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 3hop_1_B DATA FIRST_RESID 39 DATA SEQUENCE APWKKIQQNT FTRWCNEHLK CVSKRIANLQ TDLSDGLRLI ALLEVLSQKK DATA SEQUENCE MHRKHNQRPT FRQMQLENVS VALEFLDRES IKLVSIDSKA IVDGNLKLIL DATA SEQUENCE GLIWTLILHY SISMPMWDEE EDEEAKKQTP KQRLLGWIQN KLPQLPITNF DATA SEQUENCE SRDWQSGRAL GALVDSCAPG LCPDWDSWDA SKPVTNAREA MQQADDWLGI DATA SEQUENCE PQVITPEEIV DPNVDEHSVM TYLSQFPKAK L 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.457 177.584 -0.212 0.000 1.274 39 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 39 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 40 P HA -0.124 nan 4.420 nan 0.000 0.219 40 P C 1.512 178.806 177.300 -0.009 0.000 1.146 40 P CA 1.677 64.758 63.100 -0.031 0.000 0.808 40 P CB -0.025 31.698 31.700 0.038 0.000 0.779 41 W N 0.201 121.481 121.300 -0.032 0.000 2.595 41 W HA 0.081 4.738 4.660 -0.005 0.000 0.257 41 W C 0.901 177.383 176.519 -0.062 0.000 1.267 41 W CA 0.357 57.678 57.345 -0.041 0.000 1.300 41 W CB -0.929 28.510 29.460 -0.035 0.000 1.120 41 W HN -0.038 nan 8.180 nan 0.000 0.618 42 K N 1.371 121.354 120.400 -0.694 0.000 2.288 42 K HA -0.115 4.202 4.320 -0.005 0.000 0.201 42 K C 2.122 178.519 176.600 -0.338 0.000 1.048 42 K CA 1.946 57.789 56.287 -0.741 0.000 0.956 42 K CB 0.050 32.057 32.500 -0.821 0.000 0.746 42 K HN 0.055 nan 8.250 nan 0.000 0.461 43 K N -0.401 119.870 120.400 -0.215 0.000 2.374 43 K HA 0.215 4.532 4.320 -0.005 0.000 0.196 43 K C 1.573 178.118 176.600 -0.093 0.000 1.023 43 K CA 0.171 56.374 56.287 -0.140 0.000 1.103 43 K CB -0.700 31.739 32.500 -0.102 0.000 0.848 43 K HN 0.136 nan 8.250 nan 0.000 0.528 44 I N 1.797 122.336 120.570 -0.052 0.000 2.208 44 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 44 I C 3.098 179.165 176.117 -0.084 0.000 1.097 44 I CA 1.979 63.270 61.300 -0.015 0.000 1.363 44 I CB -0.328 37.708 38.000 0.059 0.000 1.051 44 I HN 0.385 nan 8.210 nan 0.000 0.413 45 Q N 0.791 120.479 119.800 -0.188 0.000 2.050 45 Q HA -0.300 4.037 4.340 -0.005 0.000 0.202 45 Q C 2.313 177.974 176.000 -0.565 0.000 0.980 45 Q CA 1.840 57.373 55.803 -0.450 0.000 0.840 45 Q CB -0.134 28.263 28.738 -0.569 0.000 0.898 45 Q HN 0.496 nan 8.270 nan 0.000 0.424 46 Q N -0.251 119.343 119.800 -0.343 0.000 2.124 46 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 46 Q C 1.560 177.544 176.000 -0.026 0.000 0.977 46 Q CA 1.580 57.278 55.803 -0.176 0.000 0.850 46 Q CB 0.054 28.732 28.738 -0.100 0.000 0.901 46 Q HN 0.447 nan 8.270 nan 0.000 0.429 47 N N -0.370 118.316 118.700 -0.023 0.000 2.120 47 N HA -0.108 4.629 4.740 -0.005 0.000 0.188 47 N C 1.685 177.266 175.510 0.117 0.000 1.024 47 N CA 1.889 54.966 53.050 0.045 0.000 0.852 47 N CB -0.581 37.923 38.487 0.028 0.000 1.003 47 N HN 0.234 nan 8.380 nan 0.000 0.424 48 T N 1.348 115.977 114.554 0.124 0.000 2.770 48 T HA -0.002 4.345 4.350 -0.005 0.000 0.263 48 T C 1.604 176.571 174.700 0.444 0.000 1.039 48 T CA 0.598 62.849 62.100 0.252 0.000 1.142 48 T CB -0.310 68.697 68.868 0.231 0.000 0.868 48 T HN 0.033 nan 8.240 nan 0.000 0.435 49 F N 2.274 122.319 119.950 0.157 0.000 2.091 49 F HA -0.149 4.376 4.527 -0.004 0.000 0.299 49 F C 2.828 178.786 175.800 0.263 0.000 1.103 49 F CA 0.884 59.007 58.000 0.205 0.000 1.228 49 F CB -1.919 37.167 39.000 0.144 0.000 0.984 49 F HN 0.158 nan 8.300 nan 0.000 0.477 50 T N 0.152 114.928 114.554 0.370 0.000 2.708 50 T HA -0.175 4.172 4.350 -0.005 0.000 0.266 50 T C 2.141 176.977 174.700 0.226 0.000 1.037 50 T CA 1.405 63.655 62.100 0.250 0.000 1.146 50 T CB -0.218 68.744 68.868 0.157 0.000 0.865 50 T HN 0.215 nan 8.240 nan 0.000 0.435 51 R N -0.495 120.142 120.500 0.227 0.000 2.075 51 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 51 R C 2.284 178.710 176.300 0.210 0.000 1.126 51 R CA 1.416 57.624 56.100 0.179 0.000 0.963 51 R CB -0.454 29.946 30.300 0.167 0.000 0.858 51 R HN 0.462 nan 8.270 nan 0.000 0.435 52 W N 1.304 122.689 121.300 0.141 0.000 2.317 52 W HA -0.293 4.365 4.660 -0.003 0.000 0.318 52 W C 2.156 178.791 176.519 0.192 0.000 1.227 52 W CA 1.415 58.853 57.345 0.155 0.000 1.269 52 W CB -0.468 29.093 29.460 0.170 0.000 1.155 52 W HN 0.034 nan 8.180 nan 0.000 0.484 53 C N 0.806 120.289 119.300 0.304 0.000 2.413 53 C HA -0.218 4.239 4.460 -0.005 0.000 0.276 53 C C 2.404 177.370 174.990 -0.040 0.000 1.248 53 C CA 1.465 60.525 59.018 0.071 0.000 1.742 53 C CB -1.689 26.152 27.740 0.169 0.000 2.017 53 C HN 0.434 nan 8.230 nan 0.000 0.481 54 N N 0.868 119.571 118.700 0.005 0.000 2.166 54 N HA -0.125 4.612 4.740 -0.005 0.000 0.186 54 N C 1.627 177.070 175.510 -0.112 0.000 1.019 54 N CA 1.167 54.197 53.050 -0.033 0.000 0.856 54 N CB -0.499 37.993 38.487 0.009 0.000 0.993 54 N HN 0.524 nan 8.380 nan 0.000 0.426 55 E N 0.111 120.200 120.200 -0.185 0.000 2.110 55 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 55 E C 1.525 177.844 176.600 -0.467 0.000 0.988 55 E CA 1.127 57.331 56.400 -0.326 0.000 0.804 55 E CB -0.098 29.350 29.700 -0.420 0.000 0.745 55 E HN 0.516 nan 8.360 nan 0.000 0.458 56 H N -0.992 117.851 119.070 -0.379 0.000 2.512 56 H HA 0.077 4.630 4.556 -0.006 0.000 0.279 56 H C 1.651 176.828 175.328 -0.252 0.000 0.999 56 H CA 0.754 56.574 56.048 -0.379 0.000 1.283 56 H CB 0.291 29.706 29.762 -0.577 0.000 1.421 56 H HN 0.196 nan 8.280 nan 0.000 0.554 57 L N 1.460 122.617 121.223 -0.111 0.000 2.558 57 L HA -0.030 4.307 4.340 -0.005 0.000 0.225 57 L C 2.443 179.263 176.870 -0.084 0.000 1.128 57 L CA 0.208 54.997 54.840 -0.085 0.000 0.868 57 L CB -0.008 42.013 42.059 -0.063 0.000 1.006 57 L HN 0.223 nan 8.230 nan 0.000 0.454 58 K N -0.445 119.893 120.400 -0.104 0.000 2.211 58 K HA -0.133 4.184 4.320 -0.005 0.000 0.203 58 K C 1.535 178.091 176.600 -0.073 0.000 1.050 58 K CA 1.385 57.620 56.287 -0.087 0.000 0.945 58 K CB -0.336 32.102 32.500 -0.104 0.000 0.732 58 K HN 0.256 nan 8.250 nan 0.000 0.451 59 C N 0.748 120.001 119.300 -0.078 0.000 2.791 59 C HA 0.274 4.731 4.460 -0.005 0.000 0.270 59 C C 1.719 176.676 174.990 -0.055 0.000 1.257 59 C CA -0.389 58.590 59.018 -0.065 0.000 1.699 59 C CB -0.152 27.546 27.740 -0.069 0.000 1.904 59 C HN 0.411 nan 8.230 nan 0.000 0.603 60 V N -0.720 119.161 119.914 -0.056 0.000 3.426 60 V HA 0.330 4.447 4.120 -0.005 0.000 0.279 60 V C 0.126 176.194 176.094 -0.044 0.000 1.544 60 V CA 0.689 62.959 62.300 -0.051 0.000 1.017 60 V CB 0.784 32.570 31.823 -0.063 0.000 0.821 60 V HN 0.444 nan 8.190 nan 0.000 0.432 61 S N -0.101 115.574 115.700 -0.042 0.000 2.614 61 S HA 0.319 4.786 4.470 -0.005 0.000 0.280 61 S C -1.395 173.188 174.600 -0.030 0.000 1.111 61 S CA -0.771 57.408 58.200 -0.034 0.000 0.847 61 S CB 1.284 64.461 63.200 -0.039 0.000 1.079 61 S HN 0.182 nan 8.310 nan 0.000 0.452 62 K N 2.044 122.431 120.400 -0.022 0.000 2.319 62 K HA 0.220 4.537 4.320 -0.005 0.000 0.265 62 K C 0.770 177.361 176.600 -0.015 0.000 1.000 62 K CA -0.400 55.878 56.287 -0.016 0.000 0.943 62 K CB 0.341 32.835 32.500 -0.010 0.000 0.950 62 K HN 0.683 nan 8.250 nan 0.000 0.485 63 R N 1.882 122.376 120.500 -0.010 0.000 2.577 63 R HA 0.270 4.607 4.340 -0.005 0.000 0.269 63 R C -0.171 176.133 176.300 0.007 0.000 1.084 63 R CA -0.565 55.532 56.100 -0.005 0.000 1.163 63 R CB 0.323 30.622 30.300 -0.003 0.000 1.100 63 R HN 0.440 nan 8.270 nan 0.000 0.547 64 I N 1.952 122.533 120.570 0.019 0.000 2.452 64 I HA 0.039 4.206 4.170 -0.005 0.000 0.287 64 I C 0.988 177.126 176.117 0.035 0.000 1.079 64 I CA 0.148 61.467 61.300 0.032 0.000 1.387 64 I CB 1.565 39.597 38.000 0.054 0.000 1.404 64 I HN 0.895 nan 8.210 nan 0.000 0.522 65 A N 5.649 128.486 122.820 0.029 0.000 1.920 65 A HA 0.090 4.407 4.320 -0.005 0.000 0.209 65 A C 0.891 178.494 177.584 0.032 0.000 1.229 65 A CA 0.614 52.667 52.037 0.027 0.000 0.671 65 A CB 0.107 19.118 19.000 0.018 0.000 0.886 65 A HN 0.661 nan 8.150 nan 0.000 0.461 66 N N -0.066 118.653 118.700 0.032 0.000 2.448 66 N HA 0.324 5.061 4.740 -0.005 0.000 0.279 66 N C -0.120 175.415 175.510 0.041 0.000 1.025 66 N CA -0.492 52.578 53.050 0.032 0.000 0.898 66 N CB 1.639 40.139 38.487 0.022 0.000 1.303 66 N HN 0.027 nan 8.380 nan 0.000 0.495 67 L N 3.664 124.920 121.223 0.055 0.000 2.217 67 L HA 0.084 4.421 4.340 -0.005 0.000 0.211 67 L C 2.102 179.007 176.870 0.059 0.000 1.107 67 L CA 1.640 56.523 54.840 0.073 0.000 0.783 67 L CB -0.279 41.844 42.059 0.105 0.000 0.919 67 L HN 0.727 nan 8.230 nan 0.000 0.442 68 Q N -1.437 118.389 119.800 0.043 0.000 2.291 68 Q HA -0.156 4.181 4.340 -0.005 0.000 0.205 68 Q C 1.519 177.537 176.000 0.030 0.000 0.970 68 Q CA 1.902 57.725 55.803 0.034 0.000 0.876 68 Q CB 0.125 28.876 28.738 0.021 0.000 0.935 68 Q HN 0.675 nan 8.270 nan 0.000 0.455 69 T N -4.611 109.960 114.554 0.028 0.000 2.989 69 T HA 0.092 4.439 4.350 -0.005 0.000 0.250 69 T C 0.803 175.516 174.700 0.022 0.000 0.981 69 T CA 0.129 62.242 62.100 0.023 0.000 0.980 69 T CB 0.024 68.903 68.868 0.018 0.000 1.133 69 T HN 0.044 nan 8.240 nan 0.000 0.489 70 D N 1.127 121.542 120.400 0.025 0.000 2.340 70 D HA 0.282 4.919 4.640 -0.005 0.000 0.220 70 D C 1.405 177.715 176.300 0.017 0.000 1.039 70 D CA 0.215 54.227 54.000 0.020 0.000 0.866 70 D CB 0.315 41.128 40.800 0.023 0.000 0.913 70 D HN 0.415 nan 8.370 nan 0.000 0.523 71 L N -0.343 120.894 121.223 0.022 0.000 2.664 71 L HA 0.115 4.452 4.340 -0.005 0.000 0.233 71 L C 1.881 178.754 176.870 0.005 0.000 1.113 71 L CA 0.093 54.942 54.840 0.015 0.000 0.896 71 L CB 0.266 42.344 42.059 0.031 0.000 1.163 71 L HN -0.164 nan 8.230 nan 0.000 0.497 72 S N 0.729 116.435 115.700 0.009 0.000 2.447 72 S HA -0.139 4.328 4.470 -0.005 0.000 0.233 72 S C 1.422 176.019 174.600 -0.004 0.000 1.006 72 S CA 1.564 59.768 58.200 0.007 0.000 0.957 72 S CB -0.169 63.039 63.200 0.013 0.000 0.773 72 S HN 0.613 nan 8.310 nan 0.000 0.507 73 D N -0.400 119.995 120.400 -0.009 0.000 2.350 73 D HA 0.215 4.852 4.640 -0.005 0.000 0.213 73 D C 1.320 177.601 176.300 -0.032 0.000 1.031 73 D CA 0.888 54.876 54.000 -0.019 0.000 0.861 73 D CB -0.316 40.476 40.800 -0.013 0.000 0.926 73 D HN 0.366 nan 8.370 nan 0.000 0.520 74 G N 0.398 109.175 108.800 -0.038 0.000 2.284 74 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.230 74 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.230 74 G C 1.098 175.931 174.900 -0.111 0.000 1.021 74 G CA 0.303 45.362 45.100 -0.068 0.000 0.619 74 G HN 0.374 nan 8.290 nan 0.000 0.510 75 L N 0.024 121.196 121.223 -0.084 0.000 2.027 75 L HA 0.118 4.455 4.340 -0.005 0.000 0.206 75 L C 3.050 179.860 176.870 -0.100 0.000 1.074 75 L CA 1.855 56.635 54.840 -0.099 0.000 0.745 75 L CB -0.460 41.586 42.059 -0.021 0.000 0.898 75 L HN 0.198 nan 8.230 nan 0.000 0.433 76 R N -0.377 120.086 120.500 -0.062 0.000 2.075 76 R HA -0.132 4.205 4.340 -0.005 0.000 0.232 76 R C 2.243 178.504 176.300 -0.066 0.000 1.126 76 R CA 0.987 57.055 56.100 -0.053 0.000 0.963 76 R CB -0.509 29.776 30.300 -0.024 0.000 0.858 76 R HN 0.144 nan 8.270 nan 0.000 0.435 77 L N 1.437 122.624 121.223 -0.059 0.000 1.990 77 L HA -0.205 4.132 4.340 -0.005 0.000 0.213 77 L C 2.006 178.810 176.870 -0.111 0.000 1.072 77 L CA 1.749 56.556 54.840 -0.056 0.000 0.755 77 L CB -0.419 41.618 42.059 -0.036 0.000 0.889 77 L HN 0.152 nan 8.230 nan 0.000 0.432 78 I N -0.858 119.605 120.570 -0.177 0.000 2.208 78 I HA -0.332 3.835 4.170 -0.005 0.000 0.245 78 I C 2.566 178.547 176.117 -0.228 0.000 1.097 78 I CA 1.207 62.346 61.300 -0.268 0.000 1.363 78 I CB -0.658 37.060 38.000 -0.469 0.000 1.051 78 I HN 0.378 nan 8.210 nan 0.000 0.413 79 A N 0.809 123.527 122.820 -0.170 0.000 1.883 79 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 79 A C 2.256 179.756 177.584 -0.140 0.000 1.186 79 A CA 1.781 53.738 52.037 -0.134 0.000 0.624 79 A CB -0.883 18.060 19.000 -0.095 0.000 0.822 79 A HN 0.392 nan 8.150 nan 0.000 0.444 80 L N -0.115 121.031 121.223 -0.128 0.000 1.994 80 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 80 L C 2.306 179.059 176.870 -0.194 0.000 1.071 80 L CA 1.834 56.585 54.840 -0.148 0.000 0.745 80 L CB -0.657 41.344 42.059 -0.096 0.000 0.892 80 L HN 0.417 nan 8.230 nan 0.000 0.431 81 L N -0.755 120.376 121.223 -0.153 0.000 2.083 81 L HA -0.194 4.143 4.340 -0.005 0.000 0.209 81 L C 2.535 179.304 176.870 -0.169 0.000 1.083 81 L CA 1.352 56.121 54.840 -0.118 0.000 0.752 81 L CB -0.667 41.376 42.059 -0.027 0.000 0.899 81 L HN 0.385 nan 8.230 nan 0.000 0.433 82 E N -0.328 119.735 120.200 -0.229 0.000 2.072 82 E HA -0.174 4.173 4.350 -0.005 0.000 0.191 82 E C 2.301 178.820 176.600 -0.136 0.000 0.985 82 E CA 1.205 57.484 56.400 -0.201 0.000 0.801 82 E CB -0.017 29.568 29.700 -0.192 0.000 0.750 82 E HN 0.294 nan 8.360 nan 0.000 0.452 83 V N 1.376 121.195 119.914 -0.159 0.000 2.407 83 V HA -0.198 3.919 4.120 -0.005 0.000 0.245 83 V C 2.293 178.271 176.094 -0.195 0.000 1.041 83 V CA 1.179 63.394 62.300 -0.142 0.000 1.040 83 V CB -0.320 31.429 31.823 -0.122 0.000 0.671 83 V HN 0.219 nan 8.190 nan 0.000 0.455 84 L N 0.826 121.833 121.223 -0.359 0.000 2.083 84 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 84 L C 2.622 179.196 176.870 -0.493 0.000 1.083 84 L CA 1.949 56.412 54.840 -0.629 0.000 0.752 84 L CB -0.646 40.692 42.059 -1.202 0.000 0.899 84 L HN 0.549 nan 8.230 nan 0.000 0.433 85 S N -2.053 113.506 115.700 -0.235 0.000 2.425 85 S HA -0.107 4.360 4.470 -0.005 0.000 0.225 85 S C 1.090 175.752 174.600 0.103 0.000 1.024 85 S CA -0.036 58.227 58.200 0.105 0.000 0.951 85 S CB 0.031 63.453 63.200 0.369 0.000 0.796 85 S HN 0.434 nan 8.310 nan 0.000 0.498 86 Q N 0.487 120.301 119.800 0.023 0.000 2.481 86 Q HA -0.147 4.190 4.340 -0.005 0.000 0.272 86 Q C -0.861 175.174 176.000 0.058 0.000 1.157 86 Q CA 1.237 57.054 55.803 0.024 0.000 0.935 86 Q CB -2.017 26.735 28.738 0.023 0.000 1.338 86 Q HN 0.774 nan 8.270 nan 0.000 0.494 87 K N 0.038 120.491 120.400 0.088 0.000 2.395 87 K HA 0.553 4.870 4.320 -0.005 0.000 0.247 87 K C 0.047 176.659 176.600 0.020 0.000 0.973 87 K CA -1.073 55.281 56.287 0.112 0.000 0.828 87 K CB 1.638 34.295 32.500 0.262 0.000 1.272 87 K HN -0.232 nan 8.250 nan 0.000 0.439 88 K N 1.303 121.709 120.400 0.011 0.000 2.098 88 K HA 0.326 4.643 4.320 -0.005 0.000 0.257 88 K C 0.424 176.965 176.600 -0.100 0.000 0.999 88 K CA -0.593 55.655 56.287 -0.065 0.000 0.924 88 K CB 0.500 32.985 32.500 -0.025 0.000 1.028 88 K HN 0.490 nan 8.250 nan 0.000 0.466 89 M N 3.119 122.583 119.600 -0.227 0.000 2.252 89 M HA -0.061 4.416 4.480 -0.005 0.000 0.329 89 M C 1.897 178.207 176.300 0.017 0.000 1.101 89 M CA 0.504 55.682 55.300 -0.203 0.000 1.117 89 M CB -0.245 32.206 32.600 -0.247 0.000 1.563 89 M HN 0.645 nan 8.290 nan 0.000 0.445 90 H N 2.298 121.433 119.070 0.109 0.000 2.389 90 H HA 0.018 4.571 4.556 -0.006 0.000 0.299 90 H C 0.316 175.684 175.328 0.066 0.000 1.081 90 H CA 0.841 56.958 56.048 0.114 0.000 1.345 90 H CB -0.039 29.814 29.762 0.151 0.000 1.393 90 H HN 0.642 nan 8.280 nan 0.000 0.520 91 R N 0.871 121.070 120.500 -0.501 0.000 2.807 91 R HA 0.459 4.796 4.340 -0.005 0.000 0.276 91 R C -0.939 175.256 176.300 -0.176 0.000 0.979 91 R CA -1.057 54.891 56.100 -0.253 0.000 0.928 91 R CB 1.839 32.016 30.300 -0.206 0.000 1.191 91 R HN -0.124 nan 8.270 nan 0.000 0.471 92 K N 1.867 122.211 120.400 -0.094 0.000 2.397 92 K HA 0.049 4.366 4.320 -0.005 0.000 0.265 92 K C 0.131 176.709 176.600 -0.037 0.000 0.982 92 K CA 0.239 56.478 56.287 -0.080 0.000 0.931 92 K CB 0.158 32.599 32.500 -0.099 0.000 0.943 92 K HN 0.715 nan 8.250 nan 0.000 0.501 93 H N -1.230 117.778 119.070 -0.104 0.000 2.960 93 H HA 0.347 4.900 4.556 -0.006 0.000 0.303 93 H C -1.022 174.256 175.328 -0.082 0.000 1.412 93 H CA -1.071 54.919 56.048 -0.097 0.000 1.227 93 H CB 0.932 30.631 29.762 -0.105 0.000 1.912 93 H HN 0.374 nan 8.280 nan 0.000 0.583 94 N N 1.851 120.542 118.700 -0.014 0.000 2.420 94 N HA 0.015 4.752 4.740 -0.005 0.000 0.249 94 N C 1.039 176.519 175.510 -0.049 0.000 1.033 94 N CA -0.289 52.717 53.050 -0.075 0.000 0.944 94 N CB 1.895 40.346 38.487 -0.060 0.000 1.113 94 N HN 0.492 nan 8.380 nan 0.000 0.502 95 Q N 1.462 121.181 119.800 -0.135 0.000 2.226 95 Q HA -0.070 4.267 4.340 -0.005 0.000 0.204 95 Q C 0.110 176.097 176.000 -0.022 0.000 0.975 95 Q CA 1.231 56.984 55.803 -0.083 0.000 0.866 95 Q CB 0.190 28.865 28.738 -0.105 0.000 0.915 95 Q HN 0.407 nan 8.270 nan 0.000 0.440 96 R N 1.371 121.853 120.500 -0.030 0.000 2.651 96 R HA 0.258 4.595 4.340 -0.005 0.000 0.282 96 R C -2.444 173.837 176.300 -0.030 0.000 1.565 96 R CA -1.422 54.667 56.100 -0.018 0.000 1.661 96 R CB 1.068 31.361 30.300 -0.012 0.000 1.189 96 R HN 0.027 nan 8.270 nan 0.000 0.621 97 P HA -0.006 nan 4.420 nan 0.000 0.265 97 P C 0.071 177.339 177.300 -0.053 0.000 1.222 97 P CA 0.361 63.409 63.100 -0.086 0.000 0.767 97 P CB 1.560 33.216 31.700 -0.073 0.000 0.801 98 T N 2.333 116.852 114.554 -0.059 0.000 2.975 98 T HA 0.285 4.632 4.350 -0.005 0.000 0.257 98 T C 0.067 174.895 174.700 0.212 0.000 1.003 98 T CA 0.084 62.231 62.100 0.077 0.000 0.932 98 T CB -0.142 68.804 68.868 0.129 0.000 1.087 98 T HN 0.434 nan 8.240 nan 0.000 0.512 99 F N -1.651 118.303 119.950 0.007 0.000 2.692 99 F HA 0.629 5.154 4.527 -0.004 0.000 0.320 99 F C 0.865 176.670 175.800 0.009 0.000 1.123 99 F CA -1.558 56.446 58.000 0.007 0.000 0.961 99 F CB 0.773 39.776 39.000 0.005 0.000 1.383 99 F HN -0.365 nan 8.300 nan 0.000 0.483 100 R N 0.002 120.619 120.500 0.196 0.000 2.091 100 R HA -0.198 4.139 4.340 -0.005 0.000 0.238 100 R C 1.938 178.231 176.300 -0.011 0.000 1.136 100 R CA 2.335 58.480 56.100 0.075 0.000 0.959 100 R CB -0.288 30.076 30.300 0.106 0.000 0.856 100 R HN 0.859 nan 8.270 nan 0.000 0.437 101 Q N 0.244 120.046 119.800 0.004 0.000 2.124 101 Q HA -0.096 4.241 4.340 -0.005 0.000 0.202 101 Q C 1.866 177.730 176.000 -0.227 0.000 0.977 101 Q CA 1.923 57.689 55.803 -0.062 0.000 0.850 101 Q CB -0.020 28.775 28.738 0.095 0.000 0.901 101 Q HN 0.419 nan 8.270 nan 0.000 0.429 102 M N -0.672 118.634 119.600 -0.491 0.000 2.319 102 M HA -0.116 4.361 4.480 -0.005 0.000 0.265 102 M C 1.966 178.150 176.300 -0.193 0.000 1.068 102 M CA 1.191 56.264 55.300 -0.377 0.000 1.118 102 M CB -0.028 32.257 32.600 -0.526 0.000 1.395 102 M HN 0.203 nan 8.290 nan 0.000 0.435 103 Q N 0.444 120.150 119.800 -0.157 0.000 2.119 103 Q HA -0.101 4.236 4.340 -0.005 0.000 0.201 103 Q C 2.142 178.110 176.000 -0.054 0.000 0.972 103 Q CA 1.093 56.849 55.803 -0.078 0.000 0.847 103 Q CB -0.162 28.547 28.738 -0.049 0.000 0.903 103 Q HN 0.524 nan 8.270 nan 0.000 0.433 104 L N 0.880 122.072 121.223 -0.053 0.000 2.131 104 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 104 L C 1.965 178.820 176.870 -0.024 0.000 1.092 104 L CA 1.316 56.141 54.840 -0.026 0.000 0.759 104 L CB -0.046 42.005 42.059 -0.014 0.000 0.903 104 L HN 0.309 nan 8.230 nan 0.000 0.435 105 E N -0.384 119.790 120.200 -0.043 0.000 2.028 105 E HA -0.201 4.146 4.350 -0.005 0.000 0.191 105 E C 1.831 178.420 176.600 -0.019 0.000 0.988 105 E CA 1.257 57.640 56.400 -0.029 0.000 0.799 105 E CB -0.097 29.575 29.700 -0.046 0.000 0.755 105 E HN 0.486 nan 8.360 nan 0.000 0.447 106 N N 0.690 119.374 118.700 -0.027 0.000 2.104 106 N HA -0.143 4.594 4.740 -0.005 0.000 0.190 106 N C 1.873 177.349 175.510 -0.056 0.000 1.024 106 N CA 0.890 53.918 53.050 -0.038 0.000 0.853 106 N CB -0.495 37.969 38.487 -0.038 0.000 1.008 106 N HN -0.016 nan 8.380 nan 0.000 0.424 107 V N 0.501 120.395 119.914 -0.034 0.000 2.626 107 V HA -0.120 3.997 4.120 -0.005 0.000 0.252 107 V C 2.050 178.150 176.094 0.010 0.000 1.067 107 V CA 1.277 63.568 62.300 -0.015 0.000 1.081 107 V CB -0.459 31.361 31.823 -0.005 0.000 0.686 107 V HN 0.280 nan 8.190 nan 0.000 0.468 108 S N -0.012 115.696 115.700 0.014 0.000 2.355 108 S HA -0.137 4.330 4.470 -0.005 0.000 0.222 108 S C 2.033 176.677 174.600 0.074 0.000 1.031 108 S CA 1.338 59.562 58.200 0.040 0.000 0.993 108 S CB -0.139 63.081 63.200 0.033 0.000 0.859 108 S HN 0.409 nan 8.310 nan 0.000 0.453 109 V N 2.057 121.999 119.914 0.047 0.000 2.469 109 V HA -0.208 3.909 4.120 -0.005 0.000 0.251 109 V C 2.497 178.682 176.094 0.152 0.000 1.064 109 V CA 1.691 64.025 62.300 0.057 0.000 1.066 109 V CB -1.165 30.616 31.823 -0.070 0.000 0.667 109 V HN 0.542 nan 8.190 nan 0.000 0.461 110 A N -0.574 122.292 122.820 0.076 0.000 1.935 110 A HA 0.005 4.322 4.320 -0.005 0.000 0.214 110 A C 2.009 179.703 177.584 0.182 0.000 1.178 110 A CA 1.067 53.164 52.037 0.100 0.000 0.640 110 A CB -0.345 18.660 19.000 0.009 0.000 0.825 110 A HN 0.398 nan 8.150 nan 0.000 0.447 111 L N 0.222 121.518 121.223 0.123 0.000 2.109 111 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 111 L C 2.257 179.182 176.870 0.091 0.000 1.086 111 L CA 1.753 56.649 54.840 0.093 0.000 0.760 111 L CB -1.115 40.979 42.059 0.057 0.000 0.910 111 L HN 0.464 nan 8.230 nan 0.000 0.437 112 E N -1.150 119.131 120.200 0.135 0.000 2.058 112 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 112 E C 2.103 178.708 176.600 0.009 0.000 0.997 112 E CA 1.455 57.906 56.400 0.085 0.000 0.801 112 E CB -0.324 29.500 29.700 0.207 0.000 0.746 112 E HN 0.355 nan 8.360 nan 0.000 0.450 113 F N 1.565 121.540 119.950 0.041 0.000 2.095 113 F HA -0.227 4.297 4.527 -0.005 0.000 0.298 113 F C 1.904 177.683 175.800 -0.036 0.000 1.104 113 F CA 1.368 59.367 58.000 -0.003 0.000 1.232 113 F CB -0.214 38.883 39.000 0.161 0.000 0.987 113 F HN -0.060 nan 8.300 nan 0.000 0.475 114 L N -0.088 121.138 121.223 0.004 0.000 2.012 114 L HA -0.271 4.066 4.340 -0.005 0.000 0.210 114 L C 2.212 178.960 176.870 -0.204 0.000 1.073 114 L CA 1.759 56.527 54.840 -0.120 0.000 0.748 114 L CB -0.865 41.191 42.059 -0.004 0.000 0.891 114 L HN 0.122 nan 8.230 nan 0.000 0.431 115 D N -0.408 119.905 120.400 -0.145 0.000 2.117 115 D HA -0.128 4.509 4.640 -0.005 0.000 0.198 115 D C 2.303 178.483 176.300 -0.199 0.000 0.982 115 D CA 0.781 54.692 54.000 -0.148 0.000 0.828 115 D CB -0.164 40.578 40.800 -0.096 0.000 0.967 115 D HN 0.167 nan 8.370 nan 0.000 0.464 116 R N 0.801 121.145 120.500 -0.260 0.000 2.170 116 R HA -0.100 4.237 4.340 -0.005 0.000 0.242 116 R C 1.196 177.313 176.300 -0.305 0.000 1.145 116 R CA 0.798 56.726 56.100 -0.288 0.000 0.984 116 R CB -0.167 29.922 30.300 -0.352 0.000 0.869 116 R HN 0.336 nan 8.270 nan 0.000 0.455 117 E N -0.151 119.816 120.200 -0.388 0.000 2.481 117 E HA 0.101 4.448 4.350 -0.005 0.000 0.198 117 E C -0.097 176.358 176.600 -0.242 0.000 1.027 117 E CA -0.075 56.130 56.400 -0.325 0.000 0.900 117 E CB 0.466 29.914 29.700 -0.420 0.000 0.993 117 E HN 0.025 nan 8.360 nan 0.000 0.482 118 S N 0.491 116.057 115.700 -0.224 0.000 3.812 118 S HA -0.178 4.289 4.470 -0.005 0.000 0.341 118 S C 0.230 174.697 174.600 -0.222 0.000 1.057 118 S CA 0.287 58.379 58.200 -0.181 0.000 1.015 118 S CB -1.837 61.278 63.200 -0.142 0.000 0.893 118 S HN 0.306 nan 8.310 nan 0.000 0.476 119 I N 1.265 121.661 120.570 -0.289 0.000 2.306 119 I HA 0.374 4.541 4.170 -0.005 0.000 0.288 119 I C 0.626 176.626 176.117 -0.195 0.000 1.036 119 I CA -0.359 60.730 61.300 -0.352 0.000 1.221 119 I CB 0.944 38.658 38.000 -0.476 0.000 1.385 119 I HN 0.295 nan 8.210 nan 0.000 0.472 120 K N 7.822 128.136 120.400 -0.144 0.000 2.368 120 K HA 0.578 4.895 4.320 -0.005 0.000 0.282 120 K C -0.693 175.862 176.600 -0.074 0.000 1.035 120 K CA -0.087 56.146 56.287 -0.090 0.000 0.973 120 K CB 0.299 32.760 32.500 -0.064 0.000 0.957 120 K HN 0.591 nan 8.250 nan 0.000 0.474 121 L N 1.117 122.311 121.223 -0.048 0.000 2.334 121 L HA 0.533 4.870 4.340 -0.005 0.000 0.272 121 L C -0.172 176.697 176.870 -0.001 0.000 1.020 121 L CA -1.505 53.320 54.840 -0.024 0.000 0.812 121 L CB 2.294 44.345 42.059 -0.014 0.000 1.264 121 L HN 0.403 nan 8.230 nan 0.000 0.439 122 V N 1.418 121.343 119.914 0.018 0.000 2.240 122 V HA 0.137 4.254 4.120 -0.005 0.000 0.265 122 V C 0.516 176.634 176.094 0.041 0.000 1.073 122 V CA -0.079 62.242 62.300 0.036 0.000 0.857 122 V CB 0.211 32.073 31.823 0.064 0.000 1.114 122 V HN 1.013 nan 8.190 nan 0.000 0.469 123 S N 2.081 117.799 115.700 0.030 0.000 3.127 123 S HA -0.190 4.277 4.470 -0.005 0.000 0.281 123 S C 0.304 174.922 174.600 0.030 0.000 1.293 123 S CA 0.698 58.915 58.200 0.029 0.000 1.156 123 S CB -1.316 61.905 63.200 0.034 0.000 1.389 123 S HN 0.571 nan 8.310 nan 0.000 0.672 124 I N 3.356 123.944 120.570 0.031 0.000 2.575 124 I HA 0.378 4.545 4.170 -0.005 0.000 0.285 124 I C 0.387 176.519 176.117 0.025 0.000 1.085 124 I CA 0.160 61.479 61.300 0.032 0.000 1.403 124 I CB 0.540 38.561 38.000 0.035 0.000 1.409 124 I HN 0.248 nan 8.210 nan 0.000 0.557 125 D N 2.595 123.011 120.400 0.026 0.000 2.596 125 D HA 0.270 4.907 4.640 -0.005 0.000 0.234 125 D C 0.374 176.688 176.300 0.025 0.000 1.181 125 D CA -0.788 53.226 54.000 0.024 0.000 0.856 125 D CB 0.983 41.796 40.800 0.021 0.000 1.498 125 D HN 0.250 nan 8.370 nan 0.000 0.446 126 S N -0.053 115.661 115.700 0.024 0.000 2.393 126 S HA -0.296 4.171 4.470 -0.005 0.000 0.234 126 S C 1.656 176.268 174.600 0.020 0.000 1.064 126 S CA 2.287 60.500 58.200 0.021 0.000 1.088 126 S CB -0.453 62.759 63.200 0.019 0.000 0.939 126 S HN 0.728 nan 8.310 nan 0.000 0.448 127 K N 1.466 121.879 120.400 0.020 0.000 2.097 127 K HA 0.056 4.373 4.320 -0.005 0.000 0.205 127 K C 2.206 178.819 176.600 0.022 0.000 1.050 127 K CA 1.293 57.592 56.287 0.020 0.000 0.938 127 K CB -0.503 32.010 32.500 0.021 0.000 0.718 127 K HN 0.280 nan 8.250 nan 0.000 0.442 128 A N 1.966 124.801 122.820 0.024 0.000 1.917 128 A HA -0.140 4.178 4.320 -0.005 0.000 0.219 128 A C 2.196 179.797 177.584 0.029 0.000 1.182 128 A CA 1.738 53.792 52.037 0.027 0.000 0.633 128 A CB -0.610 18.409 19.000 0.031 0.000 0.819 128 A HN 0.368 nan 8.150 nan 0.000 0.448 129 I N -0.963 119.624 120.570 0.029 0.000 2.233 129 I HA -0.155 4.012 4.170 -0.005 0.000 0.243 129 I C 2.306 178.436 176.117 0.022 0.000 1.093 129 I CA 0.879 62.196 61.300 0.029 0.000 1.380 129 I CB -0.242 37.775 38.000 0.027 0.000 1.067 129 I HN 0.140 nan 8.210 nan 0.000 0.413 130 V N 0.549 120.474 119.914 0.018 0.000 2.427 130 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 130 V C 1.321 177.426 176.094 0.018 0.000 1.051 130 V CA 1.739 64.048 62.300 0.014 0.000 1.048 130 V CB -0.581 31.248 31.823 0.011 0.000 0.666 130 V HN 0.392 nan 8.190 nan 0.000 0.456 131 D N 0.180 120.592 120.400 0.020 0.000 2.328 131 D HA 0.189 4.826 4.640 -0.005 0.000 0.226 131 D C 1.570 177.883 176.300 0.020 0.000 1.066 131 D CA 0.881 54.894 54.000 0.020 0.000 0.861 131 D CB -0.032 40.780 40.800 0.020 0.000 0.912 131 D HN 0.471 nan 8.370 nan 0.000 0.521 132 G N 2.190 111.003 108.800 0.023 0.000 2.323 132 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.292 132 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.292 132 G C 0.177 175.091 174.900 0.024 0.000 1.040 132 G CA -0.169 44.946 45.100 0.024 0.000 0.942 132 G HN 0.292 nan 8.290 nan 0.000 0.506 133 N N -0.088 118.627 118.700 0.026 0.000 2.427 133 N HA 0.195 4.932 4.740 -0.005 0.000 0.269 133 N C 1.431 176.961 175.510 0.034 0.000 1.235 133 N CA -0.144 52.921 53.050 0.026 0.000 0.934 133 N CB 0.804 39.308 38.487 0.028 0.000 1.121 133 N HN 0.297 nan 8.380 nan 0.000 0.480 134 L N 5.693 126.932 121.223 0.027 0.000 2.095 134 L HA 0.062 4.399 4.340 -0.005 0.000 0.204 134 L C 2.015 178.910 176.870 0.042 0.000 1.080 134 L CA 1.552 56.412 54.840 0.033 0.000 0.759 134 L CB -0.318 41.749 42.059 0.014 0.000 0.914 134 L HN 0.492 nan 8.230 nan 0.000 0.439 135 K N -0.499 119.918 120.400 0.028 0.000 2.044 135 K HA -0.198 4.119 4.320 -0.005 0.000 0.210 135 K C 2.054 178.695 176.600 0.068 0.000 1.049 135 K CA 2.004 58.313 56.287 0.036 0.000 0.927 135 K CB -0.398 32.115 32.500 0.022 0.000 0.713 135 K HN 0.351 nan 8.250 nan 0.000 0.443 136 L N 0.475 121.734 121.223 0.061 0.000 2.093 136 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 136 L C 2.353 179.277 176.870 0.090 0.000 1.085 136 L CA 1.023 55.905 54.840 0.071 0.000 0.755 136 L CB -0.353 41.737 42.059 0.053 0.000 0.904 136 L HN 0.204 nan 8.230 nan 0.000 0.435 137 I N -0.323 120.300 120.570 0.089 0.000 2.394 137 I HA -0.291 3.876 4.170 -0.005 0.000 0.251 137 I C 2.385 178.603 176.117 0.169 0.000 1.136 137 I CA 1.107 62.471 61.300 0.108 0.000 1.425 137 I CB -0.053 38.004 38.000 0.095 0.000 1.079 137 I HN 0.207 nan 8.210 nan 0.000 0.425 138 L N -0.028 121.312 121.223 0.195 0.000 2.072 138 L HA -0.084 4.253 4.340 -0.005 0.000 0.205 138 L C 2.675 179.777 176.870 0.386 0.000 1.079 138 L CA 1.431 56.472 54.840 0.335 0.000 0.752 138 L CB -1.148 41.040 42.059 0.214 0.000 0.906 138 L HN 0.299 nan 8.230 nan 0.000 0.436 139 G N 0.315 109.271 108.800 0.261 0.000 2.450 139 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.220 139 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.220 139 G C 1.572 176.593 174.900 0.201 0.000 1.130 139 G CA 0.940 46.196 45.100 0.259 0.000 0.760 139 G HN 0.234 nan 8.290 nan 0.000 0.557 140 L N 0.622 121.932 121.223 0.145 0.000 2.023 140 L HA 0.079 4.416 4.340 -0.005 0.000 0.205 140 L C 2.533 179.430 176.870 0.045 0.000 1.073 140 L CA 1.279 56.169 54.840 0.083 0.000 0.745 140 L CB -0.414 41.692 42.059 0.079 0.000 0.900 140 L HN 0.076 nan 8.230 nan 0.000 0.435 141 I N -0.678 119.931 120.570 0.064 0.000 2.264 141 I HA -0.346 3.821 4.170 -0.005 0.000 0.248 141 I C 2.450 178.364 176.117 -0.338 0.000 1.111 141 I CA 1.559 62.819 61.300 -0.068 0.000 1.382 141 I CB -1.715 36.282 38.000 -0.006 0.000 1.060 141 I HN 0.657 nan 8.210 nan 0.000 0.418 142 W N 1.929 122.942 121.300 -0.479 0.000 2.388 142 W HA -0.220 4.438 4.660 -0.004 0.000 0.294 142 W C 2.163 178.471 176.519 -0.351 0.000 1.212 142 W CA 1.530 58.546 57.345 -0.548 0.000 1.271 142 W CB -0.113 29.254 29.460 -0.155 0.000 1.126 142 W HN 0.084 nan 8.180 nan 0.000 0.535 143 T N 2.040 116.426 114.554 -0.280 0.000 2.833 143 T HA -0.168 4.179 4.350 -0.005 0.000 0.269 143 T C 1.852 176.369 174.700 -0.306 0.000 1.054 143 T CA 1.617 63.519 62.100 -0.330 0.000 1.135 143 T CB -0.399 68.390 68.868 -0.130 0.000 0.869 143 T HN 0.150 nan 8.240 nan 0.000 0.466 144 L N -0.091 121.006 121.223 -0.210 0.000 2.131 144 L HA 0.086 4.423 4.340 -0.005 0.000 0.206 144 L C 2.320 179.077 176.870 -0.188 0.000 1.087 144 L CA 0.860 55.699 54.840 -0.001 0.000 0.767 144 L CB -0.519 41.633 42.059 0.154 0.000 0.917 144 L HN 0.246 nan 8.230 nan 0.000 0.441 145 I N -0.217 119.943 120.570 -0.682 0.000 2.163 145 I HA -0.294 3.873 4.170 -0.005 0.000 0.240 145 I C 2.505 178.150 176.117 -0.787 0.000 1.081 145 I CA 1.076 61.796 61.300 -0.967 0.000 1.353 145 I CB -0.217 37.060 38.000 -1.206 0.000 1.054 145 I HN 0.191 nan 8.210 nan 0.000 0.407 146 L N 0.430 121.010 121.223 -1.070 0.000 2.042 146 L HA -0.284 4.053 4.340 -0.005 0.000 0.210 146 L C 2.530 179.083 176.870 -0.528 0.000 1.076 146 L CA 2.141 56.405 54.840 -0.960 0.000 0.749 146 L CB -0.800 40.563 42.059 -1.161 0.000 0.893 146 L HN 0.295 nan 8.230 nan 0.000 0.432 147 H N -1.981 116.785 119.070 -0.507 0.000 2.276 147 H HA -0.129 4.424 4.556 -0.006 0.000 0.307 147 H C 1.872 176.886 175.328 -0.523 0.000 1.061 147 H CA 2.271 58.043 56.048 -0.459 0.000 1.336 147 H CB -0.398 29.072 29.762 -0.486 0.000 1.396 147 H HN 0.374 nan 8.280 nan 0.000 0.503 148 Y N -0.994 119.160 120.300 -0.244 0.000 2.439 148 Y HA -0.010 4.537 4.550 -0.005 0.000 0.292 148 Y C 2.808 178.531 175.900 -0.296 0.000 1.130 148 Y CA 1.167 59.105 58.100 -0.270 0.000 1.254 148 Y CB 0.057 38.496 38.460 -0.035 0.000 1.000 148 Y HN 0.254 nan 8.280 nan 0.000 0.554 149 S N -1.473 114.125 115.700 -0.170 0.000 2.539 149 S HA 0.182 4.649 4.470 -0.005 0.000 0.226 149 S C 1.526 175.959 174.600 -0.279 0.000 1.054 149 S CA 0.096 58.205 58.200 -0.152 0.000 0.910 149 S CB 0.003 63.206 63.200 0.005 0.000 0.818 149 S HN 0.308 nan 8.310 nan 0.000 0.490 150 I N 0.314 120.666 120.570 -0.362 0.000 2.947 150 I HA 0.099 4.267 4.170 -0.005 0.000 0.263 150 I C 2.264 178.171 176.117 -0.349 0.000 1.130 150 I CA 0.473 61.571 61.300 -0.337 0.000 1.448 150 I CB -0.192 37.603 38.000 -0.341 0.000 1.222 150 I HN 0.153 nan 8.210 nan 0.000 0.453 151 S N 1.003 116.450 115.700 -0.421 0.000 2.345 151 S HA -0.124 4.343 4.470 -0.005 0.000 0.219 151 S C 2.012 176.082 174.600 -0.884 0.000 1.031 151 S CA 1.303 59.247 58.200 -0.428 0.000 0.984 151 S CB -0.329 62.715 63.200 -0.260 0.000 0.874 151 S HN 0.340 nan 8.310 nan 0.000 0.451 152 M N 2.037 120.839 119.600 -1.329 0.000 2.082 152 M HA -0.102 4.375 4.480 -0.005 0.000 0.258 152 M C -1.387 174.257 176.300 -1.094 0.000 1.069 152 M CA 1.834 55.902 55.300 -2.052 0.000 1.102 152 M CB -1.161 30.508 32.600 -1.552 0.000 1.336 152 M HN 0.130 nan 8.290 nan 0.000 0.404 153 P HA -0.087 nan 4.420 nan 0.000 0.223 153 P C 0.959 178.135 177.300 -0.207 0.000 1.151 153 P CA 1.124 64.022 63.100 -0.336 0.000 0.787 153 P CB -0.174 31.344 31.700 -0.304 0.000 0.788 154 M N -2.794 116.675 119.600 -0.218 0.000 2.505 154 M HA 0.084 4.561 4.480 -0.005 0.000 0.230 154 M C -0.243 176.127 176.300 0.116 0.000 1.153 154 M CA 0.029 55.313 55.300 -0.027 0.000 0.997 154 M CB -0.725 31.875 32.600 -0.000 0.000 1.606 154 M HN -0.059 nan 8.290 nan 0.000 0.481 155 W N 2.070 123.339 121.300 -0.052 0.000 2.304 155 W HA 0.248 4.904 4.660 -0.007 0.000 0.313 155 W C -0.023 176.483 176.519 -0.022 0.000 1.323 155 W CA -0.296 57.020 57.345 -0.049 0.000 1.223 155 W CB 0.171 29.588 29.460 -0.073 0.000 1.237 155 W HN 0.098 nan 8.180 nan 0.000 0.535 156 D N 2.403 122.920 120.400 0.195 0.000 2.365 156 D HA -0.005 4.632 4.640 -0.005 0.000 0.235 156 D C 0.719 177.047 176.300 0.046 0.000 1.368 156 D CA -0.199 53.864 54.000 0.105 0.000 1.001 156 D CB 0.810 41.668 40.800 0.097 0.000 1.364 156 D HN 0.605 nan 8.370 nan 0.000 0.577 157 E N 0.667 120.877 120.200 0.017 0.000 2.516 157 E HA 0.111 4.458 4.350 -0.005 0.000 0.199 157 E C 0.417 177.015 176.600 -0.004 0.000 1.069 157 E CA 0.133 56.522 56.400 -0.017 0.000 0.876 157 E CB 0.095 29.773 29.700 -0.038 0.000 0.843 157 E HN 0.446 nan 8.360 nan 0.000 0.530 158 E N 0.807 121.015 120.200 0.014 0.000 2.212 158 E HA 0.457 4.804 4.350 -0.005 0.000 0.270 158 E C 0.348 176.959 176.600 0.019 0.000 0.956 158 E CA -0.146 56.262 56.400 0.014 0.000 0.825 158 E CB 0.135 29.847 29.700 0.019 0.000 1.167 158 E HN 0.397 nan 8.360 nan 0.000 0.400 159 E N -1.523 118.686 120.200 0.015 0.000 2.269 159 E HA -0.119 4.228 4.350 -0.005 0.000 0.223 159 E C 0.303 176.915 176.600 0.021 0.000 1.244 159 E CA 2.133 58.544 56.400 0.018 0.000 0.713 159 E CB -2.728 26.985 29.700 0.022 0.000 1.178 159 E HN 1.729 nan 8.360 nan 0.000 0.370 160 D N -1.475 118.933 120.400 0.014 0.000 2.895 160 D HA 0.611 5.248 4.640 -0.005 0.000 0.258 160 D C 1.251 177.556 176.300 0.008 0.000 1.311 160 D CA 1.474 55.483 54.000 0.014 0.000 0.843 160 D CB -0.512 40.291 40.800 0.006 0.000 1.055 160 D HN 1.145 nan 8.370 nan 0.000 0.486 161 E N -0.535 119.672 120.200 0.010 0.000 2.057 161 E HA 0.190 4.537 4.350 -0.005 0.000 0.190 161 E C 2.060 178.667 176.600 0.012 0.000 0.969 161 E CA 1.185 57.590 56.400 0.008 0.000 0.812 161 E CB -0.769 28.935 29.700 0.007 0.000 0.777 161 E HN 0.734 nan 8.360 nan 0.000 0.455 162 E N -0.289 119.921 120.200 0.016 0.000 2.474 162 E HA 0.602 4.949 4.350 -0.005 0.000 0.194 162 E C 1.901 178.518 176.600 0.027 0.000 1.041 162 E CA 0.956 57.368 56.400 0.020 0.000 0.874 162 E CB 0.045 29.758 29.700 0.020 0.000 0.914 162 E HN 0.723 nan 8.360 nan 0.000 0.498 163 A N 0.049 122.887 122.820 0.029 0.000 2.169 163 A HA 0.404 4.721 4.320 -0.005 0.000 0.210 163 A C 2.447 180.054 177.584 0.039 0.000 1.168 163 A CA 1.401 53.461 52.037 0.040 0.000 0.813 163 A CB -0.100 18.926 19.000 0.044 0.000 0.861 163 A HN 0.520 nan 8.150 nan 0.000 0.481 164 K N -0.051 120.364 120.400 0.026 0.000 2.155 164 K HA 0.028 4.345 4.320 -0.005 0.000 0.203 164 K C 2.239 178.853 176.600 0.023 0.000 1.052 164 K CA 1.950 58.248 56.287 0.018 0.000 0.948 164 K CB -1.383 31.117 32.500 -0.000 0.000 0.728 164 K HN 0.643 nan 8.250 nan 0.000 0.448 165 K N 1.511 121.926 120.400 0.024 0.000 2.211 165 K HA -0.083 4.234 4.320 -0.005 0.000 0.204 165 K C 1.415 178.038 176.600 0.038 0.000 1.047 165 K CA 1.211 57.514 56.287 0.027 0.000 0.935 165 K CB -0.681 31.834 32.500 0.025 0.000 0.728 165 K HN 0.807 nan 8.250 nan 0.000 0.452 166 Q N 1.939 121.767 119.800 0.046 0.000 2.255 166 Q HA 0.098 4.435 4.340 -0.005 0.000 0.280 166 Q C 0.282 176.319 176.000 0.061 0.000 1.068 166 Q CA 0.178 56.017 55.803 0.059 0.000 0.911 166 Q CB 0.388 29.167 28.738 0.068 0.000 1.157 166 Q HN 0.646 nan 8.270 nan 0.000 0.380 167 T N 0.379 114.972 114.554 0.065 0.000 2.926 167 T HA 0.085 4.432 4.350 -0.005 0.000 0.307 167 T C -1.867 172.870 174.700 0.062 0.000 1.059 167 T CA -1.619 60.518 62.100 0.062 0.000 1.122 167 T CB 0.758 69.671 68.868 0.076 0.000 0.972 167 T HN 0.292 nan 8.240 nan 0.000 0.545 168 P HA -0.133 nan 4.420 nan 0.000 0.216 168 P C 1.625 178.940 177.300 0.025 0.000 1.153 168 P CA 1.203 64.300 63.100 -0.005 0.000 0.858 168 P CB 0.055 31.703 31.700 -0.088 0.000 0.789 169 K N 0.019 120.453 120.400 0.057 0.000 2.015 169 K HA -0.268 4.049 4.320 -0.005 0.000 0.216 169 K C 2.182 178.932 176.600 0.250 0.000 1.052 169 K CA 1.951 58.318 56.287 0.134 0.000 0.937 169 K CB -0.451 32.158 32.500 0.182 0.000 0.719 169 K HN 0.099 nan 8.250 nan 0.000 0.446 170 Q N -0.180 119.736 119.800 0.193 0.000 2.152 170 Q HA -0.195 4.142 4.340 -0.005 0.000 0.206 170 Q C 2.250 178.355 176.000 0.174 0.000 0.985 170 Q CA 1.772 57.682 55.803 0.178 0.000 0.863 170 Q CB -0.064 28.749 28.738 0.125 0.000 0.904 170 Q HN 0.303 nan 8.270 nan 0.000 0.422 171 R N -0.016 120.573 120.500 0.148 0.000 2.062 171 R HA -0.126 4.211 4.340 -0.005 0.000 0.231 171 R C 2.296 178.721 176.300 0.208 0.000 1.136 171 R CA 1.059 57.247 56.100 0.147 0.000 0.948 171 R CB -0.448 29.912 30.300 0.100 0.000 0.845 171 R HN 0.157 nan 8.270 nan 0.000 0.430 172 L N 0.983 122.330 121.223 0.206 0.000 2.079 172 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 172 L C 2.021 179.150 176.870 0.431 0.000 1.081 172 L CA 1.476 56.482 54.840 0.276 0.000 0.752 172 L CB -0.400 41.771 42.059 0.187 0.000 0.896 172 L HN 0.131 nan 8.230 nan 0.000 0.433 173 L N -0.584 120.895 121.223 0.426 0.000 2.027 173 L HA -0.010 4.327 4.340 -0.005 0.000 0.206 173 L C 2.380 179.366 176.870 0.193 0.000 1.074 173 L CA 1.979 56.985 54.840 0.277 0.000 0.745 173 L CB -1.265 40.903 42.059 0.182 0.000 0.898 173 L HN 0.313 nan 8.230 nan 0.000 0.433 174 G N -1.645 107.267 108.800 0.188 0.000 2.418 174 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.217 174 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.217 174 G C 1.424 176.419 174.900 0.158 0.000 1.158 174 G CA 0.702 45.883 45.100 0.136 0.000 0.771 174 G HN 0.603 nan 8.290 nan 0.000 0.545 175 W N 0.859 122.200 121.300 0.068 0.000 2.342 175 W HA 0.004 4.661 4.660 -0.004 0.000 0.297 175 W C 2.262 178.812 176.519 0.052 0.000 1.213 175 W CA 1.148 58.528 57.345 0.058 0.000 1.251 175 W CB -0.022 29.476 29.460 0.064 0.000 1.136 175 W HN 0.173 nan 8.180 nan 0.000 0.526 176 I N -0.093 120.679 120.570 0.337 0.000 2.277 176 I HA -0.289 3.878 4.170 -0.005 0.000 0.243 176 I C 2.507 178.632 176.117 0.013 0.000 1.094 176 I CA 1.295 62.730 61.300 0.225 0.000 1.393 176 I CB -0.612 37.588 38.000 0.334 0.000 1.078 176 I HN -0.018 nan 8.210 nan 0.000 0.417 177 Q N 0.367 120.176 119.800 0.015 0.000 2.112 177 Q HA -0.308 4.029 4.340 -0.005 0.000 0.206 177 Q C 1.848 177.790 176.000 -0.097 0.000 0.987 177 Q CA 2.291 58.070 55.803 -0.041 0.000 0.858 177 Q CB -0.417 28.311 28.738 -0.017 0.000 0.905 177 Q HN 0.454 nan 8.270 nan 0.000 0.420 178 N N 0.287 118.901 118.700 -0.142 0.000 2.289 178 N HA -0.149 4.588 4.740 -0.005 0.000 0.184 178 N C 1.264 176.615 175.510 -0.265 0.000 1.016 178 N CA 0.961 53.888 53.050 -0.205 0.000 0.872 178 N CB 0.220 38.555 38.487 -0.253 0.000 0.973 178 N HN -0.022 nan 8.380 nan 0.000 0.433 179 K N -0.230 119.967 120.400 -0.338 0.000 2.365 179 K HA 0.153 4.470 4.320 -0.005 0.000 0.197 179 K C -0.015 176.468 176.600 -0.195 0.000 1.042 179 K CA 0.375 56.478 56.287 -0.307 0.000 0.987 179 K CB 0.401 32.671 32.500 -0.382 0.000 0.779 179 K HN 0.305 nan 8.250 nan 0.000 0.484 180 L N 2.239 123.363 121.223 -0.164 0.000 2.594 180 L HA 0.193 4.530 4.340 -0.005 0.000 0.245 180 L C -1.809 174.997 176.870 -0.106 0.000 1.460 180 L CA -1.064 53.687 54.840 -0.149 0.000 0.865 180 L CB 1.512 43.462 42.059 -0.182 0.000 1.131 180 L HN -0.169 nan 8.230 nan 0.000 0.506 181 P HA -0.139 nan 4.420 nan 0.000 0.221 181 P C 0.808 178.084 177.300 -0.039 0.000 1.150 181 P CA 1.040 64.105 63.100 -0.058 0.000 0.800 181 P CB 0.443 32.114 31.700 -0.049 0.000 0.787 182 Q N -0.905 118.883 119.800 -0.021 0.000 2.280 182 Q HA 0.193 4.530 4.340 -0.005 0.000 0.201 182 Q C -0.023 175.981 176.000 0.006 0.000 0.890 182 Q CA -0.089 55.718 55.803 0.006 0.000 0.947 182 Q CB 0.296 29.059 28.738 0.042 0.000 1.081 182 Q HN 0.223 nan 8.270 nan 0.000 0.502 183 L N 2.645 123.841 121.223 -0.045 0.000 2.388 183 L HA 0.367 4.704 4.340 -0.005 0.000 0.267 183 L C -2.504 174.296 176.870 -0.117 0.000 0.995 183 L CA -1.960 52.829 54.840 -0.085 0.000 0.864 183 L CB 1.751 43.709 42.059 -0.169 0.000 1.216 183 L HN -0.183 nan 8.230 nan 0.000 0.430 184 P HA 0.160 nan 4.420 nan 0.000 0.267 184 P C -0.428 176.795 177.300 -0.129 0.000 1.328 184 P CA 0.262 63.307 63.100 -0.092 0.000 0.990 184 P CB 0.068 31.728 31.700 -0.067 0.000 1.168 185 I N 3.951 124.438 120.570 -0.137 0.000 2.307 185 I HA 0.124 4.291 4.170 -0.005 0.000 0.289 185 I C 1.605 177.651 176.117 -0.119 0.000 1.021 185 I CA -0.050 61.151 61.300 -0.166 0.000 1.224 185 I CB 1.345 39.247 38.000 -0.164 0.000 1.376 185 I HN 0.271 nan 8.210 nan 0.000 0.470 186 T N 1.073 115.559 114.554 -0.113 0.000 3.023 186 T HA 0.232 4.579 4.350 -0.005 0.000 0.253 186 T C 0.241 174.887 174.700 -0.090 0.000 1.038 186 T CA -0.166 61.886 62.100 -0.080 0.000 0.962 186 T CB -0.202 68.638 68.868 -0.046 0.000 1.018 186 T HN 0.641 nan 8.240 nan 0.000 0.521 187 N N -0.384 118.239 118.700 -0.128 0.000 2.853 187 N HA 0.456 5.194 4.740 -0.005 0.000 0.258 187 N C -1.231 174.227 175.510 -0.087 0.000 1.444 187 N CA -1.258 51.745 53.050 -0.077 0.000 0.837 187 N CB 0.183 38.699 38.487 0.047 0.000 1.489 187 N HN -0.016 nan 8.380 nan 0.000 0.529 188 F N -0.741 119.368 119.950 0.265 0.000 2.923 188 F HA 0.514 5.039 4.527 -0.004 0.000 0.314 188 F C 1.304 177.248 175.800 0.241 0.000 1.196 188 F CA -0.325 57.831 58.000 0.260 0.000 1.320 188 F CB 0.202 39.266 39.000 0.106 0.000 0.953 188 F HN 0.678 nan 8.300 nan 0.000 0.505 189 S N 0.271 116.206 115.700 0.392 0.000 3.830 189 S HA 0.271 4.738 4.470 -0.005 0.000 0.172 189 S C 2.358 177.080 174.600 0.203 0.000 0.966 189 S CA 0.723 59.067 58.200 0.241 0.000 1.124 189 S CB -0.578 62.695 63.200 0.122 0.000 1.697 189 S HN 0.070 nan 8.310 nan 0.000 0.872 190 R N 1.439 121.993 120.500 0.090 0.000 2.127 190 R HA -0.046 4.291 4.340 -0.005 0.000 0.238 190 R C 1.573 177.863 176.300 -0.017 0.000 1.134 190 R CA 2.327 58.445 56.100 0.030 0.000 0.975 190 R CB -2.046 28.248 30.300 -0.010 0.000 0.865 190 R HN 0.729 nan 8.270 nan 0.000 0.447 191 D N -1.264 119.089 120.400 -0.079 0.000 2.310 191 D HA -0.110 4.527 4.640 -0.005 0.000 0.212 191 D C 0.827 176.771 176.300 -0.593 0.000 0.965 191 D CA 0.784 54.574 54.000 -0.350 0.000 0.879 191 D CB -0.140 40.369 40.800 -0.485 0.000 0.921 191 D HN 0.799 nan 8.370 nan 0.000 0.510 192 W N 0.797 122.106 121.300 0.014 0.000 3.220 192 W HA 0.240 4.897 4.660 -0.004 0.000 0.328 192 W C 2.201 178.749 176.519 0.047 0.000 1.205 192 W CA -0.512 56.857 57.345 0.040 0.000 1.773 192 W CB -0.058 29.448 29.460 0.076 0.000 1.086 192 W HN -0.060 nan 8.180 nan 0.000 0.622 193 Q N 0.821 120.691 119.800 0.117 0.000 2.119 193 Q HA -0.166 4.171 4.340 -0.005 0.000 0.201 193 Q C 2.257 178.307 176.000 0.083 0.000 0.972 193 Q CA 2.009 57.868 55.803 0.095 0.000 0.847 193 Q CB -0.087 28.678 28.738 0.044 0.000 0.903 193 Q HN 0.195 nan 8.270 nan 0.000 0.433 194 S N -1.701 114.039 115.700 0.067 0.000 2.603 194 S HA 0.146 4.613 4.470 -0.005 0.000 0.220 194 S C 1.389 176.078 174.600 0.149 0.000 0.967 194 S CA 0.629 58.882 58.200 0.088 0.000 0.920 194 S CB 0.268 63.513 63.200 0.074 0.000 0.773 194 S HN 0.656 nan 8.310 nan 0.000 0.529 195 G N 1.732 110.638 108.800 0.177 0.000 2.284 195 G HA2 -0.389 3.569 3.960 -0.005 0.000 0.261 195 G HA3 -0.389 3.569 3.960 -0.005 0.000 0.261 195 G C 1.091 176.204 174.900 0.356 0.000 0.997 195 G CA 0.549 45.807 45.100 0.263 0.000 0.621 195 G HN 0.554 nan 8.290 nan 0.000 0.534 196 R N 0.684 121.349 120.500 0.275 0.000 2.090 196 R HA 0.377 4.714 4.340 -0.005 0.000 0.228 196 R C 3.150 179.432 176.300 -0.030 0.000 1.110 196 R CA 1.764 58.020 56.100 0.259 0.000 0.973 196 R CB -0.420 30.046 30.300 0.276 0.000 0.869 196 R HN 0.581 nan 8.270 nan 0.000 0.440 197 A N 0.924 123.641 122.820 -0.172 0.000 1.972 197 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 197 A C 2.082 179.607 177.584 -0.099 0.000 1.169 197 A CA 1.138 52.914 52.037 -0.436 0.000 0.635 197 A CB -0.551 17.859 19.000 -0.983 0.000 0.810 197 A HN 0.212 nan 8.150 nan 0.000 0.446 198 L N -0.903 120.468 121.223 0.246 0.000 2.042 198 L HA -0.171 4.166 4.340 -0.005 0.000 0.210 198 L C 2.787 179.751 176.870 0.156 0.000 1.076 198 L CA 1.229 56.287 54.840 0.364 0.000 0.749 198 L CB -0.650 41.655 42.059 0.410 0.000 0.893 198 L HN 0.516 nan 8.230 nan 0.000 0.432 199 G N -1.028 107.811 108.800 0.065 0.000 2.394 199 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.215 199 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.215 199 G C 1.775 176.389 174.900 -0.476 0.000 1.165 199 G CA 0.643 45.675 45.100 -0.114 0.000 0.784 199 G HN 0.447 nan 8.290 nan 0.000 0.535 200 A N 0.673 122.881 122.820 -1.019 0.000 1.892 200 A HA -0.063 4.254 4.320 -0.005 0.000 0.218 200 A C 2.371 179.545 177.584 -0.683 0.000 1.188 200 A CA 1.914 52.974 52.037 -1.627 0.000 0.631 200 A CB -0.544 17.264 19.000 -1.986 0.000 0.822 200 A HN 0.503 nan 8.150 nan 0.000 0.447 201 L N -0.247 120.747 121.223 -0.381 0.000 2.056 201 L HA -0.064 4.273 4.340 -0.005 0.000 0.207 201 L C 2.354 179.150 176.870 -0.125 0.000 1.078 201 L CA 1.874 56.590 54.840 -0.206 0.000 0.749 201 L CB -0.504 41.482 42.059 -0.122 0.000 0.901 201 L HN 0.142 nan 8.230 nan 0.000 0.433 202 V N -0.208 119.681 119.914 -0.041 0.000 2.358 202 V HA -0.268 3.849 4.120 -0.005 0.000 0.246 202 V C 2.290 178.446 176.094 0.103 0.000 1.047 202 V CA 1.943 64.331 62.300 0.146 0.000 1.035 202 V CB -0.720 31.254 31.823 0.252 0.000 0.658 202 V HN 0.514 nan 8.190 nan 0.000 0.452 203 D N -0.361 120.042 120.400 0.005 0.000 2.117 203 D HA -0.179 4.458 4.640 -0.005 0.000 0.198 203 D C 2.389 178.695 176.300 0.011 0.000 0.982 203 D CA 1.459 55.469 54.000 0.017 0.000 0.828 203 D CB -0.140 40.681 40.800 0.034 0.000 0.967 203 D HN 0.279 nan 8.370 nan 0.000 0.464 204 S N -1.320 114.350 115.700 -0.051 0.000 2.392 204 S HA -0.213 4.254 4.470 -0.005 0.000 0.232 204 S C 2.067 176.681 174.600 0.022 0.000 1.041 204 S CA 1.508 59.684 58.200 -0.039 0.000 1.026 204 S CB -0.615 62.518 63.200 -0.112 0.000 0.845 204 S HN 0.515 nan 8.310 nan 0.000 0.465 205 C N 0.695 120.049 119.300 0.089 0.000 2.467 205 C HA 0.570 5.027 4.460 -0.005 0.000 0.279 205 C C 1.295 176.396 174.990 0.185 0.000 1.347 205 C CA 0.037 59.164 59.018 0.182 0.000 1.748 205 C CB -1.029 26.909 27.740 0.329 0.000 1.977 205 C HN 0.668 nan 8.230 nan 0.000 0.501 206 A N 0.734 123.645 122.820 0.151 0.000 2.679 206 A HA 0.585 4.902 4.320 -0.005 0.000 0.288 206 A C -3.019 174.572 177.584 0.012 0.000 1.160 206 A CA -0.784 51.320 52.037 0.112 0.000 0.763 206 A CB 0.359 19.459 19.000 0.168 0.000 1.270 206 A HN 0.142 nan 8.150 nan 0.000 0.417 207 P HA 0.391 nan 4.420 nan 0.000 0.267 207 P C 1.181 178.451 177.300 -0.050 0.000 1.205 207 P CA 1.819 64.920 63.100 0.001 0.000 0.765 207 P CB 1.094 32.803 31.700 0.015 0.000 0.828 208 G N 1.855 110.628 108.800 -0.045 0.000 2.316 208 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.203 208 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.203 208 G C 0.810 175.655 174.900 -0.092 0.000 0.999 208 G CA -0.033 45.016 45.100 -0.084 0.000 0.649 208 G HN 0.453 nan 8.290 nan 0.000 0.489 209 L N -0.085 121.085 121.223 -0.088 0.000 2.068 209 L HA 0.153 4.490 4.340 -0.005 0.000 0.204 209 L C 1.282 178.211 176.870 0.099 0.000 1.076 209 L CA 1.586 56.403 54.840 -0.038 0.000 0.753 209 L CB 0.053 42.101 42.059 -0.018 0.000 0.910 209 L HN 0.421 nan 8.230 nan 0.000 0.439 210 C N -0.218 119.157 119.300 0.124 0.000 3.290 210 C HA 0.245 4.702 4.460 -0.005 0.000 0.206 210 C C -1.051 174.021 174.990 0.136 0.000 1.639 210 C CA -0.897 58.237 59.018 0.193 0.000 1.408 210 C CB -0.089 27.759 27.740 0.179 0.000 2.197 210 C HN 0.242 nan 8.230 nan 0.000 0.508 211 P HA -0.108 nan 4.420 nan 0.000 0.222 211 P C 0.600 177.846 177.300 -0.091 0.000 1.147 211 P CA 1.706 64.828 63.100 0.037 0.000 0.790 211 P CB 0.100 31.806 31.700 0.011 0.000 0.780 212 D N -0.947 119.403 120.400 -0.083 0.000 2.460 212 D HA -0.061 4.577 4.640 -0.005 0.000 0.229 212 D C 1.685 177.661 176.300 -0.541 0.000 1.170 212 D CA -0.688 53.195 54.000 -0.195 0.000 0.827 212 D CB -1.336 39.488 40.800 0.039 0.000 0.973 212 D HN 0.369 nan 8.370 nan 0.000 0.496 213 W N 1.986 122.833 121.300 -0.754 0.000 2.402 213 W HA -0.133 4.524 4.660 -0.004 0.000 0.286 213 W C 0.518 176.581 176.519 -0.761 0.000 1.221 213 W CA 1.008 57.501 57.345 -1.420 0.000 1.257 213 W CB -0.745 28.051 29.460 -1.105 0.000 1.120 213 W HN -0.004 nan 8.180 nan 0.000 0.551 214 D N 1.478 121.074 120.400 -1.340 0.000 2.363 214 D HA -0.136 4.501 4.640 -0.005 0.000 0.220 214 D C 1.761 177.821 176.300 -0.400 0.000 0.994 214 D CA 1.305 54.742 54.000 -0.939 0.000 0.890 214 D CB -0.669 39.358 40.800 -1.290 0.000 0.906 214 D HN 0.273 nan 8.370 nan 0.000 0.530 215 S N -1.532 113.990 115.700 -0.296 0.000 2.556 215 S HA 0.083 4.550 4.470 -0.005 0.000 0.216 215 S C 0.324 175.021 174.600 0.161 0.000 0.970 215 S CA -0.903 57.258 58.200 -0.065 0.000 0.912 215 S CB -0.419 62.749 63.200 -0.054 0.000 0.790 215 S HN 0.078 nan 8.310 nan 0.000 0.504 216 W N 2.723 124.015 121.300 -0.014 0.000 2.123 216 W HA 0.400 5.057 4.660 -0.005 0.000 0.351 216 W C 0.458 176.989 176.519 0.020 0.000 1.292 216 W CA -1.204 56.158 57.345 0.029 0.000 1.263 216 W CB -0.104 29.408 29.460 0.085 0.000 1.165 216 W HN 0.156 nan 8.180 nan 0.000 0.590 217 D N 1.048 121.578 120.400 0.216 0.000 2.347 217 D HA 0.310 4.947 4.640 -0.005 0.000 0.235 217 D C 0.893 177.262 176.300 0.115 0.000 1.149 217 D CA -0.056 54.013 54.000 0.114 0.000 0.850 217 D CB 1.240 42.071 40.800 0.053 0.000 1.061 217 D HN 0.348 nan 8.370 nan 0.000 0.487 218 A N 2.978 125.861 122.820 0.106 0.000 2.125 218 A HA -0.127 4.190 4.320 -0.005 0.000 0.219 218 A C 1.826 179.447 177.584 0.061 0.000 1.156 218 A CA 1.432 53.525 52.037 0.093 0.000 0.671 218 A CB -0.317 18.726 19.000 0.070 0.000 0.794 218 A HN 0.561 nan 8.150 nan 0.000 0.459 219 S N -1.491 114.235 115.700 0.044 0.000 2.650 219 S HA 0.092 4.559 4.470 -0.005 0.000 0.219 219 S C 0.442 175.054 174.600 0.020 0.000 0.960 219 S CA 0.296 58.512 58.200 0.027 0.000 0.925 219 S CB -0.081 63.130 63.200 0.019 0.000 0.775 219 S HN 0.185 nan 8.310 nan 0.000 0.525 220 K N 2.588 123.002 120.400 0.023 0.000 2.901 220 K HA 0.373 4.690 4.320 -0.005 0.000 0.199 220 K C -2.383 174.221 176.600 0.007 0.000 1.140 220 K CA -1.402 54.886 56.287 0.000 0.000 1.030 220 K CB 0.549 33.032 32.500 -0.028 0.000 1.437 220 K HN 0.372 nan 8.250 nan 0.000 0.552 221 P HA -0.118 nan 4.420 nan 0.000 0.216 221 P C 1.413 178.733 177.300 0.034 0.000 1.153 221 P CA 0.918 64.048 63.100 0.051 0.000 0.848 221 P CB 0.088 31.821 31.700 0.054 0.000 0.787 222 V N 0.394 120.316 119.914 0.012 0.000 2.307 222 V HA -0.202 3.915 4.120 -0.005 0.000 0.245 222 V C 2.595 178.673 176.094 -0.026 0.000 1.045 222 V CA 2.592 64.894 62.300 0.003 0.000 1.024 222 V CB -2.103 29.720 31.823 0.001 0.000 0.651 222 V HN 0.162 nan 8.190 nan 0.000 0.449 223 T N 0.654 115.174 114.554 -0.057 0.000 2.665 223 T HA -0.211 4.136 4.350 -0.005 0.000 0.268 223 T C 1.836 176.413 174.700 -0.205 0.000 1.035 223 T CA 1.882 63.911 62.100 -0.118 0.000 1.151 223 T CB -0.426 68.360 68.868 -0.137 0.000 0.862 223 T HN 0.446 nan 8.240 nan 0.000 0.438 224 N N 1.607 120.185 118.700 -0.204 0.000 2.058 224 N HA -0.011 4.726 4.740 -0.005 0.000 0.191 224 N C 2.201 177.700 175.510 -0.017 0.000 1.037 224 N CA 1.486 54.374 53.050 -0.270 0.000 0.848 224 N CB -0.860 37.671 38.487 0.073 0.000 1.021 224 N HN 0.438 nan 8.380 nan 0.000 0.422 225 A N 1.075 123.943 122.820 0.079 0.000 1.940 225 A HA -0.154 4.163 4.320 -0.005 0.000 0.219 225 A C 2.266 179.902 177.584 0.086 0.000 1.176 225 A CA 1.601 53.715 52.037 0.129 0.000 0.631 225 A CB -0.526 18.529 19.000 0.092 0.000 0.814 225 A HN 0.300 nan 8.150 nan 0.000 0.446 226 R N -0.613 119.899 120.500 0.020 0.000 2.115 226 R HA -0.150 4.187 4.340 -0.005 0.000 0.230 226 R C 2.072 178.388 176.300 0.026 0.000 1.111 226 R CA 1.697 57.804 56.100 0.012 0.000 0.976 226 R CB -0.145 30.144 30.300 -0.018 0.000 0.870 226 R HN 0.525 nan 8.270 nan 0.000 0.445 227 E N 0.350 120.535 120.200 -0.024 0.000 2.051 227 E HA -0.035 4.312 4.350 -0.005 0.000 0.189 227 E C 1.706 178.423 176.600 0.195 0.000 0.979 227 E CA 1.546 57.952 56.400 0.011 0.000 0.803 227 E CB -0.262 29.318 29.700 -0.199 0.000 0.761 227 E HN 0.361 nan 8.360 nan 0.000 0.451 228 A N 0.668 123.680 122.820 0.319 0.000 1.873 228 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 228 A C 2.381 180.162 177.584 0.328 0.000 1.193 228 A CA 2.398 54.682 52.037 0.411 0.000 0.629 228 A CB -0.734 18.538 19.000 0.452 0.000 0.826 228 A HN 0.401 nan 8.150 nan 0.000 0.447 229 M N -1.901 117.858 119.600 0.265 0.000 2.254 229 M HA -0.123 4.354 4.480 -0.005 0.000 0.265 229 M C 2.376 178.811 176.300 0.225 0.000 1.066 229 M CA 1.638 57.098 55.300 0.267 0.000 1.123 229 M CB -0.079 32.588 32.600 0.111 0.000 1.388 229 M HN 0.517 nan 8.290 nan 0.000 0.425 230 Q N 0.147 120.049 119.800 0.170 0.000 2.187 230 Q HA -0.107 4.230 4.340 -0.005 0.000 0.199 230 Q C 1.986 178.094 176.000 0.179 0.000 0.957 230 Q CA 1.345 57.236 55.803 0.146 0.000 0.857 230 Q CB 0.049 28.848 28.738 0.102 0.000 0.929 230 Q HN 0.384 nan 8.270 nan 0.000 0.453 231 Q N -0.482 119.445 119.800 0.211 0.000 2.084 231 Q HA -0.092 4.245 4.340 -0.005 0.000 0.202 231 Q C 1.993 178.166 176.000 0.288 0.000 0.978 231 Q CA 1.512 57.457 55.803 0.238 0.000 0.844 231 Q CB -0.462 28.414 28.738 0.230 0.000 0.898 231 Q HN 0.485 nan 8.270 nan 0.000 0.426 232 A N 1.561 124.567 122.820 0.309 0.000 1.883 232 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 232 A C 1.981 179.680 177.584 0.192 0.000 1.186 232 A CA 1.849 54.068 52.037 0.303 0.000 0.624 232 A CB -0.628 18.615 19.000 0.405 0.000 0.822 232 A HN 0.328 nan 8.150 nan 0.000 0.444 233 D N -0.057 120.452 120.400 0.181 0.000 2.087 233 D HA -0.170 4.467 4.640 -0.005 0.000 0.192 233 D C 1.325 177.687 176.300 0.103 0.000 0.993 233 D CA 1.707 55.774 54.000 0.113 0.000 0.828 233 D CB -0.278 40.589 40.800 0.112 0.000 0.968 233 D HN 0.342 nan 8.370 nan 0.000 0.448 234 D N -0.785 119.705 120.400 0.151 0.000 2.117 234 D HA -0.119 4.519 4.640 -0.005 0.000 0.198 234 D C 1.763 178.171 176.300 0.180 0.000 0.982 234 D CA 0.600 54.693 54.000 0.154 0.000 0.828 234 D CB -0.351 40.563 40.800 0.191 0.000 0.967 234 D HN 0.460 nan 8.370 nan 0.000 0.464 235 W N 0.477 121.810 121.300 0.055 0.000 2.644 235 W HA 0.089 4.747 4.660 -0.003 0.000 0.279 235 W C 1.406 177.948 176.519 0.039 0.000 1.164 235 W CA 0.263 57.640 57.345 0.053 0.000 1.457 235 W CB -0.011 29.495 29.460 0.076 0.000 1.087 235 W HN -0.110 nan 8.180 nan 0.000 0.573 236 L N 0.886 122.203 121.223 0.158 0.000 2.509 236 L HA 0.225 4.562 4.340 -0.005 0.000 0.222 236 L C 1.785 178.614 176.870 -0.069 0.000 1.123 236 L CA 0.891 55.758 54.840 0.045 0.000 0.856 236 L CB -0.808 41.334 42.059 0.138 0.000 0.985 236 L HN 0.236 nan 8.230 nan 0.000 0.456 237 G N 0.732 109.492 108.800 -0.065 0.000 2.153 237 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.252 237 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.252 237 G C 0.257 175.085 174.900 -0.120 0.000 0.994 237 G CA -0.257 44.786 45.100 -0.093 0.000 0.698 237 G HN 0.172 nan 8.290 nan 0.000 0.521 238 I N 2.383 122.871 120.570 -0.138 0.000 2.363 238 I HA 0.254 4.421 4.170 -0.005 0.000 0.292 238 I C -1.524 174.569 176.117 -0.040 0.000 1.075 238 I CA -2.608 58.569 61.300 -0.205 0.000 1.333 238 I CB 0.386 38.121 38.000 -0.442 0.000 1.415 238 I HN -0.030 nan 8.210 nan 0.000 0.502 239 P HA 0.181 nan 4.420 nan 0.000 0.276 239 P C -0.987 176.431 177.300 0.197 0.000 1.244 239 P CA -0.585 62.546 63.100 0.053 0.000 0.801 239 P CB 0.646 32.336 31.700 -0.017 0.000 1.006 240 Q N 0.689 120.588 119.800 0.166 0.000 2.673 240 Q HA 0.176 4.513 4.340 -0.005 0.000 0.224 240 Q C 1.012 177.101 176.000 0.149 0.000 1.226 240 Q CA -0.428 55.476 55.803 0.168 0.000 1.019 240 Q CB 0.317 29.098 28.738 0.072 0.000 1.312 240 Q HN 0.277 nan 8.270 nan 0.000 0.566 241 V N -0.570 119.499 119.914 0.258 0.000 3.306 241 V HA 0.213 4.330 4.120 -0.005 0.000 0.264 241 V C 0.775 176.990 176.094 0.201 0.000 1.149 241 V CA 0.534 62.983 62.300 0.248 0.000 1.143 241 V CB -0.071 31.967 31.823 0.358 0.000 0.767 241 V HN 0.539 nan 8.190 nan 0.000 0.476 242 I N 1.535 122.180 120.570 0.125 0.000 2.693 242 I HA 0.578 4.745 4.170 -0.005 0.000 0.303 242 I C 0.433 176.520 176.117 -0.049 0.000 1.025 242 I CA -0.378 60.946 61.300 0.039 0.000 1.086 242 I CB 2.323 40.342 38.000 0.033 0.000 1.268 242 I HN 0.326 nan 8.210 nan 0.000 0.440 243 T N 2.542 117.083 114.554 -0.023 0.000 2.899 243 T HA 0.413 4.760 4.350 -0.005 0.000 0.284 243 T C -2.065 172.605 174.700 -0.050 0.000 1.004 243 T CA -1.569 60.513 62.100 -0.030 0.000 1.043 243 T CB 1.338 70.207 68.868 0.002 0.000 1.013 243 T HN 0.356 nan 8.240 nan 0.000 0.518 244 P HA -0.133 nan 4.420 nan 0.000 0.216 244 P C 1.215 178.516 177.300 0.002 0.000 1.154 244 P CA 1.222 64.309 63.100 -0.021 0.000 0.865 244 P CB 0.058 31.754 31.700 -0.007 0.000 0.789 245 E N -0.569 119.634 120.200 0.006 0.000 2.106 245 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 245 E C 1.945 178.561 176.600 0.027 0.000 0.984 245 E CA 1.100 57.511 56.400 0.018 0.000 0.806 245 E CB -0.609 29.102 29.700 0.018 0.000 0.750 245 E HN 0.421 nan 8.360 nan 0.000 0.458 246 E N 0.181 120.394 120.200 0.022 0.000 2.106 246 E HA -0.100 4.248 4.350 -0.005 0.000 0.192 246 E C 2.077 178.700 176.600 0.039 0.000 0.984 246 E CA 0.588 57.009 56.400 0.035 0.000 0.806 246 E CB -0.057 29.662 29.700 0.031 0.000 0.750 246 E HN 0.245 nan 8.360 nan 0.000 0.458 247 I N 0.939 121.523 120.570 0.024 0.000 2.546 247 I HA -0.154 4.013 4.170 -0.005 0.000 0.255 247 I C 1.849 178.019 176.117 0.089 0.000 1.163 247 I CA 0.750 62.076 61.300 0.043 0.000 1.457 247 I CB 0.382 38.380 38.000 -0.002 0.000 1.092 247 I HN 0.012 nan 8.210 nan 0.000 0.434 248 V N -3.097 116.862 119.914 0.075 0.000 3.578 248 V HA 0.175 4.292 4.120 -0.005 0.000 0.290 248 V C 0.767 176.891 176.094 0.049 0.000 1.376 248 V CA -0.465 61.883 62.300 0.080 0.000 1.083 248 V CB -0.665 31.204 31.823 0.077 0.000 0.911 248 V HN 0.169 nan 8.190 nan 0.000 0.433 249 D N 3.201 123.625 120.400 0.041 0.000 2.583 249 D HA 0.033 4.670 4.640 -0.005 0.000 0.232 249 D C -1.298 174.992 176.300 -0.016 0.000 1.128 249 D CA -0.599 53.414 54.000 0.023 0.000 0.859 249 D CB 1.923 42.751 40.800 0.046 0.000 1.169 249 D HN 0.236 nan 8.370 nan 0.000 0.481 250 P HA -0.048 nan 4.420 nan 0.000 0.231 250 P C 0.201 177.385 177.300 -0.192 0.000 1.158 250 P CA 0.741 63.790 63.100 -0.086 0.000 0.763 250 P CB 0.344 31.998 31.700 -0.077 0.000 0.805 251 N N -1.159 117.378 118.700 -0.270 0.000 2.177 251 N HA 0.049 4.786 4.740 -0.005 0.000 0.218 251 N C 0.254 175.533 175.510 -0.384 0.000 1.182 251 N CA -0.250 52.444 53.050 -0.594 0.000 0.882 251 N CB 0.997 38.682 38.487 -1.335 0.000 1.052 251 N HN -0.011 nan 8.380 nan 0.000 0.519 252 V N 3.051 122.900 119.914 -0.110 0.000 3.083 252 V HA -0.112 4.005 4.120 -0.005 0.000 0.303 252 V C 0.037 176.108 176.094 -0.040 0.000 1.151 252 V CA 0.431 62.733 62.300 0.003 0.000 1.275 252 V CB 0.481 32.330 31.823 0.044 0.000 0.950 252 V HN 0.331 nan 8.190 nan 0.000 0.506 253 D N 4.185 124.591 120.400 0.011 0.000 2.181 253 D HA 0.212 4.849 4.640 -0.005 0.000 0.248 253 D C 0.527 176.803 176.300 -0.040 0.000 1.020 253 D CA -0.597 53.377 54.000 -0.043 0.000 0.891 253 D CB 1.598 42.364 40.800 -0.058 0.000 1.187 253 D HN 0.641 nan 8.370 nan 0.000 0.443 254 E N 0.432 120.602 120.200 -0.051 0.000 2.130 254 E HA -0.230 4.117 4.350 -0.005 0.000 0.196 254 E C 1.527 178.131 176.600 0.007 0.000 0.998 254 E CA 1.311 57.736 56.400 0.042 0.000 0.806 254 E CB -0.171 29.592 29.700 0.106 0.000 0.738 254 E HN 0.608 nan 8.360 nan 0.000 0.459 255 H N -0.626 118.280 119.070 -0.273 0.000 2.421 255 H HA -0.028 4.525 4.556 -0.005 0.000 0.298 255 H C 2.341 177.565 175.328 -0.173 0.000 1.087 255 H CA 0.811 56.541 56.048 -0.530 0.000 1.330 255 H CB 0.243 29.360 29.762 -1.074 0.000 1.388 255 H HN 0.045 nan 8.280 nan 0.000 0.526 256 S N 0.303 116.026 115.700 0.038 0.000 2.371 256 S HA -0.099 4.368 4.470 -0.005 0.000 0.224 256 S C 2.460 177.138 174.600 0.129 0.000 1.029 256 S CA 0.861 59.130 58.200 0.114 0.000 0.978 256 S CB -0.135 63.090 63.200 0.043 0.000 0.833 256 S HN 0.124 nan 8.310 nan 0.000 0.466 257 V N 2.409 122.373 119.914 0.082 0.000 2.307 257 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 257 V C 2.276 178.392 176.094 0.036 0.000 1.045 257 V CA 1.680 64.025 62.300 0.076 0.000 1.024 257 V CB -0.755 31.107 31.823 0.065 0.000 0.651 257 V HN 0.436 nan 8.190 nan 0.000 0.449 258 M N -0.221 119.340 119.600 -0.064 0.000 2.195 258 M HA -0.196 4.282 4.480 -0.005 0.000 0.260 258 M C 2.184 178.470 176.300 -0.022 0.000 1.066 258 M CA 2.013 57.185 55.300 -0.213 0.000 1.089 258 M CB -0.708 31.710 32.600 -0.304 0.000 1.377 258 M HN 0.402 nan 8.290 nan 0.000 0.411 259 T N -0.672 113.948 114.554 0.111 0.000 2.732 259 T HA -0.178 4.169 4.350 -0.005 0.000 0.261 259 T C 1.490 176.264 174.700 0.123 0.000 1.040 259 T CA 1.306 63.461 62.100 0.092 0.000 1.145 259 T CB -0.455 68.500 68.868 0.144 0.000 0.866 259 T HN 0.393 nan 8.240 nan 0.000 0.427 260 Y N 1.911 122.269 120.300 0.098 0.000 2.081 260 Y HA -0.130 4.417 4.550 -0.005 0.000 0.280 260 Y C 1.996 177.990 175.900 0.156 0.000 1.163 260 Y CA 1.300 59.476 58.100 0.127 0.000 1.135 260 Y CB -0.600 37.932 38.460 0.119 0.000 0.970 260 Y HN 0.127 nan 8.280 nan 0.000 0.498 261 L N -0.119 121.098 121.223 -0.011 0.000 2.201 261 L HA -0.156 4.182 4.340 -0.005 0.000 0.212 261 L C 2.514 179.391 176.870 0.012 0.000 1.105 261 L CA 1.319 56.146 54.840 -0.022 0.000 0.775 261 L CB -0.756 41.239 42.059 -0.106 0.000 0.913 261 L HN 0.375 nan 8.230 nan 0.000 0.440 262 S N -1.085 114.567 115.700 -0.079 0.000 2.481 262 S HA -0.170 4.297 4.470 -0.005 0.000 0.231 262 S C 1.721 176.213 174.600 -0.180 0.000 0.996 262 S CA 0.473 58.580 58.200 -0.154 0.000 0.942 262 S CB -0.207 62.892 63.200 -0.168 0.000 0.768 262 S HN 0.495 nan 8.310 nan 0.000 0.520 263 Q N -0.000 119.700 119.800 -0.166 0.000 2.291 263 Q HA 0.030 4.367 4.340 -0.005 0.000 0.205 263 Q C 1.361 177.140 176.000 -0.369 0.000 0.970 263 Q CA 1.235 56.890 55.803 -0.247 0.000 0.876 263 Q CB -0.428 28.115 28.738 -0.324 0.000 0.935 263 Q HN 0.642 nan 8.270 nan 0.000 0.455 264 F N 1.324 121.069 119.950 -0.342 0.000 2.051 264 F HA -0.161 4.364 4.527 -0.004 0.000 0.296 264 F C -0.465 174.998 175.800 -0.561 0.000 1.122 264 F CA 1.321 59.122 58.000 -0.332 0.000 1.201 264 F CB -1.487 37.393 39.000 -0.199 0.000 0.978 264 F HN 0.123 nan 8.300 nan 0.000 0.472 265 P HA -0.163 nan 4.420 nan 0.000 0.219 265 P C 1.238 178.278 177.300 -0.432 0.000 1.150 265 P CA 1.493 64.011 63.100 -0.970 0.000 0.814 265 P CB -0.045 30.838 31.700 -1.361 0.000 0.787 266 K N 1.237 121.434 120.400 -0.337 0.000 2.152 266 K HA -0.068 4.249 4.320 -0.005 0.000 0.206 266 K C 1.888 178.395 176.600 -0.156 0.000 1.048 266 K CA 1.520 57.678 56.287 -0.214 0.000 0.933 266 K CB -1.067 31.341 32.500 -0.152 0.000 0.721 266 K HN -0.008 nan 8.250 nan 0.000 0.447 267 A N 0.439 123.163 122.820 -0.161 0.000 2.251 267 A HA 0.119 4.436 4.320 -0.005 0.000 0.209 267 A C -0.384 177.175 177.584 -0.042 0.000 1.187 267 A CA 0.290 52.263 52.037 -0.107 0.000 0.823 267 A CB -0.434 18.483 19.000 -0.139 0.000 0.846 267 A HN 0.390 nan 8.150 nan 0.000 0.486 268 K N -0.726 119.655 120.400 -0.031 0.000 3.244 268 K HA -0.161 4.156 4.320 -0.005 0.000 0.270 268 K C -0.505 176.183 176.600 0.146 0.000 1.016 268 K CA 0.471 56.793 56.287 0.058 0.000 0.754 268 K CB -2.065 30.458 32.500 0.038 0.000 1.326 268 K HN 0.550 nan 8.250 nan 0.000 0.465 269 L N 0.000 121.371 121.223 0.247 0.000 2.949 269 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 269 L CA 0.000 55.046 54.840 0.343 0.000 0.813 269 L CB 0.000 42.298 42.059 0.398 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502