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 2xto_1_B DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES KLGSQTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKED LNGGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQXXXXXXX XXXXRVKEFK QSLIKYMETQ RSY 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.596 174.600 -0.007 0.000 1.055 21 S CA 0.000 58.207 58.200 0.012 0.000 1.107 21 S CB 0.000 63.218 63.200 0.029 0.000 0.593 22 E N 1.211 121.415 120.200 0.006 0.000 2.391 22 E HA 0.542 4.992 4.350 0.167 0.000 0.255 22 E C -0.646 175.906 176.600 -0.081 0.000 1.187 22 E CA -0.668 55.731 56.400 -0.002 0.000 0.941 22 E CB 0.633 30.353 29.700 0.034 0.000 1.010 22 E HN 0.342 nan 8.360 nan 0.000 0.458 23 L N 0.837 122.018 121.223 -0.070 0.000 2.349 23 L HA 0.393 4.833 4.340 0.167 0.000 0.278 23 L C -0.980 175.942 176.870 0.087 0.000 0.996 23 L CA -0.432 54.324 54.840 -0.140 0.000 0.825 23 L CB 1.419 43.401 42.059 -0.128 0.000 1.243 23 L HN 0.495 nan 8.230 nan 0.000 0.412 24 R N 6.230 126.925 120.500 0.325 0.000 2.295 24 R HA 0.632 5.072 4.340 0.167 0.000 0.324 24 R C -1.120 175.248 176.300 0.113 0.000 0.968 24 R CA -0.504 55.706 56.100 0.183 0.000 0.837 24 R CB 1.345 31.714 30.300 0.115 0.000 1.133 24 R HN 0.591 nan 8.270 nan 0.000 0.450 25 I N 4.533 125.132 120.570 0.048 0.000 2.433 25 I HA 0.392 4.662 4.170 0.167 0.000 0.292 25 I C -0.073 176.017 176.117 -0.045 0.000 1.001 25 I CA -0.752 60.545 61.300 -0.005 0.000 1.119 25 I CB 1.876 39.868 38.000 -0.013 0.000 1.289 25 I HN 0.411 nan 8.210 nan 0.000 0.438 26 I N 6.677 127.183 120.570 -0.106 0.000 2.339 26 I HA 0.315 4.585 4.170 0.167 0.000 0.290 26 I C -0.404 175.618 176.117 -0.159 0.000 0.994 26 I CA -0.610 60.600 61.300 -0.149 0.000 1.191 26 I CB 1.394 39.228 38.000 -0.276 0.000 1.343 26 I HN 0.325 nan 8.210 nan 0.000 0.458 27 L N 7.753 128.881 121.223 -0.157 0.000 2.283 27 L HA 0.389 4.829 4.340 0.167 0.000 0.287 27 L C -0.079 176.716 176.870 -0.125 0.000 1.073 27 L CA -0.560 54.181 54.840 -0.166 0.000 0.822 27 L CB 0.716 42.635 42.059 -0.233 0.000 1.186 27 L HN 0.414 nan 8.230 nan 0.000 0.436 28 V N 0.388 120.246 119.914 -0.093 0.000 2.960 28 V HA 1.105 5.325 4.120 0.167 0.000 0.315 28 V C 0.198 176.275 176.094 -0.027 0.000 1.087 28 V CA -0.267 62.021 62.300 -0.020 0.000 0.982 28 V CB 1.525 33.364 31.823 0.026 0.000 1.039 28 V HN 0.886 nan 8.190 nan 0.000 0.437 29 G N 0.878 109.684 108.800 0.010 0.000 2.361 29 G HA2 0.132 4.192 3.960 0.167 0.000 0.331 29 G HA3 0.132 4.192 3.960 0.167 0.000 0.331 29 G C -1.047 173.856 174.900 0.004 0.000 1.324 29 G CA -0.481 44.621 45.100 0.003 0.000 0.984 29 G HN 1.023 nan 8.290 nan 0.000 0.586 30 K N -0.146 120.253 120.400 -0.001 0.000 2.319 30 K HA 0.450 4.870 4.320 0.167 0.000 0.265 30 K C 0.610 177.213 176.600 0.006 0.000 1.000 30 K CA 0.219 56.507 56.287 0.002 0.000 0.943 30 K CB 0.123 32.611 32.500 -0.020 0.000 0.950 30 K HN 0.544 nan 8.250 nan 0.000 0.485 31 T N 1.322 115.890 114.554 0.023 0.000 2.926 31 T HA 0.199 4.649 4.350 0.167 0.000 0.307 31 T C 0.897 175.616 174.700 0.031 0.000 1.059 31 T CA 0.664 62.780 62.100 0.028 0.000 1.122 31 T CB 0.787 69.694 68.868 0.064 0.000 0.972 31 T HN 0.835 nan 8.240 nan 0.000 0.545 32 G N 1.692 110.512 108.800 0.033 0.000 2.148 32 G HA2 -0.330 3.730 3.960 0.167 0.000 0.254 32 G HA3 -0.330 3.730 3.960 0.167 0.000 0.254 32 G C 0.952 175.889 174.900 0.061 0.000 0.981 32 G CA 0.948 46.076 45.100 0.047 0.000 0.670 32 G HN 1.000 nan 8.290 nan 0.000 0.528 33 T N -3.676 110.909 114.554 0.052 0.000 2.939 33 T HA 0.456 4.906 4.350 0.167 0.000 0.254 33 T C 2.017 176.786 174.700 0.115 0.000 1.041 33 T CA 1.841 63.985 62.100 0.073 0.000 1.142 33 T CB 0.463 69.355 68.868 0.040 0.000 0.874 33 T HN 1.894 nan 8.240 nan 0.000 0.452 34 G N 0.322 109.165 108.800 0.071 0.000 3.784 34 G HA2 -0.007 4.053 3.960 0.167 0.000 0.220 34 G HA3 -0.007 4.053 3.960 0.167 0.000 0.220 34 G C 0.670 175.588 174.900 0.030 0.000 0.895 34 G CA 0.166 45.310 45.100 0.072 0.000 0.939 34 G HN 0.397 nan 8.290 nan 0.000 0.708 35 K N 1.149 121.539 120.400 -0.016 0.000 1.977 35 K HA -0.082 4.338 4.320 0.167 0.000 0.218 35 K C 2.660 179.204 176.600 -0.092 0.000 1.051 35 K CA 2.247 58.488 56.287 -0.077 0.000 0.953 35 K CB -0.311 32.118 32.500 -0.118 0.000 0.727 35 K HN 0.223 nan 8.250 nan 0.000 0.445 36 S N 0.623 116.268 115.700 -0.090 0.000 2.370 36 S HA -0.186 4.384 4.470 0.167 0.000 0.226 36 S C 2.129 176.799 174.600 0.116 0.000 1.033 36 S CA 1.260 59.433 58.200 -0.044 0.000 1.011 36 S CB -0.434 62.779 63.200 0.021 0.000 0.852 36 S HN 0.466 nan 8.310 nan 0.000 0.457 37 A N 1.582 124.453 122.820 0.085 0.000 1.933 37 A HA 0.118 4.538 4.320 0.167 0.000 0.218 37 A C 2.360 180.025 177.584 0.136 0.000 1.175 37 A CA 1.673 53.769 52.037 0.099 0.000 0.628 37 A CB -1.030 18.008 19.000 0.063 0.000 0.814 37 A HN 0.528 nan 8.150 nan 0.000 0.444 38 A N -0.502 122.402 122.820 0.140 0.000 1.930 38 A HA 0.175 4.595 4.320 0.167 0.000 0.217 38 A C 2.385 180.102 177.584 0.221 0.000 1.175 38 A CA 1.760 53.932 52.037 0.225 0.000 0.627 38 A CB -1.312 17.752 19.000 0.105 0.000 0.815 38 A HN 0.700 nan 8.150 nan 0.000 0.443 39 G N 0.338 109.243 108.800 0.174 0.000 2.446 39 G HA2 -0.302 3.759 3.960 0.167 0.000 0.217 39 G HA3 -0.302 3.759 3.960 0.167 0.000 0.217 39 G C 1.387 176.497 174.900 0.351 0.000 1.168 39 G CA 1.133 46.423 45.100 0.317 0.000 0.771 39 G HN 0.532 nan 8.290 nan 0.000 0.551 40 N N 0.925 119.805 118.700 0.300 0.000 2.149 40 N HA -0.079 4.761 4.740 0.167 0.000 0.188 40 N C 2.531 178.100 175.510 0.098 0.000 1.019 40 N CA 1.317 54.458 53.050 0.151 0.000 0.857 40 N CB -0.441 38.113 38.487 0.112 0.000 0.997 40 N HN 0.236 nan 8.380 nan 0.000 0.426 41 S N 0.985 116.750 115.700 0.108 0.000 2.368 41 S HA 0.009 4.579 4.470 0.167 0.000 0.225 41 S C 2.105 176.734 174.600 0.048 0.000 1.030 41 S CA 0.663 58.871 58.200 0.015 0.000 0.999 41 S CB -0.164 62.984 63.200 -0.086 0.000 0.844 41 S HN 0.259 nan 8.310 nan 0.000 0.459 42 I N 1.426 122.098 120.570 0.169 0.000 2.142 42 I HA -0.151 4.119 4.170 0.167 0.000 0.240 42 I C 1.790 177.966 176.117 0.099 0.000 1.078 42 I CA 1.192 62.565 61.300 0.120 0.000 1.343 42 I CB -0.354 37.718 38.000 0.121 0.000 1.046 42 I HN 0.203 nan 8.210 nan 0.000 0.405 43 L N -0.060 121.229 121.223 0.110 0.000 2.552 43 L HA 0.028 4.468 4.340 0.167 0.000 0.227 43 L C 0.630 177.549 176.870 0.082 0.000 1.146 43 L CA 0.145 55.041 54.840 0.094 0.000 0.858 43 L CB -0.348 41.741 42.059 0.049 0.000 0.969 43 L HN 0.238 nan 8.230 nan 0.000 0.451 44 R N 0.579 121.124 120.500 0.074 0.000 3.525 44 R HA -0.198 4.242 4.340 0.167 0.000 0.276 44 R C -0.308 176.006 176.300 0.023 0.000 1.116 44 R CA 1.055 57.187 56.100 0.053 0.000 0.745 44 R CB -1.898 28.454 30.300 0.086 0.000 1.185 44 R HN 0.608 nan 8.270 nan 0.000 0.454 45 K N -3.121 117.283 120.400 0.007 0.000 2.578 45 K HA 0.405 4.825 4.320 0.167 0.000 0.287 45 K C -0.995 175.582 176.600 -0.039 0.000 1.010 45 K CA -1.261 55.015 56.287 -0.019 0.000 0.889 45 K CB 0.904 33.386 32.500 -0.030 0.000 1.514 45 K HN -0.187 nan 8.250 nan 0.000 0.424 46 Q N 0.961 120.732 119.800 -0.049 0.000 2.815 46 Q HA 0.265 4.705 4.340 0.167 0.000 0.235 46 Q C 0.041 175.962 176.000 -0.131 0.000 1.354 46 Q CA 0.408 56.176 55.803 -0.058 0.000 0.953 46 Q CB 0.074 28.790 28.738 -0.038 0.000 1.613 46 Q HN 0.717 nan 8.270 nan 0.000 0.572 47 A N 3.061 125.746 122.820 -0.225 0.000 1.956 47 A HA 0.280 4.700 4.320 0.167 0.000 0.212 47 A C -0.262 176.869 177.584 -0.755 0.000 1.188 47 A CA 0.471 52.174 52.037 -0.557 0.000 0.675 47 A CB 0.359 18.885 19.000 -0.791 0.000 0.845 47 A HN 0.492 nan 8.150 nan 0.000 0.455 48 F N -0.459 119.491 119.950 0.000 0.000 2.576 48 F HA 0.448 5.069 4.527 0.156 0.000 0.313 48 F C 0.039 175.837 175.800 -0.003 0.000 1.078 48 F CA -1.190 56.807 58.000 -0.006 0.000 0.921 48 F CB 1.398 40.392 39.000 -0.009 0.000 1.232 48 F HN 0.097 nan 8.300 nan 0.000 0.459 49 E N 1.596 121.903 120.200 0.178 0.000 2.257 49 E HA 0.262 4.712 4.350 0.167 0.000 0.278 49 E C -0.724 175.931 176.600 0.093 0.000 1.049 49 E CA -0.118 56.341 56.400 0.099 0.000 0.876 49 E CB 0.678 30.418 29.700 0.066 0.000 1.035 49 E HN 0.613 nan 8.360 nan 0.000 0.419 50 S N 4.234 119.978 115.700 0.075 0.000 2.584 50 S HA 0.289 4.859 4.470 0.167 0.000 0.273 50 S C -0.407 174.220 174.600 0.045 0.000 1.311 50 S CA -0.556 57.679 58.200 0.058 0.000 1.034 50 S CB 0.826 64.057 63.200 0.052 0.000 0.939 50 S HN 0.530 nan 8.310 nan 0.000 0.513 51 K N 1.293 121.718 120.400 0.042 0.000 2.546 51 K HA 0.481 4.902 4.320 0.167 0.000 0.264 51 K C -1.615 175.010 176.600 0.041 0.000 0.937 51 K CA -0.925 55.385 56.287 0.039 0.000 0.833 51 K CB 0.685 33.208 32.500 0.037 0.000 1.378 51 K HN 0.257 nan 8.250 nan 0.000 0.432 52 L N 1.509 122.755 121.223 0.038 0.000 2.476 52 L HA 0.225 4.665 4.340 0.167 0.000 0.255 52 L C 1.877 178.770 176.870 0.039 0.000 1.218 52 L CA 0.982 55.845 54.840 0.039 0.000 0.819 52 L CB 0.620 42.699 42.059 0.033 0.000 1.119 52 L HN 1.067 nan 8.230 nan 0.000 0.485 53 G N -0.496 108.326 108.800 0.038 0.000 2.498 53 G HA2 -0.176 3.884 3.960 0.167 0.000 0.219 53 G HA3 -0.176 3.884 3.960 0.167 0.000 0.219 53 G C 1.345 176.264 174.900 0.031 0.000 1.119 53 G CA 0.938 46.059 45.100 0.036 0.000 0.766 53 G HN 0.641 nan 8.290 nan 0.000 0.552 54 S N 0.130 115.847 115.700 0.028 0.000 2.402 54 S HA 0.003 4.573 4.470 0.167 0.000 0.229 54 S C 1.361 175.976 174.600 0.026 0.000 1.021 54 S CA 0.389 58.603 58.200 0.023 0.000 0.974 54 S CB -0.022 63.191 63.200 0.020 0.000 0.800 54 S HN 0.542 nan 8.310 nan 0.000 0.484 55 Q N 1.639 121.457 119.800 0.031 0.000 2.417 55 Q HA 0.158 4.598 4.340 0.167 0.000 0.241 55 Q C 0.314 176.339 176.000 0.042 0.000 1.008 55 Q CA 0.021 55.844 55.803 0.034 0.000 0.901 55 Q CB 0.324 29.083 28.738 0.035 0.000 1.259 55 Q HN 0.422 nan 8.270 nan 0.000 0.489 56 T N -0.744 113.837 114.554 0.044 0.000 2.901 56 T HA 0.285 4.735 4.350 0.167 0.000 0.301 56 T C 0.128 174.877 174.700 0.081 0.000 1.012 56 T CA -0.864 61.272 62.100 0.059 0.000 1.135 56 T CB 0.352 69.251 68.868 0.053 0.000 0.936 56 T HN 0.181 nan 8.240 nan 0.000 0.539 57 L N 3.351 124.653 121.223 0.130 0.000 2.472 57 L HA 0.368 4.808 4.340 0.167 0.000 0.260 57 L C 1.426 178.373 176.870 0.127 0.000 1.209 57 L CA 0.188 55.131 54.840 0.172 0.000 0.817 57 L CB 0.443 42.717 42.059 0.358 0.000 1.106 57 L HN 1.052 nan 8.230 nan 0.000 0.479 58 T N -1.760 112.814 114.554 0.034 0.000 2.882 58 T HA 0.423 4.873 4.350 0.167 0.000 0.287 58 T C 0.455 175.050 174.700 -0.176 0.000 0.992 58 T CA -0.708 61.359 62.100 -0.055 0.000 1.076 58 T CB 1.168 69.979 68.868 -0.096 0.000 0.961 58 T HN 0.542 nan 8.240 nan 0.000 0.490 59 K N 0.522 120.832 120.400 -0.151 0.000 2.402 59 K HA 0.212 4.632 4.320 0.167 0.000 0.204 59 K C -0.216 176.266 176.600 -0.196 0.000 1.056 59 K CA -0.115 56.039 56.287 -0.222 0.000 1.069 59 K CB 1.010 33.463 32.500 -0.078 0.000 0.888 59 K HN 0.636 nan 8.250 nan 0.000 0.546 60 T N 0.415 114.865 114.554 -0.173 0.000 2.861 60 T HA 0.237 4.687 4.350 0.167 0.000 0.287 60 T C -0.414 174.184 174.700 -0.171 0.000 1.003 60 T CA -0.553 61.466 62.100 -0.136 0.000 0.977 60 T CB 1.630 70.460 68.868 -0.064 0.000 0.996 60 T HN 0.059 nan 8.240 nan 0.000 0.448 61 C N 3.768 122.969 119.300 -0.165 0.000 2.653 61 C HA 0.525 5.085 4.460 0.167 0.000 0.421 61 C C 1.175 176.140 174.990 -0.043 0.000 1.334 61 C CA -0.654 58.279 59.018 -0.142 0.000 1.885 61 C CB -1.001 26.688 27.740 -0.085 0.000 2.645 61 C HN 0.949 nan 8.230 nan 0.000 0.601 62 S N 2.751 118.450 115.700 -0.001 0.000 2.482 62 S HA 0.592 5.162 4.470 0.167 0.000 0.303 62 S C -1.023 173.709 174.600 0.220 0.000 1.091 62 S CA -0.790 57.481 58.200 0.119 0.000 1.057 62 S CB 1.210 64.534 63.200 0.207 0.000 1.031 62 S HN 0.784 nan 8.310 nan 0.000 0.485 63 K N 1.684 122.194 120.400 0.183 0.000 2.358 63 K HA 0.564 4.984 4.320 0.167 0.000 0.260 63 K C -0.760 175.920 176.600 0.133 0.000 0.956 63 K CA -0.281 56.121 56.287 0.191 0.000 0.834 63 K CB 1.598 34.160 32.500 0.103 0.000 1.102 63 K HN 0.689 nan 8.250 nan 0.000 0.431 64 S N 2.699 118.483 115.700 0.140 0.000 2.715 64 S HA 0.522 5.092 4.470 0.167 0.000 0.307 64 S C -1.876 172.724 174.600 0.000 0.000 1.119 64 S CA -0.678 57.473 58.200 -0.082 0.000 0.937 64 S CB 1.254 64.146 63.200 -0.514 0.000 1.150 64 S HN 0.685 nan 8.310 nan 0.000 0.521 65 Q N 0.410 120.186 119.800 -0.041 0.000 2.386 65 Q HA 0.640 5.080 4.340 0.167 0.000 0.274 65 Q C -0.426 175.574 176.000 0.000 0.000 1.011 65 Q CA -1.261 54.546 55.803 0.007 0.000 0.867 65 Q CB 1.333 30.083 28.738 0.021 0.000 1.409 65 Q HN 0.760 nan 8.270 nan 0.000 0.395 66 G N 0.862 109.682 108.800 0.033 0.000 3.195 66 G HA2 0.806 4.866 3.960 0.167 0.000 0.217 66 G HA3 0.806 4.866 3.960 0.167 0.000 0.217 66 G C -1.018 173.925 174.900 0.072 0.000 1.166 66 G CA -0.153 44.974 45.100 0.046 0.000 0.812 66 G HN 0.972 nan 8.290 nan 0.000 0.617 67 S N -2.021 113.743 115.700 0.107 0.000 2.625 67 S HA 0.650 5.220 4.470 0.167 0.000 0.271 67 S C -1.946 172.809 174.600 0.259 0.000 1.161 67 S CA -0.700 57.581 58.200 0.136 0.000 0.820 67 S CB 2.187 65.430 63.200 0.072 0.000 1.137 67 S HN 1.031 nan 8.310 nan 0.000 0.470 68 W N 1.137 122.439 121.300 0.002 0.000 2.451 68 W HA 0.438 5.111 4.660 0.021 0.000 0.285 68 W C 0.379 176.897 176.519 -0.001 0.000 1.024 68 W CA -0.009 57.338 57.345 0.004 0.000 1.421 68 W CB 0.664 30.132 29.460 0.012 0.000 1.319 68 W HN 1.701 nan 8.180 nan 0.000 0.366 69 G N 5.821 114.469 108.800 -0.254 0.000 2.367 69 G HA2 -0.377 3.683 3.960 0.167 0.000 0.295 69 G HA3 -0.377 3.683 3.960 0.167 0.000 0.295 69 G C 0.578 175.426 174.900 -0.086 0.000 1.019 69 G CA 0.687 45.641 45.100 -0.243 0.000 1.224 69 G HN 0.752 nan 8.290 nan 0.000 0.510 70 N N -2.384 116.290 118.700 -0.044 0.000 2.967 70 N HA -0.193 4.648 4.740 0.167 0.000 0.212 70 N C 0.777 176.296 175.510 0.016 0.000 0.884 70 N CA 1.894 54.936 53.050 -0.013 0.000 1.030 70 N CB -0.580 37.896 38.487 -0.020 0.000 1.018 70 N HN 0.997 nan 8.380 nan 0.000 0.596 71 R N 2.354 122.882 120.500 0.047 0.000 2.229 71 R HA 0.243 4.683 4.340 0.167 0.000 0.328 71 R C -0.121 176.225 176.300 0.077 0.000 1.009 71 R CA -0.290 55.847 56.100 0.062 0.000 0.864 71 R CB 0.800 31.151 30.300 0.085 0.000 1.085 71 R HN 0.108 nan 8.270 nan 0.000 0.453 72 E N 6.531 126.759 120.200 0.047 0.000 2.129 72 E HA 0.062 4.512 4.350 0.167 0.000 0.283 72 E C -0.432 176.200 176.600 0.053 0.000 1.080 72 E CA -0.512 55.917 56.400 0.050 0.000 0.867 72 E CB 0.549 30.268 29.700 0.032 0.000 1.056 72 E HN 0.468 nan 8.360 nan 0.000 0.404 73 I N 5.182 125.797 120.570 0.075 0.000 2.371 73 I HA 0.173 4.443 4.170 0.167 0.000 0.290 73 I C -0.044 176.113 176.117 0.066 0.000 1.028 73 I CA -0.659 60.683 61.300 0.070 0.000 1.345 73 I CB 0.999 39.051 38.000 0.087 0.000 1.407 73 I HN 0.275 nan 8.210 nan 0.000 0.501 74 V N 7.711 127.665 119.914 0.067 0.000 2.444 74 V HA 0.498 4.718 4.120 0.167 0.000 0.294 74 V C 0.111 176.259 176.094 0.091 0.000 1.022 74 V CA -0.505 61.840 62.300 0.074 0.000 0.850 74 V CB 2.209 34.070 31.823 0.064 0.000 0.992 74 V HN 0.462 nan 8.190 nan 0.000 0.426 75 I N 5.583 126.234 120.570 0.135 0.000 2.474 75 I HA 0.537 4.807 4.170 0.167 0.000 0.294 75 I C -1.033 175.197 176.117 0.188 0.000 1.005 75 I CA -0.666 60.734 61.300 0.167 0.000 1.113 75 I CB 2.231 40.396 38.000 0.275 0.000 1.289 75 I HN 0.430 nan 8.210 nan 0.000 0.436 76 I N 4.710 125.317 120.570 0.061 0.000 2.382 76 I HA 0.205 4.475 4.170 0.167 0.000 0.286 76 I C -0.395 175.639 176.117 -0.138 0.000 1.002 76 I CA -0.187 61.123 61.300 0.017 0.000 1.135 76 I CB 1.309 39.327 38.000 0.030 0.000 1.288 76 I HN 0.394 nan 8.210 nan 0.000 0.448 77 D N 5.443 125.685 120.400 -0.264 0.000 2.428 77 D HA 0.203 4.943 4.640 0.167 0.000 0.221 77 D C 0.095 176.208 176.300 -0.312 0.000 1.123 77 D CA -0.249 53.473 54.000 -0.463 0.000 0.869 77 D CB 0.750 40.983 40.800 -0.945 0.000 1.032 77 D HN 0.588 nan 8.370 nan 0.000 0.506 78 T N 2.496 116.879 114.554 -0.285 0.000 2.926 78 T HA 0.364 4.814 4.350 0.167 0.000 0.307 78 T C -2.164 172.213 174.700 -0.539 0.000 1.059 78 T CA -1.281 60.559 62.100 -0.432 0.000 1.122 78 T CB 1.063 69.780 68.868 -0.252 0.000 0.972 78 T HN 0.232 nan 8.240 nan 0.000 0.545 79 P HA 0.302 nan 4.420 nan 0.000 0.276 79 P C 0.218 177.199 177.300 -0.531 0.000 1.252 79 P CA -0.479 62.262 63.100 -0.598 0.000 0.802 79 P CB 0.722 32.046 31.700 -0.627 0.000 1.035 80 D N 0.411 120.566 120.400 -0.409 0.000 2.182 80 D HA -0.152 4.588 4.640 0.167 0.000 0.201 80 D C 1.739 177.559 176.300 -0.800 0.000 0.986 80 D CA 1.215 54.998 54.000 -0.361 0.000 0.847 80 D CB -0.418 40.308 40.800 -0.123 0.000 0.942 80 D HN 0.391 nan 8.370 nan 0.000 0.467 81 M N -0.073 118.779 119.600 -1.248 0.000 2.144 81 M HA -0.231 4.350 4.480 0.167 0.000 0.260 81 M C 1.560 177.523 176.300 -0.562 0.000 1.067 81 M CA 1.342 55.638 55.300 -1.674 0.000 1.095 81 M CB -0.127 31.816 32.600 -1.095 0.000 1.365 81 M HN -0.136 nan 8.290 nan 0.000 0.406 82 F N 0.088 119.759 119.950 -0.466 0.000 2.250 82 F HA -0.174 4.453 4.527 0.168 0.000 0.301 82 F C 3.000 178.714 175.800 -0.142 0.000 1.077 82 F CA 1.505 59.367 58.000 -0.231 0.000 1.348 82 F CB -1.436 37.483 39.000 -0.135 0.000 1.040 82 F HN 0.327 nan 8.300 nan 0.000 0.509 83 S N -1.439 114.279 115.700 0.029 0.000 2.528 83 S HA -0.040 4.530 4.470 0.167 0.000 0.219 83 S C 0.531 175.264 174.600 0.222 0.000 0.985 83 S CA -0.280 57.977 58.200 0.095 0.000 0.914 83 S CB -0.264 62.984 63.200 0.080 0.000 0.776 83 S HN 0.135 nan 8.310 nan 0.000 0.526 84 W N 2.409 123.730 121.300 0.035 0.000 2.170 84 W HA 0.425 5.187 4.660 0.170 0.000 0.336 84 W C 1.362 177.878 176.519 -0.004 0.000 1.283 84 W CA -1.183 56.166 57.345 0.007 0.000 1.224 84 W CB 0.644 30.102 29.460 -0.003 0.000 1.132 84 W HN 0.183 nan 8.180 nan 0.000 0.571 85 K N -0.094 120.432 120.400 0.210 0.000 2.244 85 K HA -0.011 4.409 4.320 0.167 0.000 0.200 85 K C 0.418 177.069 176.600 0.085 0.000 1.052 85 K CA 0.539 56.892 56.287 0.110 0.000 0.980 85 K CB 0.279 32.820 32.500 0.069 0.000 0.838 85 K HN 0.359 nan 8.250 nan 0.000 0.481 86 D N -0.723 119.725 120.400 0.079 0.000 2.539 86 D HA -0.001 4.739 4.640 0.167 0.000 0.280 86 D C -0.443 175.926 176.300 0.115 0.000 1.208 86 D CA -0.309 53.741 54.000 0.084 0.000 1.088 86 D CB 0.421 41.256 40.800 0.058 0.000 1.149 86 D HN 0.101 nan 8.370 nan 0.000 0.596 87 H N -0.451 118.648 119.070 0.048 0.000 2.899 87 H HA 0.198 4.854 4.556 0.168 0.000 0.303 87 H C -1.012 174.357 175.328 0.068 0.000 1.042 87 H CA 0.013 56.096 56.048 0.058 0.000 1.479 87 H CB 0.214 30.015 29.762 0.066 0.000 1.493 87 H HN 0.151 nan 8.280 nan 0.000 0.534 88 C N 6.013 125.027 119.300 -0.478 0.000 2.346 88 C HA 0.239 4.799 4.460 0.167 0.000 0.326 88 C C 1.445 176.119 174.990 -0.526 0.000 1.224 88 C CA -0.680 58.144 59.018 -0.322 0.000 1.408 88 C CB 0.100 27.850 27.740 0.018 0.000 2.089 88 C HN 1.088 nan 8.230 nan 0.000 0.456 89 E N 3.746 123.731 120.200 -0.358 0.000 2.077 89 E HA -0.071 4.379 4.350 0.167 0.000 0.193 89 E C 1.946 178.523 176.600 -0.037 0.000 0.989 89 E CA 2.115 58.452 56.400 -0.105 0.000 0.800 89 E CB -0.022 29.739 29.700 0.102 0.000 0.746 89 E HN 0.877 nan 8.360 nan 0.000 0.452 90 A N 0.160 122.953 122.820 -0.045 0.000 2.178 90 A HA -0.083 4.337 4.320 0.167 0.000 0.218 90 A C 2.067 179.609 177.584 -0.071 0.000 1.157 90 A CA 1.057 53.084 52.037 -0.017 0.000 0.689 90 A CB -0.646 18.359 19.000 0.008 0.000 0.787 90 A HN 0.375 nan 8.150 nan 0.000 0.465 91 L N -1.329 119.758 121.223 -0.226 0.000 2.017 91 L HA -0.151 4.289 4.340 0.167 0.000 0.208 91 L C 2.256 178.954 176.870 -0.286 0.000 1.073 91 L CA 1.996 56.645 54.840 -0.319 0.000 0.745 91 L CB -0.648 41.080 42.059 -0.552 0.000 0.894 91 L HN 0.496 nan 8.230 nan 0.000 0.432 92 Y N -0.256 120.032 120.300 -0.020 0.000 2.242 92 Y HA -0.208 4.442 4.550 0.167 0.000 0.291 92 Y C 2.656 178.553 175.900 -0.004 0.000 1.137 92 Y CA 1.656 59.755 58.100 -0.002 0.000 1.181 92 Y CB -0.660 37.816 38.460 0.026 0.000 0.989 92 Y HN 0.201 nan 8.280 nan 0.000 0.527 93 K N 0.139 120.609 120.400 0.117 0.000 2.116 93 K HA -0.133 4.287 4.320 0.167 0.000 0.203 93 K C 1.874 178.473 176.600 -0.002 0.000 1.052 93 K CA 1.086 57.392 56.287 0.031 0.000 0.952 93 K CB 0.083 32.605 32.500 0.035 0.000 0.729 93 K HN 0.136 nan 8.250 nan 0.000 0.446 94 E N 0.444 120.667 120.200 0.039 0.000 2.152 94 E HA -0.098 4.352 4.350 0.167 0.000 0.192 94 E C 1.991 178.715 176.600 0.206 0.000 0.983 94 E CA 0.613 57.071 56.400 0.098 0.000 0.818 94 E CB 0.126 29.895 29.700 0.114 0.000 0.758 94 E HN 0.107 nan 8.360 nan 0.000 0.467 95 V N 1.319 121.307 119.914 0.123 0.000 2.343 95 V HA -0.263 3.958 4.120 0.167 0.000 0.247 95 V C 2.632 178.766 176.094 0.066 0.000 1.051 95 V CA 1.896 64.219 62.300 0.040 0.000 1.036 95 V CB -0.470 31.218 31.823 -0.225 0.000 0.654 95 V HN 0.286 nan 8.190 nan 0.000 0.451 96 Q N -0.069 119.629 119.800 -0.169 0.000 2.135 96 Q HA -0.271 4.170 4.340 0.167 0.000 0.204 96 Q C 2.469 178.302 176.000 -0.279 0.000 0.981 96 Q CA 1.943 57.352 55.803 -0.657 0.000 0.856 96 Q CB -0.097 28.047 28.738 -0.990 0.000 0.902 96 Q HN 0.549 nan 8.270 nan 0.000 0.425 97 R N -0.479 119.961 120.500 -0.100 0.000 2.081 97 R HA -0.144 4.296 4.340 0.167 0.000 0.235 97 R C 2.499 178.842 176.300 0.072 0.000 1.131 97 R CA 1.464 57.554 56.100 -0.017 0.000 0.960 97 R CB -0.623 29.678 30.300 0.002 0.000 0.856 97 R HN 0.421 nan 8.270 nan 0.000 0.436 98 C N -0.005 119.397 119.300 0.170 0.000 2.425 98 C HA -0.093 4.468 4.460 0.167 0.000 0.277 98 C C 2.299 177.423 174.990 0.224 0.000 1.280 98 C CA 0.522 59.687 59.018 0.246 0.000 1.744 98 C CB -1.044 26.972 27.740 0.460 0.000 1.989 98 C HN 0.568 nan 8.230 nan 0.000 0.491 99 Y N 0.507 120.841 120.300 0.058 0.000 2.314 99 Y HA 0.032 4.685 4.550 0.172 0.000 0.293 99 Y C 2.325 178.263 175.900 0.064 0.000 1.129 99 Y CA 1.485 59.575 58.100 -0.016 0.000 1.201 99 Y CB -0.303 38.030 38.460 -0.211 0.000 0.999 99 Y HN 0.249 nan 8.280 nan 0.000 0.541 100 L N -1.002 120.298 121.223 0.128 0.000 2.072 100 L HA -0.214 4.227 4.340 0.167 0.000 0.205 100 L C 2.016 178.946 176.870 0.100 0.000 1.079 100 L CA 1.085 55.975 54.840 0.084 0.000 0.752 100 L CB -0.424 41.635 42.059 -0.000 0.000 0.906 100 L HN 0.230 nan 8.230 nan 0.000 0.436 101 L N -0.980 120.301 121.223 0.097 0.000 2.217 101 L HA -0.117 4.323 4.340 0.167 0.000 0.211 101 L C 2.377 179.302 176.870 0.092 0.000 1.107 101 L CA 1.228 56.117 54.840 0.083 0.000 0.783 101 L CB -0.329 41.775 42.059 0.074 0.000 0.919 101 L HN 0.334 nan 8.230 nan 0.000 0.442 102 S N -0.936 114.846 115.700 0.136 0.000 2.556 102 S HA 0.309 4.879 4.470 0.167 0.000 0.216 102 S C 0.989 175.641 174.600 0.088 0.000 0.970 102 S CA -0.138 58.130 58.200 0.113 0.000 0.912 102 S CB -0.076 63.206 63.200 0.136 0.000 0.790 102 S HN 0.175 nan 8.310 nan 0.000 0.504 103 A N 3.499 126.424 122.820 0.176 0.000 2.520 103 A HA 0.396 4.816 4.320 0.167 0.000 0.235 103 A C -1.065 176.462 177.584 -0.095 0.000 1.065 103 A CA -0.900 51.210 52.037 0.121 0.000 0.764 103 A CB -0.116 18.998 19.000 0.191 0.000 1.002 103 A HN 0.387 nan 8.150 nan 0.000 0.502 104 P HA 0.280 nan 4.420 nan 0.000 0.255 104 P C 0.318 177.204 177.300 -0.691 0.000 1.427 104 P CA 0.973 63.907 63.100 -0.277 0.000 0.863 104 P CB -0.261 31.290 31.700 -0.249 0.000 1.444 105 G N 0.742 109.001 108.800 -0.901 0.000 2.316 105 G HA2 0.083 4.143 3.960 0.167 0.000 0.468 105 G HA3 0.083 4.143 3.960 0.167 0.000 0.468 105 G C -3.641 170.920 174.900 -0.564 0.000 1.523 105 G CA -0.961 43.447 45.100 -1.153 0.000 0.972 105 G HN -0.192 nan 8.290 nan 0.000 0.667 106 P HA 0.344 nan 4.420 nan 0.000 0.285 106 P C 0.221 177.442 177.300 -0.132 0.000 1.259 106 P CA -0.120 62.868 63.100 -0.187 0.000 0.794 106 P CB 1.134 32.754 31.700 -0.133 0.000 0.940 107 H N 0.617 119.719 119.070 0.053 0.000 2.363 107 H HA 0.050 4.708 4.556 0.170 0.000 0.301 107 H C 0.502 175.917 175.328 0.145 0.000 1.074 107 H CA 1.279 57.410 56.048 0.138 0.000 1.354 107 H CB 0.089 29.905 29.762 0.091 0.000 1.397 107 H HN 0.105 nan 8.280 nan 0.000 0.516 108 V N 1.145 121.153 119.914 0.158 0.000 2.709 108 V HA 0.261 4.481 4.120 0.167 0.000 0.308 108 V C -0.846 175.224 176.094 -0.041 0.000 1.062 108 V CA -0.887 61.446 62.300 0.054 0.000 0.901 108 V CB 2.389 34.218 31.823 0.010 0.000 1.003 108 V HN 0.029 nan 8.190 nan 0.000 0.425 109 L N 4.661 125.831 121.223 -0.089 0.000 2.309 109 L HA 0.558 4.998 4.340 0.167 0.000 0.282 109 L C -0.594 176.193 176.870 -0.138 0.000 1.036 109 L CA -0.298 54.446 54.840 -0.161 0.000 0.806 109 L CB 1.481 43.402 42.059 -0.230 0.000 1.220 109 L HN 0.437 nan 8.230 nan 0.000 0.429 110 L N 4.226 125.360 121.223 -0.148 0.000 2.301 110 L HA 0.416 4.856 4.340 0.167 0.000 0.278 110 L C -0.756 176.021 176.870 -0.154 0.000 1.022 110 L CA -0.339 54.406 54.840 -0.159 0.000 0.854 110 L CB 1.235 43.191 42.059 -0.171 0.000 1.226 110 L HN 0.400 nan 8.230 nan 0.000 0.429 111 L N 6.115 127.246 121.223 -0.154 0.000 2.334 111 L HA 0.348 4.788 4.340 0.167 0.000 0.286 111 L C -0.413 176.355 176.870 -0.170 0.000 1.108 111 L CA 0.136 54.898 54.840 -0.130 0.000 0.875 111 L CB 0.636 42.635 42.059 -0.101 0.000 1.246 111 L HN 0.283 nan 8.230 nan 0.000 0.439 112 V N 4.026 123.860 119.914 -0.134 0.000 2.530 112 V HA 0.451 4.671 4.120 0.167 0.000 0.282 112 V C 0.551 176.592 176.094 -0.089 0.000 1.048 112 V CA -0.151 62.070 62.300 -0.132 0.000 0.997 112 V CB 1.026 32.795 31.823 -0.089 0.000 0.987 112 V HN 0.826 nan 8.190 nan 0.000 0.477 113 T N 4.206 118.692 114.554 -0.113 0.000 2.956 113 T HA 0.335 4.785 4.350 0.167 0.000 0.312 113 T C -0.804 173.953 174.700 0.095 0.000 1.151 113 T CA -0.582 61.514 62.100 -0.006 0.000 1.024 113 T CB 1.733 70.606 68.868 0.009 0.000 1.140 113 T HN 0.779 nan 8.240 nan 0.000 0.473 114 Q N 3.240 123.126 119.800 0.143 0.000 2.304 114 Q HA 0.404 4.845 4.340 0.167 0.000 0.260 114 Q C -0.292 175.846 176.000 0.229 0.000 0.965 114 Q CA -0.648 55.248 55.803 0.156 0.000 0.898 114 Q CB 0.726 29.468 28.738 0.006 0.000 1.196 114 Q HN 0.712 nan 8.270 nan 0.000 0.402 115 L N 4.709 126.079 121.223 0.244 0.000 2.559 115 L HA 0.145 4.585 4.340 0.167 0.000 0.274 115 L C 1.073 178.017 176.870 0.124 0.000 1.205 115 L CA 1.980 56.941 54.840 0.202 0.000 0.907 115 L CB 0.195 42.267 42.059 0.021 0.000 1.153 115 L HN 0.958 nan 8.230 nan 0.000 0.490 116 G N 3.843 112.772 108.800 0.215 0.000 2.168 116 G HA2 -0.285 3.775 3.960 0.167 0.000 0.263 116 G HA3 -0.285 3.775 3.960 0.167 0.000 0.263 116 G C 0.561 175.561 174.900 0.166 0.000 0.977 116 G CA 0.460 45.695 45.100 0.225 0.000 0.659 116 G HN 0.616 nan 8.290 nan 0.000 0.533 117 R N -0.837 119.765 120.500 0.171 0.000 2.795 117 R HA 0.227 4.667 4.340 0.167 0.000 0.320 117 R C -0.787 175.612 176.300 0.164 0.000 1.223 117 R CA -0.592 55.579 56.100 0.119 0.000 1.305 117 R CB 0.265 30.587 30.300 0.037 0.000 1.318 117 R HN 0.374 nan 8.270 nan 0.000 0.636 118 Y N 2.281 122.634 120.300 0.089 0.000 2.535 118 Y HA 0.145 4.794 4.550 0.165 0.000 0.349 118 Y C 0.552 176.484 175.900 0.054 0.000 0.992 118 Y CA -0.198 57.949 58.100 0.078 0.000 1.248 118 Y CB 0.543 39.071 38.460 0.114 0.000 1.124 118 Y HN 0.233 nan 8.280 nan 0.000 0.520 119 T N -0.410 114.028 114.554 -0.193 0.000 2.876 119 T HA 0.261 4.711 4.350 0.167 0.000 0.277 119 T C 1.233 175.795 174.700 -0.231 0.000 0.997 119 T CA -0.284 61.736 62.100 -0.133 0.000 0.966 119 T CB 1.157 69.984 68.868 -0.067 0.000 1.312 119 T HN 0.448 nan 8.240 nan 0.000 0.598 120 S N 0.140 115.774 115.700 -0.111 0.000 2.400 120 S HA -0.157 4.413 4.470 0.167 0.000 0.232 120 S C 2.090 176.622 174.600 -0.114 0.000 1.025 120 S CA 1.332 59.478 58.200 -0.088 0.000 0.993 120 S CB -0.503 62.675 63.200 -0.036 0.000 0.808 120 S HN 0.679 nan 8.310 nan 0.000 0.478 121 Q N 0.423 120.152 119.800 -0.117 0.000 2.172 121 Q HA -0.103 4.337 4.340 0.167 0.000 0.200 121 Q C 1.369 177.282 176.000 -0.145 0.000 0.964 121 Q CA 1.221 56.969 55.803 -0.091 0.000 0.855 121 Q CB -0.216 28.490 28.738 -0.053 0.000 0.918 121 Q HN 0.556 nan 8.270 nan 0.000 0.444 122 D N 0.555 120.776 120.400 -0.299 0.000 2.144 122 D HA -0.151 4.589 4.640 0.167 0.000 0.200 122 D C 1.784 177.849 176.300 -0.392 0.000 0.978 122 D CA 0.953 54.686 54.000 -0.446 0.000 0.833 122 D CB 0.077 40.317 40.800 -0.933 0.000 0.961 122 D HN 0.188 nan 8.370 nan 0.000 0.470 123 Q N 0.113 119.682 119.800 -0.386 0.000 2.050 123 Q HA -0.189 4.251 4.340 0.167 0.000 0.202 123 Q C 2.184 178.176 176.000 -0.013 0.000 0.980 123 Q CA 1.133 56.887 55.803 -0.082 0.000 0.840 123 Q CB -0.056 28.672 28.738 -0.018 0.000 0.898 123 Q HN 0.381 nan 8.270 nan 0.000 0.424 124 Q N -0.177 119.602 119.800 -0.035 0.000 2.124 124 Q HA -0.130 4.311 4.340 0.167 0.000 0.202 124 Q C 2.016 178.028 176.000 0.021 0.000 0.977 124 Q CA 1.335 57.140 55.803 0.004 0.000 0.850 124 Q CB -0.137 28.603 28.738 0.003 0.000 0.901 124 Q HN 0.378 nan 8.270 nan 0.000 0.429 125 A N 0.685 123.508 122.820 0.006 0.000 1.969 125 A HA -0.039 4.381 4.320 0.167 0.000 0.218 125 A C 2.216 179.834 177.584 0.057 0.000 1.169 125 A CA 1.365 53.422 52.037 0.033 0.000 0.635 125 A CB -0.604 18.404 19.000 0.014 0.000 0.810 125 A HN 0.385 nan 8.150 nan 0.000 0.445 126 A N -1.191 121.663 122.820 0.058 0.000 1.969 126 A HA -0.122 4.298 4.320 0.167 0.000 0.218 126 A C 2.104 179.740 177.584 0.087 0.000 1.169 126 A CA 1.402 53.493 52.037 0.090 0.000 0.635 126 A CB -0.354 18.732 19.000 0.144 0.000 0.810 126 A HN 0.471 nan 8.150 nan 0.000 0.445 127 Q N -0.393 119.451 119.800 0.074 0.000 2.119 127 Q HA -0.094 4.346 4.340 0.167 0.000 0.201 127 Q C 2.141 178.185 176.000 0.074 0.000 0.972 127 Q CA 0.922 56.767 55.803 0.070 0.000 0.847 127 Q CB -0.328 28.443 28.738 0.054 0.000 0.903 127 Q HN 0.497 nan 8.270 nan 0.000 0.433 128 R N 0.149 120.692 120.500 0.072 0.000 2.120 128 R HA -0.053 4.387 4.340 0.167 0.000 0.234 128 R C 2.335 178.701 176.300 0.109 0.000 1.123 128 R CA 0.624 56.764 56.100 0.067 0.000 0.975 128 R CB -0.886 29.450 30.300 0.061 0.000 0.866 128 R HN 0.145 nan 8.270 nan 0.000 0.446 129 V N 1.588 121.597 119.914 0.160 0.000 2.287 129 V HA -0.270 3.950 4.120 0.167 0.000 0.248 129 V C 2.266 178.521 176.094 0.268 0.000 1.053 129 V CA 1.840 64.298 62.300 0.264 0.000 1.027 129 V CB -0.425 31.504 31.823 0.177 0.000 0.646 129 V HN 0.316 nan 8.190 nan 0.000 0.447 130 K N -0.228 120.275 120.400 0.171 0.000 2.097 130 K HA -0.227 4.193 4.320 0.167 0.000 0.206 130 K C 2.257 178.957 176.600 0.166 0.000 1.049 130 K CA 1.723 58.109 56.287 0.164 0.000 0.933 130 K CB -0.169 32.401 32.500 0.117 0.000 0.717 130 K HN 0.567 nan 8.250 nan 0.000 0.442 131 E N 0.964 121.232 120.200 0.113 0.000 2.046 131 E HA -0.139 4.311 4.350 0.167 0.000 0.190 131 E C 1.974 178.622 176.600 0.080 0.000 0.982 131 E CA 0.889 57.328 56.400 0.066 0.000 0.800 131 E CB 0.098 29.812 29.700 0.024 0.000 0.756 131 E HN 0.230 nan 8.360 nan 0.000 0.449 132 I N -0.424 120.153 120.570 0.013 0.000 2.333 132 I HA -0.164 4.106 4.170 0.167 0.000 0.246 132 I C 1.335 177.371 176.117 -0.135 0.000 1.106 132 I CA 0.793 61.978 61.300 -0.192 0.000 1.411 132 I CB 0.081 37.768 38.000 -0.521 0.000 1.082 132 I HN 0.100 nan 8.210 nan 0.000 0.420 133 F N 0.483 120.615 119.950 0.304 0.000 2.704 133 F HA 0.415 5.045 4.527 0.171 0.000 0.304 133 F C 1.076 177.213 175.800 0.562 0.000 1.094 133 F CA 0.204 58.453 58.000 0.415 0.000 1.275 133 F CB 0.234 39.383 39.000 0.247 0.000 1.073 133 F HN 0.028 nan 8.300 nan 0.000 0.586 134 G N 1.358 110.535 108.800 0.628 0.000 2.788 134 G HA2 -0.176 3.884 3.960 0.167 0.000 0.686 134 G HA3 -0.176 3.884 3.960 0.167 0.000 0.686 134 G C 0.414 175.504 174.900 0.316 0.000 1.147 134 G CA -0.240 45.166 45.100 0.511 0.000 0.755 134 G HN 0.442 nan 8.290 nan 0.000 0.634 135 E N 0.061 120.393 120.200 0.219 0.000 2.418 135 E HA -0.012 4.438 4.350 0.167 0.000 0.197 135 E C 1.087 177.743 176.600 0.093 0.000 1.026 135 E CA 1.159 57.642 56.400 0.138 0.000 0.862 135 E CB 0.143 29.918 29.700 0.125 0.000 0.799 135 E HN 0.363 nan 8.360 nan 0.000 0.518 136 D N 1.096 121.590 120.400 0.156 0.000 2.317 136 D HA 0.027 4.767 4.640 0.167 0.000 0.211 136 D C 1.789 178.065 176.300 -0.040 0.000 0.966 136 D CA 0.995 55.089 54.000 0.156 0.000 0.876 136 D CB 0.050 41.037 40.800 0.311 0.000 0.927 136 D HN 0.382 nan 8.370 nan 0.000 0.519 137 A N 0.400 123.026 122.820 -0.322 0.000 2.070 137 A HA -0.162 4.258 4.320 0.167 0.000 0.220 137 A C 2.033 179.400 177.584 -0.363 0.000 1.159 137 A CA 0.938 52.437 52.037 -0.896 0.000 0.656 137 A CB -0.364 18.285 19.000 -0.584 0.000 0.800 137 A HN 0.108 nan 8.150 nan 0.000 0.453 138 M N 0.159 119.671 119.600 -0.146 0.000 2.279 138 M HA -0.046 4.534 4.480 0.167 0.000 0.264 138 M C 1.855 178.120 176.300 -0.058 0.000 1.062 138 M CA 1.163 56.419 55.300 -0.074 0.000 1.099 138 M CB -0.745 31.841 32.600 -0.024 0.000 1.394 138 M HN 0.359 nan 8.290 nan 0.000 0.426 139 G N -2.216 106.565 108.800 -0.032 0.000 2.679 139 G HA2 -0.128 3.932 3.960 0.167 0.000 0.212 139 G HA3 -0.128 3.932 3.960 0.167 0.000 0.212 139 G C 1.096 175.957 174.900 -0.065 0.000 1.137 139 G CA 0.356 45.450 45.100 -0.010 0.000 0.787 139 G HN 0.598 nan 8.290 nan 0.000 0.534 140 H N -0.159 118.823 119.070 -0.146 0.000 2.512 140 H HA 0.173 4.828 4.556 0.164 0.000 0.276 140 H C -0.183 175.064 175.328 -0.135 0.000 1.126 140 H CA 0.000 55.977 56.048 -0.119 0.000 1.060 140 H CB 0.822 30.508 29.762 -0.126 0.000 1.646 140 H HN 0.108 nan 8.280 nan 0.000 0.571 141 T N 1.944 116.464 114.554 -0.058 0.000 2.823 141 T HA 0.463 4.913 4.350 0.167 0.000 0.279 141 T C 0.355 175.004 174.700 -0.086 0.000 0.998 141 T CA -0.428 61.621 62.100 -0.085 0.000 0.994 141 T CB 1.909 70.720 68.868 -0.094 0.000 0.960 141 T HN 0.110 nan 8.240 nan 0.000 0.448 142 I N 2.392 122.901 120.570 -0.102 0.000 2.433 142 I HA 0.377 4.648 4.170 0.167 0.000 0.292 142 I C -0.310 175.716 176.117 -0.151 0.000 1.001 142 I CA -1.216 60.018 61.300 -0.110 0.000 1.119 142 I CB 1.969 39.902 38.000 -0.111 0.000 1.289 142 I HN 0.268 nan 8.210 nan 0.000 0.438 143 V N 6.808 126.624 119.914 -0.163 0.000 2.408 143 V HA 0.170 4.390 4.120 0.167 0.000 0.267 143 V C -0.116 175.757 176.094 -0.368 0.000 1.047 143 V CA -0.355 61.767 62.300 -0.298 0.000 0.937 143 V CB 1.160 32.775 31.823 -0.346 0.000 0.999 143 V HN 0.380 nan 8.190 nan 0.000 0.472 144 L N 6.844 127.824 121.223 -0.406 0.000 2.280 144 L HA 0.587 5.027 4.340 0.167 0.000 0.287 144 L C -0.732 175.927 176.870 -0.353 0.000 1.023 144 L CA 0.159 54.795 54.840 -0.339 0.000 0.819 144 L CB 0.771 42.616 42.059 -0.358 0.000 1.212 144 L HN 0.438 nan 8.230 nan 0.000 0.420 145 F N 3.290 123.212 119.950 -0.047 0.000 2.405 145 F HA 0.457 5.084 4.527 0.166 0.000 0.355 145 F C 1.088 176.925 175.800 0.062 0.000 1.121 145 F CA -0.377 57.635 58.000 0.020 0.000 1.112 145 F CB 1.246 40.259 39.000 0.021 0.000 1.126 145 F HN 0.578 nan 8.300 nan 0.000 0.481 146 T N -1.195 113.513 114.554 0.256 0.000 2.824 146 T HA 0.303 4.753 4.350 0.167 0.000 0.277 146 T C -0.280 174.627 174.700 0.344 0.000 0.975 146 T CA -0.523 61.740 62.100 0.271 0.000 0.966 146 T CB 0.482 69.509 68.868 0.265 0.000 1.054 146 T HN 0.728 nan 8.240 nan 0.000 0.533 147 H N -1.667 117.461 119.070 0.097 0.000 2.839 147 H HA -0.121 4.536 4.556 0.169 0.000 0.298 147 H C 1.212 176.555 175.328 0.025 0.000 1.224 147 H CA 0.770 56.850 56.048 0.054 0.000 1.144 147 H CB -1.641 28.147 29.762 0.044 0.000 1.372 147 H HN 0.795 nan 8.280 nan 0.000 0.408 148 K N 1.325 121.787 120.400 0.103 0.000 2.228 148 K HA -0.235 4.185 4.320 0.167 0.000 0.205 148 K C 1.994 178.598 176.600 0.007 0.000 1.045 148 K CA 1.807 58.124 56.287 0.050 0.000 0.931 148 K CB 0.114 32.658 32.500 0.073 0.000 0.727 148 K HN 0.653 nan 8.250 nan 0.000 0.458 149 E N 0.574 120.783 120.200 0.014 0.000 2.209 149 E HA -0.239 4.211 4.350 0.167 0.000 0.196 149 E C 0.944 177.545 176.600 0.000 0.000 0.993 149 E CA 1.630 58.032 56.400 0.003 0.000 0.819 149 E CB -0.400 29.301 29.700 0.002 0.000 0.745 149 E HN 0.386 nan 8.360 nan 0.000 0.477 150 D N 1.169 121.574 120.400 0.007 0.000 2.218 150 D HA -0.057 4.683 4.640 0.167 0.000 0.204 150 D C 2.039 178.292 176.300 -0.079 0.000 0.976 150 D CA 0.687 54.675 54.000 -0.021 0.000 0.853 150 D CB -0.233 40.554 40.800 -0.021 0.000 0.939 150 D HN 0.206 nan 8.370 nan 0.000 0.481 151 L N -0.204 120.948 121.223 -0.119 0.000 2.265 151 L HA -0.112 4.328 4.340 0.167 0.000 0.215 151 L C 0.537 177.374 176.870 -0.055 0.000 1.117 151 L CA 0.307 55.064 54.840 -0.138 0.000 0.782 151 L CB -0.414 41.556 42.059 -0.149 0.000 0.914 151 L HN 0.089 nan 8.230 nan 0.000 0.441 152 N N -0.150 118.531 118.700 -0.033 0.000 2.758 152 N HA -0.210 4.630 4.740 0.167 0.000 0.248 152 N C 0.744 176.249 175.510 -0.008 0.000 1.076 152 N CA 0.959 54.001 53.050 -0.012 0.000 0.696 152 N CB -1.054 37.431 38.487 -0.004 0.000 0.979 152 N HN 0.553 nan 8.380 nan 0.000 0.550 153 G N -2.866 105.927 108.800 -0.011 0.000 2.336 153 G HA2 -0.184 3.876 3.960 0.167 0.000 0.233 153 G HA3 -0.184 3.876 3.960 0.167 0.000 0.233 153 G C 0.731 175.629 174.900 -0.004 0.000 1.053 153 G CA 0.458 45.555 45.100 -0.006 0.000 0.625 153 G HN 1.144 nan 8.290 nan 0.000 0.511 154 G N 0.739 109.536 108.800 -0.005 0.000 2.630 154 G HA2 0.522 4.582 3.960 0.167 0.000 0.236 154 G HA3 0.522 4.582 3.960 0.167 0.000 0.236 154 G C 0.687 175.586 174.900 -0.001 0.000 1.248 154 G CA 1.220 46.322 45.100 0.004 0.000 0.844 154 G HN 1.745 nan 8.290 nan 0.000 0.588 155 S N 0.707 116.414 115.700 0.012 0.000 2.580 155 S HA 0.146 4.716 4.470 0.167 0.000 0.274 155 S C 1.284 175.894 174.600 0.017 0.000 1.329 155 S CA -0.507 57.700 58.200 0.011 0.000 1.036 155 S CB 1.530 64.737 63.200 0.012 0.000 0.919 155 S HN 0.737 nan 8.310 nan 0.000 0.515 156 L N 2.264 123.487 121.223 0.000 0.000 2.072 156 L HA 0.056 4.496 4.340 0.167 0.000 0.205 156 L C 2.084 178.966 176.870 0.019 0.000 1.079 156 L CA 1.745 56.572 54.840 -0.023 0.000 0.752 156 L CB -0.950 41.086 42.059 -0.037 0.000 0.906 156 L HN 0.800 nan 8.230 nan 0.000 0.436 157 M N -0.446 119.169 119.600 0.025 0.000 2.117 157 M HA -0.158 4.422 4.480 0.167 0.000 0.262 157 M C 1.995 178.329 176.300 0.056 0.000 1.065 157 M CA 1.894 57.214 55.300 0.034 0.000 1.114 157 M CB -1.158 31.456 32.600 0.024 0.000 1.361 157 M HN 0.253 nan 8.290 nan 0.000 0.408 158 D N -0.716 119.713 120.400 0.047 0.000 2.117 158 D HA -0.194 4.546 4.640 0.167 0.000 0.198 158 D C 2.032 178.390 176.300 0.096 0.000 0.982 158 D CA 1.125 55.152 54.000 0.045 0.000 0.828 158 D CB -0.217 40.593 40.800 0.017 0.000 0.967 158 D HN 0.443 nan 8.370 nan 0.000 0.464 159 Y N 0.057 120.338 120.300 -0.032 0.000 2.128 159 Y HA -0.203 4.448 4.550 0.168 0.000 0.284 159 Y C 2.124 177.986 175.900 -0.063 0.000 1.154 159 Y CA 1.829 59.896 58.100 -0.054 0.000 1.149 159 Y CB -0.377 38.022 38.460 -0.102 0.000 0.976 159 Y HN -0.025 nan 8.280 nan 0.000 0.505 160 M N -0.582 119.024 119.600 0.011 0.000 2.394 160 M HA -0.152 4.429 4.480 0.167 0.000 0.264 160 M C 2.152 178.414 176.300 -0.063 0.000 1.073 160 M CA 1.434 56.683 55.300 -0.085 0.000 1.111 160 M CB -0.869 31.697 32.600 -0.056 0.000 1.401 160 M HN 0.455 nan 8.290 nan 0.000 0.448 161 H N -0.613 118.401 119.070 -0.094 0.000 2.428 161 H HA -0.046 4.610 4.556 0.166 0.000 0.296 161 H C 0.379 175.644 175.328 -0.105 0.000 1.062 161 H CA 1.400 57.402 56.048 -0.077 0.000 1.350 161 H CB 0.282 30.015 29.762 -0.048 0.000 1.403 161 H HN 0.340 nan 8.280 nan 0.000 0.533 162 D N 0.561 120.919 120.400 -0.070 0.000 2.368 162 D HA -0.013 4.727 4.640 0.167 0.000 0.218 162 D C 0.180 176.335 176.300 -0.243 0.000 1.112 162 D CA 0.037 53.958 54.000 -0.132 0.000 0.834 162 D CB 0.428 41.190 40.800 -0.063 0.000 0.953 162 D HN 0.082 nan 8.370 nan 0.000 0.505 163 S N 1.878 117.400 115.700 -0.296 0.000 2.505 163 S HA 0.014 4.584 4.470 0.167 0.000 0.276 163 S C 0.930 175.419 174.600 -0.184 0.000 1.274 163 S CA -0.584 57.430 58.200 -0.309 0.000 1.053 163 S CB 0.909 63.925 63.200 -0.306 0.000 0.919 163 S HN 0.107 nan 8.310 nan 0.000 0.490 164 D N 3.533 123.847 120.400 -0.143 0.000 2.339 164 D HA -0.044 4.696 4.640 0.167 0.000 0.217 164 D C 0.152 176.421 176.300 -0.052 0.000 1.050 164 D CA -0.086 53.861 54.000 -0.088 0.000 0.856 164 D CB -0.397 40.362 40.800 -0.068 0.000 0.922 164 D HN 0.409 nan 8.370 nan 0.000 0.518 165 N N 1.856 120.529 118.700 -0.046 0.000 2.421 165 N HA 0.004 4.844 4.740 0.167 0.000 0.260 165 N C 0.784 176.288 175.510 -0.010 0.000 1.173 165 N CA 0.007 53.058 53.050 0.001 0.000 0.960 165 N CB 0.673 39.183 38.487 0.039 0.000 1.273 165 N HN 0.113 nan 8.380 nan 0.000 0.497 166 K N 2.032 122.433 120.400 0.001 0.000 2.074 166 K HA -0.184 4.236 4.320 0.167 0.000 0.209 166 K C 1.686 178.292 176.600 0.011 0.000 1.048 166 K CA 1.760 58.046 56.287 -0.002 0.000 0.926 166 K CB 0.053 32.557 32.500 0.006 0.000 0.713 166 K HN 0.563 nan 8.250 nan 0.000 0.444 167 A N 1.078 123.932 122.820 0.056 0.000 1.898 167 A HA -0.145 4.275 4.320 0.167 0.000 0.216 167 A C 2.054 179.634 177.584 -0.007 0.000 1.181 167 A CA 1.120 53.221 52.037 0.106 0.000 0.620 167 A CB -0.489 18.658 19.000 0.245 0.000 0.819 167 A HN 0.250 nan 8.150 nan 0.000 0.442 168 L N -0.196 120.930 121.223 -0.162 0.000 2.083 168 L HA -0.073 4.367 4.340 0.167 0.000 0.209 168 L C 2.458 179.200 176.870 -0.214 0.000 1.083 168 L CA 2.439 56.987 54.840 -0.486 0.000 0.752 168 L CB -0.700 41.136 42.059 -0.371 0.000 0.899 168 L HN 0.271 nan 8.230 nan 0.000 0.433 169 S N -0.690 114.946 115.700 -0.106 0.000 2.368 169 S HA -0.175 4.395 4.470 0.167 0.000 0.225 169 S C 1.978 176.548 174.600 -0.050 0.000 1.030 169 S CA 1.169 59.330 58.200 -0.066 0.000 0.999 169 S CB -0.196 62.969 63.200 -0.059 0.000 0.844 169 S HN 0.411 nan 8.310 nan 0.000 0.459 170 K N 0.487 120.864 120.400 -0.039 0.000 2.032 170 K HA -0.137 4.283 4.320 0.167 0.000 0.209 170 K C 2.128 178.715 176.600 -0.021 0.000 1.048 170 K CA 1.317 57.594 56.287 -0.017 0.000 0.927 170 K CB -0.405 32.100 32.500 0.009 0.000 0.712 170 K HN 0.214 nan 8.250 nan 0.000 0.441 171 L N 0.923 122.120 121.223 -0.043 0.000 1.994 171 L HA -0.185 4.255 4.340 0.167 0.000 0.208 171 L C 2.090 178.932 176.870 -0.047 0.000 1.071 171 L CA 1.475 56.289 54.840 -0.043 0.000 0.745 171 L CB -0.461 41.544 42.059 -0.089 0.000 0.892 171 L HN -0.075 nan 8.230 nan 0.000 0.431 172 V N 0.195 120.076 119.914 -0.054 0.000 2.332 172 V HA -0.340 3.880 4.120 0.167 0.000 0.248 172 V C 2.792 178.879 176.094 -0.013 0.000 1.055 172 V CA 1.784 64.075 62.300 -0.014 0.000 1.038 172 V CB -1.446 30.394 31.823 0.029 0.000 0.651 172 V HN 0.634 nan 8.190 nan 0.000 0.450 173 A N -0.230 122.580 122.820 -0.017 0.000 1.972 173 A HA -0.062 4.358 4.320 0.167 0.000 0.219 173 A C 2.370 179.945 177.584 -0.014 0.000 1.169 173 A CA 1.921 53.949 52.037 -0.014 0.000 0.635 173 A CB -0.623 18.368 19.000 -0.016 0.000 0.810 173 A HN 0.586 nan 8.150 nan 0.000 0.446 174 A N -1.523 121.288 122.820 -0.015 0.000 1.968 174 A HA -0.067 4.353 4.320 0.167 0.000 0.217 174 A C 1.753 179.324 177.584 -0.020 0.000 1.169 174 A CA 1.369 53.398 52.037 -0.012 0.000 0.638 174 A CB -0.852 18.146 19.000 -0.004 0.000 0.812 174 A HN 0.557 nan 8.150 nan 0.000 0.446 175 C N -0.079 119.206 119.300 -0.026 0.000 2.396 175 C HA 0.461 5.021 4.460 0.167 0.000 0.334 175 C C 1.859 176.830 174.990 -0.033 0.000 1.313 175 C CA -0.078 58.918 59.018 -0.037 0.000 1.719 175 C CB -1.651 26.061 27.740 -0.047 0.000 1.893 175 C HN 0.954 nan 8.230 nan 0.000 0.589 176 G N 0.725 109.510 108.800 -0.026 0.000 2.187 176 G HA2 -0.079 3.981 3.960 0.167 0.000 0.261 176 G HA3 -0.079 3.981 3.960 0.167 0.000 0.261 176 G C 1.009 175.901 174.900 -0.014 0.000 1.000 176 G CA 0.651 45.737 45.100 -0.023 0.000 0.718 176 G HN 1.555 nan 8.290 nan 0.000 0.519 177 G N -1.531 107.265 108.800 -0.006 0.000 2.159 177 G HA2 -0.275 3.785 3.960 0.167 0.000 0.256 177 G HA3 -0.275 3.785 3.960 0.167 0.000 0.256 177 G C 0.361 175.271 174.900 0.016 0.000 0.977 177 G CA 0.740 45.846 45.100 0.009 0.000 0.652 177 G HN 1.092 nan 8.290 nan 0.000 0.531 178 R N 0.642 121.142 120.500 0.000 0.000 2.291 178 R HA 0.530 4.970 4.340 0.167 0.000 0.333 178 R C 0.788 177.098 176.300 0.017 0.000 1.082 178 R CA 0.367 56.465 56.100 -0.004 0.000 0.948 178 R CB 0.103 30.382 30.300 -0.034 0.000 1.009 178 R HN 0.667 nan 8.270 nan 0.000 0.460 179 I N -1.661 118.943 120.570 0.058 0.000 2.828 179 I HA 0.680 4.950 4.170 0.167 0.000 0.302 179 I C -0.764 175.420 176.117 0.112 0.000 1.101 179 I CA -1.052 60.333 61.300 0.142 0.000 1.031 179 I CB 2.313 40.495 38.000 0.303 0.000 1.231 179 I HN 0.468 nan 8.210 nan 0.000 0.427 180 C N 3.734 123.119 119.300 0.142 0.000 3.086 180 C HA 0.925 5.485 4.460 0.167 0.000 0.311 180 C C -0.623 174.459 174.990 0.153 0.000 1.260 180 C CA 0.043 59.106 59.018 0.075 0.000 1.426 180 C CB 1.530 29.218 27.740 -0.086 0.000 1.826 180 C HN 1.131 nan 8.230 nan 0.000 0.474 181 A N 3.163 126.081 122.820 0.163 0.000 2.371 181 A HA 0.916 5.336 4.320 0.167 0.000 0.311 181 A C -1.557 176.273 177.584 0.409 0.000 1.068 181 A CA -0.213 51.964 52.037 0.233 0.000 0.744 181 A CB 0.821 19.916 19.000 0.159 0.000 1.239 181 A HN 0.657 nan 8.150 nan 0.000 0.435 182 F N 1.678 121.659 119.950 0.052 0.000 2.518 182 F HA 0.412 5.025 4.527 0.143 0.000 0.323 182 F C 0.037 175.834 175.800 -0.004 0.000 1.129 182 F CA -1.384 56.623 58.000 0.013 0.000 0.920 182 F CB 2.277 41.279 39.000 0.002 0.000 1.160 182 F HN 0.611 nan 8.300 nan 0.000 0.440 183 N N 3.418 122.136 118.700 0.031 0.000 2.645 183 N HA 0.107 4.947 4.740 0.167 0.000 0.233 183 N C 0.573 176.017 175.510 -0.110 0.000 1.058 183 N CA 0.072 53.095 53.050 -0.046 0.000 0.942 183 N CB 0.039 38.493 38.487 -0.055 0.000 1.210 183 N HN 0.394 nan 8.380 nan 0.000 0.512 184 N N 2.148 120.801 118.700 -0.078 0.000 2.443 184 N HA -0.070 4.770 4.740 0.167 0.000 0.184 184 N C 0.620 176.079 175.510 -0.085 0.000 1.037 184 N CA 0.729 53.735 53.050 -0.073 0.000 0.896 184 N CB 0.147 38.628 38.487 -0.010 0.000 0.959 184 N HN 0.538 nan 8.380 nan 0.000 0.442 185 R N 0.104 120.549 120.500 -0.091 0.000 2.359 185 R HA 0.297 4.737 4.340 0.167 0.000 0.231 185 R C 0.211 176.471 176.300 -0.066 0.000 0.913 185 R CA -0.238 55.820 56.100 -0.070 0.000 1.075 185 R CB 0.456 30.716 30.300 -0.065 0.000 1.087 185 R HN 0.028 nan 8.270 nan 0.000 0.515 186 A N 1.263 124.031 122.820 -0.087 0.000 2.407 186 A HA 0.196 4.616 4.320 0.167 0.000 0.248 186 A C -0.152 177.390 177.584 -0.071 0.000 1.082 186 A CA 0.015 52.004 52.037 -0.080 0.000 0.785 186 A CB 0.425 19.364 19.000 -0.103 0.000 1.020 186 A HN 0.201 nan 8.150 nan 0.000 0.489 187 E N 0.060 120.229 120.200 -0.051 0.000 2.339 187 E HA 0.582 5.032 4.350 0.167 0.000 0.262 187 E C 0.678 177.260 176.600 -0.031 0.000 0.934 187 E CA -0.254 56.123 56.400 -0.038 0.000 0.802 187 E CB 1.724 31.407 29.700 -0.028 0.000 1.275 187 E HN 1.348 nan 8.360 nan 0.000 0.427 188 G N 0.999 109.787 108.800 -0.021 0.000 2.550 188 G HA2 -0.386 3.674 3.960 0.167 0.000 0.277 188 G HA3 -0.386 3.674 3.960 0.167 0.000 0.277 188 G C 0.925 175.821 174.900 -0.008 0.000 1.190 188 G CA 0.501 45.593 45.100 -0.013 0.000 0.971 188 G HN 0.738 nan 8.290 nan 0.000 0.559 189 S N 0.145 115.843 115.700 -0.005 0.000 2.453 189 S HA -0.061 4.509 4.470 0.167 0.000 0.231 189 S C 1.855 176.457 174.600 0.002 0.000 1.005 189 S CA 1.757 59.960 58.200 0.005 0.000 0.949 189 S CB -0.178 63.025 63.200 0.004 0.000 0.774 189 S HN 0.845 nan 8.310 nan 0.000 0.510 190 N N 1.948 120.640 118.700 -0.013 0.000 2.309 190 N HA -0.117 4.723 4.740 0.167 0.000 0.182 190 N C 1.786 177.264 175.510 -0.054 0.000 1.018 190 N CA 1.375 54.409 53.050 -0.026 0.000 0.876 190 N CB -0.401 38.068 38.487 -0.030 0.000 0.972 190 N HN 0.781 nan 8.380 nan 0.000 0.434 191 Q N -0.088 119.676 119.800 -0.061 0.000 2.096 191 Q HA -0.082 4.358 4.340 0.167 0.000 0.197 191 Q C 0.937 176.896 176.000 -0.069 0.000 0.964 191 Q CA 1.274 57.011 55.803 -0.110 0.000 0.838 191 Q CB 0.002 28.684 28.738 -0.093 0.000 0.906 191 Q HN 0.289 nan 8.270 nan 0.000 0.444 192 D N 0.932 121.349 120.400 0.027 0.000 2.123 192 D HA -0.170 4.570 4.640 0.167 0.000 0.196 192 D C 1.402 177.788 176.300 0.143 0.000 0.992 192 D CA 1.319 55.408 54.000 0.148 0.000 0.833 192 D CB -0.197 40.690 40.800 0.145 0.000 0.954 192 D HN 0.360 nan 8.370 nan 0.000 0.455 193 D N 0.880 121.320 120.400 0.067 0.000 2.092 193 D HA -0.174 4.566 4.640 0.167 0.000 0.193 193 D C 2.319 178.646 176.300 0.046 0.000 0.994 193 D CA 1.157 55.194 54.000 0.061 0.000 0.828 193 D CB -0.373 40.446 40.800 0.032 0.000 0.963 193 D HN 0.520 nan 8.370 nan 0.000 0.450 194 Q N 0.395 120.183 119.800 -0.018 0.000 2.119 194 Q HA -0.062 4.378 4.340 0.167 0.000 0.201 194 Q C 2.131 178.193 176.000 0.104 0.000 0.972 194 Q CA 1.097 56.900 55.803 0.001 0.000 0.847 194 Q CB -0.346 28.298 28.738 -0.158 0.000 0.903 194 Q HN 0.118 nan 8.270 nan 0.000 0.433 195 V N 1.545 121.425 119.914 -0.058 0.000 2.358 195 V HA -0.244 3.976 4.120 0.167 0.000 0.246 195 V C 2.401 178.354 176.094 -0.236 0.000 1.047 195 V CA 1.977 64.225 62.300 -0.086 0.000 1.035 195 V CB -0.650 31.012 31.823 -0.268 0.000 0.658 195 V HN 0.352 nan 8.190 nan 0.000 0.452 196 K N 1.105 121.472 120.400 -0.054 0.000 2.074 196 K HA -0.258 4.162 4.320 0.167 0.000 0.209 196 K C 2.033 178.661 176.600 0.046 0.000 1.048 196 K CA 2.188 58.542 56.287 0.112 0.000 0.926 196 K CB -0.416 32.247 32.500 0.271 0.000 0.713 196 K HN 0.533 nan 8.250 nan 0.000 0.444 197 E N -0.461 119.774 120.200 0.058 0.000 2.051 197 E HA -0.173 4.277 4.350 0.167 0.000 0.192 197 E C 1.909 178.521 176.600 0.021 0.000 0.991 197 E CA 1.191 57.626 56.400 0.057 0.000 0.799 197 E CB -0.179 29.573 29.700 0.087 0.000 0.748 197 E HN 0.308 nan 8.360 nan 0.000 0.449 198 L N 0.391 121.623 121.223 0.015 0.000 2.046 198 L HA -0.200 4.240 4.340 0.167 0.000 0.208 198 L C 2.095 178.893 176.870 -0.119 0.000 1.077 198 L CA 1.602 56.399 54.840 -0.072 0.000 0.747 198 L CB -0.268 41.723 42.059 -0.114 0.000 0.896 198 L HN 0.209 nan 8.230 nan 0.000 0.432 199 M N -0.726 118.764 119.600 -0.184 0.000 2.159 199 M HA -0.178 4.402 4.480 0.167 0.000 0.263 199 M C 1.922 178.188 176.300 -0.055 0.000 1.063 199 M CA 1.382 56.564 55.300 -0.198 0.000 1.110 199 M CB -1.447 30.924 32.600 -0.382 0.000 1.374 199 M HN 0.260 nan 8.290 nan 0.000 0.411 200 D N -0.077 120.317 120.400 -0.010 0.000 2.144 200 D HA -0.120 4.620 4.640 0.167 0.000 0.199 200 D C 2.181 178.479 176.300 -0.002 0.000 0.984 200 D CA 1.123 55.134 54.000 0.018 0.000 0.834 200 D CB -0.361 40.460 40.800 0.035 0.000 0.955 200 D HN 0.355 nan 8.370 nan 0.000 0.465 201 C N 0.275 119.563 119.300 -0.020 0.000 2.446 201 C HA 0.010 4.570 4.460 0.167 0.000 0.277 201 C C 2.821 177.789 174.990 -0.037 0.000 1.275 201 C CA -0.126 58.875 59.018 -0.028 0.000 1.727 201 C CB -0.896 26.821 27.740 -0.038 0.000 2.010 201 C HN 0.331 nan 8.230 nan 0.000 0.486 202 I N 0.894 121.434 120.570 -0.050 0.000 2.286 202 I HA -0.208 4.062 4.170 0.167 0.000 0.248 202 I C 2.694 178.796 176.117 -0.025 0.000 1.115 202 I CA 1.539 62.812 61.300 -0.045 0.000 1.392 202 I CB -0.570 37.392 38.000 -0.064 0.000 1.065 202 I HN 0.469 nan 8.210 nan 0.000 0.418 203 E N 1.143 121.335 120.200 -0.014 0.000 2.077 203 E HA -0.272 4.178 4.350 0.167 0.000 0.193 203 E C 1.481 178.080 176.600 -0.001 0.000 0.989 203 E CA 1.817 58.219 56.400 0.003 0.000 0.800 203 E CB 0.099 29.813 29.700 0.022 0.000 0.746 203 E HN 0.442 nan 8.360 nan 0.000 0.452 204 D N -0.000 120.396 120.400 -0.007 0.000 2.183 204 D HA -0.107 4.634 4.640 0.167 0.000 0.203 204 D C 1.785 178.070 176.300 -0.024 0.000 0.969 204 D CA 0.398 54.391 54.000 -0.011 0.000 0.842 204 D CB -0.049 40.745 40.800 -0.010 0.000 0.957 204 D HN 0.131 nan 8.370 nan 0.000 0.484 205 L N 0.323 121.524 121.223 -0.036 0.000 1.994 205 L HA -0.080 4.360 4.340 0.167 0.000 0.208 205 L C 1.831 178.668 176.870 -0.056 0.000 1.071 205 L CA 1.584 56.387 54.840 -0.062 0.000 0.745 205 L CB -0.506 41.508 42.059 -0.075 0.000 0.892 205 L HN 0.059 nan 8.230 nan 0.000 0.431 206 L N -1.356 119.855 121.223 -0.019 0.000 2.131 206 L HA -0.218 4.222 4.340 0.167 0.000 0.210 206 L C 2.526 179.402 176.870 0.009 0.000 1.092 206 L CA 1.357 56.205 54.840 0.013 0.000 0.759 206 L CB -0.456 41.619 42.059 0.027 0.000 0.903 206 L HN 0.407 nan 8.230 nan 0.000 0.435 207 M N 0.111 119.711 119.600 -0.000 0.000 2.132 207 M HA -0.229 4.351 4.480 0.167 0.000 0.263 207 M C 2.154 178.451 176.300 -0.005 0.000 1.065 207 M CA 1.775 57.076 55.300 0.002 0.000 1.122 207 M CB -0.257 32.344 32.600 0.002 0.000 1.365 207 M HN 0.176 nan 8.290 nan 0.000 0.411 208 E N -0.505 119.684 120.200 -0.019 0.000 2.106 208 E HA -0.184 4.266 4.350 0.167 0.000 0.192 208 E C 1.029 177.613 176.600 -0.027 0.000 0.984 208 E CA 0.973 57.357 56.400 -0.026 0.000 0.806 208 E CB 0.121 29.795 29.700 -0.043 0.000 0.750 208 E HN 0.299 nan 8.360 nan 0.000 0.458 209 K N 0.628 121.009 120.400 -0.032 0.000 2.417 209 K HA 0.068 4.488 4.320 0.167 0.000 0.196 209 K C 0.071 176.685 176.600 0.024 0.000 1.023 209 K CA 0.051 56.329 56.287 -0.014 0.000 1.122 209 K CB 0.208 32.681 32.500 -0.045 0.000 0.850 209 K HN 0.182 nan 8.250 nan 0.000 0.521 210 N N 0.531 119.243 118.700 0.020 0.000 2.747 210 N HA -0.191 4.649 4.740 0.167 0.000 0.249 210 N C 0.652 176.190 175.510 0.047 0.000 1.107 210 N CA 1.035 54.101 53.050 0.028 0.000 0.707 210 N CB -1.340 37.160 38.487 0.022 0.000 1.054 210 N HN 0.534 nan 8.380 nan 0.000 0.555 211 G N -0.809 108.030 108.800 0.064 0.000 2.159 211 G HA2 -0.293 3.767 3.960 0.167 0.000 0.256 211 G HA3 -0.293 3.767 3.960 0.167 0.000 0.256 211 G C -0.209 174.798 174.900 0.178 0.000 0.977 211 G CA 0.507 45.667 45.100 0.101 0.000 0.652 211 G HN 0.497 nan 8.290 nan 0.000 0.531 212 D N 0.712 121.196 120.400 0.140 0.000 2.372 212 D HA 0.484 5.224 4.640 0.167 0.000 0.243 212 D C 1.003 177.417 176.300 0.189 0.000 1.121 212 D CA 0.275 54.330 54.000 0.091 0.000 0.898 212 D CB 0.485 41.291 40.800 0.011 0.000 1.202 212 D HN 0.760 nan 8.370 nan 0.000 0.428 213 H N -1.045 118.028 119.070 0.004 0.000 2.482 213 H HA 0.341 4.997 4.556 0.167 0.000 0.344 213 H C -0.568 174.599 175.328 -0.269 0.000 1.151 213 H CA -1.018 54.879 56.048 -0.251 0.000 1.300 213 H CB 0.352 29.697 29.762 -0.695 0.000 1.494 213 H HN 0.335 nan 8.280 nan 0.000 0.542 214 Y N 1.367 121.320 120.300 -0.579 0.000 2.480 214 Y HA 0.346 4.994 4.550 0.164 0.000 0.338 214 Y C 0.070 175.755 175.900 -0.359 0.000 1.220 214 Y CA 0.625 58.268 58.100 -0.763 0.000 1.430 214 Y CB 0.885 38.840 38.460 -0.841 0.000 1.311 214 Y HN 0.963 nan 8.280 nan 0.000 0.575 215 T N 4.985 118.921 114.554 -1.029 0.000 2.821 215 T HA 0.538 4.988 4.350 0.167 0.000 0.306 215 T C -1.565 172.786 174.700 -0.581 0.000 1.313 215 T CA -0.702 61.016 62.100 -0.636 0.000 1.012 215 T CB 0.811 69.510 68.868 -0.283 0.000 1.298 215 T HN 0.967 nan 8.240 nan 0.000 0.502 216 N N -0.435 118.227 118.700 -0.065 0.000 3.344 216 N HA 0.404 5.244 4.740 0.167 0.000 0.296 216 N C 1.245 176.790 175.510 0.059 0.000 1.571 216 N CA -0.083 52.979 53.050 0.021 0.000 0.844 216 N CB -0.063 38.506 38.487 0.136 0.000 1.718 216 N HN 0.692 nan 8.380 nan 0.000 0.589 217 G N -0.282 108.536 108.800 0.030 0.000 2.450 217 G HA2 -0.113 3.947 3.960 0.167 0.000 0.220 217 G HA3 -0.113 3.947 3.960 0.167 0.000 0.220 217 G C 1.056 175.864 174.900 -0.153 0.000 1.130 217 G CA 0.956 46.040 45.100 -0.027 0.000 0.760 217 G HN 0.422 nan 8.290 nan 0.000 0.557 218 L N -1.360 119.657 121.223 -0.344 0.000 2.095 218 L HA 0.040 4.480 4.340 0.167 0.000 0.204 218 L C 2.596 179.389 176.870 -0.128 0.000 1.080 218 L CA 0.609 55.153 54.840 -0.493 0.000 0.759 218 L CB -0.517 40.915 42.059 -1.045 0.000 0.914 218 L HN 0.101 nan 8.230 nan 0.000 0.439 219 Y N 0.476 120.859 120.300 0.138 0.000 2.181 219 Y HA -0.229 4.421 4.550 0.167 0.000 0.288 219 Y C 2.985 178.938 175.900 0.089 0.000 1.146 219 Y CA 1.552 59.767 58.100 0.192 0.000 1.164 219 Y CB -0.640 37.903 38.460 0.139 0.000 0.982 219 Y HN 0.098 nan 8.280 nan 0.000 0.515 220 S N -0.015 115.793 115.700 0.180 0.000 2.382 220 S HA -0.191 4.379 4.470 0.167 0.000 0.228 220 S C 2.027 176.666 174.600 0.065 0.000 1.027 220 S CA 1.290 59.548 58.200 0.096 0.000 0.991 220 S CB -0.678 62.553 63.200 0.052 0.000 0.823 220 S HN 0.372 nan 8.310 nan 0.000 0.469 221 L N 1.660 122.902 121.223 0.031 0.000 2.131 221 L HA 0.008 4.448 4.340 0.167 0.000 0.210 221 L C 1.798 178.719 176.870 0.085 0.000 1.092 221 L CA 1.486 56.337 54.840 0.018 0.000 0.759 221 L CB -0.385 41.628 42.059 -0.076 0.000 0.903 221 L HN 0.292 nan 8.230 nan 0.000 0.435 222 I N -0.585 120.067 120.570 0.136 0.000 2.286 222 I HA -0.178 4.092 4.170 0.167 0.000 0.245 222 I C 2.060 178.234 176.117 0.096 0.000 1.104 222 I CA 0.741 62.123 61.300 0.137 0.000 1.397 222 I CB -0.952 37.151 38.000 0.172 0.000 1.072 222 I HN 0.437 nan 8.210 nan 0.000 0.417 236 V N -2.543 117.384 119.914 0.022 0.000 2.809 236 V HA 0.146 4.366 4.120 0.167 0.000 0.256 236 V C 2.433 178.562 176.094 0.057 0.000 1.080 236 V CA 2.536 64.852 62.300 0.027 0.000 1.102 236 V CB -1.253 30.571 31.823 0.002 0.000 0.705 236 V HN 1.319 nan 8.190 nan 0.000 0.475 237 K N 0.799 121.219 120.400 0.034 0.000 2.062 237 K HA -0.085 4.336 4.320 0.167 0.000 0.205 237 K C 2.122 178.728 176.600 0.010 0.000 1.051 237 K CA 1.490 57.785 56.287 0.014 0.000 0.941 237 K CB -0.835 31.665 32.500 -0.001 0.000 0.719 237 K HN 0.669 nan 8.250 nan 0.000 0.440 238 E N -1.255 118.959 120.200 0.024 0.000 2.106 238 E HA -0.105 4.345 4.350 0.167 0.000 0.192 238 E C 1.871 178.469 176.600 -0.004 0.000 0.984 238 E CA 0.987 57.388 56.400 0.002 0.000 0.806 238 E CB -0.154 29.551 29.700 0.008 0.000 0.750 238 E HN 0.601 nan 8.360 nan 0.000 0.458 239 F N 1.553 121.450 119.950 -0.088 0.000 2.146 239 F HA -0.127 4.500 4.527 0.167 0.000 0.298 239 F C 2.414 178.136 175.800 -0.130 0.000 1.096 239 F CA 1.516 59.444 58.000 -0.120 0.000 1.275 239 F CB 0.018 38.948 39.000 -0.117 0.000 1.008 239 F HN -0.124 nan 8.300 nan 0.000 0.480 240 K N -0.144 120.324 120.400 0.112 0.000 2.001 240 K HA -0.307 4.113 4.320 0.167 0.000 0.214 240 K C 2.160 178.654 176.600 -0.178 0.000 1.050 240 K CA 2.120 58.383 56.287 -0.040 0.000 0.934 240 K CB -0.251 32.191 32.500 -0.096 0.000 0.718 240 K HN 0.181 nan 8.250 nan 0.000 0.443 241 Q N 0.174 119.883 119.800 -0.153 0.000 2.124 241 Q HA -0.060 4.380 4.340 0.167 0.000 0.202 241 Q C 2.034 177.931 176.000 -0.172 0.000 0.977 241 Q CA 1.877 57.587 55.803 -0.155 0.000 0.850 241 Q CB -0.030 28.641 28.738 -0.113 0.000 0.901 241 Q HN 0.245 nan 8.270 nan 0.000 0.429 242 S N -0.058 115.504 115.700 -0.230 0.000 2.423 242 S HA -0.084 4.486 4.470 0.167 0.000 0.231 242 S C 1.590 175.984 174.600 -0.344 0.000 1.014 242 S CA 0.719 58.742 58.200 -0.295 0.000 0.965 242 S CB -0.171 62.784 63.200 -0.408 0.000 0.785 242 S HN 0.299 nan 8.310 nan 0.000 0.495 243 L N 1.457 122.437 121.223 -0.405 0.000 2.095 243 L HA 0.163 4.603 4.340 0.167 0.000 0.204 243 L C 1.849 178.670 176.870 -0.081 0.000 1.080 243 L CA 1.332 55.998 54.840 -0.289 0.000 0.759 243 L CB -0.570 41.368 42.059 -0.202 0.000 0.914 243 L HN 0.138 nan 8.230 nan 0.000 0.439 244 I N -0.028 120.487 120.570 -0.091 0.000 2.151 244 I HA -0.363 3.907 4.170 0.167 0.000 0.243 244 I C 2.463 178.552 176.117 -0.047 0.000 1.080 244 I CA 1.724 62.991 61.300 -0.055 0.000 1.339 244 I CB -0.370 37.555 38.000 -0.125 0.000 1.039 244 I HN 0.235 nan 8.210 nan 0.000 0.409 245 K N -0.978 119.383 120.400 -0.065 0.000 2.057 245 K HA -0.224 4.196 4.320 0.167 0.000 0.206 245 K C 2.263 178.836 176.600 -0.046 0.000 1.050 245 K CA 1.652 57.904 56.287 -0.060 0.000 0.935 245 K CB -0.405 32.058 32.500 -0.061 0.000 0.715 245 K HN 0.274 nan 8.250 nan 0.000 0.439 246 Y N 1.438 121.651 120.300 -0.146 0.000 2.181 246 Y HA -0.171 4.479 4.550 0.167 0.000 0.288 246 Y C 2.157 177.997 175.900 -0.100 0.000 1.146 246 Y CA 1.576 59.599 58.100 -0.128 0.000 1.164 246 Y CB 0.001 38.354 38.460 -0.178 0.000 0.982 246 Y HN -0.029 nan 8.280 nan 0.000 0.515 247 M N -0.539 119.079 119.600 0.030 0.000 2.229 247 M HA -0.191 4.389 4.480 0.167 0.000 0.264 247 M C 2.112 178.357 176.300 -0.091 0.000 1.063 247 M CA 1.686 56.974 55.300 -0.020 0.000 1.114 247 M CB -0.351 32.262 32.600 0.023 0.000 1.387 247 M HN 0.316 nan 8.290 nan 0.000 0.420 248 E N -0.033 120.108 120.200 -0.098 0.000 2.204 248 E HA -0.137 4.313 4.350 0.167 0.000 0.194 248 E C 1.545 178.015 176.600 -0.216 0.000 0.989 248 E CA 1.367 57.693 56.400 -0.122 0.000 0.824 248 E CB 0.229 29.870 29.700 -0.097 0.000 0.756 248 E HN 0.431 nan 8.360 nan 0.000 0.477 249 T N 0.826 115.202 114.554 -0.297 0.000 2.896 249 T HA -0.088 4.362 4.350 0.167 0.000 0.263 249 T C 1.603 175.887 174.700 -0.693 0.000 1.050 249 T CA 0.703 62.506 62.100 -0.494 0.000 1.140 249 T CB -0.011 68.583 68.868 -0.457 0.000 0.877 249 T HN 0.130 nan 8.240 nan 0.000 0.457 250 Q N 0.917 120.466 119.800 -0.417 0.000 2.297 250 Q HA 0.127 4.567 4.340 0.167 0.000 0.204 250 Q C 2.189 178.119 176.000 -0.117 0.000 0.962 250 Q CA 0.856 56.541 55.803 -0.197 0.000 0.879 250 Q CB -0.215 28.475 28.738 -0.080 0.000 0.947 250 Q HN 0.439 nan 8.270 nan 0.000 0.462 251 R N 0.562 120.970 120.500 -0.153 0.000 2.161 251 R HA -0.015 4.425 4.340 0.167 0.000 0.213 251 R C 2.496 178.729 176.300 -0.111 0.000 1.055 251 R CA 1.070 57.117 56.100 -0.088 0.000 0.996 251 R CB 0.010 30.269 30.300 -0.069 0.000 0.901 251 R HN 0.300 nan 8.270 nan 0.000 0.456 252 S N -0.509 115.051 115.700 -0.233 0.000 2.402 252 S HA -0.071 4.499 4.470 0.167 0.000 0.229 252 S C 0.849 175.374 174.600 -0.125 0.000 1.021 252 S CA 0.274 58.344 58.200 -0.217 0.000 0.974 252 S CB -0.313 62.701 63.200 -0.311 0.000 0.800 252 S HN 0.203 nan 8.310 nan 0.000 0.484 253 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 253 Y HA 0.000 4.650 4.550 0.166 0.000 0.201 253 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 253 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758