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 3gvd_1_K DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 1.066 116.767 115.700 0.001 0.000 2.610 2 S HA 0.409 4.878 4.470 -0.001 0.000 0.273 2 S C 0.689 175.281 174.600 -0.012 0.000 1.274 2 S CA 0.105 58.304 58.200 -0.002 0.000 1.023 2 S CB 1.675 64.875 63.200 -0.001 0.000 0.962 2 S HN 0.733 nan 8.310 nan 0.000 0.523 3 S N 2.067 117.759 115.700 -0.012 0.000 2.400 3 S HA -0.104 4.365 4.470 -0.001 0.000 0.232 3 S C 1.585 176.175 174.600 -0.016 0.000 1.025 3 S CA 1.711 59.900 58.200 -0.019 0.000 0.993 3 S CB -0.425 62.765 63.200 -0.017 0.000 0.808 3 S HN 0.851 nan 8.310 nan 0.000 0.478 4 E N 0.721 120.914 120.200 -0.011 0.000 2.122 4 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 4 E C 1.975 178.566 176.600 -0.015 0.000 0.977 4 E CA 0.629 57.023 56.400 -0.010 0.000 0.820 4 E CB -0.103 29.592 29.700 -0.008 0.000 0.770 4 E HN 0.553 nan 8.360 nan 0.000 0.462 5 E N 0.843 121.032 120.200 -0.018 0.000 2.106 5 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 5 E C 2.009 178.588 176.600 -0.035 0.000 0.984 5 E CA 0.541 56.925 56.400 -0.027 0.000 0.806 5 E CB 0.001 29.688 29.700 -0.021 0.000 0.750 5 E HN 0.077 nan 8.360 nan 0.000 0.458 6 L N 1.584 122.791 121.223 -0.027 0.000 2.027 6 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 6 L C 2.120 179.001 176.870 0.018 0.000 1.074 6 L CA 1.852 56.678 54.840 -0.023 0.000 0.745 6 L CB -0.371 41.662 42.059 -0.043 0.000 0.898 6 L HN 0.038 nan 8.230 nan 0.000 0.433 7 E N -1.208 119.005 120.200 0.021 0.000 2.160 7 E HA -0.284 4.066 4.350 -0.001 0.000 0.195 7 E C 2.116 178.751 176.600 0.059 0.000 0.991 7 E CA 1.503 57.944 56.400 0.068 0.000 0.810 7 E CB 0.041 29.761 29.700 0.032 0.000 0.742 7 E HN 0.647 nan 8.360 nan 0.000 0.466 8 Q N -0.481 119.312 119.800 -0.011 0.000 2.123 8 Q HA -0.073 4.267 4.340 -0.001 0.000 0.196 8 Q C 2.343 178.248 176.000 -0.158 0.000 0.958 8 Q CA 1.015 56.775 55.803 -0.072 0.000 0.841 8 Q CB 0.084 28.777 28.738 -0.075 0.000 0.915 8 Q HN 0.223 nan 8.270 nan 0.000 0.455 9 V N 0.545 120.352 119.914 -0.178 0.000 2.343 9 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 9 V C 1.663 177.653 176.094 -0.174 0.000 1.051 9 V CA 1.757 63.863 62.300 -0.324 0.000 1.036 9 V CB -0.474 31.206 31.823 -0.238 0.000 0.654 9 V HN 0.679 nan 8.190 nan 0.000 0.451 10 W N 0.563 121.750 121.300 -0.188 0.000 2.338 10 W HA -0.229 4.431 4.660 -0.001 0.000 0.304 10 W C 2.704 179.151 176.519 -0.121 0.000 1.212 10 W CA 2.089 59.354 57.345 -0.133 0.000 1.264 10 W CB -0.347 29.053 29.460 -0.100 0.000 1.142 10 W HN 0.514 nan 8.180 nan 0.000 0.512 11 S N 0.522 116.068 115.700 -0.256 0.000 2.436 11 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 11 S C 1.471 175.881 174.600 -0.317 0.000 1.014 11 S CA 1.212 59.211 58.200 -0.336 0.000 0.950 11 S CB -0.478 62.639 63.200 -0.137 0.000 0.784 11 S HN 0.199 nan 8.310 nan 0.000 0.504 12 N N 1.937 120.465 118.700 -0.287 0.000 2.084 12 N HA 0.059 4.798 4.740 -0.001 0.000 0.190 12 N C 1.651 177.030 175.510 -0.219 0.000 1.030 12 N CA 1.636 54.540 53.050 -0.244 0.000 0.849 12 N CB -0.545 37.692 38.487 -0.417 0.000 1.012 12 N HN 0.487 nan 8.380 nan 0.000 0.423 13 I N 1.048 121.428 120.570 -0.316 0.000 2.286 13 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 13 I C 1.955 177.801 176.117 -0.452 0.000 1.115 13 I CA 1.128 62.237 61.300 -0.319 0.000 1.392 13 I CB -0.072 37.715 38.000 -0.356 0.000 1.065 13 I HN 0.117 nan 8.210 nan 0.000 0.418 14 K N 0.352 120.357 120.400 -0.658 0.000 2.228 14 K HA -0.054 4.266 4.320 -0.001 0.000 0.202 14 K C 2.245 178.642 176.600 -0.338 0.000 1.051 14 K CA 1.500 57.438 56.287 -0.580 0.000 0.960 14 K CB -0.099 31.963 32.500 -0.729 0.000 0.743 14 K HN 0.381 nan 8.250 nan 0.000 0.458 15 S N 0.978 116.513 115.700 -0.274 0.000 2.428 15 S HA -0.087 4.383 4.470 -0.001 0.000 0.230 15 S C 1.749 176.252 174.600 -0.161 0.000 1.014 15 S CA 0.744 58.836 58.200 -0.180 0.000 0.957 15 S CB -0.017 63.101 63.200 -0.137 0.000 0.784 15 S HN 0.267 nan 8.310 nan 0.000 0.499 16 E N 1.701 121.795 120.200 -0.176 0.000 2.046 16 E HA 0.041 4.390 4.350 -0.001 0.000 0.190 16 E C 2.508 178.965 176.600 -0.238 0.000 0.982 16 E CA 0.931 57.230 56.400 -0.169 0.000 0.800 16 E CB -0.454 29.162 29.700 -0.140 0.000 0.756 16 E HN 0.661 nan 8.360 nan 0.000 0.449 17 A N 1.785 124.441 122.820 -0.274 0.000 1.873 17 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 17 A C 2.060 179.485 177.584 -0.264 0.000 1.193 17 A CA 1.805 53.650 52.037 -0.319 0.000 0.629 17 A CB -0.616 18.238 19.000 -0.242 0.000 0.826 17 A HN 0.115 nan 8.150 nan 0.000 0.447 18 R N -0.562 119.831 120.500 -0.179 0.000 2.096 18 R HA -0.187 4.153 4.340 -0.001 0.000 0.240 18 R C 2.467 178.702 176.300 -0.108 0.000 1.139 18 R CA 1.480 57.514 56.100 -0.110 0.000 0.952 18 R CB -0.661 29.584 30.300 -0.092 0.000 0.854 18 R HN 0.535 nan 8.270 nan 0.000 0.436 19 A N 1.335 124.075 122.820 -0.133 0.000 1.933 19 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 19 A C 2.252 179.751 177.584 -0.141 0.000 1.175 19 A CA 1.133 53.103 52.037 -0.111 0.000 0.628 19 A CB -0.500 18.437 19.000 -0.105 0.000 0.814 19 A HN 0.171 nan 8.150 nan 0.000 0.444 20 L N -0.772 120.284 121.223 -0.277 0.000 1.994 20 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 20 L C 3.143 179.885 176.870 -0.212 0.000 1.071 20 L CA 1.217 55.794 54.840 -0.438 0.000 0.745 20 L CB -0.656 40.722 42.059 -1.135 0.000 0.892 20 L HN 0.428 nan 8.230 nan 0.000 0.431 21 A N -0.407 122.337 122.820 -0.127 0.000 1.948 21 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 21 A C 2.174 179.835 177.584 0.128 0.000 1.177 21 A CA 2.014 54.167 52.037 0.194 0.000 0.636 21 A CB -0.523 18.585 19.000 0.180 0.000 0.815 21 A HN 0.503 nan 8.150 nan 0.000 0.449 22 E N -1.005 119.221 120.200 0.044 0.000 2.152 22 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 22 E C 2.055 178.683 176.600 0.047 0.000 0.983 22 E CA 1.289 57.712 56.400 0.038 0.000 0.818 22 E CB -0.214 29.491 29.700 0.008 0.000 0.758 22 E HN 0.919 nan 8.360 nan 0.000 0.467 23 C N -0.295 119.031 119.300 0.044 0.000 2.673 23 C HA 0.213 4.672 4.460 -0.001 0.000 0.264 23 C C 0.942 175.987 174.990 0.091 0.000 1.304 23 C CA -0.472 58.576 59.018 0.049 0.000 1.727 23 C CB -0.030 27.724 27.740 0.023 0.000 1.932 23 C HN -0.009 nan 8.230 nan 0.000 0.563 24 E N 1.112 121.406 120.200 0.156 0.000 3.132 24 E HA 0.387 4.736 4.350 -0.001 0.000 0.241 24 E C -1.973 174.753 176.600 0.209 0.000 1.196 24 E CA -2.046 54.474 56.400 0.199 0.000 0.869 24 E CB 0.727 30.606 29.700 0.298 0.000 1.387 24 E HN 0.118 nan 8.360 nan 0.000 0.393 25 P HA -0.202 nan 4.420 nan 0.000 0.218 25 P C 1.199 178.554 177.300 0.092 0.000 1.146 25 P CA 1.120 64.285 63.100 0.107 0.000 0.820 25 P CB 0.137 31.878 31.700 0.069 0.000 0.778 26 M N -2.152 117.498 119.600 0.082 0.000 2.296 26 M HA -0.015 4.464 4.480 -0.001 0.000 0.265 26 M C 1.667 177.985 176.300 0.030 0.000 1.064 26 M CA 1.421 56.748 55.300 0.045 0.000 1.109 26 M CB -1.007 31.609 32.600 0.027 0.000 1.396 26 M HN 0.063 nan 8.290 nan 0.000 0.430 27 L N -1.499 119.762 121.223 0.063 0.000 2.766 27 L HA 0.264 4.604 4.340 -0.001 0.000 0.242 27 L C 2.321 179.181 176.870 -0.016 0.000 1.136 27 L CA -0.164 54.629 54.840 -0.077 0.000 0.933 27 L CB -0.478 41.420 42.059 -0.269 0.000 1.241 27 L HN 0.100 nan 8.230 nan 0.000 0.522 28 A N 0.527 123.475 122.820 0.214 0.000 1.869 28 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 28 A C 2.453 180.166 177.584 0.215 0.000 1.203 28 A CA 2.611 54.822 52.037 0.289 0.000 0.638 28 A CB -0.704 18.408 19.000 0.187 0.000 0.831 28 A HN 0.369 nan 8.150 nan 0.000 0.450 29 S N -1.355 114.422 115.700 0.128 0.000 2.419 29 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 29 S C 1.591 176.293 174.600 0.171 0.000 1.016 29 S CA 1.343 59.608 58.200 0.109 0.000 0.974 29 S CB -0.474 62.764 63.200 0.062 0.000 0.786 29 S HN 0.615 nan 8.310 nan 0.000 0.492 30 F N 1.959 121.882 119.950 -0.046 0.000 2.113 30 F HA -0.016 4.510 4.527 -0.001 0.000 0.297 30 F C 1.560 177.340 175.800 -0.032 0.000 1.103 30 F CA 0.972 58.916 58.000 -0.094 0.000 1.248 30 F CB -0.595 38.229 39.000 -0.294 0.000 0.999 30 F HN 0.115 nan 8.300 nan 0.000 0.475 31 F N -0.066 119.864 119.950 -0.033 0.000 2.171 31 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 31 F C 2.865 178.586 175.800 -0.132 0.000 1.090 31 F CA 1.746 59.639 58.000 -0.180 0.000 1.293 31 F CB -1.490 37.499 39.000 -0.018 0.000 1.013 31 F HN 0.196 nan 8.300 nan 0.000 0.486 32 H N 0.156 119.257 119.070 0.052 0.000 2.326 32 H HA -0.041 4.515 4.556 -0.001 0.000 0.301 32 H C 2.124 177.370 175.328 -0.138 0.000 1.081 32 H CA 1.618 57.651 56.048 -0.025 0.000 1.334 32 H CB -0.121 29.643 29.762 0.003 0.000 1.385 32 H HN 0.209 nan 8.280 nan 0.000 0.504 33 A N -0.511 122.333 122.820 0.040 0.000 2.067 33 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 33 A C 2.444 179.734 177.584 -0.489 0.000 1.156 33 A CA 1.427 53.382 52.037 -0.138 0.000 0.683 33 A CB -0.386 18.662 19.000 0.080 0.000 0.808 33 A HN 0.471 nan 8.150 nan 0.000 0.455 34 T N -0.799 113.585 114.554 -0.284 0.000 2.983 34 T HA 0.245 4.595 4.350 -0.001 0.000 0.250 34 T C 1.564 176.314 174.700 0.085 0.000 1.037 34 T CA 1.155 63.157 62.100 -0.162 0.000 1.142 34 T CB -0.074 68.635 68.868 -0.265 0.000 0.876 34 T HN 0.314 nan 8.240 nan 0.000 0.455 35 L N -0.590 120.627 121.223 -0.009 0.000 2.777 35 L HA 0.371 4.711 4.340 -0.001 0.000 0.172 35 L C 2.146 179.009 176.870 -0.012 0.000 1.179 35 L CA 0.034 54.944 54.840 0.117 0.000 0.859 35 L CB -0.542 41.494 42.059 -0.038 0.000 1.269 35 L HN 0.040 nan 8.230 nan 0.000 0.511 36 L N 1.011 122.127 121.223 -0.179 0.000 2.054 36 L HA -0.324 4.015 4.340 -0.001 0.000 0.220 36 L C 2.545 179.223 176.870 -0.320 0.000 1.081 36 L CA 1.941 56.619 54.840 -0.269 0.000 0.780 36 L CB -0.520 41.334 42.059 -0.343 0.000 0.893 36 L HN 0.344 nan 8.230 nan 0.000 0.438 37 K N -1.268 118.822 120.400 -0.518 0.000 2.432 37 K HA -0.061 4.258 4.320 -0.001 0.000 0.196 37 K C 0.357 176.741 176.600 -0.361 0.000 1.038 37 K CA 0.220 56.199 56.287 -0.513 0.000 0.986 37 K CB 0.175 32.311 32.500 -0.606 0.000 0.782 37 K HN 0.316 nan 8.250 nan 0.000 0.485 38 H N 0.662 119.722 119.070 -0.016 0.000 2.483 38 H HA 0.061 4.616 4.556 -0.001 0.000 0.338 38 H C 0.326 175.782 175.328 0.213 0.000 1.152 38 H CA -0.104 55.980 56.048 0.060 0.000 1.264 38 H CB 1.644 31.430 29.762 0.041 0.000 1.510 38 H HN 0.270 nan 8.280 nan 0.000 0.530 39 E N 0.540 120.864 120.200 0.208 0.000 2.501 39 E HA 0.086 4.436 4.350 -0.001 0.000 0.200 39 E C -0.695 175.861 176.600 -0.074 0.000 1.016 39 E CA -0.469 56.055 56.400 0.206 0.000 0.921 39 E CB -0.040 29.716 29.700 0.092 0.000 1.034 39 E HN 0.649 nan 8.360 nan 0.000 0.468 40 N N -0.943 117.335 118.700 -0.703 0.000 3.171 40 N HA 0.018 4.758 4.740 -0.001 0.000 0.239 40 N C -0.060 174.298 175.510 -1.919 0.000 1.275 40 N CA -0.783 51.370 53.050 -1.494 0.000 0.920 40 N CB 0.748 38.853 38.487 -0.637 0.000 1.554 40 N HN -0.053 nan 8.380 nan 0.000 0.504 41 L N 1.153 121.373 121.223 -1.672 0.000 2.021 41 L HA 0.067 4.407 4.340 -0.001 0.000 0.215 41 L C 2.037 178.561 176.870 -0.576 0.000 1.074 41 L CA 2.807 57.102 54.840 -0.909 0.000 0.760 41 L CB -1.197 40.667 42.059 -0.326 0.000 0.889 41 L HN 0.950 nan 8.230 nan 0.000 0.433 42 G N -1.671 106.821 108.800 -0.512 0.000 2.442 42 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.219 42 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.219 42 G C 1.579 176.358 174.900 -0.203 0.000 1.141 42 G CA 1.233 46.092 45.100 -0.402 0.000 0.763 42 G HN 0.619 nan 8.290 nan 0.000 0.554 43 S N 0.385 115.903 115.700 -0.303 0.000 2.458 43 S HA 0.413 4.882 4.470 -0.001 0.000 0.223 43 S C 2.502 176.794 174.600 -0.514 0.000 1.019 43 S CA 1.071 59.101 58.200 -0.284 0.000 0.937 43 S CB -0.047 63.005 63.200 -0.246 0.000 0.788 43 S HN 0.505 nan 8.310 nan 0.000 0.511 44 A N 1.676 124.157 122.820 -0.565 0.000 1.930 44 A HA 0.196 4.516 4.320 -0.001 0.000 0.217 44 A C 2.149 179.715 177.584 -0.030 0.000 1.175 44 A CA 1.252 53.065 52.037 -0.374 0.000 0.627 44 A CB -0.736 18.252 19.000 -0.021 0.000 0.815 44 A HN 0.496 nan 8.150 nan 0.000 0.443 45 L N 0.631 121.852 121.223 -0.003 0.000 2.109 45 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 45 L C 2.783 179.767 176.870 0.189 0.000 1.086 45 L CA 2.497 57.427 54.840 0.151 0.000 0.760 45 L CB -0.459 41.676 42.059 0.126 0.000 0.910 45 L HN 0.493 nan 8.230 nan 0.000 0.437 46 S N -1.833 113.973 115.700 0.176 0.000 2.368 46 S HA -0.263 4.207 4.470 -0.001 0.000 0.224 46 S C 2.106 176.750 174.600 0.073 0.000 1.029 46 S CA 1.053 59.306 58.200 0.089 0.000 0.988 46 S CB -1.202 62.010 63.200 0.020 0.000 0.838 46 S HN 0.516 nan 8.310 nan 0.000 0.462 47 Y N 2.469 122.744 120.300 -0.041 0.000 2.030 47 Y HA -0.158 4.391 4.550 -0.001 0.000 0.274 47 Y C 2.163 178.100 175.900 0.061 0.000 1.153 47 Y CA 1.849 59.959 58.100 0.016 0.000 1.115 47 Y CB -0.609 37.868 38.460 0.029 0.000 0.969 47 Y HN 0.229 nan 8.280 nan 0.000 0.488 48 I N -0.408 120.300 120.570 0.229 0.000 2.163 48 I HA -0.357 3.812 4.170 -0.001 0.000 0.243 48 I C 2.429 178.571 176.117 0.042 0.000 1.085 48 I CA 1.370 62.761 61.300 0.153 0.000 1.347 48 I CB -0.532 37.600 38.000 0.221 0.000 1.044 48 I HN 0.290 nan 8.210 nan 0.000 0.408 49 L N 0.411 121.678 121.223 0.072 0.000 2.131 49 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 49 L C 2.820 179.703 176.870 0.022 0.000 1.092 49 L CA 1.320 56.194 54.840 0.058 0.000 0.759 49 L CB -0.658 41.450 42.059 0.081 0.000 0.903 49 L HN 0.287 nan 8.230 nan 0.000 0.435 50 A N 0.158 122.964 122.820 -0.023 0.000 1.873 50 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 50 A C 1.949 179.497 177.584 -0.060 0.000 1.186 50 A CA 1.583 53.589 52.037 -0.052 0.000 0.616 50 A CB -0.495 18.450 19.000 -0.093 0.000 0.823 50 A HN 0.406 nan 8.150 nan 0.000 0.442 51 N N -0.354 118.285 118.700 -0.103 0.000 2.364 51 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 51 N C 1.507 177.017 175.510 0.000 0.000 1.022 51 N CA 1.366 54.375 53.050 -0.069 0.000 0.883 51 N CB -0.176 38.261 38.487 -0.084 0.000 0.965 51 N HN 0.437 nan 8.380 nan 0.000 0.438 52 K N 0.109 120.526 120.400 0.027 0.000 2.098 52 K HA 0.155 4.474 4.320 -0.001 0.000 0.203 52 K C 1.091 177.736 176.600 0.074 0.000 1.051 52 K CA 0.432 56.787 56.287 0.113 0.000 0.957 52 K CB 0.032 32.632 32.500 0.166 0.000 0.738 52 K HN -0.053 nan 8.250 nan 0.000 0.447 53 L N 0.711 121.958 121.223 0.041 0.000 2.591 53 L HA 0.314 4.653 4.340 -0.001 0.000 0.228 53 L C 0.191 177.048 176.870 -0.022 0.000 1.133 53 L CA -0.015 54.813 54.840 -0.021 0.000 0.880 53 L CB -1.058 41.013 42.059 0.020 0.000 1.033 53 L HN 0.013 nan 8.230 nan 0.000 0.450 54 A N 0.682 123.494 122.820 -0.013 0.000 2.531 54 A HA 0.350 4.669 4.320 -0.001 0.000 0.236 54 A C 0.405 177.988 177.584 -0.003 0.000 1.062 54 A CA 0.267 52.302 52.037 -0.004 0.000 0.760 54 A CB -0.043 18.949 19.000 -0.013 0.000 0.995 54 A HN 0.362 nan 8.150 nan 0.000 0.501 55 N N 1.564 120.279 118.700 0.025 0.000 2.516 55 N HA 0.305 5.044 4.740 -0.001 0.000 0.268 55 N C -2.774 172.762 175.510 0.044 0.000 1.096 55 N CA -1.538 51.533 53.050 0.037 0.000 0.954 55 N CB 1.805 40.338 38.487 0.078 0.000 1.676 55 N HN 0.035 nan 8.380 nan 0.000 0.490 56 P HA -0.013 nan 4.420 nan 0.000 0.218 56 P C 1.421 178.734 177.300 0.022 0.000 1.146 56 P CA 1.072 64.184 63.100 0.020 0.000 0.813 56 P CB 0.402 32.111 31.700 0.015 0.000 0.778 57 I N -2.501 118.098 120.570 0.048 0.000 2.315 57 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 57 I C 1.532 177.634 176.117 -0.025 0.000 1.117 57 I CA 1.173 62.486 61.300 0.022 0.000 1.404 57 I CB -0.025 38.025 38.000 0.082 0.000 1.071 57 I HN -0.019 nan 8.210 nan 0.000 0.419 58 M N 1.012 120.632 119.600 0.033 0.000 2.150 58 M HA 0.371 4.850 4.480 -0.001 0.000 0.255 58 M C -2.765 173.557 176.300 0.035 0.000 0.963 58 M CA -1.800 53.505 55.300 0.008 0.000 1.033 58 M CB 1.889 34.487 32.600 -0.003 0.000 2.007 58 M HN -0.303 nan 8.290 nan 0.000 0.462 59 P HA 0.310 nan 4.420 nan 0.000 0.276 59 P C 0.033 177.330 177.300 -0.004 0.000 1.252 59 P CA -0.150 62.953 63.100 0.004 0.000 0.802 59 P CB 0.604 32.302 31.700 -0.003 0.000 1.035 60 A N 1.541 124.350 122.820 -0.018 0.000 1.884 60 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 60 A C 2.145 179.703 177.584 -0.043 0.000 1.197 60 A CA 1.892 53.904 52.037 -0.041 0.000 0.637 60 A CB -1.860 17.096 19.000 -0.073 0.000 0.827 60 A HN 0.623 nan 8.150 nan 0.000 0.450 61 I N -0.823 119.728 120.570 -0.032 0.000 2.423 61 I HA -0.294 3.876 4.170 -0.001 0.000 0.254 61 I C 2.622 178.730 176.117 -0.014 0.000 1.151 61 I CA 1.145 62.435 61.300 -0.018 0.000 1.421 61 I CB -0.092 37.907 38.000 -0.002 0.000 1.079 61 I HN 0.395 nan 8.210 nan 0.000 0.431 62 A N 0.484 123.295 122.820 -0.015 0.000 1.874 62 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 62 A C 2.159 179.733 177.584 -0.017 0.000 1.189 62 A CA 1.005 53.033 52.037 -0.015 0.000 0.615 62 A CB -0.631 18.360 19.000 -0.015 0.000 0.830 62 A HN 0.411 nan 8.150 nan 0.000 0.443 63 I N -0.811 119.750 120.570 -0.014 0.000 2.361 63 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 63 I C 2.653 178.742 176.117 -0.047 0.000 1.133 63 I CA 1.201 62.492 61.300 -0.014 0.000 1.413 63 I CB -0.223 37.779 38.000 0.003 0.000 1.073 63 I HN 0.328 nan 8.210 nan 0.000 0.424 64 R N 0.933 121.404 120.500 -0.049 0.000 2.120 64 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 64 R C 2.029 178.280 176.300 -0.082 0.000 1.123 64 R CA 1.328 57.390 56.100 -0.063 0.000 0.975 64 R CB 0.008 30.290 30.300 -0.031 0.000 0.866 64 R HN 0.444 nan 8.270 nan 0.000 0.446 65 E N -0.405 119.759 120.200 -0.059 0.000 2.072 65 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 65 E C 1.985 178.529 176.600 -0.093 0.000 0.982 65 E CA 1.379 57.742 56.400 -0.061 0.000 0.803 65 E CB 0.090 29.772 29.700 -0.030 0.000 0.755 65 E HN 0.160 nan 8.360 nan 0.000 0.453 66 V N 1.272 121.141 119.914 -0.076 0.000 2.343 66 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 66 V C 2.424 178.391 176.094 -0.212 0.000 1.051 66 V CA 1.277 63.537 62.300 -0.067 0.000 1.036 66 V CB -0.473 31.352 31.823 0.004 0.000 0.654 66 V HN 0.102 nan 8.190 nan 0.000 0.451 67 V N -0.015 119.734 119.914 -0.276 0.000 2.343 67 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 67 V C 2.446 178.059 176.094 -0.802 0.000 1.051 67 V CA 2.074 64.046 62.300 -0.546 0.000 1.036 67 V CB -0.615 30.933 31.823 -0.459 0.000 0.654 67 V HN 0.620 nan 8.190 nan 0.000 0.451 68 E N -0.221 119.703 120.200 -0.460 0.000 2.107 68 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 68 E C 2.218 178.643 176.600 -0.291 0.000 0.982 68 E CA 1.093 57.299 56.400 -0.322 0.000 0.809 68 E CB -0.087 29.530 29.700 -0.138 0.000 0.756 68 E HN 0.731 nan 8.360 nan 0.000 0.459 69 E N 1.183 121.216 120.200 -0.277 0.000 2.118 69 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 69 E C 1.980 178.221 176.600 -0.599 0.000 0.992 69 E CA 1.227 57.468 56.400 -0.264 0.000 0.804 69 E CB -0.050 29.585 29.700 -0.108 0.000 0.741 69 E HN 0.210 nan 8.360 nan 0.000 0.458 70 A N 0.157 122.408 122.820 -0.948 0.000 1.873 70 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 70 A C 1.923 179.009 177.584 -0.830 0.000 1.186 70 A CA 1.332 52.397 52.037 -1.621 0.000 0.616 70 A CB -0.861 17.404 19.000 -1.224 0.000 0.823 70 A HN 0.422 nan 8.150 nan 0.000 0.442 71 Y N 0.588 120.591 120.300 -0.496 0.000 2.274 71 Y HA -0.159 4.391 4.550 -0.001 0.000 0.290 71 Y C 2.525 178.281 175.900 -0.239 0.000 1.145 71 Y CA 1.271 59.185 58.100 -0.310 0.000 1.203 71 Y CB -0.497 37.830 38.460 -0.221 0.000 0.984 71 Y HN 0.582 nan 8.280 nan 0.000 0.533 72 R N -1.215 119.242 120.500 -0.072 0.000 2.297 72 R HA 0.087 4.426 4.340 -0.001 0.000 0.197 72 R C 1.982 178.257 176.300 -0.042 0.000 0.943 72 R CA 0.980 57.051 56.100 -0.048 0.000 1.038 72 R CB -0.315 29.962 30.300 -0.039 0.000 0.957 72 R HN 0.078 nan 8.270 nan 0.000 0.484 73 S N 0.255 115.895 115.700 -0.100 0.000 2.456 73 S HA -0.049 4.421 4.470 -0.001 0.000 0.224 73 S C -0.092 174.553 174.600 0.076 0.000 1.035 73 S CA 0.475 58.701 58.200 0.043 0.000 0.940 73 S CB 0.201 63.548 63.200 0.245 0.000 0.799 73 S HN 0.449 nan 8.310 nan 0.000 0.508 74 D N 0.277 120.664 120.400 -0.022 0.000 2.330 74 D HA 0.561 5.200 4.640 -0.001 0.000 0.249 74 D C 0.189 176.506 176.300 0.028 0.000 1.306 74 D CA -0.060 53.974 54.000 0.058 0.000 0.956 74 D CB 1.132 42.024 40.800 0.155 0.000 1.261 74 D HN 0.113 nan 8.370 nan 0.000 0.544 75 A N 2.802 125.637 122.820 0.025 0.000 2.167 75 A HA -0.077 4.243 4.320 -0.001 0.000 0.214 75 A C 1.726 179.294 177.584 -0.026 0.000 1.151 75 A CA 0.842 52.860 52.037 -0.031 0.000 0.735 75 A CB -0.646 18.332 19.000 -0.037 0.000 0.802 75 A HN 0.724 nan 8.150 nan 0.000 0.467 76 H N -0.176 118.872 119.070 -0.036 0.000 2.489 76 H HA -0.048 4.508 4.556 -0.001 0.000 0.295 76 H C 1.776 177.080 175.328 -0.040 0.000 1.082 76 H CA 1.949 57.982 56.048 -0.025 0.000 1.295 76 H CB -0.295 29.476 29.762 0.014 0.000 1.380 76 H HN 0.448 nan 8.280 nan 0.000 0.548 77 M N -0.681 118.901 119.600 -0.030 0.000 2.202 77 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 77 M C 1.804 177.960 176.300 -0.241 0.000 1.063 77 M CA 1.457 56.709 55.300 -0.080 0.000 1.097 77 M CB -0.053 32.566 32.600 0.030 0.000 1.382 77 M HN 0.357 nan 8.290 nan 0.000 0.413 78 I N -1.213 119.150 120.570 -0.345 0.000 2.406 78 I HA -0.168 4.001 4.170 -0.001 0.000 0.249 78 I C 2.234 178.192 176.117 -0.265 0.000 1.122 78 I CA 0.493 61.555 61.300 -0.396 0.000 1.431 78 I CB -0.363 37.352 38.000 -0.474 0.000 1.087 78 I HN -0.002 nan 8.210 nan 0.000 0.424 79 V N 0.350 120.096 119.914 -0.279 0.000 2.255 79 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 79 V C 2.603 178.538 176.094 -0.265 0.000 1.051 79 V CA 2.302 64.439 62.300 -0.270 0.000 1.018 79 V CB -0.841 30.772 31.823 -0.350 0.000 0.641 79 V HN 0.379 nan 8.190 nan 0.000 0.445 80 S N 0.072 115.549 115.700 -0.372 0.000 2.378 80 S HA -0.322 4.148 4.470 -0.001 0.000 0.229 80 S C 2.189 176.752 174.600 -0.062 0.000 1.052 80 S CA 1.855 59.932 58.200 -0.204 0.000 1.084 80 S CB -0.665 62.448 63.200 -0.145 0.000 0.950 80 S HN 0.705 nan 8.310 nan 0.000 0.440 81 A N 1.127 123.915 122.820 -0.053 0.000 1.933 81 A HA 0.086 4.405 4.320 -0.001 0.000 0.218 81 A C 2.327 180.008 177.584 0.161 0.000 1.175 81 A CA 1.806 53.896 52.037 0.089 0.000 0.628 81 A CB -0.991 18.044 19.000 0.058 0.000 0.814 81 A HN 0.551 nan 8.150 nan 0.000 0.444 82 A N -0.356 122.485 122.820 0.036 0.000 1.898 82 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 82 A C 2.249 179.859 177.584 0.045 0.000 1.181 82 A CA 1.431 53.486 52.037 0.031 0.000 0.620 82 A CB -0.424 18.561 19.000 -0.025 0.000 0.819 82 A HN 0.511 nan 8.150 nan 0.000 0.442 83 R N -0.587 119.929 120.500 0.026 0.000 2.189 83 R HA -0.072 4.268 4.340 -0.001 0.000 0.218 83 R C 1.141 177.483 176.300 0.071 0.000 1.074 83 R CA 1.126 57.248 56.100 0.037 0.000 0.991 83 R CB -0.200 30.109 30.300 0.015 0.000 0.883 83 R HN 0.472 nan 8.270 nan 0.000 0.457 84 D N 0.682 121.153 120.400 0.118 0.000 2.149 84 D HA -0.079 4.560 4.640 -0.001 0.000 0.201 84 D C 1.846 178.248 176.300 0.169 0.000 0.972 84 D CA 0.922 55.031 54.000 0.182 0.000 0.835 84 D CB -0.007 40.965 40.800 0.286 0.000 0.966 84 D HN 0.186 nan 8.370 nan 0.000 0.476 85 I N 0.618 121.266 120.570 0.130 0.000 2.226 85 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 85 I C 2.360 178.499 176.117 0.037 0.000 1.100 85 I CA 0.658 61.936 61.300 -0.037 0.000 1.374 85 I CB -0.118 37.849 38.000 -0.056 0.000 1.057 85 I HN -0.002 nan 8.210 nan 0.000 0.413 86 L N 0.490 121.765 121.223 0.087 0.000 1.994 86 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 86 L C 2.954 179.855 176.870 0.051 0.000 1.071 86 L CA 1.385 56.290 54.840 0.108 0.000 0.745 86 L CB -0.984 41.132 42.059 0.096 0.000 0.892 86 L HN 0.249 nan 8.230 nan 0.000 0.431 87 A N 0.400 123.246 122.820 0.042 0.000 1.873 87 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 87 A C 2.329 179.912 177.584 -0.002 0.000 1.269 87 A CA 2.766 54.817 52.037 0.024 0.000 0.671 87 A CB -1.267 17.753 19.000 0.034 0.000 0.842 87 A HN 0.195 nan 8.150 nan 0.000 0.460 88 V N 0.175 120.081 119.914 -0.012 0.000 2.250 88 V HA -0.333 3.786 4.120 -0.001 0.000 0.250 88 V C 2.712 178.761 176.094 -0.074 0.000 1.060 88 V CA 2.788 65.058 62.300 -0.051 0.000 1.030 88 V CB -0.957 30.819 31.823 -0.077 0.000 0.643 88 V HN 0.726 nan 8.190 nan 0.000 0.445 89 R N 0.121 120.567 120.500 -0.090 0.000 2.103 89 R HA -0.151 4.188 4.340 -0.001 0.000 0.242 89 R C 2.010 178.241 176.300 -0.115 0.000 1.142 89 R CA 1.908 57.917 56.100 -0.153 0.000 0.960 89 R CB -0.710 29.441 30.300 -0.248 0.000 0.858 89 R HN 0.529 nan 8.270 nan 0.000 0.439 90 L N -0.607 120.581 121.223 -0.057 0.000 2.068 90 L HA -0.004 4.335 4.340 -0.001 0.000 0.204 90 L C 2.438 179.288 176.870 -0.032 0.000 1.076 90 L CA 1.473 56.292 54.840 -0.036 0.000 0.753 90 L CB -0.268 41.789 42.059 -0.004 0.000 0.910 90 L HN 0.201 nan 8.230 nan 0.000 0.439 91 R N -0.831 119.652 120.500 -0.028 0.000 2.200 91 R HA -0.018 4.321 4.340 -0.001 0.000 0.208 91 R C 0.158 176.439 176.300 -0.031 0.000 1.033 91 R CA 0.306 56.393 56.100 -0.022 0.000 1.000 91 R CB -0.053 30.238 30.300 -0.015 0.000 0.906 91 R HN 0.115 nan 8.270 nan 0.000 0.462 92 D N 0.651 121.022 120.400 -0.049 0.000 2.392 92 D HA 0.147 4.786 4.640 -0.001 0.000 0.228 92 D C -1.875 174.394 176.300 -0.051 0.000 1.074 92 D CA -2.737 51.229 54.000 -0.056 0.000 0.838 92 D CB 1.744 42.495 40.800 -0.082 0.000 1.067 92 D HN -0.209 nan 8.370 nan 0.000 0.511 93 P HA -0.086 nan 4.420 nan 0.000 0.218 93 P C 0.904 178.186 177.300 -0.030 0.000 1.148 93 P CA 0.907 63.990 63.100 -0.029 0.000 0.822 93 P CB 0.210 31.902 31.700 -0.013 0.000 0.784 94 A N -0.983 121.822 122.820 -0.025 0.000 2.168 94 A HA 0.030 4.349 4.320 -0.001 0.000 0.215 94 A C 1.026 178.592 177.584 -0.029 0.000 1.152 94 A CA 0.682 52.710 52.037 -0.016 0.000 0.716 94 A CB -0.661 18.341 19.000 0.004 0.000 0.794 94 A HN 0.102 nan 8.150 nan 0.000 0.465 95 V N 2.170 122.053 119.914 -0.052 0.000 2.311 95 V HA 0.204 4.323 4.120 -0.001 0.000 0.275 95 V C -0.477 175.555 176.094 -0.104 0.000 1.022 95 V CA -0.213 62.044 62.300 -0.071 0.000 0.830 95 V CB 1.195 32.965 31.823 -0.089 0.000 1.012 95 V HN 0.606 nan 8.190 nan 0.000 0.452 96 D N 3.551 123.890 120.400 -0.102 0.000 2.643 96 D HA 0.217 4.856 4.640 -0.001 0.000 0.244 96 D C 0.012 176.196 176.300 -0.194 0.000 1.257 96 D CA -0.267 53.649 54.000 -0.140 0.000 0.831 96 D CB 0.354 41.097 40.800 -0.095 0.000 1.043 96 D HN 0.419 nan 8.370 nan 0.000 0.488 97 K N -0.201 120.064 120.400 -0.225 0.000 2.543 97 K HA 0.174 4.494 4.320 -0.001 0.000 0.255 97 K C -0.475 175.970 176.600 -0.259 0.000 0.934 97 K CA -0.725 55.418 56.287 -0.239 0.000 0.810 97 K CB 1.526 33.962 32.500 -0.106 0.000 1.315 97 K HN -0.237 nan 8.250 nan 0.000 0.433 98 Y N 0.370 120.610 120.300 -0.101 0.000 2.293 98 Y HA -0.232 4.317 4.550 -0.001 0.000 0.291 98 Y C 2.538 178.346 175.900 -0.154 0.000 1.137 98 Y CA 1.716 59.744 58.100 -0.121 0.000 1.202 98 Y CB -0.079 38.318 38.460 -0.105 0.000 0.990 98 Y HN 0.658 nan 8.280 nan 0.000 0.537 99 S N -1.544 114.156 115.700 -0.000 0.000 2.453 99 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 99 S C 2.107 176.634 174.600 -0.122 0.000 1.005 99 S CA 1.154 59.310 58.200 -0.073 0.000 0.949 99 S CB -0.993 62.148 63.200 -0.098 0.000 0.774 99 S HN 0.537 nan 8.310 nan 0.000 0.510 100 T N 2.535 117.042 114.554 -0.078 0.000 2.708 100 T HA 0.039 4.389 4.350 -0.001 0.000 0.266 100 T C -0.805 173.839 174.700 -0.092 0.000 1.037 100 T CA 1.254 63.351 62.100 -0.005 0.000 1.146 100 T CB -1.428 67.506 68.868 0.111 0.000 0.865 100 T HN 0.339 nan 8.240 nan 0.000 0.435 101 P HA 0.003 nan 4.420 nan 0.000 0.216 101 P C 1.674 178.579 177.300 -0.658 0.000 1.150 101 P CA 0.732 63.581 63.100 -0.419 0.000 0.837 101 P CB -0.237 31.125 31.700 -0.563 0.000 0.786 102 L N -1.622 119.266 121.223 -0.559 0.000 2.095 102 L HA -0.024 4.315 4.340 -0.001 0.000 0.204 102 L C 2.111 179.060 176.870 0.131 0.000 1.080 102 L CA 1.599 56.261 54.840 -0.296 0.000 0.759 102 L CB -0.986 40.990 42.059 -0.139 0.000 0.914 102 L HN -0.167 nan 8.230 nan 0.000 0.439 103 L N -1.813 119.362 121.223 -0.080 0.000 2.072 103 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 103 L C 1.762 178.692 176.870 0.099 0.000 1.079 103 L CA 1.042 55.782 54.840 -0.166 0.000 0.752 103 L CB -0.373 41.185 42.059 -0.835 0.000 0.906 103 L HN 0.277 nan 8.230 nan 0.000 0.436 104 Y N -1.581 118.899 120.300 0.300 0.000 2.589 104 Y HA 0.300 4.850 4.550 -0.001 0.000 0.271 104 Y C 0.751 176.743 175.900 0.153 0.000 1.107 104 Y CA -1.089 57.169 58.100 0.264 0.000 1.273 104 Y CB -0.001 38.559 38.460 0.167 0.000 1.266 104 Y HN -0.151 nan 8.280 nan 0.000 0.504 105 L N 3.457 124.720 121.223 0.067 0.000 2.315 105 L HA 0.197 4.536 4.340 -0.001 0.000 0.283 105 L C 1.444 178.227 176.870 -0.145 0.000 1.089 105 L CA -0.210 54.615 54.840 -0.025 0.000 0.833 105 L CB 1.007 43.031 42.059 -0.057 0.000 1.170 105 L HN 0.227 nan 8.230 nan 0.000 0.442 106 K N 2.293 122.662 120.400 -0.051 0.000 2.211 106 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 106 K C 1.631 178.109 176.600 -0.204 0.000 1.050 106 K CA 1.211 57.370 56.287 -0.213 0.000 0.945 106 K CB -0.163 32.232 32.500 -0.175 0.000 0.732 106 K HN 0.707 nan 8.250 nan 0.000 0.451 107 G N 1.227 109.982 108.800 -0.075 0.000 2.418 107 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 107 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 107 G C 1.265 176.144 174.900 -0.036 0.000 1.158 107 G CA 0.606 45.686 45.100 -0.033 0.000 0.771 107 G HN 0.401 nan 8.290 nan 0.000 0.545 108 F N 1.182 121.011 119.950 -0.201 0.000 2.113 108 F HA 0.015 4.542 4.527 -0.001 0.000 0.297 108 F C 2.654 178.356 175.800 -0.162 0.000 1.103 108 F CA 1.849 59.729 58.000 -0.200 0.000 1.248 108 F CB -0.369 38.468 39.000 -0.272 0.000 0.999 108 F HN 0.305 nan 8.300 nan 0.000 0.475 109 H N -0.370 118.633 119.070 -0.111 0.000 2.352 109 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 109 H C 2.380 177.601 175.328 -0.178 0.000 1.097 109 H CA 1.069 56.988 56.048 -0.214 0.000 1.311 109 H CB -0.395 29.195 29.762 -0.287 0.000 1.377 109 H HN 0.389 nan 8.280 nan 0.000 0.504 110 A N 1.064 123.849 122.820 -0.059 0.000 1.877 110 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 110 A C 2.225 179.850 177.584 0.069 0.000 1.186 110 A CA 1.273 53.365 52.037 0.092 0.000 0.620 110 A CB -0.694 18.366 19.000 0.101 0.000 0.822 110 A HN 0.275 nan 8.150 nan 0.000 0.443 111 L N -0.202 121.000 121.223 -0.034 0.000 1.990 111 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 111 L C 2.536 179.425 176.870 0.031 0.000 1.072 111 L CA 2.382 57.212 54.840 -0.017 0.000 0.755 111 L CB -0.877 41.107 42.059 -0.124 0.000 0.889 111 L HN 0.429 nan 8.230 nan 0.000 0.432 112 Q N -0.748 118.956 119.800 -0.159 0.000 2.123 112 Q HA -0.007 4.332 4.340 -0.001 0.000 0.199 112 Q C 2.335 178.353 176.000 0.030 0.000 0.966 112 Q CA 1.524 57.267 55.803 -0.099 0.000 0.845 112 Q CB -0.990 27.622 28.738 -0.209 0.000 0.907 112 Q HN 0.590 nan 8.270 nan 0.000 0.439 113 A N 0.814 123.678 122.820 0.073 0.000 1.908 113 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 113 A C 2.069 179.723 177.584 0.117 0.000 1.181 113 A CA 1.689 53.797 52.037 0.117 0.000 0.627 113 A CB -1.079 18.035 19.000 0.191 0.000 0.818 113 A HN 0.453 nan 8.150 nan 0.000 0.445 114 Y N 0.765 121.092 120.300 0.045 0.000 2.151 114 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 114 Y C 2.330 178.284 175.900 0.089 0.000 1.166 114 Y CA 2.231 60.355 58.100 0.040 0.000 1.163 114 Y CB -0.448 38.009 38.460 -0.006 0.000 0.974 114 Y HN 0.275 nan 8.280 nan 0.000 0.511 115 R N 0.044 120.347 120.500 -0.328 0.000 2.120 115 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 115 R C 2.224 178.462 176.300 -0.104 0.000 1.123 115 R CA 1.844 57.727 56.100 -0.361 0.000 0.975 115 R CB -0.423 29.846 30.300 -0.052 0.000 0.866 115 R HN 0.445 nan 8.270 nan 0.000 0.446 116 I N -0.444 120.115 120.570 -0.018 0.000 2.546 116 I HA -0.100 4.070 4.170 -0.001 0.000 0.255 116 I C 2.358 178.566 176.117 0.151 0.000 1.163 116 I CA 1.128 62.473 61.300 0.074 0.000 1.457 116 I CB -0.187 37.822 38.000 0.016 0.000 1.092 116 I HN 0.246 nan 8.210 nan 0.000 0.434 117 G N -0.782 108.061 108.800 0.071 0.000 2.453 117 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.215 117 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.215 117 G C 1.483 176.475 174.900 0.154 0.000 1.147 117 G CA 0.389 45.562 45.100 0.121 0.000 0.802 117 G HN 0.326 nan 8.290 nan 0.000 0.535 118 H N -0.719 118.284 119.070 -0.113 0.000 2.321 118 H HA -0.124 4.431 4.556 -0.001 0.000 0.300 118 H C 2.116 177.513 175.328 0.114 0.000 1.087 118 H CA 1.977 57.975 56.048 -0.082 0.000 1.319 118 H CB -0.372 29.159 29.762 -0.385 0.000 1.379 118 H HN 0.430 nan 8.280 nan 0.000 0.501 119 W N 0.906 122.183 121.300 -0.039 0.000 2.333 119 W HA -0.202 4.457 4.660 -0.001 0.000 0.316 119 W C 2.052 178.562 176.519 -0.016 0.000 1.215 119 W CA 1.982 59.301 57.345 -0.043 0.000 1.278 119 W CB -0.685 28.769 29.460 -0.010 0.000 1.154 119 W HN 0.235 nan 8.180 nan 0.000 0.486 120 L N -0.189 121.094 121.223 0.099 0.000 2.081 120 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 120 L C 2.536 179.320 176.870 -0.142 0.000 1.080 120 L CA 1.769 56.553 54.840 -0.094 0.000 0.754 120 L CB -1.143 40.983 42.059 0.111 0.000 0.893 120 L HN 0.338 nan 8.230 nan 0.000 0.433 121 W N 0.954 122.141 121.300 -0.189 0.000 2.378 121 W HA -0.180 4.479 4.660 -0.001 0.000 0.313 121 W C 2.457 178.841 176.519 -0.226 0.000 1.197 121 W CA 1.670 58.922 57.345 -0.155 0.000 1.304 121 W CB -0.178 29.240 29.460 -0.069 0.000 1.148 121 W HN 0.155 nan 8.180 nan 0.000 0.494 122 A N 0.521 123.307 122.820 -0.056 0.000 2.076 122 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 122 A C 1.762 179.159 177.584 -0.312 0.000 1.160 122 A CA 1.381 53.314 52.037 -0.174 0.000 0.653 122 A CB -0.742 18.125 19.000 -0.222 0.000 0.801 122 A HN 0.381 nan 8.150 nan 0.000 0.455 123 Q N -0.990 118.528 119.800 -0.471 0.000 2.482 123 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 123 Q C 0.088 175.870 176.000 -0.364 0.000 0.961 123 Q CA 0.902 56.394 55.803 -0.520 0.000 0.945 123 Q CB -0.142 28.096 28.738 -0.833 0.000 1.012 123 Q HN 0.689 nan 8.270 nan 0.000 0.515 124 D N 0.522 120.708 120.400 -0.357 0.000 2.945 124 D HA -0.185 4.454 4.640 -0.001 0.000 0.225 124 D C -0.573 175.541 176.300 -0.311 0.000 1.158 124 D CA 0.546 54.333 54.000 -0.355 0.000 0.805 124 D CB -0.732 39.909 40.800 -0.264 0.000 1.098 124 D HN 0.256 nan 8.370 nan 0.000 0.426 125 R N 0.355 120.678 120.500 -0.294 0.000 4.306 125 R HA 0.215 4.555 4.340 -0.001 0.000 0.266 125 R C 1.661 177.856 176.300 -0.174 0.000 1.624 125 R CA -0.289 55.689 56.100 -0.204 0.000 1.487 125 R CB 0.380 30.582 30.300 -0.163 0.000 1.441 125 R HN 0.136 nan 8.270 nan 0.000 0.750 126 K N 0.847 121.073 120.400 -0.290 0.000 2.057 126 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 126 K C 2.058 178.619 176.600 -0.066 0.000 1.049 126 K CA 1.590 57.680 56.287 -0.329 0.000 0.931 126 K CB 0.018 32.096 32.500 -0.703 0.000 0.714 126 K HN 0.310 nan 8.250 nan 0.000 0.440 127 A N 1.204 123.983 122.820 -0.068 0.000 1.940 127 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 127 A C 2.025 179.649 177.584 0.068 0.000 1.176 127 A CA 1.337 53.377 52.037 0.005 0.000 0.631 127 A CB -0.440 18.546 19.000 -0.024 0.000 0.814 127 A HN 0.278 nan 8.150 nan 0.000 0.446 128 L N -0.822 120.431 121.223 0.050 0.000 2.240 128 L HA 0.201 4.540 4.340 -0.001 0.000 0.211 128 L C 2.440 179.416 176.870 0.177 0.000 1.106 128 L CA 1.713 56.617 54.840 0.106 0.000 0.793 128 L CB -0.800 41.287 42.059 0.046 0.000 0.927 128 L HN 0.293 nan 8.230 nan 0.000 0.446 129 A N -0.053 122.863 122.820 0.159 0.000 1.873 129 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 129 A C 2.107 179.792 177.584 0.168 0.000 1.186 129 A CA 1.741 53.900 52.037 0.204 0.000 0.616 129 A CB -0.640 18.573 19.000 0.355 0.000 0.823 129 A HN 0.375 nan 8.150 nan 0.000 0.442 130 I N -1.310 119.369 120.570 0.182 0.000 2.226 130 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 130 I C 2.362 178.537 176.117 0.095 0.000 1.100 130 I CA 1.436 62.807 61.300 0.119 0.000 1.374 130 I CB -1.545 36.540 38.000 0.142 0.000 1.057 130 I HN 0.577 nan 8.210 nan 0.000 0.413 131 Y N 1.812 122.131 120.300 0.030 0.000 2.070 131 Y HA -0.249 4.301 4.550 -0.001 0.000 0.280 131 Y C 2.520 178.426 175.900 0.010 0.000 1.148 131 Y CA 1.834 59.943 58.100 0.015 0.000 1.125 131 Y CB -0.580 37.886 38.460 0.010 0.000 0.975 131 Y HN 0.025 nan 8.280 nan 0.000 0.492 132 L N 0.485 121.704 121.223 -0.007 0.000 2.083 132 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 132 L C 2.782 179.597 176.870 -0.092 0.000 1.083 132 L CA 1.851 56.642 54.840 -0.082 0.000 0.752 132 L CB -0.767 41.342 42.059 0.082 0.000 0.899 132 L HN 0.398 nan 8.230 nan 0.000 0.433 133 Q N 0.307 120.081 119.800 -0.043 0.000 2.061 133 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 133 Q C 1.836 177.793 176.000 -0.073 0.000 0.984 133 Q CA 1.949 57.729 55.803 -0.039 0.000 0.846 133 Q CB -0.089 28.610 28.738 -0.064 0.000 0.902 133 Q HN 0.539 nan 8.270 nan 0.000 0.421 134 N N 0.091 118.723 118.700 -0.114 0.000 2.270 134 N HA -0.154 4.585 4.740 -0.001 0.000 0.181 134 N C 1.791 177.188 175.510 -0.188 0.000 1.016 134 N CA 1.217 54.193 53.050 -0.123 0.000 0.870 134 N CB -0.112 38.316 38.487 -0.098 0.000 0.979 134 N HN 0.327 nan 8.380 nan 0.000 0.431 135 Q N 1.280 120.898 119.800 -0.303 0.000 2.119 135 Q HA -0.008 4.331 4.340 -0.001 0.000 0.201 135 Q C 1.846 177.679 176.000 -0.278 0.000 0.972 135 Q CA 1.151 56.749 55.803 -0.341 0.000 0.847 135 Q CB -0.236 28.212 28.738 -0.483 0.000 0.903 135 Q HN 0.053 nan 8.270 nan 0.000 0.433 136 V N 0.128 119.931 119.914 -0.186 0.000 2.427 136 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 136 V C 2.353 178.401 176.094 -0.077 0.000 1.051 136 V CA 1.699 63.931 62.300 -0.113 0.000 1.048 136 V CB -0.787 31.091 31.823 0.092 0.000 0.666 136 V HN 0.504 nan 8.190 nan 0.000 0.456 137 S N -0.286 115.381 115.700 -0.056 0.000 2.359 137 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 137 S C 1.985 176.550 174.600 -0.059 0.000 1.035 137 S CA 2.041 60.225 58.200 -0.026 0.000 1.018 137 S CB -0.172 63.012 63.200 -0.028 0.000 0.876 137 S HN 0.322 nan 8.310 nan 0.000 0.448 138 V N 1.720 121.562 119.914 -0.119 0.000 2.358 138 V HA -0.026 4.093 4.120 -0.001 0.000 0.246 138 V C 2.844 178.843 176.094 -0.158 0.000 1.047 138 V CA 1.705 63.934 62.300 -0.118 0.000 1.035 138 V CB -1.146 30.601 31.823 -0.126 0.000 0.658 138 V HN 0.621 nan 8.190 nan 0.000 0.452 139 A N -1.103 121.523 122.820 -0.324 0.000 1.970 139 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 139 A C 1.728 179.131 177.584 -0.302 0.000 1.170 139 A CA 1.449 53.195 52.037 -0.485 0.000 0.645 139 A CB -0.290 18.135 19.000 -0.959 0.000 0.816 139 A HN 0.519 nan 8.150 nan 0.000 0.447 140 F N -1.664 118.304 119.950 0.031 0.000 2.767 140 F HA 0.380 4.906 4.527 -0.001 0.000 0.323 140 F C 1.692 177.518 175.800 0.043 0.000 1.091 140 F CA -0.457 57.575 58.000 0.053 0.000 1.192 140 F CB -0.339 38.705 39.000 0.073 0.000 1.056 140 F HN 0.287 nan 8.300 nan 0.000 0.571 141 G N 1.537 110.430 108.800 0.154 0.000 2.225 141 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.267 141 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.267 141 G C -0.213 174.750 174.900 0.106 0.000 1.024 141 G CA 0.410 45.569 45.100 0.099 0.000 0.784 141 G HN 0.203 nan 8.290 nan 0.000 0.507 142 V N 0.438 120.435 119.914 0.138 0.000 2.448 142 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 142 V C -0.535 175.604 176.094 0.075 0.000 1.025 142 V CA -0.745 61.620 62.300 0.108 0.000 0.859 142 V CB 1.981 33.887 31.823 0.138 0.000 0.988 142 V HN 0.301 nan 8.190 nan 0.000 0.431 143 D N 5.285 125.708 120.400 0.040 0.000 2.461 143 D HA 0.390 5.029 4.640 -0.001 0.000 0.240 143 D C -0.655 175.646 176.300 0.002 0.000 1.094 143 D CA -0.274 53.740 54.000 0.022 0.000 0.868 143 D CB 0.759 41.569 40.800 0.017 0.000 1.062 143 D HN 0.327 nan 8.370 nan 0.000 0.530 144 I N 3.518 124.091 120.570 0.006 0.000 2.355 144 I HA 0.148 4.318 4.170 -0.001 0.000 0.288 144 I C 0.550 176.677 176.117 0.016 0.000 0.999 144 I CA -0.807 60.475 61.300 -0.030 0.000 1.163 144 I CB 1.282 39.241 38.000 -0.069 0.000 1.316 144 I HN 0.360 nan 8.210 nan 0.000 0.454 145 H N 9.295 128.300 119.070 -0.109 0.000 2.848 145 H HA 0.132 4.687 4.556 -0.001 0.000 0.341 145 H C -1.673 173.606 175.328 -0.082 0.000 1.060 145 H CA -1.073 54.897 56.048 -0.130 0.000 1.444 145 H CB 1.854 31.479 29.762 -0.228 0.000 1.446 145 H HN 0.363 nan 8.280 nan 0.000 0.583 146 P HA -0.070 nan 4.420 nan 0.000 0.223 146 P C 0.829 178.113 177.300 -0.027 0.000 1.151 146 P CA 1.177 64.262 63.100 -0.024 0.000 0.787 146 P CB 0.121 31.751 31.700 -0.117 0.000 0.788 147 A N -0.016 122.681 122.820 -0.205 0.000 2.167 147 A HA 0.322 4.642 4.320 -0.001 0.000 0.214 147 A C 1.429 178.984 177.584 -0.049 0.000 1.151 147 A CA 0.377 52.179 52.037 -0.391 0.000 0.735 147 A CB -1.003 17.591 19.000 -0.676 0.000 0.802 147 A HN 0.278 nan 8.150 nan 0.000 0.467 148 A N -0.132 122.682 122.820 -0.010 0.000 2.507 148 A HA 0.432 4.751 4.320 -0.001 0.000 0.235 148 A C 0.341 177.873 177.584 -0.087 0.000 1.070 148 A CA 0.584 52.564 52.037 -0.095 0.000 0.768 148 A CB -0.138 18.742 19.000 -0.199 0.000 1.011 148 A HN 0.262 nan 8.150 nan 0.000 0.502 149 T N 2.884 117.375 114.554 -0.105 0.000 2.874 149 T HA 0.503 4.852 4.350 -0.001 0.000 0.321 149 T C -0.320 174.320 174.700 -0.099 0.000 1.075 149 T CA 0.200 62.243 62.100 -0.094 0.000 0.966 149 T CB -0.325 68.544 68.868 0.003 0.000 1.001 149 T HN 0.412 nan 8.240 nan 0.000 0.476 150 I N 2.859 123.379 120.570 -0.083 0.000 2.382 150 I HA 0.423 4.592 4.170 -0.001 0.000 0.285 150 I C 1.248 177.386 176.117 0.034 0.000 1.007 150 I CA -0.934 60.308 61.300 -0.096 0.000 1.142 150 I CB 1.480 39.276 38.000 -0.340 0.000 1.289 150 I HN 0.629 nan 8.210 nan 0.000 0.453 151 G N 4.934 113.748 108.800 0.024 0.000 2.466 151 G HA2 0.270 4.229 3.960 -0.001 0.000 0.279 151 G HA3 0.270 4.229 3.960 -0.001 0.000 0.279 151 G C 0.072 175.010 174.900 0.064 0.000 1.410 151 G CA -0.075 45.063 45.100 0.064 0.000 1.065 151 G HN 0.816 nan 8.290 nan 0.000 0.547 152 C N -4.785 114.555 119.300 0.067 0.000 3.119 152 C HA 0.883 5.342 4.460 -0.001 0.000 0.359 152 C C 1.307 176.322 174.990 0.042 0.000 1.486 152 C CA 0.179 59.227 59.018 0.051 0.000 1.556 152 C CB 0.867 28.630 27.740 0.038 0.000 2.063 152 C HN 2.353 nan 8.230 nan 0.000 0.454 153 G N 0.544 109.369 108.800 0.042 0.000 2.221 153 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.265 153 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.265 153 G C -0.688 174.230 174.900 0.031 0.000 1.041 153 G CA 0.506 45.629 45.100 0.039 0.000 0.807 153 G HN 0.878 nan 8.290 nan 0.000 0.502 154 I N 0.248 120.838 120.570 0.034 0.000 2.336 154 I HA 0.538 4.708 4.170 -0.001 0.000 0.292 154 I C 0.532 176.667 176.117 0.030 0.000 0.991 154 I CA -0.668 60.643 61.300 0.017 0.000 1.227 154 I CB 1.693 39.692 38.000 -0.003 0.000 1.366 154 I HN 0.296 nan 8.210 nan 0.000 0.466 155 M N 7.586 127.194 119.600 0.013 0.000 2.129 155 M HA 0.481 4.961 4.480 -0.001 0.000 0.348 155 M C -1.399 174.896 176.300 -0.008 0.000 1.116 155 M CA -0.361 54.944 55.300 0.008 0.000 1.022 155 M CB 0.584 33.178 32.600 -0.009 0.000 1.599 155 M HN 0.410 nan 8.290 nan 0.000 0.449 156 L N 4.771 125.990 121.223 -0.006 0.000 2.504 156 L HA 0.328 4.668 4.340 -0.001 0.000 0.249 156 L C -0.491 176.357 176.870 -0.036 0.000 1.120 156 L CA -0.758 54.072 54.840 -0.016 0.000 0.997 156 L CB 0.167 42.219 42.059 -0.012 0.000 1.349 156 L HN 0.657 nan 8.230 nan 0.000 0.439 157 D N 2.107 122.461 120.400 -0.076 0.000 2.417 157 D HA 0.039 4.678 4.640 -0.001 0.000 0.250 157 D C 1.048 177.242 176.300 -0.177 0.000 1.166 157 D CA 0.785 54.653 54.000 -0.220 0.000 0.881 157 D CB 0.467 41.097 40.800 -0.282 0.000 1.164 157 D HN 0.436 nan 8.370 nan 0.000 0.467 158 H N 3.449 122.527 119.070 0.014 0.000 4.803 158 H HA -0.383 4.172 4.556 -0.001 0.000 0.060 158 H C 1.410 176.752 175.328 0.023 0.000 0.602 158 H CA 2.328 58.387 56.048 0.019 0.000 0.950 158 H CB -1.731 28.041 29.762 0.017 0.000 0.516 158 H HN 0.813 nan 8.280 nan 0.000 0.809 159 A N -0.754 122.165 122.820 0.165 0.000 3.737 159 A HA -0.249 4.070 4.320 -0.001 0.000 0.260 159 A C 0.978 178.615 177.584 0.087 0.000 1.021 159 A CA 2.050 54.141 52.037 0.090 0.000 1.356 159 A CB -2.409 16.623 19.000 0.054 0.000 1.043 159 A HN 0.815 nan 8.150 nan 0.000 0.877 160 T N 0.298 114.911 114.554 0.099 0.000 2.905 160 T HA 0.449 4.798 4.350 -0.001 0.000 0.299 160 T C 1.833 176.570 174.700 0.061 0.000 1.024 160 T CA 1.883 64.033 62.100 0.083 0.000 1.151 160 T CB 0.607 69.517 68.868 0.070 0.000 0.987 160 T HN 2.300 nan 8.240 nan 0.000 0.535 161 G N 3.058 111.892 108.800 0.056 0.000 2.176 161 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 161 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 161 G C 0.292 175.212 174.900 0.032 0.000 0.979 161 G CA -0.294 44.830 45.100 0.040 0.000 0.641 161 G HN 0.757 nan 8.290 nan 0.000 0.530 162 I N 1.129 121.720 120.570 0.034 0.000 2.683 162 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 162 I C 0.532 176.655 176.117 0.009 0.000 1.175 162 I CA 0.214 61.524 61.300 0.017 0.000 1.429 162 I CB 0.960 38.965 38.000 0.009 0.000 1.371 162 I HN -0.066 nan 8.210 nan 0.000 0.569 163 V N 8.076 127.989 119.914 -0.001 0.000 2.588 163 V HA 0.513 4.632 4.120 -0.001 0.000 0.304 163 V C -0.130 175.946 176.094 -0.030 0.000 1.042 163 V CA -0.521 61.775 62.300 -0.006 0.000 0.877 163 V CB 2.055 33.885 31.823 0.012 0.000 0.996 163 V HN 0.445 nan 8.190 nan 0.000 0.425 164 I N 3.281 123.814 120.570 -0.061 0.000 2.499 164 I HA 0.585 4.755 4.170 -0.001 0.000 0.288 164 I C 0.625 176.636 176.117 -0.178 0.000 1.048 164 I CA -0.379 60.851 61.300 -0.118 0.000 1.062 164 I CB 2.178 40.077 38.000 -0.169 0.000 1.238 164 I HN 0.739 nan 8.210 nan 0.000 0.426 165 G N 2.974 111.575 108.800 -0.331 0.000 2.522 165 G HA2 0.193 4.153 3.960 -0.001 0.000 0.304 165 G HA3 0.193 4.153 3.960 -0.001 0.000 0.304 165 G C 0.612 174.965 174.900 -0.912 0.000 1.210 165 G CA -0.257 44.381 45.100 -0.771 0.000 0.960 165 G HN 0.811 nan 8.290 nan 0.000 0.497 166 E N -1.210 118.386 120.200 -1.007 0.000 2.097 166 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 166 E C 2.062 178.345 176.600 -0.528 0.000 1.000 166 E CA 1.905 57.748 56.400 -0.928 0.000 0.804 166 E CB -0.084 29.072 29.700 -0.908 0.000 0.740 166 E HN 0.496 nan 8.360 nan 0.000 0.454 167 T N -1.905 112.456 114.554 -0.320 0.000 3.122 167 T HA 0.520 4.869 4.350 -0.001 0.000 0.250 167 T C 0.473 175.148 174.700 -0.041 0.000 1.067 167 T CA 0.023 62.094 62.100 -0.048 0.000 0.966 167 T CB 0.517 69.463 68.868 0.130 0.000 1.002 167 T HN 0.295 nan 8.240 nan 0.000 0.542 168 A N 1.008 123.733 122.820 -0.158 0.000 2.429 168 A HA 0.591 4.911 4.320 -0.001 0.000 0.242 168 A C -0.054 177.481 177.584 -0.081 0.000 1.088 168 A CA -0.285 51.704 52.037 -0.081 0.000 0.784 168 A CB 0.295 19.212 19.000 -0.139 0.000 1.038 168 A HN 0.431 nan 8.150 nan 0.000 0.501 169 V N 0.924 120.803 119.914 -0.059 0.000 2.733 169 V HA 0.473 4.592 4.120 -0.001 0.000 0.306 169 V C -0.898 175.158 176.094 -0.063 0.000 1.084 169 V CA -0.415 61.851 62.300 -0.058 0.000 0.905 169 V CB 2.001 33.808 31.823 -0.027 0.000 1.010 169 V HN 0.712 nan 8.190 nan 0.000 0.424 170 V N 4.342 124.210 119.914 -0.076 0.000 2.483 170 V HA 0.483 4.602 4.120 -0.001 0.000 0.297 170 V C -0.005 176.064 176.094 -0.041 0.000 1.027 170 V CA -0.691 61.568 62.300 -0.068 0.000 0.855 170 V CB 1.718 33.482 31.823 -0.099 0.000 0.995 170 V HN 0.932 nan 8.190 nan 0.000 0.424 171 E N 2.663 122.848 120.200 -0.026 0.000 2.359 171 E HA 0.362 4.711 4.350 -0.001 0.000 0.255 171 E C -0.322 176.277 176.600 -0.001 0.000 1.191 171 E CA -0.745 55.651 56.400 -0.008 0.000 0.952 171 E CB 1.088 30.784 29.700 -0.007 0.000 1.152 171 E HN 0.682 nan 8.360 nan 0.000 0.496 172 N N 1.275 119.984 118.700 0.014 0.000 2.371 172 N HA -0.051 4.689 4.740 -0.001 0.000 0.243 172 N C -0.844 174.674 175.510 0.013 0.000 1.287 172 N CA -0.086 52.977 53.050 0.022 0.000 0.911 172 N CB 0.214 38.723 38.487 0.037 0.000 1.142 172 N HN 0.373 nan 8.380 nan 0.000 0.451 173 D N -0.099 120.311 120.400 0.017 0.000 2.737 173 D HA -0.130 4.509 4.640 -0.001 0.000 0.238 173 D C -1.270 175.032 176.300 0.004 0.000 1.157 173 D CA 0.552 54.560 54.000 0.014 0.000 0.694 173 D CB -0.922 39.889 40.800 0.019 0.000 1.021 173 D HN 0.062 nan 8.370 nan 0.000 0.420 174 V N 0.162 120.075 119.914 -0.002 0.000 2.680 174 V HA 0.580 4.700 4.120 -0.001 0.000 0.309 174 V C 0.367 176.455 176.094 -0.010 0.000 1.052 174 V CA -0.599 61.694 62.300 -0.012 0.000 0.908 174 V CB 2.490 34.299 31.823 -0.023 0.000 1.001 174 V HN 0.141 nan 8.190 nan 0.000 0.431 175 S N 4.391 120.085 115.700 -0.010 0.000 2.478 175 S HA 0.744 5.214 4.470 -0.001 0.000 0.312 175 S C -0.659 173.934 174.600 -0.012 0.000 1.094 175 S CA -0.339 57.855 58.200 -0.009 0.000 1.081 175 S CB 1.022 64.219 63.200 -0.004 0.000 1.007 175 S HN 0.515 nan 8.310 nan 0.000 0.475 176 I N 3.513 124.075 120.570 -0.014 0.000 2.498 176 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 176 I C -0.708 175.411 176.117 0.002 0.000 1.032 176 I CA -0.568 60.726 61.300 -0.011 0.000 1.073 176 I CB 1.607 39.593 38.000 -0.023 0.000 1.251 176 I HN 0.378 nan 8.210 nan 0.000 0.426 177 L N 4.404 125.638 121.223 0.019 0.000 2.397 177 L HA 0.368 4.707 4.340 -0.001 0.000 0.266 177 L C 0.162 177.068 176.870 0.060 0.000 1.040 177 L CA -0.768 54.103 54.840 0.052 0.000 0.800 177 L CB 0.771 42.875 42.059 0.074 0.000 1.324 177 L HN 0.557 nan 8.230 nan 0.000 0.469 178 Q N 0.003 119.865 119.800 0.103 0.000 2.369 178 Q HA -0.024 4.316 4.340 -0.001 0.000 0.295 178 Q C 0.114 176.142 176.000 0.046 0.000 1.075 178 Q CA 0.623 56.476 55.803 0.084 0.000 0.941 178 Q CB 0.484 29.280 28.738 0.097 0.000 1.260 178 Q HN 0.691 nan 8.270 nan 0.000 0.417 179 S N -1.016 114.705 115.700 0.037 0.000 3.490 179 S HA -0.113 4.357 4.470 -0.001 0.000 0.301 179 S C 0.030 174.639 174.600 0.015 0.000 1.233 179 S CA 0.698 58.912 58.200 0.024 0.000 0.914 179 S CB -1.742 61.469 63.200 0.019 0.000 1.047 179 S HN 0.554 nan 8.310 nan 0.000 0.602 180 V N 1.811 121.732 119.914 0.012 0.000 2.546 180 V HA 0.444 4.564 4.120 -0.001 0.000 0.284 180 V C 0.760 176.853 176.094 -0.002 0.000 1.050 180 V CA 0.083 62.384 62.300 0.001 0.000 0.981 180 V CB 1.769 33.589 31.823 -0.005 0.000 0.990 180 V HN 0.375 nan 8.190 nan 0.000 0.474 181 T N 6.594 121.146 114.554 -0.003 0.000 2.770 181 T HA 0.517 4.867 4.350 -0.001 0.000 0.283 181 T C -0.195 174.506 174.700 0.002 0.000 0.988 181 T CA -0.271 61.831 62.100 0.003 0.000 0.957 181 T CB 0.582 69.456 68.868 0.010 0.000 0.930 181 T HN 0.397 nan 8.240 nan 0.000 0.443 182 L N 3.870 125.094 121.223 0.002 0.000 2.407 182 L HA 0.524 4.864 4.340 -0.001 0.000 0.261 182 L C 0.967 177.893 176.870 0.093 0.000 1.108 182 L CA -0.674 54.176 54.840 0.017 0.000 0.995 182 L CB 0.246 42.293 42.059 -0.020 0.000 1.349 182 L HN 0.665 nan 8.230 nan 0.000 0.423 183 G N 0.586 109.452 108.800 0.110 0.000 2.471 183 G HA2 0.640 4.600 3.960 -0.001 0.000 0.332 183 G HA3 0.640 4.600 3.960 -0.001 0.000 0.332 183 G C -0.043 174.912 174.900 0.091 0.000 1.176 183 G CA -0.387 44.817 45.100 0.173 0.000 0.949 183 G HN 0.451 nan 8.290 nan 0.000 0.488 184 G N -1.580 107.162 108.800 -0.096 0.000 2.537 184 G HA2 0.552 4.511 3.960 -0.001 0.000 0.297 184 G HA3 0.552 4.511 3.960 -0.001 0.000 0.297 184 G C -0.540 174.204 174.900 -0.261 0.000 1.310 184 G CA -0.068 44.647 45.100 -0.641 0.000 1.027 184 G HN 0.826 nan 8.290 nan 0.000 0.505 185 T N -2.125 112.279 114.554 -0.250 0.000 2.923 185 T HA 0.650 4.999 4.350 -0.001 0.000 0.311 185 T C -0.015 174.620 174.700 -0.108 0.000 1.183 185 T CA 1.285 63.307 62.100 -0.130 0.000 1.020 185 T CB 0.947 69.756 68.868 -0.098 0.000 1.165 185 T HN 2.442 nan 8.240 nan 0.000 0.482 186 G N 2.662 111.423 108.800 -0.065 0.000 2.710 186 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.668 186 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.668 186 G C -0.049 174.833 174.900 -0.031 0.000 1.320 186 G CA 0.291 45.364 45.100 -0.045 0.000 0.860 186 G HN 1.146 nan 8.290 nan 0.000 0.538 187 K N -1.517 118.872 120.400 -0.018 0.000 2.447 187 K HA 0.435 4.755 4.320 -0.001 0.000 0.205 187 K C 0.714 177.315 176.600 0.002 0.000 1.059 187 K CA 0.667 56.951 56.287 -0.004 0.000 1.065 187 K CB 0.589 33.089 32.500 0.000 0.000 0.885 187 K HN 0.949 nan 8.250 nan 0.000 0.545 188 T N -1.737 112.814 114.554 -0.005 0.000 2.940 188 T HA 0.353 4.702 4.350 -0.001 0.000 0.288 188 T C -0.097 174.606 174.700 0.005 0.000 1.033 188 T CA -0.790 61.311 62.100 0.003 0.000 1.033 188 T CB 1.816 70.684 68.868 0.000 0.000 1.079 188 T HN -0.002 nan 8.240 nan 0.000 0.496 189 S N 0.265 115.976 115.700 0.018 0.000 2.576 189 S HA 0.668 5.138 4.470 -0.001 0.000 0.276 189 S C 0.501 175.110 174.600 0.016 0.000 1.339 189 S CA 0.694 58.909 58.200 0.026 0.000 1.039 189 S CB -0.187 63.037 63.200 0.041 0.000 0.902 189 S HN 1.454 nan 8.310 nan 0.000 0.516 190 G N 2.729 111.540 108.800 0.018 0.000 2.347 190 G HA2 0.119 4.079 3.960 -0.001 0.000 0.321 190 G HA3 0.119 4.079 3.960 -0.001 0.000 0.321 190 G C -1.862 173.043 174.900 0.008 0.000 1.412 190 G CA -1.075 44.031 45.100 0.011 0.000 0.990 190 G HN 0.600 nan 8.290 nan 0.000 0.637 191 D N 0.323 120.728 120.400 0.008 0.000 2.450 191 D HA 0.448 5.087 4.640 -0.001 0.000 0.247 191 D C 1.521 177.803 176.300 -0.029 0.000 1.162 191 D CA 0.607 54.613 54.000 0.010 0.000 0.879 191 D CB 0.438 41.244 40.800 0.010 0.000 1.163 191 D HN 0.637 nan 8.370 nan 0.000 0.472 192 R N 0.819 121.282 120.500 -0.062 0.000 2.371 192 R HA 0.087 4.426 4.340 -0.001 0.000 0.261 192 R C -0.554 175.551 176.300 -0.325 0.000 0.768 192 R CA -0.434 55.549 56.100 -0.195 0.000 0.992 192 R CB -0.102 30.035 30.300 -0.271 0.000 1.687 192 R HN 0.305 nan 8.270 nan 0.000 0.463 193 H N 1.724 120.766 119.070 -0.047 0.000 2.573 193 H HA 0.507 5.062 4.556 -0.001 0.000 0.351 193 H C -2.651 172.649 175.328 -0.047 0.000 1.163 193 H CA -1.944 54.073 56.048 -0.051 0.000 1.205 193 H CB 1.642 31.363 29.762 -0.069 0.000 1.605 193 H HN -0.095 nan 8.280 nan 0.000 0.525 194 P HA 0.074 nan 4.420 nan 0.000 0.269 194 P C -0.971 176.334 177.300 0.008 0.000 1.209 194 P CA -0.196 62.917 63.100 0.022 0.000 0.776 194 P CB 0.642 32.346 31.700 0.007 0.000 0.876 195 K N 2.344 122.740 120.400 -0.006 0.000 2.307 195 K HA 0.504 4.823 4.320 -0.001 0.000 0.263 195 K C -0.542 176.043 176.600 -0.024 0.000 0.973 195 K CA -0.191 56.087 56.287 -0.015 0.000 0.846 195 K CB 1.060 33.555 32.500 -0.010 0.000 1.100 195 K HN 0.375 nan 8.250 nan 0.000 0.438 196 I N 4.793 125.344 120.570 -0.032 0.000 2.390 196 I HA 0.325 4.494 4.170 -0.001 0.000 0.283 196 I C 0.077 176.171 176.117 -0.037 0.000 1.016 196 I CA -1.010 60.267 61.300 -0.037 0.000 1.151 196 I CB 0.874 38.849 38.000 -0.042 0.000 1.293 196 I HN 0.408 nan 8.210 nan 0.000 0.458 197 R N 3.895 124.370 120.500 -0.041 0.000 2.649 197 R HA 0.268 4.607 4.340 -0.001 0.000 0.270 197 R C 0.208 176.481 176.300 -0.045 0.000 1.105 197 R CA -0.622 55.453 56.100 -0.042 0.000 1.193 197 R CB 0.361 30.629 30.300 -0.052 0.000 1.120 197 R HN 0.525 nan 8.270 nan 0.000 0.561 198 E N 0.001 120.180 120.200 -0.036 0.000 2.481 198 E HA 0.066 4.415 4.350 -0.001 0.000 0.263 198 E C 0.684 177.260 176.600 -0.040 0.000 0.992 198 E CA 1.189 57.573 56.400 -0.027 0.000 0.938 198 E CB 0.170 29.864 29.700 -0.010 0.000 0.933 198 E HN 0.742 nan 8.360 nan 0.000 0.453 199 G N 1.651 110.439 108.800 -0.021 0.000 2.162 199 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 199 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 199 G C 0.224 175.110 174.900 -0.023 0.000 0.976 199 G CA 0.152 45.245 45.100 -0.013 0.000 0.655 199 G HN 0.410 nan 8.290 nan 0.000 0.533 200 V N 2.313 122.206 119.914 -0.035 0.000 2.488 200 V HA 0.546 4.665 4.120 -0.001 0.000 0.277 200 V C 0.744 176.825 176.094 -0.022 0.000 1.046 200 V CA -0.057 62.220 62.300 -0.037 0.000 0.986 200 V CB 1.616 33.410 31.823 -0.048 0.000 0.989 200 V HN 0.423 nan 8.190 nan 0.000 0.475 201 M N 7.459 127.051 119.600 -0.013 0.000 2.066 201 M HA 0.504 4.984 4.480 -0.001 0.000 0.340 201 M C -0.930 175.362 176.300 -0.012 0.000 1.053 201 M CA -0.345 54.952 55.300 -0.005 0.000 0.983 201 M CB 0.911 33.517 32.600 0.010 0.000 1.520 201 M HN 0.474 nan 8.290 nan 0.000 0.428 202 I N 4.517 125.077 120.570 -0.016 0.000 2.315 202 I HA 0.378 4.548 4.170 -0.001 0.000 0.291 202 I C 1.021 177.132 176.117 -0.009 0.000 1.006 202 I CA -0.683 60.604 61.300 -0.023 0.000 1.265 202 I CB 1.174 39.158 38.000 -0.027 0.000 1.387 202 I HN 0.688 nan 8.210 nan 0.000 0.475 203 G N 4.027 112.820 108.800 -0.011 0.000 2.580 203 G HA2 0.518 4.478 3.960 -0.001 0.000 0.278 203 G HA3 0.518 4.478 3.960 -0.001 0.000 0.278 203 G C 0.028 174.938 174.900 0.017 0.000 1.212 203 G CA -0.658 44.451 45.100 0.014 0.000 0.939 203 G HN 0.826 nan 8.290 nan 0.000 0.513 204 A N -0.879 121.964 122.820 0.038 0.000 2.561 204 A HA 0.473 4.792 4.320 -0.001 0.000 0.251 204 A C 1.681 179.279 177.584 0.023 0.000 1.062 204 A CA 1.375 53.435 52.037 0.038 0.000 0.761 204 A CB -0.778 18.248 19.000 0.044 0.000 0.986 204 A HN 2.595 nan 8.150 nan 0.000 0.510 205 G N 1.258 110.067 108.800 0.016 0.000 2.199 205 G HA2 0.120 4.080 3.960 -0.001 0.000 0.254 205 G HA3 0.120 4.080 3.960 -0.001 0.000 0.254 205 G C 0.672 175.570 174.900 -0.003 0.000 0.982 205 G CA 0.472 45.577 45.100 0.009 0.000 0.632 205 G HN 2.307 nan 8.290 nan 0.000 0.529 206 A N 0.583 123.394 122.820 -0.015 0.000 2.540 206 A HA 0.496 4.816 4.320 -0.001 0.000 0.239 206 A C 0.656 178.226 177.584 -0.023 0.000 1.061 206 A CA 0.661 52.679 52.037 -0.032 0.000 0.758 206 A CB 0.306 19.275 19.000 -0.051 0.000 0.991 206 A HN 0.337 nan 8.150 nan 0.000 0.502 207 K N 1.825 122.210 120.400 -0.025 0.000 2.164 207 K HA 0.687 5.006 4.320 -0.001 0.000 0.258 207 K C -1.105 175.481 176.600 -0.023 0.000 0.951 207 K CA -0.237 56.040 56.287 -0.017 0.000 0.844 207 K CB 1.927 34.419 32.500 -0.012 0.000 1.099 207 K HN 0.615 nan 8.250 nan 0.000 0.435 208 I N 3.748 124.308 120.570 -0.016 0.000 2.534 208 I HA 0.314 4.484 4.170 -0.001 0.000 0.286 208 I C -1.044 175.066 176.117 -0.012 0.000 1.094 208 I CA -0.632 60.657 61.300 -0.020 0.000 1.055 208 I CB 1.367 39.354 38.000 -0.022 0.000 1.225 208 I HN 0.272 nan 8.210 nan 0.000 0.435 209 L N 5.710 126.920 121.223 -0.022 0.000 2.408 209 L HA 0.977 5.316 4.340 -0.001 0.000 0.268 209 L C 0.315 177.156 176.870 -0.050 0.000 0.986 209 L CA -0.583 54.237 54.840 -0.033 0.000 0.820 209 L CB 1.994 44.032 42.059 -0.035 0.000 1.303 209 L HN 0.817 nan 8.230 nan 0.000 0.411 210 G N 1.826 110.577 108.800 -0.083 0.000 2.603 210 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 210 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 210 G C -0.764 174.094 174.900 -0.069 0.000 1.286 210 G CA -0.770 44.274 45.100 -0.093 0.000 0.871 210 G HN 0.741 nan 8.290 nan 0.000 0.568 211 N N 0.546 119.207 118.700 -0.064 0.000 2.892 211 N HA 0.343 5.083 4.740 -0.001 0.000 0.300 211 N C 0.468 175.963 175.510 -0.024 0.000 1.211 211 N CA 0.515 53.544 53.050 -0.034 0.000 1.158 211 N CB -1.012 37.455 38.487 -0.032 0.000 1.455 211 N HN 0.960 nan 8.380 nan 0.000 0.524 212 I N -2.231 118.327 120.570 -0.020 0.000 2.828 212 I HA 0.579 4.749 4.170 -0.001 0.000 0.302 212 I C -0.532 175.574 176.117 -0.017 0.000 1.101 212 I CA -1.136 60.152 61.300 -0.019 0.000 1.031 212 I CB 2.240 40.226 38.000 -0.024 0.000 1.231 212 I HN 0.073 nan 8.210 nan 0.000 0.427 213 E N 3.475 123.664 120.200 -0.019 0.000 2.179 213 E HA 0.504 4.853 4.350 -0.001 0.000 0.275 213 E C -1.715 174.868 176.600 -0.027 0.000 0.945 213 E CA -0.887 55.500 56.400 -0.021 0.000 0.792 213 E CB 2.595 32.284 29.700 -0.019 0.000 1.125 213 E HN 0.619 nan 8.360 nan 0.000 0.397 214 V N 5.108 125.002 119.914 -0.033 0.000 2.313 214 V HA 0.610 4.729 4.120 -0.001 0.000 0.278 214 V C 0.218 176.280 176.094 -0.054 0.000 1.017 214 V CA -0.032 62.243 62.300 -0.042 0.000 0.823 214 V CB 0.621 32.418 31.823 -0.044 0.000 1.010 214 V HN 0.771 nan 8.190 nan 0.000 0.443 215 G N 5.674 114.436 108.800 -0.062 0.000 2.621 215 G HA2 0.305 4.264 3.960 -0.001 0.000 0.271 215 G HA3 0.305 4.264 3.960 -0.001 0.000 0.271 215 G C -0.096 174.716 174.900 -0.147 0.000 1.236 215 G CA -0.896 44.153 45.100 -0.085 0.000 0.958 215 G HN 0.865 nan 8.290 nan 0.000 0.512 216 R N -0.475 119.908 120.500 -0.196 0.000 2.504 216 R HA 0.251 4.590 4.340 -0.001 0.000 0.291 216 R C 1.461 177.428 176.300 -0.555 0.000 0.974 216 R CA 1.221 57.145 56.100 -0.293 0.000 1.077 216 R CB 0.062 30.212 30.300 -0.249 0.000 0.926 216 R HN 1.078 nan 8.270 nan 0.000 0.407 217 G N 1.600 110.211 108.800 -0.316 0.000 2.180 217 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.263 217 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.263 217 G C 0.314 175.135 174.900 -0.132 0.000 0.989 217 G CA 0.306 45.281 45.100 -0.209 0.000 0.692 217 G HN 0.873 nan 8.290 nan 0.000 0.526 218 A N -0.567 122.165 122.820 -0.147 0.000 2.386 218 A HA 0.666 4.986 4.320 -0.001 0.000 0.248 218 A C 0.513 178.079 177.584 -0.030 0.000 1.082 218 A CA 0.889 52.889 52.037 -0.062 0.000 0.789 218 A CB 0.549 19.508 19.000 -0.067 0.000 1.025 218 A HN 0.837 nan 8.150 nan 0.000 0.490 219 K N 1.139 121.534 120.400 -0.010 0.000 2.345 219 K HA 0.660 4.979 4.320 -0.001 0.000 0.255 219 K C -1.657 174.920 176.600 -0.037 0.000 0.934 219 K CA -0.365 55.918 56.287 -0.006 0.000 0.801 219 K CB 1.004 33.521 32.500 0.030 0.000 1.137 219 K HN 0.587 nan 8.250 nan 0.000 0.424 220 I N 3.661 124.198 120.570 -0.054 0.000 2.410 220 I HA 0.306 4.476 4.170 -0.001 0.000 0.286 220 I C 0.562 176.596 176.117 -0.137 0.000 1.009 220 I CA -0.820 60.418 61.300 -0.103 0.000 1.111 220 I CB 1.904 39.853 38.000 -0.085 0.000 1.262 220 I HN 0.779 nan 8.210 nan 0.000 0.443 221 G N 4.184 112.806 108.800 -0.296 0.000 2.606 221 G HA2 0.486 4.445 3.960 -0.001 0.000 0.252 221 G HA3 0.486 4.445 3.960 -0.001 0.000 0.252 221 G C 0.201 174.936 174.900 -0.274 0.000 1.206 221 G CA -0.415 44.431 45.100 -0.423 0.000 0.861 221 G HN 0.794 nan 8.290 nan 0.000 0.561 222 A N -0.422 122.374 122.820 -0.040 0.000 2.561 222 A HA 0.491 4.811 4.320 -0.001 0.000 0.234 222 A C 1.738 179.317 177.584 -0.009 0.000 1.055 222 A CA 1.229 53.287 52.037 0.035 0.000 0.756 222 A CB -0.436 18.649 19.000 0.142 0.000 0.986 222 A HN 2.640 nan 8.150 nan 0.000 0.505 223 G N 1.766 110.561 108.800 -0.008 0.000 2.168 223 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.257 223 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.257 223 G C 0.447 175.321 174.900 -0.045 0.000 0.997 223 G CA 0.563 45.659 45.100 -0.005 0.000 0.708 223 G HN 1.176 nan 8.290 nan 0.000 0.520 224 S N -0.999 114.641 115.700 -0.100 0.000 2.584 224 S HA 0.543 5.013 4.470 -0.001 0.000 0.273 224 S C 0.412 174.971 174.600 -0.069 0.000 1.311 224 S CA -0.364 57.766 58.200 -0.116 0.000 1.034 224 S CB 2.179 65.268 63.200 -0.185 0.000 0.939 224 S HN 0.615 nan 8.310 nan 0.000 0.513 225 V N 3.826 123.708 119.914 -0.054 0.000 2.334 225 V HA 0.317 4.437 4.120 -0.001 0.000 0.281 225 V C -0.409 175.661 176.094 -0.041 0.000 1.016 225 V CA -0.636 61.641 62.300 -0.039 0.000 0.832 225 V CB 1.146 32.954 31.823 -0.025 0.000 0.999 225 V HN 0.666 nan 8.190 nan 0.000 0.439 226 V N 6.894 126.783 119.914 -0.041 0.000 2.350 226 V HA 0.396 4.515 4.120 -0.001 0.000 0.276 226 V C 0.535 176.610 176.094 -0.032 0.000 1.028 226 V CA -0.164 62.112 62.300 -0.040 0.000 0.860 226 V CB 1.424 33.220 31.823 -0.045 0.000 0.990 226 V HN 0.758 nan 8.190 nan 0.000 0.453 227 L N 2.841 124.046 121.223 -0.029 0.000 2.749 227 L HA 0.355 4.694 4.340 -0.001 0.000 0.242 227 L C 0.794 177.649 176.870 -0.025 0.000 1.103 227 L CA 0.285 55.109 54.840 -0.027 0.000 0.906 227 L CB 0.466 42.510 42.059 -0.024 0.000 1.228 227 L HN 0.599 nan 8.230 nan 0.000 0.517 228 Q N -0.340 119.446 119.800 -0.024 0.000 2.359 228 Q HA 0.408 4.747 4.340 -0.001 0.000 0.275 228 Q C -0.421 175.566 176.000 -0.022 0.000 1.082 228 Q CA -0.642 55.149 55.803 -0.021 0.000 0.849 228 Q CB 2.364 31.092 28.738 -0.017 0.000 1.377 228 Q HN -0.014 nan 8.270 nan 0.000 0.452 229 S N 0.636 116.325 115.700 -0.019 0.000 2.549 229 S HA 0.113 4.583 4.470 -0.001 0.000 0.286 229 S C -0.319 174.269 174.600 -0.020 0.000 1.314 229 S CA -0.427 57.761 58.200 -0.020 0.000 1.062 229 S CB 0.375 63.566 63.200 -0.016 0.000 0.865 229 S HN 0.291 nan 8.310 nan 0.000 0.498 230 V N 6.540 126.439 119.914 -0.025 0.000 2.407 230 V HA 0.296 4.416 4.120 -0.001 0.000 0.278 230 V C -2.082 173.998 176.094 -0.023 0.000 1.037 230 V CA -1.970 60.316 62.300 -0.025 0.000 0.900 230 V CB 1.092 32.895 31.823 -0.033 0.000 0.983 230 V HN 0.647 nan 8.190 nan 0.000 0.459 231 P HA 0.238 nan 4.420 nan 0.000 0.272 231 P C -0.301 176.989 177.300 -0.017 0.000 1.223 231 P CA -0.201 62.895 63.100 -0.007 0.000 0.784 231 P CB 0.522 32.228 31.700 0.010 0.000 0.923 232 A N 2.085 124.888 122.820 -0.028 0.000 2.561 232 A HA -0.010 4.309 4.320 -0.001 0.000 0.234 232 A C 0.156 177.730 177.584 -0.016 0.000 1.055 232 A CA 0.397 52.373 52.037 -0.102 0.000 0.756 232 A CB -1.345 17.597 19.000 -0.097 0.000 0.986 232 A HN 0.844 nan 8.150 nan 0.000 0.505 233 H N -0.689 118.384 119.070 0.005 0.000 2.741 233 H HA -0.170 4.386 4.556 -0.001 0.000 0.305 233 H C 0.514 175.848 175.328 0.009 0.000 1.169 233 H CA 1.254 57.307 56.048 0.008 0.000 1.144 233 H CB -2.188 27.579 29.762 0.009 0.000 1.397 233 H HN 1.066 nan 8.280 nan 0.000 0.409 234 T N -3.513 111.083 114.554 0.070 0.000 2.942 234 T HA 0.634 4.983 4.350 -0.001 0.000 0.289 234 T C 0.384 175.103 174.700 0.032 0.000 1.044 234 T CA -0.735 61.396 62.100 0.052 0.000 1.023 234 T CB 2.613 71.500 68.868 0.032 0.000 1.123 234 T HN 0.111 nan 8.240 nan 0.000 0.512 235 T N 1.590 116.164 114.554 0.034 0.000 2.829 235 T HA 0.691 5.040 4.350 -0.001 0.000 0.282 235 T C -0.368 174.326 174.700 -0.009 0.000 0.990 235 T CA -0.596 61.517 62.100 0.022 0.000 1.028 235 T CB 0.968 69.873 68.868 0.062 0.000 0.951 235 T HN 1.023 nan 8.240 nan 0.000 0.460 236 A N 2.182 124.968 122.820 -0.057 0.000 2.357 236 A HA 0.859 5.179 4.320 -0.001 0.000 0.295 236 A C -0.415 177.057 177.584 -0.187 0.000 1.121 236 A CA -0.736 51.249 52.037 -0.085 0.000 0.742 236 A CB 0.857 19.816 19.000 -0.069 0.000 1.181 236 A HN 1.077 nan 8.150 nan 0.000 0.454 237 A N 1.444 124.140 122.820 -0.207 0.000 2.515 237 A HA 1.048 5.367 4.320 -0.001 0.000 0.296 237 A C 0.152 177.638 177.584 -0.164 0.000 1.094 237 A CA -0.130 51.687 52.037 -0.367 0.000 0.718 237 A CB 1.458 19.967 19.000 -0.817 0.000 1.307 237 A HN 2.798 nan 8.150 nan 0.000 0.408 238 G N -1.709 107.006 108.800 -0.142 0.000 2.354 238 G HA2 0.488 4.447 3.960 -0.001 0.000 0.582 238 G HA3 0.488 4.447 3.960 -0.001 0.000 0.582 238 G C -1.503 173.376 174.900 -0.035 0.000 1.316 238 G CA -0.089 44.987 45.100 -0.039 0.000 0.995 238 G HN 1.732 nan 8.290 nan 0.000 0.573 239 V N 2.313 122.221 119.914 -0.009 0.000 2.439 239 V HA 0.505 4.625 4.120 -0.001 0.000 0.277 239 V C -1.682 174.410 176.094 -0.005 0.000 1.008 239 V CA -0.887 61.407 62.300 -0.010 0.000 0.846 239 V CB 0.847 32.669 31.823 -0.001 0.000 1.031 239 V HN 0.852 nan 8.190 nan 0.000 0.441 240 P HA 0.579 nan 4.420 nan 0.000 0.274 240 P C -0.095 177.190 177.300 -0.025 0.000 1.256 240 P CA -0.360 62.729 63.100 -0.019 0.000 0.795 240 P CB 0.724 32.414 31.700 -0.017 0.000 1.038 241 A N 1.641 124.437 122.820 -0.040 0.000 2.462 241 A HA 0.352 4.671 4.320 -0.001 0.000 0.243 241 A C 0.275 177.838 177.584 -0.036 0.000 1.076 241 A CA 0.056 52.061 52.037 -0.054 0.000 0.773 241 A CB -0.214 18.742 19.000 -0.074 0.000 1.010 241 A HN 0.524 nan 8.150 nan 0.000 0.493 242 R N 0.891 121.372 120.500 -0.031 0.000 2.837 242 R HA 0.479 4.818 4.340 -0.001 0.000 0.271 242 R C -1.036 175.256 176.300 -0.013 0.000 0.993 242 R CA -0.886 55.205 56.100 -0.015 0.000 0.931 242 R CB 1.734 32.033 30.300 -0.001 0.000 1.206 242 R HN 0.702 nan 8.270 nan 0.000 0.474 243 I N 2.853 123.421 120.570 -0.003 0.000 2.578 243 I HA -0.063 4.107 4.170 -0.001 0.000 0.286 243 I C 1.454 177.583 176.117 0.020 0.000 1.126 243 I CA 0.141 61.444 61.300 0.005 0.000 1.380 243 I CB 0.605 38.610 38.000 0.008 0.000 1.408 243 I HN 0.507 nan 8.210 nan 0.000 0.532 244 V N 2.808 122.741 119.914 0.031 0.000 3.643 244 V HA 0.654 4.773 4.120 -0.001 0.000 0.280 244 V C 0.781 176.913 176.094 0.063 0.000 1.351 244 V CA 0.715 63.050 62.300 0.058 0.000 1.073 244 V CB -0.252 31.631 31.823 0.101 0.000 0.863 244 V HN 0.941 nan 8.190 nan 0.000 0.436 245 G N 0.244 109.076 108.800 0.053 0.000 2.513 245 G HA2 0.391 4.350 3.960 -0.001 0.000 0.182 245 G HA3 0.391 4.350 3.960 -0.001 0.000 0.182 245 G C -1.600 173.332 174.900 0.053 0.000 1.190 245 G CA -0.266 44.866 45.100 0.053 0.000 0.987 245 G HN 0.324 nan 8.290 nan 0.000 0.479 246 K N 1.046 121.481 120.400 0.058 0.000 2.535 246 K HA 0.677 4.996 4.320 -0.001 0.000 0.250 246 K C -2.797 173.842 176.600 0.066 0.000 0.948 246 K CA -1.361 54.962 56.287 0.059 0.000 0.796 246 K CB 2.387 34.913 32.500 0.044 0.000 1.216 246 K HN 0.358 nan 8.250 nan 0.000 0.432 247 P HA 0.138 nan 4.420 nan 0.000 0.272 247 P C -0.106 177.234 177.300 0.068 0.000 1.223 247 P CA -0.257 62.891 63.100 0.080 0.000 0.784 247 P CB 0.751 32.504 31.700 0.088 0.000 0.923 248 E N -0.172 120.068 120.200 0.067 0.000 2.267 248 E HA -0.080 4.269 4.350 -0.001 0.000 0.197 248 E C 0.551 177.177 176.600 0.043 0.000 0.998 248 E CA 0.998 57.428 56.400 0.050 0.000 0.830 248 E CB 0.133 29.866 29.700 0.055 0.000 0.751 248 E HN 0.580 nan 8.360 nan 0.000 0.491 249 S N -1.654 114.079 115.700 0.055 0.000 2.688 249 S HA 0.167 4.636 4.470 -0.001 0.000 0.275 249 S C 0.063 174.712 174.600 0.081 0.000 1.175 249 S CA -0.815 57.416 58.200 0.051 0.000 0.818 249 S CB 1.432 64.658 63.200 0.043 0.000 1.157 249 S HN -0.163 nan 8.310 nan 0.000 0.482 250 D N 0.335 120.780 120.400 0.075 0.000 2.178 250 D HA 0.132 4.771 4.640 -0.001 0.000 0.202 250 D C -0.033 176.373 176.300 0.177 0.000 0.974 250 D CA 1.161 55.237 54.000 0.126 0.000 0.841 250 D CB 0.125 40.965 40.800 0.066 0.000 0.953 250 D HN 0.482 nan 8.370 nan 0.000 0.478 251 K N -0.426 120.034 120.400 0.100 0.000 2.626 251 K HA 0.217 4.537 4.320 -0.001 0.000 0.223 251 K C -2.182 174.449 176.600 0.051 0.000 0.992 251 K CA -1.453 54.875 56.287 0.069 0.000 1.024 251 K CB 2.394 34.925 32.500 0.052 0.000 1.225 251 K HN -0.144 nan 8.250 nan 0.000 0.498 252 P HA -0.254 nan 4.420 nan 0.000 0.218 252 P C 1.218 178.536 177.300 0.030 0.000 1.146 252 P CA 1.288 64.414 63.100 0.043 0.000 0.813 252 P CB 0.232 31.956 31.700 0.040 0.000 0.778 253 S N -0.523 115.189 115.700 0.020 0.000 2.400 253 S HA -0.136 4.334 4.470 -0.001 0.000 0.232 253 S C 1.743 176.352 174.600 0.015 0.000 1.025 253 S CA 1.212 59.420 58.200 0.013 0.000 0.993 253 S CB -1.615 61.589 63.200 0.006 0.000 0.808 253 S HN 0.157 nan 8.310 nan 0.000 0.478 254 L N 0.554 121.789 121.223 0.020 0.000 2.509 254 L HA 0.227 4.567 4.340 -0.001 0.000 0.222 254 L C 2.248 179.129 176.870 0.019 0.000 1.123 254 L CA 0.841 55.692 54.840 0.018 0.000 0.856 254 L CB -0.420 41.652 42.059 0.022 0.000 0.985 254 L HN 0.243 nan 8.230 nan 0.000 0.456 255 D N -0.079 120.336 120.400 0.025 0.000 2.323 255 D HA -0.042 4.598 4.640 -0.001 0.000 0.218 255 D C 1.410 177.728 176.300 0.030 0.000 0.973 255 D CA 0.438 54.456 54.000 0.030 0.000 0.890 255 D CB 0.428 41.252 40.800 0.041 0.000 1.011 255 D HN -0.047 nan 8.370 nan 0.000 0.499 256 M N 1.156 120.773 119.600 0.029 0.000 2.576 256 M HA -0.213 4.266 4.480 -0.001 0.000 0.200 256 M C -0.678 175.644 176.300 0.036 0.000 0.487 256 M CA 0.274 55.590 55.300 0.026 0.000 0.553 256 M CB -2.863 29.745 32.600 0.014 0.000 2.042 256 M HN 0.136 nan 8.290 nan 0.000 0.758 257 D N 1.347 121.780 120.400 0.056 0.000 2.339 257 D HA 0.247 4.886 4.640 -0.001 0.000 0.256 257 D C 1.077 177.422 176.300 0.075 0.000 1.214 257 D CA 0.222 54.274 54.000 0.085 0.000 0.877 257 D CB 0.771 41.643 40.800 0.121 0.000 1.111 257 D HN 0.217 nan 8.370 nan 0.000 0.478 258 Q N 2.280 122.077 119.800 -0.005 0.000 2.360 258 Q HA 0.025 4.364 4.340 -0.001 0.000 0.202 258 Q C -0.161 175.849 176.000 0.016 0.000 0.915 258 Q CA 0.043 55.841 55.803 -0.008 0.000 0.943 258 Q CB -0.115 28.582 28.738 -0.067 0.000 1.064 258 Q HN 0.638 nan 8.270 nan 0.000 0.511 259 H N 0.433 119.560 119.070 0.095 0.000 2.707 259 H HA 0.279 4.835 4.556 -0.001 0.000 0.359 259 H C -0.106 175.329 175.328 0.179 0.000 1.113 259 H CA 0.211 56.276 56.048 0.028 0.000 1.422 259 H CB 0.309 30.067 29.762 -0.007 0.000 1.443 259 H HN 0.016 nan 8.280 nan 0.000 0.591 260 F N 0.000 120.033 119.950 0.138 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 260 F CA 0.000 58.049 58.000 0.081 0.000 1.383 260 F CB 0.000 39.029 39.000 0.047 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574