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 3dzf_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.255 176.300 -0.076 0.000 0.893 45 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 45 R CB 0.000 30.071 30.300 -0.381 0.000 0.687 46 W N 1.328 122.628 121.300 0.001 0.000 2.872 46 W HA 0.272 4.946 4.660 0.023 0.000 0.266 46 W C 0.576 177.096 176.519 0.000 0.000 1.276 46 W CA -0.152 57.194 57.345 0.002 0.000 1.471 46 W CB 0.373 29.833 29.460 0.001 0.000 1.071 46 W HN 0.211 nan 8.180 nan 0.000 0.619 47 R N 2.191 122.427 120.500 -0.440 0.000 2.409 47 R HA 0.193 4.546 4.340 0.022 0.000 0.313 47 R C -0.050 176.110 176.300 -0.234 0.000 0.953 47 R CA -0.541 55.417 56.100 -0.236 0.000 0.849 47 R CB 1.021 31.211 30.300 -0.183 0.000 1.171 47 R HN -0.132 nan 8.270 nan 0.000 0.458 48 Q N 1.921 121.644 119.800 -0.128 0.000 2.417 48 Q HA 0.079 4.432 4.340 0.022 0.000 0.241 48 Q C 0.629 176.518 176.000 -0.184 0.000 1.008 48 Q CA 0.179 55.907 55.803 -0.126 0.000 0.901 48 Q CB 1.229 29.947 28.738 -0.035 0.000 1.259 48 Q HN 0.689 nan 8.270 nan 0.000 0.489 49 T N 0.381 114.764 114.554 -0.285 0.000 2.737 49 T HA -0.088 4.275 4.350 0.022 0.000 0.265 49 T C 0.125 174.484 174.700 -0.568 0.000 1.038 49 T CA 1.199 62.965 62.100 -0.557 0.000 1.144 49 T CB -0.018 68.284 68.868 -0.943 0.000 0.866 49 T HN 0.464 nan 8.240 nan 0.000 0.434 50 W N -0.430 120.848 121.300 -0.036 0.000 2.671 50 W HA 0.550 5.227 4.660 0.029 0.000 0.360 50 W C 1.363 177.871 176.519 -0.019 0.000 1.128 50 W CA -0.908 56.421 57.345 -0.026 0.000 1.184 50 W CB 0.971 30.412 29.460 -0.032 0.000 1.415 50 W HN -0.298 nan 8.180 nan 0.000 0.604 51 S N -0.104 115.766 115.700 0.284 0.000 2.524 51 S HA 0.189 4.673 4.470 0.022 0.000 0.216 51 S C 0.508 175.176 174.600 0.113 0.000 0.987 51 S CA 0.152 58.443 58.200 0.151 0.000 0.909 51 S CB -0.282 62.994 63.200 0.128 0.000 0.781 51 S HN 0.523 nan 8.310 nan 0.000 0.521 52 G N 1.707 110.576 108.800 0.114 0.000 2.509 52 G HA2 0.569 4.542 3.960 0.022 0.000 0.328 52 G HA3 0.569 4.542 3.960 0.022 0.000 0.328 52 G C -3.104 171.825 174.900 0.048 0.000 1.194 52 G CA -1.750 43.384 45.100 0.056 0.000 0.967 52 G HN 0.031 nan 8.290 nan 0.000 0.488 53 P HA 0.184 nan 4.420 nan 0.000 0.267 53 P C 0.693 177.999 177.300 0.010 0.000 1.200 53 P CA 0.092 63.208 63.100 0.026 0.000 0.772 53 P CB 0.657 32.368 31.700 0.018 0.000 0.855 54 G N 1.355 110.177 108.800 0.036 0.000 2.621 54 G HA2 0.236 4.209 3.960 0.022 0.000 0.271 54 G HA3 0.236 4.209 3.960 0.022 0.000 0.271 54 G C -0.439 174.454 174.900 -0.011 0.000 1.236 54 G CA -0.352 44.763 45.100 0.026 0.000 0.958 54 G HN 0.398 nan 8.290 nan 0.000 0.512 55 T N 1.186 115.690 114.554 -0.082 0.000 2.934 55 T HA 0.208 4.571 4.350 0.022 0.000 0.306 55 T C 0.865 175.617 174.700 0.086 0.000 1.042 55 T CA 0.344 62.346 62.100 -0.162 0.000 1.145 55 T CB 0.181 68.786 68.868 -0.437 0.000 0.982 55 T HN 0.512 nan 8.240 nan 0.000 0.544 56 T N 4.712 119.333 114.554 0.113 0.000 2.905 56 T HA 0.052 4.415 4.350 0.022 0.000 0.299 56 T C 0.742 175.647 174.700 0.341 0.000 1.024 56 T CA -0.209 62.027 62.100 0.227 0.000 1.151 56 T CB 0.010 69.036 68.868 0.262 0.000 0.987 56 T HN 0.601 nan 8.240 nan 0.000 0.535 57 K N 2.848 123.392 120.400 0.240 0.000 2.489 57 K HA 0.112 4.445 4.320 0.022 0.000 0.278 57 K C 0.460 177.152 176.600 0.153 0.000 1.000 57 K CA -0.235 56.147 56.287 0.157 0.000 1.012 57 K CB 0.321 32.842 32.500 0.037 0.000 0.903 57 K HN 0.622 nan 8.250 nan 0.000 0.485 58 R N 0.418 120.982 120.500 0.107 0.000 3.951 58 R HA -0.238 4.115 4.340 0.022 0.000 0.352 58 R C 0.648 177.001 176.300 0.088 0.000 1.178 58 R CA 0.707 56.842 56.100 0.057 0.000 0.949 58 R CB -2.146 28.147 30.300 -0.011 0.000 1.452 58 R HN 0.797 nan 8.270 nan 0.000 0.540 59 F N 1.959 121.956 119.950 0.078 0.000 2.063 59 F HA -0.193 4.341 4.527 0.012 0.000 0.298 59 F C -0.804 174.842 175.800 -0.257 0.000 1.105 59 F CA 2.222 60.208 58.000 -0.023 0.000 1.215 59 F CB -0.638 38.407 39.000 0.074 0.000 0.972 59 F HN 0.038 nan 8.300 nan 0.000 0.483 60 P HA -0.102 nan 4.420 nan 0.000 0.217 60 P C 1.218 177.965 177.300 -0.922 0.000 1.151 60 P CA 1.784 64.192 63.100 -1.153 0.000 0.828 60 P CB -0.019 31.212 31.700 -0.780 0.000 0.788 61 E N -0.972 118.939 120.200 -0.482 0.000 2.077 61 E HA -0.118 4.245 4.350 0.022 0.000 0.193 61 E C 1.926 178.332 176.600 -0.324 0.000 0.989 61 E CA 1.637 57.830 56.400 -0.345 0.000 0.800 61 E CB -1.193 28.392 29.700 -0.193 0.000 0.746 61 E HN 0.200 nan 8.360 nan 0.000 0.452 62 T N 0.153 114.516 114.554 -0.318 0.000 2.737 62 T HA -0.110 4.253 4.350 0.022 0.000 0.265 62 T C 2.032 176.537 174.700 -0.326 0.000 1.038 62 T CA 1.096 63.046 62.100 -0.250 0.000 1.144 62 T CB -0.307 68.449 68.868 -0.187 0.000 0.866 62 T HN -0.036 nan 8.240 nan 0.000 0.434 63 V N 1.359 120.929 119.914 -0.574 0.000 2.287 63 V HA -0.126 4.007 4.120 0.022 0.000 0.248 63 V C 2.416 178.335 176.094 -0.291 0.000 1.053 63 V CA 1.385 63.374 62.300 -0.519 0.000 1.027 63 V CB -0.624 30.694 31.823 -0.842 0.000 0.646 63 V HN 0.304 nan 8.190 nan 0.000 0.447 64 L N 0.379 121.371 121.223 -0.385 0.000 2.017 64 L HA -0.105 4.248 4.340 0.022 0.000 0.208 64 L C 2.438 179.246 176.870 -0.103 0.000 1.073 64 L CA 2.307 57.012 54.840 -0.224 0.000 0.745 64 L CB -0.698 41.173 42.059 -0.314 0.000 0.894 64 L HN 0.251 nan 8.230 nan 0.000 0.432 65 A N -0.923 121.831 122.820 -0.111 0.000 2.015 65 A HA -0.158 4.175 4.320 0.022 0.000 0.219 65 A C 2.355 179.963 177.584 0.040 0.000 1.163 65 A CA 1.259 53.274 52.037 -0.036 0.000 0.646 65 A CB -0.478 18.494 19.000 -0.047 0.000 0.806 65 A HN 0.442 nan 8.150 nan 0.000 0.448 66 R N -1.079 119.444 120.500 0.038 0.000 2.080 66 R HA -0.183 4.170 4.340 0.022 0.000 0.236 66 R C 2.412 178.897 176.300 0.309 0.000 1.137 66 R CA 1.636 57.857 56.100 0.201 0.000 0.943 66 R CB -0.966 29.388 30.300 0.090 0.000 0.846 66 R HN 0.654 nan 8.270 nan 0.000 0.431 67 c N 0.370 119.074 118.600 0.173 0.000 2.436 67 c HA -0.065 4.518 4.570 0.022 0.000 0.277 67 c C 2.685 176.871 174.090 0.161 0.000 1.241 67 c CA 0.675 57.105 56.329 0.169 0.000 1.721 67 c CB -0.780 41.793 42.510 0.106 0.000 2.043 67 c HN 0.303 nan 8.230 nan 0.000 0.472 68 V N 1.442 121.417 119.914 0.101 0.000 2.287 68 V HA -0.240 3.893 4.120 0.022 0.000 0.248 68 V C 2.754 178.901 176.094 0.087 0.000 1.053 68 V CA 2.402 64.746 62.300 0.074 0.000 1.027 68 V CB -0.835 31.011 31.823 0.039 0.000 0.646 68 V HN 0.577 nan 8.190 nan 0.000 0.447 69 K N -1.039 119.430 120.400 0.115 0.000 2.057 69 K HA -0.239 4.094 4.320 0.022 0.000 0.207 69 K C 2.232 178.882 176.600 0.084 0.000 1.049 69 K CA 2.085 58.434 56.287 0.103 0.000 0.931 69 K CB -0.330 32.265 32.500 0.159 0.000 0.714 69 K HN 0.577 nan 8.250 nan 0.000 0.440 70 Y N 1.514 121.822 120.300 0.013 0.000 2.145 70 Y HA -0.232 4.334 4.550 0.026 0.000 0.286 70 Y C 2.313 178.246 175.900 0.055 0.000 1.145 70 Y CA 2.496 60.554 58.100 -0.070 0.000 1.148 70 Y CB -0.358 38.025 38.460 -0.129 0.000 0.981 70 Y HN 0.215 nan 8.280 nan 0.000 0.507 71 T N -2.843 111.852 114.554 0.235 0.000 3.113 71 T HA 0.009 4.372 4.350 0.022 0.000 0.256 71 T C 1.300 176.014 174.700 0.023 0.000 1.131 71 T CA 0.956 63.149 62.100 0.155 0.000 1.074 71 T CB -0.171 68.769 68.868 0.119 0.000 0.944 71 T HN 0.483 nan 8.240 nan 0.000 0.516 72 E N 0.692 120.881 120.200 -0.018 0.000 2.086 72 E HA 0.151 4.514 4.350 0.022 0.000 0.190 72 E C 1.910 178.428 176.600 -0.136 0.000 0.975 72 E CA 0.588 56.954 56.400 -0.056 0.000 0.813 72 E CB -0.077 29.598 29.700 -0.042 0.000 0.768 72 E HN 0.501 nan 8.360 nan 0.000 0.457 73 I N 0.463 120.885 120.570 -0.247 0.000 2.233 73 I HA -0.172 4.011 4.170 0.022 0.000 0.243 73 I C 0.469 176.234 176.117 -0.586 0.000 1.093 73 I CA 0.868 61.899 61.300 -0.448 0.000 1.380 73 I CB -0.078 37.545 38.000 -0.628 0.000 1.067 73 I HN 0.032 nan 8.210 nan 0.000 0.413 74 H N 2.122 120.992 119.070 -0.332 0.000 2.820 74 H HA 0.110 4.683 4.556 0.028 0.000 0.278 74 H C -1.571 173.702 175.328 -0.091 0.000 1.142 74 H CA -1.716 54.182 56.048 -0.250 0.000 1.346 74 H CB 0.325 29.823 29.762 -0.439 0.000 1.438 74 H HN 0.070 nan 8.280 nan 0.000 0.473 75 P HA -0.212 nan 4.420 nan 0.000 0.222 75 P C 1.182 178.541 177.300 0.099 0.000 1.147 75 P CA 1.008 64.135 63.100 0.045 0.000 0.790 75 P CB 0.559 32.275 31.700 0.027 0.000 0.780 76 E N 0.070 120.349 120.200 0.133 0.000 2.106 76 E HA -0.129 4.234 4.350 0.022 0.000 0.192 76 E C 1.362 178.097 176.600 0.225 0.000 0.984 76 E CA 1.109 57.608 56.400 0.167 0.000 0.806 76 E CB -0.885 28.904 29.700 0.148 0.000 0.750 76 E HN 0.192 nan 8.360 nan 0.000 0.458 77 M N 0.994 120.689 119.600 0.159 0.000 2.581 77 M HA 0.180 4.673 4.480 0.022 0.000 0.224 77 M C 1.559 177.771 176.300 -0.147 0.000 1.171 77 M CA 0.203 55.495 55.300 -0.013 0.000 0.993 77 M CB -0.570 32.126 32.600 0.159 0.000 1.685 77 M HN 0.068 nan 8.290 nan 0.000 0.479 78 R N 0.218 120.712 120.500 -0.009 0.000 2.152 78 R HA -0.131 4.222 4.340 0.022 0.000 0.232 78 R C 1.990 178.277 176.300 -0.021 0.000 1.117 78 R CA 1.219 57.320 56.100 0.001 0.000 0.981 78 R CB -0.376 29.959 30.300 0.058 0.000 0.870 78 R HN 0.613 nan 8.270 nan 0.000 0.451 79 H N -0.700 118.403 119.070 0.055 0.000 2.546 79 H HA 0.060 4.628 4.556 0.021 0.000 0.277 79 H C 0.289 175.646 175.328 0.049 0.000 1.004 79 H CA 0.207 56.282 56.048 0.044 0.000 1.231 79 H CB -0.452 29.333 29.762 0.038 0.000 1.382 79 H HN -0.109 nan 8.280 nan 0.000 0.580 80 V N 3.073 122.751 119.914 -0.393 0.000 2.521 80 V HA -0.052 4.081 4.120 0.022 0.000 0.286 80 V C 0.573 176.648 176.094 -0.031 0.000 1.034 80 V CA -0.185 62.005 62.300 -0.183 0.000 1.045 80 V CB 1.263 32.960 31.823 -0.209 0.000 0.974 80 V HN 0.303 nan 8.190 nan 0.000 0.480 81 D N 3.796 124.208 120.400 0.020 0.000 2.411 81 D HA 0.137 4.790 4.640 0.022 0.000 0.225 81 D C 0.855 177.188 176.300 0.055 0.000 1.156 81 D CA -0.257 53.768 54.000 0.041 0.000 0.874 81 D CB 1.301 42.132 40.800 0.051 0.000 1.034 81 D HN 0.613 nan 8.370 nan 0.000 0.502 82 c N 2.933 121.568 118.600 0.059 0.000 2.419 82 c HA -0.124 4.459 4.570 0.022 0.000 0.281 82 c C 2.379 176.545 174.090 0.126 0.000 1.336 82 c CA 0.461 56.840 56.329 0.083 0.000 1.770 82 c CB -0.620 41.930 42.510 0.068 0.000 1.929 82 c HN 0.682 nan 8.230 nan 0.000 0.509 83 Q N 1.263 121.131 119.800 0.113 0.000 2.119 83 Q HA -0.099 4.254 4.340 0.022 0.000 0.201 83 Q C 2.233 178.320 176.000 0.145 0.000 0.972 83 Q CA 2.031 57.925 55.803 0.152 0.000 0.847 83 Q CB -0.343 28.461 28.738 0.109 0.000 0.903 83 Q HN 0.588 nan 8.270 nan 0.000 0.433 84 S N -0.716 115.040 115.700 0.094 0.000 2.370 84 S HA -0.144 4.339 4.470 0.022 0.000 0.226 84 S C 1.897 176.544 174.600 0.077 0.000 1.033 84 S CA 1.296 59.536 58.200 0.066 0.000 1.011 84 S CB -0.448 62.784 63.200 0.053 0.000 0.852 84 S HN 0.270 nan 8.310 nan 0.000 0.457 85 V N 1.378 121.360 119.914 0.113 0.000 2.261 85 V HA -0.200 3.933 4.120 0.022 0.000 0.246 85 V C 1.953 178.175 176.094 0.214 0.000 1.047 85 V CA 1.781 64.163 62.300 0.136 0.000 1.015 85 V CB -0.755 31.149 31.823 0.134 0.000 0.642 85 V HN 0.750 nan 8.190 nan 0.000 0.446 86 W N 1.200 122.543 121.300 0.071 0.000 2.358 86 W HA -0.203 4.465 4.660 0.014 0.000 0.303 86 W C 2.031 178.596 176.519 0.076 0.000 1.208 86 W CA 1.795 59.178 57.345 0.064 0.000 1.274 86 W CB -0.176 29.275 29.460 -0.016 0.000 1.138 86 W HN 0.341 nan 8.180 nan 0.000 0.515 87 D N 0.729 121.012 120.400 -0.195 0.000 2.144 87 D HA -0.124 4.529 4.640 0.022 0.000 0.200 87 D C 2.359 178.497 176.300 -0.270 0.000 0.978 87 D CA 1.781 55.574 54.000 -0.344 0.000 0.833 87 D CB -0.647 40.069 40.800 -0.140 0.000 0.961 87 D HN 0.224 nan 8.370 nan 0.000 0.470 88 A N 0.467 123.221 122.820 -0.111 0.000 1.897 88 A HA -0.142 4.191 4.320 0.022 0.000 0.215 88 A C 2.024 179.597 177.584 -0.019 0.000 1.181 88 A CA 0.637 52.637 52.037 -0.061 0.000 0.620 88 A CB -0.776 18.222 19.000 -0.002 0.000 0.821 88 A HN 0.114 nan 8.150 nan 0.000 0.443 89 F N 0.995 120.860 119.950 -0.141 0.000 2.046 89 F HA -0.155 4.384 4.527 0.019 0.000 0.297 89 F C 2.228 177.876 175.800 -0.253 0.000 1.123 89 F CA 1.863 59.831 58.000 -0.054 0.000 1.199 89 F CB -0.521 38.477 39.000 -0.003 0.000 0.972 89 F HN 0.145 nan 8.300 nan 0.000 0.474 90 K N -0.444 119.626 120.400 -0.550 0.000 2.059 90 K HA -0.215 4.118 4.320 0.022 0.000 0.212 90 K C 2.250 178.421 176.600 -0.713 0.000 1.050 90 K CA 1.528 57.234 56.287 -0.969 0.000 0.927 90 K CB -1.140 30.709 32.500 -1.084 0.000 0.714 90 K HN 0.454 nan 8.250 nan 0.000 0.447 91 G N 0.812 109.356 108.800 -0.426 0.000 2.448 91 G HA2 -0.228 3.745 3.960 0.022 0.000 0.219 91 G HA3 -0.228 3.745 3.960 0.022 0.000 0.219 91 G C 1.541 176.289 174.900 -0.254 0.000 1.127 91 G CA 0.905 45.826 45.100 -0.297 0.000 0.766 91 G HN 0.376 nan 8.290 nan 0.000 0.552 92 A N 0.383 123.073 122.820 -0.218 0.000 2.015 92 A HA 0.212 4.545 4.320 0.022 0.000 0.219 92 A C 1.880 179.393 177.584 -0.119 0.000 1.163 92 A CA 1.638 53.510 52.037 -0.276 0.000 0.646 92 A CB -0.331 18.292 19.000 -0.628 0.000 0.806 92 A HN 0.903 nan 8.150 nan 0.000 0.448 93 F N -3.582 116.327 119.950 -0.069 0.000 2.912 93 F HA 0.489 5.031 4.527 0.026 0.000 0.357 93 F C 0.013 175.832 175.800 0.032 0.000 1.003 93 F CA -1.271 56.743 58.000 0.023 0.000 1.132 93 F CB 0.219 39.331 39.000 0.186 0.000 1.055 93 F HN -0.177 nan 8.300 nan 0.000 0.572 94 I N 2.603 122.805 120.570 -0.614 0.000 2.692 94 I HA 0.058 4.241 4.170 0.022 0.000 0.284 94 I C 1.179 177.221 176.117 -0.126 0.000 1.159 94 I CA 0.510 61.593 61.300 -0.362 0.000 1.423 94 I CB 0.443 38.180 38.000 -0.437 0.000 1.380 94 I HN 0.479 nan 8.210 nan 0.000 0.580 95 S N 2.788 118.466 115.700 -0.036 0.000 3.402 95 S HA -0.230 4.253 4.470 0.022 0.000 0.329 95 S C 0.251 174.937 174.600 0.144 0.000 1.194 95 S CA 1.040 59.245 58.200 0.008 0.000 0.951 95 S CB -1.199 61.973 63.200 -0.047 0.000 0.975 95 S HN 0.662 nan 8.310 nan 0.000 0.574 96 K N 0.829 121.344 120.400 0.191 0.000 2.259 96 K HA 0.448 4.781 4.320 0.022 0.000 0.249 96 K C -0.080 176.714 176.600 0.324 0.000 0.942 96 K CA -0.859 55.587 56.287 0.265 0.000 0.816 96 K CB 0.759 33.350 32.500 0.151 0.000 1.155 96 K HN 0.256 nan 8.250 nan 0.000 0.428 97 H N 3.937 123.127 119.070 0.200 0.000 2.803 97 H HA 0.073 4.642 4.556 0.020 0.000 0.330 97 H C -1.884 173.485 175.328 0.068 0.000 1.057 97 H CA -1.622 54.512 56.048 0.143 0.000 1.458 97 H CB 1.317 31.045 29.762 -0.057 0.000 1.470 97 H HN 0.368 nan 8.280 nan 0.000 0.560 98 P HA 0.025 nan 4.420 nan 0.000 0.245 98 P C 0.562 177.804 177.300 -0.097 0.000 1.212 98 P CA 0.388 63.454 63.100 -0.056 0.000 0.774 98 P CB -0.042 31.492 31.700 -0.276 0.000 0.999 99 c N -0.942 117.775 118.600 0.196 0.000 2.974 99 c HA 0.266 4.849 4.570 0.022 0.000 0.282 99 c C 1.038 175.108 174.090 -0.034 0.000 1.292 99 c CA 0.070 56.402 56.329 0.005 0.000 1.710 99 c CB -1.307 41.197 42.510 -0.010 0.000 2.036 99 c HN 0.158 nan 8.230 nan 0.000 0.629 100 D N 0.944 121.359 120.400 0.025 0.000 2.957 100 D HA 0.236 4.889 4.640 0.022 0.000 0.352 100 D C -0.115 176.197 176.300 0.020 0.000 1.352 100 D CA -0.022 53.959 54.000 -0.032 0.000 0.831 100 D CB -0.118 40.621 40.800 -0.102 0.000 1.147 100 D HN 0.073 nan 8.370 nan 0.000 0.467 101 I N 1.530 122.129 120.570 0.049 0.000 2.428 101 I HA 0.261 4.444 4.170 0.022 0.000 0.289 101 I C 1.175 177.342 176.117 0.084 0.000 1.019 101 I CA -0.266 61.083 61.300 0.081 0.000 1.351 101 I CB 0.881 38.968 38.000 0.146 0.000 1.412 101 I HN 0.121 nan 8.210 nan 0.000 0.513 102 T N 1.235 115.836 114.554 0.078 0.000 2.942 102 T HA 0.403 4.766 4.350 0.022 0.000 0.289 102 T C 0.829 175.617 174.700 0.147 0.000 1.044 102 T CA -0.748 61.404 62.100 0.087 0.000 1.023 102 T CB 1.984 70.880 68.868 0.046 0.000 1.123 102 T HN 0.565 nan 8.240 nan 0.000 0.512 103 E N 0.366 120.650 120.200 0.141 0.000 2.204 103 E HA -0.173 4.190 4.350 0.022 0.000 0.195 103 E C 1.601 178.278 176.600 0.128 0.000 0.990 103 E CA 1.216 57.715 56.400 0.164 0.000 0.821 103 E CB -0.062 29.694 29.700 0.093 0.000 0.750 103 E HN 0.704 nan 8.360 nan 0.000 0.477 104 E N 1.172 121.415 120.200 0.073 0.000 2.110 104 E HA -0.168 4.195 4.350 0.022 0.000 0.193 104 E C 1.597 178.214 176.600 0.028 0.000 0.988 104 E CA 0.990 57.417 56.400 0.044 0.000 0.804 104 E CB -0.112 29.601 29.700 0.022 0.000 0.745 104 E HN 0.194 nan 8.360 nan 0.000 0.458 105 D N -0.547 119.853 120.400 -0.000 0.000 2.271 105 D HA -0.175 4.478 4.640 0.022 0.000 0.207 105 D C 0.929 177.117 176.300 -0.187 0.000 0.983 105 D CA 1.080 55.013 54.000 -0.111 0.000 0.878 105 D CB -0.067 40.623 40.800 -0.183 0.000 0.920 105 D HN 0.377 nan 8.370 nan 0.000 0.479 106 Y N 0.276 120.605 120.300 0.049 0.000 2.458 106 Y HA 0.043 4.623 4.550 0.050 0.000 0.256 106 Y C 2.152 178.038 175.900 -0.022 0.000 1.159 106 Y CA -0.301 57.815 58.100 0.026 0.000 1.261 106 Y CB 0.520 38.993 38.460 0.022 0.000 1.119 106 Y HN -0.220 nan 8.280 nan 0.000 0.524 107 Q N 0.389 120.252 119.800 0.106 0.000 2.096 107 Q HA -0.144 4.210 4.340 0.022 0.000 0.204 107 Q C -0.658 175.362 176.000 0.033 0.000 0.982 107 Q CA 1.574 57.409 55.803 0.054 0.000 0.850 107 Q CB -1.686 27.071 28.738 0.030 0.000 0.901 107 Q HN 0.395 nan 8.270 nan 0.000 0.422 108 P HA -0.134 nan 4.420 nan 0.000 0.217 108 P C 1.540 178.850 177.300 0.016 0.000 1.150 108 P CA 0.773 63.879 63.100 0.010 0.000 0.832 108 P CB -0.083 31.611 31.700 -0.009 0.000 0.787 109 L N -1.567 119.675 121.223 0.032 0.000 2.056 109 L HA -0.102 4.251 4.340 0.022 0.000 0.207 109 L C 2.104 178.964 176.870 -0.016 0.000 1.078 109 L CA 2.024 56.869 54.840 0.009 0.000 0.749 109 L CB -1.220 40.841 42.059 0.004 0.000 0.901 109 L HN -0.129 nan 8.230 nan 0.000 0.433 110 M N -0.387 119.207 119.600 -0.011 0.000 2.108 110 M HA -0.244 4.249 4.480 0.022 0.000 0.261 110 M C 2.323 178.613 176.300 -0.017 0.000 1.066 110 M CA 1.719 56.992 55.300 -0.044 0.000 1.107 110 M CB -1.088 31.488 32.600 -0.040 0.000 1.356 110 M HN 0.359 nan 8.290 nan 0.000 0.406 111 K N 0.879 121.280 120.400 0.002 0.000 2.002 111 K HA -0.121 4.213 4.320 0.022 0.000 0.209 111 K C 1.984 178.600 176.600 0.027 0.000 1.048 111 K CA 1.143 57.437 56.287 0.012 0.000 0.930 111 K CB -0.142 32.366 32.500 0.013 0.000 0.714 111 K HN 0.288 nan 8.250 nan 0.000 0.438 112 L N -0.303 120.937 121.223 0.029 0.000 2.127 112 L HA -0.119 4.235 4.340 0.022 0.000 0.211 112 L C 2.079 178.977 176.870 0.047 0.000 1.089 112 L CA 1.316 56.184 54.840 0.048 0.000 0.757 112 L CB -0.380 41.702 42.059 0.039 0.000 0.899 112 L HN 0.368 nan 8.230 nan 0.000 0.434 113 G N -1.243 107.564 108.800 0.012 0.000 3.434 113 G HA2 0.035 4.008 3.960 0.022 0.000 0.258 113 G HA3 0.035 4.008 3.960 0.022 0.000 0.258 113 G C 0.435 175.336 174.900 0.002 0.000 1.128 113 G CA -0.215 44.878 45.100 -0.012 0.000 0.792 113 G HN 0.086 nan 8.290 nan 0.000 0.539 114 T N 1.061 115.634 114.554 0.032 0.000 2.765 114 T HA 0.096 4.459 4.350 0.022 0.000 0.275 114 T C -0.049 174.694 174.700 0.071 0.000 1.007 114 T CA 1.078 63.203 62.100 0.042 0.000 1.175 114 T CB 0.426 69.322 68.868 0.047 0.000 0.993 114 T HN 0.494 nan 8.240 nan 0.000 0.510 115 Q N 2.526 122.359 119.800 0.054 0.000 2.284 115 Q HA 0.325 4.678 4.340 0.022 0.000 0.269 115 Q C -1.238 174.788 176.000 0.044 0.000 1.026 115 Q CA -0.695 55.149 55.803 0.068 0.000 0.831 115 Q CB 1.518 30.291 28.738 0.057 0.000 1.322 115 Q HN 0.577 nan 8.270 nan 0.000 0.419 116 T N 2.416 116.987 114.554 0.028 0.000 2.780 116 T HA 0.442 4.805 4.350 0.022 0.000 0.294 116 T C -0.268 174.401 174.700 -0.052 0.000 0.949 116 T CA -0.514 61.580 62.100 -0.012 0.000 1.074 116 T CB 1.049 69.905 68.868 -0.021 0.000 0.910 116 T HN 0.443 nan 8.240 nan 0.000 0.501 117 V N 2.660 122.514 119.914 -0.100 0.000 2.715 117 V HA 0.683 4.816 4.120 0.022 0.000 0.310 117 V C -2.795 173.114 176.094 -0.308 0.000 1.054 117 V CA -2.915 59.223 62.300 -0.270 0.000 0.928 117 V CB 1.430 33.123 31.823 -0.216 0.000 1.007 117 V HN 0.588 nan 8.190 nan 0.000 0.437 118 P HA 0.137 nan 4.420 nan 0.000 0.258 118 P C 1.001 178.195 177.300 -0.176 0.000 1.187 118 P CA 0.224 63.176 63.100 -0.246 0.000 0.767 118 P CB 0.119 31.694 31.700 -0.209 0.000 0.770 119 c N 1.941 120.471 118.600 -0.117 0.000 2.432 119 c HA -0.077 4.506 4.570 0.022 0.000 0.280 119 c C 1.656 175.704 174.090 -0.070 0.000 1.353 119 c CA 0.630 56.891 56.329 -0.113 0.000 1.766 119 c CB -1.460 40.994 42.510 -0.094 0.000 1.924 119 c HN 0.556 nan 8.230 nan 0.000 0.509 120 N N 0.888 119.576 118.700 -0.020 0.000 2.383 120 N HA -0.003 4.750 4.740 0.022 0.000 0.192 120 N C 0.547 176.118 175.510 0.103 0.000 1.141 120 N CA 0.294 53.361 53.050 0.028 0.000 0.851 120 N CB -0.541 37.969 38.487 0.039 0.000 0.976 120 N HN 0.675 nan 8.380 nan 0.000 0.465 121 K N 0.773 121.254 120.400 0.136 0.000 2.896 121 K HA 0.362 4.695 4.320 0.022 0.000 0.210 121 K C -0.315 176.485 176.600 0.333 0.000 1.116 121 K CA -0.257 56.196 56.287 0.277 0.000 1.050 121 K CB 0.929 33.672 32.500 0.405 0.000 0.812 121 K HN 0.118 nan 8.250 nan 0.000 0.462 122 I N 2.143 122.827 120.570 0.190 0.000 2.342 122 I HA 0.130 4.313 4.170 0.022 0.000 0.291 122 I C -0.449 175.797 176.117 0.215 0.000 1.010 122 I CA -0.965 60.438 61.300 0.172 0.000 1.308 122 I CB 0.933 38.865 38.000 -0.113 0.000 1.400 122 I HN 0.021 nan 8.210 nan 0.000 0.488 123 L N 8.548 129.954 121.223 0.304 0.000 2.276 123 L HA 0.466 4.819 4.340 0.022 0.000 0.286 123 L C -0.505 176.534 176.870 0.281 0.000 1.024 123 L CA -0.020 54.962 54.840 0.236 0.000 0.826 123 L CB 0.600 42.832 42.059 0.288 0.000 1.211 123 L HN 0.423 nan 8.230 nan 0.000 0.422 124 L N 4.903 126.203 121.223 0.127 0.000 2.454 124 L HA 0.561 4.914 4.340 0.022 0.000 0.256 124 L C -0.433 176.445 176.870 0.012 0.000 1.136 124 L CA -0.573 54.296 54.840 0.048 0.000 0.804 124 L CB 0.979 43.035 42.059 -0.005 0.000 1.181 124 L HN 0.695 nan 8.230 nan 0.000 0.469 125 W N -0.292 120.948 121.300 -0.101 0.000 3.137 125 W HA 0.618 5.387 4.660 0.181 0.000 0.324 125 W C -1.633 174.767 176.519 -0.199 0.000 1.253 125 W CA -0.868 56.369 57.345 -0.180 0.000 1.183 125 W CB 1.485 30.876 29.460 -0.115 0.000 1.424 125 W HN 0.390 nan 8.180 nan 0.000 0.566 126 S N 1.521 117.314 115.700 0.154 0.000 2.594 126 S HA 0.569 5.052 4.470 0.022 0.000 0.296 126 S C 0.399 175.180 174.600 0.302 0.000 1.124 126 S CA -0.057 58.213 58.200 0.117 0.000 1.011 126 S CB 1.278 64.478 63.200 -0.000 0.000 1.016 126 S HN 0.654 nan 8.310 nan 0.000 0.485 127 R N 2.065 122.787 120.500 0.371 0.000 1.706 127 R HA -0.210 4.143 4.340 0.022 0.000 0.091 127 R C 0.562 176.922 176.300 0.101 0.000 0.932 127 R CA 2.210 58.437 56.100 0.212 0.000 1.944 127 R CB -1.648 28.701 30.300 0.081 0.000 0.506 127 R HN 0.736 nan 8.270 nan 0.000 0.707 128 I N 3.119 123.732 120.570 0.072 0.000 2.320 128 I HA 0.057 4.240 4.170 0.022 0.000 0.283 128 I C 1.484 177.338 176.117 -0.438 0.000 1.086 128 I CA 0.100 61.322 61.300 -0.130 0.000 1.539 128 I CB -0.092 37.880 38.000 -0.047 0.000 1.504 128 I HN 0.358 nan 8.210 nan 0.000 0.661 129 K N 1.224 121.051 120.400 -0.955 0.000 2.217 129 K HA -0.134 4.199 4.320 0.022 0.000 0.202 129 K C 0.788 176.813 176.600 -0.959 0.000 1.051 129 K CA 1.080 56.414 56.287 -1.588 0.000 0.952 129 K CB 0.094 31.151 32.500 -2.405 0.000 0.736 129 K HN 0.322 nan 8.250 nan 0.000 0.453 130 D N 1.836 121.930 120.400 -0.509 0.000 2.097 130 D HA -0.164 4.489 4.640 0.022 0.000 0.195 130 D C 1.951 178.174 176.300 -0.127 0.000 0.989 130 D CA 0.863 54.715 54.000 -0.247 0.000 0.827 130 D CB -0.250 40.474 40.800 -0.128 0.000 0.966 130 D HN 0.130 nan 8.370 nan 0.000 0.456 131 L N 0.582 121.747 121.223 -0.096 0.000 2.042 131 L HA -0.214 4.139 4.340 0.022 0.000 0.210 131 L C 2.184 179.120 176.870 0.109 0.000 1.076 131 L CA 1.557 56.418 54.840 0.034 0.000 0.749 131 L CB -0.449 41.635 42.059 0.040 0.000 0.893 131 L HN -0.016 nan 8.230 nan 0.000 0.432 132 A N -0.812 121.996 122.820 -0.019 0.000 1.883 132 A HA -0.283 4.050 4.320 0.022 0.000 0.217 132 A C 1.900 179.636 177.584 0.253 0.000 1.186 132 A CA 1.876 53.986 52.037 0.122 0.000 0.624 132 A CB -1.039 17.927 19.000 -0.057 0.000 0.822 132 A HN 0.652 nan 8.150 nan 0.000 0.444 133 H N -0.961 118.135 119.070 0.044 0.000 2.353 133 H HA -0.119 4.429 4.556 -0.013 0.000 0.300 133 H C 2.407 177.780 175.328 0.075 0.000 1.090 133 H CA 1.301 57.382 56.048 0.055 0.000 1.327 133 H CB 0.009 29.767 29.762 -0.007 0.000 1.383 133 H HN 0.624 nan 8.280 nan 0.000 0.508 134 Q N 0.136 120.061 119.800 0.207 0.000 2.119 134 Q HA -0.154 4.199 4.340 0.022 0.000 0.201 134 Q C 2.012 178.118 176.000 0.178 0.000 0.972 134 Q CA 1.396 57.292 55.803 0.154 0.000 0.847 134 Q CB -0.131 28.685 28.738 0.130 0.000 0.903 134 Q HN 0.468 nan 8.270 nan 0.000 0.433 135 F N 1.665 121.689 119.950 0.123 0.000 2.075 135 F HA -0.248 4.286 4.527 0.012 0.000 0.297 135 F C 2.491 178.345 175.800 0.089 0.000 1.113 135 F CA 1.780 59.860 58.000 0.133 0.000 1.218 135 F CB -0.347 38.827 39.000 0.290 0.000 0.984 135 F HN 0.083 nan 8.300 nan 0.000 0.472 136 T N -1.686 112.769 114.554 -0.164 0.000 2.929 136 T HA -0.208 4.155 4.350 0.022 0.000 0.271 136 T C 1.505 176.053 174.700 -0.253 0.000 1.085 136 T CA 1.470 63.370 62.100 -0.332 0.000 1.125 136 T CB -0.610 68.199 68.868 -0.099 0.000 0.874 136 T HN 0.534 nan 8.240 nan 0.000 0.494 137 Q N 0.361 120.087 119.800 -0.123 0.000 2.472 137 Q HA 0.160 4.513 4.340 0.022 0.000 0.208 137 Q C 2.219 178.143 176.000 -0.126 0.000 0.958 137 Q CA 0.200 55.943 55.803 -0.099 0.000 0.932 137 Q CB -0.112 28.610 28.738 -0.027 0.000 1.007 137 Q HN 0.432 nan 8.270 nan 0.000 0.508 138 V N 1.438 121.246 119.914 -0.177 0.000 2.283 138 V HA -0.214 3.920 4.120 0.022 0.000 0.243 138 V C 1.546 177.549 176.094 -0.151 0.000 1.039 138 V CA 2.010 64.221 62.300 -0.148 0.000 1.016 138 V CB -0.132 31.605 31.823 -0.145 0.000 0.650 138 V HN 0.543 nan 8.190 nan 0.000 0.449 139 Q N -1.191 118.483 119.800 -0.210 0.000 2.052 139 Q HA 0.293 4.646 4.340 0.022 0.000 0.250 139 Q C -0.205 175.676 176.000 -0.198 0.000 0.851 139 Q CA -0.485 55.221 55.803 -0.162 0.000 1.029 139 Q CB 0.262 28.933 28.738 -0.113 0.000 1.274 139 Q HN 0.518 nan 8.270 nan 0.000 0.411 140 R N 0.650 120.980 120.500 -0.282 0.000 3.333 140 R HA -0.183 4.170 4.340 0.022 0.000 0.256 140 R C -0.187 175.923 176.300 -0.317 0.000 1.010 140 R CA 1.004 56.885 56.100 -0.365 0.000 0.680 140 R CB -1.728 28.391 30.300 -0.302 0.000 1.102 140 R HN 0.377 nan 8.270 nan 0.000 0.440 141 D N -0.195 120.007 120.400 -0.330 0.000 2.277 141 D HA 0.036 4.689 4.640 0.022 0.000 0.208 141 D C 0.872 177.161 176.300 -0.018 0.000 0.962 141 D CA 1.392 55.314 54.000 -0.130 0.000 0.865 141 D CB 0.240 40.997 40.800 -0.072 0.000 0.939 141 D HN 0.411 nan 8.370 nan 0.000 0.510 142 M N -1.566 117.946 119.600 -0.146 0.000 3.213 142 M HA 0.372 4.865 4.480 0.022 0.000 0.278 142 M C -1.473 174.715 176.300 -0.186 0.000 1.332 142 M CA -0.728 54.610 55.300 0.064 0.000 0.810 142 M CB 2.256 35.024 32.600 0.280 0.000 1.676 142 M HN -0.359 nan 8.290 nan 0.000 0.463 143 F N 0.369 120.452 119.950 0.221 0.000 2.536 143 F HA 0.502 5.033 4.527 0.007 0.000 0.322 143 F C 0.350 176.394 175.800 0.405 0.000 1.144 143 F CA -0.739 57.427 58.000 0.276 0.000 0.924 143 F CB 2.010 41.180 39.000 0.282 0.000 1.181 143 F HN 0.507 nan 8.300 nan 0.000 0.438 144 T N -0.262 114.598 114.554 0.509 0.000 2.912 144 T HA 0.300 4.663 4.350 0.022 0.000 0.280 144 T C 0.827 175.708 174.700 0.302 0.000 0.989 144 T CA -0.730 61.691 62.100 0.535 0.000 0.995 144 T CB 1.329 70.575 68.868 0.629 0.000 1.077 144 T HN 0.548 nan 8.240 nan 0.000 0.531 145 L N 0.565 121.783 121.223 -0.009 0.000 2.131 145 L HA 0.055 4.408 4.340 0.022 0.000 0.210 145 L C 2.140 178.999 176.870 -0.018 0.000 1.092 145 L CA 1.808 56.286 54.840 -0.602 0.000 0.759 145 L CB -1.125 40.633 42.059 -0.500 0.000 0.903 145 L HN 0.764 nan 8.230 nan 0.000 0.435 146 E N -0.335 120.033 120.200 0.280 0.000 2.515 146 E HA -0.108 4.255 4.350 0.022 0.000 0.201 146 E C 1.171 177.921 176.600 0.250 0.000 1.071 146 E CA 0.724 57.296 56.400 0.287 0.000 0.880 146 E CB -0.253 29.584 29.700 0.228 0.000 0.828 146 E HN 0.555 nan 8.360 nan 0.000 0.540 147 D N -0.010 120.532 120.400 0.238 0.000 2.349 147 D HA -0.009 4.644 4.640 0.022 0.000 0.214 147 D C 0.481 176.954 176.300 0.290 0.000 1.063 147 D CA 0.381 54.551 54.000 0.283 0.000 0.847 147 D CB 0.290 41.258 40.800 0.281 0.000 0.933 147 D HN 0.211 nan 8.370 nan 0.000 0.513 148 T N -1.267 113.379 114.554 0.152 0.000 2.874 148 T HA 0.202 4.565 4.350 0.022 0.000 0.281 148 T C 1.341 175.862 174.700 -0.298 0.000 0.994 148 T CA -0.779 61.324 62.100 0.004 0.000 1.015 148 T CB 2.043 70.882 68.868 -0.049 0.000 1.028 148 T HN -0.177 nan 8.240 nan 0.000 0.523 149 L N 1.599 122.406 121.223 -0.694 0.000 1.970 149 L HA 0.016 4.369 4.340 0.022 0.000 0.212 149 L C 2.392 179.071 176.870 -0.319 0.000 1.071 149 L CA 1.654 55.896 54.840 -0.996 0.000 0.751 149 L CB -1.106 40.499 42.059 -0.756 0.000 0.889 149 L HN 0.826 nan 8.230 nan 0.000 0.432 150 L N -0.630 120.486 121.223 -0.178 0.000 2.042 150 L HA -0.153 4.200 4.340 0.022 0.000 0.210 150 L C 2.532 179.466 176.870 0.107 0.000 1.076 150 L CA 1.324 56.141 54.840 -0.038 0.000 0.749 150 L CB -1.482 40.507 42.059 -0.117 0.000 0.893 150 L HN 0.520 nan 8.230 nan 0.000 0.432 151 G N -1.201 107.649 108.800 0.083 0.000 2.408 151 G HA2 -0.326 3.647 3.960 0.022 0.000 0.217 151 G HA3 -0.326 3.647 3.960 0.022 0.000 0.217 151 G C 1.512 176.637 174.900 0.374 0.000 1.150 151 G CA 0.573 45.853 45.100 0.301 0.000 0.776 151 G HN 0.373 nan 8.290 nan 0.000 0.542 152 Y N 1.139 121.496 120.300 0.095 0.000 2.242 152 Y HA 0.001 4.557 4.550 0.011 0.000 0.291 152 Y C 2.557 178.527 175.900 0.117 0.000 1.137 152 Y CA 1.089 59.257 58.100 0.114 0.000 1.181 152 Y CB -0.096 38.418 38.460 0.089 0.000 0.989 152 Y HN 0.095 nan 8.280 nan 0.000 0.527 153 L N -0.370 120.968 121.223 0.192 0.000 2.079 153 L HA -0.252 4.101 4.340 0.022 0.000 0.210 153 L C 2.492 179.394 176.870 0.053 0.000 1.081 153 L CA 1.515 56.409 54.840 0.090 0.000 0.752 153 L CB -0.708 41.435 42.059 0.140 0.000 0.896 153 L HN 0.375 nan 8.230 nan 0.000 0.433 154 A N -2.035 120.873 122.820 0.147 0.000 2.197 154 A HA 0.010 4.343 4.320 0.022 0.000 0.210 154 A C 0.558 178.491 177.584 0.582 0.000 1.180 154 A CA -0.269 51.898 52.037 0.215 0.000 0.846 154 A CB -0.093 18.761 19.000 -0.244 0.000 0.884 154 A HN 0.226 nan 8.150 nan 0.000 0.487 155 D N 1.494 122.217 120.400 0.538 0.000 2.531 155 D HA 0.105 4.759 4.640 0.022 0.000 0.239 155 D C -0.075 176.403 176.300 0.298 0.000 1.144 155 D CA 1.173 55.450 54.000 0.462 0.000 0.869 155 D CB 0.119 41.090 40.800 0.286 0.000 1.160 155 D HN 0.273 nan 8.370 nan 0.000 0.484 156 D N 1.171 121.734 120.400 0.272 0.000 3.077 156 D HA -0.200 4.453 4.640 0.022 0.000 0.212 156 D C -0.159 176.278 176.300 0.228 0.000 1.125 156 D CA 0.625 54.735 54.000 0.183 0.000 0.970 156 D CB -1.180 39.688 40.800 0.113 0.000 1.110 156 D HN 0.381 nan 8.370 nan 0.000 0.419 157 L N -0.117 121.326 121.223 0.367 0.000 2.334 157 L HA 0.565 4.918 4.340 0.022 0.000 0.270 157 L C 0.831 177.920 176.870 0.365 0.000 1.018 157 L CA -0.345 54.748 54.840 0.422 0.000 0.811 157 L CB 1.987 44.416 42.059 0.616 0.000 1.271 157 L HN -0.214 nan 8.230 nan 0.000 0.443 158 T N -0.322 114.353 114.554 0.203 0.000 2.916 158 T HA 0.704 5.067 4.350 0.022 0.000 0.292 158 T C -1.597 172.965 174.700 -0.229 0.000 1.055 158 T CA -0.422 61.615 62.100 -0.105 0.000 1.009 158 T CB 1.785 70.584 68.868 -0.116 0.000 1.118 158 T HN 0.661 nan 8.240 nan 0.000 0.497 159 W N 0.223 121.181 121.300 -0.569 0.000 3.700 159 W HA 0.566 5.223 4.660 -0.006 0.000 0.279 159 W C -1.500 174.548 176.519 -0.784 0.000 1.270 159 W CA -1.389 55.376 57.345 -0.966 0.000 1.216 159 W CB -0.188 28.170 29.460 -1.837 0.000 1.292 159 W HN 1.031 nan 8.180 nan 0.000 0.557 160 c N 1.262 119.598 118.600 -0.441 0.000 3.306 160 c HA 1.036 5.619 4.570 0.022 0.000 0.335 160 c C 0.269 174.442 174.090 0.138 0.000 1.382 160 c CA -0.065 56.126 56.329 -0.230 0.000 1.254 160 c CB 1.475 43.843 42.510 -0.236 0.000 1.555 160 c HN 1.627 nan 8.230 nan 0.000 0.463 161 G N -0.066 108.932 108.800 0.330 0.000 2.932 161 G HA2 0.808 4.781 3.960 0.022 0.000 0.283 161 G HA3 0.808 4.781 3.960 0.022 0.000 0.283 161 G C -1.462 173.544 174.900 0.177 0.000 1.336 161 G CA -0.626 44.651 45.100 0.294 0.000 1.056 161 G HN 0.944 nan 8.290 nan 0.000 0.522 162 E N -1.104 119.180 120.200 0.139 0.000 2.336 162 E HA 0.399 4.762 4.350 0.022 0.000 0.267 162 E C -0.007 176.680 176.600 0.145 0.000 0.906 162 E CA -0.872 55.608 56.400 0.134 0.000 0.781 162 E CB 2.486 32.243 29.700 0.096 0.000 1.261 162 E HN 0.247 nan 8.360 nan 0.000 0.436 163 F N 2.487 122.437 119.950 0.001 0.000 2.084 163 F HA -0.116 4.424 4.527 0.021 0.000 0.296 163 F C 1.432 177.254 175.800 0.037 0.000 1.111 163 F CA 1.806 59.831 58.000 0.040 0.000 1.224 163 F CB 0.005 39.064 39.000 0.099 0.000 0.991 163 F HN 0.556 nan 8.300 nan 0.000 0.471 164 D N -0.665 119.577 120.400 -0.264 0.000 2.324 164 D HA 0.072 4.725 4.640 0.022 0.000 0.235 164 D C 0.635 176.794 176.300 -0.234 0.000 1.095 164 D CA 0.449 54.205 54.000 -0.407 0.000 0.871 164 D CB -0.607 40.074 40.800 -0.198 0.000 0.906 164 D HN 0.227 nan 8.370 nan 0.000 0.522 165 T N -1.202 113.261 114.554 -0.153 0.000 2.841 165 T HA 0.449 4.812 4.350 0.022 0.000 0.296 165 T C -0.500 174.162 174.700 -0.064 0.000 1.166 165 T CA -0.472 61.579 62.100 -0.080 0.000 1.007 165 T CB 1.566 70.419 68.868 -0.026 0.000 1.253 165 T HN -0.066 nan 8.240 nan 0.000 0.511 166 S N 0.951 116.626 115.700 -0.042 0.000 2.741 166 S HA 0.460 4.943 4.470 0.022 0.000 0.247 166 S C 0.053 174.648 174.600 -0.008 0.000 1.050 166 S CA -0.665 57.511 58.200 -0.040 0.000 1.025 166 S CB -0.147 63.022 63.200 -0.051 0.000 0.897 166 S HN 0.560 nan 8.310 nan 0.000 0.508 167 K N 0.923 121.337 120.400 0.024 0.000 2.148 167 K HA 0.594 4.927 4.320 0.022 0.000 0.239 167 K C -0.399 176.248 176.600 0.079 0.000 1.018 167 K CA -0.663 55.665 56.287 0.069 0.000 0.923 167 K CB 0.762 33.315 32.500 0.089 0.000 1.117 167 K HN 0.233 nan 8.250 nan 0.000 0.477 168 I N 1.493 122.121 120.570 0.095 0.000 2.428 168 I HA 0.116 4.299 4.170 0.022 0.000 0.296 168 I C -0.230 175.798 176.117 -0.148 0.000 0.985 168 I CA -0.712 60.591 61.300 0.005 0.000 1.260 168 I CB 1.363 39.336 38.000 -0.045 0.000 1.389 168 I HN 0.474 nan 8.210 nan 0.000 0.484 169 N N 5.223 123.825 118.700 -0.163 0.000 2.500 169 N HA 0.159 4.912 4.740 0.022 0.000 0.236 169 N C -0.078 175.309 175.510 -0.205 0.000 1.022 169 N CA -0.028 52.968 53.050 -0.090 0.000 0.935 169 N CB 0.385 38.897 38.487 0.041 0.000 1.147 169 N HN 0.377 nan 8.380 nan 0.000 0.512 170 Y N 0.878 121.222 120.300 0.074 0.000 2.511 170 Y HA 0.094 4.657 4.550 0.022 0.000 0.279 170 Y C 1.942 177.870 175.900 0.048 0.000 1.157 170 Y CA 0.158 58.292 58.100 0.057 0.000 1.300 170 Y CB 0.529 39.025 38.460 0.060 0.000 1.052 170 Y HN 0.452 nan 8.280 nan 0.000 0.529 171 Q N 0.209 120.105 119.800 0.159 0.000 2.061 171 Q HA 0.066 4.419 4.340 0.022 0.000 0.195 171 Q C 0.772 176.826 176.000 0.090 0.000 0.967 171 Q CA 1.167 57.034 55.803 0.106 0.000 0.829 171 Q CB 0.104 28.880 28.738 0.063 0.000 0.900 171 Q HN 0.408 nan 8.270 nan 0.000 0.450 172 S N -1.707 114.060 115.700 0.112 0.000 2.565 172 S HA 0.616 5.099 4.470 0.022 0.000 0.269 172 S C -0.950 173.780 174.600 0.217 0.000 1.153 172 S CA -0.982 57.308 58.200 0.151 0.000 0.835 172 S CB 1.681 64.980 63.200 0.164 0.000 1.122 172 S HN 0.200 nan 8.310 nan 0.000 0.462 173 c N 1.363 120.041 118.600 0.131 0.000 3.090 173 c HA 0.761 5.345 4.570 0.022 0.000 0.305 173 c C -2.791 171.179 174.090 -0.200 0.000 1.292 173 c CA -1.262 55.010 56.329 -0.095 0.000 1.482 173 c CB 1.810 44.204 42.510 -0.194 0.000 1.897 173 c HN 0.765 nan 8.230 nan 0.000 0.469 174 P HA 0.145 nan 4.420 nan 0.000 0.271 174 P C -1.021 176.177 177.300 -0.169 0.000 1.220 174 P CA 0.357 63.179 63.100 -0.463 0.000 0.768 174 P CB 0.356 31.620 31.700 -0.726 0.000 0.848 175 D N 2.105 122.485 120.400 -0.032 0.000 2.348 175 D HA 0.007 4.660 4.640 0.022 0.000 0.253 175 D C 0.763 177.107 176.300 0.073 0.000 1.161 175 D CA -0.179 53.844 54.000 0.039 0.000 0.876 175 D CB 0.321 41.164 40.800 0.071 0.000 1.160 175 D HN 0.351 nan 8.370 nan 0.000 0.459 176 W N 4.603 125.860 121.300 -0.071 0.000 2.313 176 W HA -0.211 4.477 4.660 0.046 0.000 0.293 176 W C 1.895 178.393 176.519 -0.034 0.000 1.216 176 W CA 1.222 58.533 57.345 -0.056 0.000 1.223 176 W CB 0.142 29.577 29.460 -0.041 0.000 1.138 176 W HN 0.473 nan 8.180 nan 0.000 0.535 177 R N -0.445 120.190 120.500 0.225 0.000 2.051 177 R HA -0.041 4.312 4.340 0.022 0.000 0.218 177 R C 2.110 178.416 176.300 0.009 0.000 1.188 177 R CA 1.201 57.375 56.100 0.123 0.000 0.992 177 R CB -0.286 30.133 30.300 0.198 0.000 0.883 177 R HN -0.125 nan 8.270 nan 0.000 0.444 178 K N 0.592 121.018 120.400 0.044 0.000 2.209 178 K HA -0.081 4.252 4.320 0.022 0.000 0.204 178 K C 1.220 177.837 176.600 0.029 0.000 1.048 178 K CA 1.450 57.760 56.287 0.037 0.000 0.940 178 K CB 0.018 32.557 32.500 0.064 0.000 0.729 178 K HN 0.255 nan 8.250 nan 0.000 0.451 179 D N -1.280 119.124 120.400 0.007 0.000 3.161 179 D HA 0.144 4.797 4.640 0.022 0.000 0.287 179 D C 0.367 176.622 176.300 -0.074 0.000 1.343 179 D CA 0.946 54.962 54.000 0.027 0.000 1.070 179 D CB 0.427 41.253 40.800 0.042 0.000 1.188 179 D HN 0.307 nan 8.370 nan 0.000 0.409 180 c N -0.529 117.960 118.600 -0.185 0.000 3.302 180 c HA 0.505 5.088 4.570 0.022 0.000 0.347 180 c C 1.187 175.051 174.090 -0.378 0.000 1.218 180 c CA -0.387 55.788 56.329 -0.256 0.000 1.234 180 c CB 1.037 43.432 42.510 -0.192 0.000 1.551 180 c HN 0.260 nan 8.230 nan 0.000 0.501 181 S N -0.095 115.286 115.700 -0.532 0.000 2.501 181 S HA 0.037 4.520 4.470 0.022 0.000 0.220 181 S C 0.454 174.964 174.600 -0.149 0.000 0.997 181 S CA 0.592 58.362 58.200 -0.716 0.000 0.919 181 S CB -0.523 62.064 63.200 -1.022 0.000 0.778 181 S HN 0.783 nan 8.310 nan 0.000 0.523 182 N N 4.104 122.729 118.700 -0.126 0.000 2.802 182 N HA 0.189 4.942 4.740 0.022 0.000 0.288 182 N C -0.382 175.125 175.510 -0.006 0.000 1.268 182 N CA -0.132 52.907 53.050 -0.018 0.000 1.035 182 N CB -0.265 38.201 38.487 -0.034 0.000 1.353 182 N HN 0.734 nan 8.380 nan 0.000 0.522 183 N N -1.182 117.516 118.700 -0.004 0.000 2.476 183 N HA 0.334 5.087 4.740 0.022 0.000 0.276 183 N C -2.181 173.339 175.510 0.017 0.000 1.204 183 N CA -1.345 51.667 53.050 -0.062 0.000 0.974 183 N CB 1.484 39.869 38.487 -0.170 0.000 1.204 183 N HN -0.236 nan 8.380 nan 0.000 0.543 184 P HA -0.116 nan 4.420 nan 0.000 0.215 184 P C 1.638 178.926 177.300 -0.021 0.000 1.157 184 P CA 0.967 64.125 63.100 0.095 0.000 0.868 184 P CB 0.196 31.815 31.700 -0.135 0.000 0.788 185 V N -0.540 119.072 119.914 -0.504 0.000 2.283 185 V HA -0.189 3.944 4.120 0.022 0.000 0.243 185 V C 2.358 178.491 176.094 0.065 0.000 1.039 185 V CA 2.307 64.263 62.300 -0.573 0.000 1.016 185 V CB -1.480 29.932 31.823 -0.687 0.000 0.650 185 V HN 0.125 nan 8.190 nan 0.000 0.449 186 S N 0.062 115.837 115.700 0.125 0.000 2.382 186 S HA -0.156 4.327 4.470 0.022 0.000 0.228 186 S C 1.987 176.732 174.600 0.243 0.000 1.027 186 S CA 1.480 59.827 58.200 0.245 0.000 0.991 186 S CB -0.223 63.216 63.200 0.399 0.000 0.823 186 S HN 0.374 nan 8.310 nan 0.000 0.469 187 V N 1.255 121.306 119.914 0.228 0.000 2.548 187 V HA -0.103 4.030 4.120 0.022 0.000 0.249 187 V C 1.781 177.926 176.094 0.086 0.000 1.055 187 V CA 1.480 63.910 62.300 0.216 0.000 1.065 187 V CB -0.728 31.279 31.823 0.308 0.000 0.681 187 V HN 0.518 nan 8.190 nan 0.000 0.462 188 F N 0.117 119.955 119.950 -0.186 0.000 2.051 188 F HA -0.215 4.309 4.527 -0.005 0.000 0.296 188 F C 2.048 177.585 175.800 -0.438 0.000 1.122 188 F CA 1.907 59.505 58.000 -0.671 0.000 1.201 188 F CB -0.397 38.256 39.000 -0.579 0.000 0.978 188 F HN 0.148 nan 8.300 nan 0.000 0.472 189 W N 1.056 122.414 121.300 0.095 0.000 2.374 189 W HA -0.118 4.463 4.660 -0.131 0.000 0.288 189 W C 2.633 179.071 176.519 -0.135 0.000 1.218 189 W CA 1.486 58.820 57.345 -0.018 0.000 1.245 189 W CB -0.412 29.107 29.460 0.099 0.000 1.126 189 W HN -0.004 nan 8.180 nan 0.000 0.545 190 K N -0.201 120.258 120.400 0.098 0.000 2.057 190 K HA -0.145 4.189 4.320 0.022 0.000 0.206 190 K C 1.812 178.391 176.600 -0.035 0.000 1.050 190 K CA 1.991 58.308 56.287 0.050 0.000 0.935 190 K CB -0.329 32.223 32.500 0.087 0.000 0.715 190 K HN -0.033 nan 8.250 nan 0.000 0.439 191 T N 0.728 115.206 114.554 -0.127 0.000 2.812 191 T HA -0.090 4.273 4.350 0.022 0.000 0.264 191 T C 1.840 176.407 174.700 -0.222 0.000 1.042 191 T CA 1.391 63.403 62.100 -0.147 0.000 1.140 191 T CB -0.116 68.644 68.868 -0.179 0.000 0.870 191 T HN 0.265 nan 8.240 nan 0.000 0.445 192 V N 1.474 121.127 119.914 -0.436 0.000 2.548 192 V HA -0.064 4.069 4.120 0.022 0.000 0.249 192 V C 2.568 178.577 176.094 -0.142 0.000 1.055 192 V CA 1.667 63.722 62.300 -0.408 0.000 1.065 192 V CB -1.295 30.071 31.823 -0.761 0.000 0.681 192 V HN 0.560 nan 8.190 nan 0.000 0.462 193 S N 0.930 116.599 115.700 -0.051 0.000 2.406 193 S HA -0.188 4.295 4.470 0.022 0.000 0.228 193 S C 2.213 176.874 174.600 0.103 0.000 1.020 193 S CA 1.243 59.496 58.200 0.089 0.000 0.965 193 S CB -0.660 62.605 63.200 0.108 0.000 0.798 193 S HN 0.676 nan 8.310 nan 0.000 0.488 194 R N 1.459 121.982 120.500 0.037 0.000 2.080 194 R HA -0.064 4.289 4.340 0.022 0.000 0.236 194 R C 2.566 178.888 176.300 0.037 0.000 1.137 194 R CA 1.623 57.741 56.100 0.029 0.000 0.943 194 R CB -0.260 30.044 30.300 0.008 0.000 0.846 194 R HN 0.434 nan 8.270 nan 0.000 0.431 195 R N -0.630 119.886 120.500 0.027 0.000 2.096 195 R HA -0.149 4.204 4.340 0.022 0.000 0.235 195 R C 2.206 178.561 176.300 0.092 0.000 1.127 195 R CA 1.669 57.790 56.100 0.035 0.000 0.968 195 R CB -0.552 29.752 30.300 0.007 0.000 0.861 195 R HN 0.231 nan 8.270 nan 0.000 0.440 196 F N 1.482 121.413 119.950 -0.032 0.000 2.102 196 F HA -0.113 4.480 4.527 0.109 0.000 0.298 196 F C 2.307 178.108 175.800 0.002 0.000 1.105 196 F CA 1.296 59.292 58.000 -0.006 0.000 1.239 196 F CB -0.548 38.463 39.000 0.019 0.000 0.991 196 F HN 0.006 nan 8.300 nan 0.000 0.474 197 A N -0.050 122.797 122.820 0.044 0.000 1.940 197 A HA -0.214 4.119 4.320 0.022 0.000 0.219 197 A C 2.092 179.627 177.584 -0.082 0.000 1.176 197 A CA 1.921 53.930 52.037 -0.047 0.000 0.631 197 A CB -0.860 18.152 19.000 0.021 0.000 0.814 197 A HN 0.574 nan 8.150 nan 0.000 0.446 198 E N -0.515 119.656 120.200 -0.048 0.000 2.274 198 E HA 0.031 4.394 4.350 0.022 0.000 0.194 198 E C 1.900 178.456 176.600 -0.072 0.000 0.996 198 E CA 0.617 56.988 56.400 -0.049 0.000 0.840 198 E CB -0.157 29.528 29.700 -0.025 0.000 0.772 198 E HN 0.623 nan 8.360 nan 0.000 0.491 199 A N 1.225 123.982 122.820 -0.104 0.000 2.218 199 A HA 0.309 4.642 4.320 0.022 0.000 0.209 199 A C 1.186 178.676 177.584 -0.157 0.000 1.168 199 A CA 0.209 52.176 52.037 -0.117 0.000 0.804 199 A CB 0.067 19.003 19.000 -0.105 0.000 0.834 199 A HN 0.184 nan 8.150 nan 0.000 0.482 200 A N -0.243 122.462 122.820 -0.190 0.000 2.425 200 A HA 0.484 4.817 4.320 0.022 0.000 0.249 200 A C 0.476 177.992 177.584 -0.113 0.000 1.084 200 A CA 0.253 52.179 52.037 -0.186 0.000 0.781 200 A CB -0.487 18.395 19.000 -0.197 0.000 1.019 200 A HN 1.256 nan 8.150 nan 0.000 0.490 201 c N 0.809 119.354 118.600 -0.091 0.000 3.108 201 c HA 0.905 5.488 4.570 0.022 0.000 0.321 201 c C 0.121 174.180 174.090 -0.051 0.000 1.357 201 c CA -0.130 56.161 56.329 -0.063 0.000 1.562 201 c CB 0.985 43.465 42.510 -0.050 0.000 2.003 201 c HN 1.042 nan 8.230 nan 0.000 0.460 202 D N 0.076 120.451 120.400 -0.041 0.000 3.955 202 D HA -0.201 4.452 4.640 0.022 0.000 0.142 202 D C -0.343 175.923 176.300 -0.056 0.000 0.877 202 D CA 1.622 55.602 54.000 -0.033 0.000 1.100 202 D CB -1.390 39.404 40.800 -0.010 0.000 0.533 202 D HN 0.884 nan 8.370 nan 0.000 0.546 203 V N 1.268 121.146 119.914 -0.060 0.000 2.350 203 V HA 0.487 4.620 4.120 0.022 0.000 0.276 203 V C 0.366 176.332 176.094 -0.212 0.000 1.028 203 V CA -0.597 61.607 62.300 -0.159 0.000 0.860 203 V CB 1.499 33.227 31.823 -0.158 0.000 0.990 203 V HN 0.315 nan 8.190 nan 0.000 0.453 204 V N 5.029 124.787 119.914 -0.260 0.000 2.483 204 V HA 0.484 4.617 4.120 0.022 0.000 0.295 204 V C -0.390 175.485 176.094 -0.365 0.000 1.035 204 V CA -0.635 61.550 62.300 -0.191 0.000 0.896 204 V CB 1.715 33.471 31.823 -0.111 0.000 0.986 204 V HN 0.926 nan 8.190 nan 0.000 0.447 205 H N 1.736 120.686 119.070 -0.201 0.000 2.567 205 H HA 0.788 5.354 4.556 0.016 0.000 0.345 205 H C -0.611 174.491 175.328 -0.376 0.000 1.169 205 H CA -0.566 55.225 56.048 -0.430 0.000 1.227 205 H CB 2.009 31.282 29.762 -0.815 0.000 1.607 205 H HN 0.461 nan 8.280 nan 0.000 0.534 206 V N 3.085 122.787 119.914 -0.355 0.000 2.668 206 V HA 0.317 4.450 4.120 0.022 0.000 0.304 206 V C -1.011 174.912 176.094 -0.286 0.000 1.071 206 V CA -0.687 61.427 62.300 -0.311 0.000 0.894 206 V CB 1.467 33.028 31.823 -0.436 0.000 1.008 206 V HN 0.717 nan 8.190 nan 0.000 0.425 207 M N 6.947 126.453 119.600 -0.156 0.000 2.180 207 M HA 0.511 5.004 4.480 0.022 0.000 0.358 207 M C -0.975 175.310 176.300 -0.025 0.000 1.233 207 M CA -0.054 55.232 55.300 -0.023 0.000 1.114 207 M CB 1.130 33.771 32.600 0.070 0.000 1.594 207 M HN 0.509 nan 8.290 nan 0.000 0.467 208 L N 1.593 122.813 121.223 -0.005 0.000 2.323 208 L HA 0.455 4.808 4.340 0.022 0.000 0.265 208 L C -0.296 176.582 176.870 0.014 0.000 1.012 208 L CA -0.931 53.914 54.840 0.008 0.000 0.820 208 L CB 1.849 43.930 42.059 0.036 0.000 1.334 208 L HN 0.486 nan 8.230 nan 0.000 0.427 209 D N 0.774 121.183 120.400 0.015 0.000 2.479 209 D HA 0.189 4.842 4.640 0.022 0.000 0.218 209 D C 0.972 177.257 176.300 -0.024 0.000 1.131 209 D CA -0.199 53.798 54.000 -0.005 0.000 0.916 209 D CB 1.475 42.276 40.800 0.001 0.000 1.022 209 D HN 0.650 nan 8.370 nan 0.000 0.515 210 G N 1.815 110.581 108.800 -0.058 0.000 2.776 210 G HA2 -0.150 3.823 3.960 0.022 0.000 0.209 210 G HA3 -0.150 3.823 3.960 0.022 0.000 0.209 210 G C 1.211 176.040 174.900 -0.118 0.000 1.145 210 G CA 0.659 45.685 45.100 -0.123 0.000 0.791 210 G HN 0.466 nan 8.290 nan 0.000 0.530 211 S N -0.568 115.093 115.700 -0.065 0.000 2.517 211 S HA 0.286 4.769 4.470 0.022 0.000 0.214 211 S C 1.076 175.656 174.600 -0.033 0.000 0.991 211 S CA -0.547 57.624 58.200 -0.047 0.000 0.906 211 S CB 0.522 63.707 63.200 -0.025 0.000 0.789 211 S HN 0.110 nan 8.310 nan 0.000 0.513 212 R N 2.361 122.844 120.500 -0.029 0.000 2.679 212 R HA 0.304 4.657 4.340 0.022 0.000 0.269 212 R C 1.622 177.910 176.300 -0.021 0.000 1.076 212 R CA 0.551 56.639 56.100 -0.021 0.000 1.160 212 R CB 0.194 30.485 30.300 -0.015 0.000 1.054 212 R HN 0.483 nan 8.270 nan 0.000 0.507 213 S N 0.674 116.364 115.700 -0.016 0.000 2.406 213 S HA -0.050 4.433 4.470 0.022 0.000 0.228 213 S C 0.391 174.985 174.600 -0.010 0.000 1.020 213 S CA 0.789 58.981 58.200 -0.013 0.000 0.965 213 S CB 0.089 63.282 63.200 -0.010 0.000 0.798 213 S HN 0.429 nan 8.310 nan 0.000 0.488 214 K N 1.176 121.567 120.400 -0.015 0.000 2.357 214 K HA 0.456 4.789 4.320 0.022 0.000 0.251 214 K C 0.323 176.924 176.600 0.003 0.000 1.069 214 K CA -0.217 56.060 56.287 -0.016 0.000 0.994 214 K CB 0.645 33.112 32.500 -0.055 0.000 1.411 214 K HN 0.241 nan 8.250 nan 0.000 0.450 215 I N 1.290 121.882 120.570 0.037 0.000 2.142 215 I HA -0.193 3.990 4.170 0.022 0.000 0.240 215 I C 0.857 177.060 176.117 0.144 0.000 1.078 215 I CA 1.179 62.516 61.300 0.062 0.000 1.343 215 I CB -0.012 38.022 38.000 0.055 0.000 1.046 215 I HN 0.388 nan 8.210 nan 0.000 0.405 216 F N 2.322 122.297 119.950 0.042 0.000 2.404 216 F HA 0.356 4.890 4.527 0.012 0.000 0.354 216 F C -0.408 175.433 175.800 0.067 0.000 1.122 216 F CA -1.244 56.809 58.000 0.087 0.000 1.080 216 F CB 0.494 39.552 39.000 0.096 0.000 1.131 216 F HN -0.135 nan 8.300 nan 0.000 0.471 217 D N 5.900 125.911 120.400 -0.648 0.000 2.441 217 D HA 0.216 4.869 4.640 0.022 0.000 0.231 217 D C 0.663 176.426 176.300 -0.895 0.000 1.073 217 D CA -0.311 53.323 54.000 -0.611 0.000 0.850 217 D CB 1.216 41.858 40.800 -0.264 0.000 1.062 217 D HN 0.670 nan 8.370 nan 0.000 0.524 218 K N 1.557 121.400 120.400 -0.928 0.000 2.242 218 K HA -0.158 4.175 4.320 0.022 0.000 0.206 218 K C 0.401 176.853 176.600 -0.246 0.000 1.045 218 K CA 1.130 57.117 56.287 -0.500 0.000 0.930 218 K CB 0.268 32.656 32.500 -0.186 0.000 0.726 218 K HN 0.416 nan 8.250 nan 0.000 0.462 219 D N 0.300 120.570 120.400 -0.217 0.000 2.369 219 D HA 0.002 4.655 4.640 0.022 0.000 0.211 219 D C 0.385 176.594 176.300 -0.152 0.000 1.077 219 D CA 0.198 54.123 54.000 -0.126 0.000 0.842 219 D CB 0.347 41.102 40.800 -0.075 0.000 0.947 219 D HN 0.165 nan 8.370 nan 0.000 0.509 220 S N -0.652 114.946 115.700 -0.169 0.000 2.624 220 S HA 0.121 4.604 4.470 0.022 0.000 0.263 220 S C 1.546 176.070 174.600 -0.128 0.000 1.287 220 S CA -0.301 57.811 58.200 -0.147 0.000 0.990 220 S CB 1.378 64.533 63.200 -0.075 0.000 0.950 220 S HN -0.060 nan 8.310 nan 0.000 0.561 221 T N 0.825 115.295 114.554 -0.140 0.000 2.746 221 T HA -0.095 4.268 4.350 0.022 0.000 0.267 221 T C 1.270 175.949 174.700 -0.035 0.000 1.039 221 T CA 1.585 63.620 62.100 -0.108 0.000 1.142 221 T CB -0.658 68.127 68.868 -0.137 0.000 0.866 221 T HN 0.609 nan 8.240 nan 0.000 0.444 222 F N 2.452 122.325 119.950 -0.128 0.000 2.091 222 F HA -0.035 4.486 4.527 -0.011 0.000 0.299 222 F C 2.331 178.169 175.800 0.063 0.000 1.103 222 F CA 1.405 59.370 58.000 -0.057 0.000 1.228 222 F CB -0.895 38.079 39.000 -0.044 0.000 0.984 222 F HN 0.163 nan 8.300 nan 0.000 0.477 223 G N -1.289 107.445 108.800 -0.110 0.000 2.421 223 G HA2 -0.145 3.828 3.960 0.022 0.000 0.217 223 G HA3 -0.145 3.828 3.960 0.022 0.000 0.217 223 G C 1.548 176.444 174.900 -0.006 0.000 1.143 223 G CA 0.850 45.889 45.100 -0.101 0.000 0.784 223 G HN 0.523 nan 8.290 nan 0.000 0.541 224 S N -1.135 114.555 115.700 -0.017 0.000 2.502 224 S HA 0.291 4.774 4.470 0.022 0.000 0.215 224 S C 1.568 176.218 174.600 0.084 0.000 1.009 224 S CA 0.601 58.834 58.200 0.055 0.000 0.908 224 S CB 0.691 63.887 63.200 -0.007 0.000 0.801 224 S HN 0.074 nan 8.310 nan 0.000 0.505 225 V N 0.864 120.790 119.914 0.020 0.000 3.134 225 V HA 0.242 4.375 4.120 0.022 0.000 0.222 225 V C 2.186 178.268 176.094 -0.019 0.000 1.247 225 V CA 0.573 62.888 62.300 0.024 0.000 1.281 225 V CB -0.529 31.301 31.823 0.012 0.000 1.169 225 V HN 0.217 nan 8.190 nan 0.000 0.512 226 E N 0.597 120.752 120.200 -0.075 0.000 2.051 226 E HA -0.192 4.171 4.350 0.022 0.000 0.192 226 E C 2.075 178.551 176.600 -0.207 0.000 0.991 226 E CA 1.604 57.962 56.400 -0.071 0.000 0.799 226 E CB -0.356 29.379 29.700 0.058 0.000 0.748 226 E HN 0.297 nan 8.360 nan 0.000 0.449 227 V N 0.751 120.374 119.914 -0.485 0.000 2.626 227 V HA -0.187 3.946 4.120 0.022 0.000 0.252 227 V C 1.129 176.903 176.094 -0.532 0.000 1.067 227 V CA 1.579 63.519 62.300 -0.601 0.000 1.081 227 V CB -0.320 30.951 31.823 -0.920 0.000 0.686 227 V HN 0.406 nan 8.190 nan 0.000 0.468 228 H N -0.544 118.437 119.070 -0.148 0.000 2.551 228 H HA 0.263 4.830 4.556 0.019 0.000 0.271 228 H C 0.957 176.245 175.328 -0.067 0.000 0.984 228 H CA 0.246 56.240 56.048 -0.091 0.000 1.164 228 H CB 0.254 29.974 29.762 -0.070 0.000 1.437 228 H HN 0.492 nan 8.280 nan 0.000 0.550 229 N N 0.587 119.267 118.700 -0.033 0.000 2.177 229 N HA 0.093 4.846 4.740 0.022 0.000 0.218 229 N C -0.015 175.468 175.510 -0.045 0.000 1.182 229 N CA -0.008 53.030 53.050 -0.021 0.000 0.882 229 N CB 1.607 40.092 38.487 -0.002 0.000 1.052 229 N HN 0.180 nan 8.380 nan 0.000 0.519 230 L N 2.012 123.190 121.223 -0.074 0.000 2.410 230 L HA 0.121 4.474 4.340 0.022 0.000 0.273 230 L C 0.528 177.362 176.870 -0.060 0.000 1.144 230 L CA -0.061 54.736 54.840 -0.072 0.000 0.863 230 L CB 0.538 42.548 42.059 -0.083 0.000 1.140 230 L HN -0.180 nan 8.230 nan 0.000 0.463 231 Q N 4.725 124.494 119.800 -0.052 0.000 2.294 231 Q HA 0.179 4.532 4.340 0.022 0.000 0.257 231 Q C -1.682 174.295 176.000 -0.039 0.000 0.955 231 Q CA -1.825 53.954 55.803 -0.041 0.000 0.936 231 Q CB 1.391 30.106 28.738 -0.039 0.000 1.188 231 Q HN 0.328 nan 8.270 nan 0.000 0.420 232 P HA -0.160 nan 4.420 nan 0.000 0.219 232 P C 0.377 177.662 177.300 -0.025 0.000 1.146 232 P CA 1.177 64.260 63.100 -0.029 0.000 0.808 232 P CB 0.534 32.220 31.700 -0.023 0.000 0.779 233 E N -0.674 119.512 120.200 -0.024 0.000 2.274 233 E HA -0.092 4.271 4.350 0.022 0.000 0.194 233 E C 1.550 178.136 176.600 -0.025 0.000 0.996 233 E CA 1.066 57.453 56.400 -0.022 0.000 0.840 233 E CB -0.318 29.370 29.700 -0.019 0.000 0.772 233 E HN 0.354 nan 8.360 nan 0.000 0.491 234 K N -0.476 119.906 120.400 -0.031 0.000 2.367 234 K HA 0.216 4.549 4.320 0.022 0.000 0.198 234 K C 0.009 176.585 176.600 -0.039 0.000 1.132 234 K CA 0.072 56.338 56.287 -0.035 0.000 0.941 234 K CB 1.056 33.531 32.500 -0.042 0.000 1.052 234 K HN -0.129 nan 8.250 nan 0.000 0.507 235 V N 3.352 123.240 119.914 -0.044 0.000 2.406 235 V HA 0.060 4.193 4.120 0.022 0.000 0.272 235 V C 1.101 177.169 176.094 -0.043 0.000 1.043 235 V CA 0.021 62.291 62.300 -0.050 0.000 0.915 235 V CB 1.338 33.127 31.823 -0.057 0.000 0.988 235 V HN 0.274 nan 8.190 nan 0.000 0.466 236 Q N 2.805 122.579 119.800 -0.045 0.000 2.165 236 Q HA 0.077 4.430 4.340 0.022 0.000 0.197 236 Q C 0.180 176.156 176.000 -0.041 0.000 0.952 236 Q CA 0.985 56.766 55.803 -0.036 0.000 0.848 236 Q CB 0.784 29.503 28.738 -0.032 0.000 0.931 236 Q HN 0.780 nan 8.270 nan 0.000 0.470 237 T N 0.577 115.090 114.554 -0.067 0.000 2.923 237 T HA 0.429 4.792 4.350 0.022 0.000 0.311 237 T C -1.679 172.949 174.700 -0.121 0.000 1.183 237 T CA -0.589 61.462 62.100 -0.082 0.000 1.020 237 T CB 1.824 70.628 68.868 -0.107 0.000 1.165 237 T HN 0.111 nan 8.240 nan 0.000 0.482 238 L N 2.835 124.007 121.223 -0.085 0.000 2.305 238 L HA 0.660 5.013 4.340 0.022 0.000 0.284 238 L C -0.276 176.441 176.870 -0.256 0.000 1.013 238 L CA -0.376 54.402 54.840 -0.103 0.000 0.819 238 L CB 1.135 43.241 42.059 0.079 0.000 1.227 238 L HN 0.749 nan 8.230 nan 0.000 0.417 239 E N 4.341 124.311 120.200 -0.385 0.000 2.158 239 E HA 0.755 5.118 4.350 0.022 0.000 0.271 239 E C -1.379 175.000 176.600 -0.368 0.000 0.911 239 E CA -0.765 55.377 56.400 -0.431 0.000 0.767 239 E CB 1.550 31.057 29.700 -0.323 0.000 1.120 239 E HN 0.808 nan 8.360 nan 0.000 0.405 240 A N 4.501 127.130 122.820 -0.319 0.000 2.312 240 A HA 0.554 4.887 4.320 0.022 0.000 0.326 240 A C -1.471 176.148 177.584 0.057 0.000 1.172 240 A CA -0.666 51.291 52.037 -0.133 0.000 0.821 240 A CB 0.580 19.619 19.000 0.066 0.000 1.166 240 A HN 0.633 nan 8.150 nan 0.000 0.493 241 W N 2.129 123.360 121.300 -0.114 0.000 2.411 241 W HA 0.492 5.173 4.660 0.034 0.000 0.317 241 W C -0.946 175.481 176.519 -0.154 0.000 1.030 241 W CA -1.126 56.114 57.345 -0.176 0.000 1.239 241 W CB 1.359 30.659 29.460 -0.267 0.000 1.304 241 W HN 0.345 nan 8.180 nan 0.000 0.437 242 V N 6.489 126.445 119.914 0.069 0.000 2.348 242 V HA 0.229 4.363 4.120 0.022 0.000 0.270 242 V C 0.331 176.434 176.094 0.015 0.000 1.037 242 V CA -0.637 61.677 62.300 0.024 0.000 0.872 242 V CB 0.639 32.467 31.823 0.007 0.000 1.002 242 V HN 0.147 nan 8.190 nan 0.000 0.464 243 I N 5.233 125.802 120.570 -0.001 0.000 2.322 243 I HA 0.276 4.459 4.170 0.022 0.000 0.292 243 I C 0.934 177.078 176.117 0.045 0.000 1.060 243 I CA -0.113 61.184 61.300 -0.004 0.000 1.309 243 I CB -0.292 37.691 38.000 -0.029 0.000 1.415 243 I HN 0.601 nan 8.210 nan 0.000 0.492 244 H N 4.046 123.042 119.070 -0.123 0.000 2.771 244 H HA 0.200 4.768 4.556 0.021 0.000 0.364 244 H C 0.899 176.208 175.328 -0.031 0.000 1.133 244 H CA 0.131 56.138 56.048 -0.068 0.000 1.423 244 H CB 1.441 31.172 29.762 -0.052 0.000 1.425 244 H HN 0.772 nan 8.280 nan 0.000 0.606 245 G N 1.456 110.312 108.800 0.093 0.000 2.534 245 G HA2 0.173 4.146 3.960 0.022 0.000 0.220 245 G HA3 0.173 4.146 3.960 0.022 0.000 0.220 245 G C 0.780 175.721 174.900 0.070 0.000 1.699 245 G CA 0.287 45.419 45.100 0.052 0.000 0.769 245 G HN 0.756 nan 8.290 nan 0.000 0.632 246 G N 0.160 108.996 108.800 0.060 0.000 2.855 246 G HA2 0.273 4.246 3.960 0.022 0.000 0.248 246 G HA3 0.273 4.246 3.960 0.022 0.000 0.248 246 G C 0.005 174.956 174.900 0.085 0.000 1.243 246 G CA -0.400 44.737 45.100 0.062 0.000 0.881 246 G HN 0.438 nan 8.290 nan 0.000 0.598 247 R N 0.781 121.319 120.500 0.064 0.000 2.537 247 R HA 0.158 4.511 4.340 0.022 0.000 0.280 247 R C 0.970 177.310 176.300 0.066 0.000 1.058 247 R CA 0.490 56.624 56.100 0.056 0.000 1.057 247 R CB 0.375 30.697 30.300 0.036 0.000 0.973 247 R HN 0.902 nan 8.270 nan 0.000 0.438 248 E N 0.870 121.101 120.200 0.052 0.000 3.365 248 E HA -0.340 4.023 4.350 0.022 0.000 0.433 248 E C -0.000 176.620 176.600 0.033 0.000 1.581 248 E CA 2.184 58.599 56.400 0.025 0.000 1.316 248 E CB -0.654 29.050 29.700 0.006 0.000 1.452 248 E HN 0.887 nan 8.360 nan 0.000 0.452 249 D N 1.674 122.084 120.400 0.017 0.000 2.941 249 D HA 0.135 4.788 4.640 0.022 0.000 0.236 249 D C -0.285 176.062 176.300 0.077 0.000 1.147 249 D CA 0.331 54.333 54.000 0.004 0.000 0.975 249 D CB 0.047 40.838 40.800 -0.014 0.000 1.162 249 D HN 0.180 nan 8.370 nan 0.000 0.444 250 S N 0.063 115.873 115.700 0.184 0.000 2.596 250 S HA 0.258 4.741 4.470 0.022 0.000 0.260 250 S C 0.552 175.338 174.600 0.310 0.000 1.336 250 S CA -0.656 57.721 58.200 0.294 0.000 0.993 250 S CB 0.528 64.072 63.200 0.573 0.000 0.923 250 S HN 0.249 nan 8.310 nan 0.000 0.567 251 R N 1.458 122.104 120.500 0.243 0.000 2.801 251 R HA 0.173 4.526 4.340 0.022 0.000 0.273 251 R C -0.203 176.286 176.300 0.316 0.000 1.080 251 R CA -0.214 56.006 56.100 0.201 0.000 1.197 251 R CB 0.144 30.505 30.300 0.102 0.000 1.109 251 R HN 0.510 nan 8.270 nan 0.000 0.535 252 D N 1.286 121.824 120.400 0.230 0.000 2.402 252 D HA 0.008 4.661 4.640 0.022 0.000 0.235 252 D C 0.427 176.801 176.300 0.123 0.000 1.226 252 D CA 0.190 54.319 54.000 0.214 0.000 0.918 252 D CB 0.256 41.154 40.800 0.164 0.000 1.043 252 D HN 0.414 nan 8.370 nan 0.000 0.506 253 L N 2.663 123.938 121.223 0.086 0.000 2.552 253 L HA -0.049 4.304 4.340 0.022 0.000 0.227 253 L C 1.900 178.790 176.870 0.033 0.000 1.146 253 L CA 0.001 54.835 54.840 -0.011 0.000 0.858 253 L CB -0.059 41.877 42.059 -0.205 0.000 0.969 253 L HN 0.512 nan 8.230 nan 0.000 0.451 254 c N -0.107 118.534 118.600 0.068 0.000 2.472 254 c HA -0.056 4.527 4.570 0.022 0.000 0.278 254 c C 2.222 176.376 174.090 0.107 0.000 1.447 254 c CA 0.243 56.633 56.329 0.102 0.000 1.773 254 c CB -0.615 41.954 42.510 0.098 0.000 1.793 254 c HN 0.539 nan 8.230 nan 0.000 0.544 255 Q N 0.310 120.158 119.800 0.080 0.000 2.282 255 Q HA 0.143 4.496 4.340 0.022 0.000 0.206 255 Q C 0.033 176.063 176.000 0.051 0.000 0.878 255 Q CA 0.116 55.959 55.803 0.067 0.000 0.944 255 Q CB -0.334 28.440 28.738 0.061 0.000 1.100 255 Q HN 0.682 nan 8.270 nan 0.000 0.509 256 D N 1.573 122.003 120.400 0.049 0.000 2.488 256 D HA -0.036 4.617 4.640 0.022 0.000 0.238 256 D C -1.496 174.827 176.300 0.039 0.000 1.138 256 D CA -1.122 52.901 54.000 0.039 0.000 0.873 256 D CB 1.279 42.102 40.800 0.037 0.000 1.183 256 D HN -0.120 nan 8.370 nan 0.000 0.458 257 P HA -0.253 nan 4.420 nan 0.000 0.216 257 P C 1.289 178.615 177.300 0.045 0.000 1.167 257 P CA 2.398 65.516 63.100 0.030 0.000 0.914 257 P CB -0.190 31.526 31.700 0.027 0.000 0.793 258 T N -3.282 111.317 114.554 0.074 0.000 2.849 258 T HA -0.138 4.225 4.350 0.022 0.000 0.270 258 T C 1.737 176.536 174.700 0.166 0.000 1.066 258 T CA 1.064 63.254 62.100 0.151 0.000 1.130 258 T CB -0.990 67.978 68.868 0.166 0.000 0.864 258 T HN -0.109 nan 8.240 nan 0.000 0.481 259 I N 1.085 121.705 120.570 0.084 0.000 2.286 259 I HA 0.005 4.188 4.170 0.022 0.000 0.245 259 I C 2.543 178.571 176.117 -0.149 0.000 1.104 259 I CA 1.013 62.319 61.300 0.010 0.000 1.397 259 I CB -0.855 37.204 38.000 0.098 0.000 1.072 259 I HN 0.223 nan 8.210 nan 0.000 0.417 260 K N 0.832 121.190 120.400 -0.071 0.000 2.152 260 K HA -0.231 4.102 4.320 0.022 0.000 0.206 260 K C 1.942 178.443 176.600 -0.165 0.000 1.048 260 K CA 1.282 57.499 56.287 -0.116 0.000 0.933 260 K CB -0.267 32.209 32.500 -0.040 0.000 0.721 260 K HN 0.357 nan 8.250 nan 0.000 0.447 261 E N 1.090 121.235 120.200 -0.091 0.000 2.072 261 E HA -0.136 4.227 4.350 0.022 0.000 0.190 261 E C 1.914 178.386 176.600 -0.214 0.000 0.982 261 E CA 0.536 56.901 56.400 -0.058 0.000 0.803 261 E CB -0.233 29.524 29.700 0.095 0.000 0.755 261 E HN 0.089 nan 8.360 nan 0.000 0.453 262 L N 1.539 122.506 121.223 -0.428 0.000 2.013 262 L HA -0.204 4.149 4.340 0.022 0.000 0.212 262 L C 2.242 178.648 176.870 -0.772 0.000 1.073 262 L CA 2.566 56.870 54.840 -0.893 0.000 0.753 262 L CB -0.871 40.480 42.059 -1.180 0.000 0.890 262 L HN 0.360 nan 8.230 nan 0.000 0.432 263 E N -1.091 118.554 120.200 -0.924 0.000 2.085 263 E HA -0.264 4.099 4.350 0.022 0.000 0.194 263 E C 2.219 178.578 176.600 -0.401 0.000 0.994 263 E CA 1.547 57.389 56.400 -0.929 0.000 0.801 263 E CB -0.236 29.045 29.700 -0.698 0.000 0.743 263 E HN 0.659 nan 8.360 nan 0.000 0.453 264 S N -0.280 115.242 115.700 -0.296 0.000 2.414 264 S HA -0.056 4.427 4.470 0.022 0.000 0.227 264 S C 2.015 176.531 174.600 -0.140 0.000 1.022 264 S CA 0.641 58.743 58.200 -0.163 0.000 0.958 264 S CB -0.307 62.827 63.200 -0.110 0.000 0.797 264 S HN 0.360 nan 8.310 nan 0.000 0.493 265 I N 2.117 122.582 120.570 -0.176 0.000 2.202 265 I HA -0.111 4.072 4.170 0.022 0.000 0.242 265 I C 2.504 178.531 176.117 -0.150 0.000 1.091 265 I CA 1.644 62.868 61.300 -0.126 0.000 1.368 265 I CB -0.450 37.477 38.000 -0.123 0.000 1.058 265 I HN 0.467 nan 8.210 nan 0.000 0.410 266 I N -1.568 118.873 120.570 -0.216 0.000 2.493 266 I HA -0.155 4.028 4.170 0.022 0.000 0.254 266 I C 2.383 178.444 176.117 -0.093 0.000 1.160 266 I CA 1.306 62.510 61.300 -0.159 0.000 1.445 266 I CB -0.370 37.545 38.000 -0.140 0.000 1.086 266 I HN -0.005 nan 8.210 nan 0.000 0.433 267 S N 1.432 117.080 115.700 -0.088 0.000 2.368 267 S HA -0.100 4.383 4.470 0.022 0.000 0.225 267 S C 1.726 176.302 174.600 -0.040 0.000 1.030 267 S CA 1.378 59.550 58.200 -0.047 0.000 0.999 267 S CB -0.346 62.828 63.200 -0.044 0.000 0.844 267 S HN 0.511 nan 8.310 nan 0.000 0.459 268 K N 0.736 121.108 120.400 -0.047 0.000 2.569 268 K HA 0.163 4.496 4.320 0.022 0.000 0.193 268 K C 1.156 177.740 176.600 -0.025 0.000 1.026 268 K CA 0.149 56.418 56.287 -0.030 0.000 1.093 268 K CB 0.114 32.599 32.500 -0.025 0.000 0.849 268 K HN 0.178 nan 8.250 nan 0.000 0.509 269 R N 0.428 120.906 120.500 -0.037 0.000 2.468 269 R HA 0.117 4.470 4.340 0.022 0.000 0.280 269 R C -0.283 176.000 176.300 -0.030 0.000 0.963 269 R CA -0.119 55.961 56.100 -0.034 0.000 1.083 269 R CB 0.321 30.589 30.300 -0.053 0.000 1.200 269 R HN 0.128 nan 8.270 nan 0.000 0.541 270 N N 0.695 119.380 118.700 -0.025 0.000 2.776 270 N HA -0.165 4.589 4.740 0.022 0.000 0.249 270 N C -0.962 174.537 175.510 -0.018 0.000 1.111 270 N CA 1.022 54.061 53.050 -0.019 0.000 0.711 270 N CB -1.193 37.285 38.487 -0.016 0.000 1.065 270 N HN 0.282 nan 8.380 nan 0.000 0.556 271 I N 0.906 121.464 120.570 -0.020 0.000 2.465 271 I HA 0.176 4.359 4.170 0.022 0.000 0.291 271 I C 0.787 176.911 176.117 0.012 0.000 1.014 271 I CA -0.636 60.656 61.300 -0.014 0.000 1.093 271 I CB 1.778 39.762 38.000 -0.027 0.000 1.267 271 I HN -0.084 nan 8.210 nan 0.000 0.431 272 Q N 3.773 123.582 119.800 0.016 0.000 2.492 272 Q HA 0.326 4.679 4.340 0.022 0.000 0.238 272 Q C -1.186 174.878 176.000 0.106 0.000 1.045 272 Q CA 0.123 55.953 55.803 0.044 0.000 0.934 272 Q CB 1.214 29.961 28.738 0.015 0.000 1.276 272 Q HN 0.446 nan 8.270 nan 0.000 0.521 273 F N 0.085 120.004 119.950 -0.051 0.000 2.551 273 F HA 0.532 5.069 4.527 0.016 0.000 0.316 273 F C -0.704 175.076 175.800 -0.033 0.000 1.089 273 F CA -0.419 57.548 58.000 -0.056 0.000 0.915 273 F CB 2.059 41.020 39.000 -0.065 0.000 1.186 273 F HN 0.436 nan 8.300 nan 0.000 0.456 274 S N 4.347 119.545 115.700 -0.837 0.000 2.569 274 S HA 0.811 5.294 4.470 0.022 0.000 0.280 274 S C -1.729 172.342 174.600 -0.881 0.000 1.111 274 S CA -0.455 57.394 58.200 -0.585 0.000 0.887 274 S CB 1.376 64.408 63.200 -0.280 0.000 1.095 274 S HN 1.023 nan 8.310 nan 0.000 0.476 275 c N 3.568 121.921 118.600 -0.412 0.000 3.082 275 c HA 0.774 5.357 4.570 0.022 0.000 0.324 275 c C -1.940 172.126 174.090 -0.040 0.000 1.210 275 c CA -0.501 55.683 56.329 -0.241 0.000 1.366 275 c CB 1.098 43.546 42.510 -0.104 0.000 1.756 275 c HN 0.964 nan 8.230 nan 0.000 0.485 276 K N 3.848 124.270 120.400 0.036 0.000 2.426 276 K HA 0.418 4.751 4.320 0.022 0.000 0.251 276 K C -1.084 175.466 176.600 -0.084 0.000 0.941 276 K CA -0.615 55.659 56.287 -0.021 0.000 0.808 276 K CB 1.836 34.290 32.500 -0.076 0.000 1.265 276 K HN 0.689 nan 8.250 nan 0.000 0.432 277 N N 2.262 120.858 118.700 -0.173 0.000 2.472 277 N HA 0.266 5.019 4.740 0.022 0.000 0.277 277 N C -0.432 174.782 175.510 -0.493 0.000 1.081 277 N CA -0.079 52.748 53.050 -0.372 0.000 0.973 277 N CB 1.086 39.071 38.487 -0.835 0.000 1.105 277 N HN 0.396 nan 8.380 nan 0.000 0.470 278 I N 3.770 124.072 120.570 -0.447 0.000 2.310 278 I HA 0.089 4.272 4.170 0.022 0.000 0.287 278 I C 0.545 176.381 176.117 -0.467 0.000 1.073 278 I CA -0.479 60.541 61.300 -0.466 0.000 1.216 278 I CB 0.180 37.844 38.000 -0.559 0.000 1.415 278 I HN 0.510 nan 8.210 nan 0.000 0.480 279 Y N 4.240 124.292 120.300 -0.414 0.000 2.181 279 Y HA -0.041 4.524 4.550 0.025 0.000 0.288 279 Y C 1.188 176.967 175.900 -0.202 0.000 1.146 279 Y CA 1.139 58.940 58.100 -0.498 0.000 1.164 279 Y CB -0.012 38.218 38.460 -0.383 0.000 0.982 279 Y HN 0.369 nan 8.280 nan 0.000 0.515 280 R N -0.048 120.472 120.500 0.033 0.000 2.407 280 R HA 0.207 4.560 4.340 0.022 0.000 0.298 280 R C -2.313 174.021 176.300 0.057 0.000 1.166 280 R CA -1.584 54.544 56.100 0.045 0.000 1.006 280 R CB 1.059 31.387 30.300 0.048 0.000 1.145 280 R HN -0.026 nan 8.270 nan 0.000 0.538 281 P HA -0.178 nan 4.420 nan 0.000 0.220 281 P C 0.431 177.819 177.300 0.147 0.000 1.148 281 P CA 1.052 64.210 63.100 0.096 0.000 0.803 281 P CB 0.295 32.030 31.700 0.058 0.000 0.782 282 D N 1.005 121.458 120.400 0.089 0.000 2.087 282 D HA -0.229 4.424 4.640 0.022 0.000 0.192 282 D C 1.790 178.128 176.300 0.064 0.000 0.993 282 D CA 1.609 55.649 54.000 0.067 0.000 0.828 282 D CB -0.950 39.875 40.800 0.042 0.000 0.968 282 D HN 0.214 nan 8.370 nan 0.000 0.448 283 K N -0.440 119.998 120.400 0.064 0.000 2.217 283 K HA -0.096 4.237 4.320 0.022 0.000 0.202 283 K C 2.098 178.730 176.600 0.054 0.000 1.051 283 K CA 0.324 56.637 56.287 0.043 0.000 0.952 283 K CB -0.431 32.088 32.500 0.032 0.000 0.736 283 K HN 0.089 nan 8.250 nan 0.000 0.453 284 F N 1.413 121.333 119.950 -0.051 0.000 2.075 284 F HA -0.140 4.398 4.527 0.018 0.000 0.297 284 F C 1.579 177.356 175.800 -0.039 0.000 1.113 284 F CA 1.488 59.437 58.000 -0.084 0.000 1.218 284 F CB -0.360 38.558 39.000 -0.138 0.000 0.984 284 F HN -0.036 nan 8.300 nan 0.000 0.472 285 L N -0.047 121.123 121.223 -0.089 0.000 2.042 285 L HA -0.250 4.103 4.340 0.022 0.000 0.210 285 L C 2.549 179.330 176.870 -0.147 0.000 1.076 285 L CA 1.783 56.537 54.840 -0.144 0.000 0.749 285 L CB -0.689 41.389 42.059 0.031 0.000 0.893 285 L HN 0.286 nan 8.230 nan 0.000 0.432 286 Q N -0.571 119.178 119.800 -0.084 0.000 2.079 286 Q HA -0.188 4.165 4.340 0.022 0.000 0.200 286 Q C 2.305 178.246 176.000 -0.099 0.000 0.974 286 Q CA 2.010 57.772 55.803 -0.068 0.000 0.840 286 Q CB -0.441 28.278 28.738 -0.032 0.000 0.898 286 Q HN 0.494 nan 8.270 nan 0.000 0.430 287 c N -1.197 117.323 118.600 -0.133 0.000 2.425 287 c HA -0.048 4.535 4.570 0.022 0.000 0.277 287 c C 2.567 176.550 174.090 -0.178 0.000 1.280 287 c CA 0.674 56.921 56.329 -0.137 0.000 1.744 287 c CB -0.941 41.495 42.510 -0.123 0.000 1.989 287 c HN 0.387 nan 8.230 nan 0.000 0.491 288 V N 1.218 120.956 119.914 -0.293 0.000 2.255 288 V HA -0.264 3.869 4.120 0.022 0.000 0.247 288 V C 2.430 178.446 176.094 -0.129 0.000 1.051 288 V CA 2.005 64.164 62.300 -0.236 0.000 1.018 288 V CB -0.624 31.030 31.823 -0.282 0.000 0.641 288 V HN 0.581 nan 8.190 nan 0.000 0.445 289 K N 0.255 120.587 120.400 -0.114 0.000 2.026 289 K HA -0.080 4.253 4.320 0.022 0.000 0.208 289 K C 0.729 177.291 176.600 -0.063 0.000 1.048 289 K CA 1.486 57.726 56.287 -0.077 0.000 0.929 289 K CB -0.166 32.297 32.500 -0.061 0.000 0.713 289 K HN 0.531 nan 8.250 nan 0.000 0.439 290 N N 1.150 119.812 118.700 -0.064 0.000 2.844 290 N HA 0.116 4.869 4.740 0.022 0.000 0.268 290 N C -2.443 173.037 175.510 -0.050 0.000 1.574 290 N CA -0.908 52.113 53.050 -0.048 0.000 0.838 290 N CB 1.440 39.904 38.487 -0.039 0.000 1.177 290 N HN 0.041 nan 8.380 nan 0.000 0.495 291 P HA -0.049 nan 4.420 nan 0.000 0.252 291 P C 0.125 177.405 177.300 -0.033 0.000 1.265 291 P CA 0.519 63.590 63.100 -0.049 0.000 0.775 291 P CB 0.309 31.983 31.700 -0.043 0.000 1.128 292 E N 0.736 120.918 120.200 -0.030 0.000 2.527 292 E HA -0.112 4.252 4.350 0.022 0.000 0.204 292 E C -0.023 176.566 176.600 -0.019 0.000 1.132 292 E CA 0.391 56.777 56.400 -0.023 0.000 0.905 292 E CB -1.033 28.654 29.700 -0.022 0.000 0.875 292 E HN 0.232 nan 8.360 nan 0.000 0.548 293 D N -0.912 119.476 120.400 -0.020 0.000 3.017 293 D HA -0.167 4.486 4.640 0.022 0.000 0.220 293 D C 1.134 177.423 176.300 -0.017 0.000 1.141 293 D CA 1.089 55.079 54.000 -0.017 0.000 0.848 293 D CB -1.828 38.964 40.800 -0.013 0.000 1.102 293 D HN 0.340 nan 8.370 nan 0.000 0.427 294 S N -0.682 115.006 115.700 -0.020 0.000 2.353 294 S HA -0.154 4.329 4.470 0.022 0.000 0.222 294 S C 1.145 175.734 174.600 -0.017 0.000 1.035 294 S CA 1.413 59.602 58.200 -0.019 0.000 1.025 294 S CB 0.011 63.199 63.200 -0.021 0.000 0.902 294 S HN 0.895 nan 8.310 nan 0.000 0.440 295 S N -1.035 114.654 115.700 -0.018 0.000 2.631 295 S HA 0.431 4.914 4.470 0.022 0.000 0.159 295 S C -0.341 174.248 174.600 -0.017 0.000 0.896 295 S CA -0.875 57.315 58.200 -0.017 0.000 1.022 295 S CB -0.817 62.372 63.200 -0.018 0.000 1.722 295 S HN 0.513 nan 8.310 nan 0.000 0.520 296 c N 0.000 118.588 118.600 -0.019 0.000 2.653 296 c HA 0.000 4.583 4.570 0.022 0.000 0.325 296 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 296 c CB 0.000 42.489 42.510 -0.035 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568