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 2ez6_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLEQLEKKLG YTFKDKSLLE KALTHVSYSK KEHYETLEFL GNALVNFFIV DATA SEQUENCE DLLVQYSPNK REGFLSPLKA YLISEEFFNL LAQKLELHKF IRIKRGKINE DATA SEQUENCE TIIGDVFEAL WAAVYIDSGR DANFTRELFY KLFKEDILSA IKEGRVKKDY DATA SEQUENCE KTILQEITQK RWKERPEYRL ISVEGPHHKK KFIVEAKIKE YRTLGEGKSK DATA SEQUENCE KEAEQRAAEE LIKLLEES 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.406 176.300 0.176 0.000 1.140 3 M CA 0.000 55.385 55.300 0.141 0.000 0.988 3 M CB 0.000 32.670 32.600 0.117 0.000 1.302 4 L N 0.981 122.230 121.223 0.044 0.000 2.083 4 L HA -0.144 4.208 4.340 0.021 0.000 0.209 4 L C 1.626 178.421 176.870 -0.125 0.000 1.083 4 L CA 1.808 56.585 54.840 -0.105 0.000 0.752 4 L CB -0.861 41.126 42.059 -0.121 0.000 0.899 4 L HN 0.488 nan 8.230 nan 0.000 0.433 5 E N 0.089 120.263 120.200 -0.043 0.000 2.130 5 E HA -0.296 4.067 4.350 0.021 0.000 0.196 5 E C 2.190 178.772 176.600 -0.030 0.000 0.998 5 E CA 1.273 57.654 56.400 -0.031 0.000 0.806 5 E CB -0.184 29.513 29.700 -0.005 0.000 0.738 5 E HN 0.583 nan 8.360 nan 0.000 0.459 6 Q N 0.269 120.076 119.800 0.011 0.000 2.020 6 Q HA -0.183 4.169 4.340 0.021 0.000 0.202 6 Q C 2.374 178.343 176.000 -0.052 0.000 0.982 6 Q CA 1.167 57.007 55.803 0.061 0.000 0.838 6 Q CB -0.216 28.669 28.738 0.246 0.000 0.899 6 Q HN 0.208 nan 8.270 nan 0.000 0.423 7 L N 1.438 122.442 121.223 -0.365 0.000 2.017 7 L HA -0.189 4.164 4.340 0.021 0.000 0.208 7 L C 1.825 178.542 176.870 -0.256 0.000 1.073 7 L CA 1.855 56.327 54.840 -0.614 0.000 0.745 7 L CB -0.458 40.813 42.059 -1.313 0.000 0.894 7 L HN 0.176 nan 8.230 nan 0.000 0.432 8 E N -0.501 119.595 120.200 -0.174 0.000 2.118 8 E HA -0.302 4.061 4.350 0.021 0.000 0.195 8 E C 2.131 178.724 176.600 -0.012 0.000 0.992 8 E CA 1.452 57.832 56.400 -0.033 0.000 0.804 8 E CB -0.185 29.510 29.700 -0.010 0.000 0.741 8 E HN 0.505 nan 8.360 nan 0.000 0.458 9 K N 1.326 121.710 120.400 -0.026 0.000 2.103 9 K HA -0.129 4.203 4.320 0.021 0.000 0.204 9 K C 1.865 178.468 176.600 0.005 0.000 1.052 9 K CA 1.067 57.353 56.287 -0.002 0.000 0.945 9 K CB 0.168 32.672 32.500 0.007 0.000 0.722 9 K HN -0.061 nan 8.250 nan 0.000 0.443 10 K N 0.178 120.577 120.400 -0.002 0.000 2.155 10 K HA -0.103 4.229 4.320 0.021 0.000 0.203 10 K C 1.959 178.563 176.600 0.007 0.000 1.052 10 K CA 0.718 57.015 56.287 0.016 0.000 0.948 10 K CB 0.005 32.528 32.500 0.039 0.000 0.728 10 K HN 0.050 nan 8.250 nan 0.000 0.448 11 L N -0.002 121.219 121.223 -0.004 0.000 2.179 11 L HA 0.054 4.406 4.340 0.021 0.000 0.208 11 L C 1.090 177.987 176.870 0.045 0.000 1.096 11 L CA 1.640 56.483 54.840 0.006 0.000 0.779 11 L CB -0.470 41.582 42.059 -0.012 0.000 0.922 11 L HN 0.487 nan 8.230 nan 0.000 0.443 12 G N -1.644 107.191 108.800 0.058 0.000 2.171 12 G HA2 -0.330 3.643 3.960 0.021 0.000 0.238 12 G HA3 -0.330 3.643 3.960 0.021 0.000 0.238 12 G C -0.164 174.842 174.900 0.178 0.000 1.039 12 G CA 0.290 45.436 45.100 0.076 0.000 0.759 12 G HN 0.320 nan 8.290 nan 0.000 0.501 13 Y N 0.125 120.436 120.300 0.018 0.000 2.399 13 Y HA 0.565 5.121 4.550 0.011 0.000 0.327 13 Y C -0.334 175.585 175.900 0.032 0.000 1.111 13 Y CA -0.495 57.623 58.100 0.030 0.000 1.047 13 Y CB 1.503 39.968 38.460 0.008 0.000 1.259 13 Y HN 0.156 nan 8.280 nan 0.000 0.434 14 T N 7.243 121.403 114.554 -0.657 0.000 2.749 14 T HA 0.392 4.754 4.350 0.021 0.000 0.287 14 T C -0.611 173.660 174.700 -0.715 0.000 0.970 14 T CA -0.194 61.641 62.100 -0.442 0.000 0.980 14 T CB -0.050 68.661 68.868 -0.262 0.000 0.924 14 T HN 0.358 nan 8.240 nan 0.000 0.456 15 F N 2.294 122.006 119.950 -0.397 0.000 2.459 15 F HA 0.249 4.772 4.527 -0.006 0.000 0.346 15 F C 1.746 177.448 175.800 -0.163 0.000 1.128 15 F CA -0.231 57.652 58.000 -0.195 0.000 1.268 15 F CB 0.860 39.844 39.000 -0.027 0.000 1.161 15 F HN 0.532 nan 8.300 nan 0.000 0.583 16 K N 0.131 120.554 120.400 0.039 0.000 2.166 16 K HA -0.042 4.290 4.320 0.021 0.000 0.201 16 K C 0.027 176.671 176.600 0.073 0.000 1.052 16 K CA 0.831 57.124 56.287 0.010 0.000 0.969 16 K CB 0.113 32.603 32.500 -0.018 0.000 0.761 16 K HN 0.393 nan 8.250 nan 0.000 0.459 17 D N 1.095 121.591 120.400 0.160 0.000 2.477 17 D HA 0.067 4.720 4.640 0.021 0.000 0.239 17 D C 0.370 176.758 176.300 0.146 0.000 1.102 17 D CA -0.124 53.957 54.000 0.136 0.000 0.901 17 D CB 0.816 41.693 40.800 0.128 0.000 1.026 17 D HN -0.177 nan 8.370 nan 0.000 0.515 18 K N 1.147 121.580 120.400 0.054 0.000 2.280 18 K HA -0.102 4.231 4.320 0.021 0.000 0.202 18 K C 1.761 178.301 176.600 -0.099 0.000 1.047 18 K CA 0.629 56.885 56.287 -0.052 0.000 0.942 18 K CB -0.384 32.091 32.500 -0.042 0.000 0.739 18 K HN 0.441 nan 8.250 nan 0.000 0.457 19 S N 0.958 116.639 115.700 -0.032 0.000 2.428 19 S HA -0.087 4.395 4.470 0.021 0.000 0.230 19 S C 1.987 176.564 174.600 -0.038 0.000 1.014 19 S CA 0.518 58.702 58.200 -0.026 0.000 0.957 19 S CB -0.309 62.895 63.200 0.006 0.000 0.784 19 S HN 0.166 nan 8.310 nan 0.000 0.499 20 L N 0.893 122.108 121.223 -0.013 0.000 2.093 20 L HA 0.209 4.562 4.340 0.021 0.000 0.208 20 L C 2.204 178.991 176.870 -0.138 0.000 1.085 20 L CA 1.350 56.203 54.840 0.022 0.000 0.755 20 L CB -0.879 41.295 42.059 0.192 0.000 0.904 20 L HN 0.435 nan 8.230 nan 0.000 0.435 21 L N 0.142 121.071 121.223 -0.490 0.000 2.056 21 L HA -0.165 4.188 4.340 0.021 0.000 0.207 21 L C 2.469 179.111 176.870 -0.381 0.000 1.078 21 L CA 2.129 56.459 54.840 -0.849 0.000 0.749 21 L CB -0.904 40.315 42.059 -1.399 0.000 0.901 21 L HN 0.626 nan 8.230 nan 0.000 0.433 22 E N -0.854 119.203 120.200 -0.239 0.000 2.285 22 E HA -0.241 4.121 4.350 0.021 0.000 0.194 22 E C 2.051 178.628 176.600 -0.038 0.000 0.997 22 E CA 0.824 57.152 56.400 -0.120 0.000 0.845 22 E CB -0.427 29.224 29.700 -0.081 0.000 0.782 22 E HN 0.565 nan 8.360 nan 0.000 0.491 23 K N 1.233 121.619 120.400 -0.022 0.000 2.025 23 K HA -0.096 4.236 4.320 0.021 0.000 0.207 23 K C 2.255 178.922 176.600 0.111 0.000 1.049 23 K CA 1.200 57.514 56.287 0.045 0.000 0.933 23 K CB -0.219 32.302 32.500 0.034 0.000 0.714 23 K HN 0.167 nan 8.250 nan 0.000 0.438 24 A N 1.069 123.926 122.820 0.062 0.000 1.978 24 A HA -0.118 4.214 4.320 0.021 0.000 0.220 24 A C 1.941 179.609 177.584 0.140 0.000 1.170 24 A CA 1.271 53.366 52.037 0.097 0.000 0.636 24 A CB -0.438 18.552 19.000 -0.017 0.000 0.810 24 A HN 0.342 nan 8.150 nan 0.000 0.448 25 L N -0.502 120.771 121.223 0.083 0.000 2.558 25 L HA 0.050 4.402 4.340 0.021 0.000 0.225 25 L C 0.093 177.082 176.870 0.199 0.000 1.128 25 L CA 0.120 55.023 54.840 0.105 0.000 0.868 25 L CB -0.083 41.982 42.059 0.010 0.000 1.006 25 L HN 0.124 nan 8.230 nan 0.000 0.454 26 T N -0.140 114.553 114.554 0.231 0.000 2.733 26 T HA 0.170 4.533 4.350 0.021 0.000 0.294 26 T C -0.131 174.658 174.700 0.148 0.000 0.956 26 T CA -0.333 61.865 62.100 0.163 0.000 0.987 26 T CB 0.722 69.652 68.868 0.104 0.000 0.920 26 T HN 0.086 nan 8.240 nan 0.000 0.470 27 H N 2.822 121.906 119.070 0.023 0.000 2.615 27 H HA 0.194 4.762 4.556 0.021 0.000 0.363 27 H C 1.275 176.490 175.328 -0.188 0.000 1.148 27 H CA -0.381 55.539 56.048 -0.215 0.000 1.401 27 H CB 1.304 31.072 29.762 0.009 0.000 1.461 27 H HN 0.429 nan 8.280 nan 0.000 0.588 28 V N 3.685 122.960 119.914 -1.064 0.000 2.568 28 V HA -0.272 3.860 4.120 0.021 0.000 0.253 28 V C 2.314 178.208 176.094 -0.333 0.000 1.072 28 V CA 2.646 64.397 62.300 -0.915 0.000 1.084 28 V CB -0.744 30.345 31.823 -1.224 0.000 0.676 28 V HN 0.878 nan 8.190 nan 0.000 0.469 29 S N -1.342 114.363 115.700 0.008 0.000 2.423 29 S HA -0.243 4.239 4.470 0.021 0.000 0.231 29 S C 1.956 176.644 174.600 0.147 0.000 1.014 29 S CA 1.709 60.010 58.200 0.169 0.000 0.965 29 S CB -0.696 62.696 63.200 0.320 0.000 0.785 29 S HN 0.778 nan 8.310 nan 0.000 0.495 30 Y N 1.872 122.211 120.300 0.065 0.000 2.397 30 Y HA 0.386 4.947 4.550 0.017 0.000 0.292 30 Y C 0.892 176.803 175.900 0.018 0.000 1.115 30 Y CA 0.682 58.809 58.100 0.046 0.000 1.208 30 Y CB 0.269 38.773 38.460 0.072 0.000 1.046 30 Y HN 0.384 nan 8.280 nan 0.000 0.552 31 S N 0.423 116.228 115.700 0.174 0.000 2.680 31 S HA 0.226 4.709 4.470 0.021 0.000 0.262 31 S C 0.068 174.708 174.600 0.067 0.000 1.138 31 S CA -0.802 57.462 58.200 0.105 0.000 1.072 31 S CB 0.482 63.812 63.200 0.217 0.000 1.097 31 S HN 0.424 nan 8.310 nan 0.000 0.468 32 K N 3.381 123.790 120.400 0.016 0.000 2.432 32 K HA 0.145 4.478 4.320 0.021 0.000 0.196 32 K C 1.023 177.710 176.600 0.145 0.000 1.038 32 K CA 0.483 56.777 56.287 0.011 0.000 0.986 32 K CB 0.072 32.553 32.500 -0.031 0.000 0.782 32 K HN 0.427 nan 8.250 nan 0.000 0.485 33 K N 0.427 120.898 120.400 0.120 0.000 2.335 33 K HA 0.110 4.443 4.320 0.021 0.000 0.195 33 K C -0.043 176.594 176.600 0.061 0.000 1.058 33 K CA 0.284 56.620 56.287 0.082 0.000 0.988 33 K CB 0.695 33.218 32.500 0.039 0.000 0.880 33 K HN 0.031 nan 8.250 nan 0.000 0.513 34 E N 1.472 121.729 120.200 0.096 0.000 3.108 34 E HA 0.132 4.495 4.350 0.021 0.000 0.228 34 E C -1.162 175.489 176.600 0.085 0.000 1.176 34 E CA -0.220 56.207 56.400 0.044 0.000 0.881 34 E CB 0.791 30.524 29.700 0.056 0.000 1.354 34 E HN 0.390 nan 8.360 nan 0.000 0.400 35 H N -1.995 117.054 119.070 -0.034 0.000 2.855 35 H HA 0.335 4.906 4.556 0.025 0.000 0.363 35 H C 0.663 175.965 175.328 -0.044 0.000 1.185 35 H CA -1.019 54.969 56.048 -0.099 0.000 1.174 35 H CB 0.374 29.975 29.762 -0.269 0.000 1.857 35 H HN 0.129 nan 8.280 nan 0.000 0.565 36 Y N -1.037 119.341 120.300 0.130 0.000 2.616 36 Y HA 0.071 4.631 4.550 0.016 0.000 0.296 36 Y C 1.863 177.815 175.900 0.087 0.000 1.154 36 Y CA 0.581 58.730 58.100 0.081 0.000 1.325 36 Y CB -0.628 37.900 38.460 0.113 0.000 1.007 36 Y HN 0.851 nan 8.280 nan 0.000 0.542 37 E N 1.072 121.401 120.200 0.215 0.000 2.068 37 E HA -0.254 4.108 4.350 0.021 0.000 0.207 37 E C 1.552 178.272 176.600 0.199 0.000 1.032 37 E CA 2.757 59.308 56.400 0.251 0.000 0.839 37 E CB -0.159 29.645 29.700 0.173 0.000 0.758 37 E HN 0.572 nan 8.360 nan 0.000 0.457 38 T N 1.053 115.650 114.554 0.071 0.000 2.867 38 T HA -0.081 4.281 4.350 0.021 0.000 0.268 38 T C 1.866 176.685 174.700 0.198 0.000 1.057 38 T CA 0.959 63.122 62.100 0.105 0.000 1.136 38 T CB -0.111 68.769 68.868 0.019 0.000 0.874 38 T HN 0.153 nan 8.240 nan 0.000 0.466 39 L N 0.725 122.055 121.223 0.177 0.000 2.141 39 L HA -0.028 4.325 4.340 0.021 0.000 0.209 39 L C 2.861 179.845 176.870 0.190 0.000 1.094 39 L CA 1.151 56.098 54.840 0.179 0.000 0.763 39 L CB -0.463 41.692 42.059 0.161 0.000 0.908 39 L HN 0.283 nan 8.230 nan 0.000 0.437 40 E N 0.332 120.675 120.200 0.237 0.000 2.077 40 E HA -0.271 4.092 4.350 0.021 0.000 0.193 40 E C 2.179 178.911 176.600 0.220 0.000 0.989 40 E CA 1.384 57.913 56.400 0.215 0.000 0.800 40 E CB -0.094 29.779 29.700 0.287 0.000 0.746 40 E HN 0.361 nan 8.360 nan 0.000 0.452 41 F N 1.447 121.458 119.950 0.103 0.000 2.091 41 F HA -0.253 4.284 4.527 0.017 0.000 0.299 41 F C 2.191 178.018 175.800 0.046 0.000 1.103 41 F CA 1.522 59.565 58.000 0.072 0.000 1.228 41 F CB -0.485 38.552 39.000 0.061 0.000 0.984 41 F HN 0.131 nan 8.300 nan 0.000 0.477 42 L N 0.537 121.822 121.223 0.103 0.000 2.056 42 L HA 0.090 4.442 4.340 0.021 0.000 0.207 42 L C 2.464 179.278 176.870 -0.092 0.000 1.078 42 L CA 2.230 57.056 54.840 -0.024 0.000 0.749 42 L CB -1.656 40.468 42.059 0.108 0.000 0.901 42 L HN 0.187 nan 8.230 nan 0.000 0.433 43 G N -0.773 108.019 108.800 -0.012 0.000 2.422 43 G HA2 -0.375 3.597 3.960 0.021 0.000 0.218 43 G HA3 -0.375 3.597 3.960 0.021 0.000 0.218 43 G C 1.487 176.325 174.900 -0.105 0.000 1.146 43 G CA 0.898 45.972 45.100 -0.043 0.000 0.769 43 G HN 0.621 nan 8.290 nan 0.000 0.547 44 N N 0.479 119.146 118.700 -0.055 0.000 2.069 44 N HA -0.079 4.674 4.740 0.021 0.000 0.191 44 N C 2.522 177.945 175.510 -0.144 0.000 1.031 44 N CA 1.225 54.258 53.050 -0.028 0.000 0.852 44 N CB -0.207 38.271 38.487 -0.015 0.000 1.018 44 N HN 0.272 nan 8.380 nan 0.000 0.423 45 A N 0.906 123.578 122.820 -0.247 0.000 1.877 45 A HA -0.120 4.212 4.320 0.021 0.000 0.216 45 A C 2.126 179.522 177.584 -0.313 0.000 1.186 45 A CA 1.009 52.884 52.037 -0.270 0.000 0.620 45 A CB -0.955 17.852 19.000 -0.321 0.000 0.822 45 A HN 0.391 nan 8.150 nan 0.000 0.443 46 L N -0.050 120.927 121.223 -0.410 0.000 1.970 46 L HA -0.159 4.194 4.340 0.021 0.000 0.212 46 L C 2.464 178.649 176.870 -1.142 0.000 1.071 46 L CA 2.157 56.581 54.840 -0.693 0.000 0.751 46 L CB -0.517 41.161 42.059 -0.634 0.000 0.889 46 L HN 0.175 nan 8.230 nan 0.000 0.432 47 V N -0.056 119.354 119.914 -0.840 0.000 2.427 47 V HA -0.276 3.856 4.120 0.021 0.000 0.248 47 V C 2.359 178.193 176.094 -0.434 0.000 1.051 47 V CA 1.741 63.551 62.300 -0.817 0.000 1.048 47 V CB -0.998 30.577 31.823 -0.412 0.000 0.666 47 V HN 0.623 nan 8.190 nan 0.000 0.456 48 N N 0.388 118.952 118.700 -0.228 0.000 2.104 48 N HA -0.246 4.507 4.740 0.021 0.000 0.190 48 N C 1.686 177.151 175.510 -0.074 0.000 1.024 48 N CA 1.853 54.855 53.050 -0.080 0.000 0.853 48 N CB -0.358 38.093 38.487 -0.061 0.000 1.008 48 N HN 0.450 nan 8.380 nan 0.000 0.424 49 F N 0.365 120.125 119.950 -0.317 0.000 2.102 49 F HA -0.060 4.479 4.527 0.019 0.000 0.298 49 F C 1.560 177.329 175.800 -0.051 0.000 1.105 49 F CA 1.190 59.060 58.000 -0.217 0.000 1.239 49 F CB -0.805 38.019 39.000 -0.294 0.000 0.991 49 F HN -0.031 nan 8.300 nan 0.000 0.474 50 F N 0.742 120.289 119.950 -0.671 0.000 2.126 50 F HA -0.157 4.380 4.527 0.018 0.000 0.299 50 F C 2.495 178.169 175.800 -0.211 0.000 1.096 50 F CA 1.013 58.603 58.000 -0.684 0.000 1.255 50 F CB -1.590 36.875 39.000 -0.892 0.000 0.997 50 F HN 0.044 nan 8.300 nan 0.000 0.479 51 I N -0.889 119.712 120.570 0.052 0.000 2.233 51 I HA -0.215 3.968 4.170 0.021 0.000 0.243 51 I C 2.327 178.487 176.117 0.071 0.000 1.093 51 I CA 0.696 62.073 61.300 0.129 0.000 1.380 51 I CB -0.492 37.596 38.000 0.147 0.000 1.067 51 I HN -0.113 nan 8.210 nan 0.000 0.413 52 V N 0.758 120.695 119.914 0.039 0.000 2.343 52 V HA -0.332 3.800 4.120 0.021 0.000 0.247 52 V C 2.230 178.360 176.094 0.061 0.000 1.051 52 V CA 2.247 64.578 62.300 0.051 0.000 1.036 52 V CB -0.622 31.245 31.823 0.074 0.000 0.654 52 V HN 0.453 nan 8.190 nan 0.000 0.451 53 D N -0.052 120.371 120.400 0.038 0.000 2.123 53 D HA -0.165 4.487 4.640 0.021 0.000 0.196 53 D C 2.045 178.386 176.300 0.068 0.000 0.992 53 D CA 1.474 55.502 54.000 0.046 0.000 0.833 53 D CB -0.160 40.605 40.800 -0.058 0.000 0.954 53 D HN 0.380 nan 8.370 nan 0.000 0.455 54 L N -0.397 120.879 121.223 0.089 0.000 2.044 54 L HA -0.119 4.234 4.340 0.021 0.000 0.205 54 L C 2.445 179.422 176.870 0.178 0.000 1.075 54 L CA 0.357 55.280 54.840 0.138 0.000 0.747 54 L CB -0.439 41.651 42.059 0.052 0.000 0.903 54 L HN 0.162 nan 8.230 nan 0.000 0.435 55 L N -0.182 121.106 121.223 0.108 0.000 2.013 55 L HA -0.199 4.153 4.340 0.021 0.000 0.212 55 L C 2.394 179.311 176.870 0.079 0.000 1.073 55 L CA 1.734 56.629 54.840 0.091 0.000 0.753 55 L CB -0.504 41.584 42.059 0.048 0.000 0.890 55 L HN -0.068 nan 8.230 nan 0.000 0.432 56 V N -0.666 119.278 119.914 0.050 0.000 2.490 56 V HA -0.298 3.834 4.120 0.021 0.000 0.250 56 V C 2.483 178.554 176.094 -0.039 0.000 1.061 56 V CA 1.904 64.217 62.300 0.021 0.000 1.064 56 V CB -0.514 31.325 31.823 0.026 0.000 0.670 56 V HN 0.588 nan 8.190 nan 0.000 0.461 57 Q N -1.504 118.235 119.800 -0.102 0.000 2.123 57 Q HA -0.071 4.282 4.340 0.021 0.000 0.196 57 Q C 1.804 177.514 176.000 -0.483 0.000 0.958 57 Q CA 1.502 57.093 55.803 -0.352 0.000 0.841 57 Q CB 0.004 28.382 28.738 -0.600 0.000 0.915 57 Q HN 0.743 nan 8.270 nan 0.000 0.455 58 Y N -0.299 119.998 120.300 -0.005 0.000 2.449 58 Y HA 0.222 4.785 4.550 0.020 0.000 0.254 58 Y C 0.863 176.778 175.900 0.025 0.000 1.140 58 Y CA -0.386 57.714 58.100 -0.000 0.000 1.272 58 Y CB 0.705 39.155 38.460 -0.017 0.000 1.114 58 Y HN -0.132 nan 8.280 nan 0.000 0.525 59 S N 3.213 119.004 115.700 0.152 0.000 2.537 59 S HA 0.023 4.506 4.470 0.021 0.000 0.286 59 S C -0.974 173.689 174.600 0.104 0.000 1.299 59 S CA -1.150 57.151 58.200 0.169 0.000 1.067 59 S CB 0.719 64.042 63.200 0.205 0.000 0.864 59 S HN 0.160 nan 8.310 nan 0.000 0.494 60 P HA -0.068 nan 4.420 nan 0.000 0.216 60 P C 0.044 177.281 177.300 -0.105 0.000 1.153 60 P CA 0.769 63.855 63.100 -0.023 0.000 0.844 60 P CB -0.058 31.612 31.700 -0.049 0.000 0.787 61 N N 0.489 119.062 118.700 -0.212 0.000 2.424 61 N HA 0.102 4.854 4.740 0.021 0.000 0.271 61 N C 0.101 175.609 175.510 -0.003 0.000 0.985 61 N CA -0.227 52.638 53.050 -0.308 0.000 0.921 61 N CB 0.979 38.875 38.487 -0.986 0.000 1.149 61 N HN -0.099 nan 8.380 nan 0.000 0.492 62 K N 2.296 122.702 120.400 0.010 0.000 2.440 62 K HA 0.222 4.555 4.320 0.021 0.000 0.206 62 K C -0.027 176.616 176.600 0.072 0.000 1.025 62 K CA -0.242 56.087 56.287 0.070 0.000 1.135 62 K CB 0.661 33.180 32.500 0.032 0.000 0.856 62 K HN 0.294 nan 8.250 nan 0.000 0.502 63 R N 1.249 121.793 120.500 0.075 0.000 2.491 63 R HA 0.030 4.383 4.340 0.021 0.000 0.283 63 R C 0.838 177.204 176.300 0.111 0.000 1.072 63 R CA 0.050 56.193 56.100 0.070 0.000 1.048 63 R CB 0.509 30.837 30.300 0.047 0.000 0.983 63 R HN 0.218 nan 8.270 nan 0.000 0.450 64 E N 1.686 121.927 120.200 0.068 0.000 2.097 64 E HA -0.212 4.150 4.350 0.021 0.000 0.196 64 E C 1.806 178.442 176.600 0.059 0.000 1.000 64 E CA 1.464 57.897 56.400 0.054 0.000 0.804 64 E CB -0.094 29.624 29.700 0.031 0.000 0.740 64 E HN 0.899 nan 8.360 nan 0.000 0.454 65 G N -0.135 108.707 108.800 0.071 0.000 2.559 65 G HA2 -0.208 3.764 3.960 0.021 0.000 0.216 65 G HA3 -0.208 3.764 3.960 0.021 0.000 0.216 65 G C 1.132 176.099 174.900 0.112 0.000 1.126 65 G CA 0.216 45.357 45.100 0.068 0.000 0.778 65 G HN 0.200 nan 8.290 nan 0.000 0.543 66 F N 0.076 120.015 119.950 -0.018 0.000 2.490 66 F HA 0.362 4.902 4.527 0.021 0.000 0.280 66 F C 2.278 178.067 175.800 -0.018 0.000 1.030 66 F CA 0.096 58.084 58.000 -0.021 0.000 1.367 66 F CB -0.088 38.901 39.000 -0.018 0.000 1.131 66 F HN -0.027 nan 8.300 nan 0.000 0.632 67 L N -0.248 121.010 121.223 0.058 0.000 2.042 67 L HA -0.223 4.130 4.340 0.021 0.000 0.210 67 L C 2.451 179.260 176.870 -0.101 0.000 1.076 67 L CA 1.609 56.426 54.840 -0.038 0.000 0.749 67 L CB -0.951 41.144 42.059 0.061 0.000 0.893 67 L HN 0.130 nan 8.230 nan 0.000 0.432 68 S N -0.253 115.410 115.700 -0.061 0.000 2.356 68 S HA -0.086 4.397 4.470 0.021 0.000 0.223 68 S C -0.341 174.200 174.600 -0.097 0.000 1.032 68 S CA 1.411 59.574 58.200 -0.062 0.000 1.005 68 S CB -1.040 62.140 63.200 -0.033 0.000 0.867 68 S HN 0.295 nan 8.310 nan 0.000 0.449 69 P HA -0.011 nan 4.420 nan 0.000 0.217 69 P C 1.551 178.747 177.300 -0.172 0.000 1.151 69 P CA 0.513 63.532 63.100 -0.134 0.000 0.828 69 P CB -0.003 31.614 31.700 -0.138 0.000 0.788 70 L N 0.463 121.513 121.223 -0.288 0.000 2.056 70 L HA -0.105 4.248 4.340 0.021 0.000 0.207 70 L C 2.231 179.001 176.870 -0.167 0.000 1.078 70 L CA 1.946 56.611 54.840 -0.291 0.000 0.749 70 L CB -1.161 40.584 42.059 -0.523 0.000 0.901 70 L HN -0.188 nan 8.230 nan 0.000 0.433 71 K N -0.575 119.734 120.400 -0.151 0.000 2.063 71 K HA -0.186 4.147 4.320 0.021 0.000 0.208 71 K C 1.966 178.496 176.600 -0.116 0.000 1.048 71 K CA 1.392 57.612 56.287 -0.112 0.000 0.928 71 K CB -0.234 32.222 32.500 -0.072 0.000 0.713 71 K HN 0.417 nan 8.250 nan 0.000 0.442 72 A N 0.531 123.293 122.820 -0.097 0.000 1.908 72 A HA -0.222 4.111 4.320 0.021 0.000 0.218 72 A C 2.072 179.593 177.584 -0.106 0.000 1.181 72 A CA 1.628 53.610 52.037 -0.091 0.000 0.627 72 A CB -0.890 18.071 19.000 -0.065 0.000 0.818 72 A HN 0.637 nan 8.150 nan 0.000 0.445 73 Y N 0.386 120.564 120.300 -0.204 0.000 2.220 73 Y HA -0.010 4.553 4.550 0.022 0.000 0.291 73 Y C 1.732 177.453 175.900 -0.298 0.000 1.129 73 Y CA 1.473 59.440 58.100 -0.221 0.000 1.161 73 Y CB -0.321 38.003 38.460 -0.227 0.000 0.997 73 Y HN 0.182 nan 8.280 nan 0.000 0.522 74 L N 1.118 122.034 121.223 -0.511 0.000 2.549 74 L HA -0.082 4.271 4.340 0.021 0.000 0.229 74 L C 1.371 178.060 176.870 -0.302 0.000 1.158 74 L CA 1.116 55.538 54.840 -0.698 0.000 0.842 74 L CB -0.496 41.298 42.059 -0.441 0.000 0.952 74 L HN 0.490 nan 8.230 nan 0.000 0.452 75 I N -4.334 116.016 120.570 -0.366 0.000 3.966 75 I HA 0.244 4.427 4.170 0.021 0.000 0.324 75 I C 0.745 176.337 176.117 -0.875 0.000 1.517 75 I CA -0.537 60.445 61.300 -0.530 0.000 1.117 75 I CB 0.304 38.200 38.000 -0.173 0.000 1.190 75 I HN 0.021 nan 8.210 nan 0.000 0.466 76 S N 0.083 115.378 115.700 -0.675 0.000 2.617 76 S HA 0.206 4.688 4.470 0.021 0.000 0.269 76 S C 1.075 175.345 174.600 -0.550 0.000 1.292 76 S CA -0.035 57.874 58.200 -0.484 0.000 1.010 76 S CB 1.978 65.007 63.200 -0.285 0.000 0.944 76 S HN 0.497 nan 8.310 nan 0.000 0.536 77 E N 0.949 120.972 120.200 -0.295 0.000 2.070 77 E HA -0.293 4.069 4.350 0.021 0.000 0.197 77 E C 1.781 178.322 176.600 -0.098 0.000 1.004 77 E CA 1.698 58.014 56.400 -0.140 0.000 0.805 77 E CB -0.263 29.414 29.700 -0.038 0.000 0.744 77 E HN 0.886 nan 8.360 nan 0.000 0.451 78 E N -0.493 119.657 120.200 -0.083 0.000 2.048 78 E HA -0.244 4.118 4.350 0.021 0.000 0.202 78 E C 1.943 178.510 176.600 -0.055 0.000 1.021 78 E CA 1.643 58.029 56.400 -0.023 0.000 0.825 78 E CB -0.327 29.417 29.700 0.073 0.000 0.756 78 E HN 0.335 nan 8.360 nan 0.000 0.454 79 F N 0.255 119.993 119.950 -0.354 0.000 2.171 79 F HA -0.193 4.347 4.527 0.021 0.000 0.300 79 F C 1.961 177.667 175.800 -0.158 0.000 1.090 79 F CA 1.112 58.897 58.000 -0.359 0.000 1.293 79 F CB -0.214 38.400 39.000 -0.643 0.000 1.013 79 F HN 0.084 nan 8.300 nan 0.000 0.486 80 F N 0.625 120.375 119.950 -0.333 0.000 2.134 80 F HA -0.195 4.346 4.527 0.023 0.000 0.299 80 F C 2.464 177.851 175.800 -0.689 0.000 1.097 80 F CA 1.082 58.717 58.000 -0.608 0.000 1.264 80 F CB -1.573 37.249 39.000 -0.297 0.000 1.001 80 F HN 0.068 nan 8.300 nan 0.000 0.479 81 N N 0.438 119.031 118.700 -0.177 0.000 2.166 81 N HA -0.159 4.594 4.740 0.021 0.000 0.186 81 N C 2.166 177.532 175.510 -0.241 0.000 1.019 81 N CA 0.660 53.610 53.050 -0.168 0.000 0.856 81 N CB -0.358 38.089 38.487 -0.066 0.000 0.993 81 N HN 0.193 nan 8.380 nan 0.000 0.426 82 L N 1.610 122.653 121.223 -0.300 0.000 2.046 82 L HA -0.098 4.255 4.340 0.021 0.000 0.208 82 L C 1.955 178.557 176.870 -0.447 0.000 1.077 82 L CA 1.378 56.022 54.840 -0.327 0.000 0.747 82 L CB -0.742 41.099 42.059 -0.362 0.000 0.896 82 L HN 0.172 nan 8.230 nan 0.000 0.432 83 L N -0.242 120.541 121.223 -0.733 0.000 2.217 83 L HA -0.079 4.274 4.340 0.021 0.000 0.211 83 L C 2.711 179.233 176.870 -0.581 0.000 1.107 83 L CA 0.791 55.127 54.840 -0.840 0.000 0.783 83 L CB -0.629 40.580 42.059 -1.416 0.000 0.919 83 L HN 0.282 nan 8.230 nan 0.000 0.442 84 A N -0.526 121.966 122.820 -0.547 0.000 2.066 84 A HA -0.168 4.164 4.320 0.021 0.000 0.218 84 A C 2.164 179.753 177.584 0.008 0.000 1.157 84 A CA 0.785 52.708 52.037 -0.189 0.000 0.670 84 A CB -0.247 18.651 19.000 -0.171 0.000 0.804 84 A HN 0.430 nan 8.150 nan 0.000 0.453 85 Q N -0.163 119.616 119.800 -0.035 0.000 2.062 85 Q HA -0.292 4.060 4.340 0.021 0.000 0.209 85 Q C 2.090 178.145 176.000 0.092 0.000 0.996 85 Q CA 2.110 57.935 55.803 0.036 0.000 0.859 85 Q CB -0.320 28.416 28.738 -0.003 0.000 0.920 85 Q HN 0.728 nan 8.270 nan 0.000 0.415 86 K N 0.715 121.174 120.400 0.099 0.000 2.173 86 K HA -0.179 4.154 4.320 0.021 0.000 0.207 86 K C 1.734 178.430 176.600 0.161 0.000 1.046 86 K CA 1.126 57.493 56.287 0.133 0.000 0.929 86 K CB -0.022 32.587 32.500 0.181 0.000 0.720 86 K HN 0.208 nan 8.250 nan 0.000 0.453 87 L N 0.223 121.566 121.223 0.200 0.000 2.477 87 L HA 0.066 4.418 4.340 0.021 0.000 0.220 87 L C 0.034 177.048 176.870 0.240 0.000 1.106 87 L CA 0.224 55.191 54.840 0.212 0.000 0.851 87 L CB -0.115 42.095 42.059 0.252 0.000 0.994 87 L HN 0.203 nan 8.230 nan 0.000 0.462 88 E N -0.001 120.311 120.200 0.186 0.000 2.360 88 E HA -0.253 4.110 4.350 0.021 0.000 0.238 88 E C 1.121 177.699 176.600 -0.036 0.000 1.186 88 E CA -0.001 56.443 56.400 0.074 0.000 0.719 88 E CB -1.769 27.925 29.700 -0.009 0.000 1.236 88 E HN 0.491 nan 8.360 nan 0.000 0.386 89 L N 0.326 121.645 121.223 0.159 0.000 2.081 89 L HA -0.271 4.082 4.340 0.021 0.000 0.212 89 L C 2.781 179.669 176.870 0.030 0.000 1.080 89 L CA 2.135 57.105 54.840 0.216 0.000 0.754 89 L CB -1.000 41.172 42.059 0.188 0.000 0.893 89 L HN 0.560 nan 8.230 nan 0.000 0.433 90 H N 1.866 120.965 119.070 0.047 0.000 2.472 90 H HA -0.230 4.340 4.556 0.023 0.000 0.296 90 H C 1.389 176.659 175.328 -0.097 0.000 1.120 90 H CA 1.700 57.739 56.048 -0.015 0.000 1.250 90 H CB -0.439 29.308 29.762 -0.025 0.000 1.366 90 H HN 0.559 nan 8.280 nan 0.000 0.524 91 K N -1.067 118.874 120.400 -0.766 0.000 2.498 91 K HA 0.184 4.516 4.320 0.021 0.000 0.207 91 K C -0.211 175.913 176.600 -0.792 0.000 1.033 91 K CA -0.264 55.611 56.287 -0.687 0.000 1.138 91 K CB 0.320 32.332 32.500 -0.813 0.000 0.860 91 K HN 0.132 nan 8.250 nan 0.000 0.490 92 F N 0.594 120.466 119.950 -0.130 0.000 2.856 92 F HA 0.381 4.922 4.527 0.024 0.000 0.338 92 F C 0.586 176.335 175.800 -0.086 0.000 1.005 92 F CA -0.869 57.069 58.000 -0.102 0.000 1.155 92 F CB 0.420 39.359 39.000 -0.102 0.000 1.010 92 F HN -0.130 nan 8.300 nan 0.000 0.587 93 I N 2.802 123.428 120.570 0.093 0.000 2.618 93 I HA 0.070 4.252 4.170 0.021 0.000 0.284 93 I C 0.193 176.302 176.117 -0.013 0.000 1.146 93 I CA 0.276 61.616 61.300 0.067 0.000 1.425 93 I CB 0.473 38.531 38.000 0.097 0.000 1.383 93 I HN -0.064 nan 8.210 nan 0.000 0.562 94 R N 7.553 128.007 120.500 -0.076 0.000 2.265 94 R HA 0.684 5.036 4.340 0.021 0.000 0.328 94 R C -0.696 175.550 176.300 -0.089 0.000 0.969 94 R CA -0.547 55.377 56.100 -0.293 0.000 0.832 94 R CB 1.764 31.560 30.300 -0.839 0.000 1.139 94 R HN 0.593 nan 8.270 nan 0.000 0.457 95 I N 1.048 121.642 120.570 0.040 0.000 3.102 95 I HA 0.330 4.513 4.170 0.021 0.000 0.310 95 I C -0.439 175.797 176.117 0.198 0.000 1.246 95 I CA -0.658 60.732 61.300 0.150 0.000 0.979 95 I CB 2.265 40.267 38.000 0.002 0.000 1.267 95 I HN 0.479 nan 8.210 nan 0.000 0.451 96 K N 2.604 123.108 120.400 0.173 0.000 2.469 96 K HA 0.335 4.667 4.320 0.021 0.000 0.228 96 K C 0.071 176.706 176.600 0.057 0.000 1.266 96 K CA -0.122 56.239 56.287 0.124 0.000 0.775 96 K CB 0.179 32.745 32.500 0.109 0.000 1.582 96 K HN 0.392 nan 8.250 nan 0.000 0.415 97 R N 2.125 122.657 120.500 0.052 0.000 4.164 97 R HA 0.328 4.680 4.340 0.021 0.000 0.195 97 R C 0.230 176.526 176.300 -0.007 0.000 1.712 97 R CA 0.057 56.173 56.100 0.027 0.000 1.457 97 R CB -0.416 29.907 30.300 0.038 0.000 1.387 97 R HN 0.538 nan 8.270 nan 0.000 0.785 98 G N -0.078 108.707 108.800 -0.025 0.000 2.321 98 G HA2 0.064 4.036 3.960 0.021 0.000 0.298 98 G HA3 0.064 4.036 3.960 0.021 0.000 0.298 98 G C -1.692 173.181 174.900 -0.045 0.000 1.385 98 G CA -0.910 44.157 45.100 -0.054 0.000 0.856 98 G HN 0.167 nan 8.290 nan 0.000 0.584 99 K N -0.103 120.274 120.400 -0.039 0.000 2.259 99 K HA 0.622 4.955 4.320 0.021 0.000 0.252 99 K C 0.284 176.874 176.600 -0.017 0.000 0.936 99 K CA -1.034 55.242 56.287 -0.018 0.000 0.810 99 K CB 1.337 33.834 32.500 -0.006 0.000 1.143 99 K HN 0.370 nan 8.250 nan 0.000 0.427 100 I N 5.237 125.809 120.570 0.004 0.000 2.668 100 I HA -0.105 4.077 4.170 0.021 0.000 0.309 100 I C 0.380 176.516 176.117 0.032 0.000 1.195 100 I CA -0.272 61.045 61.300 0.028 0.000 1.919 100 I CB -1.474 36.562 38.000 0.060 0.000 1.551 100 I HN 0.584 nan 8.210 nan 0.000 0.908 101 N N 3.445 122.161 118.700 0.028 0.000 2.374 101 N HA 0.049 4.801 4.740 0.021 0.000 0.284 101 N C 0.662 176.199 175.510 0.045 0.000 1.280 101 N CA -0.322 52.746 53.050 0.031 0.000 0.963 101 N CB 0.392 38.897 38.487 0.030 0.000 1.141 101 N HN 0.263 nan 8.380 nan 0.000 0.565 102 E N -1.551 118.673 120.200 0.040 0.000 2.347 102 E HA -0.074 4.289 4.350 0.021 0.000 0.196 102 E C 0.993 177.632 176.600 0.065 0.000 1.008 102 E CA 1.064 57.491 56.400 0.044 0.000 0.852 102 E CB -0.290 29.427 29.700 0.028 0.000 0.783 102 E HN 0.633 nan 8.360 nan 0.000 0.505 103 T N 1.664 116.262 114.554 0.074 0.000 2.770 103 T HA -0.069 4.293 4.350 0.021 0.000 0.263 103 T C 1.912 176.691 174.700 0.131 0.000 1.039 103 T CA 0.521 62.681 62.100 0.100 0.000 1.142 103 T CB 0.035 68.965 68.868 0.104 0.000 0.868 103 T HN 0.058 nan 8.240 nan 0.000 0.435 104 I N 1.346 121.995 120.570 0.132 0.000 2.163 104 I HA -0.104 4.078 4.170 0.021 0.000 0.243 104 I C 2.364 178.540 176.117 0.099 0.000 1.085 104 I CA 1.328 62.728 61.300 0.166 0.000 1.347 104 I CB -1.194 36.892 38.000 0.142 0.000 1.044 104 I HN 0.279 nan 8.210 nan 0.000 0.408 105 I N 0.846 121.472 120.570 0.095 0.000 2.163 105 I HA -0.231 3.951 4.170 0.021 0.000 0.243 105 I C 2.712 178.904 176.117 0.125 0.000 1.085 105 I CA 1.680 63.037 61.300 0.095 0.000 1.347 105 I CB -0.918 37.131 38.000 0.081 0.000 1.044 105 I HN 0.239 nan 8.210 nan 0.000 0.408 106 G N 0.388 109.275 108.800 0.146 0.000 2.418 106 G HA2 -0.229 3.744 3.960 0.021 0.000 0.217 106 G HA3 -0.229 3.744 3.960 0.021 0.000 0.217 106 G C 1.276 176.346 174.900 0.284 0.000 1.158 106 G CA 0.910 46.169 45.100 0.264 0.000 0.771 106 G HN 0.295 nan 8.290 nan 0.000 0.545 107 D N 0.185 120.667 120.400 0.136 0.000 2.144 107 D HA -0.064 4.589 4.640 0.021 0.000 0.200 107 D C 2.718 178.886 176.300 -0.219 0.000 0.978 107 D CA 0.522 54.534 54.000 0.021 0.000 0.833 107 D CB -0.288 40.534 40.800 0.037 0.000 0.961 107 D HN 0.199 nan 8.370 nan 0.000 0.470 108 V N 0.926 120.659 119.914 -0.302 0.000 2.515 108 V HA -0.196 3.936 4.120 0.021 0.000 0.250 108 V C 2.084 178.143 176.094 -0.058 0.000 1.058 108 V CA 0.930 63.033 62.300 -0.328 0.000 1.064 108 V CB -0.491 31.229 31.823 -0.171 0.000 0.675 108 V HN 0.069 nan 8.190 nan 0.000 0.461 109 F N 1.511 121.422 119.950 -0.065 0.000 2.102 109 F HA -0.171 4.372 4.527 0.025 0.000 0.298 109 F C 2.322 178.172 175.800 0.083 0.000 1.105 109 F CA 2.077 60.081 58.000 0.006 0.000 1.239 109 F CB -0.179 38.813 39.000 -0.014 0.000 0.991 109 F HN 0.239 nan 8.300 nan 0.000 0.474 110 E N 0.238 120.488 120.200 0.083 0.000 2.047 110 E HA -0.169 4.194 4.350 0.021 0.000 0.191 110 E C 2.379 178.987 176.600 0.012 0.000 0.987 110 E CA 1.058 57.477 56.400 0.031 0.000 0.799 110 E CB -0.513 29.278 29.700 0.152 0.000 0.752 110 E HN 0.470 nan 8.360 nan 0.000 0.449 111 A N 1.464 124.277 122.820 -0.012 0.000 1.972 111 A HA -0.140 4.193 4.320 0.021 0.000 0.219 111 A C 2.172 179.746 177.584 -0.016 0.000 1.169 111 A CA 0.826 52.873 52.037 0.018 0.000 0.635 111 A CB -0.589 18.416 19.000 0.010 0.000 0.810 111 A HN 0.223 nan 8.150 nan 0.000 0.446 112 L N -2.037 119.106 121.223 -0.134 0.000 2.083 112 L HA -0.194 4.159 4.340 0.021 0.000 0.209 112 L C 2.399 179.055 176.870 -0.356 0.000 1.083 112 L CA 1.430 56.113 54.840 -0.262 0.000 0.752 112 L CB -0.228 41.584 42.059 -0.410 0.000 0.899 112 L HN 0.689 nan 8.230 nan 0.000 0.433 113 W N -1.032 120.203 121.300 -0.109 0.000 2.436 113 W HA -0.067 4.609 4.660 0.026 0.000 0.284 113 W C 2.545 179.082 176.519 0.031 0.000 1.225 113 W CA 0.743 58.054 57.345 -0.056 0.000 1.271 113 W CB -0.187 29.182 29.460 -0.151 0.000 1.114 113 W HN 0.166 nan 8.180 nan 0.000 0.559 114 A N 0.440 123.378 122.820 0.197 0.000 1.930 114 A HA -0.049 4.284 4.320 0.021 0.000 0.217 114 A C 2.054 179.790 177.584 0.252 0.000 1.175 114 A CA 2.049 54.217 52.037 0.218 0.000 0.627 114 A CB -1.188 17.908 19.000 0.159 0.000 0.815 114 A HN 0.169 nan 8.150 nan 0.000 0.443 115 A N -0.415 122.524 122.820 0.199 0.000 1.877 115 A HA -0.038 4.295 4.320 0.021 0.000 0.216 115 A C 2.239 179.977 177.584 0.258 0.000 1.186 115 A CA 1.881 54.087 52.037 0.281 0.000 0.620 115 A CB -1.061 18.131 19.000 0.320 0.000 0.822 115 A HN 0.392 nan 8.150 nan 0.000 0.443 116 V N -1.110 118.872 119.914 0.113 0.000 2.287 116 V HA -0.307 3.826 4.120 0.021 0.000 0.248 116 V C 2.374 178.413 176.094 -0.092 0.000 1.053 116 V CA 2.282 64.420 62.300 -0.270 0.000 1.027 116 V CB -1.107 30.527 31.823 -0.315 0.000 0.646 116 V HN 0.722 nan 8.190 nan 0.000 0.447 117 Y N 0.701 121.010 120.300 0.015 0.000 2.081 117 Y HA -0.285 4.284 4.550 0.031 0.000 0.280 117 Y C 2.250 178.167 175.900 0.028 0.000 1.163 117 Y CA 1.920 60.058 58.100 0.065 0.000 1.135 117 Y CB -0.449 38.081 38.460 0.118 0.000 0.970 117 Y HN 0.200 nan 8.280 nan 0.000 0.498 118 I N 0.089 120.607 120.570 -0.087 0.000 2.179 118 I HA -0.288 3.895 4.170 0.021 0.000 0.242 118 I C 2.183 178.228 176.117 -0.120 0.000 1.088 118 I CA 1.987 63.173 61.300 -0.189 0.000 1.357 118 I CB -0.531 37.467 38.000 -0.005 0.000 1.051 118 I HN 0.238 nan 8.210 nan 0.000 0.409 119 D N 0.552 120.927 120.400 -0.043 0.000 2.182 119 D HA -0.178 4.474 4.640 0.021 0.000 0.201 119 D C 2.005 178.269 176.300 -0.060 0.000 0.986 119 D CA 1.377 55.361 54.000 -0.026 0.000 0.847 119 D CB 0.092 40.836 40.800 -0.093 0.000 0.942 119 D HN 0.298 nan 8.370 nan 0.000 0.467 120 S N -1.285 114.343 115.700 -0.119 0.000 2.701 120 S HA 0.258 4.741 4.470 0.021 0.000 0.220 120 S C 1.443 175.951 174.600 -0.153 0.000 0.954 120 S CA 0.292 58.410 58.200 -0.136 0.000 0.936 120 S CB -0.051 63.041 63.200 -0.180 0.000 0.777 120 S HN 0.416 nan 8.310 nan 0.000 0.518 121 G N 2.072 110.778 108.800 -0.157 0.000 2.212 121 G HA2 -0.287 3.685 3.960 0.021 0.000 0.255 121 G HA3 -0.287 3.685 3.960 0.021 0.000 0.255 121 G C 0.168 174.933 174.900 -0.224 0.000 1.062 121 G CA -0.248 44.758 45.100 -0.157 0.000 0.815 121 G HN 0.581 nan 8.290 nan 0.000 0.497 122 R N -0.990 119.254 120.500 -0.426 0.000 3.205 122 R HA -0.180 4.173 4.340 0.021 0.000 0.249 122 R C -0.360 175.790 176.300 -0.251 0.000 0.937 122 R CA 1.113 56.722 56.100 -0.818 0.000 0.641 122 R CB -1.176 28.763 30.300 -0.601 0.000 1.114 122 R HN 0.492 nan 8.270 nan 0.000 0.451 123 D N -0.038 120.342 120.400 -0.034 0.000 2.499 123 D HA 0.346 4.999 4.640 0.021 0.000 0.225 123 D C 1.105 177.629 176.300 0.373 0.000 1.124 123 D CA 0.484 54.583 54.000 0.166 0.000 0.938 123 D CB 0.868 41.729 40.800 0.101 0.000 1.014 123 D HN 0.341 nan 8.370 nan 0.000 0.517 124 A N 4.376 127.463 122.820 0.446 0.000 1.908 124 A HA -0.244 4.089 4.320 0.021 0.000 0.218 124 A C 1.928 179.640 177.584 0.213 0.000 1.181 124 A CA 1.151 53.413 52.037 0.375 0.000 0.627 124 A CB -0.234 18.940 19.000 0.289 0.000 0.818 124 A HN 0.509 nan 8.150 nan 0.000 0.445 125 N N -0.825 117.976 118.700 0.170 0.000 2.069 125 N HA -0.168 4.584 4.740 0.021 0.000 0.191 125 N C 1.470 176.987 175.510 0.011 0.000 1.031 125 N CA 1.688 54.783 53.050 0.074 0.000 0.852 125 N CB -0.730 37.815 38.487 0.096 0.000 1.018 125 N HN 0.555 nan 8.380 nan 0.000 0.423 126 F N 2.083 122.016 119.950 -0.027 0.000 2.075 126 F HA -0.170 4.371 4.527 0.023 0.000 0.297 126 F C 2.230 177.964 175.800 -0.109 0.000 1.113 126 F CA 1.474 59.442 58.000 -0.055 0.000 1.218 126 F CB -0.788 38.196 39.000 -0.027 0.000 0.984 126 F HN -0.046 nan 8.300 nan 0.000 0.472 127 T N 0.839 115.367 114.554 -0.043 0.000 2.746 127 T HA -0.230 4.133 4.350 0.021 0.000 0.267 127 T C 2.111 176.467 174.700 -0.574 0.000 1.039 127 T CA 1.603 63.628 62.100 -0.126 0.000 1.142 127 T CB -0.429 68.596 68.868 0.263 0.000 0.866 127 T HN 0.278 nan 8.240 nan 0.000 0.444 128 R N 0.874 120.869 120.500 -0.842 0.000 2.091 128 R HA -0.133 4.219 4.340 0.021 0.000 0.238 128 R C 2.255 177.786 176.300 -1.281 0.000 1.136 128 R CA 1.383 56.485 56.100 -1.663 0.000 0.959 128 R CB -0.063 29.499 30.300 -1.231 0.000 0.856 128 R HN 0.265 nan 8.270 nan 0.000 0.437 129 E N 0.951 120.697 120.200 -0.757 0.000 2.072 129 E HA -0.201 4.162 4.350 0.021 0.000 0.191 129 E C 2.045 178.385 176.600 -0.434 0.000 0.985 129 E CA 0.755 56.861 56.400 -0.489 0.000 0.801 129 E CB -0.418 29.092 29.700 -0.316 0.000 0.750 129 E HN 0.391 nan 8.360 nan 0.000 0.452 130 L N -0.019 120.874 121.223 -0.548 0.000 2.012 130 L HA -0.195 4.158 4.340 0.021 0.000 0.210 130 L C 2.424 179.125 176.870 -0.282 0.000 1.073 130 L CA 1.306 55.915 54.840 -0.385 0.000 0.748 130 L CB -0.274 41.565 42.059 -0.368 0.000 0.891 130 L HN 0.084 nan 8.230 nan 0.000 0.431 131 F N -0.640 118.916 119.950 -0.657 0.000 2.134 131 F HA -0.306 4.233 4.527 0.019 0.000 0.299 131 F C 2.200 177.777 175.800 -0.371 0.000 1.097 131 F CA 1.580 59.092 58.000 -0.814 0.000 1.264 131 F CB -0.239 38.049 39.000 -1.185 0.000 1.001 131 F HN 0.084 nan 8.300 nan 0.000 0.479 132 Y N 0.601 120.762 120.300 -0.231 0.000 2.263 132 Y HA -0.116 4.449 4.550 0.024 0.000 0.292 132 Y C 2.457 178.207 175.900 -0.250 0.000 1.130 132 Y CA 1.080 59.070 58.100 -0.182 0.000 1.179 132 Y CB -1.308 37.066 38.460 -0.143 0.000 0.998 132 Y HN 0.108 nan 8.280 nan 0.000 0.532 133 K N 0.251 120.586 120.400 -0.109 0.000 2.209 133 K HA -0.133 4.200 4.320 0.021 0.000 0.204 133 K C 1.696 178.151 176.600 -0.242 0.000 1.048 133 K CA 1.070 57.269 56.287 -0.147 0.000 0.940 133 K CB -0.201 32.213 32.500 -0.145 0.000 0.729 133 K HN 0.294 nan 8.250 nan 0.000 0.451 134 L N -1.031 119.917 121.223 -0.458 0.000 2.253 134 L HA 0.057 4.409 4.340 0.021 0.000 0.205 134 L C 0.978 177.379 176.870 -0.782 0.000 1.078 134 L CA 0.440 54.825 54.840 -0.758 0.000 0.805 134 L CB 0.175 41.454 42.059 -1.300 0.000 0.963 134 L HN 0.107 nan 8.230 nan 0.000 0.459 135 F N -1.708 118.077 119.950 -0.275 0.000 2.798 135 F HA 0.225 4.763 4.527 0.019 0.000 0.328 135 F C 1.875 177.588 175.800 -0.144 0.000 1.098 135 F CA -0.682 57.161 58.000 -0.262 0.000 1.172 135 F CB -0.271 38.440 39.000 -0.482 0.000 1.072 135 F HN -0.201 nan 8.300 nan 0.000 0.555 136 K N 1.667 122.067 120.400 0.000 0.000 2.001 136 K HA -0.282 4.051 4.320 0.021 0.000 0.214 136 K C 2.087 178.627 176.600 -0.100 0.000 1.050 136 K CA 2.318 58.548 56.287 -0.094 0.000 0.934 136 K CB -0.182 32.186 32.500 -0.220 0.000 0.718 136 K HN 0.375 nan 8.250 nan 0.000 0.443 137 E N 0.179 120.329 120.200 -0.084 0.000 2.085 137 E HA -0.232 4.130 4.350 0.021 0.000 0.194 137 E C 1.452 178.049 176.600 -0.006 0.000 0.994 137 E CA 1.811 58.168 56.400 -0.071 0.000 0.801 137 E CB -0.012 29.656 29.700 -0.054 0.000 0.743 137 E HN 0.385 nan 8.360 nan 0.000 0.453 138 D N 0.267 120.698 120.400 0.051 0.000 2.178 138 D HA -0.146 4.506 4.640 0.021 0.000 0.201 138 D C 2.074 178.496 176.300 0.204 0.000 0.980 138 D CA 0.973 55.038 54.000 0.107 0.000 0.842 138 D CB -0.083 40.773 40.800 0.093 0.000 0.948 138 D HN 0.371 nan 8.370 nan 0.000 0.472 139 I N 0.240 120.930 120.570 0.199 0.000 2.277 139 I HA -0.205 3.978 4.170 0.021 0.000 0.243 139 I C 2.126 178.285 176.117 0.071 0.000 1.094 139 I CA 0.355 61.790 61.300 0.225 0.000 1.393 139 I CB -0.041 38.089 38.000 0.217 0.000 1.078 139 I HN -0.080 nan 8.210 nan 0.000 0.417 140 L N 0.329 121.530 121.223 -0.036 0.000 2.127 140 L HA -0.219 4.134 4.340 0.021 0.000 0.211 140 L C 2.721 179.576 176.870 -0.025 0.000 1.089 140 L CA 1.659 56.435 54.840 -0.106 0.000 0.757 140 L CB -0.964 40.920 42.059 -0.291 0.000 0.899 140 L HN 0.207 nan 8.230 nan 0.000 0.434 141 S N -0.848 114.859 115.700 0.011 0.000 2.348 141 S HA -0.199 4.284 4.470 0.021 0.000 0.221 141 S C 2.182 176.822 174.600 0.068 0.000 1.033 141 S CA 1.286 59.509 58.200 0.039 0.000 1.010 141 S CB -0.234 62.999 63.200 0.056 0.000 0.891 141 S HN 0.445 nan 8.310 nan 0.000 0.442 142 A N 0.938 123.824 122.820 0.110 0.000 1.972 142 A HA 0.071 4.403 4.320 0.021 0.000 0.219 142 A C 2.116 179.726 177.584 0.043 0.000 1.169 142 A CA 1.297 53.397 52.037 0.105 0.000 0.635 142 A CB -0.675 18.413 19.000 0.147 0.000 0.810 142 A HN 0.643 nan 8.150 nan 0.000 0.446 143 I N -0.828 119.763 120.570 0.035 0.000 2.353 143 I HA -0.213 3.970 4.170 0.021 0.000 0.248 143 I C 2.493 178.669 176.117 0.098 0.000 1.119 143 I CA 1.619 62.950 61.300 0.052 0.000 1.417 143 I CB -0.170 37.870 38.000 0.067 0.000 1.078 143 I HN 0.356 nan 8.210 nan 0.000 0.421 144 K N 1.593 122.038 120.400 0.074 0.000 2.057 144 K HA -0.186 4.146 4.320 0.021 0.000 0.206 144 K C 1.390 178.034 176.600 0.074 0.000 1.050 144 K CA 1.566 57.896 56.287 0.073 0.000 0.935 144 K CB 0.048 32.574 32.500 0.044 0.000 0.715 144 K HN 0.447 nan 8.250 nan 0.000 0.439 145 E N -0.015 120.221 120.200 0.061 0.000 2.368 145 E HA 0.122 4.484 4.350 0.021 0.000 0.188 145 E C 0.172 176.801 176.600 0.047 0.000 1.061 145 E CA -0.404 56.025 56.400 0.049 0.000 0.933 145 E CB 0.471 30.192 29.700 0.035 0.000 1.091 145 E HN 0.219 nan 8.360 nan 0.000 0.458 146 G N 1.891 110.744 108.800 0.088 0.000 2.398 146 G HA2 0.109 4.081 3.960 0.021 0.000 0.246 146 G HA3 0.109 4.081 3.960 0.021 0.000 0.246 146 G C -0.436 174.543 174.900 0.131 0.000 1.289 146 G CA -0.505 44.631 45.100 0.060 0.000 0.869 146 G HN 0.180 nan 8.290 nan 0.000 0.543 147 R N 2.640 123.137 120.500 -0.004 0.000 2.549 147 R HA 0.272 4.624 4.340 0.021 0.000 0.291 147 R C -1.237 175.028 176.300 -0.058 0.000 1.164 147 R CA -0.519 55.609 56.100 0.048 0.000 0.973 147 R CB 1.652 31.956 30.300 0.007 0.000 1.210 147 R HN 0.362 nan 8.270 nan 0.000 0.422 148 V N 5.366 125.275 119.914 -0.009 0.000 2.572 148 V HA 0.155 4.288 4.120 0.021 0.000 0.291 148 V C 0.129 176.192 176.094 -0.052 0.000 1.039 148 V CA 0.224 62.480 62.300 -0.074 0.000 1.055 148 V CB 0.936 32.748 31.823 -0.019 0.000 0.969 148 V HN 0.685 nan 8.190 nan 0.000 0.482 149 K N 4.242 124.586 120.400 -0.094 0.000 2.507 149 K HA 0.598 4.930 4.320 0.021 0.000 0.252 149 K C -0.968 175.563 176.600 -0.115 0.000 0.943 149 K CA -0.954 55.274 56.287 -0.098 0.000 0.808 149 K CB 2.016 34.444 32.500 -0.120 0.000 1.142 149 K HN 0.394 nan 8.250 nan 0.000 0.426 150 K N 2.489 122.826 120.400 -0.105 0.000 2.202 150 K HA 0.054 4.386 4.320 0.021 0.000 0.264 150 K C -0.129 176.352 176.600 -0.199 0.000 1.010 150 K CA -0.486 55.733 56.287 -0.113 0.000 0.940 150 K CB 0.621 33.081 32.500 -0.068 0.000 0.983 150 K HN 0.763 nan 8.250 nan 0.000 0.475 151 D N 1.052 121.343 120.400 -0.182 0.000 2.312 151 D HA -0.020 4.633 4.640 0.021 0.000 0.248 151 D C 0.650 176.829 176.300 -0.201 0.000 1.086 151 D CA -0.260 53.580 54.000 -0.266 0.000 0.948 151 D CB 0.494 41.208 40.800 -0.143 0.000 1.162 151 D HN 0.409 nan 8.370 nan 0.000 0.446 152 Y N 0.544 120.849 120.300 0.009 0.000 2.128 152 Y HA -0.180 4.382 4.550 0.021 0.000 0.284 152 Y C 2.547 178.478 175.900 0.051 0.000 1.154 152 Y CA 1.189 59.307 58.100 0.029 0.000 1.149 152 Y CB -0.603 37.878 38.460 0.035 0.000 0.976 152 Y HN 0.387 nan 8.280 nan 0.000 0.505 153 K N -0.689 119.820 120.400 0.182 0.000 2.103 153 K HA -0.158 4.175 4.320 0.021 0.000 0.207 153 K C 2.021 178.693 176.600 0.120 0.000 1.048 153 K CA 1.912 58.289 56.287 0.151 0.000 0.930 153 K CB -0.429 32.081 32.500 0.016 0.000 0.716 153 K HN 0.295 nan 8.250 nan 0.000 0.444 154 T N 1.599 116.189 114.554 0.061 0.000 2.737 154 T HA -0.057 4.305 4.350 0.021 0.000 0.265 154 T C 1.942 176.675 174.700 0.055 0.000 1.038 154 T CA 1.003 63.128 62.100 0.042 0.000 1.144 154 T CB -0.165 68.704 68.868 0.002 0.000 0.866 154 T HN 0.117 nan 8.240 nan 0.000 0.434 155 I N 0.873 121.479 120.570 0.059 0.000 2.163 155 I HA -0.179 4.003 4.170 0.021 0.000 0.243 155 I C 2.358 178.524 176.117 0.082 0.000 1.085 155 I CA 0.950 62.290 61.300 0.066 0.000 1.347 155 I CB -0.422 37.634 38.000 0.094 0.000 1.044 155 I HN 0.165 nan 8.210 nan 0.000 0.408 156 L N 1.331 122.626 121.223 0.120 0.000 1.989 156 L HA -0.276 4.076 4.340 0.021 0.000 0.211 156 L C 2.687 179.614 176.870 0.095 0.000 1.071 156 L CA 2.276 57.183 54.840 0.112 0.000 0.749 156 L CB -0.963 41.187 42.059 0.152 0.000 0.890 156 L HN 0.441 nan 8.230 nan 0.000 0.431 157 Q N -1.225 118.640 119.800 0.109 0.000 2.291 157 Q HA -0.197 4.155 4.340 0.021 0.000 0.205 157 Q C 1.644 177.682 176.000 0.063 0.000 0.970 157 Q CA 1.817 57.678 55.803 0.095 0.000 0.876 157 Q CB -0.524 28.277 28.738 0.106 0.000 0.935 157 Q HN 0.670 nan 8.270 nan 0.000 0.455 158 E N 0.694 120.922 120.200 0.046 0.000 2.216 158 E HA -0.029 4.333 4.350 0.021 0.000 0.192 158 E C 1.947 178.546 176.600 -0.001 0.000 0.988 158 E CA 0.718 57.130 56.400 0.021 0.000 0.834 158 E CB 0.047 29.757 29.700 0.016 0.000 0.772 158 E HN 0.481 nan 8.360 nan 0.000 0.479 159 I N 1.464 122.034 120.570 -0.001 0.000 2.193 159 I HA -0.222 3.961 4.170 0.021 0.000 0.240 159 I C 2.873 178.946 176.117 -0.074 0.000 1.084 159 I CA 1.612 62.883 61.300 -0.049 0.000 1.365 159 I CB -0.467 37.510 38.000 -0.039 0.000 1.064 159 I HN 0.183 nan 8.210 nan 0.000 0.410 160 T N -1.689 112.879 114.554 0.023 0.000 2.881 160 T HA -0.201 4.162 4.350 0.021 0.000 0.270 160 T C 1.700 176.470 174.700 0.117 0.000 1.068 160 T CA 1.081 63.265 62.100 0.139 0.000 1.131 160 T CB -0.325 68.697 68.868 0.257 0.000 0.871 160 T HN 0.387 nan 8.240 nan 0.000 0.479 161 Q N 0.198 120.034 119.800 0.059 0.000 2.311 161 Q HA 0.129 4.481 4.340 0.021 0.000 0.203 161 Q C 2.278 178.280 176.000 0.004 0.000 0.954 161 Q CA 0.687 56.520 55.803 0.050 0.000 0.885 161 Q CB -0.003 28.760 28.738 0.042 0.000 0.963 161 Q HN 0.578 nan 8.270 nan 0.000 0.471 162 K N 0.755 121.127 120.400 -0.046 0.000 2.067 162 K HA -0.062 4.271 4.320 0.021 0.000 0.203 162 K C 2.080 178.587 176.600 -0.155 0.000 1.048 162 K CA 0.483 56.719 56.287 -0.085 0.000 0.954 162 K CB 0.191 32.634 32.500 -0.094 0.000 0.737 162 K HN -0.061 nan 8.250 nan 0.000 0.444 163 R N -0.645 119.682 120.500 -0.289 0.000 2.055 163 R HA -0.069 4.284 4.340 0.021 0.000 0.228 163 R C 1.137 177.147 176.300 -0.484 0.000 1.143 163 R CA 1.514 57.275 56.100 -0.565 0.000 0.945 163 R CB 0.030 29.657 30.300 -1.121 0.000 0.841 163 R HN 0.314 nan 8.270 nan 0.000 0.429 164 W N 0.559 121.849 121.300 -0.017 0.000 3.008 164 W HA 0.307 4.979 4.660 0.021 0.000 0.355 164 W C -0.212 176.304 176.519 -0.004 0.000 1.095 164 W CA -0.457 56.883 57.345 -0.008 0.000 1.738 164 W CB 0.345 29.800 29.460 -0.007 0.000 1.091 164 W HN 0.141 nan 8.180 nan 0.000 0.574 165 K N 1.445 121.938 120.400 0.155 0.000 3.077 165 K HA -0.233 4.099 4.320 0.021 0.000 0.264 165 K C -0.255 176.418 176.600 0.123 0.000 1.008 165 K CA 1.012 57.362 56.287 0.105 0.000 0.740 165 K CB -1.399 31.146 32.500 0.076 0.000 1.273 165 K HN 0.346 nan 8.250 nan 0.000 0.477 166 E N -0.232 120.063 120.200 0.159 0.000 2.446 166 E HA 0.452 4.814 4.350 0.021 0.000 0.276 166 E C -0.741 175.927 176.600 0.112 0.000 0.969 166 E CA -1.172 55.301 56.400 0.121 0.000 0.800 166 E CB 1.877 31.645 29.700 0.113 0.000 1.341 166 E HN 0.093 nan 8.360 nan 0.000 0.460 167 R N 1.483 122.027 120.500 0.073 0.000 2.562 167 R HA 0.410 4.762 4.340 0.021 0.000 0.298 167 R C -2.353 173.960 176.300 0.023 0.000 0.961 167 R CA -1.921 54.220 56.100 0.067 0.000 0.881 167 R CB 1.203 31.546 30.300 0.071 0.000 1.159 167 R HN 0.320 nan 8.270 nan 0.000 0.450 168 P HA -0.039 nan 4.420 nan 0.000 0.267 168 P C -0.944 176.218 177.300 -0.230 0.000 1.200 168 P CA 0.137 63.143 63.100 -0.157 0.000 0.772 168 P CB 0.787 32.339 31.700 -0.248 0.000 0.855 169 E N 1.477 121.522 120.200 -0.258 0.000 2.134 169 E HA 0.242 4.605 4.350 0.021 0.000 0.278 169 E C -0.890 175.541 176.600 -0.281 0.000 0.959 169 E CA -0.461 55.837 56.400 -0.171 0.000 0.783 169 E CB 0.598 30.248 29.700 -0.084 0.000 1.095 169 E HN 0.404 nan 8.360 nan 0.000 0.399 170 Y N 2.093 122.402 120.300 0.015 0.000 2.335 170 Y HA 0.296 4.859 4.550 0.021 0.000 0.339 170 Y C 0.353 176.261 175.900 0.013 0.000 0.987 170 Y CA -0.523 57.585 58.100 0.014 0.000 1.140 170 Y CB 1.117 39.583 38.460 0.010 0.000 1.173 170 Y HN 0.285 nan 8.280 nan 0.000 0.486 171 R N 3.618 124.200 120.500 0.137 0.000 2.437 171 R HA 0.479 4.831 4.340 0.021 0.000 0.310 171 R C -1.562 174.798 176.300 0.099 0.000 0.955 171 R CA -1.146 55.010 56.100 0.092 0.000 0.851 171 R CB 1.005 31.334 30.300 0.048 0.000 1.161 171 R HN 0.662 nan 8.270 nan 0.000 0.446 172 L N 6.357 127.635 121.223 0.092 0.000 2.361 172 L HA 0.132 4.484 4.340 0.021 0.000 0.278 172 L C 0.317 177.241 176.870 0.089 0.000 1.113 172 L CA 0.383 55.285 54.840 0.103 0.000 0.849 172 L CB 0.739 42.864 42.059 0.110 0.000 1.155 172 L HN 0.756 nan 8.230 nan 0.000 0.452 173 I N 2.123 122.748 120.570 0.092 0.000 2.681 173 I HA 0.178 4.361 4.170 0.021 0.000 0.247 173 I C 0.960 177.112 176.117 0.059 0.000 1.091 173 I CA 0.659 61.998 61.300 0.066 0.000 1.442 173 I CB -0.664 37.369 38.000 0.056 0.000 1.219 173 I HN 0.684 nan 8.210 nan 0.000 0.451 174 S N -0.259 115.483 115.700 0.069 0.000 2.661 174 S HA 0.743 5.225 4.470 0.021 0.000 0.285 174 S C -1.194 173.422 174.600 0.026 0.000 1.138 174 S CA -0.394 57.828 58.200 0.036 0.000 0.855 174 S CB 2.125 65.331 63.200 0.011 0.000 1.136 174 S HN -0.095 nan 8.310 nan 0.000 0.484 175 V N 3.396 123.276 119.914 -0.056 0.000 2.614 175 V HA 0.491 4.623 4.120 0.021 0.000 0.281 175 V C -1.087 174.879 176.094 -0.213 0.000 1.031 175 V CA -0.673 61.503 62.300 -0.207 0.000 0.899 175 V CB 1.442 33.168 31.823 -0.162 0.000 1.037 175 V HN 0.852 nan 8.190 nan 0.000 0.456 176 E N 1.998 122.052 120.200 -0.243 0.000 2.316 176 E HA 0.887 5.250 4.350 0.021 0.000 0.258 176 E C 0.388 176.848 176.600 -0.235 0.000 0.952 176 E CA -0.014 56.270 56.400 -0.193 0.000 0.818 176 E CB 2.338 31.959 29.700 -0.130 0.000 1.260 176 E HN 1.103 nan 8.360 nan 0.000 0.416 177 G N 0.793 109.474 108.800 -0.198 0.000 2.712 177 G HA2 -0.114 3.859 3.960 0.021 0.000 0.683 177 G HA3 -0.114 3.859 3.960 0.021 0.000 0.683 177 G C -2.796 171.942 174.900 -0.269 0.000 1.320 177 G CA -0.989 43.983 45.100 -0.214 0.000 0.847 177 G HN 0.379 nan 8.290 nan 0.000 0.553 178 P HA 0.328 nan 4.420 nan 0.000 0.274 178 P C 0.951 178.056 177.300 -0.324 0.000 1.237 178 P CA -0.515 62.377 63.100 -0.346 0.000 0.793 178 P CB 0.340 31.755 31.700 -0.474 0.000 0.977 179 H N 0.834 119.868 119.070 -0.061 0.000 2.387 179 H HA -0.153 4.415 4.556 0.021 0.000 0.299 179 H C 1.693 177.043 175.328 0.036 0.000 1.099 179 H CA 1.725 57.780 56.048 0.012 0.000 1.315 179 H CB -0.469 29.347 29.762 0.090 0.000 1.380 179 H HN 0.604 nan 8.280 nan 0.000 0.513 180 H N -0.209 118.932 119.070 0.118 0.000 2.556 180 H HA 0.191 4.760 4.556 0.021 0.000 0.268 180 H C 0.422 175.781 175.328 0.051 0.000 0.996 180 H CA 0.438 56.532 56.048 0.077 0.000 1.157 180 H CB 0.333 30.130 29.762 0.059 0.000 1.355 180 H HN 0.169 nan 8.280 nan 0.000 0.597 181 K N 1.126 121.387 120.400 -0.232 0.000 2.987 181 K HA 0.206 4.538 4.320 0.021 0.000 0.224 181 K C -1.007 175.484 176.600 -0.182 0.000 1.209 181 K CA -0.315 55.877 56.287 -0.159 0.000 0.971 181 K CB 0.924 33.316 32.500 -0.179 0.000 1.252 181 K HN 0.002 nan 8.250 nan 0.000 0.580 182 K N 1.362 121.673 120.400 -0.147 0.000 2.126 182 K HA 0.240 4.573 4.320 0.021 0.000 0.257 182 K C -0.515 175.916 176.600 -0.283 0.000 1.007 182 K CA -0.486 55.626 56.287 -0.292 0.000 0.928 182 K CB 1.149 33.374 32.500 -0.458 0.000 1.013 182 K HN 0.127 nan 8.250 nan 0.000 0.473 183 K N 2.328 122.499 120.400 -0.382 0.000 2.463 183 K HA 0.289 4.621 4.320 0.021 0.000 0.255 183 K C -1.578 174.840 176.600 -0.304 0.000 0.942 183 K CA -0.467 55.691 56.287 -0.214 0.000 0.814 183 K CB 0.638 33.064 32.500 -0.124 0.000 1.122 183 K HN 0.306 nan 8.250 nan 0.000 0.425 184 F N 4.706 124.657 119.950 0.002 0.000 2.436 184 F HA 0.484 5.024 4.527 0.021 0.000 0.340 184 F C 0.137 175.945 175.800 0.014 0.000 1.113 184 F CA -0.725 57.281 58.000 0.009 0.000 1.022 184 F CB 1.289 40.297 39.000 0.013 0.000 1.128 184 F HN 0.245 nan 8.300 nan 0.000 0.466 185 I N 4.208 124.898 120.570 0.200 0.000 2.410 185 I HA 0.454 4.636 4.170 0.021 0.000 0.286 185 I C -0.975 175.222 176.117 0.133 0.000 1.009 185 I CA -0.687 60.690 61.300 0.128 0.000 1.111 185 I CB 1.516 39.559 38.000 0.071 0.000 1.262 185 I HN 0.242 nan 8.210 nan 0.000 0.443 186 V N 5.458 125.446 119.914 0.123 0.000 2.919 186 V HA 0.443 4.575 4.120 0.021 0.000 0.316 186 V C -0.302 175.859 176.094 0.112 0.000 1.077 186 V CA -0.721 61.653 62.300 0.123 0.000 0.977 186 V CB 2.365 34.268 31.823 0.134 0.000 1.039 186 V HN 0.688 nan 8.190 nan 0.000 0.441 187 E N 1.572 121.836 120.200 0.106 0.000 2.187 187 E HA 0.711 5.074 4.350 0.021 0.000 0.268 187 E C -0.913 175.716 176.600 0.047 0.000 0.896 187 E CA -0.694 55.747 56.400 0.068 0.000 0.766 187 E CB 1.879 31.600 29.700 0.036 0.000 1.142 187 E HN 0.879 nan 8.360 nan 0.000 0.408 188 A N 4.885 127.704 122.820 -0.002 0.000 2.304 188 A HA 0.515 4.847 4.320 0.021 0.000 0.323 188 A C -0.763 176.735 177.584 -0.143 0.000 1.195 188 A CA -0.605 51.326 52.037 -0.176 0.000 0.826 188 A CB 0.945 19.868 19.000 -0.128 0.000 1.184 188 A HN 0.559 nan 8.150 nan 0.000 0.496 189 K N 2.128 122.405 120.400 -0.204 0.000 2.501 189 K HA 0.634 4.966 4.320 0.021 0.000 0.252 189 K C -2.351 174.174 176.600 -0.125 0.000 0.934 189 K CA -0.582 55.637 56.287 -0.113 0.000 0.797 189 K CB 1.684 34.133 32.500 -0.085 0.000 1.270 189 K HN 0.580 nan 8.250 nan 0.000 0.431 190 I N 4.300 124.826 120.570 -0.072 0.000 2.571 190 I HA 0.333 4.515 4.170 0.021 0.000 0.289 190 I C -0.156 175.858 176.117 -0.170 0.000 1.115 190 I CA 0.132 61.357 61.300 -0.125 0.000 1.045 190 I CB 1.414 39.365 38.000 -0.082 0.000 1.238 190 I HN 0.853 nan 8.210 nan 0.000 0.424 191 K N 4.238 124.463 120.400 -0.291 0.000 2.844 191 K HA -0.238 4.094 4.320 0.021 0.000 0.177 191 K C 0.414 176.916 176.600 -0.164 0.000 0.804 191 K CA 1.882 57.976 56.287 -0.322 0.000 0.458 191 K CB -0.864 31.315 32.500 -0.536 0.000 0.759 191 K HN 0.741 nan 8.250 nan 0.000 0.761 192 E N 0.081 120.205 120.200 -0.127 0.000 2.562 192 E HA 0.139 4.501 4.350 0.021 0.000 0.214 192 E C -0.378 176.071 176.600 -0.252 0.000 0.979 192 E CA 0.109 56.387 56.400 -0.204 0.000 1.002 192 E CB 0.320 29.858 29.700 -0.271 0.000 1.048 192 E HN 0.300 nan 8.360 nan 0.000 0.488 193 Y N 1.046 121.270 120.300 -0.127 0.000 2.299 193 Y HA 0.398 4.961 4.550 0.021 0.000 0.326 193 Y C 0.666 176.520 175.900 -0.077 0.000 1.164 193 Y CA -0.181 57.873 58.100 -0.075 0.000 1.234 193 Y CB 0.865 39.299 38.460 -0.043 0.000 1.219 193 Y HN -0.306 nan 8.280 nan 0.000 0.497 194 R N 0.884 121.425 120.500 0.068 0.000 2.535 194 R HA 0.550 4.903 4.340 0.021 0.000 0.274 194 R C -1.064 175.253 176.300 0.028 0.000 1.090 194 R CA -0.820 55.292 56.100 0.020 0.000 0.930 194 R CB 2.021 32.312 30.300 -0.015 0.000 1.223 194 R HN 0.768 nan 8.270 nan 0.000 0.441 195 T N -0.381 114.187 114.554 0.022 0.000 2.907 195 T HA 0.707 5.070 4.350 0.021 0.000 0.290 195 T C -0.258 174.460 174.700 0.030 0.000 1.066 195 T CA -0.901 61.215 62.100 0.027 0.000 1.012 195 T CB 1.425 70.311 68.868 0.030 0.000 1.184 195 T HN 0.257 nan 8.240 nan 0.000 0.522 196 L N -0.240 121.003 121.223 0.032 0.000 2.303 196 L HA 0.893 5.246 4.340 0.021 0.000 0.266 196 L C 0.326 177.225 176.870 0.048 0.000 1.011 196 L CA -1.091 53.774 54.840 0.042 0.000 0.818 196 L CB 2.250 44.328 42.059 0.033 0.000 1.326 196 L HN 1.118 nan 8.230 nan 0.000 0.435 197 G N 0.404 109.241 108.800 0.063 0.000 2.755 197 G HA2 0.549 4.521 3.960 0.021 0.000 0.297 197 G HA3 0.549 4.521 3.960 0.021 0.000 0.297 197 G C -1.942 173.003 174.900 0.075 0.000 1.441 197 G CA -0.410 44.728 45.100 0.063 0.000 0.964 197 G HN 0.641 nan 8.290 nan 0.000 0.540 198 E N 0.160 120.401 120.200 0.069 0.000 2.369 198 E HA 0.868 5.230 4.350 0.021 0.000 0.270 198 E C -0.051 176.602 176.600 0.090 0.000 0.909 198 E CA -1.135 55.318 56.400 0.087 0.000 0.775 198 E CB 2.798 32.538 29.700 0.065 0.000 1.270 198 E HN 1.228 nan 8.360 nan 0.000 0.445 199 G N 0.467 109.344 108.800 0.128 0.000 2.488 199 G HA2 0.220 4.192 3.960 0.021 0.000 0.301 199 G HA3 0.220 4.192 3.960 0.021 0.000 0.301 199 G C -0.619 174.398 174.900 0.195 0.000 1.339 199 G CA -0.448 44.725 45.100 0.122 0.000 0.803 199 G HN 0.535 nan 8.290 nan 0.000 0.482 200 K N -1.095 119.405 120.400 0.167 0.000 2.487 200 K HA 0.374 4.707 4.320 0.021 0.000 0.192 200 K C 0.802 177.616 176.600 0.356 0.000 1.027 200 K CA 0.888 57.303 56.287 0.213 0.000 1.054 200 K CB 0.234 32.806 32.500 0.120 0.000 0.824 200 K HN 0.692 nan 8.250 nan 0.000 0.510 201 S N -0.966 114.873 115.700 0.233 0.000 2.607 201 S HA 0.356 4.838 4.470 0.021 0.000 0.273 201 S C 0.167 174.524 174.600 -0.406 0.000 1.148 201 S CA -1.131 57.017 58.200 -0.088 0.000 0.833 201 S CB 1.891 65.049 63.200 -0.071 0.000 1.130 201 S HN 0.037 nan 8.310 nan 0.000 0.470 202 K N 1.043 120.936 120.400 -0.846 0.000 2.009 202 K HA -0.101 4.231 4.320 0.021 0.000 0.210 202 K C 1.875 178.305 176.600 -0.283 0.000 1.049 202 K CA 1.694 57.617 56.287 -0.606 0.000 0.929 202 K CB -0.321 31.860 32.500 -0.532 0.000 0.714 202 K HN 0.557 nan 8.250 nan 0.000 0.440 203 K N 0.880 121.137 120.400 -0.239 0.000 2.032 203 K HA -0.235 4.098 4.320 0.021 0.000 0.209 203 K C 2.243 178.781 176.600 -0.104 0.000 1.048 203 K CA 1.653 57.837 56.287 -0.170 0.000 0.927 203 K CB -0.140 32.278 32.500 -0.135 0.000 0.712 203 K HN 0.256 nan 8.250 nan 0.000 0.441 204 E N 0.699 120.860 120.200 -0.066 0.000 2.058 204 E HA -0.234 4.129 4.350 0.021 0.000 0.194 204 E C 1.957 178.566 176.600 0.015 0.000 0.997 204 E CA 1.268 57.666 56.400 -0.004 0.000 0.801 204 E CB -0.068 29.647 29.700 0.025 0.000 0.746 204 E HN 0.336 nan 8.360 nan 0.000 0.450 205 A N 0.963 123.789 122.820 0.011 0.000 1.902 205 A HA -0.237 4.096 4.320 0.021 0.000 0.217 205 A C 1.923 179.533 177.584 0.044 0.000 1.181 205 A CA 1.790 53.857 52.037 0.049 0.000 0.623 205 A CB -0.549 18.503 19.000 0.086 0.000 0.818 205 A HN 0.369 nan 8.150 nan 0.000 0.443 206 E N -0.590 119.598 120.200 -0.020 0.000 2.106 206 E HA -0.180 4.183 4.350 0.021 0.000 0.192 206 E C 2.234 178.848 176.600 0.023 0.000 0.984 206 E CA 1.002 57.377 56.400 -0.042 0.000 0.806 206 E CB -0.134 29.330 29.700 -0.393 0.000 0.750 206 E HN 0.542 nan 8.360 nan 0.000 0.458 207 Q N 0.524 120.330 119.800 0.009 0.000 2.084 207 Q HA -0.124 4.228 4.340 0.021 0.000 0.202 207 Q C 2.175 178.252 176.000 0.129 0.000 0.978 207 Q CA 1.153 57.018 55.803 0.103 0.000 0.844 207 Q CB -0.125 28.677 28.738 0.105 0.000 0.898 207 Q HN 0.056 nan 8.270 nan 0.000 0.426 208 R N 0.715 121.263 120.500 0.079 0.000 2.070 208 R HA -0.037 4.316 4.340 0.021 0.000 0.233 208 R C 2.197 178.512 176.300 0.024 0.000 1.137 208 R CA 1.520 57.639 56.100 0.031 0.000 0.945 208 R CB -1.136 29.187 30.300 0.038 0.000 0.845 208 R HN 0.304 nan 8.270 nan 0.000 0.430 209 A N 0.500 123.370 122.820 0.083 0.000 1.892 209 A HA -0.186 4.146 4.320 0.021 0.000 0.218 209 A C 2.326 179.976 177.584 0.109 0.000 1.188 209 A CA 2.195 54.297 52.037 0.107 0.000 0.631 209 A CB -1.113 17.997 19.000 0.184 0.000 0.822 209 A HN 0.389 nan 8.150 nan 0.000 0.447 210 A N -0.482 122.453 122.820 0.192 0.000 1.902 210 A HA -0.193 4.139 4.320 0.021 0.000 0.217 210 A C 2.024 179.630 177.584 0.037 0.000 1.181 210 A CA 1.884 54.033 52.037 0.186 0.000 0.623 210 A CB -0.584 18.602 19.000 0.311 0.000 0.818 210 A HN 0.720 nan 8.150 nan 0.000 0.443 211 E N -0.491 119.639 120.200 -0.117 0.000 2.153 211 E HA -0.220 4.142 4.350 0.021 0.000 0.194 211 E C 1.695 178.149 176.600 -0.243 0.000 0.988 211 E CA 1.291 57.410 56.400 -0.468 0.000 0.811 211 E CB -0.024 29.134 29.700 -0.903 0.000 0.746 211 E HN 0.562 nan 8.360 nan 0.000 0.466 212 E N 0.433 120.563 120.200 -0.116 0.000 2.051 212 E HA -0.127 4.235 4.350 0.021 0.000 0.189 212 E C 2.091 178.679 176.600 -0.020 0.000 0.979 212 E CA 0.407 56.773 56.400 -0.058 0.000 0.803 212 E CB -0.360 29.327 29.700 -0.022 0.000 0.761 212 E HN 0.263 nan 8.360 nan 0.000 0.451 213 L N 1.298 122.522 121.223 0.002 0.000 2.265 213 L HA -0.097 4.255 4.340 0.021 0.000 0.215 213 L C 1.993 178.867 176.870 0.007 0.000 1.117 213 L CA 1.135 55.987 54.840 0.020 0.000 0.782 213 L CB -0.375 41.694 42.059 0.018 0.000 0.914 213 L HN 0.055 nan 8.230 nan 0.000 0.441 214 I N -1.049 119.518 120.570 -0.004 0.000 2.193 214 I HA -0.271 3.912 4.170 0.021 0.000 0.240 214 I C 2.323 178.432 176.117 -0.014 0.000 1.084 214 I CA 1.078 62.376 61.300 -0.002 0.000 1.365 214 I CB -0.337 37.671 38.000 0.013 0.000 1.064 214 I HN 0.135 nan 8.210 nan 0.000 0.410 215 K N 0.580 120.965 120.400 -0.026 0.000 2.063 215 K HA -0.213 4.119 4.320 0.021 0.000 0.208 215 K C 2.070 178.673 176.600 0.004 0.000 1.048 215 K CA 1.332 57.609 56.287 -0.017 0.000 0.928 215 K CB -0.374 32.106 32.500 -0.032 0.000 0.713 215 K HN 0.108 nan 8.250 nan 0.000 0.442 216 L N 1.457 122.691 121.223 0.018 0.000 2.012 216 L HA -0.177 4.176 4.340 0.021 0.000 0.210 216 L C 1.798 178.701 176.870 0.055 0.000 1.073 216 L CA 1.684 56.560 54.840 0.061 0.000 0.748 216 L CB -0.396 41.723 42.059 0.100 0.000 0.891 216 L HN 0.166 nan 8.230 nan 0.000 0.431 217 L N -0.908 120.307 121.223 -0.013 0.000 2.201 217 L HA -0.185 4.168 4.340 0.021 0.000 0.212 217 L C 2.459 179.305 176.870 -0.040 0.000 1.105 217 L CA 1.117 55.906 54.840 -0.085 0.000 0.775 217 L CB -0.516 41.471 42.059 -0.119 0.000 0.913 217 L HN 0.355 nan 8.230 nan 0.000 0.440 218 E N 0.330 120.520 120.200 -0.018 0.000 2.077 218 E HA -0.234 4.128 4.350 0.021 0.000 0.193 218 E C 1.947 178.551 176.600 0.006 0.000 0.989 218 E CA 1.215 57.608 56.400 -0.012 0.000 0.800 218 E CB -0.012 29.684 29.700 -0.006 0.000 0.746 218 E HN 0.464 nan 8.360 nan 0.000 0.452 219 E N 0.416 120.632 120.200 0.025 0.000 2.401 219 E HA -0.056 4.307 4.350 0.021 0.000 0.199 219 E C 0.364 176.999 176.600 0.059 0.000 1.023 219 E CA 0.207 56.631 56.400 0.040 0.000 0.859 219 E CB 0.076 29.805 29.700 0.049 0.000 0.780 219 E HN 0.009 nan 8.360 nan 0.000 0.523 220 S N 0.000 115.738 115.700 0.064 0.000 2.498 220 S HA 0.000 4.483 4.470 0.021 0.000 0.327 220 S CA 0.000 58.255 58.200 0.092 0.000 1.107 220 S CB 0.000 63.237 63.200 0.061 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517