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 1gzf_1_D DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGT 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.556 175.510 0.077 0.000 1.280 44 N CA 0.000 53.078 53.050 0.047 0.000 0.885 44 N CB 0.000 38.581 38.487 0.157 0.000 1.341 45 T N 1.231 115.745 114.554 -0.066 0.000 2.771 45 T HA 0.469 4.819 4.350 0.001 0.000 0.281 45 T C -0.627 173.983 174.700 -0.149 0.000 0.982 45 T CA -0.083 62.006 62.100 -0.017 0.000 0.978 45 T CB 0.930 69.774 68.868 -0.041 0.000 0.930 45 T HN 0.090 nan 8.240 nan 0.000 0.447 46 Y N 2.058 122.337 120.300 -0.036 0.000 2.328 46 Y HA 0.371 4.921 4.550 0.001 0.000 0.333 46 Y C 0.607 176.457 175.900 -0.084 0.000 0.958 46 Y CA -1.125 56.950 58.100 -0.043 0.000 1.167 46 Y CB 1.277 39.717 38.460 -0.032 0.000 1.151 46 Y HN 0.588 nan 8.280 nan 0.000 0.470 47 Q N 2.822 122.597 119.800 -0.042 0.000 2.315 47 Q HA 0.019 4.359 4.340 0.001 0.000 0.289 47 Q C -0.563 175.332 176.000 -0.175 0.000 1.044 47 Q CA 0.280 55.964 55.803 -0.199 0.000 0.920 47 Q CB 0.591 29.076 28.738 -0.423 0.000 1.214 47 Q HN 0.724 nan 8.270 nan 0.000 0.392 48 E N 4.344 124.435 120.200 -0.183 0.000 2.186 48 E HA 0.212 4.563 4.350 0.001 0.000 0.255 48 E C -1.300 175.237 176.600 -0.106 0.000 0.881 48 E CA -0.671 55.729 56.400 0.001 0.000 0.752 48 E CB 0.576 30.338 29.700 0.103 0.000 1.176 48 E HN 0.510 nan 8.360 nan 0.000 0.421 49 F N 2.030 121.992 119.950 0.020 0.000 2.538 49 F HA 0.060 4.587 4.527 0.001 0.000 0.371 49 F C 1.762 177.565 175.800 0.004 0.000 1.087 49 F CA 0.316 58.307 58.000 -0.014 0.000 1.250 49 F CB 1.166 40.147 39.000 -0.032 0.000 1.110 49 F HN 0.423 nan 8.300 nan 0.000 0.570 50 T N -1.444 113.177 114.554 0.111 0.000 3.044 50 T HA 0.193 4.543 4.350 0.001 0.000 0.260 50 T C -0.140 174.592 174.700 0.054 0.000 1.019 50 T CA -0.419 61.714 62.100 0.055 0.000 0.921 50 T CB -0.532 68.345 68.868 0.015 0.000 1.053 50 T HN 0.591 nan 8.240 nan 0.000 0.533 51 N N 0.668 119.427 118.700 0.099 0.000 2.371 51 N HA 0.286 5.026 4.740 0.001 0.000 0.280 51 N C 0.387 175.950 175.510 0.088 0.000 1.084 51 N CA -0.772 52.320 53.050 0.070 0.000 0.892 51 N CB 1.465 39.987 38.487 0.057 0.000 1.653 51 N HN -0.002 nan 8.380 nan 0.000 0.480 52 I N 0.321 120.920 120.570 0.049 0.000 2.194 52 I HA -0.304 3.866 4.170 0.001 0.000 0.246 52 I C 1.386 177.535 176.117 0.053 0.000 1.093 52 I CA 1.440 62.765 61.300 0.042 0.000 1.355 52 I CB -0.261 37.750 38.000 0.019 0.000 1.046 52 I HN 0.492 nan 8.210 nan 0.000 0.413 53 D N 0.512 120.944 120.400 0.054 0.000 2.097 53 D HA -0.237 4.403 4.640 0.001 0.000 0.195 53 D C 2.130 178.478 176.300 0.080 0.000 0.989 53 D CA 1.426 55.459 54.000 0.055 0.000 0.827 53 D CB -0.339 40.489 40.800 0.045 0.000 0.966 53 D HN 0.525 nan 8.370 nan 0.000 0.456 54 Q N 0.698 120.570 119.800 0.120 0.000 2.050 54 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 54 Q C 2.078 178.215 176.000 0.229 0.000 0.980 54 Q CA 1.659 57.583 55.803 0.201 0.000 0.840 54 Q CB -0.049 28.837 28.738 0.245 0.000 0.898 54 Q HN 0.172 nan 8.270 nan 0.000 0.424 55 A N 0.973 123.867 122.820 0.123 0.000 1.902 55 A HA -0.195 4.125 4.320 0.001 0.000 0.217 55 A C 2.038 179.522 177.584 -0.168 0.000 1.181 55 A CA 1.627 53.483 52.037 -0.301 0.000 0.623 55 A CB -0.508 18.366 19.000 -0.211 0.000 0.818 55 A HN 0.389 nan 8.150 nan 0.000 0.443 56 K N -0.411 119.980 120.400 -0.015 0.000 2.057 56 K HA -0.077 4.243 4.320 0.001 0.000 0.207 56 K C 2.197 178.755 176.600 -0.070 0.000 1.049 56 K CA 1.127 57.423 56.287 0.016 0.000 0.931 56 K CB -0.300 32.238 32.500 0.064 0.000 0.714 56 K HN 0.394 nan 8.250 nan 0.000 0.440 57 A N 0.461 123.278 122.820 -0.005 0.000 1.877 57 A HA -0.209 4.111 4.320 0.001 0.000 0.216 57 A C 1.927 179.495 177.584 -0.028 0.000 1.186 57 A CA 1.549 53.587 52.037 0.002 0.000 0.620 57 A CB -1.148 17.892 19.000 0.066 0.000 0.822 57 A HN 0.692 nan 8.150 nan 0.000 0.443 58 W N 0.688 121.886 121.300 -0.170 0.000 2.335 58 W HA -0.121 4.539 4.660 0.001 0.000 0.311 58 W C 2.266 178.555 176.519 -0.384 0.000 1.213 58 W CA 2.405 59.645 57.345 -0.174 0.000 1.274 58 W CB -0.613 28.781 29.460 -0.109 0.000 1.148 58 W HN 0.272 nan 8.180 nan 0.000 0.498 59 G N -0.088 108.393 108.800 -0.531 0.000 2.446 59 G HA2 -0.370 3.590 3.960 0.001 0.000 0.217 59 G HA3 -0.370 3.590 3.960 0.001 0.000 0.217 59 G C 1.281 175.551 174.900 -1.051 0.000 1.168 59 G CA 1.358 45.575 45.100 -1.471 0.000 0.771 59 G HN 0.464 nan 8.290 nan 0.000 0.551 60 N N 0.732 119.075 118.700 -0.595 0.000 2.149 60 N HA -0.058 4.682 4.740 0.001 0.000 0.188 60 N C 2.528 177.899 175.510 -0.232 0.000 1.019 60 N CA 0.830 53.748 53.050 -0.221 0.000 0.857 60 N CB -0.150 38.278 38.487 -0.100 0.000 0.997 60 N HN 0.365 nan 8.380 nan 0.000 0.426 61 A N 0.902 123.535 122.820 -0.312 0.000 1.930 61 A HA -0.155 4.165 4.320 0.001 0.000 0.217 61 A C 2.111 179.446 177.584 -0.414 0.000 1.175 61 A CA 1.116 52.973 52.037 -0.300 0.000 0.627 61 A CB -0.193 18.644 19.000 -0.272 0.000 0.815 61 A HN 0.180 nan 8.150 nan 0.000 0.443 62 Q N -1.422 118.015 119.800 -0.605 0.000 2.046 62 Q HA -0.161 4.179 4.340 0.001 0.000 0.200 62 Q C 1.959 177.435 176.000 -0.874 0.000 0.975 62 Q CA 1.750 57.166 55.803 -0.646 0.000 0.836 62 Q CB -0.897 27.400 28.738 -0.736 0.000 0.896 62 Q HN 0.817 nan 8.270 nan 0.000 0.428 63 Y N 2.538 122.256 120.300 -0.971 0.000 2.151 63 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 63 Y C 1.757 177.220 175.900 -0.728 0.000 1.166 63 Y CA 1.655 59.050 58.100 -1.174 0.000 1.163 63 Y CB -0.032 38.187 38.460 -0.402 0.000 0.974 63 Y HN -0.040 nan 8.280 nan 0.000 0.511 64 K N 0.787 120.856 120.400 -0.552 0.000 2.218 64 K HA -0.184 4.137 4.320 0.001 0.000 0.205 64 K C 1.740 178.108 176.600 -0.387 0.000 1.046 64 K CA 1.788 57.816 56.287 -0.432 0.000 0.933 64 K CB -0.387 31.979 32.500 -0.223 0.000 0.728 64 K HN 0.490 nan 8.250 nan 0.000 0.454 65 K N -0.440 119.738 120.400 -0.371 0.000 2.366 65 K HA -0.021 4.299 4.320 0.001 0.000 0.198 65 K C 1.913 178.495 176.600 -0.031 0.000 1.044 65 K CA 0.431 56.615 56.287 -0.171 0.000 0.973 65 K CB -0.114 32.323 32.500 -0.106 0.000 0.767 65 K HN 0.013 nan 8.250 nan 0.000 0.475 66 Y N 1.087 121.235 120.300 -0.254 0.000 2.070 66 Y HA -0.094 4.456 4.550 0.000 0.000 0.280 66 Y C 1.890 177.674 175.900 -0.193 0.000 1.148 66 Y CA 1.033 59.003 58.100 -0.217 0.000 1.125 66 Y CB -1.265 37.042 38.460 -0.255 0.000 0.975 66 Y HN 0.277 nan 8.280 nan 0.000 0.492 67 G N 0.714 109.466 108.800 -0.079 0.000 2.338 67 G HA2 -0.277 3.683 3.960 0.001 0.000 0.296 67 G HA3 -0.277 3.683 3.960 0.001 0.000 0.296 67 G C -0.061 174.818 174.900 -0.036 0.000 1.040 67 G CA 0.261 45.316 45.100 -0.075 0.000 1.004 67 G HN 0.278 nan 8.290 nan 0.000 0.509 68 L N 0.276 121.487 121.223 -0.020 0.000 2.472 68 L HA 0.494 4.835 4.340 0.001 0.000 0.260 68 L C 1.541 178.409 176.870 -0.002 0.000 1.209 68 L CA -0.016 54.818 54.840 -0.009 0.000 0.817 68 L CB 0.754 42.823 42.059 0.017 0.000 1.106 68 L HN 0.534 nan 8.230 nan 0.000 0.479 69 S N 0.154 115.850 115.700 -0.007 0.000 2.669 69 S HA 0.164 4.635 4.470 0.001 0.000 0.270 69 S C 0.770 175.376 174.600 0.010 0.000 1.225 69 S CA -0.616 57.584 58.200 -0.000 0.000 0.991 69 S CB 1.386 64.584 63.200 -0.004 0.000 0.987 69 S HN 0.693 nan 8.310 nan 0.000 0.552 70 K N 0.408 120.815 120.400 0.012 0.000 2.097 70 K HA -0.075 4.246 4.320 0.001 0.000 0.205 70 K C 2.073 178.683 176.600 0.015 0.000 1.050 70 K CA 1.457 57.754 56.287 0.017 0.000 0.938 70 K CB -0.533 31.976 32.500 0.015 0.000 0.718 70 K HN 0.627 nan 8.250 nan 0.000 0.442 71 S N 1.109 116.816 115.700 0.011 0.000 2.383 71 S HA -0.111 4.359 4.470 0.001 0.000 0.227 71 S C 1.533 176.137 174.600 0.005 0.000 1.026 71 S CA 1.261 59.468 58.200 0.011 0.000 0.981 71 S CB -0.127 63.080 63.200 0.011 0.000 0.818 71 S HN 0.404 nan 8.310 nan 0.000 0.472 72 E N 0.971 121.168 120.200 -0.005 0.000 2.152 72 E HA -0.058 4.292 4.350 0.001 0.000 0.192 72 E C 2.034 178.618 176.600 -0.026 0.000 0.983 72 E CA 0.706 57.090 56.400 -0.028 0.000 0.818 72 E CB -0.023 29.649 29.700 -0.046 0.000 0.758 72 E HN 0.423 nan 8.360 nan 0.000 0.467 73 K N 0.873 121.275 120.400 0.002 0.000 2.103 73 K HA -0.107 4.213 4.320 0.001 0.000 0.204 73 K C 1.981 178.592 176.600 0.019 0.000 1.052 73 K CA 0.938 57.236 56.287 0.019 0.000 0.945 73 K CB 0.039 32.567 32.500 0.047 0.000 0.722 73 K HN 0.098 nan 8.250 nan 0.000 0.443 74 E N 0.574 120.787 120.200 0.022 0.000 2.150 74 E HA -0.134 4.217 4.350 0.001 0.000 0.193 74 E C 1.954 178.577 176.600 0.038 0.000 0.985 74 E CA 0.766 57.187 56.400 0.034 0.000 0.814 74 E CB -0.007 29.713 29.700 0.033 0.000 0.752 74 E HN 0.297 nan 8.360 nan 0.000 0.466 75 A N 1.164 123.996 122.820 0.020 0.000 1.902 75 A HA -0.166 4.154 4.320 0.001 0.000 0.217 75 A C 2.144 179.740 177.584 0.020 0.000 1.181 75 A CA 1.036 53.084 52.037 0.018 0.000 0.623 75 A CB -0.489 18.505 19.000 -0.009 0.000 0.818 75 A HN 0.135 nan 8.150 nan 0.000 0.443 76 I N -0.609 119.955 120.570 -0.011 0.000 2.252 76 I HA -0.187 3.983 4.170 0.001 0.000 0.245 76 I C 2.339 178.510 176.117 0.090 0.000 1.102 76 I CA 0.866 62.163 61.300 -0.006 0.000 1.385 76 I CB -0.274 37.688 38.000 -0.063 0.000 1.064 76 I HN 0.143 nan 8.210 nan 0.000 0.414 77 V N -0.001 119.961 119.914 0.080 0.000 2.332 77 V HA -0.333 3.787 4.120 0.001 0.000 0.248 77 V C 2.626 178.819 176.094 0.165 0.000 1.055 77 V CA 2.329 64.708 62.300 0.132 0.000 1.038 77 V CB -0.543 31.348 31.823 0.113 0.000 0.651 77 V HN 0.462 nan 8.190 nan 0.000 0.450 78 S N -1.466 114.305 115.700 0.119 0.000 2.382 78 S HA -0.259 4.212 4.470 0.001 0.000 0.228 78 S C 1.968 176.616 174.600 0.080 0.000 1.027 78 S CA 1.933 60.185 58.200 0.087 0.000 0.991 78 S CB -0.447 62.798 63.200 0.075 0.000 0.823 78 S HN 0.679 nan 8.310 nan 0.000 0.469 79 Y N 2.571 122.869 120.300 -0.004 0.000 2.097 79 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 79 Y C 2.764 178.671 175.900 0.011 0.000 1.152 79 Y CA 2.496 60.585 58.100 -0.018 0.000 1.136 79 Y CB -1.199 37.206 38.460 -0.091 0.000 0.975 79 Y HN 0.470 nan 8.280 nan 0.000 0.498 80 T N -1.920 112.687 114.554 0.089 0.000 2.946 80 T HA -0.189 4.161 4.350 0.001 0.000 0.271 80 T C 1.539 176.207 174.700 -0.054 0.000 1.104 80 T CA 1.796 63.920 62.100 0.039 0.000 1.114 80 T CB -0.342 68.635 68.868 0.182 0.000 0.867 80 T HN 0.457 nan 8.240 nan 0.000 0.513 81 K N 0.515 120.860 120.400 -0.092 0.000 2.242 81 K HA 0.218 4.539 4.320 0.001 0.000 0.200 81 K C 0.937 177.423 176.600 -0.190 0.000 1.050 81 K CA 0.552 56.715 56.287 -0.208 0.000 0.981 81 K CB 0.528 32.882 32.500 -0.242 0.000 0.795 81 K HN 0.193 nan 8.250 nan 0.000 0.477 82 S N 0.524 116.116 115.700 -0.180 0.000 2.617 82 S HA 0.285 4.755 4.470 0.001 0.000 0.237 82 S C 0.568 175.037 174.600 -0.218 0.000 1.142 82 S CA -0.355 57.751 58.200 -0.156 0.000 1.167 82 S CB 1.181 64.332 63.200 -0.082 0.000 1.068 82 S HN 0.282 nan 8.310 nan 0.000 0.470 83 A N 1.466 124.040 122.820 -0.411 0.000 1.940 83 A HA -0.073 4.247 4.320 0.001 0.000 0.219 83 A C 2.191 179.693 177.584 -0.137 0.000 1.176 83 A CA 1.973 53.670 52.037 -0.566 0.000 0.631 83 A CB -0.664 17.892 19.000 -0.740 0.000 0.814 83 A HN 0.505 nan 8.150 nan 0.000 0.446 84 S N -0.639 115.009 115.700 -0.086 0.000 2.359 84 S HA -0.197 4.273 4.470 0.001 0.000 0.224 84 S C 1.992 176.606 174.600 0.022 0.000 1.035 84 S CA 1.417 59.614 58.200 -0.005 0.000 1.018 84 S CB -0.314 62.877 63.200 -0.014 0.000 0.876 84 S HN 0.768 nan 8.310 nan 0.000 0.448 85 E N 1.170 121.370 120.200 -0.001 0.000 2.007 85 E HA -0.161 4.189 4.350 0.001 0.000 0.194 85 E C 2.065 178.695 176.600 0.050 0.000 0.999 85 E CA 1.334 57.738 56.400 0.007 0.000 0.811 85 E CB -0.300 29.392 29.700 -0.014 0.000 0.762 85 E HN 0.486 nan 8.360 nan 0.000 0.450 86 I N 1.564 122.195 120.570 0.103 0.000 2.151 86 I HA -0.323 3.848 4.170 0.001 0.000 0.243 86 I C 2.304 178.597 176.117 0.293 0.000 1.080 86 I CA 1.217 62.654 61.300 0.228 0.000 1.339 86 I CB -0.566 37.639 38.000 0.341 0.000 1.039 86 I HN 0.171 nan 8.210 nan 0.000 0.409 87 N N 1.200 120.068 118.700 0.281 0.000 2.106 87 N HA -0.096 4.644 4.740 0.001 0.000 0.188 87 N C 1.967 177.599 175.510 0.202 0.000 1.029 87 N CA 1.639 54.858 53.050 0.283 0.000 0.848 87 N CB -0.799 37.858 38.487 0.282 0.000 1.007 87 N HN 0.424 nan 8.380 nan 0.000 0.423 88 G N 1.006 109.889 108.800 0.139 0.000 2.442 88 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 88 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 88 G C 1.762 176.712 174.900 0.082 0.000 1.141 88 G CA 0.985 46.146 45.100 0.100 0.000 0.763 88 G HN 0.268 nan 8.290 nan 0.000 0.554 89 K N 0.106 120.542 120.400 0.060 0.000 2.097 89 K HA 0.129 4.450 4.320 0.001 0.000 0.206 89 K C 2.437 179.151 176.600 0.191 0.000 1.049 89 K CA 0.767 57.034 56.287 -0.034 0.000 0.933 89 K CB -0.405 31.958 32.500 -0.229 0.000 0.717 89 K HN 0.354 nan 8.250 nan 0.000 0.442 90 L N -0.084 121.335 121.223 0.327 0.000 2.072 90 L HA -0.091 4.250 4.340 0.001 0.000 0.205 90 L C 2.406 179.386 176.870 0.184 0.000 1.079 90 L CA 1.136 56.190 54.840 0.356 0.000 0.752 90 L CB -0.265 41.963 42.059 0.281 0.000 0.906 90 L HN 0.123 nan 8.230 nan 0.000 0.436 91 R N -0.303 120.309 120.500 0.186 0.000 2.073 91 R HA -0.226 4.114 4.340 0.001 0.000 0.234 91 R C 2.252 178.565 176.300 0.022 0.000 1.134 91 R CA 1.644 57.842 56.100 0.164 0.000 0.952 91 R CB -0.491 29.928 30.300 0.198 0.000 0.850 91 R HN 0.436 nan 8.270 nan 0.000 0.433 92 Q N 1.045 120.873 119.800 0.046 0.000 2.077 92 Q HA -0.169 4.171 4.340 0.001 0.000 0.206 92 Q C 0.882 176.871 176.000 -0.018 0.000 0.989 92 Q CA 1.625 57.437 55.803 0.015 0.000 0.853 92 Q CB -0.030 28.717 28.738 0.015 0.000 0.907 92 Q HN 0.303 nan 8.270 nan 0.000 0.418 93 N N 0.545 119.259 118.700 0.023 0.000 2.313 93 N HA 0.014 4.754 4.740 0.001 0.000 0.207 93 N C -0.567 174.845 175.510 -0.162 0.000 1.141 93 N CA 0.176 53.238 53.050 0.021 0.000 0.830 93 N CB 0.487 39.129 38.487 0.258 0.000 1.008 93 N HN 0.134 nan 8.380 nan 0.000 0.481 94 K N 0.070 120.219 120.400 -0.418 0.000 3.078 94 K HA -0.236 4.084 4.320 0.001 0.000 0.261 94 K C 1.016 177.144 176.600 -0.787 0.000 0.947 94 K CA 0.799 56.428 56.287 -1.097 0.000 0.702 94 K CB -1.819 30.272 32.500 -0.681 0.000 1.318 94 K HN 0.510 nan 8.250 nan 0.000 0.473 95 G N -2.491 106.099 108.800 -0.349 0.000 2.179 95 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 95 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 95 G C 0.116 174.915 174.900 -0.167 0.000 0.977 95 G CA -0.051 45.010 45.100 -0.065 0.000 0.641 95 G HN 0.396 nan 8.290 nan 0.000 0.533 96 V N 2.603 122.412 119.914 -0.175 0.000 2.389 96 V HA 0.432 4.552 4.120 0.001 0.000 0.264 96 V C 1.477 177.347 176.094 -0.373 0.000 1.049 96 V CA 0.239 62.425 62.300 -0.191 0.000 0.932 96 V CB 0.981 32.751 31.823 -0.090 0.000 1.011 96 V HN 0.575 nan 8.190 nan 0.000 0.475 97 I N 1.143 121.365 120.570 -0.580 0.000 3.864 97 I HA 0.314 4.485 4.170 0.001 0.000 0.326 97 I C 1.323 177.245 176.117 -0.326 0.000 1.444 97 I CA 0.040 60.700 61.300 -1.066 0.000 1.195 97 I CB -0.402 37.025 38.000 -0.955 0.000 1.124 97 I HN 0.545 nan 8.210 nan 0.000 0.407 98 N N 2.579 121.216 118.700 -0.105 0.000 2.109 98 N HA -0.066 4.674 4.740 0.001 0.000 0.188 98 N C 2.000 177.576 175.510 0.110 0.000 1.034 98 N CA 2.041 55.095 53.050 0.006 0.000 0.846 98 N CB -0.229 38.261 38.487 0.004 0.000 1.010 98 N HN 0.434 nan 8.380 nan 0.000 0.425 99 G N -1.449 107.469 108.800 0.197 0.000 2.650 99 G HA2 -0.007 3.953 3.960 0.001 0.000 0.214 99 G HA3 -0.007 3.953 3.960 0.001 0.000 0.214 99 G C -0.036 175.023 174.900 0.264 0.000 1.136 99 G CA -0.300 44.917 45.100 0.195 0.000 0.789 99 G HN 0.139 nan 8.290 nan 0.000 0.536 100 F N 1.422 121.381 119.950 0.014 0.000 2.602 100 F HA 0.243 4.770 4.527 0.000 0.000 0.367 100 F C -1.469 174.346 175.800 0.024 0.000 1.126 100 F CA -2.401 55.614 58.000 0.024 0.000 1.321 100 F CB 0.113 39.135 39.000 0.035 0.000 1.094 100 F HN -0.082 nan 8.300 nan 0.000 0.594 101 P HA 0.034 nan 4.420 nan 0.000 0.269 101 P C 0.534 177.900 177.300 0.111 0.000 1.217 101 P CA 0.249 63.401 63.100 0.087 0.000 0.783 101 P CB 0.514 32.237 31.700 0.038 0.000 0.898 102 S N 0.876 116.622 115.700 0.076 0.000 2.374 102 S HA -0.210 4.260 4.470 0.001 0.000 0.227 102 S C 1.712 176.356 174.600 0.073 0.000 1.037 102 S CA 1.449 59.690 58.200 0.069 0.000 1.024 102 S CB -0.757 62.472 63.200 0.047 0.000 0.861 102 S HN 0.586 nan 8.310 nan 0.000 0.456 103 N N 1.187 119.928 118.700 0.068 0.000 2.216 103 N HA 0.058 4.798 4.740 0.001 0.000 0.183 103 N C 1.713 177.280 175.510 0.095 0.000 1.017 103 N CA 0.654 53.744 53.050 0.068 0.000 0.861 103 N CB -0.323 38.196 38.487 0.052 0.000 0.986 103 N HN 0.354 nan 8.380 nan 0.000 0.428 104 L N 0.794 122.092 121.223 0.124 0.000 2.056 104 L HA -0.084 4.256 4.340 0.001 0.000 0.207 104 L C 2.122 179.126 176.870 0.224 0.000 1.078 104 L CA 0.849 55.801 54.840 0.188 0.000 0.749 104 L CB -0.190 42.002 42.059 0.221 0.000 0.901 104 L HN 0.109 nan 8.230 nan 0.000 0.433 105 I N -0.013 120.678 120.570 0.201 0.000 2.163 105 I HA -0.379 3.791 4.170 0.001 0.000 0.243 105 I C 2.626 178.802 176.117 0.098 0.000 1.085 105 I CA 1.626 63.006 61.300 0.134 0.000 1.347 105 I CB -0.438 37.620 38.000 0.095 0.000 1.044 105 I HN 0.305 nan 8.210 nan 0.000 0.408 106 K N 0.895 121.347 120.400 0.087 0.000 2.103 106 K HA -0.284 4.037 4.320 0.001 0.000 0.207 106 K C 2.213 178.857 176.600 0.074 0.000 1.048 106 K CA 1.755 58.082 56.287 0.067 0.000 0.930 106 K CB -0.124 32.410 32.500 0.056 0.000 0.716 106 K HN 0.341 nan 8.250 nan 0.000 0.444 107 Q N 0.324 120.181 119.800 0.095 0.000 2.016 107 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 107 Q C 2.010 178.077 176.000 0.112 0.000 0.978 107 Q CA 1.649 57.509 55.803 0.095 0.000 0.833 107 Q CB 0.090 28.897 28.738 0.115 0.000 0.895 107 Q HN 0.204 nan 8.270 nan 0.000 0.427 108 V N 1.488 121.504 119.914 0.170 0.000 2.332 108 V HA -0.273 3.848 4.120 0.001 0.000 0.248 108 V C 1.997 178.198 176.094 0.178 0.000 1.055 108 V CA 2.241 64.682 62.300 0.234 0.000 1.038 108 V CB -0.571 31.386 31.823 0.225 0.000 0.651 108 V HN 0.419 nan 8.190 nan 0.000 0.450 109 E N -0.163 120.100 120.200 0.106 0.000 2.106 109 E HA -0.163 4.187 4.350 0.001 0.000 0.192 109 E C 2.250 178.892 176.600 0.070 0.000 0.984 109 E CA 1.090 57.535 56.400 0.076 0.000 0.806 109 E CB -0.167 29.561 29.700 0.046 0.000 0.750 109 E HN 0.503 nan 8.360 nan 0.000 0.458 110 L N 0.653 121.909 121.223 0.055 0.000 2.027 110 L HA -0.186 4.155 4.340 0.001 0.000 0.206 110 L C 2.469 179.342 176.870 0.005 0.000 1.074 110 L CA 0.836 55.690 54.840 0.024 0.000 0.745 110 L CB -0.320 41.747 42.059 0.013 0.000 0.898 110 L HN 0.165 nan 8.230 nan 0.000 0.433 111 L N -0.431 120.797 121.223 0.008 0.000 2.012 111 L HA -0.274 4.066 4.340 0.001 0.000 0.210 111 L C 2.316 179.270 176.870 0.140 0.000 1.073 111 L CA 1.276 56.082 54.840 -0.057 0.000 0.748 111 L CB -0.687 41.257 42.059 -0.193 0.000 0.891 111 L HN 0.309 nan 8.230 nan 0.000 0.431 112 D N -0.042 120.519 120.400 0.268 0.000 2.104 112 D HA -0.225 4.416 4.640 0.001 0.000 0.194 112 D C 2.112 178.555 176.300 0.238 0.000 0.994 112 D CA 1.304 55.502 54.000 0.330 0.000 0.830 112 D CB -0.108 40.808 40.800 0.194 0.000 0.959 112 D HN 0.225 nan 8.370 nan 0.000 0.452 113 K N 0.679 121.148 120.400 0.114 0.000 2.097 113 K HA -0.121 4.199 4.320 0.001 0.000 0.205 113 K C 2.143 178.751 176.600 0.013 0.000 1.050 113 K CA 1.344 57.667 56.287 0.060 0.000 0.938 113 K CB 0.025 32.542 32.500 0.028 0.000 0.718 113 K HN 0.117 nan 8.250 nan 0.000 0.442 114 S N 0.058 115.718 115.700 -0.067 0.000 2.400 114 S HA -0.170 4.301 4.470 0.001 0.000 0.232 114 S C 1.717 176.160 174.600 -0.260 0.000 1.025 114 S CA 1.006 59.085 58.200 -0.202 0.000 0.993 114 S CB -0.669 62.337 63.200 -0.323 0.000 0.808 114 S HN 0.273 nan 8.310 nan 0.000 0.478 115 F N 2.709 122.608 119.950 -0.086 0.000 2.408 115 F HA 0.106 4.634 4.527 0.001 0.000 0.300 115 F C 2.065 177.821 175.800 -0.074 0.000 1.090 115 F CA 0.640 58.587 58.000 -0.087 0.000 1.427 115 F CB -0.900 38.082 39.000 -0.031 0.000 1.070 115 F HN 0.315 nan 8.300 nan 0.000 0.549 116 N N -0.236 118.516 118.700 0.087 0.000 2.459 116 N HA -0.102 4.638 4.740 0.001 0.000 0.181 116 N C 1.315 176.827 175.510 0.003 0.000 1.046 116 N CA 0.592 53.671 53.050 0.049 0.000 0.904 116 N CB -0.020 38.486 38.487 0.033 0.000 0.964 116 N HN 0.270 nan 8.380 nan 0.000 0.444 117 K N -0.223 120.141 120.400 -0.061 0.000 2.355 117 K HA 0.243 4.563 4.320 0.001 0.000 0.198 117 K C -0.186 176.296 176.600 -0.197 0.000 1.039 117 K CA 0.260 56.491 56.287 -0.094 0.000 1.075 117 K CB 0.644 33.079 32.500 -0.108 0.000 0.870 117 K HN 0.117 nan 8.250 nan 0.000 0.540 118 M N 2.211 121.645 119.600 -0.278 0.000 2.018 118 M HA 0.295 4.775 4.480 0.001 0.000 0.311 118 M C -1.020 175.275 176.300 -0.008 0.000 0.928 118 M CA -0.483 54.570 55.300 -0.411 0.000 0.911 118 M CB 1.258 33.379 32.600 -0.798 0.000 1.447 118 M HN -0.274 nan 8.290 nan 0.000 0.407 119 K N 1.371 121.823 120.400 0.088 0.000 2.422 119 K HA 0.454 4.774 4.320 0.001 0.000 0.251 119 K C -0.497 176.209 176.600 0.177 0.000 0.933 119 K CA -0.636 55.733 56.287 0.137 0.000 0.798 119 K CB 2.476 35.038 32.500 0.103 0.000 1.238 119 K HN 0.468 nan 8.250 nan 0.000 0.428 120 T N 2.835 117.520 114.554 0.219 0.000 2.901 120 T HA 0.164 4.515 4.350 0.001 0.000 0.301 120 T C -1.439 173.401 174.700 0.234 0.000 1.012 120 T CA -1.380 60.898 62.100 0.295 0.000 1.135 120 T CB 0.470 69.574 68.868 0.393 0.000 0.936 120 T HN 0.275 nan 8.240 nan 0.000 0.539 121 P HA 0.093 nan 4.420 nan 0.000 0.241 121 P C -0.133 177.282 177.300 0.192 0.000 1.191 121 P CA 0.502 63.707 63.100 0.175 0.000 0.771 121 P CB 0.171 31.948 31.700 0.128 0.000 0.929 122 E N -1.558 118.798 120.200 0.261 0.000 2.445 122 E HA 0.366 4.717 4.350 0.001 0.000 0.279 122 E C -0.917 175.754 176.600 0.118 0.000 1.018 122 E CA -1.144 55.352 56.400 0.160 0.000 0.816 122 E CB 0.111 29.912 29.700 0.168 0.000 1.356 122 E HN -0.305 nan 8.360 nan 0.000 0.462 123 N N 1.090 119.764 118.700 -0.043 0.000 2.468 123 N HA 0.281 5.021 4.740 0.001 0.000 0.265 123 N C -0.332 175.193 175.510 0.026 0.000 1.199 123 N CA 0.222 53.176 53.050 -0.160 0.000 0.928 123 N CB 0.183 38.176 38.487 -0.823 0.000 1.059 123 N HN 0.504 nan 8.380 nan 0.000 0.467 124 I N -2.128 118.588 120.570 0.243 0.000 2.969 124 I HA 0.557 4.728 4.170 0.001 0.000 0.307 124 I C -0.668 175.591 176.117 0.237 0.000 1.149 124 I CA -1.227 60.188 61.300 0.191 0.000 1.008 124 I CB 2.222 40.298 38.000 0.127 0.000 1.232 124 I HN 0.229 nan 8.210 nan 0.000 0.435 125 M N 4.593 124.266 119.600 0.122 0.000 2.268 125 M HA 0.644 5.124 4.480 0.001 0.000 0.344 125 M C -1.837 174.427 176.300 -0.061 0.000 1.106 125 M CA -0.436 54.839 55.300 -0.041 0.000 1.010 125 M CB 1.448 33.968 32.600 -0.133 0.000 1.649 125 M HN 0.618 nan 8.290 nan 0.000 0.443 126 L N 4.147 125.280 121.223 -0.150 0.000 2.323 126 L HA 0.692 5.033 4.340 0.001 0.000 0.265 126 L C -1.359 175.351 176.870 -0.265 0.000 1.012 126 L CA -0.800 54.045 54.840 0.009 0.000 0.820 126 L CB 2.021 44.187 42.059 0.177 0.000 1.334 126 L HN 0.641 nan 8.230 nan 0.000 0.427 127 F N 0.177 120.223 119.950 0.160 0.000 2.579 127 F HA 0.722 5.250 4.527 0.001 0.000 0.324 127 F C 0.032 175.712 175.800 -0.200 0.000 1.058 127 F CA -0.750 57.244 58.000 -0.010 0.000 0.944 127 F CB 1.856 40.913 39.000 0.094 0.000 1.245 127 F HN 0.227 nan 8.300 nan 0.000 0.477 128 R N -0.184 120.045 120.500 -0.452 0.000 2.604 128 R HA 0.615 4.956 4.340 0.001 0.000 0.270 128 R C -1.057 174.610 176.300 -1.056 0.000 1.052 128 R CA -0.969 54.610 56.100 -0.868 0.000 0.902 128 R CB 2.391 32.512 30.300 -0.298 0.000 1.233 128 R HN 0.911 nan 8.270 nan 0.000 0.455 129 G N 1.429 109.495 108.800 -1.223 0.000 2.461 129 G HA2 0.550 4.510 3.960 0.001 0.000 0.323 129 G HA3 0.550 4.510 3.960 0.001 0.000 0.323 129 G C -1.255 173.466 174.900 -0.297 0.000 1.229 129 G CA -0.225 44.564 45.100 -0.518 0.000 0.941 129 G HN 0.499 nan 8.290 nan 0.000 0.477 130 D N 0.046 120.299 120.400 -0.247 0.000 2.645 130 D HA 0.373 5.013 4.640 0.001 0.000 0.228 130 D C -0.834 175.438 176.300 -0.047 0.000 1.148 130 D CA -0.519 53.362 54.000 -0.197 0.000 0.860 130 D CB 2.148 42.646 40.800 -0.504 0.000 1.548 130 D HN 0.180 nan 8.370 nan 0.000 0.460 131 D N 0.582 121.002 120.400 0.034 0.000 2.387 131 D HA 0.178 4.819 4.640 0.001 0.000 0.251 131 D C -1.447 174.933 176.300 0.134 0.000 1.141 131 D CA -1.708 52.339 54.000 0.078 0.000 0.987 131 D CB 0.815 41.664 40.800 0.082 0.000 1.116 131 D HN 0.021 nan 8.370 nan 0.000 0.491 132 P HA -0.207 nan 4.420 nan 0.000 0.218 132 P C 0.969 178.394 177.300 0.208 0.000 1.154 132 P CA 2.041 65.244 63.100 0.171 0.000 0.872 132 P CB 0.105 31.905 31.700 0.166 0.000 0.790 133 A N -1.488 121.443 122.820 0.186 0.000 2.084 133 A HA -0.253 4.068 4.320 0.001 0.000 0.221 133 A C 2.147 179.847 177.584 0.194 0.000 1.161 133 A CA 1.488 53.635 52.037 0.183 0.000 0.653 133 A CB -1.921 17.166 19.000 0.144 0.000 0.802 133 A HN 0.245 nan 8.150 nan 0.000 0.457 134 Y N 0.378 120.722 120.300 0.072 0.000 2.256 134 Y HA -0.122 4.428 4.550 0.001 0.000 0.288 134 Y C 1.591 177.502 175.900 0.019 0.000 1.155 134 Y CA 1.737 59.856 58.100 0.032 0.000 1.203 134 Y CB -0.218 38.228 38.460 -0.024 0.000 0.980 134 Y HN 0.248 nan 8.280 nan 0.000 0.530 135 L N -0.122 121.025 121.223 -0.126 0.000 2.509 135 L HA 0.284 4.625 4.340 0.001 0.000 0.222 135 L C 0.896 177.944 176.870 0.296 0.000 1.123 135 L CA 0.426 55.177 54.840 -0.148 0.000 0.856 135 L CB -0.585 41.245 42.059 -0.382 0.000 0.985 135 L HN 0.407 nan 8.230 nan 0.000 0.456 136 G N -0.880 108.093 108.800 0.288 0.000 2.375 136 G HA2 -0.141 3.820 3.960 0.001 0.000 0.663 136 G HA3 -0.141 3.820 3.960 0.001 0.000 0.663 136 G C 0.461 175.517 174.900 0.260 0.000 1.391 136 G CA -0.205 45.076 45.100 0.302 0.000 0.949 136 G HN 0.022 nan 8.290 nan 0.000 0.646 137 T N -1.620 113.019 114.554 0.141 0.000 2.849 137 T HA -0.148 4.203 4.350 0.001 0.000 0.270 137 T C 1.812 176.529 174.700 0.028 0.000 1.066 137 T CA 2.180 64.330 62.100 0.083 0.000 1.130 137 T CB -0.201 68.694 68.868 0.045 0.000 0.864 137 T HN 0.984 nan 8.240 nan 0.000 0.481 138 E N 0.456 120.623 120.200 -0.054 0.000 2.511 138 E HA -0.020 4.331 4.350 0.001 0.000 0.196 138 E C 0.949 177.289 176.600 -0.433 0.000 1.066 138 E CA 0.459 56.701 56.400 -0.265 0.000 0.871 138 E CB -0.464 28.987 29.700 -0.415 0.000 0.863 138 E HN 0.673 nan 8.360 nan 0.000 0.520 139 F N 0.742 120.723 119.950 0.052 0.000 2.727 139 F HA 0.200 4.727 4.527 0.001 0.000 0.302 139 F C 2.548 178.387 175.800 0.066 0.000 1.107 139 F CA -0.201 57.839 58.000 0.066 0.000 1.277 139 F CB 0.160 39.216 39.000 0.092 0.000 1.079 139 F HN -0.042 nan 8.300 nan 0.000 0.594 140 Q N 1.028 120.950 119.800 0.202 0.000 2.096 140 Q HA -0.228 4.112 4.340 0.001 0.000 0.208 140 Q C 0.772 176.836 176.000 0.108 0.000 0.993 140 Q CA 2.072 57.962 55.803 0.145 0.000 0.862 140 Q CB -0.050 28.751 28.738 0.104 0.000 0.915 140 Q HN 0.270 nan 8.270 nan 0.000 0.416 141 N N -1.021 117.724 118.700 0.074 0.000 2.275 141 N HA 0.049 4.790 4.740 0.001 0.000 0.236 141 N C 0.144 175.685 175.510 0.052 0.000 1.154 141 N CA 0.828 53.911 53.050 0.055 0.000 0.866 141 N CB 1.392 39.898 38.487 0.032 0.000 1.093 141 N HN 0.391 nan 8.380 nan 0.000 0.515 142 T N -3.712 110.887 114.554 0.076 0.000 2.966 142 T HA 0.205 4.555 4.350 0.001 0.000 0.254 142 T C 1.608 176.389 174.700 0.135 0.000 0.961 142 T CA -0.229 61.913 62.100 0.072 0.000 0.915 142 T CB 0.092 68.966 68.868 0.010 0.000 1.186 142 T HN -0.065 nan 8.240 nan 0.000 0.505 143 L N 0.240 121.585 121.223 0.202 0.000 2.013 143 L HA 0.129 4.469 4.340 0.001 0.000 0.212 143 L C 0.052 177.007 176.870 0.141 0.000 1.073 143 L CA 1.442 56.416 54.840 0.225 0.000 0.753 143 L CB -0.271 41.923 42.059 0.225 0.000 0.890 143 L HN 0.298 nan 8.230 nan 0.000 0.432 144 L N -0.271 121.014 121.223 0.104 0.000 2.309 144 L HA 0.248 4.589 4.340 0.001 0.000 0.282 144 L C 0.201 177.105 176.870 0.057 0.000 1.036 144 L CA 0.099 54.981 54.840 0.071 0.000 0.806 144 L CB 1.279 43.373 42.059 0.057 0.000 1.220 144 L HN 0.056 nan 8.230 nan 0.000 0.429 145 N N -0.414 118.313 118.700 0.046 0.000 2.347 145 N HA 0.111 4.851 4.740 0.001 0.000 0.253 145 N C 0.920 176.447 175.510 0.029 0.000 1.274 145 N CA 0.299 53.371 53.050 0.036 0.000 0.941 145 N CB 0.721 39.226 38.487 0.030 0.000 1.200 145 N HN 0.766 nan 8.380 nan 0.000 0.514 146 S N -0.023 115.692 115.700 0.024 0.000 2.399 146 S HA -0.212 4.258 4.470 0.001 0.000 0.231 146 S C 1.087 175.697 174.600 0.017 0.000 1.022 146 S CA 1.399 59.611 58.200 0.020 0.000 0.983 146 S CB -0.761 62.449 63.200 0.017 0.000 0.803 146 S HN 0.790 nan 8.310 nan 0.000 0.480 147 N N 0.558 119.267 118.700 0.015 0.000 2.449 147 N HA 0.278 5.019 4.740 0.001 0.000 0.191 147 N C 1.272 176.788 175.510 0.010 0.000 1.161 147 N CA 0.325 53.382 53.050 0.011 0.000 0.863 147 N CB -0.096 38.396 38.487 0.009 0.000 0.980 147 N HN 0.582 nan 8.380 nan 0.000 0.458 148 G N -0.174 108.635 108.800 0.014 0.000 2.217 148 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 148 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 148 G C 0.155 175.061 174.900 0.009 0.000 0.990 148 G CA 0.378 45.486 45.100 0.013 0.000 0.627 148 G HN 0.416 nan 8.290 nan 0.000 0.522 149 T N 2.945 117.503 114.554 0.006 0.000 2.869 149 T HA 0.505 4.855 4.350 0.001 0.000 0.295 149 T C 0.974 175.677 174.700 0.006 0.000 0.987 149 T CA -0.332 61.766 62.100 -0.003 0.000 1.109 149 T CB 1.073 69.938 68.868 -0.005 0.000 0.932 149 T HN 0.216 nan 8.240 nan 0.000 0.518 150 I N 3.619 124.183 120.570 -0.011 0.000 2.662 150 I HA -0.015 4.155 4.170 0.001 0.000 0.285 150 I C 1.039 177.180 176.117 0.040 0.000 1.161 150 I CA -0.061 61.245 61.300 0.011 0.000 1.415 150 I CB -0.716 37.257 38.000 -0.045 0.000 1.385 150 I HN 0.684 nan 8.210 nan 0.000 0.552 151 N N 5.118 123.871 118.700 0.087 0.000 2.447 151 N HA -0.074 4.667 4.740 0.001 0.000 0.263 151 N C 0.981 176.580 175.510 0.149 0.000 1.226 151 N CA 0.066 53.177 53.050 0.101 0.000 0.906 151 N CB 0.668 39.221 38.487 0.110 0.000 1.060 151 N HN 0.299 nan 8.380 nan 0.000 0.468 152 K N 1.537 122.013 120.400 0.126 0.000 2.103 152 K HA -0.097 4.223 4.320 0.001 0.000 0.207 152 K C 1.433 178.159 176.600 0.211 0.000 1.048 152 K CA 1.675 58.069 56.287 0.179 0.000 0.930 152 K CB -0.232 32.340 32.500 0.120 0.000 0.716 152 K HN 0.635 nan 8.250 nan 0.000 0.444 153 T N -0.052 114.590 114.554 0.146 0.000 2.812 153 T HA -0.066 4.284 4.350 0.001 0.000 0.264 153 T C 1.814 176.610 174.700 0.159 0.000 1.042 153 T CA 1.223 63.394 62.100 0.119 0.000 1.140 153 T CB -0.346 68.567 68.868 0.076 0.000 0.870 153 T HN 0.311 nan 8.240 nan 0.000 0.445 154 A N 1.331 124.273 122.820 0.204 0.000 1.908 154 A HA -0.062 4.258 4.320 0.001 0.000 0.218 154 A C 2.004 179.814 177.584 0.377 0.000 1.181 154 A CA 1.433 53.661 52.037 0.318 0.000 0.627 154 A CB -0.979 18.215 19.000 0.324 0.000 0.818 154 A HN 0.475 nan 8.150 nan 0.000 0.445 155 F N 1.129 121.164 119.950 0.141 0.000 2.102 155 F HA -0.151 4.376 4.527 0.001 0.000 0.298 155 F C 2.165 178.011 175.800 0.077 0.000 1.105 155 F CA 2.072 60.120 58.000 0.079 0.000 1.239 155 F CB -0.244 38.785 39.000 0.048 0.000 0.991 155 F HN 0.227 nan 8.300 nan 0.000 0.474 156 E N 0.715 120.852 120.200 -0.104 0.000 2.077 156 E HA -0.178 4.172 4.350 0.001 0.000 0.193 156 E C 2.161 178.690 176.600 -0.119 0.000 0.989 156 E CA 1.083 57.353 56.400 -0.216 0.000 0.800 156 E CB -0.383 29.288 29.700 -0.047 0.000 0.746 156 E HN 0.418 nan 8.360 nan 0.000 0.452 157 K N 0.575 121.004 120.400 0.049 0.000 2.097 157 K HA -0.029 4.292 4.320 0.001 0.000 0.206 157 K C 2.079 178.795 176.600 0.193 0.000 1.049 157 K CA 1.039 57.415 56.287 0.149 0.000 0.933 157 K CB -0.357 32.298 32.500 0.258 0.000 0.717 157 K HN 0.084 nan 8.250 nan 0.000 0.442 158 A N 1.966 124.849 122.820 0.104 0.000 1.898 158 A HA -0.158 4.163 4.320 0.001 0.000 0.216 158 A C 2.131 179.665 177.584 -0.083 0.000 1.181 158 A CA 1.424 53.368 52.037 -0.155 0.000 0.620 158 A CB -0.261 18.542 19.000 -0.329 0.000 0.819 158 A HN 0.233 nan 8.150 nan 0.000 0.442 159 K N -0.302 119.969 120.400 -0.215 0.000 2.026 159 K HA -0.074 4.247 4.320 0.001 0.000 0.208 159 K C 2.357 178.876 176.600 -0.135 0.000 1.048 159 K CA 1.110 57.269 56.287 -0.214 0.000 0.929 159 K CB -0.385 31.879 32.500 -0.394 0.000 0.713 159 K HN 0.421 nan 8.250 nan 0.000 0.439 160 A N 2.009 124.751 122.820 -0.130 0.000 1.917 160 A HA -0.258 4.062 4.320 0.001 0.000 0.219 160 A C 2.081 179.583 177.584 -0.136 0.000 1.182 160 A CA 1.935 53.910 52.037 -0.103 0.000 0.633 160 A CB -0.413 18.544 19.000 -0.072 0.000 0.819 160 A HN 0.263 nan 8.150 nan 0.000 0.448 161 K N -2.327 117.960 120.400 -0.188 0.000 2.116 161 K HA -0.017 4.303 4.320 0.001 0.000 0.203 161 K C 1.029 177.267 176.600 -0.602 0.000 1.052 161 K CA 1.407 57.442 56.287 -0.419 0.000 0.952 161 K CB -0.097 32.071 32.500 -0.554 0.000 0.729 161 K HN 0.448 nan 8.250 nan 0.000 0.446 162 F N 0.089 119.965 119.950 -0.123 0.000 2.740 162 F HA 0.192 4.719 4.527 0.001 0.000 0.304 162 F C 0.247 175.956 175.800 -0.151 0.000 1.098 162 F CA -0.787 57.128 58.000 -0.142 0.000 1.258 162 F CB 0.080 38.986 39.000 -0.156 0.000 1.061 162 F HN -0.101 nan 8.300 nan 0.000 0.598 163 L N 2.177 123.412 121.223 0.020 0.000 2.559 163 L HA 0.033 4.373 4.340 0.001 0.000 0.274 163 L C 0.884 177.711 176.870 -0.072 0.000 1.205 163 L CA 0.048 54.865 54.840 -0.039 0.000 0.907 163 L CB -0.696 41.329 42.059 -0.055 0.000 1.153 163 L HN 0.425 nan 8.230 nan 0.000 0.490 164 N N 1.954 120.572 118.700 -0.136 0.000 2.735 164 N HA -0.241 4.500 4.740 0.001 0.000 0.248 164 N C -1.028 174.388 175.510 -0.156 0.000 1.083 164 N CA 1.460 54.425 53.050 -0.142 0.000 0.703 164 N CB -0.592 37.928 38.487 0.055 0.000 1.005 164 N HN 0.761 nan 8.380 nan 0.000 0.550 165 K N -0.396 119.817 120.400 -0.313 0.000 2.395 165 K HA 0.386 4.706 4.320 0.001 0.000 0.247 165 K C -1.032 175.476 176.600 -0.153 0.000 0.973 165 K CA -0.952 55.263 56.287 -0.119 0.000 0.828 165 K CB 1.051 33.520 32.500 -0.052 0.000 1.272 165 K HN 0.006 nan 8.250 nan 0.000 0.439 166 D N 1.300 121.708 120.400 0.014 0.000 2.264 166 D HA 0.233 4.873 4.640 0.001 0.000 0.249 166 D C -0.559 175.646 176.300 -0.160 0.000 1.070 166 D CA -0.056 53.929 54.000 -0.025 0.000 0.912 166 D CB 1.071 41.877 40.800 0.011 0.000 1.193 166 D HN 0.248 nan 8.370 nan 0.000 0.427 167 R N 1.721 121.995 120.500 -0.377 0.000 2.561 167 R HA 0.504 4.845 4.340 0.001 0.000 0.297 167 R C -1.664 174.266 176.300 -0.616 0.000 0.969 167 R CA -0.850 54.946 56.100 -0.507 0.000 0.879 167 R CB 0.936 30.797 30.300 -0.731 0.000 1.178 167 R HN 0.276 nan 8.270 nan 0.000 0.445 168 L N 3.019 123.982 121.223 -0.434 0.000 2.307 168 L HA 0.517 4.857 4.340 0.001 0.000 0.284 168 L C -1.068 175.525 176.870 -0.460 0.000 1.023 168 L CA -0.247 54.301 54.840 -0.487 0.000 0.810 168 L CB 1.591 43.327 42.059 -0.539 0.000 1.231 168 L HN 0.672 nan 8.230 nan 0.000 0.423 169 E N 3.080 123.055 120.200 -0.375 0.000 2.129 169 E HA 0.244 4.594 4.350 0.001 0.000 0.268 169 E C -0.488 175.966 176.600 -0.243 0.000 0.900 169 E CA -0.143 56.140 56.400 -0.195 0.000 0.755 169 E CB 0.753 30.477 29.700 0.040 0.000 1.117 169 E HN 0.547 nan 8.360 nan 0.000 0.410 170 Y N 2.195 122.499 120.300 0.007 0.000 2.373 170 Y HA 0.173 4.723 4.550 0.001 0.000 0.293 170 Y C 1.494 177.381 175.900 -0.022 0.000 1.129 170 Y CA 1.188 59.304 58.100 0.027 0.000 1.226 170 Y CB -0.116 38.384 38.460 0.067 0.000 1.000 170 Y HN 0.553 nan 8.280 nan 0.000 0.549 171 G N -1.837 107.049 108.800 0.144 0.000 2.543 171 G HA2 0.277 4.238 3.960 0.001 0.000 0.290 171 G HA3 0.277 4.238 3.960 0.001 0.000 0.290 171 G C -1.222 173.651 174.900 -0.044 0.000 1.310 171 G CA -0.541 44.612 45.100 0.088 0.000 1.025 171 G HN 0.031 nan 8.290 nan 0.000 0.502 172 Y N -1.215 119.190 120.300 0.176 0.000 2.298 172 Y HA 0.458 5.008 4.550 0.001 0.000 0.329 172 Y C 0.794 176.763 175.900 0.116 0.000 1.293 172 Y CA 0.029 58.178 58.100 0.083 0.000 1.388 172 Y CB 1.049 39.497 38.460 -0.020 0.000 1.309 172 Y HN 0.099 nan 8.280 nan 0.000 0.544 173 I N 1.359 122.042 120.570 0.188 0.000 2.382 173 I HA 0.221 4.392 4.170 0.001 0.000 0.286 173 I C -0.703 175.497 176.117 0.138 0.000 1.002 173 I CA -0.474 60.887 61.300 0.102 0.000 1.135 173 I CB 1.339 39.268 38.000 -0.119 0.000 1.288 173 I HN 0.466 nan 8.210 nan 0.000 0.448 174 S N 4.395 120.222 115.700 0.212 0.000 2.465 174 S HA 0.486 4.956 4.470 0.001 0.000 0.279 174 S C 0.270 174.986 174.600 0.193 0.000 1.201 174 S CA -0.562 57.781 58.200 0.238 0.000 1.053 174 S CB 0.969 64.343 63.200 0.291 0.000 0.953 174 S HN 0.784 nan 8.310 nan 0.000 0.488 175 T N -0.102 114.575 114.554 0.205 0.000 2.773 175 T HA 0.799 5.149 4.350 0.001 0.000 0.278 175 T C -0.374 174.530 174.700 0.340 0.000 1.011 175 T CA -0.849 61.404 62.100 0.255 0.000 1.014 175 T CB 1.785 70.773 68.868 0.199 0.000 1.293 175 T HN 0.412 nan 8.240 nan 0.000 0.554 176 S N -1.056 114.910 115.700 0.443 0.000 2.564 176 S HA 0.498 4.969 4.470 0.001 0.000 0.274 176 S C 0.666 175.536 174.600 0.452 0.000 1.124 176 S CA -0.942 57.507 58.200 0.414 0.000 0.869 176 S CB 1.226 64.688 63.200 0.438 0.000 1.105 176 S HN 0.724 nan 8.310 nan 0.000 0.472 177 L N 2.193 123.618 121.223 0.337 0.000 2.362 177 L HA 0.126 4.466 4.340 0.001 0.000 0.219 177 L C 0.566 177.682 176.870 0.410 0.000 1.134 177 L CA 0.985 56.020 54.840 0.324 0.000 0.807 177 L CB -0.217 41.891 42.059 0.081 0.000 0.927 177 L HN 0.532 nan 8.230 nan 0.000 0.447 178 M N -1.859 117.888 119.600 0.246 0.000 2.667 178 M HA 0.213 4.694 4.480 0.001 0.000 0.286 178 M C -0.535 175.611 176.300 -0.256 0.000 1.270 178 M CA -0.670 54.552 55.300 -0.130 0.000 0.826 178 M CB 1.792 34.340 32.600 -0.086 0.000 1.743 178 M HN -0.287 nan 8.290 nan 0.000 0.460 179 N N 1.987 120.296 118.700 -0.653 0.000 3.050 179 N HA 0.257 4.997 4.740 0.001 0.000 0.289 179 N C -0.880 174.539 175.510 -0.152 0.000 1.209 179 N CA -0.324 52.620 53.050 -0.177 0.000 1.154 179 N CB -0.325 37.963 38.487 -0.330 0.000 1.444 179 N HN 0.519 nan 8.380 nan 0.000 0.529 180 V N 0.137 119.863 119.914 -0.314 0.000 3.237 180 V HA 0.123 4.243 4.120 0.001 0.000 0.305 180 V C 1.515 177.366 176.094 -0.406 0.000 1.096 180 V CA -0.261 61.811 62.300 -0.380 0.000 1.130 180 V CB 0.381 31.958 31.823 -0.410 0.000 1.048 180 V HN 0.377 nan 8.190 nan 0.000 0.484 181 S N 0.330 115.877 115.700 -0.254 0.000 2.387 181 S HA -0.281 4.189 4.470 0.001 0.000 0.230 181 S C 1.726 176.202 174.600 -0.208 0.000 1.035 181 S CA 2.073 60.167 58.200 -0.176 0.000 1.014 181 S CB -0.605 62.524 63.200 -0.119 0.000 0.836 181 S HN 0.983 nan 8.310 nan 0.000 0.466 182 Q N 0.420 120.026 119.800 -0.324 0.000 2.082 182 Q HA -0.236 4.104 4.340 0.001 0.000 0.211 182 Q C 1.466 177.369 176.000 -0.161 0.000 1.002 182 Q CA 2.254 57.890 55.803 -0.279 0.000 0.868 182 Q CB -0.164 28.346 28.738 -0.380 0.000 0.931 182 Q HN 0.749 nan 8.270 nan 0.000 0.414 183 F N -3.034 116.912 119.950 -0.008 0.000 2.746 183 F HA 0.613 5.140 4.527 0.001 0.000 0.320 183 F C 1.300 177.088 175.800 -0.020 0.000 1.097 183 F CA -0.305 57.689 58.000 -0.010 0.000 1.195 183 F CB -0.696 38.303 39.000 -0.002 0.000 1.056 183 F HN 0.045 nan 8.300 nan 0.000 0.562 184 A N 1.169 124.122 122.820 0.222 0.000 2.131 184 A HA 0.149 4.470 4.320 0.001 0.000 0.220 184 A C 2.271 179.908 177.584 0.089 0.000 1.158 184 A CA 1.485 53.617 52.037 0.158 0.000 0.665 184 A CB -1.396 17.624 19.000 0.033 0.000 0.795 184 A HN 0.524 nan 8.150 nan 0.000 0.460 185 G N -1.088 107.758 108.800 0.076 0.000 3.042 185 G HA2 0.176 4.137 3.960 0.001 0.000 0.212 185 G HA3 0.176 4.137 3.960 0.001 0.000 0.212 185 G C 0.793 175.724 174.900 0.051 0.000 1.166 185 G CA -0.470 44.657 45.100 0.046 0.000 0.767 185 G HN 0.475 nan 8.290 nan 0.000 0.546 186 R N 0.550 121.094 120.500 0.073 0.000 2.582 186 R HA 0.195 4.535 4.340 0.001 0.000 0.271 186 R C -1.223 175.090 176.300 0.022 0.000 1.078 186 R CA -1.384 54.746 56.100 0.050 0.000 1.127 186 R CB 0.924 31.256 30.300 0.053 0.000 1.038 186 R HN -0.009 nan 8.270 nan 0.000 0.500 187 P HA -0.074 nan 4.420 nan 0.000 0.223 187 P C -0.022 177.272 177.300 -0.010 0.000 1.151 187 P CA 1.354 64.460 63.100 0.010 0.000 0.787 187 P CB 0.389 32.109 31.700 0.032 0.000 0.788 188 I N 0.852 121.402 120.570 -0.034 0.000 2.447 188 I HA 0.297 4.468 4.170 0.001 0.000 0.287 188 I C -0.205 175.818 176.117 -0.156 0.000 1.023 188 I CA -1.018 60.236 61.300 -0.077 0.000 1.083 188 I CB 2.143 40.106 38.000 -0.063 0.000 1.245 188 I HN -0.289 nan 8.210 nan 0.000 0.434 189 I N 5.116 125.599 120.570 -0.146 0.000 2.355 189 I HA 0.325 4.495 4.170 0.001 0.000 0.288 189 I C 0.047 176.009 176.117 -0.257 0.000 0.999 189 I CA -0.277 60.914 61.300 -0.181 0.000 1.163 189 I CB 1.433 39.396 38.000 -0.063 0.000 1.316 189 I HN 0.480 nan 8.210 nan 0.000 0.454 190 T N 6.794 121.091 114.554 -0.429 0.000 2.794 190 T HA 0.388 4.739 4.350 0.001 0.000 0.280 190 T C 0.139 174.383 174.700 -0.760 0.000 0.987 190 T CA -0.718 60.992 62.100 -0.649 0.000 0.993 190 T CB 1.274 69.559 68.868 -0.970 0.000 0.939 190 T HN 0.336 nan 8.240 nan 0.000 0.449 191 K N 2.948 122.928 120.400 -0.701 0.000 2.316 191 K HA 0.409 4.729 4.320 0.001 0.000 0.267 191 K C -1.040 175.147 176.600 -0.688 0.000 1.025 191 K CA -0.462 55.394 56.287 -0.717 0.000 0.896 191 K CB 0.744 32.950 32.500 -0.490 0.000 1.124 191 K HN 0.396 nan 8.250 nan 0.000 0.451 192 F N 2.334 122.022 119.950 -0.438 0.000 2.410 192 F HA 0.256 4.784 4.527 0.001 0.000 0.349 192 F C 0.613 176.223 175.800 -0.316 0.000 1.117 192 F CA -0.687 57.109 58.000 -0.340 0.000 1.104 192 F CB 1.050 39.874 39.000 -0.292 0.000 1.122 192 F HN 0.134 nan 8.300 nan 0.000 0.483 193 K N 3.521 123.826 120.400 -0.158 0.000 2.268 193 K HA 0.469 4.790 4.320 0.001 0.000 0.276 193 K C -1.075 175.454 176.600 -0.120 0.000 1.080 193 K CA -0.446 55.568 56.287 -0.456 0.000 0.910 193 K CB 1.271 33.173 32.500 -0.997 0.000 1.163 193 K HN 0.330 nan 8.250 nan 0.000 0.465 194 V N 2.933 122.945 119.914 0.162 0.000 2.370 194 V HA 0.306 4.426 4.120 0.001 0.000 0.279 194 V C 0.350 176.688 176.094 0.406 0.000 1.029 194 V CA -0.956 61.491 62.300 0.246 0.000 0.870 194 V CB 1.206 33.135 31.823 0.176 0.000 0.984 194 V HN 0.826 nan 8.190 nan 0.000 0.451 195 A N 4.624 127.643 122.820 0.331 0.000 2.407 195 A HA 0.375 4.695 4.320 0.001 0.000 0.248 195 A C 0.450 178.109 177.584 0.125 0.000 1.082 195 A CA -0.296 51.868 52.037 0.212 0.000 0.785 195 A CB 0.164 19.263 19.000 0.165 0.000 1.020 195 A HN 0.895 nan 8.150 nan 0.000 0.489 196 K N 0.746 121.180 120.400 0.056 0.000 2.524 196 K HA 0.248 4.568 4.320 0.001 0.000 0.279 196 K C 1.167 177.815 176.600 0.080 0.000 0.993 196 K CA 1.201 57.532 56.287 0.074 0.000 1.030 196 K CB -0.191 32.329 32.500 0.032 0.000 0.891 196 K HN 1.694 nan 8.250 nan 0.000 0.488 197 G N 2.136 110.996 108.800 0.099 0.000 2.217 197 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 197 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 197 G C -0.018 174.934 174.900 0.086 0.000 0.990 197 G CA 0.258 45.408 45.100 0.083 0.000 0.627 197 G HN 0.664 nan 8.290 nan 0.000 0.522 198 S N 0.948 116.707 115.700 0.099 0.000 2.584 198 S HA 0.419 4.890 4.470 0.001 0.000 0.270 198 S C 0.569 175.229 174.600 0.101 0.000 1.346 198 S CA -0.110 58.141 58.200 0.085 0.000 1.018 198 S CB 0.896 64.149 63.200 0.088 0.000 0.899 198 S HN 0.461 nan 8.310 nan 0.000 0.542 199 K N 1.583 122.022 120.400 0.065 0.000 2.379 199 K HA 0.487 4.808 4.320 0.001 0.000 0.284 199 K C -0.394 176.302 176.600 0.159 0.000 1.044 199 K CA -0.010 56.347 56.287 0.118 0.000 0.974 199 K CB 0.530 33.022 32.500 -0.013 0.000 0.962 199 K HN 0.636 nan 8.250 nan 0.000 0.474 200 A N 2.012 125.012 122.820 0.300 0.000 2.547 200 A HA 0.543 4.864 4.320 0.001 0.000 0.300 200 A C -0.793 176.973 177.584 0.302 0.000 1.061 200 A CA -0.647 51.587 52.037 0.328 0.000 0.808 200 A CB 1.419 20.581 19.000 0.271 0.000 1.304 200 A HN 0.709 nan 8.150 nan 0.000 0.393 201 G N 0.349 109.313 108.800 0.274 0.000 2.513 201 G HA2 0.536 4.496 3.960 0.001 0.000 0.317 201 G HA3 0.536 4.496 3.960 0.001 0.000 0.317 201 G C -1.185 173.907 174.900 0.320 0.000 1.277 201 G CA -0.534 44.662 45.100 0.159 0.000 0.955 201 G HN 1.004 nan 8.290 nan 0.000 0.484 202 Y N 4.276 124.797 120.300 0.368 0.000 2.504 202 Y HA 0.341 4.891 4.550 0.001 0.000 0.351 202 Y C 1.423 177.454 175.900 0.220 0.000 0.988 202 Y CA -0.905 57.347 58.100 0.253 0.000 1.239 202 Y CB 0.661 39.226 38.460 0.174 0.000 1.128 202 Y HN 0.504 nan 8.280 nan 0.000 0.525 203 I N 0.411 120.902 120.570 -0.131 0.000 3.956 203 I HA 0.153 4.324 4.170 0.001 0.000 0.333 203 I C 0.684 176.628 176.117 -0.288 0.000 1.302 203 I CA 0.090 61.310 61.300 -0.133 0.000 1.122 203 I CB 0.203 38.168 38.000 -0.058 0.000 1.013 203 I HN 0.332 nan 8.210 nan 0.000 0.405 204 D N 3.315 123.392 120.400 -0.537 0.000 2.123 204 D HA -0.108 4.533 4.640 0.001 0.000 0.196 204 D C -0.413 175.685 176.300 -0.336 0.000 0.992 204 D CA 1.599 55.352 54.000 -0.413 0.000 0.833 204 D CB -1.563 38.950 40.800 -0.477 0.000 0.954 204 D HN 0.362 nan 8.370 nan 0.000 0.455 205 P HA -0.008 nan 4.420 nan 0.000 0.225 205 P C 1.319 178.319 177.300 -0.501 0.000 1.148 205 P CA 0.737 63.516 63.100 -0.535 0.000 0.779 205 P CB 0.072 31.163 31.700 -1.015 0.000 0.780 206 I N -2.692 117.653 120.570 -0.375 0.000 2.585 206 I HA 0.011 4.181 4.170 0.001 0.000 0.254 206 I C 0.929 176.963 176.117 -0.138 0.000 1.129 206 I CA 0.641 61.834 61.300 -0.179 0.000 1.455 206 I CB 0.140 38.107 38.000 -0.056 0.000 1.111 206 I HN -0.119 nan 8.210 nan 0.000 0.433 207 S N -0.178 115.427 115.700 -0.158 0.000 2.619 207 S HA 0.589 5.059 4.470 0.001 0.000 0.280 207 S C 0.386 174.853 174.600 -0.221 0.000 1.150 207 S CA -0.349 57.750 58.200 -0.169 0.000 0.978 207 S CB 1.762 64.937 63.200 -0.042 0.000 1.041 207 S HN 0.175 nan 8.310 nan 0.000 0.485 208 A N 3.735 126.330 122.820 -0.374 0.000 2.121 208 A HA 0.175 4.496 4.320 0.001 0.000 0.218 208 A C 0.894 178.339 177.584 -0.231 0.000 1.154 208 A CA 0.952 52.788 52.037 -0.337 0.000 0.679 208 A CB -0.628 18.123 19.000 -0.414 0.000 0.795 208 A HN 0.774 nan 8.150 nan 0.000 0.458 209 F N 0.085 120.008 119.950 -0.046 0.000 2.780 209 F HA 0.366 4.893 4.527 -0.000 0.000 0.299 209 F C 1.557 177.333 175.800 -0.040 0.000 1.146 209 F CA -0.489 57.487 58.000 -0.040 0.000 1.428 209 F CB -0.819 38.160 39.000 -0.034 0.000 1.115 209 F HN 0.179 nan 8.300 nan 0.000 0.583 210 A N 0.436 123.304 122.820 0.080 0.000 2.366 210 A HA 0.537 4.857 4.320 0.001 0.000 0.249 210 A C 1.076 178.663 177.584 0.006 0.000 1.084 210 A CA 0.137 52.194 52.037 0.035 0.000 0.794 210 A CB -0.339 18.638 19.000 -0.038 0.000 1.034 210 A HN 0.304 nan 8.150 nan 0.000 0.491 211 G N -0.481 108.327 108.800 0.014 0.000 2.634 211 G HA2 0.411 4.371 3.960 0.001 0.000 0.255 211 G HA3 0.411 4.371 3.960 0.001 0.000 0.255 211 G C 0.117 174.989 174.900 -0.046 0.000 1.205 211 G CA -0.438 44.658 45.100 -0.006 0.000 0.884 211 G HN 0.904 nan 8.290 nan 0.000 0.549 212 Q N -0.180 119.581 119.800 -0.066 0.000 2.244 212 Q HA 0.121 4.461 4.340 0.001 0.000 0.278 212 Q C 0.548 176.524 176.000 -0.040 0.000 1.093 212 Q CA 0.010 55.771 55.803 -0.070 0.000 0.916 212 Q CB -0.134 28.547 28.738 -0.096 0.000 1.159 212 Q HN 0.500 nan 8.270 nan 0.000 0.384 213 L N 2.860 124.064 121.223 -0.031 0.000 3.839 213 L HA -0.269 4.071 4.340 0.001 0.000 0.416 213 L C 0.223 177.124 176.870 0.051 0.000 1.195 213 L CA 0.504 55.378 54.840 0.058 0.000 0.946 213 L CB -1.499 40.640 42.059 0.133 0.000 1.891 213 L HN 0.718 nan 8.230 nan 0.000 0.963 214 E N 1.280 121.450 120.200 -0.051 0.000 2.366 214 E HA 0.196 4.546 4.350 0.001 0.000 0.266 214 E C 0.093 176.731 176.600 0.064 0.000 1.015 214 E CA -0.105 56.319 56.400 0.040 0.000 0.906 214 E CB 0.536 30.254 29.700 0.030 0.000 0.979 214 E HN 0.126 nan 8.360 nan 0.000 0.443 215 M N 5.452 125.163 119.600 0.186 0.000 2.125 215 M HA 0.262 4.743 4.480 0.001 0.000 0.321 215 M C -0.895 175.528 176.300 0.206 0.000 0.983 215 M CA -1.011 54.431 55.300 0.237 0.000 0.934 215 M CB 1.059 33.843 32.600 0.306 0.000 1.542 215 M HN 0.505 nan 8.290 nan 0.000 0.424 216 L N 4.978 126.322 121.223 0.201 0.000 2.307 216 L HA 0.648 4.988 4.340 0.001 0.000 0.282 216 L C -1.261 175.817 176.870 0.347 0.000 1.051 216 L CA -0.118 54.854 54.840 0.220 0.000 0.804 216 L CB 0.899 43.026 42.059 0.113 0.000 1.197 216 L HN 0.646 nan 8.230 nan 0.000 0.431 217 L N 6.200 127.548 121.223 0.209 0.000 2.342 217 L HA 0.633 4.974 4.340 0.001 0.000 0.271 217 L C -2.137 174.605 176.870 -0.215 0.000 1.008 217 L CA -2.007 52.819 54.840 -0.024 0.000 0.818 217 L CB 1.922 43.899 42.059 -0.137 0.000 1.296 217 L HN 0.521 nan 8.230 nan 0.000 0.427 218 P HA 0.060 nan 4.420 nan 0.000 0.270 218 P C -0.998 176.101 177.300 -0.334 0.000 1.223 218 P CA -0.430 62.209 63.100 -0.768 0.000 0.785 218 P CB 0.526 31.637 31.700 -0.980 0.000 0.923 219 R N 0.800 121.023 120.500 -0.462 0.000 2.707 219 R HA 0.086 4.427 4.340 0.001 0.000 0.270 219 R C 0.085 176.286 176.300 -0.165 0.000 1.083 219 R CA -0.303 55.500 56.100 -0.495 0.000 1.182 219 R CB -0.586 29.205 30.300 -0.849 0.000 1.084 219 R HN 0.592 nan 8.270 nan 0.000 0.528 220 H N -1.224 117.720 119.070 -0.210 0.000 2.839 220 H HA -0.150 4.407 4.556 0.001 0.000 0.298 220 H C -1.246 173.983 175.328 -0.165 0.000 1.224 220 H CA 0.907 56.854 56.048 -0.168 0.000 1.144 220 H CB -1.305 28.394 29.762 -0.106 0.000 1.372 220 H HN 0.645 nan 8.280 nan 0.000 0.408 221 S N 0.167 115.744 115.700 -0.205 0.000 2.585 221 S HA 0.523 4.994 4.470 0.001 0.000 0.277 221 S C 0.377 174.864 174.600 -0.188 0.000 1.241 221 S CA -0.099 58.003 58.200 -0.164 0.000 1.041 221 S CB 1.836 64.963 63.200 -0.122 0.000 0.987 221 S HN 0.394 nan 8.310 nan 0.000 0.512 222 T N 3.062 117.529 114.554 -0.145 0.000 2.829 222 T HA 0.591 4.942 4.350 0.001 0.000 0.280 222 T C -1.236 173.462 174.700 -0.003 0.000 0.999 222 T CA -0.454 61.541 62.100 -0.175 0.000 0.983 222 T CB 0.484 69.236 68.868 -0.193 0.000 0.968 222 T HN 0.554 nan 8.240 nan 0.000 0.446 223 Y N 0.404 120.692 120.300 -0.020 0.000 2.512 223 Y HA 0.741 5.291 4.550 0.001 0.000 0.348 223 Y C -0.634 175.322 175.900 0.093 0.000 0.990 223 Y CA -1.496 56.637 58.100 0.054 0.000 1.033 223 Y CB 0.915 39.444 38.460 0.115 0.000 1.259 223 Y HN 0.676 nan 8.280 nan 0.000 0.461 224 H N 3.370 122.540 119.070 0.167 0.000 2.488 224 H HA 0.471 5.028 4.556 0.001 0.000 0.322 224 H C -0.829 174.579 175.328 0.133 0.000 1.078 224 H CA -0.871 55.228 56.048 0.085 0.000 1.260 224 H CB 0.849 30.637 29.762 0.043 0.000 1.425 224 H HN 0.713 nan 8.280 nan 0.000 0.471 225 I N 5.719 126.107 120.570 -0.303 0.000 2.347 225 I HA -0.022 4.149 4.170 0.001 0.000 0.294 225 I C 0.492 176.470 176.117 -0.232 0.000 1.090 225 I CA 0.135 61.339 61.300 -0.160 0.000 1.314 225 I CB 0.749 38.693 38.000 -0.094 0.000 1.423 225 I HN 0.810 nan 8.210 nan 0.000 0.503 226 D N 3.663 124.032 120.400 -0.052 0.000 2.216 226 D HA 0.002 4.643 4.640 0.001 0.000 0.208 226 D C 0.616 176.915 176.300 -0.001 0.000 0.960 226 D CA 1.139 55.155 54.000 0.026 0.000 0.861 226 D CB 0.903 41.735 40.800 0.052 0.000 0.985 226 D HN 0.549 nan 8.370 nan 0.000 0.493 227 D N -0.492 119.895 120.400 -0.022 0.000 2.753 227 D HA 0.324 4.964 4.640 0.001 0.000 0.224 227 D C -1.306 174.995 176.300 0.000 0.000 1.213 227 D CA -0.352 53.644 54.000 -0.006 0.000 0.833 227 D CB 2.205 43.003 40.800 -0.004 0.000 1.607 227 D HN -0.199 nan 8.370 nan 0.000 0.463 228 M N 3.254 122.881 119.600 0.045 0.000 2.224 228 M HA 0.384 4.864 4.480 0.001 0.000 0.281 228 M C -0.898 175.560 176.300 0.263 0.000 1.025 228 M CA -0.597 54.774 55.300 0.118 0.000 0.954 228 M CB 2.639 35.289 32.600 0.084 0.000 1.639 228 M HN 0.361 nan 8.290 nan 0.000 0.461 229 R N 2.785 123.425 120.500 0.232 0.000 2.629 229 R HA 0.701 5.041 4.340 0.001 0.000 0.266 229 R C -1.833 174.408 176.300 -0.098 0.000 1.051 229 R CA -1.035 55.164 56.100 0.165 0.000 0.895 229 R CB 1.425 31.774 30.300 0.082 0.000 1.246 229 R HN 0.605 nan 8.270 nan 0.000 0.459 230 L N 2.199 123.210 121.223 -0.353 0.000 2.467 230 L HA 0.190 4.530 4.340 0.001 0.000 0.270 230 L C 0.784 177.548 176.870 -0.178 0.000 1.205 230 L CA -0.273 54.336 54.840 -0.386 0.000 0.828 230 L CB 0.941 42.710 42.059 -0.484 0.000 1.101 230 L HN 0.895 nan 8.230 nan 0.000 0.479 231 S N 0.366 115.983 115.700 -0.139 0.000 2.626 231 S HA 0.019 4.490 4.470 0.001 0.000 0.257 231 S C 1.210 175.768 174.600 -0.070 0.000 1.288 231 S CA -0.132 58.021 58.200 -0.080 0.000 0.980 231 S CB 1.131 64.295 63.200 -0.060 0.000 0.975 231 S HN 0.689 nan 8.310 nan 0.000 0.577 232 S N 1.104 116.777 115.700 -0.045 0.000 2.369 232 S HA -0.194 4.277 4.470 0.001 0.000 0.225 232 S C 0.451 175.026 174.600 -0.041 0.000 1.043 232 S CA 1.915 60.094 58.200 -0.036 0.000 1.074 232 S CB -1.381 61.804 63.200 -0.024 0.000 0.962 232 S HN 0.929 nan 8.310 nan 0.000 0.433 233 D N -0.471 119.905 120.400 -0.040 0.000 2.304 233 D HA 0.437 5.078 4.640 0.001 0.000 0.247 233 D C 0.586 176.850 176.300 -0.059 0.000 1.089 233 D CA -0.029 53.947 54.000 -0.039 0.000 0.910 233 D CB 0.730 41.513 40.800 -0.029 0.000 1.199 233 D HN 0.173 nan 8.370 nan 0.000 0.426 234 G N 0.671 109.434 108.800 -0.062 0.000 3.340 234 G HA2 -0.085 3.875 3.960 0.001 0.000 0.240 234 G HA3 -0.085 3.875 3.960 0.001 0.000 0.240 234 G C 0.629 175.480 174.900 -0.082 0.000 1.327 234 G CA -0.417 44.627 45.100 -0.093 0.000 1.170 234 G HN 0.440 nan 8.290 nan 0.000 0.520 235 K N -0.647 119.716 120.400 -0.062 0.000 2.367 235 K HA 0.149 4.469 4.320 0.001 0.000 0.194 235 K C 0.632 177.207 176.600 -0.042 0.000 1.027 235 K CA 0.372 56.634 56.287 -0.041 0.000 1.075 235 K CB 0.497 32.983 32.500 -0.023 0.000 0.845 235 K HN 0.353 nan 8.250 nan 0.000 0.529 236 Q N 0.261 120.021 119.800 -0.068 0.000 2.416 236 Q HA 0.444 4.784 4.340 0.001 0.000 0.281 236 Q C -1.167 174.772 176.000 -0.101 0.000 1.067 236 Q CA -0.631 55.136 55.803 -0.061 0.000 0.809 236 Q CB 2.791 31.503 28.738 -0.042 0.000 1.418 236 Q HN 0.028 nan 8.270 nan 0.000 0.411 237 I N 2.499 123.028 120.570 -0.069 0.000 2.339 237 I HA 0.368 4.538 4.170 0.001 0.000 0.290 237 I C -0.545 175.546 176.117 -0.044 0.000 0.994 237 I CA -0.537 60.728 61.300 -0.057 0.000 1.191 237 I CB 1.000 39.028 38.000 0.047 0.000 1.343 237 I HN 0.388 nan 8.210 nan 0.000 0.458 238 I N 7.521 128.065 120.570 -0.042 0.000 2.321 238 I HA 0.388 4.558 4.170 0.001 0.000 0.291 238 I C -0.182 175.905 176.117 -0.051 0.000 0.998 238 I CA -0.366 60.902 61.300 -0.052 0.000 1.227 238 I CB 1.085 39.061 38.000 -0.040 0.000 1.368 238 I HN 0.373 nan 8.210 nan 0.000 0.466 239 I N 5.451 125.953 120.570 -0.114 0.000 2.441 239 I HA 0.327 4.497 4.170 0.001 0.000 0.295 239 I C -0.144 175.842 176.117 -0.217 0.000 0.994 239 I CA -0.312 60.906 61.300 -0.138 0.000 1.144 239 I CB 2.044 39.946 38.000 -0.164 0.000 1.314 239 I HN 0.467 nan 8.210 nan 0.000 0.445 240 T N 5.360 119.813 114.554 -0.167 0.000 2.786 240 T HA 0.710 5.061 4.350 0.001 0.000 0.283 240 T C -0.408 174.194 174.700 -0.163 0.000 0.992 240 T CA -0.514 61.468 62.100 -0.197 0.000 0.954 240 T CB 1.441 70.230 68.868 -0.131 0.000 0.934 240 T HN 0.687 nan 8.240 nan 0.000 0.440 241 A N 2.667 125.362 122.820 -0.208 0.000 2.454 241 A HA 0.837 5.157 4.320 0.001 0.000 0.302 241 A C -0.227 177.352 177.584 -0.008 0.000 1.079 241 A CA -0.801 51.205 52.037 -0.053 0.000 0.731 241 A CB 1.552 20.552 19.000 -0.000 0.000 1.299 241 A HN 0.607 nan 8.150 nan 0.000 0.413 242 T N 2.219 116.830 114.554 0.095 0.000 2.770 242 T HA 0.431 4.781 4.350 0.001 0.000 0.283 242 T C -0.124 174.670 174.700 0.157 0.000 0.988 242 T CA -0.152 61.981 62.100 0.056 0.000 0.957 242 T CB 0.582 69.476 68.868 0.043 0.000 0.930 242 T HN 0.616 nan 8.240 nan 0.000 0.443 243 M N 3.926 123.599 119.600 0.122 0.000 2.219 243 M HA 0.321 4.802 4.480 0.001 0.000 0.353 243 M C 0.493 176.848 176.300 0.093 0.000 1.304 243 M CA 0.381 55.751 55.300 0.116 0.000 1.115 243 M CB 0.230 32.848 32.600 0.030 0.000 1.664 243 M HN 0.617 nan 8.290 nan 0.000 0.459 244 M N 3.396 123.043 119.600 0.079 0.000 2.346 244 M HA 0.356 4.837 4.480 0.001 0.000 0.280 244 M C 0.778 177.088 176.300 0.017 0.000 1.075 244 M CA 0.203 55.531 55.300 0.046 0.000 0.989 244 M CB -0.074 32.546 32.600 0.034 0.000 1.447 244 M HN 0.954 nan 8.290 nan 0.000 0.511 245 G N 0.616 109.417 108.800 0.003 0.000 2.725 245 G HA2 -0.188 3.772 3.960 0.001 0.000 0.220 245 G HA3 -0.188 3.772 3.960 0.001 0.000 0.220 245 G C -0.358 174.519 174.900 -0.039 0.000 1.357 245 G CA -0.615 44.473 45.100 -0.021 0.000 0.866 245 G HN 0.227 nan 8.290 nan 0.000 0.548 246 T N 0.000 114.536 114.554 -0.030 0.000 3.816 246 T HA 0.000 4.350 4.350 0.001 0.000 0.228 246 T CA 0.000 62.106 62.100 0.010 0.000 1.349 246 T CB 0.000 68.874 68.868 0.009 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658