833 31.700 -0.072 0.000 0.855 58 P HA 0.314 nan 4.420 nan 0.000 0.279 58 P C -1.433 175.882 177.300 0.025 0.000 1.239 58 P CA -0.185 62.915 63.100 0.000 0.000 0.789 58 P CB 0.763 32.460 31.700 -0.004 0.000 0.933 59 L N 3.272 124.515 121.223 0.033 0.000 2.505 59 L HA 0.331 4.671 4.340 0.000 0.000 0.266 59 L C -1.285 175.624 176.870 0.065 0.000 0.954 59 L CA -0.764 54.113 54.840 0.061 0.000 0.852 59 L CB 2.176 44.294 42.059 0.099 0.000 1.282 59 L HN 0.071 nan 8.230 nan 0.000 0.403 60 V N 4.315 124.264 119.914 0.059 0.000 2.408 60 V HA 0.448 4.568 4.120 0.000 0.000 0.267 60 V C 0.858 177.000 176.094 0.081 0.000 1.047 60 V CA 0.202 62.541 62.300 0.064 0.000 0.937 60 V CB 1.080 32.925 31.823 0.036 0.000 0.999 60 V HN 0.961 nan 8.190 nan 0.000 0.472 61 T N 1.658 116.302 114.554 0.151 0.000 2.793 61 T HA 0.697 5.047 4.350 0.000 0.000 0.299 61 T C 0.452 175.011 174.700 -0.234 0.000 1.038 61 T CA -0.019 62.160 62.100 0.131 0.000 0.948 61 T CB 1.306 70.378 68.868 0.339 0.000 1.231 61 T HN 1.876 nan 8.240 nan 0.000 0.538 62 G N 1.185 109.614 108.800 -0.618 0.000 3.380 62 G HA2 0.065 4.025 3.960 0.000 0.000 0.685 62 G HA3 0.065 4.025 3.960 0.000 0.000 0.685 62 G C -0.098 174.616 174.900 -0.310 0.000 1.136 62 G CA -0.029 44.222 45.100 -1.415 0.000 1.011 62 G HN 1.428 nan 8.290 nan 0.000 0.471 63 H N 0.172 119.169 119.070 -0.123 0.000 3.058 63 H HA 0.288 4.844 4.556 0.000 0.000 0.266 63 H C 0.008 175.434 175.328 0.164 0.000 1.135 63 H CA 0.392 56.547 56.048 0.178 0.000 1.174 63 H CB 1.008 30.842 29.762 0.120 0.000 1.581 63 H HN 0.554 nan 8.280 nan 0.000 0.553 64 E N 1.710 121.761 120.200 -0.249 0.000 2.121 64 E HA 0.409 4.759 4.350 0.000 0.000 0.255 64 E C -1.268 175.398 176.600 0.111 0.000 0.906 64 E CA -0.662 55.646 56.400 -0.154 0.000 0.745 64 E CB 1.122 30.682 29.700 -0.232 0.000 1.155 64 E HN 0.335 nan 8.360 nan 0.000 0.424 65 F N -0.606 119.348 119.950 0.007 0.000 2.773 65 F HA 0.669 5.196 4.527 0.000 0.000 0.314 65 F C -0.911 174.953 175.800 0.106 0.000 1.160 65 F CA -1.074 56.952 58.000 0.044 0.000 0.920 65 F CB 1.075 40.079 39.000 0.006 0.000 1.323 65 F HN 0.140 nan 8.300 nan 0.000 0.457 66 S N -0.195 115.686 115.700 0.302 0.000 2.618 66 S HA 1.032 5.502 4.470 0.000 0.000 0.277 66 S C -0.721 174.002 174.600 0.206 0.000 1.138 66 S CA -0.274 58.086 58.200 0.266 0.000 0.844 66 S CB 1.610 65.017 63.200 0.346 0.000 1.127 66 S HN 2.018 nan 8.310 nan 0.000 0.474 67 G N -0.304 108.582 108.800 0.144 0.000 2.510 67 G HA2 0.547 4.507 3.960 0.000 0.000 0.277 67 G HA3 0.547 4.507 3.960 0.000 0.000 0.277 67 G C -1.969 172.889 174.900 -0.070 0.000 1.223 67 G CA -0.191 44.804 45.100 -0.174 0.000 0.887 67 G HN 1.184 nan 8.290 nan 0.000 0.485 68 V N 0.300 120.139 119.914 -0.126 0.000 2.680 68 V HA 0.520 4.640 4.120 0.000 0.000 0.309 68 V C 0.129 176.257 176.094 0.057 0.000 1.052 68 V CA -0.735 61.559 62.300 -0.009 0.000 0.908 68 V CB 1.781 33.565 31.823 -0.064 0.000 1.001 68 V HN 0.618 nan 8.190 nan 0.000 0.431 69 V N 3.527 123.500 119.914 0.097 0.000 2.421 69 V HA 0.070 4.190 4.120 0.000 0.000 0.271 69 V C 1.199 177.347 176.094 0.090 0.000 1.031 69 V CA 0.475 62.830 62.300 0.093 0.000 1.032 69 V CB 0.670 32.540 31.823 0.079 0.000 1.009 69 V HN 1.089 nan 8.190 nan 0.000 0.477 70 E N 4.005 124.269 120.200 0.108 0.000 2.340 70 E HA 0.403 4.753 4.350 0.000 0.000 0.194 70 E C 0.548 177.192 176.600 0.073 0.000 0.996 70 E CA 0.790 57.257 56.400 0.111 0.000 0.869 70 E CB 0.513 30.333 29.700 0.200 0.000 0.835 70 E HN 0.855 nan 8.360 nan 0.000 0.493 71 A N -0.058 122.802 122.820 0.066 0.000 2.605 71 A HA 0.533 4.853 4.320 0.000 0.000 0.294 71 A C -1.174 176.433 177.584 0.039 0.000 1.062 71 A CA -0.390 51.670 52.037 0.038 0.000 0.682 71 A CB 1.360 20.370 19.000 0.017 0.000 1.278 71 A HN 0.297 nan 8.150 nan 0.000 0.410 72 V N -0.613 119.317 119.914 0.026 0.000 3.001 72 V HA 1.014 5.134 4.120 0.000 0.000 0.314 72 V C 0.453 176.558 176.094 0.018 0.000 1.099 72 V CA -0.045 62.270 62.300 0.025 0.000 0.989 72 V CB 1.462 33.296 31.823 0.018 0.000 1.040 72 V HN 1.868 nan 8.190 nan 0.000 0.434 73 G N 1.142 109.954 108.800 0.019 0.000 2.562 73 G HA2 0.612 4.572 3.960 0.000 0.000 0.275 73 G HA3 0.612 4.572 3.960 0.000 0.000 0.275 73 G C -2.583 172.323 174.900 0.010 0.000 1.196 73 G CA -1.578 43.531 45.100 0.015 0.000 0.908 73 G HN 0.806 nan 8.290 nan 0.000 0.524 74 P HA 0.077 nan 4.420 nan 0.000 0.261 74 P C 0.932 178.235 177.300 0.005 0.000 1.183 74 P CA 1.429 64.532 63.100 0.005 0.000 0.761 74 P CB 0.785 32.488 31.700 0.005 0.000 0.785 75 G N 1.933 110.734 108.800 0.001 0.000 2.179 75 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 75 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 75 G C 0.080 174.978 174.900 -0.003 0.000 0.977 75 G CA -0.048 45.051 45.100 -0.001 0.000 0.641 75 G HN 0.537 nan 8.290 nan 0.000 0.533 76 V N 2.672 122.585 119.914 -0.001 0.000 2.403 76 V HA 0.208 4.328 4.120 0.000 0.000 0.265 76 V C 1.847 177.934 176.094 -0.012 0.000 1.034 76 V CA 0.002 62.300 62.300 -0.003 0.000 1.036 76 V CB 1.033 32.859 31.823 0.004 0.000 1.032 76 V HN 0.334 nan 8.190 nan 0.000 0.478 77 R N 4.153 124.641 120.500 -0.020 0.000 2.119 77 R HA 0.072 4.413 4.340 0.000 0.000 0.222 77 R C 0.766 177.043 176.300 -0.038 0.000 1.088 77 R CA 0.712 56.795 56.100 -0.028 0.000 0.984 77 R CB -0.027 30.253 30.300 -0.033 0.000 0.884 77 R HN 0.823 nan 8.270 nan 0.000 0.447 78 R N 0.034 120.508 120.500 -0.044 0.000 2.629 78 R HA 0.403 4.744 4.340 0.000 0.000 0.266 78 R C -2.902 173.362 176.300 -0.060 0.000 1.051 78 R CA -1.514 54.548 56.100 -0.062 0.000 0.895 78 R CB 1.569 31.814 30.300 -0.093 0.000 1.246 78 R HN -0.226 nan 8.270 nan 0.000 0.459 79 P HA 0.035 nan 4.420 nan 0.000 0.296 79 P C -0.997 176.284 177.300 -0.030 0.000 1.295 79 P CA -0.151 62.912 63.100 -0.062 0.000 0.754 79 P CB 0.586 32.255 31.700 -0.052 0.000 1.311 80 Q N -1.311 118.478 119.800 -0.018 0.000 2.413 80 Q HA 0.421 4.762 4.340 0.000 0.000 0.276 80 Q C -0.811 175.203 176.000 0.023 0.000 1.099 80 Q CA -1.321 54.480 55.803 -0.002 0.000 0.814 80 Q CB 2.042 30.772 28.738 -0.014 0.000 1.379 80 Q HN 0.074 nan 8.270 nan 0.000 0.436 81 V N 1.516 121.446 119.914 0.027 0.000 2.644 81 V HA 0.042 4.162 4.120 0.000 0.000 0.305 81 V C 1.332 177.460 176.094 0.057 0.000 1.053 81 V CA 2.205 64.531 62.300 0.044 0.000 1.186 81 V CB -0.027 31.817 31.823 0.035 0.000 0.895 81 V HN 1.159 nan 8.190 nan 0.000 0.490 82 G N 3.651 112.502 108.800 0.085 0.000 2.258 82 G HA2 -0.193 3.767 3.960 0.000 0.000 0.233 82 G HA3 -0.193 3.767 3.960 0.000 0.000 0.233 82 G C -0.002 175.011 174.900 0.187 0.000 1.006 82 G CA 0.039 45.212 45.100 0.121 0.000 0.620 82 G HN 0.674 nan 8.290 nan 0.000 0.511 83 D N 1.275 121.759 120.400 0.139 0.000 2.423 83 D HA 0.437 5.077 4.640 0.000 0.000 0.238 83 D C 0.337 176.821 176.300 0.307 0.000 1.142 83 D CA 0.301 54.397 54.000 0.160 0.000 0.884 83 D CB 0.332 41.169 40.800 0.062 0.000 1.199 83 D HN 0.351 nan 8.370 nan 0.000 0.438 84 H N -0.399 118.731 119.070 0.099 0.000 2.527 84 H HA 0.480 5.036 4.556 0.000 0.000 0.321 84 H C -0.015 175.409 175.328 0.160 0.000 1.087 84 H CA -0.640 55.531 56.048 0.205 0.000 1.337 84 H CB 0.842 30.648 29.762 0.073 0.000 1.440 84 H HN 0.070 nan 8.280 nan 0.000 0.490 85 V N 0.254 120.353 119.914 0.308 0.000 3.114 85 V HA 0.725 4.845 4.120 0.000 0.000 0.308 85 V C -0.091 176.149 176.094 0.243 0.000 1.168 85 V CA -0.807 61.630 62.300 0.228 0.000 1.015 85 V CB 2.416 34.321 31.823 0.136 0.000 1.050 85 V HN 0.637 nan 8.190 nan 0.000 0.433 86 S N 2.403 118.247 115.700 0.241 0.000 2.621 86 S HA 0.890 5.360 4.470 0.000 0.000 0.302 86 S C -1.058 173.572 174.600 0.051 0.000 1.093 86 S CA -0.648 57.680 58.200 0.214 0.000 1.017 86 S CB 1.356 64.814 63.200 0.430 0.000 1.077 86 S HN 0.683 nan 8.310 nan 0.000 0.517 87 L N 2.447 123.628 121.223 -0.069 0.000 2.365 87 L HA 0.548 4.888 4.340 0.000 0.000 0.273 87 L C -0.052 176.837 176.870 0.032 0.000 1.000 87 L CA -0.703 54.051 54.840 -0.143 0.000 0.819 87 L CB 1.512 43.328 42.059 -0.406 0.000 1.284 87 L HN 0.646 nan 8.230 nan 0.000 0.418 88 E N 0.752 120.991 120.200 0.064 0.000 2.259 88 E HA 0.169 4.519 4.350 0.000 0.000 0.281 88 E C 0.864 177.577 176.600 0.188 0.000 1.037 88 E CA -0.018 56.526 56.400 0.240 0.000 0.854 88 E CB 1.216 30.998 29.700 0.137 0.000 1.051 88 E HN 0.554 nan 8.360 nan 0.000 0.409 89 S N 3.695 119.537 115.700 0.237 0.000 2.428 89 S HA -0.064 4.406 4.470 0.000 0.000 0.230 89 S C 0.449 175.263 174.600 0.357 0.000 1.014 89 S CA 0.398 58.776 58.200 0.295 0.000 0.957 89 S CB -0.550 62.870 63.200 0.367 0.000 0.784 89 S HN 0.666 nan 8.310 nan 0.000 0.499 90 H N 0.809 119.948 119.070 0.115 0.000 2.690 90 H HA 0.393 4.949 4.556 0.000 0.000 0.314 90 H C -0.696 174.667 175.328 0.058 0.000 1.069 90 H CA -0.514 55.581 56.048 0.079 0.000 1.436 90 H CB 0.626 30.429 29.762 0.069 0.000 1.462 90 H HN 0.264 nan 8.280 nan 0.000 0.511 91 I N 5.017 125.673 120.570 0.143 0.000 2.328 91 I HA 0.083 4.253 4.170 0.000 0.000 0.287 91 I C 0.266 176.405 176.117 0.036 0.000 1.012 91 I CA -0.783 60.572 61.300 0.091 0.000 1.195 91 I CB 1.187 39.240 38.000 0.089 0.000 1.350 91 I HN 0.330 nan 8.210 nan 0.000 0.464 92 V N 3.640 123.541 119.914 -0.021 0.000 2.743 92 V HA 0.219 4.340 4.120 0.000 0.000 0.301 92 V C 1.055 177.034 176.094 -0.191 0.000 1.057 92 V CA -0.537 61.700 62.300 -0.105 0.000 1.006 92 V CB 1.368 33.111 31.823 -0.133 0.000 1.024 92 V HN 1.035 nan 8.190 nan 0.000 0.473 93 C N 1.757 120.986 119.300 -0.119 0.000 2.485 93 C HA 0.169 4.629 4.460 0.000 0.000 0.277 93 C C 1.503 176.524 174.990 0.051 0.000 1.376 93 C CA 0.870 59.870 59.018 -0.030 0.000 1.759 93 C CB -1.705 26.041 27.740 0.010 0.000 1.970 93 C HN 1.075 nan 8.230 nan 0.000 0.509 94 H N 0.092 119.247 119.070 0.141 0.000 3.211 94 H HA -0.203 4.353 4.556 0.000 0.000 0.240 94 H C 0.779 176.166 175.328 0.098 0.000 1.148 94 H CA 1.420 57.561 56.048 0.156 0.000 1.160 94 H CB -1.831 28.008 29.762 0.128 0.000 1.232 94 H HN 0.871 nan 8.280 nan 0.000 0.321 95 A N -0.153 122.750 122.820 0.139 0.000 2.676 95 A HA 0.500 4.820 4.320 0.000 0.000 0.258 95 A C 0.726 178.337 177.584 0.045 0.000 0.898 95 A CA 0.340 52.431 52.037 0.090 0.000 1.087 95 A CB -0.096 18.953 19.000 0.082 0.000 1.214 95 A HN 0.564 nan 8.150 nan 0.000 0.474 96 C N -3.840 115.477 119.300 0.029 0.000 3.213 96 C HA 0.822 5.283 4.460 0.000 0.000 0.319 96 C C -2.173 172.806 174.990 -0.018 0.000 1.386 96 C CA -1.510 57.508 59.018 -0.001 0.000 1.494 96 C CB 1.007 28.737 27.740 -0.016 0.000 1.905 96 C HN 0.129 nan 8.230 nan 0.000 0.456 97 P HA 0.063 nan 4.420 nan 0.000 0.217 97 P C 1.679 178.930 177.300 -0.082 0.000 1.151 97 P CA 2.590 65.663 63.100 -0.044 0.000 0.828 97 P CB -0.041 31.637 31.700 -0.037 0.000 0.788 98 A N -0.907 121.851 122.820 -0.104 0.000 1.877 98 A HA -0.230 4.090 4.320 0.000 0.000 0.216 98 A C 2.366 179.791 177.584 -0.265 0.000 1.186 98 A CA 1.753 53.690 52.037 -0.167 0.000 0.620 98 A CB -1.736 17.163 19.000 -0.169 0.000 0.822 98 A HN 0.206 nan 8.150 nan 0.000 0.443 99 C N -1.424 117.743 119.300 -0.222 0.000 2.425 99 C HA -0.039 4.421 4.460 0.000 0.000 0.277 99 C C 2.808 177.639 174.990 -0.266 0.000 1.280 99 C CA 1.317 60.144 59.018 -0.318 0.000 1.744 99 C CB -1.300 26.453 27.740 0.022 0.000 1.989 99 C HN 0.736 nan 8.230 nan 0.000 0.491 100 R N 0.906 121.339 120.500 -0.111 0.000 2.081 100 R HA -0.114 4.226 4.340 0.000 0.000 0.235 100 R C 1.893 178.142 176.300 -0.084 0.000 1.131 100 R CA 2.075 58.148 56.100 -0.046 0.000 0.960 100 R CB -0.641 29.648 30.300 -0.019 0.000 0.856 100 R HN 0.446 nan 8.270 nan 0.000 0.436 101 T N -1.111 113.363 114.554 -0.134 0.000 3.035 101 T HA 0.120 4.470 4.350 0.000 0.000 0.268 101 T C 1.136 175.742 174.700 -0.157 0.000 1.109 101 T CA 1.093 63.126 62.100 -0.113 0.000 1.119 101 T CB 0.102 68.910 68.868 -0.101 0.000 0.900 101 T HN 0.619 nan 8.240 nan 0.000 0.503 102 G N 1.832 110.411 108.800 -0.369 0.000 2.176 102 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 102 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 102 G C 0.314 174.950 174.900 -0.439 0.000 0.986 102 G CA -0.306 44.530 45.100 -0.439 0.000 0.643 102 G HN 0.453 nan 8.290 nan 0.000 0.522 103 N N 0.818 119.287 118.700 -0.386 0.000 3.091 103 N HA 0.289 5.029 4.740 0.000 0.000 0.301 103 N C 1.180 176.486 175.510 -0.340 0.000 1.325 103 N CA -0.138 52.778 53.050 -0.222 0.000 1.143 103 N CB -0.342 38.005 38.487 -0.234 0.000 1.450 103 N HN 0.526 nan 8.380 nan 0.000 0.542 104 Y N 0.465 120.767 120.300 0.003 0.000 2.241 104 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 104 Y C 2.533 178.421 175.900 -0.019 0.000 1.166 104 Y CA 1.191 59.265 58.100 -0.044 0.000 1.203 104 Y CB -0.318 38.098 38.460 -0.073 0.000 0.977 104 Y HN 0.495 nan 8.280 nan 0.000 0.529 105 H N -0.577 118.567 119.070 0.122 0.000 2.543 105 H HA -0.013 4.544 4.556 0.000 0.000 0.286 105 H C 1.043 176.477 175.328 0.178 0.000 1.037 105 H CA 1.545 57.676 56.048 0.139 0.000 1.250 105 H CB -0.820 29.003 29.762 0.102 0.000 1.373 105 H HN 0.385 nan 8.280 nan 0.000 0.580 106 V N -1.637 118.101 119.914 -0.292 0.000 3.017 106 V HA 0.227 4.348 4.120 0.000 0.000 0.354 106 V C 0.785 176.803 176.094 -0.127 0.000 1.389 106 V CA -0.926 61.264 62.300 -0.184 0.000 1.163 106 V CB -1.113 30.552 31.823 -0.264 0.000 1.178 106 V HN 0.385 nan 8.190 nan 0.000 0.547 107 C N 2.037 121.291 119.300 -0.077 0.000 2.465 107 C HA 0.105 4.565 4.460 0.000 0.000 0.402 107 C C 2.114 177.072 174.990 -0.053 0.000 1.448 107 C CA 0.017 59.000 59.018 -0.058 0.000 1.589 107 C CB -0.460 27.273 27.740 -0.012 0.000 2.535 107 C HN 0.687 nan 8.230 nan 0.000 0.600 108 L N 5.062 126.253 121.223 -0.052 0.000 2.187 108 L HA -0.058 4.282 4.340 0.000 0.000 0.213 108 L C 1.685 178.533 176.870 -0.036 0.000 1.100 108 L CA 1.738 56.552 54.840 -0.043 0.000 0.765 108 L CB -0.908 41.129 42.059 -0.037 0.000 0.904 108 L HN 0.777 nan 8.230 nan 0.000 0.437 109 N N -0.689 117.993 118.700 -0.030 0.000 2.275 109 N HA 0.033 4.774 4.740 0.000 0.000 0.236 109 N C 0.107 175.599 175.510 -0.030 0.000 1.154 109 N CA 0.021 53.056 53.050 -0.025 0.000 0.866 109 N CB 0.411 38.891 38.487 -0.011 0.000 1.093 109 N HN 0.110 nan 8.380 nan 0.000 0.515 110 T N 2.292 116.818 114.554 -0.046 0.000 2.891 110 T HA -0.049 4.301 4.350 0.000 0.000 0.296 110 T C 0.386 175.042 174.700 -0.073 0.000 1.025 110 T CA 0.638 62.697 62.100 -0.070 0.000 1.149 110 T CB 0.471 69.257 68.868 -0.136 0.000 1.007 110 T HN 0.044 nan 8.240 nan 0.000 0.528 111 Q N 2.491 122.262 119.800 -0.048 0.000 2.353 111 Q HA 0.531 4.871 4.340 0.000 0.000 0.268 111 Q C -0.418 175.574 176.000 -0.013 0.000 1.045 111 Q CA -0.493 55.299 55.803 -0.019 0.000 0.811 111 Q CB 2.483 31.231 28.738 0.017 0.000 1.305 111 Q HN 0.620 nan 8.270 nan 0.000 0.447 112 I N 2.839 123.408 120.570 -0.001 0.000 2.389 112 I HA 0.276 4.446 4.170 0.000 0.000 0.288 112 I C 0.083 176.268 176.117 0.113 0.000 0.999 112 I CA -0.821 60.506 61.300 0.044 0.000 1.129 112 I CB 1.389 39.383 38.000 -0.010 0.000 1.288 112 I HN 0.349 nan 8.210 nan 0.000 0.444 113 L N 5.920 127.247 121.223 0.173 0.000 2.525 113 L HA 0.089 4.429 4.340 0.000 0.000 0.278 113 L C 1.441 178.438 176.870 0.211 0.000 1.218 113 L CA 0.866 55.831 54.840 0.209 0.000 0.878 113 L CB 0.115 42.357 42.059 0.305 0.000 1.127 113 L HN 1.020 nan 8.230 nan 0.000 0.492 114 G N 2.228 111.119 108.800 0.153 0.000 2.184 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 114 G C 0.461 175.456 174.900 0.158 0.000 0.975 114 G CA 0.365 45.541 45.100 0.127 0.000 0.642 114 G HN 0.493 nan 8.290 nan 0.000 0.536 115 V N -0.866 119.136 119.914 0.147 0.000 3.177 115 V HA 0.175 4.296 4.120 0.000 0.000 0.219 115 V C 1.782 177.950 176.094 0.123 0.000 1.344 115 V CA 1.409 63.811 62.300 0.171 0.000 1.324 115 V CB 0.241 32.172 31.823 0.180 0.000 1.165 115 V HN 0.178 nan 8.190 nan 0.000 0.510 116 D N 0.815 121.267 120.400 0.088 0.000 2.355 116 D HA 0.129 4.769 4.640 0.000 0.000 0.206 116 D C 0.941 177.278 176.300 0.062 0.000 1.010 116 D CA 0.340 54.375 54.000 0.058 0.000 0.875 116 D CB 0.771 41.591 40.800 0.034 0.000 0.966 116 D HN 0.516 nan 8.370 nan 0.000 0.512 117 R N 0.179 120.724 120.500 0.075 0.000 2.817 117 R HA 0.348 4.688 4.340 0.000 0.000 0.268 117 R C -1.369 174.976 176.300 0.075 0.000 1.027 117 R CA -0.728 55.413 56.100 0.070 0.000 0.928 117 R CB 0.871 31.212 30.300 0.068 0.000 1.228 117 R HN -0.399 nan 8.270 nan 0.000 0.469 118 D N 0.606 121.042 120.400 0.060 0.000 2.531 118 D HA 0.186 4.826 4.640 0.000 0.000 0.239 118 D C 0.347 176.668 176.300 0.033 0.000 1.144 118 D CA 0.980 55.007 54.000 0.045 0.000 0.869 118 D CB 1.134 41.953 40.800 0.033 0.000 1.160 118 D HN 0.655 nan 8.370 nan 0.000 0.484 119 G N 0.789 109.584 108.800 -0.008 0.000 2.782 119 G HA2 0.459 4.420 3.960 0.000 0.000 0.201 119 G HA3 0.459 4.420 3.960 0.000 0.000 0.201 119 G C 0.981 175.667 174.900 -0.357 0.000 1.374 119 G CA -0.220 44.828 45.100 -0.086 0.000 1.039 119 G HN 0.449 nan 8.290 nan 0.000 0.576 120 G N -1.064 107.281 108.800 -0.759 0.000 2.985 120 G HA2 0.124 4.085 3.960 0.000 0.000 0.209 120 G HA3 0.124 4.085 3.960 0.000 0.000 0.209 120 G C 0.351 174.972 174.900 -0.464 0.000 1.165 120 G CA -0.432 43.936 45.100 -1.220 0.000 0.776 120 G HN 0.352 nan 8.290 nan 0.000 0.541 121 F N 1.802 121.620 119.950 -0.220 0.000 2.666 121 F HA 0.516 5.043 4.527 0.000 0.000 0.362 121 F C 0.925 176.654 175.800 -0.118 0.000 1.190 121 F CA -0.463 57.468 58.000 -0.116 0.000 1.328 121 F CB 0.095 39.074 39.000 -0.035 0.000 1.682 121 F HN 0.190 nan 8.300 nan 0.000 0.623 122 A N 0.300 123.122 122.820 0.003 0.000 2.586 122 A HA 0.341 4.661 4.320 0.000 0.000 0.290 122 A C 0.455 177.974 177.584 -0.107 0.000 1.086 122 A CA -0.744 51.275 52.037 -0.031 0.000 0.665 122 A CB 1.014 19.999 19.000 -0.025 0.000 1.279 122 A HN 0.378 nan 8.150 nan 0.000 0.423 123 E N -0.843 119.298 120.200 -0.098 0.000 2.152 123 E HA -0.032 4.318 4.350 0.000 0.000 0.192 123 E C -0.745 175.508 176.600 -0.579 0.000 0.983 123 E CA 1.392 57.626 56.400 -0.277 0.000 0.818 123 E CB 0.005 29.608 29.700 -0.162 0.000 0.758 123 E HN 0.532 nan 8.360 nan 0.000 0.467 124 Y N -1.185 119.080 120.300 -0.058 0.000 2.512 124 Y HA 0.494 5.045 4.550 0.000 0.000 0.348 124 Y C -0.565 175.294 175.900 -0.068 0.000 0.990 124 Y CA -0.980 57.089 58.100 -0.052 0.000 1.033 124 Y CB 2.275 40.718 38.460 -0.028 0.000 1.259 124 Y HN -0.309 nan 8.280 nan 0.000 0.461 125 V N 2.824 122.805 119.914 0.111 0.000 2.891 125 V HA 0.627 4.747 4.120 0.000 0.000 0.304 125 V C -1.937 174.223 176.094 0.109 0.000 1.171 125 V CA -0.651 61.677 62.300 0.047 0.000 0.943 125 V CB 2.088 33.844 31.823 -0.112 0.000 1.037 125 V HN 0.532 nan 8.190 nan 0.000 0.427 126 V N 6.918 126.890 119.914 0.098 0.000 2.394 126 V HA 0.725 4.845 4.120 0.000 0.000 0.282 126 V C 0.004 176.171 176.094 0.122 0.000 1.031 126 V CA 0.178 62.540 62.300 0.103 0.000 0.881 126 V CB 1.601 33.469 31.823 0.074 0.000 0.982 126 V HN 1.051 nan 8.190 nan 0.000 0.451 127 V N 3.669 123.665 119.914 0.136 0.000 3.102 127 V HA 0.764 4.884 4.120 0.000 0.000 0.312 127 V C -2.951 173.213 176.094 0.117 0.000 1.135 127 V CA -3.032 59.357 62.300 0.149 0.000 1.022 127 V CB 2.184 34.128 31.823 0.202 0.000 1.056 127 V HN 0.626 nan 8.190 nan 0.000 0.436 128 P HA 0.301 nan 4.420 nan 0.000 0.268 128 P C 0.723 178.077 177.300 0.090 0.000 1.204 128 P CA 0.558 63.718 63.100 0.101 0.000 0.768 128 P CB 1.160 32.929 31.700 0.115 0.000 0.842 129 A N 4.211 127.071 122.820 0.068 0.000 1.948 129 A HA -0.240 4.080 4.320 0.000 0.000 0.220 129 A C 1.792 179.397 177.584 0.034 0.000 1.177 129 A CA 1.939 54.002 52.037 0.043 0.000 0.636 129 A CB -1.112 17.902 19.000 0.023 0.000 0.815 129 A HN 0.726 nan 8.150 nan 0.000 0.449 130 E N -0.606 119.634 120.200 0.067 0.000 2.478 130 E HA -0.125 4.225 4.350 0.000 0.000 0.198 130 E C 0.990 177.690 176.600 0.167 0.000 1.046 130 E CA 1.166 57.623 56.400 0.094 0.000 0.870 130 E CB -0.383 29.410 29.700 0.155 0.000 0.818 130 E HN 0.581 nan 8.360 nan 0.000 0.527 131 N N 0.641 119.428 118.700 0.145 0.000 2.353 131 N HA 0.134 4.874 4.740 0.000 0.000 0.185 131 N C -0.477 175.081 175.510 0.081 0.000 1.098 131 N CA 0.524 53.680 53.050 0.176 0.000 0.872 131 N CB 0.774 39.349 38.487 0.147 0.000 0.970 131 N HN 0.278 nan 8.380 nan 0.000 0.467 132 A N 0.200 123.027 122.820 0.012 0.000 2.320 132 A HA 0.210 4.531 4.320 0.000 0.000 0.287 132 A C -0.911 176.601 177.584 -0.119 0.000 1.181 132 A CA -0.494 51.524 52.037 -0.032 0.000 0.831 132 A CB 0.052 19.048 19.000 -0.007 0.000 1.102 132 A HN 0.381 nan 8.150 nan 0.000 0.513 133 W N 5.248 126.355 121.300 -0.322 0.000 2.294 133 W HA 0.469 5.129 4.660 0.000 0.000 0.314 133 W C -1.364 175.087 176.519 -0.114 0.000 1.044 133 W CA -0.550 56.581 57.345 -0.355 0.000 1.284 133 W CB 1.393 30.516 29.460 -0.561 0.000 1.231 133 W HN 0.426 nan 8.180 nan 0.000 0.419 134 V N 7.377 127.080 119.914 -0.352 0.000 2.479 134 V HA -0.005 4.115 4.120 0.000 0.000 0.281 134 V C 0.279 176.321 176.094 -0.088 0.000 1.031 134 V CA 0.355 62.550 62.300 -0.175 0.000 1.038 134 V CB 0.084 31.765 31.823 -0.236 0.000 0.981 134 V HN 0.477 nan 8.190 nan 0.000 0.478 135 N N 5.038 123.798 118.700 0.101 0.000 2.477 135 N HA 0.488 5.228 4.740 0.000 0.000 0.284 135 N C -2.776 172.655 175.510 -0.131 0.000 1.182 135 N CA -1.546 51.574 53.050 0.115 0.000 0.949 135 N CB 1.158 39.780 38.487 0.226 0.000 1.204 135 N HN 0.412 nan 8.380 nan 0.000 0.526 136 P HA 0.026 nan 4.420 nan 0.000 0.268 136 P C 0.167 177.267 177.300 -0.334 0.000 1.204 136 P CA -0.095 62.794 63.100 -0.351 0.000 0.768 136 P CB 0.626 32.052 31.700 -0.458 0.000 0.842 137 K N 2.294 122.450 120.400 -0.406 0.000 2.286 137 K HA -0.157 4.163 4.320 0.000 0.000 0.203 137 K C 1.013 177.371 176.600 -0.403 0.000 1.045 137 K CA 1.498 57.392 56.287 -0.654 0.000 0.935 137 K CB -0.441 31.729 32.500 -0.550 0.000 0.737 137 K HN 0.649 nan 8.250 nan 0.000 0.460 138 D N 0.087 120.330 120.400 -0.262 0.000 2.340 138 D HA -0.081 4.559 4.640 0.000 0.000 0.220 138 D C 0.676 176.882 176.300 -0.157 0.000 1.039 138 D CA -0.123 53.773 54.000 -0.174 0.000 0.866 138 D CB -0.105 40.618 40.800 -0.129 0.000 0.913 138 D HN 0.034 nan 8.370 nan 0.000 0.523 139 L N 2.617 123.729 121.223 -0.184 0.000 2.418 139 L HA 0.186 4.526 4.340 0.000 0.000 0.274 139 L C -2.159 174.604 176.870 -0.178 0.000 1.135 139 L CA -1.043 53.722 54.840 -0.124 0.000 0.870 139 L CB 0.875 42.893 42.059 -0.067 0.000 1.154 139 L HN -0.166 nan 8.230 nan 0.000 0.462 140 P HA -0.008 nan 4.420 nan 0.000 0.267 140 P C 0.569 177.836 177.300 -0.055 0.000 1.209 140 P CA 0.024 63.070 63.100 -0.090 0.000 0.763 140 P CB 0.441 32.134 31.700 -0.010 0.000 0.816 141 F N 1.334 121.325 119.950 0.069 0.000 2.115 141 F HA -0.247 4.280 4.527 0.000 0.000 0.300 141 F C 2.607 178.439 175.800 0.053 0.000 1.092 141 F CA 1.718 59.752 58.000 0.057 0.000 1.245 141 F CB -0.560 38.452 39.000 0.020 0.000 0.995 141 F HN 0.400 nan 8.300 nan 0.000 0.481 142 E N 0.212 120.539 120.200 0.212 0.000 2.086 142 E HA -0.231 4.119 4.350 0.000 0.000 0.200 142 E C 2.175 178.821 176.600 0.078 0.000 1.012 142 E CA 1.840 58.315 56.400 0.124 0.000 0.812 142 E CB -0.137 29.614 29.700 0.085 0.000 0.743 142 E HN 0.206 nan 8.360 nan 0.000 0.453 143 V N 0.495 120.439 119.914 0.050 0.000 2.453 143 V HA -0.171 3.949 4.120 0.000 0.000 0.247 143 V C 2.258 178.369 176.094 0.028 0.000 1.048 143 V CA 1.481 63.781 62.300 0.001 0.000 1.049 143 V CB -0.529 31.277 31.823 -0.028 0.000 0.672 143 V HN 0.386 nan 8.190 nan 0.000 0.457 144 A N 0.318 123.194 122.820 0.093 0.000 1.978 144 A HA -0.124 4.196 4.320 0.000 0.000 0.220 144 A C 2.361 180.038 177.584 0.156 0.000 1.170 144 A CA 1.953 54.086 52.037 0.159 0.000 0.636 144 A CB -0.644 18.485 19.000 0.216 0.000 0.810 144 A HN 0.573 nan 8.150 nan 0.000 0.448 145 A N 0.183 123.089 122.820 0.144 0.000 2.067 145 A HA 0.061 4.381 4.320 0.000 0.000 0.219 145 A C 1.776 179.392 177.584 0.053 0.000 1.158 145 A CA 1.263 53.371 52.037 0.120 0.000 0.661 145 A CB -0.670 18.415 19.000 0.142 0.000 0.801 145 A HN 1.033 nan 8.150 nan 0.000 0.452 146 I N -4.201 116.382 120.570 0.021 0.000 3.914 146 I HA 0.292 4.462 4.170 0.000 0.000 0.333 146 I C 0.994 177.087 176.117 -0.040 0.000 1.449 146 I CA -0.061 61.225 61.300 -0.023 0.000 1.135 146 I CB 0.092 38.063 38.000 -0.048 0.000 1.073 146 I HN 0.029 nan 8.210 nan 0.000 0.401 147 L N 0.678 121.883 121.223 -0.030 0.000 2.217 147 L HA -0.047 4.293 4.340 0.000 0.000 0.211 147 L C 2.676 179.382 176.870 -0.273 0.000 1.107 147 L CA 1.027 55.804 54.840 -0.104 0.000 0.783 147 L CB -0.423 41.613 42.059 -0.038 0.000 0.919 147 L HN 0.453 nan 8.230 nan 0.000 0.442 148 E N 1.037 121.151 120.200 -0.144 0.000 2.017 148 E HA -0.183 4.167 4.350 0.000 0.000 0.193 148 E C -0.577 175.935 176.600 -0.146 0.000 0.997 148 E CA 1.495 57.807 56.400 -0.146 0.000 0.804 148 E CB -0.835 28.885 29.700 0.034 0.000 0.757 148 E HN 0.303 nan 8.360 nan 0.000 0.448 149 P HA -0.144 nan 4.420 nan 0.000 0.218 149 P C 1.609 178.856 177.300 -0.089 0.000 1.149 149 P CA 0.907 63.971 63.100 -0.060 0.000 0.817 149 P CB -0.389 31.286 31.700 -0.041 0.000 0.785 150 F N 2.079 121.877 119.950 -0.255 0.000 2.126 150 F HA -0.048 4.479 4.527 0.000 0.000 0.299 150 F C 2.367 177.967 175.800 -0.333 0.000 1.096 150 F CA 1.920 59.749 58.000 -0.285 0.000 1.255 150 F CB -1.273 37.554 39.000 -0.289 0.000 0.997 150 F HN -0.091 nan 8.300 nan 0.000 0.479 151 G N 0.491 109.014 108.800 -0.462 0.000 2.469 151 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 151 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 151 G C 1.653 176.300 174.900 -0.422 0.000 1.150 151 G CA 1.070 45.798 45.100 -0.619 0.000 0.763 151 G HN 0.372 nan 8.290 nan 0.000 0.561 152 N N 1.246 119.780 118.700 -0.277 0.000 2.104 152 N HA -0.137 4.603 4.740 0.000 0.000 0.190 152 N C 2.554 177.979 175.510 -0.142 0.000 1.024 152 N CA 1.448 54.412 53.050 -0.144 0.000 0.853 152 N CB -0.491 37.953 38.487 -0.072 0.000 1.008 152 N HN 0.344 nan 8.380 nan 0.000 0.424 153 A N 0.994 123.661 122.820 -0.255 0.000 1.858 153 A HA -0.077 4.243 4.320 0.000 0.000 0.216 153 A C 2.597 179.949 177.584 -0.387 0.000 1.190 153 A CA 1.390 53.263 52.037 -0.273 0.000 0.617 153 A CB -0.896 17.841 19.000 -0.440 0.000 0.827 153 A HN 0.094 nan 8.150 nan 0.000 0.443 154 V N -0.194 119.343 119.914 -0.628 0.000 2.252 154 V HA -0.366 3.755 4.120 0.000 0.000 0.249 154 V C 2.448 178.316 176.094 -0.378 0.000 1.056 154 V CA 2.537 64.443 62.300 -0.657 0.000 1.022 154 V CB -1.157 30.250 31.823 -0.693 0.000 0.641 154 V HN 0.839 nan 8.190 nan 0.000 0.445 155 H N -0.141 118.712 119.070 -0.361 0.000 2.319 155 H HA -0.195 4.361 4.556 0.000 0.000 0.299 155 H C 2.446 177.638 175.328 -0.226 0.000 1.092 155 H CA 1.867 57.762 56.048 -0.256 0.000 1.302 155 H CB 0.105 29.718 29.762 -0.248 0.000 1.373 155 H HN 0.453 nan 8.280 nan 0.000 0.497 156 T N 0.170 114.643 114.554 -0.134 0.000 2.684 156 T HA -0.154 4.196 4.350 0.000 0.000 0.267 156 T C 2.193 176.769 174.700 -0.206 0.000 1.036 156 T CA 1.427 63.402 62.100 -0.209 0.000 1.148 156 T CB -0.453 68.327 68.868 -0.147 0.000 0.863 156 T HN 0.143 nan 8.240 nan 0.000 0.436 157 V N 0.106 119.874 119.914 -0.244 0.000 2.343 157 V HA -0.153 3.967 4.120 0.000 0.000 0.247 157 V C 1.865 177.811 176.094 -0.247 0.000 1.051 157 V CA 1.551 63.660 62.300 -0.317 0.000 1.036 157 V CB -0.767 30.726 31.823 -0.550 0.000 0.654 157 V HN 0.634 nan 8.190 nan 0.000 0.451 158 Y N -0.146 120.076 120.300 -0.131 0.000 2.490 158 Y HA 0.497 5.047 4.550 0.000 0.000 0.281 158 Y C 1.462 177.271 175.900 -0.152 0.000 1.174 158 Y CA -0.325 57.697 58.100 -0.130 0.000 1.295 158 Y CB -0.069 38.319 38.460 -0.119 0.000 1.062 158 Y HN 0.238 nan 8.280 nan 0.000 0.522 159 A N 0.646 123.424 122.820 -0.071 0.000 2.346 159 A HA 0.515 4.835 4.320 0.000 0.000 0.252 159 A C 1.311 178.623 177.584 -0.453 0.000 1.089 159 A CA 0.505 52.414 52.037 -0.213 0.000 0.797 159 A CB -0.573 18.252 19.000 -0.291 0.000 1.047 159 A HN 0.570 nan 8.150 nan 0.000 0.494 160 G N 0.298 108.729 108.800 -0.614 0.000 2.611 160 G HA2 -0.275 3.685 3.960 0.000 0.000 0.301 160 G HA3 -0.275 3.685 3.960 0.000 0.000 0.301 160 G C 1.190 175.974 174.900 -0.194 0.000 1.233 160 G CA 1.691 46.436 45.100 -0.592 0.000 0.993 160 G HN 2.248 nan 8.290 nan 0.000 0.553 161 S N 1.248 116.861 115.700 -0.144 0.000 2.593 161 S HA 0.464 4.934 4.470 0.000 0.000 0.217 161 S C 1.862 176.439 174.600 -0.038 0.000 0.966 161 S CA 0.952 59.122 58.200 -0.049 0.000 0.914 161 S CB -0.311 62.884 63.200 -0.008 0.000 0.776 161 S HN 2.785 nan 8.310 nan 0.000 0.523 162 G N 1.017 109.787 108.800 -0.050 0.000 2.645 162 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 162 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 162 G C 0.373 175.288 174.900 0.026 0.000 1.331 162 G CA 0.570 45.696 45.100 0.043 0.000 0.890 162 G HN 1.431 nan 8.290 nan 0.000 0.572 163 V N -4.246 115.712 119.914 0.072 0.000 3.411 163 V HA 0.571 4.692 4.120 0.000 0.000 0.287 163 V C 0.997 177.118 176.094 0.044 0.000 1.543 163 V CA 1.223 63.547 62.300 0.040 0.000 1.028 163 V CB 0.425 32.262 31.823 0.024 0.000 0.840 163 V HN 1.325 nan 8.190 nan 0.000 0.435 164 S N 2.505 118.237 115.700 0.053 0.000 2.555 164 S HA 0.445 4.915 4.470 0.000 0.000 0.293 164 S C 1.377 175.992 174.600 0.025 0.000 1.248 164 S CA 0.949 59.172 58.200 0.039 0.000 1.096 164 S CB -0.001 63.216 63.200 0.027 0.000 0.881 164 S HN 1.810 nan 8.310 nan 0.000 0.498 165 G N 3.177 111.991 108.800 0.024 0.000 2.198 165 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 165 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 165 G C -0.310 174.601 174.900 0.018 0.000 1.042 165 G CA 0.114 45.226 45.100 0.019 0.000 0.791 165 G HN 0.612 nan 8.290 nan 0.000 0.502 166 K N -0.081 120.330 120.400 0.019 0.000 2.435 166 K HA 0.630 4.951 4.320 0.000 0.000 0.251 166 K C 0.255 176.865 176.600 0.018 0.000 0.954 166 K CA -0.305 55.992 56.287 0.017 0.000 0.820 166 K CB 1.840 34.349 32.500 0.015 0.000 1.292 166 K HN 0.381 nan 8.250 nan 0.000 0.436 167 S N 0.395 116.105 115.700 0.017 0.000 2.549 167 S HA 0.404 4.874 4.470 0.000 0.000 0.279 167 S C 0.018 174.629 174.600 0.017 0.000 1.321 167 S CA -0.687 57.523 58.200 0.018 0.000 1.054 167 S CB 0.613 63.823 63.200 0.017 0.000 0.899 167 S HN 0.281 nan 8.310 nan 0.000 0.497 168 V N 3.358 123.284 119.914 0.019 0.000 2.789 168 V HA 0.607 4.727 4.120 0.000 0.000 0.311 168 V C -0.797 175.312 176.094 0.025 0.000 1.073 168 V CA -0.880 61.431 62.300 0.018 0.000 0.921 168 V CB 1.720 33.553 31.823 0.017 0.000 1.009 168 V HN 0.917 nan 8.190 nan 0.000 0.426 169 L N 5.621 126.859 121.223 0.025 0.000 2.356 169 L HA 0.707 5.047 4.340 0.000 0.000 0.277 169 L C -0.956 175.942 176.870 0.047 0.000 0.996 169 L CA 0.086 54.946 54.840 0.033 0.000 0.822 169 L CB 1.372 43.447 42.059 0.027 0.000 1.256 169 L HN 0.576 nan 8.230 nan 0.000 0.413 170 I N 4.271 124.885 120.570 0.074 0.000 2.362 170 I HA 0.377 4.547 4.170 0.000 0.000 0.289 170 I C -0.171 176.018 176.117 0.121 0.000 0.994 170 I CA -0.459 60.923 61.300 0.137 0.000 1.158 170 I CB 1.962 40.060 38.000 0.163 0.000 1.315 170 I HN 0.715 nan 8.210 nan 0.000 0.451 171 T N 2.084 116.712 114.554 0.123 0.000 2.756 171 T HA 0.738 5.089 4.350 0.000 0.000 0.290 171 T C 0.068 174.856 174.700 0.148 0.000 0.985 171 T CA -0.721 61.435 62.100 0.093 0.000 0.955 171 T CB 1.223 70.115 68.868 0.040 0.000 0.930 171 T HN 1.106 nan 8.240 nan 0.000 0.451 172 G N 1.318 110.188 108.800 0.117 0.000 3.435 172 G HA2 0.398 4.358 3.960 0.000 0.000 0.683 172 G HA3 0.398 4.358 3.960 0.000 0.000 0.683 172 G C 0.087 175.021 174.900 0.057 0.000 1.189 172 G CA -0.481 44.685 45.100 0.110 0.000 1.069 172 G HN 1.374 nan 8.290 nan 0.000 0.508 173 A N 1.748 124.579 122.820 0.018 0.000 2.507 173 A HA 0.745 5.065 4.320 0.000 0.000 0.270 173 A C 1.615 179.160 177.584 -0.064 0.000 1.318 173 A CA 1.195 53.216 52.037 -0.027 0.000 0.924 173 A CB -0.171 18.836 19.000 0.012 0.000 1.061 173 A HN 2.171 nan 8.150 nan 0.000 0.516 174 G N 0.215 108.977 108.800 -0.063 0.000 2.647 174 G HA2 0.292 4.252 3.960 0.000 0.000 0.271 174 G HA3 0.292 4.252 3.960 0.000 0.000 0.271 174 G C -1.179 173.627 174.900 -0.158 0.000 1.300 174 G CA -0.589 44.462 45.100 -0.081 0.000 0.997 174 G HN 0.138 nan 8.290 nan 0.000 0.533 175 P HA -0.110 nan 4.420 nan 0.000 0.216 175 P C 1.915 179.076 177.300 -0.232 0.000 1.153 175 P CA 1.107 64.090 63.100 -0.195 0.000 0.858 175 P CB 0.077 31.682 31.700 -0.158 0.000 0.789 176 I N -1.536 118.884 120.570 -0.250 0.000 2.439 176 I HA -0.095 4.075 4.170 0.000 0.000 0.251 176 I C 2.419 178.094 176.117 -0.735 0.000 1.139 176 I CA 1.440 62.529 61.300 -0.352 0.000 1.438 176 I CB -1.049 36.823 38.000 -0.215 0.000 1.085 176 I HN 0.001 nan 8.210 nan 0.000 0.427 177 G N 1.164 109.481 108.800 -0.805 0.000 2.408 177 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 177 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 177 G C 1.708 176.283 174.900 -0.542 0.000 1.150 177 G CA 0.313 44.785 45.100 -1.045 0.000 0.776 177 G HN 0.242 nan 8.290 nan 0.000 0.542 178 L N -0.269 120.748 121.223 -0.343 0.000 2.056 178 L HA 0.005 4.345 4.340 0.000 0.000 0.207 178 L C 3.047 179.755 176.870 -0.270 0.000 1.078 178 L CA 0.876 55.585 54.840 -0.219 0.000 0.749 178 L CB -0.350 41.611 42.059 -0.162 0.000 0.901 178 L HN 0.193 nan 8.230 nan 0.000 0.433 179 M N -0.486 118.944 119.600 -0.282 0.000 2.159 179 M HA -0.195 4.285 4.480 0.000 0.000 0.263 179 M C 2.442 178.584 176.300 -0.264 0.000 1.063 179 M CA 1.888 57.068 55.300 -0.200 0.000 1.110 179 M CB -0.438 32.106 32.600 -0.094 0.000 1.374 179 M HN 0.331 nan 8.290 nan 0.000 0.411 180 A N 0.025 122.600 122.820 -0.408 0.000 2.014 180 A HA 0.059 4.380 4.320 0.000 0.000 0.218 180 A C 2.311 179.758 177.584 -0.228 0.000 1.163 180 A CA 1.536 53.365 52.037 -0.348 0.000 0.652 180 A CB -0.695 18.060 19.000 -0.409 0.000 0.808 180 A HN 0.488 nan 8.150 nan 0.000 0.449 181 A N -0.357 122.328 122.820 -0.226 0.000 1.898 181 A HA -0.087 4.233 4.320 0.000 0.000 0.216 181 A C 2.222 179.703 177.584 -0.171 0.000 1.181 181 A CA 1.684 53.648 52.037 -0.122 0.000 0.620 181 A CB -0.497 18.467 19.000 -0.059 0.000 0.819 181 A HN 0.515 nan 8.150 nan 0.000 0.442 182 M N -0.773 118.597 119.600 -0.382 0.000 2.132 182 M HA -0.113 4.367 4.480 0.000 0.000 0.263 182 M C 2.076 178.268 176.300 -0.181 0.000 1.065 182 M CA 1.260 56.249 55.300 -0.518 0.000 1.122 182 M CB -0.348 31.902 32.600 -0.583 0.000 1.365 182 M HN 0.262 nan 8.290 nan 0.000 0.411 183 V N 0.028 119.854 119.914 -0.148 0.000 2.379 183 V HA -0.177 3.943 4.120 0.000 0.000 0.245 183 V C 2.430 178.470 176.094 -0.090 0.000 1.044 183 V CA 1.724 63.951 62.300 -0.122 0.000 1.036 183 V CB -0.793 30.857 31.823 -0.289 0.000 0.664 183 V HN 0.499 nan 8.190 nan 0.000 0.453 184 V N -0.246 119.614 119.914 -0.091 0.000 2.515 184 V HA -0.162 3.958 4.120 0.000 0.000 0.250 184 V C 2.526 178.632 176.094 0.021 0.000 1.058 184 V CA 2.152 64.432 62.300 -0.034 0.000 1.064 184 V CB -0.826 30.982 31.823 -0.025 0.000 0.675 184 V HN 0.445 nan 8.190 nan 0.000 0.461 185 R N 2.074 122.597 120.500 0.040 0.000 2.075 185 R HA 0.158 4.499 4.340 0.000 0.000 0.232 185 R C 2.076 178.425 176.300 0.081 0.000 1.126 185 R CA 1.995 58.147 56.100 0.087 0.000 0.963 185 R CB -1.311 29.097 30.300 0.179 0.000 0.858 185 R HN 0.569 nan 8.270 nan 0.000 0.435 186 A N -0.936 121.927 122.820 0.072 0.000 2.235 186 A HA 0.085 4.406 4.320 0.000 0.000 0.208 186 A C 1.476 179.109 177.584 0.081 0.000 1.172 186 A CA 1.074 53.157 52.037 0.076 0.000 0.786 186 A CB -0.121 18.924 19.000 0.074 0.000 0.804 186 A HN 0.341 nan 8.150 nan 0.000 0.479 187 S N -1.701 114.049 115.700 0.083 0.000 2.539 187 S HA 0.399 4.870 4.470 0.000 0.000 0.221 187 S C 1.166 175.812 174.600 0.077 0.000 0.987 187 S CA 0.525 58.791 58.200 0.109 0.000 0.929 187 S CB 0.477 63.786 63.200 0.182 0.000 0.832 187 S HN 1.525 nan 8.310 nan 0.000 0.492 188 G N 1.687 110.522 108.800 0.059 0.000 2.140 188 G HA2 -0.100 3.860 3.960 0.000 0.000 0.211 188 G HA3 -0.100 3.860 3.960 0.000 0.000 0.211 188 G C 0.068 174.992 174.900 0.039 0.000 1.013 188 G CA -0.170 44.957 45.100 0.045 0.000 0.705 188 G HN 0.770 nan 8.290 nan 0.000 0.508 189 A N -0.392 122.453 122.820 0.041 0.000 2.371 189 A HA 0.949 5.269 4.320 0.000 0.000 0.257 189 A C 0.854 178.456 177.584 0.030 0.000 1.089 189 A CA 0.613 52.669 52.037 0.033 0.000 0.794 189 A CB 1.310 20.328 19.000 0.029 0.000 1.029 189 A HN 2.163 nan 8.150 nan 0.000 0.488 190 G N 1.755 110.570 108.800 0.025 0.000 2.405 190 G HA2 0.507 4.468 3.960 0.000 0.000 0.312 190 G HA3 0.507 4.468 3.960 0.000 0.000 0.312 190 G C -3.483 171.429 174.900 0.019 0.000 1.579 190 G CA -0.669 44.445 45.100 0.023 0.000 0.933 190 G HN 0.545 nan 8.290 nan 0.000 0.628 191 P HA 0.542 nan 4.420 nan 0.000 0.274 191 P C -0.262 177.052 177.300 0.023 0.000 1.237 191 P CA -0.440 62.671 63.100 0.019 0.000 0.793 191 P CB 1.075 32.785 31.700 0.016 0.000 0.977 192 I N 1.996 122.582 120.570 0.027 0.000 2.378 192 I HA 0.334 4.504 4.170 0.000 0.000 0.291 192 I C -0.513 175.624 176.117 0.033 0.000 0.992 192 I CA -0.606 60.714 61.300 0.033 0.000 1.154 192 I CB 1.060 39.086 38.000 0.043 0.000 1.315 192 I HN 0.049 nan 8.210 nan 0.000 0.448 193 L N 7.092 128.336 121.223 0.034 0.000 2.341 193 L HA 0.609 4.949 4.340 0.000 0.000 0.278 193 L C -0.664 176.231 176.870 0.042 0.000 1.005 193 L CA -0.663 54.197 54.840 0.034 0.000 0.818 193 L CB 2.008 44.085 42.059 0.030 0.000 1.259 193 L HN 0.237 nan 8.230 nan 0.000 0.418 194 V N 1.644 121.584 119.914 0.043 0.000 2.487 194 V HA 0.598 4.718 4.120 0.000 0.000 0.298 194 V C -0.348 175.773 176.094 0.045 0.000 1.028 194 V CA -0.420 61.909 62.300 0.048 0.000 0.860 194 V CB 1.950 33.802 31.823 0.048 0.000 0.991 194 V HN 0.755 nan 8.190 nan 0.000 0.427 195 S N 4.012 119.742 115.700 0.050 0.000 2.561 195 S HA 0.679 5.149 4.470 0.000 0.000 0.303 195 S C -1.445 173.185 174.600 0.050 0.000 1.110 195 S CA -0.476 57.752 58.200 0.046 0.000 1.034 195 S CB 1.098 64.325 63.200 0.044 0.000 1.010 195 S HN 0.898 nan 8.310 nan 0.000 0.482 196 D N 4.076 124.505 120.400 0.048 0.000 2.878 196 D HA 0.296 4.936 4.640 0.000 0.000 0.211 196 D C -2.322 174.009 176.300 0.052 0.000 1.271 196 D CA -1.363 52.667 54.000 0.051 0.000 0.845 196 D CB 2.391 43.222 40.800 0.051 0.000 1.679 196 D HN 0.335 nan 8.370 nan 0.000 0.536 197 P HA -0.071 nan 4.420 nan 0.000 0.226 197 P C 0.323 177.660 177.300 0.061 0.000 1.153 197 P CA 0.301 63.432 63.100 0.051 0.000 0.777 197 P CB 0.325 32.054 31.700 0.047 0.000 0.794 198 N N 0.759 119.504 118.700 0.074 0.000 2.420 198 N HA 0.118 4.858 4.740 0.000 0.000 0.249 198 N C -1.830 173.752 175.510 0.120 0.000 1.033 198 N CA -2.164 50.946 53.050 0.100 0.000 0.944 198 N CB 1.366 39.923 38.487 0.117 0.000 1.113 198 N HN -0.180 nan 8.380 nan 0.000 0.502 199 P HA -0.164 nan 4.420 nan 0.000 0.216 199 P C 1.010 178.406 177.300 0.160 0.000 1.153 199 P CA 1.178 64.347 63.100 0.114 0.000 0.858 199 P CB -0.079 31.682 31.700 0.101 0.000 0.789 200 Y N 0.951 121.305 120.300 0.090 0.000 2.256 200 Y HA -0.213 4.338 4.550 0.000 0.000 0.288 200 Y C 2.114 178.165 175.900 0.251 0.000 1.155 200 Y CA 1.567 59.756 58.100 0.148 0.000 1.203 200 Y CB -0.308 38.235 38.460 0.139 0.000 0.980 200 Y HN -0.161 nan 8.280 nan 0.000 0.530 201 R N -1.017 119.576 120.500 0.156 0.000 2.066 201 R HA -0.060 4.281 4.340 0.000 0.000 0.224 201 R C 2.079 178.431 176.300 0.086 0.000 1.122 201 R CA 0.993 57.136 56.100 0.071 0.000 0.974 201 R CB -0.865 29.482 30.300 0.077 0.000 0.871 201 R HN 0.289 nan 8.270 nan 0.000 0.435 202 L N 1.665 122.932 121.223 0.074 0.000 1.990 202 L HA -0.207 4.133 4.340 0.000 0.000 0.213 202 L C 2.519 179.412 176.870 0.038 0.000 1.072 202 L CA 2.097 56.969 54.840 0.054 0.000 0.755 202 L CB -1.033 41.054 42.059 0.046 0.000 0.889 202 L HN 0.217 nan 8.230 nan 0.000 0.432 203 A N -1.255 121.565 122.820 0.001 0.000 1.940 203 A HA -0.316 4.004 4.320 0.000 0.000 0.221 203 A C 2.213 179.715 177.584 -0.137 0.000 1.190 203 A CA 2.330 54.312 52.037 -0.091 0.000 0.647 203 A CB -1.302 17.604 19.000 -0.157 0.000 0.821 203 A HN 0.446 nan 8.150 nan 0.000 0.457 204 F N -0.348 119.518 119.950 -0.141 0.000 2.373 204 F HA -0.057 4.470 4.527 0.000 0.000 0.300 204 F C 2.404 178.223 175.800 0.032 0.000 1.080 204 F CA 1.035 58.978 58.000 -0.095 0.000 1.417 204 F CB 0.007 38.913 39.000 -0.158 0.000 1.070 204 F HN 0.274 nan 8.300 nan 0.000 0.546 205 A N -0.537 122.387 122.820 0.174 0.000 2.308 205 A HA 0.069 4.390 4.320 0.000 0.000 0.217 205 A C 2.117 179.759 177.584 0.097 0.000 1.216 205 A CA 0.068 52.228 52.037 0.207 0.000 0.864 205 A CB -0.608 18.469 19.000 0.128 0.000 0.902 205 A HN 0.343 nan 8.150 nan 0.000 0.499 206 R N 1.161 121.645 120.500 -0.027 0.000 2.081 206 R HA -0.058 4.282 4.340 0.000 0.000 0.235 206 R C -0.922 175.247 176.300 -0.218 0.000 1.131 206 R CA 1.824 57.863 56.100 -0.101 0.000 0.960 206 R CB -0.957 29.275 30.300 -0.114 0.000 0.856 206 R HN 0.380 nan 8.270 nan 0.000 0.436 207 P HA -0.074 nan 4.420 nan 0.000 0.242 207 P C -0.112 176.692 177.300 -0.827 0.000 1.197 207 P CA 1.054 63.752 63.100 -0.669 0.000 0.765 207 P CB 0.080 31.277 31.700 -0.839 0.000 0.936 208 Y N -0.368 119.923 120.300 -0.016 0.000 2.664 208 Y HA 0.442 4.992 4.550 0.000 0.000 0.278 208 Y C 1.677 177.572 175.900 -0.008 0.000 1.130 208 Y CA -0.422 57.672 58.100 -0.010 0.000 1.260 208 Y CB -0.870 37.585 38.460 -0.010 0.000 1.369 208 Y HN -0.166 nan 8.280 nan 0.000 0.499 209 A N 0.784 123.668 122.820 0.107 0.000 2.332 209 A HA 0.214 4.534 4.320 0.000 0.000 0.258 209 A C 0.561 178.158 177.584 0.021 0.000 1.087 209 A CA 0.034 52.109 52.037 0.065 0.000 0.802 209 A CB 0.126 19.161 19.000 0.058 0.000 1.042 209 A HN 0.340 nan 8.150 nan 0.000 0.489 210 D N -0.826 119.587 120.400 0.021 0.000 2.366 210 D HA 0.132 4.772 4.640 0.000 0.000 0.205 210 D C 0.216 176.519 176.300 0.005 0.000 1.022 210 D CA 0.761 54.766 54.000 0.008 0.000 0.868 210 D CB 0.390 41.197 40.800 0.013 0.000 0.953 210 D HN 0.406 nan 8.370 nan 0.000 0.514 211 R N 0.463 120.970 120.500 0.012 0.000 2.522 211 R HA 0.350 4.690 4.340 0.000 0.000 0.273 211 R C -2.056 174.254 176.300 0.016 0.000 1.133 211 R CA -0.297 55.810 56.100 0.011 0.000 0.969 211 R CB 0.627 30.935 30.300 0.013 0.000 1.235 211 R HN -0.190 nan 8.270 nan 0.000 0.433 212 L N 4.106 125.337 121.223 0.013 0.000 2.317 212 L HA 0.757 5.097 4.340 0.000 0.000 0.281 212 L C -0.572 176.310 176.870 0.020 0.000 1.024 212 L CA -1.222 53.629 54.840 0.018 0.000 0.810 212 L CB 2.009 44.075 42.059 0.012 0.000 1.240 212 L HN 0.314 nan 8.230 nan 0.000 0.427 213 V N 2.110 122.040 119.914 0.026 0.000 2.709 213 V HA 0.360 4.480 4.120 0.000 0.000 0.308 213 V C -0.542 175.571 176.094 0.032 0.000 1.062 213 V CA -0.742 61.574 62.300 0.027 0.000 0.901 213 V CB 2.234 34.074 31.823 0.028 0.000 1.003 213 V HN 0.723 nan 8.190 nan 0.000 0.425 214 N N 6.186 124.904 118.700 0.030 0.000 2.609 214 N HA 0.314 5.054 4.740 0.000 0.000 0.234 214 N C -1.440 174.089 175.510 0.032 0.000 1.001 214 N CA -2.098 50.972 53.050 0.034 0.000 0.926 214 N CB 2.121 40.628 38.487 0.033 0.000 1.130 214 N HN 0.315 nan 8.380 nan 0.000 0.510 215 P HA -0.159 nan 4.420 nan 0.000 0.219 215 P C 0.879 178.198 177.300 0.032 0.000 1.144 215 P CA 1.032 64.152 63.100 0.034 0.000 0.806 215 P CB 0.442 32.164 31.700 0.038 0.000 0.771 216 L N -0.925 120.317 121.223 0.032 0.000 2.629 216 L HA 0.155 4.495 4.340 0.000 0.000 0.230 216 L C 1.730 178.616 176.870 0.026 0.000 1.151 216 L CA 0.451 55.309 54.840 0.030 0.000 0.924 216 L CB -0.399 41.679 42.059 0.032 0.000 1.137 216 L HN -0.032 nan 8.230 nan 0.000 0.457 217 E N -1.038 119.177 120.200 0.025 0.000 2.617 217 E HA 0.189 4.539 4.350 0.000 0.000 0.208 217 E C -0.100 176.511 176.600 0.020 0.000 0.888 217 E CA 0.020 56.433 56.400 0.022 0.000 1.485 217 E CB 1.274 30.987 29.700 0.022 0.000 1.482 217 E HN 0.361 nan 8.360 nan 0.000 0.813 218 E N 1.028 121.240 120.200 0.021 0.000 2.343 218 E HA 0.156 4.507 4.350 0.000 0.000 0.270 218 E C -1.415 175.197 176.600 0.021 0.000 0.895 218 E CA -0.704 55.707 56.400 0.019 0.000 0.767 218 E CB 1.877 31.588 29.700 0.019 0.000 1.248 218 E HN -0.136 nan 8.360 nan 0.000 0.440 219 D N 2.621 123.033 120.400 0.019 0.000 2.374 219 D HA 0.004 4.644 4.640 0.000 0.000 0.240 219 D C 0.802 177.116 176.300 0.022 0.000 1.229 219 D CA -0.132 53.880 54.000 0.021 0.000 0.895 219 D CB 0.778 41.589 40.800 0.018 0.000 1.046 219 D HN 0.335 nan 8.370 nan 0.000 0.498 220 L N 5.658 126.896 121.223 0.026 0.000 1.997 220 L HA -0.261 4.079 4.340 0.000 0.000 0.216 220 L C 1.885 178.771 176.870 0.026 0.000 1.074 220 L CA 1.706 56.562 54.840 0.028 0.000 0.763 220 L CB -0.442 41.636 42.059 0.032 0.000 0.890 220 L HN 0.468 nan 8.230 nan 0.000 0.434 221 L N -0.661 120.579 121.223 0.027 0.000 2.127 221 L HA -0.212 4.128 4.340 0.000 0.000 0.211 221 L C 2.613 179.495 176.870 0.021 0.000 1.089 221 L CA 1.799 56.654 54.840 0.025 0.000 0.757 221 L CB -1.633 40.442 42.059 0.026 0.000 0.899 221 L HN 0.451 nan 8.230 nan 0.000 0.434 222 E N -0.432 119.779 120.200 0.019 0.000 2.112 222 E HA -0.086 4.264 4.350 0.000 0.000 0.190 222 E C 2.252 178.861 176.600 0.015 0.000 0.979 222 E CA 0.493 56.903 56.400 0.016 0.000 0.814 222 E CB 0.048 29.756 29.700 0.014 0.000 0.762 222 E HN 0.165 nan 8.360 nan 0.000 0.460 223 V N -0.177 119.747 119.914 0.017 0.000 2.343 223 V HA -0.235 3.885 4.120 0.000 0.000 0.247 223 V C 2.308 178.412 176.094 0.016 0.000 1.051 223 V CA 1.517 63.826 62.300 0.016 0.000 1.036 223 V CB -0.412 31.422 31.823 0.017 0.000 0.654 223 V HN 0.163 nan 8.190 nan 0.000 0.451 224 V N 0.205 120.130 119.914 0.019 0.000 2.295 224 V HA -0.298 3.822 4.120 0.000 0.000 0.246 224 V C 3.087 179.191 176.094 0.017 0.000 1.049 224 V CA 2.725 65.036 62.300 0.019 0.000 1.024 224 V CB -1.048 30.788 31.823 0.022 0.000 0.648 224 V HN 0.639 nan 8.190 nan 0.000 0.447 225 R N 0.041 120.551 120.500 0.016 0.000 2.096 225 R HA -0.152 4.189 4.340 0.000 0.000 0.235 225 R C 2.236 178.543 176.300 0.012 0.000 1.127 225 R CA 1.936 58.044 56.100 0.014 0.000 0.968 225 R CB -0.974 29.334 30.300 0.013 0.000 0.861 225 R HN 0.602 nan 8.270 nan 0.000 0.440 226 R N -0.446 120.061 120.500 0.012 0.000 2.153 226 R HA 0.083 4.423 4.340 0.000 0.000 0.218 226 R C 2.220 178.526 176.300 0.010 0.000 1.072 226 R CA 1.045 57.151 56.100 0.010 0.000 0.990 226 R CB 0.055 30.360 30.300 0.009 0.000 0.889 226 R HN 0.311 nan 8.270 nan 0.000 0.452 227 V N 0.047 119.968 119.914 0.012 0.000 2.535 227 V HA -0.129 3.991 4.120 0.000 0.000 0.246 227 V C 2.183 178.284 176.094 0.012 0.000 1.045 227 V CA 2.140 64.447 62.300 0.011 0.000 1.058 227 V CB 0.217 32.048 31.823 0.013 0.000 0.689 227 V HN 0.511 nan 8.190 nan 0.000 0.461 228 T N -4.260 110.302 114.554 0.013 0.000 2.969 228 T HA 0.387 4.738 4.350 0.000 0.000 0.250 228 T C 1.547 176.254 174.700 0.012 0.000 1.021 228 T CA 1.193 63.301 62.100 0.013 0.000 1.003 228 T CB 1.121 69.998 68.868 0.015 0.000 1.040 228 T HN 0.815 nan 8.240 nan 0.000 0.492 229 G N 0.766 109.572 108.800 0.011 0.000 2.213 229 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 229 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 229 G C 0.791 175.697 174.900 0.011 0.000 0.992 229 G CA 0.724 45.831 45.100 0.010 0.000 0.632 229 G HN 1.454 nan 8.290 nan 0.000 0.511 230 S N -1.901 113.806 115.700 0.013 0.000 5.839 230 S HA 0.692 5.162 4.470 0.000 0.000 0.120 230 S C 0.869 175.478 174.600 0.016 0.000 1.161 230 S CA 0.903 59.111 58.200 0.013 0.000 1.301 230 S CB 0.718 63.925 63.200 0.013 0.000 2.063 230 S HN 1.933 nan 8.310 nan 0.000 0.666 231 G N 1.200 110.010 108.800 0.017 0.000 3.022 231 G HA2 0.698 4.658 3.960 0.000 0.000 0.284 231 G HA3 0.698 4.658 3.960 0.000 0.000 0.284 231 G C -0.789 174.122 174.900 0.019 0.000 1.375 231 G CA -0.183 44.929 45.100 0.019 0.000 0.902 231 G HN 1.328 nan 8.290 nan 0.000 0.538 232 V N -2.299 117.628 119.914 0.021 0.000 2.834 232 V HA 0.606 4.727 4.120 0.000 0.000 0.313 232 V C 0.695 176.801 176.094 0.021 0.000 1.060 232 V CA -0.483 61.829 62.300 0.020 0.000 0.989 232 V CB 1.791 33.626 31.823 0.020 0.000 1.041 232 V HN 0.835 nan 8.190 nan 0.000 0.459 233 E N 1.005 121.217 120.200 0.019 0.000 2.250 233 E HA 0.211 4.561 4.350 0.000 0.000 0.192 233 E C -0.187 176.425 176.600 0.020 0.000 0.986 233 E CA 0.549 56.962 56.400 0.021 0.000 0.849 233 E CB 0.805 30.517 29.700 0.019 0.000 0.797 233 E HN 0.603 nan 8.360 nan 0.000 0.482 234 V N 1.485 121.406 119.914 0.012 0.000 2.760 234 V HA 0.311 4.431 4.120 0.000 0.000 0.309 234 V C -1.252 174.840 176.094 -0.004 0.000 1.077 234 V CA -1.017 61.283 62.300 0.000 0.000 0.910 234 V CB 2.234 34.046 31.823 -0.018 0.000 1.008 234 V HN 0.003 nan 8.190 nan 0.000 0.424 235 L N 5.635 126.849 121.223 -0.015 0.000 2.349 235 L HA 0.676 5.016 4.340 0.000 0.000 0.278 235 L C -1.116 175.702 176.870 -0.086 0.000 0.996 235 L CA -0.043 54.779 54.840 -0.030 0.000 0.825 235 L CB 1.361 43.408 42.059 -0.021 0.000 1.243 235 L HN 0.585 nan 8.230 nan 0.000 0.412 236 L N 4.944 126.109 121.223 -0.097 0.000 2.294 236 L HA 0.546 4.886 4.340 0.000 0.000 0.283 236 L C -0.263 176.389 176.870 -0.363 0.000 1.015 236 L CA -0.502 54.187 54.840 -0.253 0.000 0.831 236 L CB 1.474 43.502 42.059 -0.051 0.000 1.217 236 L HN 0.540 nan 8.230 nan 0.000 0.420 237 E N 3.023 122.897 120.200 -0.544 0.000 2.092 237 E HA 0.268 4.618 4.350 0.000 0.000 0.271 237 E C -0.559 175.672 176.600 -0.614 0.000 0.919 237 E CA -0.265 55.892 56.400 -0.405 0.000 0.760 237 E CB 1.097 30.647 29.700 -0.250 0.000 1.106 237 E HN 0.423 nan 8.360 nan 0.000 0.408 238 F N 1.074 120.985 119.950 -0.066 0.000 2.728 238 F HA 0.025 4.553 4.527 0.000 0.000 0.314 238 F C 2.080 177.847 175.800 -0.055 0.000 1.094 238 F CA 0.137 58.095 58.000 -0.069 0.000 1.217 238 F CB 0.431 39.386 39.000 -0.075 0.000 1.056 238 F HN 0.369 nan 8.300 nan 0.000 0.577 239 S N -0.554 115.199 115.700 0.088 0.000 2.404 239 S HA 0.330 4.801 4.470 0.000 0.000 0.223 239 S C 2.037 176.645 174.600 0.013 0.000 1.040 239 S CA 0.803 59.035 58.200 0.053 0.000 0.957 239 S CB -0.171 63.058 63.200 0.048 0.000 0.826 239 S HN 0.486 nan 8.310 nan 0.000 0.491 240 G N 2.013 110.800 108.800 -0.022 0.000 2.176 240 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 240 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 240 G C -0.025 174.859 174.900 -0.027 0.000 0.979 240 G CA 0.124 45.202 45.100 -0.036 0.000 0.641 240 G HN 0.745 nan 8.290 nan 0.000 0.530 241 N N 1.050 119.743 118.700 -0.011 0.000 2.475 241 N HA 0.131 4.871 4.740 0.000 0.000 0.267 241 N C 1.183 176.685 175.510 -0.015 0.000 1.169 241 N CA 0.756 53.808 53.050 0.003 0.000 0.947 241 N CB 0.834 39.333 38.487 0.020 0.000 1.061 241 N HN 0.567 nan 8.380 nan 0.000 0.466 242 E N 3.757 123.956 120.200 -0.001 0.000 2.110 242 E HA -0.188 4.162 4.350 0.000 0.000 0.193 242 E C 1.415 178.053 176.600 0.064 0.000 0.988 242 E CA 1.323 57.719 56.400 -0.007 0.000 0.804 242 E CB 0.001 29.738 29.700 0.061 0.000 0.745 242 E HN 0.748 nan 8.360 nan 0.000 0.458 243 A N 0.853 123.738 122.820 0.108 0.000 1.968 243 A HA 0.046 4.366 4.320 0.000 0.000 0.217 243 A C 2.330 179.973 177.584 0.098 0.000 1.169 243 A CA 1.357 53.483 52.037 0.147 0.000 0.638 243 A CB -0.519 18.541 19.000 0.099 0.000 0.812 243 A HN 0.406 nan 8.150 nan 0.000 0.446 244 A N 0.066 122.913 122.820 0.045 0.000 1.930 244 A HA -0.021 4.299 4.320 0.000 0.000 0.217 244 A C 2.078 179.660 177.584 -0.003 0.000 1.175 244 A CA 1.342 53.395 52.037 0.027 0.000 0.627 244 A CB -0.540 18.471 19.000 0.018 0.000 0.815 244 A HN 0.473 nan 8.150 nan 0.000 0.443 245 I N -1.019 119.512 120.570 -0.065 0.000 2.179 245 I HA -0.268 3.902 4.170 0.000 0.000 0.242 245 I C 2.505 178.548 176.117 -0.124 0.000 1.088 245 I CA 1.365 62.576 61.300 -0.148 0.000 1.357 245 I CB -0.517 37.315 38.000 -0.279 0.000 1.051 245 I HN 0.405 nan 8.210 nan 0.000 0.409 246 H N 0.243 119.334 119.070 0.035 0.000 2.357 246 H HA -0.149 4.407 4.556 0.000 0.000 0.301 246 H C 2.213 177.569 175.328 0.046 0.000 1.082 246 H CA 1.320 57.405 56.048 0.061 0.000 1.342 246 H CB -0.241 29.558 29.762 0.062 0.000 1.389 246 H HN 0.453 nan 8.280 nan 0.000 0.511 247 Q N -0.060 119.831 119.800 0.151 0.000 2.020 247 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 247 Q C 2.577 178.617 176.000 0.066 0.000 0.982 247 Q CA 1.264 57.123 55.803 0.094 0.000 0.838 247 Q CB -0.262 28.519 28.738 0.071 0.000 0.899 247 Q HN 0.488 nan 8.270 nan 0.000 0.423 248 G N 0.852 109.679 108.800 0.044 0.000 2.469 248 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 248 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 248 G C 1.371 176.291 174.900 0.033 0.000 1.150 248 G CA 0.743 45.858 45.100 0.026 0.000 0.763 248 G HN 0.254 nan 8.290 nan 0.000 0.561 249 L N -0.485 120.766 121.223 0.047 0.000 2.141 249 L HA 0.086 4.427 4.340 0.000 0.000 0.209 249 L C 2.915 179.828 176.870 0.071 0.000 1.094 249 L CA 0.664 55.544 54.840 0.067 0.000 0.763 249 L CB -0.224 41.901 42.059 0.109 0.000 0.908 249 L HN 0.246 nan 8.230 nan 0.000 0.437 250 M N -0.776 118.870 119.600 0.077 0.000 2.319 250 M HA -0.132 4.348 4.480 0.000 0.000 0.265 250 M C 2.220 178.547 176.300 0.045 0.000 1.068 250 M CA 1.435 56.772 55.300 0.062 0.000 1.118 250 M CB -0.038 32.601 32.600 0.065 0.000 1.395 250 M HN 0.299 nan 8.290 nan 0.000 0.435 251 A N 0.283 123.129 122.820 0.042 0.000 2.066 251 A HA 0.088 4.408 4.320 0.000 0.000 0.218 251 A C 1.081 178.683 177.584 0.030 0.000 1.157 251 A CA 0.347 52.404 52.037 0.033 0.000 0.670 251 A CB -0.477 18.542 19.000 0.031 0.000 0.804 251 A HN 0.414 nan 8.150 nan 0.000 0.453 252 L N 0.860 122.103 121.223 0.033 0.000 2.467 252 L HA 0.227 4.567 4.340 0.000 0.000 0.270 252 L C 0.476 177.363 176.870 0.030 0.000 1.205 252 L CA -0.398 54.461 54.840 0.032 0.000 0.828 252 L CB 0.708 42.790 42.059 0.038 0.000 1.101 252 L HN 0.507 nan 8.230 nan 0.000 0.479 253 I N -0.173 120.413 120.570 0.027 0.000 2.834 253 I HA 0.443 4.613 4.170 0.000 0.000 0.305 253 I C -2.330 173.802 176.117 0.025 0.000 1.008 253 I CA -2.498 58.816 61.300 0.024 0.000 1.273 253 I CB 0.589 38.602 38.000 0.021 0.000 1.432 253 I HN 0.299 nan 8.210 nan 0.000 0.557 254 P HA 0.136 nan 4.420 nan 0.000 0.265 254 P C 0.640 177.954 177.300 0.023 0.000 1.193 254 P CA 1.017 64.129 63.100 0.020 0.000 0.765 254 P CB 0.745 32.454 31.700 0.014 0.000 0.823 255 G N 1.625 110.440 108.800 0.026 0.000 2.176 255 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 255 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 255 G C 0.670 175.596 174.900 0.044 0.000 0.979 255 G CA -0.121 44.997 45.100 0.031 0.000 0.641 255 G HN 0.881 nan 8.290 nan 0.000 0.530 256 G N -0.602 108.225 108.800 0.046 0.000 2.588 256 G HA2 0.557 4.517 3.960 0.000 0.000 0.278 256 G HA3 0.557 4.517 3.960 0.000 0.000 0.278 256 G C -0.251 174.702 174.900 0.087 0.000 1.307 256 G CA -0.062 45.072 45.100 0.057 0.000 1.016 256 G HN 0.468 nan 8.290 nan 0.000 0.503 257 E N -1.099 119.161 120.200 0.100 0.000 2.248 257 E HA 0.545 4.895 4.350 0.000 0.000 0.267 257 E C -0.689 175.982 176.600 0.118 0.000 0.877 257 E CA -0.791 55.713 56.400 0.174 0.000 0.759 257 E CB 2.239 32.073 29.700 0.224 0.000 1.182 257 E HN 0.577 nan 8.360 nan 0.000 0.418 258 A N 3.337 126.251 122.820 0.156 0.000 2.331 258 A HA 0.596 4.916 4.320 0.000 0.000 0.320 258 A C -0.659 176.994 177.584 0.115 0.000 1.138 258 A CA -0.845 51.233 52.037 0.067 0.000 0.790 258 A CB 0.845 19.863 19.000 0.030 0.000 1.206 258 A HN 0.512 nan 8.150 nan 0.000 0.470 259 R N 2.595 123.079 120.500 -0.026 0.000 2.393 259 R HA 0.537 4.877 4.340 0.000 0.000 0.315 259 R C -1.478 174.696 176.300 -0.209 0.000 0.952 259 R CA -0.332 55.725 56.100 -0.072 0.000 0.842 259 R CB 1.492 31.670 30.300 -0.204 0.000 1.163 259 R HN 0.657 nan 8.270 nan 0.000 0.450 260 I N 4.148 124.613 120.570 -0.175 0.000 2.382 260 I HA 0.134 4.304 4.170 0.000 0.000 0.285 260 I C 0.751 176.719 176.117 -0.248 0.000 1.007 260 I CA -0.399 60.757 61.300 -0.242 0.000 1.142 260 I CB 1.845 39.737 38.000 -0.179 0.000 1.289 260 I HN 0.470 nan 8.210 nan 0.000 0.453 261 L N 5.420 126.441 121.223 -0.336 0.000 2.425 261 L HA 0.494 4.834 4.340 0.000 0.000 0.215 261 L C 1.462 178.250 176.870 -0.138 0.000 1.065 261 L CA 0.577 55.280 54.840 -0.228 0.000 0.842 261 L CB 0.181 42.107 42.059 -0.222 0.000 1.033 261 L HN 0.584 nan 8.230 nan 0.000 0.474 262 G N 1.443 110.145 108.800 -0.163 0.000 2.353 262 G HA2 0.265 4.226 3.960 0.000 0.000 0.239 262 G HA3 0.265 4.226 3.960 0.000 0.000 0.239 262 G C -0.216 174.640 174.900 -0.074 0.000 1.295 262 G CA -0.224 44.827 45.100 -0.082 0.000 0.884 262 G HN 0.093 nan 8.290 nan 0.000 0.537 263 I N 4.193 124.740 120.570 -0.039 0.000 2.328 263 I HA 0.231 4.401 4.170 0.000 0.000 0.287 263 I C -1.990 174.114 176.117 -0.022 0.000 1.012 263 I CA -2.257 59.024 61.300 -0.031 0.000 1.195 263 I CB 1.200 39.192 38.000 -0.013 0.000 1.350 263 I HN 0.265 nan 8.210 nan 0.000 0.464 264 P HA 0.186 nan 4.420 nan 0.000 0.275 264 P C 0.890 178.188 177.300 -0.004 0.000 1.228 264 P CA -0.257 62.828 63.100 -0.026 0.000 0.786 264 P CB 0.707 32.377 31.700 -0.051 0.000 0.927 265 S N -0.517 115.189 115.700 0.011 0.000 2.453 265 S HA 0.008 4.478 4.470 0.000 0.000 0.231 265 S C 0.403 175.010 174.600 0.012 0.000 1.005 265 S CA 0.638 58.850 58.200 0.020 0.000 0.949 265 S CB -0.287 62.932 63.200 0.032 0.000 0.774 265 S HN 0.430 nan 8.310 nan 0.000 0.510 266 D N 1.072 121.476 120.400 0.006 0.000 2.596 266 D HA 0.458 5.098 4.640 0.000 0.000 0.234 266 D C -3.040 173.259 176.300 -0.001 0.000 1.181 266 D CA -1.516 52.487 54.000 0.005 0.000 0.856 266 D CB 1.586 42.393 40.800 0.012 0.000 1.498 266 D HN -0.024 nan 8.370 nan 0.000 0.446 267 P HA 0.144 nan 4.420 nan 0.000 0.267 267 P C -0.336 176.972 177.300 0.014 0.000 1.201 267 P CA 0.020 63.119 63.100 -0.001 0.000 0.775 267 P CB 0.517 32.221 31.700 0.007 0.000 0.854 268 I N -1.441 119.139 120.570 0.016 0.000 3.023 268 I HA 0.638 4.809 4.170 0.000 0.000 0.312 268 I C -0.040 176.155 176.117 0.131 0.000 1.056 268 I CA -1.655 59.684 61.300 0.065 0.000 1.033 268 I CB 2.119 40.124 38.000 0.010 0.000 1.233 268 I HN 0.229 nan 8.210 nan 0.000 0.462 269 R N 2.483 123.105 120.500 0.203 0.000 2.254 269 R HA 0.506 4.846 4.340 0.000 0.000 0.318 269 R C -2.037 174.485 176.300 0.371 0.000 1.031 269 R CA -0.272 55.947 56.100 0.199 0.000 0.905 269 R CB 1.210 31.578 30.300 0.113 0.000 1.050 269 R HN 0.653 nan 8.270 nan 0.000 0.456 270 F N 2.988 123.003 119.950 0.108 0.000 2.518 270 F HA 0.240 4.767 4.527 0.000 0.000 0.323 270 F C -1.016 174.829 175.800 0.074 0.000 1.129 270 F CA -1.866 56.213 58.000 0.133 0.000 0.920 270 F CB 1.922 40.962 39.000 0.067 0.000 1.160 270 F HN 0.695 nan 8.300 nan 0.000 0.440 271 D N 6.751 126.990 120.400 -0.268 0.000 2.563 271 D HA 0.107 4.747 4.640 0.000 0.000 0.222 271 D C 1.534 177.403 176.300 -0.717 0.000 1.145 271 D CA 0.163 53.950 54.000 -0.356 0.000 1.001 271 D CB 0.075 40.767 40.800 -0.181 0.000 1.049 271 D HN 0.734 nan 8.370 nan 0.000 0.515 272 L N 2.104 122.841 121.223 -0.810 0.000 2.010 272 L HA -0.340 4.000 4.340 0.000 0.000 0.219 272 L C 1.990 178.628 176.870 -0.388 0.000 1.077 272 L CA 2.026 56.443 54.840 -0.704 0.000 0.773 272 L CB -0.348 41.545 42.059 -0.276 0.000 0.892 272 L HN 0.450 nan 8.230 nan 0.000 0.436 273 A N -0.576 122.094 122.820 -0.251 0.000 1.845 273 A HA -0.155 4.165 4.320 0.000 0.000 0.215 273 A C 2.290 179.790 177.584 -0.140 0.000 1.195 273 A CA 1.858 53.804 52.037 -0.152 0.000 0.616 273 A CB -1.311 17.624 19.000 -0.109 0.000 0.832 273 A HN 0.523 nan 8.150 nan 0.000 0.443 274 G N -0.560 108.148 108.800 -0.153 0.000 2.404 274 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 274 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 274 G C 1.400 176.249 174.900 -0.084 0.000 1.174 274 G CA 0.916 45.955 45.100 -0.103 0.000 0.780 274 G HN 0.666 nan 8.290 nan 0.000 0.537 275 E N -0.761 119.359 120.200 -0.132 0.000 2.299 275 E HA 0.171 4.522 4.350 0.000 0.000 0.193 275 E C 1.939 178.551 176.600 0.020 0.000 0.998 275 E CA 0.259 56.648 56.400 -0.017 0.000 0.851 275 E CB 0.310 30.072 29.700 0.104 0.000 0.795 275 E HN 0.398 nan 8.360 nan 0.000 0.492 276 L N -0.853 120.338 121.223 -0.053 0.000 2.862 276 L HA 0.066 4.406 4.340 0.000 0.000 0.169 276 L C 1.938 178.800 176.870 -0.014 0.000 1.164 276 L CA 0.301 55.152 54.840 0.019 0.000 0.858 276 L CB -0.059 42.058 42.059 0.097 0.000 1.329 276 L HN -0.163 nan 8.230 nan 0.000 0.514 277 V N 0.495 120.382 119.914 -0.045 0.000 2.231 277 V HA -0.359 3.761 4.120 0.000 0.000 0.248 277 V C 2.508 178.584 176.094 -0.030 0.000 1.054 277 V CA 2.729 65.007 62.300 -0.037 0.000 1.015 277 V CB -0.691 31.102 31.823 -0.049 0.000 0.638 277 V HN 0.447 nan 8.190 nan 0.000 0.444 278 M N -0.643 118.934 119.600 -0.038 0.000 2.358 278 M HA -0.105 4.376 4.480 0.000 0.000 0.264 278 M C 1.777 178.068 176.300 -0.015 0.000 1.064 278 M CA 1.528 56.812 55.300 -0.028 0.000 1.093 278 M CB -0.205 32.376 32.600 -0.033 0.000 1.401 278 M HN 0.272 nan 8.290 nan 0.000 0.440 279 R N -0.093 120.401 120.500 -0.010 0.000 2.466 279 R HA 0.248 4.588 4.340 0.000 0.000 0.279 279 R C 0.855 177.160 176.300 0.008 0.000 0.976 279 R CA 0.233 56.334 56.100 0.002 0.000 1.081 279 R CB 0.065 30.370 30.300 0.008 0.000 1.215 279 R HN 0.412 nan 8.270 nan 0.000 0.546 280 G N 2.003 110.804 108.800 0.003 0.000 2.341 280 G HA2 -0.256 3.704 3.960 0.000 0.000 0.292 280 G HA3 -0.256 3.704 3.960 0.000 0.000 0.292 280 G C 0.242 175.151 174.900 0.014 0.000 1.021 280 G CA 0.111 45.214 45.100 0.006 0.000 0.905 280 G HN 0.209 nan 8.290 nan 0.000 0.508 281 I N 0.181 120.762 120.570 0.019 0.000 2.662 281 I HA 0.361 4.531 4.170 0.000 0.000 0.291 281 I C 0.801 176.924 176.117 0.011 0.000 1.046 281 I CA 0.156 61.475 61.300 0.032 0.000 1.361 281 I CB 1.128 39.157 38.000 0.049 0.000 1.429 281 I HN 0.031 nan 8.210 nan 0.000 0.558 282 T N 4.497 119.059 114.554 0.015 0.000 2.809 282 T HA 0.627 4.977 4.350 0.000 0.000 0.284 282 T C -0.166 174.476 174.700 -0.097 0.000 0.992 282 T CA -0.516 61.527 62.100 -0.095 0.000 0.957 282 T CB 1.576 70.375 68.868 -0.115 0.000 0.942 282 T HN 0.714 nan 8.240 nan 0.000 0.439 283 A N 3.305 126.007 122.820 -0.196 0.000 2.288 283 A HA 0.798 5.118 4.320 0.000 0.000 0.320 283 A C -0.928 176.503 177.584 -0.256 0.000 1.217 283 A CA -0.602 51.369 52.037 -0.109 0.000 0.840 283 A CB 0.185 19.145 19.000 -0.068 0.000 1.179 283 A HN 0.732 nan 8.150 nan 0.000 0.504 284 F N 1.787 121.692 119.950 -0.075 0.000 2.388 284 F HA 0.502 5.029 4.527 0.000 0.000 0.358 284 F C 1.128 176.856 175.800 -0.120 0.000 1.122 284 F CA -0.467 57.484 58.000 -0.082 0.000 1.056 284 F CB 2.012 40.961 39.000 -0.085 0.000 1.155 284 F HN 0.641 nan 8.300 nan 0.000 0.461 285 G N 5.302 114.123 108.800 0.035 0.000 2.365 285 G HA2 0.460 4.420 3.960 0.000 0.000 0.293 285 G HA3 0.460 4.420 3.960 0.000 0.000 0.293 285 G C -0.406 174.469 174.900 -0.042 0.000 1.128 285 G CA -0.408 44.676 45.100 -0.027 0.000 0.971 285 G HN 0.404 nan 8.290 nan 0.000 0.422 286 I N 1.960 122.450 120.570 -0.134 0.000 2.315 286 I HA 0.536 4.706 4.170 0.000 0.000 0.291 286 I C 0.394 176.408 176.117 -0.172 0.000 1.006 286 I CA -1.147 59.979 61.300 -0.290 0.000 1.265 286 I CB 0.864 38.605 38.000 -0.432 0.000 1.387 286 I HN 0.479 nan 8.210 nan 0.000 0.475 287 A N 4.366 127.145 122.820 -0.067 0.000 2.374 287 A HA 0.807 5.127 4.320 0.000 0.000 0.305 287 A C 0.419 178.133 177.584 0.217 0.000 1.053 287 A CA 0.107 52.204 52.037 0.100 0.000 0.726 287 A CB 1.385 20.480 19.000 0.159 0.000 1.229 287 A HN 1.173 nan 8.150 nan 0.000 0.431 288 G N 1.799 110.688 108.800 0.147 0.000 2.574 288 G HA2 -0.178 3.783 3.960 0.000 0.000 0.282 288 G HA3 -0.178 3.783 3.960 0.000 0.000 0.282 288 G C -0.107 174.833 174.900 0.066 0.000 1.257 288 G CA 0.579 45.681 45.100 0.003 0.000 0.956 288 G HN 1.102 nan 8.290 nan 0.000 0.560 289 R N -0.202 120.251 120.500 -0.078 0.000 2.621 289 R HA 0.478 4.818 4.340 0.000 0.000 0.292 289 R C 0.213 176.332 176.300 -0.301 0.000 0.969 289 R CA -0.948 55.031 56.100 -0.202 0.000 0.887 289 R CB 1.572 31.710 30.300 -0.271 0.000 1.180 289 R HN 0.528 nan 8.270 nan 0.000 0.450 290 R N 2.572 122.687 120.500 -0.641 0.000 2.484 290 R HA 0.065 4.405 4.340 0.000 0.000 0.293 290 R C -0.099 176.062 176.300 -0.231 0.000 1.023 290 R CA 0.011 55.821 56.100 -0.483 0.000 1.037 290 R CB 0.363 30.315 30.300 -0.580 0.000 0.951 290 R HN 0.434 nan 8.270 nan 0.000 0.418 291 L N 5.549 126.654 121.223 -0.198 0.000 2.515 291 L HA -0.064 4.276 4.340 0.000 0.000 0.281 291 L C 0.306 176.846 176.870 -0.550 0.000 1.131 291 L CA 0.640 55.090 54.840 -0.650 0.000 0.905 291 L CB -0.389 41.127 42.059 -0.906 0.000 1.246 291 L HN 0.897 nan 8.230 nan 0.000 0.463 292 W N -0.425 120.978 121.300 0.171 0.000 0.423 292 W HA -0.358 4.303 4.660 0.000 0.000 0.216 292 W C 2.009 178.613 176.519 0.141 0.000 0.920 292 W CA 0.438 57.901 57.345 0.196 0.000 0.330 292 W CB -1.115 28.477 29.460 0.220 0.000 1.913 292 W HN 0.568 nan 8.180 nan 0.000 1.099 293 Q N 0.765 120.695 119.800 0.218 0.000 2.224 293 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 293 Q C 1.389 177.401 176.000 0.020 0.000 0.970 293 Q CA 2.065 57.937 55.803 0.114 0.000 0.865 293 Q CB -1.180 27.583 28.738 0.042 0.000 0.922 293 Q HN 0.448 nan 8.270 nan 0.000 0.445 294 T N 0.479 114.990 114.554 -0.072 0.000 2.812 294 T HA -0.097 4.254 4.350 0.000 0.000 0.264 294 T C 1.249 175.810 174.700 -0.233 0.000 1.042 294 T CA 1.193 63.167 62.100 -0.209 0.000 1.140 294 T CB -0.329 68.306 68.868 -0.388 0.000 0.870 294 T HN 0.401 nan 8.240 nan 0.000 0.445 295 W N 1.324 122.471 121.300 -0.254 0.000 2.363 295 W HA 0.083 4.743 4.660 0.000 0.000 0.296 295 W C 2.442 178.657 176.519 -0.506 0.000 1.212 295 W CA 0.606 57.634 57.345 -0.528 0.000 1.260 295 W CB -0.510 28.453 29.460 -0.828 0.000 1.131 295 W HN 0.203 nan 8.180 nan 0.000 0.530 296 M N -0.310 119.314 119.600 0.040 0.000 2.067 296 M HA -0.279 4.201 4.480 0.000 0.000 0.260 296 M C 2.101 178.438 176.300 0.061 0.000 1.069 296 M CA 1.829 57.233 55.300 0.175 0.000 1.117 296 M CB -0.793 31.959 32.600 0.253 0.000 1.334 296 M HN 0.054 nan 8.290 nan 0.000 0.407 297 Q N -0.234 119.577 119.800 0.019 0.000 2.050 297 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 297 Q C 2.222 178.239 176.000 0.029 0.000 0.980 297 Q CA 1.613 57.429 55.803 0.021 0.000 0.840 297 Q CB -0.551 28.223 28.738 0.059 0.000 0.898 297 Q HN 0.679 nan 8.270 nan 0.000 0.424 298 G N 0.613 109.380 108.800 -0.054 0.000 2.418 298 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 298 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 298 G C 1.608 176.534 174.900 0.043 0.000 1.158 298 G CA 1.474 46.584 45.100 0.017 0.000 0.771 298 G HN 0.503 nan 8.290 nan 0.000 0.545 299 T N -0.862 113.577 114.554 -0.192 0.000 2.951 299 T HA 0.289 4.640 4.350 0.000 0.000 0.268 299 T C 2.522 176.835 174.700 -0.646 0.000 1.073 299 T CA 1.452 63.222 62.100 -0.551 0.000 1.134 299 T CB -0.179 68.335 68.868 -0.590 0.000 0.884 299 T HN 0.309 nan 8.240 nan 0.000 0.479 300 A N 1.910 124.601 122.820 -0.215 0.000 1.877 300 A HA 0.161 4.481 4.320 0.000 0.000 0.216 300 A C 2.419 180.001 177.584 -0.003 0.000 1.186 300 A CA 1.249 53.257 52.037 -0.048 0.000 0.620 300 A CB -0.929 18.090 19.000 0.031 0.000 0.822 300 A HN 0.525 nan 8.150 nan 0.000 0.443 301 L N -0.590 120.648 121.223 0.024 0.000 2.083 301 L HA -0.161 4.179 4.340 0.000 0.000 0.209 301 L C 2.491 179.381 176.870 0.034 0.000 1.083 301 L CA 1.098 55.982 54.840 0.074 0.000 0.752 301 L CB -0.459 41.703 42.059 0.171 0.000 0.899 301 L HN 0.269 nan 8.230 nan 0.000 0.433 302 V N -1.562 118.329 119.914 -0.039 0.000 2.346 302 V HA -0.236 3.884 4.120 0.000 0.000 0.244 302 V C 2.288 178.452 176.094 0.117 0.000 1.037 302 V CA 1.241 63.507 62.300 -0.058 0.000 1.029 302 V CB -0.578 31.134 31.823 -0.185 0.000 0.663 302 V HN 0.258 nan 8.190 nan 0.000 0.454 303 Y N 1.459 121.779 120.300 0.033 0.000 2.224 303 Y HA -0.168 4.383 4.550 0.000 0.000 0.289 303 Y C 2.890 178.804 175.900 0.024 0.000 1.146 303 Y CA 1.230 59.352 58.100 0.035 0.000 1.182 303 Y CB -1.329 37.172 38.460 0.069 0.000 0.983 303 Y HN 0.476 nan 8.280 nan 0.000 0.524 304 S N -1.485 114.330 115.700 0.192 0.000 2.527 304 S HA 0.246 4.716 4.470 0.000 0.000 0.222 304 S C 1.907 176.552 174.600 0.076 0.000 0.985 304 S CA 0.594 58.863 58.200 0.114 0.000 0.921 304 S CB -0.246 63.010 63.200 0.095 0.000 0.772 304 S HN 0.607 nan 8.310 nan 0.000 0.529 305 G N 1.636 110.477 108.800 0.069 0.000 2.175 305 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 305 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 305 G C 0.995 175.920 174.900 0.041 0.000 0.982 305 G CA 0.202 45.329 45.100 0.044 0.000 0.641 305 G HN 0.362 nan 8.290 nan 0.000 0.527 306 R N -0.135 120.395 120.500 0.050 0.000 2.127 306 R HA 0.050 4.391 4.340 0.000 0.000 0.238 306 R C 1.548 177.880 176.300 0.052 0.000 1.134 306 R CA 1.830 57.963 56.100 0.055 0.000 0.975 306 R CB -0.857 29.483 30.300 0.067 0.000 0.865 306 R HN 1.181 nan 8.270 nan 0.000 0.447 307 V N -1.860 118.073 119.914 0.031 0.000 3.001 307 V HA 0.543 4.664 4.120 0.000 0.000 0.314 307 V C -1.058 175.008 176.094 -0.047 0.000 1.099 307 V CA -1.410 60.889 62.300 -0.002 0.000 0.989 307 V CB 2.757 34.576 31.823 -0.007 0.000 1.040 307 V HN -0.111 nan 8.190 nan 0.000 0.434 308 D N 1.632 122.000 120.400 -0.053 0.000 2.542 308 D HA 0.478 5.118 4.640 0.000 0.000 0.252 308 D C 0.472 176.713 176.300 -0.098 0.000 1.222 308 D CA -0.444 53.522 54.000 -0.057 0.000 0.895 308 D CB 1.668 42.472 40.800 0.007 0.000 1.207 308 D HN 0.547 nan 8.370 nan 0.000 0.558 309 L N 2.086 123.207 121.223 -0.170 0.000 2.240 309 L HA -0.024 4.316 4.340 0.000 0.000 0.211 309 L C 2.212 179.029 176.870 -0.088 0.000 1.106 309 L CA 0.144 54.871 54.840 -0.189 0.000 0.793 309 L CB -0.326 41.545 42.059 -0.313 0.000 0.927 309 L HN 0.349 nan 8.230 nan 0.000 0.446 310 S N 0.696 116.364 115.700 -0.054 0.000 2.426 310 S HA -0.180 4.290 4.470 0.000 0.000 0.253 310 S C -0.490 174.124 174.600 0.023 0.000 1.104 310 S CA 2.314 60.507 58.200 -0.012 0.000 1.158 310 S CB -1.277 61.922 63.200 -0.001 0.000 1.043 310 S HN 0.388 nan 8.310 nan 0.000 0.443 311 P HA -0.012 nan 4.420 nan 0.000 0.236 311 P C 0.852 178.250 177.300 0.163 0.000 1.172 311 P CA 0.822 63.994 63.100 0.121 0.000 0.759 311 P CB -0.209 31.585 31.700 0.157 0.000 0.843 312 L N -1.350 119.905 121.223 0.054 0.000 2.529 312 L HA 0.110 4.450 4.340 0.000 0.000 0.223 312 L C 1.337 178.192 176.870 -0.026 0.000 1.113 312 L CA 0.062 54.886 54.840 -0.027 0.000 0.861 312 L CB -0.311 41.694 42.059 -0.090 0.000 1.012 312 L HN -0.114 nan 8.230 nan 0.000 0.461 313 L N 1.328 122.559 121.223 0.013 0.000 2.384 313 L HA 0.052 4.392 4.340 0.000 0.000 0.258 313 L C 1.675 178.579 176.870 0.058 0.000 1.266 313 L CA -0.203 54.652 54.840 0.026 0.000 1.162 313 L CB -0.040 42.031 42.059 0.020 0.000 1.375 313 L HN 0.224 nan 8.230 nan 0.000 0.420 314 T N -2.836 111.781 114.554 0.105 0.000 2.995 314 T HA -0.047 4.303 4.350 0.000 0.000 0.269 314 T C 0.509 175.151 174.700 -0.098 0.000 1.091 314 T CA 0.779 62.952 62.100 0.122 0.000 1.128 314 T CB -0.116 68.952 68.868 0.334 0.000 0.891 314 T HN 0.481 nan 8.240 nan 0.000 0.492 315 H N -0.409 118.668 119.070 0.012 0.000 3.016 315 H HA 0.777 5.333 4.556 0.000 0.000 0.362 315 H C -0.116 175.207 175.328 -0.009 0.000 1.233 315 H CA -0.686 55.363 56.048 0.002 0.000 1.124 315 H CB 1.256 31.009 29.762 -0.015 0.000 1.850 315 H HN 0.350 nan 8.280 nan 0.000 0.549 316 R N 1.255 121.822 120.500 0.112 0.000 2.514 316 R HA 0.770 5.110 4.340 0.000 0.000 0.296 316 R C -1.797 174.529 176.300 0.044 0.000 1.012 316 R CA -0.647 55.488 56.100 0.059 0.000 0.897 316 R CB 0.503 30.827 30.300 0.040 0.000 1.184 316 R HN 0.633 nan 8.270 nan 0.000 0.440 317 L N 3.930 125.167 121.223 0.022 0.000 2.445 317 L HA 0.684 5.024 4.340 0.000 0.000 0.262 317 L C -2.334 174.534 176.870 -0.003 0.000 0.974 317 L CA -2.304 52.539 54.840 0.006 0.000 0.822 317 L CB 3.598 45.652 42.059 -0.009 0.000 1.339 317 L HN 0.547 nan 8.230 nan 0.000 0.409 318 P HA 0.000 nan 4.420 nan 0.000 0.272 318 P C 0.535 177.835 177.300 0.001 0.000 1.223 318 P CA -0.441 62.658 63.100 -0.001 0.000 0.784 318 P CB 1.201 32.901 31.700 0.001 0.000 0.923 319 L N 2.883 124.109 121.223 0.005 0.000 2.127 319 L HA -0.179 4.161 4.340 0.000 0.000 0.211 319 L C 2.321 179.248 176.870 0.095 0.000 1.089 319 L CA 1.961 56.813 54.840 0.019 0.000 0.757 319 L CB -1.535 40.527 42.059 0.005 0.000 0.899 319 L HN 0.293 nan 8.230 nan 0.000 0.434 320 S N -0.368 115.371 115.700 0.064 0.000 2.387 320 S HA -0.170 4.300 4.470 0.000 0.000 0.230 320 S C 1.626 176.233 174.600 0.013 0.000 1.035 320 S CA 1.290 59.532 58.200 0.069 0.000 1.014 320 S CB -0.333 62.882 63.200 0.025 0.000 0.836 320 S HN 0.487 nan 8.310 nan 0.000 0.466 321 R N 0.903 121.387 120.500 -0.027 0.000 2.568 321 R HA 0.115 4.456 4.340 0.000 0.000 0.288 321 R C 1.249 177.455 176.300 -0.157 0.000 1.077 321 R CA -0.145 55.885 56.100 -0.117 0.000 1.102 321 R CB -0.208 30.050 30.300 -0.070 0.000 1.278 321 R HN 0.689 nan 8.270 nan 0.000 0.560 322 Y N -0.327 119.943 120.300 -0.050 0.000 2.228 322 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 322 Y C 1.854 177.760 175.900 0.010 0.000 1.178 322 Y CA 1.069 59.144 58.100 -0.043 0.000 1.202 322 Y CB -0.399 38.010 38.460 -0.085 0.000 0.974 322 Y HN -0.098 nan 8.280 nan 0.000 0.527 323 R N 0.463 120.497 120.500 -0.777 0.000 2.081 323 R HA -0.178 4.162 4.340 0.000 0.000 0.235 323 R C 2.451 178.681 176.300 -0.116 0.000 1.131 323 R CA 1.643 57.515 56.100 -0.381 0.000 0.960 323 R CB -0.310 29.739 30.300 -0.419 0.000 0.856 323 R HN 0.674 nan 8.270 nan 0.000 0.436 324 E N 0.217 120.336 120.200 -0.136 0.000 2.077 324 E HA -0.195 4.156 4.350 0.000 0.000 0.193 324 E C 1.815 178.362 176.600 -0.089 0.000 0.989 324 E CA 1.161 57.516 56.400 -0.074 0.000 0.800 324 E CB -0.050 29.610 29.700 -0.067 0.000 0.746 324 E HN 0.359 nan 8.360 nan 0.000 0.452 325 A N 0.627 123.386 122.820 -0.102 0.000 1.859 325 A HA -0.196 4.125 4.320 0.000 0.000 0.217 325 A C 1.957 179.380 177.584 -0.269 0.000 1.198 325 A CA 1.683 53.617 52.037 -0.172 0.000 0.629 325 A CB -1.129 17.776 19.000 -0.158 0.000 0.830 325 A HN 0.399 nan 8.150 nan 0.000 0.446 326 F N 0.428 120.114 119.950 -0.440 0.000 2.171 326 F HA -0.035 4.492 4.527 0.000 0.000 0.300 326 F C 2.643 178.185 175.800 -0.430 0.000 1.090 326 F CA 0.973 58.567 58.000 -0.677 0.000 1.293 326 F CB -0.955 37.047 39.000 -1.662 0.000 1.013 326 F HN 0.281 nan 8.300 nan 0.000 0.486 327 G N 0.227 108.987 108.800 -0.067 0.000 2.459 327 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 327 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 327 G C 1.797 176.687 174.900 -0.018 0.000 1.183 327 G CA 1.004 46.148 45.100 0.074 0.000 0.776 327 G HN 0.311 nan 8.290 nan 0.000 0.552 328 L N -0.522 120.631 121.223 -0.116 0.000 1.989 328 L HA -0.094 4.246 4.340 0.000 0.000 0.211 328 L C 2.753 179.510 176.870 -0.187 0.000 1.071 328 L CA 0.588 55.315 54.840 -0.189 0.000 0.749 328 L CB -0.549 41.297 42.059 -0.354 0.000 0.890 328 L HN 0.184 nan 8.230 nan 0.000 0.431 329 L N 0.224 121.315 121.223 -0.219 0.000 1.955 329 L HA -0.215 4.125 4.340 0.000 0.000 0.213 329 L C 2.732 179.550 176.870 -0.086 0.000 1.072 329 L CA 2.203 56.929 54.840 -0.190 0.000 0.755 329 L CB -1.071 40.823 42.059 -0.275 0.000 0.888 329 L HN 0.216 nan 8.230 nan 0.000 0.432 330 A N -1.226 121.585 122.820 -0.014 0.000 1.997 330 A HA -0.281 4.039 4.320 0.000 0.000 0.221 330 A C 2.330 179.946 177.584 0.054 0.000 1.172 330 A CA 2.351 54.444 52.037 0.093 0.000 0.645 330 A CB -1.102 18.065 19.000 0.278 0.000 0.813 330 A HN 0.674 nan 8.150 nan 0.000 0.454 331 S N -2.010 113.696 115.700 0.011 0.000 2.593 331 S HA 0.370 4.840 4.470 0.000 0.000 0.217 331 S C 1.435 176.003 174.600 -0.052 0.000 0.966 331 S CA 1.061 59.253 58.200 -0.013 0.000 0.914 331 S CB -0.430 62.752 63.200 -0.031 0.000 0.776 331 S HN 2.008 nan 8.310 nan 0.000 0.523 332 G N -0.244 108.525 108.800 -0.051 0.000 2.168 332 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 332 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 332 G C 0.684 175.481 174.900 -0.171 0.000 0.977 332 G CA 0.626 45.703 45.100 -0.037 0.000 0.659 332 G HN 1.275 nan 8.290 nan 0.000 0.533 333 Q N -1.216 118.426 119.800 -0.263 0.000 2.225 333 Q HA 0.828 5.168 4.340 0.000 0.000 0.222 333 Q C 0.826 176.703 176.000 -0.205 0.000 0.887 333 Q CA 1.624 57.146 55.803 -0.469 0.000 0.958 333 Q CB 0.027 28.602 28.738 -0.272 0.000 1.058 333 Q HN 2.502 nan 8.270 nan 0.000 0.459 334 A N -1.854 120.974 122.820 0.013 0.000 2.601 334 A HA 0.759 5.079 4.320 0.000 0.000 0.291 334 A C 0.003 177.616 177.584 0.049 0.000 1.075 334 A CA 0.265 52.366 52.037 0.106 0.000 0.671 334 A CB 0.784 19.603 19.000 -0.302 0.000 1.277 334 A HN 0.405 nan 8.150 nan 0.000 0.417 335 V N -0.053 119.819 119.914 -0.071 0.000 3.405 335 V HA 0.331 4.451 4.120 0.000 0.000 0.211 335 V C -0.049 175.957 176.094 -0.147 0.000 1.151 335 V CA 0.495 62.658 62.300 -0.227 0.000 1.323 335 V CB -0.151 31.365 31.823 -0.513 0.000 1.357 335 V HN 0.668 nan 8.190 nan 0.000 0.506 336 K N 1.722 122.058 120.400 -0.108 0.000 2.293 336 K HA 0.570 4.890 4.320 0.000 0.000 0.267 336 K C -1.090 175.496 176.600 -0.024 0.000 1.010 336 K CA -0.210 56.032 56.287 -0.076 0.000 0.875 336 K CB 1.616 34.073 32.500 -0.070 0.000 1.106 336 K HN 0.119 nan 8.250 nan 0.000 0.450 337 V N 4.921 124.795 119.914 -0.067 0.000 2.439 337 V HA 0.353 4.473 4.120 0.000 0.000 0.282 337 V C 0.316 176.386 176.094 -0.040 0.000 1.039 337 V CA -0.838 61.427 62.300 -0.057 0.000 0.913 337 V CB 1.293 33.008 31.823 -0.180 0.000 0.983 337 V HN 0.497 nan 8.190 nan 0.000 0.460 338 I N 5.911 126.484 120.570 0.005 0.000 2.392 338 I HA 0.462 4.632 4.170 0.000 0.000 0.295 338 I C -0.122 175.997 176.117 0.003 0.000 0.985 338 I CA -0.411 60.901 61.300 0.019 0.000 1.221 338 I CB 1.552 39.578 38.000 0.043 0.000 1.366 338 I HN 0.391 nan 8.210 nan 0.000 0.467 339 L N 4.802 126.030 121.223 0.009 0.000 2.329 339 L HA 0.397 4.737 4.340 0.000 0.000 0.279 339 L C -0.436 176.444 176.870 0.016 0.000 1.014 339 L CA -0.668 54.161 54.840 -0.018 0.000 0.814 339 L CB 1.997 43.998 42.059 -0.097 0.000 1.257 339 L HN 0.481 nan 8.230 nan 0.000 0.424 340 D N 4.716 125.116 120.400 0.001 0.000 2.392 340 D HA 0.258 4.898 4.640 0.000 0.000 0.228 340 D C -1.779 174.512 176.300 -0.015 0.000 1.074 340 D CA -2.172 51.825 54.000 -0.005 0.000 0.838 340 D CB 1.900 42.698 40.800 -0.005 0.000 1.067 340 D HN 0.166 nan 8.370 nan 0.000 0.511 341 P HA -0.055 nan 4.420 nan 0.000 0.233 341 P C 0.558 177.830 177.300 -0.045 0.000 1.167 341 P CA 0.509 63.588 63.100 -0.035 0.000 0.770 341 P CB 0.400 32.064 31.700 -0.060 0.000 0.837 342 K N -0.643 119.725 120.400 -0.053 0.000 2.459 342 K HA 0.254 4.575 4.320 0.000 0.000 0.193 342 K C 1.060 177.649 176.600 -0.018 0.000 1.030 342 K CA 0.106 56.367 56.287 -0.045 0.000 1.026 342 K CB 0.238 32.705 32.500 -0.056 0.000 0.809 342 K HN 0.138 nan 8.250 nan 0.000 0.504 343 A N 0.000 122.814 122.820 -0.011 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 -0.000 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