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 2r6s_1_A DATA FIRST_RESID 15 DATA SEQUENCE GQDYSGFTLT PSAQSPRLLE LTFTEQTTKQ FLEQVAEWPV QALEYKSFLR DATA SEQUENCE FRVGKILDDL CANQLQPLLL KTLLNRAEGA LLINAVGIDD VAQADEMVKL DATA SEQUENCE ATAVAHLIGR SNFDAMSGQY YARFVVKNXX XXXXYLRQPH RVMELHNDGT DATA SEQUENCE YVEEITDYVL MMKIDEQNMQ GGNSLLLHLD DWEHLDHYFR HPLARRPMRF DATA SEQUENCE AAPXXXXXXK DVFHPVFDVD QQGRPVMRYI DQFVQPKDFE EGVWLSELSD DATA SEQUENCE AIETSKGILS VPVPVGKFLL INNLFWLHGR DRFTPHPDLR RELMRQRGYF DATA SEQUENCE AYATHHYQTH Q 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 15 G C 0.000 174.912 174.900 0.021 0.000 0.946 15 G CA 0.000 45.112 45.100 0.020 0.000 0.502 16 Q N -0.529 119.303 119.800 0.054 0.000 2.317 16 Q HA 0.351 4.691 4.340 0.001 0.000 0.229 16 Q C -0.949 175.047 176.000 -0.007 0.000 0.984 16 Q CA -0.180 55.619 55.803 -0.006 0.000 0.911 16 Q CB 1.201 29.911 28.738 -0.047 0.000 1.217 16 Q HN 0.490 nan 8.270 nan 0.000 0.501 17 D N 0.769 121.072 120.400 -0.161 0.000 2.256 17 D HA 0.341 4.982 4.640 0.001 0.000 0.240 17 D C -1.323 174.737 176.300 -0.400 0.000 1.062 17 D CA -0.047 53.844 54.000 -0.181 0.000 0.832 17 D CB 0.693 41.407 40.800 -0.143 0.000 1.135 17 D HN 0.247 nan 8.370 nan 0.000 0.484 18 Y N -0.044 119.971 120.300 -0.475 0.000 2.675 18 Y HA 0.448 4.998 4.550 0.001 0.000 0.328 18 Y C 0.583 176.175 175.900 -0.513 0.000 1.092 18 Y CA -1.188 56.542 58.100 -0.616 0.000 1.190 18 Y CB 1.469 39.124 38.460 -1.341 0.000 1.350 18 Y HN 0.173 nan 8.280 nan 0.000 0.525 19 S N 0.381 115.974 115.700 -0.179 0.000 2.430 19 S HA 0.412 4.882 4.470 0.001 0.000 0.282 19 S C 0.801 175.419 174.600 0.031 0.000 1.186 19 S CA 0.696 58.864 58.200 -0.054 0.000 1.060 19 S CB -0.765 62.451 63.200 0.027 0.000 0.966 19 S HN 1.115 nan 8.310 nan 0.000 0.501 20 G N 3.808 112.648 108.800 0.068 0.000 2.194 20 G HA2 -0.188 3.773 3.960 0.001 0.000 0.236 20 G HA3 -0.188 3.773 3.960 0.001 0.000 0.236 20 G C -0.104 175.030 174.900 0.389 0.000 0.987 20 G CA 0.349 45.594 45.100 0.242 0.000 0.635 20 G HN 1.393 nan 8.290 nan 0.000 0.520 21 F N -0.782 119.235 119.950 0.112 0.000 2.741 21 F HA 0.802 5.329 4.527 0.001 0.000 0.313 21 F C -0.300 175.504 175.800 0.007 0.000 1.153 21 F CA -0.609 57.387 58.000 -0.008 0.000 0.931 21 F CB 0.891 39.752 39.000 -0.232 0.000 1.335 21 F HN 0.525 nan 8.300 nan 0.000 0.460 22 T N 0.230 114.845 114.554 0.102 0.000 2.924 22 T HA 0.809 5.159 4.350 0.001 0.000 0.291 22 T C -1.740 173.029 174.700 0.115 0.000 1.045 22 T CA -0.745 61.392 62.100 0.061 0.000 1.015 22 T CB 1.999 70.877 68.868 0.017 0.000 1.103 22 T HN 1.018 nan 8.240 nan 0.000 0.496 23 L N 1.938 123.227 121.223 0.110 0.000 2.436 23 L HA 0.796 5.137 4.340 0.001 0.000 0.268 23 L C -0.540 176.355 176.870 0.042 0.000 0.974 23 L CA 0.090 54.968 54.840 0.063 0.000 0.826 23 L CB 2.216 44.331 42.059 0.094 0.000 1.291 23 L HN 1.272 nan 8.230 nan 0.000 0.406 24 T N 2.073 116.626 114.554 -0.002 0.000 2.894 24 T HA 0.730 5.081 4.350 0.001 0.000 0.309 24 T C -3.048 171.645 174.700 -0.013 0.000 1.208 24 T CA -1.883 60.217 62.100 -0.001 0.000 1.016 24 T CB 1.897 70.760 68.868 -0.008 0.000 1.192 24 T HN 0.316 nan 8.240 nan 0.000 0.491 25 P HA 0.250 nan 4.420 nan 0.000 0.269 25 P C 0.292 177.586 177.300 -0.010 0.000 1.209 25 P CA -0.227 62.873 63.100 -0.001 0.000 0.776 25 P CB 0.432 32.138 31.700 0.010 0.000 0.876 26 S N 1.080 116.774 115.700 -0.010 0.000 2.624 26 S HA 0.371 4.841 4.470 0.001 0.000 0.263 26 S C 1.357 175.956 174.600 -0.001 0.000 1.287 26 S CA 0.007 58.198 58.200 -0.015 0.000 0.990 26 S CB 0.391 63.580 63.200 -0.020 0.000 0.950 26 S HN 0.477 nan 8.310 nan 0.000 0.561 27 A N 0.223 123.041 122.820 -0.004 0.000 2.119 27 A HA 0.045 4.366 4.320 0.001 0.000 0.217 27 A C 2.020 179.613 177.584 0.015 0.000 1.153 27 A CA 0.895 52.934 52.037 0.004 0.000 0.692 27 A CB -0.698 18.301 19.000 -0.001 0.000 0.799 27 A HN 0.793 nan 8.150 nan 0.000 0.458 28 Q N -1.025 118.788 119.800 0.021 0.000 2.297 28 Q HA 0.231 4.572 4.340 0.001 0.000 0.203 28 Q C 0.597 176.633 176.000 0.061 0.000 0.931 28 Q CA 1.032 56.859 55.803 0.040 0.000 0.885 28 Q CB 0.426 29.190 28.738 0.044 0.000 0.991 28 Q HN 0.457 nan 8.270 nan 0.000 0.498 29 S N -1.204 114.535 115.700 0.064 0.000 2.558 29 S HA 0.291 4.762 4.470 0.001 0.000 0.277 29 S C -2.548 172.096 174.600 0.072 0.000 1.143 29 S CA -1.264 56.987 58.200 0.086 0.000 0.865 29 S CB 1.126 64.425 63.200 0.165 0.000 1.102 29 S HN -0.134 nan 8.310 nan 0.000 0.454 30 P HA 0.037 nan 4.420 nan 0.000 0.233 30 P C 0.810 178.157 177.300 0.078 0.000 1.167 30 P CA 0.459 63.587 63.100 0.048 0.000 0.770 30 P CB 0.013 31.728 31.700 0.025 0.000 0.837 31 R N -0.848 119.733 120.500 0.135 0.000 2.193 31 R HA 0.088 4.429 4.340 0.001 0.000 0.213 31 R C 0.737 177.215 176.300 0.297 0.000 1.055 31 R CA 0.152 56.398 56.100 0.245 0.000 0.995 31 R CB -0.317 30.191 30.300 0.347 0.000 0.893 31 R HN 0.172 nan 8.270 nan 0.000 0.459 32 L N 1.733 123.064 121.223 0.181 0.000 2.280 32 L HA 0.364 4.704 4.340 0.001 0.000 0.287 32 L C -0.983 175.880 176.870 -0.011 0.000 1.023 32 L CA -0.269 54.590 54.840 0.031 0.000 0.819 32 L CB 1.034 43.071 42.059 -0.037 0.000 1.212 32 L HN -0.104 nan 8.230 nan 0.000 0.420 33 L N 4.319 125.513 121.223 -0.048 0.000 2.331 33 L HA 0.563 4.903 4.340 0.001 0.000 0.275 33 L C -0.151 176.645 176.870 -0.124 0.000 1.022 33 L CA -0.698 54.104 54.840 -0.064 0.000 0.812 33 L CB 1.636 43.664 42.059 -0.051 0.000 1.257 33 L HN 0.548 nan 8.230 nan 0.000 0.435 34 E N 3.326 123.457 120.200 -0.115 0.000 2.113 34 E HA 0.419 4.769 4.350 0.001 0.000 0.273 34 E C -1.096 175.399 176.600 -0.175 0.000 0.924 34 E CA -0.434 55.874 56.400 -0.155 0.000 0.764 34 E CB 2.577 32.209 29.700 -0.115 0.000 1.104 34 E HN 0.360 nan 8.360 nan 0.000 0.406 35 L N 3.014 124.071 121.223 -0.276 0.000 2.305 35 L HA 0.435 4.775 4.340 0.001 0.000 0.284 35 L C -1.004 175.611 176.870 -0.424 0.000 1.013 35 L CA -0.192 54.434 54.840 -0.355 0.000 0.819 35 L CB 1.371 43.108 42.059 -0.536 0.000 1.227 35 L HN 0.422 nan 8.230 nan 0.000 0.417 36 T N 4.718 119.083 114.554 -0.316 0.000 2.815 36 T HA 0.451 4.801 4.350 0.001 0.000 0.289 36 T C -0.542 174.034 174.700 -0.208 0.000 1.000 36 T CA -0.218 61.736 62.100 -0.243 0.000 0.958 36 T CB 0.512 69.323 68.868 -0.095 0.000 0.944 36 T HN 0.193 nan 8.240 nan 0.000 0.442 37 F N 2.993 122.950 119.950 0.011 0.000 2.443 37 F HA 0.313 4.840 4.527 0.001 0.000 0.353 37 F C 1.853 177.688 175.800 0.059 0.000 1.101 37 F CA -0.756 57.279 58.000 0.058 0.000 1.226 37 F CB 0.371 39.363 39.000 -0.014 0.000 1.140 37 F HN 0.510 nan 8.300 nan 0.000 0.557 38 T N -1.045 113.664 114.554 0.259 0.000 2.855 38 T HA 0.030 4.381 4.350 0.001 0.000 0.314 38 T C 1.201 175.988 174.700 0.144 0.000 1.077 38 T CA -0.351 61.842 62.100 0.154 0.000 1.095 38 T CB 0.768 69.709 68.868 0.122 0.000 0.987 38 T HN 0.840 nan 8.240 nan 0.000 0.546 39 E N 0.578 120.837 120.200 0.099 0.000 2.130 39 E HA -0.306 4.045 4.350 0.001 0.000 0.196 39 E C 2.128 178.778 176.600 0.084 0.000 0.998 39 E CA 1.621 58.071 56.400 0.083 0.000 0.806 39 E CB -0.116 29.619 29.700 0.058 0.000 0.738 39 E HN 0.866 nan 8.360 nan 0.000 0.459 40 Q N -0.341 119.508 119.800 0.081 0.000 2.046 40 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 40 Q C 2.013 178.068 176.000 0.092 0.000 0.975 40 Q CA 2.149 57.997 55.803 0.075 0.000 0.836 40 Q CB -0.061 28.716 28.738 0.064 0.000 0.896 40 Q HN 0.216 nan 8.270 nan 0.000 0.428 41 T N 0.227 114.851 114.554 0.116 0.000 2.684 41 T HA -0.165 4.186 4.350 0.001 0.000 0.267 41 T C 1.780 176.544 174.700 0.107 0.000 1.036 41 T CA 1.820 63.992 62.100 0.120 0.000 1.148 41 T CB -0.575 68.396 68.868 0.171 0.000 0.863 41 T HN 0.420 nan 8.240 nan 0.000 0.436 42 T N 1.509 116.130 114.554 0.111 0.000 2.708 42 T HA -0.079 4.271 4.350 0.001 0.000 0.266 42 T C 1.976 176.764 174.700 0.147 0.000 1.037 42 T CA 1.262 63.436 62.100 0.123 0.000 1.146 42 T CB -0.194 68.745 68.868 0.118 0.000 0.865 42 T HN 0.380 nan 8.240 nan 0.000 0.435 43 K N 0.761 121.222 120.400 0.102 0.000 2.032 43 K HA -0.175 4.145 4.320 0.001 0.000 0.209 43 K C 2.500 179.140 176.600 0.067 0.000 1.048 43 K CA 1.525 57.855 56.287 0.071 0.000 0.927 43 K CB -0.084 32.448 32.500 0.054 0.000 0.712 43 K HN 0.397 nan 8.250 nan 0.000 0.441 44 Q N -0.686 119.164 119.800 0.084 0.000 2.119 44 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 44 Q C 1.987 178.043 176.000 0.094 0.000 0.972 44 Q CA 1.406 57.254 55.803 0.074 0.000 0.847 44 Q CB -0.173 28.614 28.738 0.081 0.000 0.903 44 Q HN 0.318 nan 8.270 nan 0.000 0.433 45 F N 1.459 121.398 119.950 -0.018 0.000 2.095 45 F HA -0.224 4.304 4.527 0.001 0.000 0.298 45 F C 1.739 177.533 175.800 -0.011 0.000 1.104 45 F CA 1.402 59.384 58.000 -0.031 0.000 1.232 45 F CB -0.244 38.699 39.000 -0.096 0.000 0.987 45 F HN -0.043 nan 8.300 nan 0.000 0.475 46 L N -0.089 121.067 121.223 -0.112 0.000 2.093 46 L HA -0.190 4.151 4.340 0.001 0.000 0.208 46 L C 2.423 179.184 176.870 -0.182 0.000 1.085 46 L CA 1.609 56.325 54.840 -0.207 0.000 0.755 46 L CB -0.824 41.215 42.059 -0.033 0.000 0.904 46 L HN 0.188 nan 8.230 nan 0.000 0.435 47 E N -0.007 120.131 120.200 -0.103 0.000 2.038 47 E HA -0.279 4.072 4.350 0.001 0.000 0.195 47 E C 2.177 178.697 176.600 -0.132 0.000 1.000 47 E CA 1.424 57.768 56.400 -0.095 0.000 0.803 47 E CB -0.061 29.610 29.700 -0.048 0.000 0.750 47 E HN 0.534 nan 8.360 nan 0.000 0.448 48 Q N -0.106 119.622 119.800 -0.121 0.000 2.435 48 Q HA -0.058 4.282 4.340 0.001 0.000 0.207 48 Q C 1.819 177.756 176.000 -0.104 0.000 0.956 48 Q CA 0.967 56.718 55.803 -0.087 0.000 0.917 48 Q CB 0.495 29.232 28.738 -0.001 0.000 0.997 48 Q HN 0.288 nan 8.270 nan 0.000 0.497 49 V N -4.671 115.108 119.914 -0.224 0.000 3.427 49 V HA 0.418 4.539 4.120 0.001 0.000 0.305 49 V C 1.630 177.628 176.094 -0.160 0.000 1.412 49 V CA 0.510 62.743 62.300 -0.111 0.000 1.086 49 V CB 0.119 31.745 31.823 -0.328 0.000 0.964 49 V HN 0.113 nan 8.190 nan 0.000 0.439 50 A N 2.050 124.729 122.820 -0.235 0.000 2.070 50 A HA -0.184 4.136 4.320 0.001 0.000 0.220 50 A C 2.117 179.542 177.584 -0.265 0.000 1.159 50 A CA 1.858 53.772 52.037 -0.204 0.000 0.656 50 A CB -0.389 18.507 19.000 -0.173 0.000 0.800 50 A HN 0.895 nan 8.150 nan 0.000 0.453 51 E N -1.816 118.088 120.200 -0.494 0.000 2.427 51 E HA -0.086 4.265 4.350 0.001 0.000 0.196 51 E C -0.251 175.951 176.600 -0.663 0.000 1.028 51 E CA 0.002 56.012 56.400 -0.651 0.000 0.864 51 E CB -0.059 29.094 29.700 -0.912 0.000 0.813 51 E HN 0.686 nan 8.360 nan 0.000 0.514 52 W N 3.075 124.342 121.300 -0.055 0.000 2.296 52 W HA 0.379 5.039 4.660 0.001 0.000 0.316 52 W C -2.523 173.969 176.519 -0.046 0.000 1.022 52 W CA -2.876 54.444 57.345 -0.042 0.000 1.324 52 W CB 0.668 30.103 29.460 -0.040 0.000 1.227 52 W HN -0.052 nan 8.180 nan 0.000 0.409 53 P HA 0.037 nan 4.420 nan 0.000 0.272 53 P C 1.047 178.419 177.300 0.120 0.000 1.230 53 P CA -0.141 63.012 63.100 0.087 0.000 0.788 53 P CB 1.655 33.388 31.700 0.055 0.000 0.949 54 V N 1.066 121.035 119.914 0.091 0.000 2.439 54 V HA -0.286 3.834 4.120 0.001 0.000 0.253 54 V C 2.432 178.630 176.094 0.174 0.000 1.074 54 V CA 2.071 64.437 62.300 0.110 0.000 1.076 54 V CB -1.268 30.597 31.823 0.070 0.000 0.664 54 V HN 0.523 nan 8.190 nan 0.000 0.461 55 Q N -0.060 119.838 119.800 0.163 0.000 2.167 55 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 55 Q C 2.335 178.482 176.000 0.245 0.000 0.970 55 Q CA 1.694 57.624 55.803 0.212 0.000 0.855 55 Q CB -0.711 28.125 28.738 0.164 0.000 0.911 55 Q HN 0.663 nan 8.270 nan 0.000 0.438 56 A N 0.453 123.377 122.820 0.175 0.000 1.902 56 A HA -0.146 4.175 4.320 0.001 0.000 0.217 56 A C 2.007 179.636 177.584 0.076 0.000 1.181 56 A CA 1.195 53.319 52.037 0.145 0.000 0.623 56 A CB -0.736 18.390 19.000 0.209 0.000 0.818 56 A HN 0.355 nan 8.150 nan 0.000 0.443 57 L N -0.784 120.479 121.223 0.067 0.000 2.083 57 L HA -0.213 4.127 4.340 0.001 0.000 0.209 57 L C 2.529 179.414 176.870 0.025 0.000 1.083 57 L CA 1.644 56.459 54.840 -0.041 0.000 0.752 57 L CB -0.683 41.379 42.059 0.006 0.000 0.899 57 L HN 0.487 nan 8.230 nan 0.000 0.433 58 E N -0.773 119.564 120.200 0.228 0.000 2.106 58 E HA -0.198 4.152 4.350 0.001 0.000 0.192 58 E C 2.051 178.667 176.600 0.027 0.000 0.984 58 E CA 1.253 57.795 56.400 0.237 0.000 0.806 58 E CB -0.048 29.771 29.700 0.199 0.000 0.750 58 E HN 0.452 nan 8.360 nan 0.000 0.458 59 Y N 0.726 121.029 120.300 0.005 0.000 2.314 59 Y HA 0.037 4.588 4.550 0.001 0.000 0.294 59 Y C 0.535 176.356 175.900 -0.132 0.000 1.119 59 Y CA 0.791 58.869 58.100 -0.037 0.000 1.179 59 Y CB 0.502 38.948 38.460 -0.024 0.000 1.025 59 Y HN -0.258 nan 8.280 nan 0.000 0.541 60 K N 0.403 120.733 120.400 -0.118 0.000 2.473 60 K HA 0.198 4.518 4.320 0.001 0.000 0.246 60 K C 0.775 177.061 176.600 -0.523 0.000 1.011 60 K CA 0.171 56.195 56.287 -0.439 0.000 0.984 60 K CB 1.273 33.330 32.500 -0.738 0.000 1.250 60 K HN 0.064 nan 8.250 nan 0.000 0.454 61 S N 1.993 117.486 115.700 -0.345 0.000 2.442 61 S HA -0.182 4.288 4.470 0.001 0.000 0.236 61 S C 1.774 176.279 174.600 -0.158 0.000 1.007 61 S CA 0.705 58.741 58.200 -0.274 0.000 0.965 61 S CB -0.610 62.535 63.200 -0.091 0.000 0.773 61 S HN 0.651 nan 8.310 nan 0.000 0.504 62 F N 1.582 121.540 119.950 0.014 0.000 2.365 62 F HA 0.271 4.799 4.527 0.001 0.000 0.300 62 F C 1.664 177.435 175.800 -0.048 0.000 1.090 62 F CA -0.083 57.977 58.000 0.101 0.000 1.408 62 F CB -0.908 38.114 39.000 0.036 0.000 1.060 62 F HN 0.131 nan 8.300 nan 0.000 0.534 63 L N 0.195 121.304 121.223 -0.191 0.000 2.201 63 L HA -0.065 4.276 4.340 0.001 0.000 0.212 63 L C 2.650 179.299 176.870 -0.369 0.000 1.105 63 L CA 0.962 55.606 54.840 -0.327 0.000 0.775 63 L CB -0.530 41.209 42.059 -0.532 0.000 0.913 63 L HN 0.115 nan 8.230 nan 0.000 0.440 64 R N -0.447 119.750 120.500 -0.505 0.000 2.081 64 R HA -0.157 4.184 4.340 0.001 0.000 0.235 64 R C 2.170 178.093 176.300 -0.628 0.000 1.131 64 R CA 1.525 57.145 56.100 -0.800 0.000 0.960 64 R CB -0.399 28.980 30.300 -1.536 0.000 0.856 64 R HN 0.210 nan 8.270 nan 0.000 0.436 65 F N 0.296 120.126 119.950 -0.201 0.000 2.206 65 F HA 0.001 4.529 4.527 0.001 0.000 0.298 65 F C 2.608 178.382 175.800 -0.043 0.000 1.090 65 F CA 0.842 58.820 58.000 -0.036 0.000 1.323 65 F CB -0.299 38.711 39.000 0.018 0.000 1.028 65 F HN -0.086 nan 8.300 nan 0.000 0.492 66 R N 1.133 121.663 120.500 0.049 0.000 2.073 66 R HA -0.145 4.195 4.340 0.001 0.000 0.234 66 R C 2.351 178.625 176.300 -0.043 0.000 1.134 66 R CA 2.013 58.087 56.100 -0.044 0.000 0.952 66 R CB -0.544 29.621 30.300 -0.224 0.000 0.850 66 R HN 0.287 nan 8.270 nan 0.000 0.433 67 V N -1.210 118.647 119.914 -0.095 0.000 2.469 67 V HA -0.055 4.065 4.120 0.001 0.000 0.251 67 V C 2.080 178.270 176.094 0.160 0.000 1.064 67 V CA 2.003 64.340 62.300 0.062 0.000 1.066 67 V CB -1.497 30.362 31.823 0.060 0.000 0.667 67 V HN 0.447 nan 8.190 nan 0.000 0.461 68 G N 0.226 109.071 108.800 0.075 0.000 2.491 68 G HA2 -0.355 3.605 3.960 0.001 0.000 0.218 68 G HA3 -0.355 3.605 3.960 0.001 0.000 0.218 68 G C 1.611 176.565 174.900 0.091 0.000 1.180 68 G CA 1.232 46.380 45.100 0.079 0.000 0.774 68 G HN 0.599 nan 8.290 nan 0.000 0.562 69 K N 0.058 120.520 120.400 0.103 0.000 2.074 69 K HA -0.077 4.243 4.320 0.001 0.000 0.209 69 K C 2.553 179.216 176.600 0.106 0.000 1.048 69 K CA 1.335 57.680 56.287 0.096 0.000 0.926 69 K CB -0.292 32.259 32.500 0.085 0.000 0.713 69 K HN 0.405 nan 8.250 nan 0.000 0.444 70 I N 0.872 121.525 120.570 0.138 0.000 2.163 70 I HA -0.298 3.873 4.170 0.001 0.000 0.243 70 I C 2.354 178.586 176.117 0.192 0.000 1.085 70 I CA 0.734 62.141 61.300 0.178 0.000 1.347 70 I CB -0.237 37.894 38.000 0.217 0.000 1.044 70 I HN 0.237 nan 8.210 nan 0.000 0.408 71 L N 0.919 122.250 121.223 0.179 0.000 2.056 71 L HA -0.232 4.108 4.340 0.001 0.000 0.207 71 L C 2.000 178.860 176.870 -0.016 0.000 1.078 71 L CA 2.085 56.911 54.840 -0.023 0.000 0.749 71 L CB -0.667 41.160 42.059 -0.387 0.000 0.901 71 L HN 0.207 nan 8.230 nan 0.000 0.433 72 D N -1.000 119.416 120.400 0.026 0.000 2.117 72 D HA -0.202 4.439 4.640 0.001 0.000 0.198 72 D C 1.680 178.035 176.300 0.092 0.000 0.982 72 D CA 1.247 55.283 54.000 0.061 0.000 0.828 72 D CB -0.005 40.831 40.800 0.060 0.000 0.967 72 D HN 0.354 nan 8.370 nan 0.000 0.464 73 D N -0.197 120.257 120.400 0.089 0.000 2.149 73 D HA -0.133 4.508 4.640 0.001 0.000 0.198 73 D C 2.064 178.423 176.300 0.098 0.000 0.990 73 D CA 0.589 54.644 54.000 0.091 0.000 0.839 73 D CB -0.263 40.590 40.800 0.088 0.000 0.948 73 D HN 0.327 nan 8.370 nan 0.000 0.460 74 L N -0.187 121.098 121.223 0.103 0.000 2.362 74 L HA -0.077 4.263 4.340 0.001 0.000 0.219 74 L C 1.274 178.223 176.870 0.133 0.000 1.134 74 L CA 0.433 55.338 54.840 0.108 0.000 0.807 74 L CB 0.095 42.219 42.059 0.108 0.000 0.927 74 L HN 0.065 nan 8.230 nan 0.000 0.447 75 C N 0.335 119.733 119.300 0.162 0.000 2.470 75 C HA 0.531 4.992 4.460 0.001 0.000 0.311 75 C C 1.553 176.661 174.990 0.196 0.000 1.387 75 C CA -0.468 58.696 59.018 0.243 0.000 1.783 75 C CB -1.341 26.641 27.740 0.404 0.000 2.416 75 C HN 0.560 nan 8.230 nan 0.000 0.558 76 A N 1.770 124.670 122.820 0.134 0.000 2.783 76 A HA -0.302 4.019 4.320 0.001 0.000 0.292 76 A C 0.697 178.349 177.584 0.112 0.000 1.495 76 A CA 1.188 53.287 52.037 0.104 0.000 0.787 76 A CB -2.345 16.706 19.000 0.086 0.000 1.017 76 A HN 0.942 nan 8.150 nan 0.000 0.516 77 N N -2.347 116.425 118.700 0.120 0.000 2.693 77 N HA -0.295 4.446 4.740 0.001 0.000 0.249 77 N C 0.611 176.203 175.510 0.136 0.000 1.119 77 N CA 1.388 54.506 53.050 0.112 0.000 0.717 77 N CB -0.940 37.599 38.487 0.086 0.000 1.071 77 N HN 0.909 nan 8.380 nan 0.000 0.555 78 Q N -0.672 119.247 119.800 0.199 0.000 2.408 78 Q HA 0.141 4.482 4.340 0.001 0.000 0.205 78 Q C 1.788 177.961 176.000 0.288 0.000 0.919 78 Q CA 0.259 56.220 55.803 0.263 0.000 0.932 78 Q CB 0.179 29.117 28.738 0.333 0.000 1.058 78 Q HN 0.453 nan 8.270 nan 0.000 0.517 79 L N 0.917 122.276 121.223 0.226 0.000 2.007 79 L HA -0.157 4.184 4.340 0.001 0.000 0.205 79 L C 2.397 179.237 176.870 -0.050 0.000 1.073 79 L CA 1.941 56.794 54.840 0.021 0.000 0.744 79 L CB -0.621 41.430 42.059 -0.013 0.000 0.898 79 L HN 0.141 nan 8.230 nan 0.000 0.435 80 Q N -0.110 119.690 119.800 -0.000 0.000 2.045 80 Q HA -0.184 4.156 4.340 0.001 0.000 0.206 80 Q C -0.615 175.366 176.000 -0.031 0.000 0.991 80 Q CA 2.807 58.601 55.803 -0.014 0.000 0.851 80 Q CB -1.040 27.715 28.738 0.028 0.000 0.911 80 Q HN 0.402 nan 8.270 nan 0.000 0.418 81 P HA -0.177 nan 4.420 nan 0.000 0.220 81 P C 1.481 178.762 177.300 -0.033 0.000 1.148 81 P CA 0.897 63.995 63.100 -0.004 0.000 0.803 81 P CB -0.207 31.520 31.700 0.044 0.000 0.782 82 L N -0.393 120.809 121.223 -0.036 0.000 2.044 82 L HA -0.064 4.277 4.340 0.001 0.000 0.205 82 L C 2.381 179.157 176.870 -0.155 0.000 1.075 82 L CA 1.452 56.238 54.840 -0.090 0.000 0.747 82 L CB -1.305 40.659 42.059 -0.157 0.000 0.903 82 L HN -0.076 nan 8.230 nan 0.000 0.435 83 L N -0.243 120.866 121.223 -0.191 0.000 2.013 83 L HA -0.299 4.041 4.340 0.001 0.000 0.212 83 L C 2.703 179.444 176.870 -0.215 0.000 1.073 83 L CA 1.387 56.102 54.840 -0.208 0.000 0.753 83 L CB -0.575 41.367 42.059 -0.196 0.000 0.890 83 L HN 0.275 nan 8.230 nan 0.000 0.432 84 L N -0.364 120.724 121.223 -0.225 0.000 2.056 84 L HA -0.208 4.132 4.340 0.001 0.000 0.207 84 L C 2.735 179.433 176.870 -0.287 0.000 1.078 84 L CA 1.278 55.913 54.840 -0.341 0.000 0.749 84 L CB -0.473 41.376 42.059 -0.349 0.000 0.901 84 L HN 0.247 nan 8.230 nan 0.000 0.433 85 K N -0.308 119.988 120.400 -0.173 0.000 2.063 85 K HA -0.179 4.142 4.320 0.001 0.000 0.208 85 K C 1.932 178.490 176.600 -0.070 0.000 1.048 85 K CA 1.954 58.179 56.287 -0.103 0.000 0.928 85 K CB -0.065 32.409 32.500 -0.044 0.000 0.713 85 K HN 0.226 nan 8.250 nan 0.000 0.442 86 T N 1.759 116.267 114.554 -0.077 0.000 2.737 86 T HA -0.063 4.288 4.350 0.001 0.000 0.265 86 T C 1.837 176.545 174.700 0.012 0.000 1.038 86 T CA 1.223 63.306 62.100 -0.028 0.000 1.144 86 T CB -0.117 68.713 68.868 -0.063 0.000 0.866 86 T HN 0.153 nan 8.240 nan 0.000 0.434 87 L N 0.273 121.453 121.223 -0.071 0.000 2.141 87 L HA 0.044 4.385 4.340 0.001 0.000 0.209 87 L C 2.178 179.075 176.870 0.045 0.000 1.094 87 L CA 0.987 55.810 54.840 -0.027 0.000 0.763 87 L CB -0.397 41.568 42.059 -0.158 0.000 0.908 87 L HN 0.245 nan 8.230 nan 0.000 0.437 88 L N -0.978 120.198 121.223 -0.079 0.000 2.446 88 L HA 0.014 4.354 4.340 0.001 0.000 0.219 88 L C 0.867 177.829 176.870 0.152 0.000 1.116 88 L CA -0.219 54.628 54.840 0.012 0.000 0.844 88 L CB -0.314 41.631 42.059 -0.191 0.000 0.970 88 L HN 0.199 nan 8.230 nan 0.000 0.457 89 N N 1.011 119.793 118.700 0.137 0.000 2.438 89 N HA -0.077 4.664 4.740 0.001 0.000 0.267 89 N C 1.118 176.743 175.510 0.191 0.000 1.222 89 N CA 0.208 53.334 53.050 0.126 0.000 0.930 89 N CB 0.927 39.470 38.487 0.093 0.000 1.083 89 N HN -0.049 nan 8.380 nan 0.000 0.476 90 R N 4.226 124.731 120.500 0.008 0.000 2.139 90 R HA -0.094 4.246 4.340 0.001 0.000 0.243 90 R C 1.463 177.693 176.300 -0.117 0.000 1.145 90 R CA 2.048 57.957 56.100 -0.319 0.000 0.976 90 R CB -0.556 29.554 30.300 -0.317 0.000 0.866 90 R HN 0.657 nan 8.270 nan 0.000 0.449 91 A N -0.941 121.872 122.820 -0.012 0.000 2.119 91 A HA -0.007 4.313 4.320 0.001 0.000 0.217 91 A C 1.166 178.791 177.584 0.070 0.000 1.153 91 A CA 1.271 53.288 52.037 -0.033 0.000 0.692 91 A CB -0.082 18.901 19.000 -0.028 0.000 0.799 91 A HN 0.522 nan 8.150 nan 0.000 0.458 92 E N -2.926 117.430 120.200 0.259 0.000 3.419 92 E HA 0.446 4.797 4.350 0.001 0.000 0.273 92 E C 1.016 178.068 176.600 0.753 0.000 0.962 92 E CA -0.054 56.579 56.400 0.389 0.000 1.015 92 E CB 0.059 29.892 29.700 0.223 0.000 2.979 92 E HN 0.558 nan 8.360 nan 0.000 0.568 93 G N 0.602 109.739 108.800 0.561 0.000 2.141 93 G HA2 -0.127 3.833 3.960 0.001 0.000 0.242 93 G HA3 -0.127 3.833 3.960 0.001 0.000 0.242 93 G C -0.168 174.877 174.900 0.242 0.000 0.982 93 G CA 0.172 45.616 45.100 0.574 0.000 0.662 93 G HN 0.614 nan 8.290 nan 0.000 0.527 94 A N -0.643 122.216 122.820 0.066 0.000 2.486 94 A HA 0.899 5.219 4.320 0.001 0.000 0.300 94 A C -0.775 176.681 177.584 -0.212 0.000 1.048 94 A CA -0.519 51.328 52.037 -0.317 0.000 0.696 94 A CB 1.566 20.028 19.000 -0.897 0.000 1.278 94 A HN 0.911 nan 8.150 nan 0.000 0.405 95 L N 1.336 122.406 121.223 -0.255 0.000 2.409 95 L HA 0.661 5.001 4.340 0.001 0.000 0.262 95 L C -1.220 175.465 176.870 -0.309 0.000 0.992 95 L CA -0.790 53.897 54.840 -0.256 0.000 0.817 95 L CB 2.310 44.210 42.059 -0.264 0.000 1.350 95 L HN 0.660 nan 8.230 nan 0.000 0.411 96 L N 3.478 124.514 121.223 -0.313 0.000 2.319 96 L HA 0.659 4.999 4.340 0.001 0.000 0.281 96 L C -1.042 175.564 176.870 -0.441 0.000 1.005 96 L CA 0.112 54.746 54.840 -0.344 0.000 0.828 96 L CB 1.142 43.062 42.059 -0.233 0.000 1.227 96 L HN 0.375 nan 8.230 nan 0.000 0.415 97 I N 5.856 126.015 120.570 -0.685 0.000 2.569 97 I HA 0.563 4.733 4.170 0.001 0.000 0.296 97 I C -0.813 174.967 176.117 -0.562 0.000 1.028 97 I CA -0.687 60.151 61.300 -0.770 0.000 1.082 97 I CB 2.033 39.315 38.000 -1.197 0.000 1.264 97 I HN 0.752 nan 8.210 nan 0.000 0.429 98 N N 4.248 122.769 118.700 -0.298 0.000 2.825 98 N HA 0.708 5.449 4.740 0.001 0.000 0.253 98 N C -1.876 173.679 175.510 0.075 0.000 1.426 98 N CA -0.722 52.286 53.050 -0.069 0.000 0.851 98 N CB 2.365 40.811 38.487 -0.069 0.000 1.470 98 N HN 0.571 nan 8.380 nan 0.000 0.517 99 A N 0.645 123.556 122.820 0.152 0.000 2.343 99 A HA 0.544 4.865 4.320 0.001 0.000 0.308 99 A C -0.504 177.153 177.584 0.120 0.000 1.092 99 A CA -0.682 51.484 52.037 0.215 0.000 0.751 99 A CB 1.079 20.204 19.000 0.208 0.000 1.203 99 A HN 0.432 nan 8.150 nan 0.000 0.452 100 V N 2.575 122.555 119.914 0.111 0.000 2.493 100 V HA 0.405 4.526 4.120 0.001 0.000 0.292 100 V C 1.515 177.652 176.094 0.070 0.000 1.016 100 V CA 2.082 64.425 62.300 0.072 0.000 1.097 100 V CB 0.166 32.028 31.823 0.065 0.000 0.947 100 V HN 1.968 nan 8.190 nan 0.000 0.479 101 G N 4.985 113.817 108.800 0.052 0.000 2.218 101 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 101 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 101 G C -0.000 174.927 174.900 0.046 0.000 0.994 101 G CA -0.181 44.947 45.100 0.046 0.000 0.637 101 G HN 0.595 nan 8.290 nan 0.000 0.505 102 I N 2.499 123.102 120.570 0.055 0.000 2.388 102 I HA 0.452 4.622 4.170 0.001 0.000 0.281 102 I C -0.244 175.897 176.117 0.039 0.000 1.046 102 I CA -0.169 61.162 61.300 0.052 0.000 1.187 102 I CB 1.321 39.366 38.000 0.075 0.000 1.351 102 I HN 0.257 nan 8.210 nan 0.000 0.472 103 D N 1.962 122.375 120.400 0.023 0.000 2.755 103 D HA 0.144 4.784 4.640 0.001 0.000 0.293 103 D C -0.535 175.765 176.300 0.000 0.000 1.642 103 D CA -0.320 53.687 54.000 0.011 0.000 0.825 103 D CB -0.018 40.788 40.800 0.009 0.000 1.303 103 D HN 0.352 nan 8.370 nan 0.000 0.434 104 D N -0.914 119.486 120.400 -0.001 0.000 2.857 104 D HA 0.217 4.858 4.640 0.001 0.000 0.227 104 D C 0.759 177.051 176.300 -0.014 0.000 1.192 104 D CA -0.882 53.112 54.000 -0.009 0.000 0.857 104 D CB 2.659 43.456 40.800 -0.006 0.000 1.645 104 D HN -0.186 nan 8.370 nan 0.000 0.482 105 V N 3.483 123.384 119.914 -0.022 0.000 2.546 105 V HA -0.192 3.929 4.120 0.001 0.000 0.254 105 V C 1.897 177.978 176.094 -0.022 0.000 1.076 105 V CA 2.756 65.039 62.300 -0.028 0.000 1.087 105 V CB -0.615 31.189 31.823 -0.032 0.000 0.674 105 V HN 0.732 nan 8.190 nan 0.000 0.470 106 A N -1.080 121.731 122.820 -0.015 0.000 2.125 106 A HA -0.205 4.116 4.320 0.001 0.000 0.219 106 A C 1.887 179.464 177.584 -0.011 0.000 1.156 106 A CA 1.615 53.645 52.037 -0.012 0.000 0.671 106 A CB -0.359 18.636 19.000 -0.008 0.000 0.794 106 A HN 0.747 nan 8.150 nan 0.000 0.459 107 Q N -0.835 118.959 119.800 -0.010 0.000 2.212 107 Q HA 0.425 4.765 4.340 0.001 0.000 0.213 107 Q C 1.654 177.646 176.000 -0.014 0.000 0.874 107 Q CA 0.172 55.971 55.803 -0.006 0.000 0.965 107 Q CB 0.172 28.913 28.738 0.005 0.000 1.074 107 Q HN 0.621 nan 8.270 nan 0.000 0.473 108 A N 1.097 123.902 122.820 -0.025 0.000 1.908 108 A HA -0.251 4.070 4.320 0.001 0.000 0.218 108 A C 1.497 179.047 177.584 -0.057 0.000 1.181 108 A CA 1.847 53.858 52.037 -0.044 0.000 0.627 108 A CB -0.166 18.808 19.000 -0.044 0.000 0.818 108 A HN 0.260 nan 8.150 nan 0.000 0.445 109 D N -0.458 119.919 120.400 -0.039 0.000 2.117 109 D HA -0.105 4.536 4.640 0.001 0.000 0.197 109 D C 1.943 178.221 176.300 -0.037 0.000 0.987 109 D CA 1.542 55.516 54.000 -0.043 0.000 0.829 109 D CB -0.361 40.428 40.800 -0.018 0.000 0.961 109 D HN 0.573 nan 8.370 nan 0.000 0.460 110 E N -0.142 120.051 120.200 -0.011 0.000 2.118 110 E HA -0.115 4.235 4.350 0.001 0.000 0.195 110 E C 2.187 178.809 176.600 0.037 0.000 0.992 110 E CA 0.784 57.199 56.400 0.026 0.000 0.804 110 E CB -0.095 29.628 29.700 0.039 0.000 0.741 110 E HN 0.299 nan 8.360 nan 0.000 0.458 111 M N -0.294 119.302 119.600 -0.007 0.000 2.117 111 M HA -0.169 4.312 4.480 0.001 0.000 0.262 111 M C 2.148 178.381 176.300 -0.112 0.000 1.065 111 M CA 1.062 56.343 55.300 -0.031 0.000 1.114 111 M CB -0.115 32.457 32.600 -0.047 0.000 1.361 111 M HN 0.041 nan 8.290 nan 0.000 0.408 112 V N 0.556 120.369 119.914 -0.169 0.000 2.343 112 V HA -0.268 3.852 4.120 0.001 0.000 0.247 112 V C 2.177 178.164 176.094 -0.178 0.000 1.051 112 V CA 1.735 63.854 62.300 -0.302 0.000 1.036 112 V CB -0.710 30.817 31.823 -0.493 0.000 0.654 112 V HN 0.449 nan 8.190 nan 0.000 0.451 113 K N -0.350 120.021 120.400 -0.049 0.000 2.057 113 K HA -0.198 4.122 4.320 0.001 0.000 0.207 113 K C 2.119 178.826 176.600 0.178 0.000 1.049 113 K CA 1.508 57.843 56.287 0.080 0.000 0.931 113 K CB -0.398 32.169 32.500 0.111 0.000 0.714 113 K HN 0.279 nan 8.250 nan 0.000 0.440 114 L N 1.173 122.480 121.223 0.140 0.000 1.994 114 L HA -0.138 4.202 4.340 0.001 0.000 0.208 114 L C 2.291 179.085 176.870 -0.126 0.000 1.071 114 L CA 1.885 56.714 54.840 -0.019 0.000 0.745 114 L CB -0.693 41.372 42.059 0.011 0.000 0.892 114 L HN 0.133 nan 8.230 nan 0.000 0.431 115 A N -1.652 120.992 122.820 -0.293 0.000 1.940 115 A HA -0.225 4.095 4.320 0.001 0.000 0.219 115 A C 2.258 179.661 177.584 -0.302 0.000 1.176 115 A CA 2.386 54.021 52.037 -0.669 0.000 0.631 115 A CB -1.252 17.210 19.000 -0.897 0.000 0.814 115 A HN 0.544 nan 8.150 nan 0.000 0.446 116 T N 0.216 114.703 114.554 -0.111 0.000 2.746 116 T HA -0.001 4.349 4.350 0.001 0.000 0.267 116 T C 2.238 177.005 174.700 0.111 0.000 1.039 116 T CA 1.559 63.714 62.100 0.091 0.000 1.142 116 T CB -0.452 68.472 68.868 0.093 0.000 0.866 116 T HN 0.609 nan 8.240 nan 0.000 0.444 117 A N 0.991 123.828 122.820 0.028 0.000 1.877 117 A HA -0.049 4.272 4.320 0.001 0.000 0.216 117 A C 2.595 180.164 177.584 -0.025 0.000 1.186 117 A CA 1.391 53.437 52.037 0.015 0.000 0.620 117 A CB -1.041 17.959 19.000 -0.001 0.000 0.822 117 A HN 0.346 nan 8.150 nan 0.000 0.443 118 V N -0.153 119.728 119.914 -0.054 0.000 2.295 118 V HA -0.236 3.884 4.120 0.001 0.000 0.246 118 V C 3.067 179.101 176.094 -0.101 0.000 1.049 118 V CA 1.940 64.222 62.300 -0.029 0.000 1.024 118 V CB -1.240 30.664 31.823 0.136 0.000 0.648 118 V HN 0.619 nan 8.190 nan 0.000 0.447 119 A N -0.489 122.232 122.820 -0.166 0.000 1.902 119 A HA -0.253 4.068 4.320 0.001 0.000 0.217 119 A C 1.883 179.210 177.584 -0.428 0.000 1.181 119 A CA 2.086 53.887 52.037 -0.392 0.000 0.623 119 A CB -0.777 17.988 19.000 -0.393 0.000 0.818 119 A HN 0.725 nan 8.150 nan 0.000 0.443 120 H N -0.880 118.090 119.070 -0.165 0.000 2.543 120 H HA 0.311 4.868 4.556 0.001 0.000 0.269 120 H C 1.383 176.742 175.328 0.052 0.000 1.005 120 H CA 0.271 56.218 56.048 -0.168 0.000 1.146 120 H CB -0.041 29.381 29.762 -0.567 0.000 1.353 120 H HN 0.383 nan 8.280 nan 0.000 0.595 121 L N -0.049 121.211 121.223 0.063 0.000 2.375 121 L HA 0.013 4.354 4.340 0.001 0.000 0.215 121 L C 1.218 178.125 176.870 0.062 0.000 1.108 121 L CA 0.509 55.395 54.840 0.078 0.000 0.830 121 L CB 0.116 42.185 42.059 0.017 0.000 0.959 121 L HN 0.364 nan 8.230 nan 0.000 0.457 122 I N -4.305 116.267 120.570 0.004 0.000 4.181 122 I HA 0.533 4.704 4.170 0.001 0.000 0.331 122 I C 0.837 177.074 176.117 0.199 0.000 1.312 122 I CA 0.083 61.402 61.300 0.032 0.000 1.146 122 I CB 0.328 38.273 38.000 -0.092 0.000 1.074 122 I HN -0.029 nan 8.210 nan 0.000 0.402 123 G N 0.699 109.580 108.800 0.135 0.000 2.485 123 G HA2 0.432 4.392 3.960 0.001 0.000 0.182 123 G HA3 0.432 4.392 3.960 0.001 0.000 0.182 123 G C -1.522 173.365 174.900 -0.022 0.000 1.172 123 G CA -0.707 44.480 45.100 0.146 0.000 0.996 123 G HN 0.279 nan 8.290 nan 0.000 0.496 124 R N 0.019 120.314 120.500 -0.342 0.000 2.604 124 R HA 0.601 4.942 4.340 0.001 0.000 0.281 124 R C -1.080 175.032 176.300 -0.314 0.000 1.020 124 R CA -0.414 55.495 56.100 -0.319 0.000 0.899 124 R CB 1.830 32.072 30.300 -0.098 0.000 1.205 124 R HN 0.536 nan 8.270 nan 0.000 0.450 125 S N 2.680 118.309 115.700 -0.118 0.000 2.523 125 S HA 0.248 4.719 4.470 0.001 0.000 0.275 125 S C -0.250 174.423 174.600 0.122 0.000 1.281 125 S CA -0.639 57.587 58.200 0.043 0.000 1.050 125 S CB 0.668 64.022 63.200 0.257 0.000 0.937 125 S HN 0.479 nan 8.310 nan 0.000 0.492 126 N N 1.511 120.248 118.700 0.061 0.000 2.513 126 N HA 0.236 4.976 4.740 0.001 0.000 0.274 126 N C -0.267 175.349 175.510 0.176 0.000 1.189 126 N CA -0.528 52.605 53.050 0.138 0.000 0.975 126 N CB 0.185 38.724 38.487 0.087 0.000 1.157 126 N HN 0.571 nan 8.380 nan 0.000 0.465 127 F N 1.246 121.236 119.950 0.067 0.000 2.623 127 F HA -0.119 4.409 4.527 0.001 0.000 0.386 127 F C 0.709 176.513 175.800 0.007 0.000 1.068 127 F CA 0.494 58.517 58.000 0.039 0.000 1.265 127 F CB 0.293 39.307 39.000 0.024 0.000 1.026 127 F HN 0.306 nan 8.300 nan 0.000 0.568 128 D N 5.201 125.212 120.400 -0.649 0.000 2.349 128 D HA 0.344 4.984 4.640 0.001 0.000 0.232 128 D C 0.444 176.266 176.300 -0.797 0.000 1.071 128 D CA 0.041 53.732 54.000 -0.515 0.000 0.832 128 D CB 1.815 42.412 40.800 -0.339 0.000 1.086 128 D HN 0.731 nan 8.370 nan 0.000 0.504 129 A N 4.334 126.896 122.820 -0.430 0.000 2.119 129 A HA -0.134 4.186 4.320 0.001 0.000 0.217 129 A C 1.999 179.460 177.584 -0.205 0.000 1.153 129 A CA 0.769 52.651 52.037 -0.259 0.000 0.692 129 A CB -0.391 18.628 19.000 0.033 0.000 0.799 129 A HN 0.735 nan 8.150 nan 0.000 0.458 130 M N 0.245 119.722 119.600 -0.204 0.000 2.200 130 M HA -0.121 4.360 4.480 0.001 0.000 0.265 130 M C 1.884 178.081 176.300 -0.172 0.000 1.066 130 M CA 2.153 57.361 55.300 -0.153 0.000 1.127 130 M CB -0.008 32.507 32.600 -0.142 0.000 1.379 130 M HN 0.468 nan 8.290 nan 0.000 0.420 131 S N -1.683 113.860 115.700 -0.262 0.000 2.505 131 S HA 0.330 4.800 4.470 0.001 0.000 0.216 131 S C 1.419 175.843 174.600 -0.293 0.000 1.018 131 S CA 0.345 58.382 58.200 -0.271 0.000 0.911 131 S CB 0.315 63.300 63.200 -0.359 0.000 0.818 131 S HN 0.752 nan 8.310 nan 0.000 0.497 132 G N 1.207 109.765 108.800 -0.403 0.000 2.168 132 G HA2 -0.203 3.757 3.960 0.001 0.000 0.257 132 G HA3 -0.203 3.757 3.960 0.001 0.000 0.257 132 G C -0.108 174.627 174.900 -0.274 0.000 0.997 132 G CA 0.624 45.538 45.100 -0.310 0.000 0.708 132 G HN 0.585 nan 8.290 nan 0.000 0.520 133 Q N -2.053 117.476 119.800 -0.453 0.000 2.668 133 Q HA 0.481 4.822 4.340 0.001 0.000 0.298 133 Q C 0.959 176.800 176.000 -0.265 0.000 1.071 133 Q CA -0.391 55.231 55.803 -0.301 0.000 0.789 133 Q CB 0.254 28.699 28.738 -0.488 0.000 1.497 133 Q HN 0.558 nan 8.270 nan 0.000 0.460 134 Y N -0.728 119.510 120.300 -0.104 0.000 2.571 134 Y HA 0.075 4.625 4.550 0.001 0.000 0.294 134 Y C 0.096 176.050 175.900 0.090 0.000 1.141 134 Y CA 0.111 58.228 58.100 0.029 0.000 1.308 134 Y CB -0.128 38.397 38.460 0.109 0.000 1.002 134 Y HN 0.473 nan 8.280 nan 0.000 0.551 135 Y N -0.747 119.209 120.300 -0.573 0.000 2.638 135 Y HA 0.903 5.453 4.550 0.001 0.000 0.339 135 Y C -1.219 174.512 175.900 -0.283 0.000 1.084 135 Y CA -2.533 55.317 58.100 -0.418 0.000 1.068 135 Y CB 1.083 39.200 38.460 -0.571 0.000 1.294 135 Y HN -0.002 nan 8.280 nan 0.000 0.480 136 A N 2.130 124.872 122.820 -0.130 0.000 2.398 136 A HA 0.810 5.130 4.320 0.001 0.000 0.301 136 A C -1.228 176.436 177.584 0.132 0.000 1.041 136 A CA -1.070 50.910 52.037 -0.094 0.000 0.711 136 A CB 1.314 20.309 19.000 -0.009 0.000 1.240 136 A HN 0.814 nan 8.150 nan 0.000 0.420 137 R N 0.813 121.361 120.500 0.079 0.000 2.460 137 R HA 0.734 5.075 4.340 0.001 0.000 0.303 137 R C -1.379 174.976 176.300 0.092 0.000 0.968 137 R CA -0.293 55.800 56.100 -0.013 0.000 0.889 137 R CB 1.448 31.752 30.300 0.007 0.000 1.123 137 R HN 0.696 nan 8.270 nan 0.000 0.455 138 F N -1.057 118.882 119.950 -0.019 0.000 2.601 138 F HA 0.610 5.137 4.527 0.000 0.000 0.309 138 F C -0.958 174.831 175.800 -0.018 0.000 1.089 138 F CA -1.427 56.561 58.000 -0.021 0.000 0.940 138 F CB 0.868 39.856 39.000 -0.019 0.000 1.273 138 F HN 0.025 nan 8.300 nan 0.000 0.450 139 V N 2.743 122.729 119.914 0.120 0.000 2.459 139 V HA 0.623 4.744 4.120 0.001 0.000 0.295 139 V C -0.532 175.621 176.094 0.098 0.000 1.029 139 V CA -0.874 61.453 62.300 0.045 0.000 0.874 139 V CB 1.664 33.501 31.823 0.024 0.000 0.985 139 V HN 0.737 nan 8.190 nan 0.000 0.438 140 V N 6.252 126.201 119.914 0.057 0.000 2.417 140 V HA 0.625 4.745 4.120 0.001 0.000 0.291 140 V C 0.037 176.151 176.094 0.033 0.000 1.024 140 V CA -0.523 61.815 62.300 0.064 0.000 0.861 140 V CB 1.307 33.152 31.823 0.037 0.000 0.985 140 V HN 1.057 nan 8.190 nan 0.000 0.436 141 K N 2.635 123.075 120.400 0.067 0.000 2.367 141 K HA 0.557 4.878 4.320 0.001 0.000 0.272 141 K C -0.261 176.397 176.600 0.097 0.000 1.046 141 K CA -1.209 55.120 56.287 0.069 0.000 0.895 141 K CB 1.123 33.653 32.500 0.049 0.000 1.512 141 K HN 0.413 nan 8.250 nan 0.000 0.433 150 L N 1.670 122.922 121.223 0.049 0.000 2.341 150 L HA 0.276 4.617 4.340 0.001 0.000 0.214 150 L C 1.740 178.573 176.870 -0.062 0.000 1.115 150 L CA 1.412 56.233 54.840 -0.032 0.000 0.820 150 L CB -0.362 41.726 42.059 0.048 0.000 0.944 150 L HN 0.154 nan 8.230 nan 0.000 0.452 151 R N -0.576 119.908 120.500 -0.027 0.000 2.325 151 R HA 0.085 4.426 4.340 0.001 0.000 0.214 151 R C -0.036 176.256 176.300 -0.014 0.000 0.961 151 R CA -0.015 56.088 56.100 0.005 0.000 1.086 151 R CB -0.016 30.301 30.300 0.028 0.000 1.037 151 R HN 0.446 nan 8.270 nan 0.000 0.493 152 Q N 0.416 120.153 119.800 -0.104 0.000 2.256 152 Q HA 0.142 4.483 4.340 0.001 0.000 0.254 152 Q C -1.647 174.178 176.000 -0.292 0.000 0.916 152 Q CA -2.114 53.590 55.803 -0.167 0.000 0.932 152 Q CB 1.585 30.201 28.738 -0.204 0.000 1.207 152 Q HN -0.014 nan 8.270 nan 0.000 0.426 153 P HA -0.251 nan 4.420 nan 0.000 0.213 153 P C 0.828 177.748 177.300 -0.633 0.000 1.170 153 P CA 1.525 63.971 63.100 -1.090 0.000 0.898 153 P CB 0.040 31.219 31.700 -0.868 0.000 0.787 154 H N 0.321 119.158 119.070 -0.389 0.000 2.562 154 H HA 0.029 4.585 4.556 0.001 0.000 0.272 154 H C 0.645 175.850 175.328 -0.205 0.000 1.019 154 H CA 0.122 56.025 56.048 -0.243 0.000 1.160 154 H CB -0.077 29.587 29.762 -0.163 0.000 1.334 154 H HN 0.057 nan 8.280 nan 0.000 0.611 155 R N 0.725 121.104 120.500 -0.202 0.000 2.229 155 R HA 0.272 4.613 4.340 0.001 0.000 0.328 155 R C -0.900 175.295 176.300 -0.174 0.000 1.009 155 R CA -0.466 55.516 56.100 -0.196 0.000 0.864 155 R CB 0.863 30.999 30.300 -0.275 0.000 1.085 155 R HN -0.138 nan 8.270 nan 0.000 0.453 156 V N 5.916 125.742 119.914 -0.147 0.000 2.599 156 V HA -0.019 4.101 4.120 0.001 0.000 0.300 156 V C 0.651 176.707 176.094 -0.063 0.000 1.034 156 V CA 0.121 62.371 62.300 -0.084 0.000 1.115 156 V CB 0.553 32.334 31.823 -0.069 0.000 0.934 156 V HN 0.832 nan 8.190 nan 0.000 0.485 157 M N 5.673 125.261 119.600 -0.020 0.000 2.143 157 M HA 0.324 4.804 4.480 0.001 0.000 0.348 157 M C 0.028 176.336 176.300 0.013 0.000 1.375 157 M CA -0.017 55.275 55.300 -0.013 0.000 1.124 157 M CB 0.203 32.819 32.600 0.026 0.000 1.669 157 M HN 0.650 nan 8.290 nan 0.000 0.469 158 E N 3.640 123.834 120.200 -0.011 0.000 2.415 158 E HA 0.181 4.531 4.350 0.001 0.000 0.262 158 E C -0.741 175.909 176.600 0.084 0.000 1.038 158 E CA 0.206 56.613 56.400 0.011 0.000 0.921 158 E CB 0.230 29.921 29.700 -0.015 0.000 0.950 158 E HN 0.705 nan 8.360 nan 0.000 0.438 159 L N 4.562 125.802 121.223 0.029 0.000 2.525 159 L HA 0.097 4.438 4.340 0.001 0.000 0.278 159 L C 0.526 177.414 176.870 0.031 0.000 1.218 159 L CA 0.507 55.326 54.840 -0.034 0.000 0.878 159 L CB -0.151 41.860 42.059 -0.080 0.000 1.127 159 L HN 0.649 nan 8.230 nan 0.000 0.492 160 H N 1.009 119.954 119.070 -0.209 0.000 2.932 160 H HA 0.406 4.962 4.556 0.001 0.000 0.307 160 H C -1.597 173.612 175.328 -0.198 0.000 1.391 160 H CA -1.188 54.747 56.048 -0.189 0.000 1.130 160 H CB 0.976 30.566 29.762 -0.287 0.000 1.836 160 H HN 0.483 nan 8.280 nan 0.000 0.522 161 N N 0.343 119.048 118.700 0.008 0.000 2.417 161 N HA 0.228 4.969 4.740 0.001 0.000 0.300 161 N C -1.044 174.588 175.510 0.204 0.000 1.102 161 N CA -0.617 52.465 53.050 0.053 0.000 0.886 161 N CB 1.262 39.781 38.487 0.054 0.000 1.203 161 N HN 0.403 nan 8.380 nan 0.000 0.496 162 D N -0.314 120.229 120.400 0.238 0.000 2.354 162 D HA 0.386 5.027 4.640 0.001 0.000 0.247 162 D C 1.220 177.524 176.300 0.006 0.000 1.138 162 D CA 0.433 54.545 54.000 0.187 0.000 0.958 162 D CB 0.697 41.596 40.800 0.164 0.000 1.144 162 D HN 0.744 nan 8.370 nan 0.000 0.458 163 G N -0.089 108.655 108.800 -0.095 0.000 2.143 163 G HA2 -0.311 3.650 3.960 0.001 0.000 0.248 163 G HA3 -0.311 3.650 3.960 0.001 0.000 0.248 163 G C 0.987 175.723 174.900 -0.275 0.000 0.991 163 G CA 1.017 45.966 45.100 -0.251 0.000 0.689 163 G HN 0.611 nan 8.290 nan 0.000 0.522 164 T N -2.278 112.179 114.554 -0.162 0.000 3.085 164 T HA 0.114 4.465 4.350 0.001 0.000 0.263 164 T C 1.719 176.423 174.700 0.006 0.000 1.127 164 T CA 1.746 63.789 62.100 -0.096 0.000 1.103 164 T CB -0.285 68.626 68.868 0.073 0.000 0.921 164 T HN 1.263 nan 8.240 nan 0.000 0.510 165 Y N 0.972 121.302 120.300 0.050 0.000 2.636 165 Y HA 0.682 5.232 4.550 0.001 0.000 0.260 165 Y C 0.013 175.908 175.900 -0.008 0.000 1.177 165 Y CA -1.888 56.234 58.100 0.036 0.000 1.209 165 Y CB -0.591 37.836 38.460 -0.054 0.000 1.166 165 Y HN 0.215 nan 8.280 nan 0.000 0.531 166 V N -2.964 116.872 119.914 -0.130 0.000 2.919 166 V HA 0.494 4.615 4.120 0.001 0.000 0.316 166 V C 0.823 176.891 176.094 -0.042 0.000 1.077 166 V CA -0.785 61.479 62.300 -0.060 0.000 0.977 166 V CB 2.296 34.046 31.823 -0.121 0.000 1.039 166 V HN 0.092 nan 8.190 nan 0.000 0.441 167 E N 0.747 120.942 120.200 -0.010 0.000 2.107 167 E HA -0.042 4.309 4.350 0.001 0.000 0.191 167 E C 0.290 176.860 176.600 -0.050 0.000 0.982 167 E CA 0.872 57.270 56.400 -0.002 0.000 0.809 167 E CB 0.096 29.807 29.700 0.019 0.000 0.756 167 E HN 0.939 nan 8.360 nan 0.000 0.459 168 E N 0.977 121.138 120.200 -0.065 0.000 2.373 168 E HA 0.107 4.457 4.350 0.001 0.000 0.267 168 E C 0.136 176.669 176.600 -0.112 0.000 1.032 168 E CA -0.011 56.337 56.400 -0.086 0.000 0.889 168 E CB 0.811 30.460 29.700 -0.085 0.000 0.984 168 E HN -0.015 nan 8.360 nan 0.000 0.425 169 I N 2.420 122.926 120.570 -0.108 0.000 2.395 169 I HA 0.071 4.242 4.170 0.001 0.000 0.289 169 I C 0.131 176.177 176.117 -0.118 0.000 1.023 169 I CA -0.213 61.014 61.300 -0.121 0.000 1.350 169 I CB 0.865 38.810 38.000 -0.091 0.000 1.409 169 I HN 0.417 nan 8.210 nan 0.000 0.507 170 T N 6.019 120.478 114.554 -0.158 0.000 2.729 170 T HA 0.124 4.475 4.350 0.001 0.000 0.296 170 T C 0.919 175.466 174.700 -0.256 0.000 0.928 170 T CA -0.329 61.644 62.100 -0.211 0.000 1.045 170 T CB 0.809 69.554 68.868 -0.206 0.000 0.902 170 T HN 0.434 nan 8.240 nan 0.000 0.500 171 D N 1.695 121.868 120.400 -0.377 0.000 2.240 171 D HA 0.064 4.705 4.640 0.001 0.000 0.206 171 D C 0.288 176.262 176.300 -0.543 0.000 0.963 171 D CA 1.006 54.678 54.000 -0.546 0.000 0.863 171 D CB 0.431 40.615 40.800 -1.026 0.000 0.973 171 D HN 0.713 nan 8.370 nan 0.000 0.501 172 Y N -1.308 118.711 120.300 -0.469 0.000 2.553 172 Y HA 0.621 5.172 4.550 0.001 0.000 0.347 172 Y C -1.179 174.601 175.900 -0.201 0.000 1.019 172 Y CA -1.369 56.550 58.100 -0.302 0.000 1.032 172 Y CB 1.192 39.521 38.460 -0.219 0.000 1.284 172 Y HN -0.389 nan 8.280 nan 0.000 0.466 173 V N 4.599 124.524 119.914 0.017 0.000 2.540 173 V HA 0.475 4.596 4.120 0.001 0.000 0.302 173 V C -0.918 175.185 176.094 0.015 0.000 1.035 173 V CA -0.791 61.464 62.300 -0.075 0.000 0.873 173 V CB 1.719 33.355 31.823 -0.312 0.000 0.992 173 V HN 0.881 nan 8.190 nan 0.000 0.428 174 L N 6.056 127.316 121.223 0.060 0.000 2.349 174 L HA 0.713 5.054 4.340 0.001 0.000 0.278 174 L C -1.061 175.818 176.870 0.015 0.000 0.996 174 L CA -0.337 54.542 54.840 0.065 0.000 0.825 174 L CB 1.458 43.559 42.059 0.070 0.000 1.243 174 L HN 0.533 nan 8.230 nan 0.000 0.412 175 M N 6.660 126.276 119.600 0.026 0.000 2.142 175 M HA 0.409 4.890 4.480 0.001 0.000 0.299 175 M C -0.850 175.479 176.300 0.048 0.000 0.960 175 M CA -0.288 55.024 55.300 0.020 0.000 0.920 175 M CB 1.565 34.171 32.600 0.010 0.000 1.541 175 M HN 0.641 nan 8.290 nan 0.000 0.429 176 M N 2.666 122.262 119.600 -0.006 0.000 2.364 176 M HA 0.492 4.973 4.480 0.001 0.000 0.334 176 M C -0.561 175.707 176.300 -0.053 0.000 1.107 176 M CA -0.699 54.610 55.300 0.015 0.000 0.988 176 M CB 1.774 34.331 32.600 -0.073 0.000 1.673 176 M HN 0.512 nan 8.290 nan 0.000 0.441 177 K N 4.307 124.692 120.400 -0.026 0.000 2.267 177 K HA 0.289 4.610 4.320 0.001 0.000 0.282 177 K C -0.026 176.532 176.600 -0.070 0.000 1.078 177 K CA -0.137 56.110 56.287 -0.066 0.000 0.903 177 K CB 0.391 32.861 32.500 -0.050 0.000 1.111 177 K HN 0.680 nan 8.250 nan 0.000 0.475 178 I N 1.423 121.928 120.570 -0.109 0.000 2.927 178 I HA 0.137 4.307 4.170 0.001 0.000 0.268 178 I C 0.131 176.201 176.117 -0.078 0.000 1.153 178 I CA 0.548 61.791 61.300 -0.095 0.000 1.459 178 I CB -0.517 37.409 38.000 -0.123 0.000 1.149 178 I HN 0.630 nan 8.210 nan 0.000 0.443 179 D N -0.050 120.295 120.400 -0.091 0.000 2.661 179 D HA 0.449 5.090 4.640 0.001 0.000 0.228 179 D C -1.243 175.005 176.300 -0.086 0.000 1.183 179 D CA -0.224 53.730 54.000 -0.076 0.000 0.844 179 D CB 2.383 43.142 40.800 -0.069 0.000 1.555 179 D HN -0.101 nan 8.370 nan 0.000 0.453 180 E N 1.180 121.335 120.200 -0.075 0.000 2.367 180 E HA 0.317 4.668 4.350 0.001 0.000 0.292 180 E C -1.697 174.858 176.600 -0.075 0.000 0.900 180 E CA -0.349 56.000 56.400 -0.085 0.000 0.807 180 E CB 0.860 30.512 29.700 -0.080 0.000 1.337 180 E HN 0.297 nan 8.360 nan 0.000 0.394 181 Q N 3.419 123.170 119.800 -0.082 0.000 2.305 181 Q HA 0.475 4.816 4.340 0.001 0.000 0.271 181 Q C -0.632 175.302 176.000 -0.110 0.000 1.046 181 Q CA -1.090 54.665 55.803 -0.081 0.000 0.798 181 Q CB 1.764 30.465 28.738 -0.060 0.000 1.286 181 Q HN 0.540 nan 8.270 nan 0.000 0.435 182 N N 1.423 120.035 118.700 -0.146 0.000 2.725 182 N HA -0.198 4.543 4.740 0.001 0.000 0.251 182 N C -1.080 174.333 175.510 -0.162 0.000 1.031 182 N CA 0.879 53.781 53.050 -0.247 0.000 0.720 182 N CB -0.544 37.663 38.487 -0.466 0.000 0.930 182 N HN 0.544 nan 8.380 nan 0.000 0.543 183 M N 1.257 120.797 119.600 -0.101 0.000 2.181 183 M HA 0.256 4.736 4.480 0.001 0.000 0.323 183 M C -1.082 175.209 176.300 -0.015 0.000 1.004 183 M CA -0.306 54.957 55.300 -0.062 0.000 0.941 183 M CB 1.295 33.824 32.600 -0.117 0.000 1.579 183 M HN -0.036 nan 8.290 nan 0.000 0.427 184 Q N 4.048 123.880 119.800 0.053 0.000 2.333 184 Q HA 0.777 5.118 4.340 0.001 0.000 0.265 184 Q C 0.386 176.456 176.000 0.118 0.000 0.989 184 Q CA 0.151 55.995 55.803 0.069 0.000 0.842 184 Q CB 1.160 29.945 28.738 0.079 0.000 1.262 184 Q HN 1.085 nan 8.270 nan 0.000 0.451 185 G N 1.311 110.159 108.800 0.080 0.000 2.527 185 G HA2 0.048 4.009 3.960 0.001 0.000 0.227 185 G HA3 0.048 4.009 3.960 0.001 0.000 0.227 185 G C 0.416 175.378 174.900 0.104 0.000 1.291 185 G CA 0.110 45.270 45.100 0.100 0.000 0.904 185 G HN 1.549 nan 8.290 nan 0.000 0.577 186 G N -1.187 107.710 108.800 0.163 0.000 2.160 186 G HA2 -0.192 3.768 3.960 0.001 0.000 0.251 186 G HA3 -0.192 3.768 3.960 0.001 0.000 0.251 186 G C 0.306 175.239 174.900 0.056 0.000 1.008 186 G CA 1.118 46.303 45.100 0.142 0.000 0.724 186 G HN 1.601 nan 8.290 nan 0.000 0.514 187 N N 0.535 119.264 118.700 0.048 0.000 2.374 187 N HA 0.308 5.048 4.740 0.001 0.000 0.241 187 N C 0.719 176.253 175.510 0.040 0.000 1.262 187 N CA 0.455 53.523 53.050 0.029 0.000 0.880 187 N CB 0.557 39.059 38.487 0.025 0.000 1.105 187 N HN 0.250 nan 8.380 nan 0.000 0.438 188 S N 1.012 116.729 115.700 0.028 0.000 2.533 188 S HA 0.207 4.678 4.470 0.001 0.000 0.282 188 S C 0.273 174.898 174.600 0.043 0.000 1.304 188 S CA -0.398 57.826 58.200 0.039 0.000 1.063 188 S CB 0.073 63.281 63.200 0.013 0.000 0.881 188 S HN 0.232 nan 8.310 nan 0.000 0.493 189 L N 4.294 125.553 121.223 0.060 0.000 2.322 189 L HA 0.617 4.957 4.340 0.001 0.000 0.279 189 L C -0.445 176.479 176.870 0.089 0.000 1.036 189 L CA -0.513 54.366 54.840 0.064 0.000 0.807 189 L CB 0.726 42.815 42.059 0.050 0.000 1.226 189 L HN 0.397 nan 8.230 nan 0.000 0.433 190 L N 3.880 125.182 121.223 0.132 0.000 2.422 190 L HA 0.592 4.932 4.340 0.001 0.000 0.264 190 L C -1.286 175.774 176.870 0.316 0.000 0.984 190 L CA -0.668 54.321 54.840 0.248 0.000 0.819 190 L CB 2.712 44.919 42.059 0.246 0.000 1.330 190 L HN 0.363 nan 8.230 nan 0.000 0.410 191 L N 2.360 123.786 121.223 0.337 0.000 2.441 191 L HA 0.441 4.781 4.340 0.001 0.000 0.270 191 L C -0.601 176.291 176.870 0.037 0.000 0.973 191 L CA -0.175 54.770 54.840 0.175 0.000 0.842 191 L CB 1.310 43.363 42.059 -0.010 0.000 1.239 191 L HN 0.489 nan 8.230 nan 0.000 0.406 192 H N 5.114 123.935 119.070 -0.415 0.000 2.767 192 H HA 0.203 4.759 4.556 0.001 0.000 0.316 192 H C 0.910 176.079 175.328 -0.265 0.000 1.059 192 H CA 0.306 55.865 56.048 -0.816 0.000 1.461 192 H CB 1.282 30.340 29.762 -1.174 0.000 1.475 192 H HN 0.829 nan 8.280 nan 0.000 0.531 193 L N 3.310 124.448 121.223 -0.141 0.000 2.129 193 L HA -0.210 4.131 4.340 0.001 0.000 0.212 193 L C 1.391 178.414 176.870 0.256 0.000 1.087 193 L CA 1.236 56.166 54.840 0.149 0.000 0.757 193 L CB -0.146 41.998 42.059 0.143 0.000 0.896 193 L HN 0.584 nan 8.230 nan 0.000 0.434 194 D N -0.546 120.049 120.400 0.324 0.000 2.363 194 D HA -0.093 4.548 4.640 0.001 0.000 0.226 194 D C 1.035 177.366 176.300 0.052 0.000 1.020 194 D CA 0.723 54.805 54.000 0.137 0.000 0.892 194 D CB -0.011 40.805 40.800 0.027 0.000 0.900 194 D HN 0.310 nan 8.370 nan 0.000 0.531 195 D N -1.007 119.447 120.400 0.091 0.000 2.369 195 D HA -0.011 4.629 4.640 0.001 0.000 0.211 195 D C -0.005 176.394 176.300 0.164 0.000 1.077 195 D CA -0.270 53.767 54.000 0.060 0.000 0.842 195 D CB 0.113 40.932 40.800 0.032 0.000 0.947 195 D HN 0.184 nan 8.370 nan 0.000 0.509 196 W N 3.841 125.135 121.300 -0.009 0.000 2.342 196 W HA 0.161 4.822 4.660 0.001 0.000 0.310 196 W C 1.347 177.843 176.519 -0.038 0.000 1.128 196 W CA -1.243 56.099 57.345 -0.005 0.000 1.322 196 W CB 0.749 30.239 29.460 0.050 0.000 1.251 196 W HN -0.108 nan 8.180 nan 0.000 0.439 197 E N 3.287 123.383 120.200 -0.173 0.000 2.338 197 E HA -0.234 4.117 4.350 0.001 0.000 0.197 197 E C 0.485 176.719 176.600 -0.610 0.000 1.007 197 E CA 1.464 57.630 56.400 -0.391 0.000 0.849 197 E CB -0.318 29.150 29.700 -0.387 0.000 0.774 197 E HN 0.627 nan 8.360 nan 0.000 0.506 198 H N -0.032 118.600 119.070 -0.730 0.000 2.594 198 H HA 0.168 4.725 4.556 0.001 0.000 0.279 198 H C 1.727 176.473 175.328 -0.970 0.000 1.042 198 H CA -0.211 55.409 56.048 -0.713 0.000 1.177 198 H CB 0.385 29.883 29.762 -0.440 0.000 1.524 198 H HN 0.091 nan 8.280 nan 0.000 0.537 199 L N 1.596 122.223 121.223 -0.992 0.000 1.990 199 L HA -0.195 4.146 4.340 0.001 0.000 0.213 199 L C 1.559 178.335 176.870 -0.157 0.000 1.072 199 L CA 1.903 56.431 54.840 -0.519 0.000 0.755 199 L CB -0.336 41.673 42.059 -0.083 0.000 0.889 199 L HN 0.036 nan 8.230 nan 0.000 0.432 200 D N -1.726 118.612 120.400 -0.103 0.000 2.117 200 D HA -0.231 4.410 4.640 0.001 0.000 0.197 200 D C 2.119 178.427 176.300 0.013 0.000 0.987 200 D CA 1.436 55.434 54.000 -0.004 0.000 0.829 200 D CB -0.346 40.448 40.800 -0.011 0.000 0.961 200 D HN 0.562 nan 8.370 nan 0.000 0.460 201 H N -0.491 118.513 119.070 -0.110 0.000 2.353 201 H HA -0.152 4.404 4.556 0.001 0.000 0.300 201 H C 1.703 176.912 175.328 -0.199 0.000 1.090 201 H CA 1.394 57.339 56.048 -0.173 0.000 1.327 201 H CB -0.047 29.561 29.762 -0.257 0.000 1.383 201 H HN 0.219 nan 8.280 nan 0.000 0.508 202 Y N -0.894 119.475 120.300 0.115 0.000 2.314 202 Y HA -0.098 4.452 4.550 0.001 0.000 0.294 202 Y C 2.505 178.458 175.900 0.088 0.000 1.119 202 Y CA 0.842 59.099 58.100 0.262 0.000 1.179 202 Y CB -0.587 38.101 38.460 0.380 0.000 1.025 202 Y HN 0.129 nan 8.280 nan 0.000 0.541 203 F N 1.079 120.864 119.950 -0.274 0.000 2.216 203 F HA -0.131 4.397 4.527 0.001 0.000 0.300 203 F C 1.863 177.533 175.800 -0.216 0.000 1.085 203 F CA 1.467 59.128 58.000 -0.565 0.000 1.326 203 F CB -0.097 38.604 39.000 -0.499 0.000 1.027 203 F HN -0.156 nan 8.300 nan 0.000 0.497 204 R N -1.077 119.345 120.500 -0.130 0.000 2.310 204 R HA -0.023 4.317 4.340 0.001 0.000 0.202 204 R C 0.370 176.549 176.300 -0.201 0.000 0.933 204 R CA -0.076 55.911 56.100 -0.188 0.000 1.054 204 R CB -0.494 29.749 30.300 -0.095 0.000 0.985 204 R HN 0.217 nan 8.270 nan 0.000 0.489 205 H N 1.685 120.623 119.070 -0.220 0.000 2.764 205 H HA 0.059 4.615 4.556 0.001 0.000 0.341 205 H C -1.688 173.461 175.328 -0.297 0.000 1.072 205 H CA -1.873 54.035 56.048 -0.233 0.000 1.444 205 H CB 1.649 31.347 29.762 -0.108 0.000 1.458 205 H HN -0.178 nan 8.280 nan 0.000 0.572 206 P HA -0.164 nan 4.420 nan 0.000 0.217 206 P C 1.632 178.824 177.300 -0.180 0.000 1.148 206 P CA 1.156 64.090 63.100 -0.276 0.000 0.834 206 P CB 0.182 31.691 31.700 -0.318 0.000 0.783 207 L N -1.685 119.427 121.223 -0.185 0.000 2.465 207 L HA -0.016 4.325 4.340 0.001 0.000 0.224 207 L C 2.311 178.949 176.870 -0.388 0.000 1.145 207 L CA 0.633 55.165 54.840 -0.512 0.000 0.834 207 L CB -0.857 40.496 42.059 -1.176 0.000 0.944 207 L HN -0.052 nan 8.230 nan 0.000 0.451 208 A N 0.291 123.016 122.820 -0.158 0.000 2.019 208 A HA -0.166 4.154 4.320 0.001 0.000 0.219 208 A C 2.301 180.033 177.584 0.246 0.000 1.164 208 A CA 1.410 53.632 52.037 0.308 0.000 0.644 208 A CB -0.291 18.769 19.000 0.100 0.000 0.805 208 A HN 0.379 nan 8.150 nan 0.000 0.449 209 R N -1.719 118.815 120.500 0.057 0.000 2.397 209 R HA 0.144 4.484 4.340 0.001 0.000 0.241 209 R C 0.395 176.747 176.300 0.086 0.000 0.914 209 R CA -0.264 55.876 56.100 0.068 0.000 1.071 209 R CB 0.290 30.575 30.300 -0.026 0.000 1.116 209 R HN 0.284 nan 8.270 nan 0.000 0.524 210 R N 2.161 122.706 120.500 0.075 0.000 2.288 210 R HA 0.133 4.473 4.340 0.001 0.000 0.330 210 R C -2.503 173.898 176.300 0.169 0.000 1.069 210 R CA -2.113 54.037 56.100 0.084 0.000 0.941 210 R CB 0.258 30.576 30.300 0.031 0.000 0.998 210 R HN -0.189 nan 8.270 nan 0.000 0.452 211 P HA -0.017 nan 4.420 nan 0.000 0.263 211 P C -0.712 176.765 177.300 0.294 0.000 1.195 211 P CA 0.684 63.940 63.100 0.260 0.000 0.762 211 P CB 0.644 32.492 31.700 0.245 0.000 0.799 212 M N 2.151 121.929 119.600 0.296 0.000 2.602 212 M HA 0.398 4.879 4.480 0.001 0.000 0.312 212 M C 0.506 176.830 176.300 0.041 0.000 1.181 212 M CA -1.015 54.398 55.300 0.188 0.000 0.910 212 M CB 2.523 35.181 32.600 0.096 0.000 1.723 212 M HN 0.170 nan 8.290 nan 0.000 0.459 213 R N 1.197 121.567 120.500 -0.216 0.000 2.442 213 R HA 0.380 4.721 4.340 0.001 0.000 0.291 213 R C -1.884 174.149 176.300 -0.445 0.000 1.069 213 R CA 0.349 56.061 56.100 -0.647 0.000 1.022 213 R CB 0.440 30.425 30.300 -0.525 0.000 0.976 213 R HN 0.435 nan 8.270 nan 0.000 0.443 214 F N 2.220 121.927 119.950 -0.405 0.000 2.507 214 F HA 0.556 5.084 4.527 0.001 0.000 0.325 214 F C -0.042 175.676 175.800 -0.138 0.000 1.116 214 F CA -0.551 57.346 58.000 -0.170 0.000 0.930 214 F CB 2.335 41.282 39.000 -0.088 0.000 1.146 214 F HN 0.581 nan 8.300 nan 0.000 0.447 215 A N 2.175 125.006 122.820 0.018 0.000 2.374 215 A HA 0.838 5.158 4.320 0.001 0.000 0.305 215 A C -0.559 176.804 177.584 -0.367 0.000 1.053 215 A CA -0.692 51.274 52.037 -0.118 0.000 0.726 215 A CB 0.858 19.786 19.000 -0.120 0.000 1.229 215 A HN 1.008 nan 8.150 nan 0.000 0.431 216 A N 3.471 125.937 122.820 -0.590 0.000 2.507 216 A HA 0.545 4.865 4.320 0.001 0.000 0.235 216 A C -1.335 175.803 177.584 -0.743 0.000 1.070 216 A CA -0.351 51.007 52.037 -1.132 0.000 0.768 216 A CB -0.691 17.891 19.000 -0.696 0.000 1.011 216 A HN 0.739 nan 8.150 nan 0.000 0.502 225 D N 2.236 122.658 120.400 0.036 0.000 2.423 225 D HA 0.181 4.822 4.640 0.001 0.000 0.238 225 D C 0.108 176.433 176.300 0.041 0.000 1.142 225 D CA 0.098 54.095 54.000 -0.004 0.000 0.884 225 D CB 1.241 41.996 40.800 -0.075 0.000 1.199 225 D HN 0.386 nan 8.370 nan 0.000 0.438 226 V N -1.352 118.555 119.914 -0.010 0.000 2.919 226 V HA 0.730 4.850 4.120 0.001 0.000 0.316 226 V C -0.885 175.144 176.094 -0.109 0.000 1.077 226 V CA -0.909 61.444 62.300 0.089 0.000 0.977 226 V CB 1.642 33.560 31.823 0.158 0.000 1.039 226 V HN 0.275 nan 8.190 nan 0.000 0.441 227 F N 3.211 123.245 119.950 0.140 0.000 2.499 227 F HA 0.839 5.367 4.527 0.001 0.000 0.333 227 F C -0.032 175.863 175.800 0.159 0.000 1.138 227 F CA -0.126 57.950 58.000 0.126 0.000 0.945 227 F CB 1.499 40.563 39.000 0.106 0.000 1.181 227 F HN 1.060 nan 8.300 nan 0.000 0.435 228 H N 1.435 120.695 119.070 0.316 0.000 3.037 228 H HA 0.683 5.240 4.556 0.001 0.000 0.355 228 H C -3.410 172.090 175.328 0.286 0.000 1.263 228 H CA -2.820 53.352 56.048 0.208 0.000 1.129 228 H CB 1.342 31.125 29.762 0.036 0.000 1.861 228 H HN 0.123 nan 8.280 nan 0.000 0.546 229 P HA 0.010 nan 4.420 nan 0.000 0.272 229 P C 0.805 178.425 177.300 0.533 0.000 1.240 229 P CA -0.586 62.767 63.100 0.422 0.000 0.791 229 P CB 1.105 33.008 31.700 0.339 0.000 0.978 230 V N -0.506 119.715 119.914 0.511 0.000 2.591 230 V HA -0.056 4.064 4.120 0.001 0.000 0.249 230 V C 0.662 176.846 176.094 0.150 0.000 1.053 230 V CA 1.618 64.173 62.300 0.424 0.000 1.068 230 V CB -0.762 31.328 31.823 0.444 0.000 0.689 230 V HN 0.374 nan 8.190 nan 0.000 0.462 231 F N -0.912 119.282 119.950 0.406 0.000 2.556 231 F HA 0.619 5.146 4.527 0.001 0.000 0.327 231 F C 0.188 176.189 175.800 0.334 0.000 1.059 231 F CA -0.708 57.533 58.000 0.402 0.000 0.953 231 F CB 1.568 40.892 39.000 0.540 0.000 1.227 231 F HN -0.141 nan 8.300 nan 0.000 0.478 232 D N -0.580 120.147 120.400 0.544 0.000 2.895 232 D HA 0.608 5.249 4.640 0.001 0.000 0.320 232 D C -1.605 174.952 176.300 0.428 0.000 1.249 232 D CA -0.075 54.163 54.000 0.398 0.000 0.997 232 D CB 2.256 43.198 40.800 0.237 0.000 1.430 232 D HN 0.304 nan 8.370 nan 0.000 0.558 233 V N -0.499 119.593 119.914 0.297 0.000 2.914 233 V HA 0.665 4.785 4.120 0.001 0.000 0.314 233 V C -0.277 175.919 176.094 0.170 0.000 1.084 233 V CA -0.851 61.590 62.300 0.235 0.000 0.963 233 V CB 1.588 33.552 31.823 0.234 0.000 1.025 233 V HN 0.637 nan 8.190 nan 0.000 0.432 234 D N 1.688 122.171 120.400 0.138 0.000 2.398 234 D HA 0.117 4.758 4.640 0.001 0.000 0.264 234 D C 0.934 177.299 176.300 0.109 0.000 1.263 234 D CA -0.036 54.042 54.000 0.131 0.000 1.037 234 D CB 0.443 41.321 40.800 0.130 0.000 1.101 234 D HN 0.638 nan 8.370 nan 0.000 0.551 235 Q N -1.462 118.401 119.800 0.104 0.000 2.291 235 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 235 Q C 1.301 177.343 176.000 0.071 0.000 0.976 235 Q CA 1.246 57.102 55.803 0.088 0.000 0.875 235 Q CB -0.045 28.747 28.738 0.090 0.000 0.927 235 Q HN 0.453 nan 8.270 nan 0.000 0.450 236 Q N -1.500 118.336 119.800 0.060 0.000 2.319 236 Q HA 0.170 4.511 4.340 0.001 0.000 0.202 236 Q C 0.743 176.768 176.000 0.041 0.000 0.896 236 Q CA 0.593 56.422 55.803 0.042 0.000 0.942 236 Q CB 1.120 29.873 28.738 0.025 0.000 1.083 236 Q HN 0.440 nan 8.270 nan 0.000 0.510 237 G N 0.646 109.482 108.800 0.060 0.000 2.157 237 G HA2 -0.303 3.657 3.960 0.001 0.000 0.248 237 G HA3 -0.303 3.657 3.960 0.001 0.000 0.248 237 G C -0.083 174.841 174.900 0.040 0.000 0.979 237 G CA -0.313 44.835 45.100 0.079 0.000 0.650 237 G HN 0.233 nan 8.290 nan 0.000 0.529 238 R N 0.788 121.284 120.500 -0.007 0.000 2.441 238 R HA 0.427 4.767 4.340 0.001 0.000 0.284 238 R C -2.437 173.791 176.300 -0.121 0.000 1.070 238 R CA -1.760 54.281 56.100 -0.098 0.000 1.047 238 R CB 0.558 30.803 30.300 -0.092 0.000 1.016 238 R HN 0.077 nan 8.270 nan 0.000 0.477 239 P HA -0.080 nan 4.420 nan 0.000 0.264 239 P C -0.700 176.654 177.300 0.089 0.000 1.183 239 P CA 0.089 63.029 63.100 -0.267 0.000 0.763 239 P CB 0.633 32.005 31.700 -0.546 0.000 0.807 240 V N 0.699 120.771 119.914 0.264 0.000 3.102 240 V HA 0.707 4.828 4.120 0.001 0.000 0.312 240 V C -0.589 175.685 176.094 0.301 0.000 1.135 240 V CA -1.027 61.432 62.300 0.264 0.000 1.022 240 V CB 2.382 34.339 31.823 0.222 0.000 1.056 240 V HN 0.303 nan 8.190 nan 0.000 0.436 241 M N 1.929 121.620 119.600 0.151 0.000 2.530 241 M HA 0.645 5.125 4.480 0.001 0.000 0.307 241 M C -0.717 175.593 176.300 0.016 0.000 1.161 241 M CA -0.609 54.698 55.300 0.011 0.000 0.903 241 M CB 3.039 35.571 32.600 -0.114 0.000 1.711 241 M HN 0.703 nan 8.290 nan 0.000 0.451 242 R N 2.190 122.705 120.500 0.024 0.000 2.639 242 R HA 0.318 4.659 4.340 0.001 0.000 0.273 242 R C -1.934 174.484 176.300 0.196 0.000 1.732 242 R CA -0.382 55.722 56.100 0.006 0.000 1.586 242 R CB 1.289 31.454 30.300 -0.224 0.000 1.263 242 R HN 0.587 nan 8.270 nan 0.000 0.615 243 Y N 1.853 122.200 120.300 0.077 0.000 2.442 243 Y HA 0.639 5.190 4.550 0.001 0.000 0.344 243 Y C -1.402 174.597 175.900 0.166 0.000 0.976 243 Y CA -1.177 57.025 58.100 0.170 0.000 1.040 243 Y CB 1.527 39.970 38.460 -0.029 0.000 1.228 243 Y HN 0.397 nan 8.280 nan 0.000 0.451 244 I N 6.089 126.278 120.570 -0.635 0.000 2.680 244 I HA 0.217 4.387 4.170 0.001 0.000 0.291 244 I C -0.400 175.201 176.117 -0.860 0.000 1.244 244 I CA -0.579 60.291 61.300 -0.716 0.000 1.042 244 I CB 1.671 39.507 38.000 -0.274 0.000 1.277 244 I HN 0.872 nan 8.210 nan 0.000 0.423 245 D N 4.264 124.174 120.400 -0.818 0.000 2.178 245 D HA -0.233 4.407 4.640 0.001 0.000 0.201 245 D C 1.173 177.247 176.300 -0.376 0.000 0.980 245 D CA 1.323 55.043 54.000 -0.467 0.000 0.842 245 D CB 0.057 40.727 40.800 -0.218 0.000 0.948 245 D HN 0.692 nan 8.370 nan 0.000 0.472 246 Q N -1.392 118.096 119.800 -0.521 0.000 2.187 246 Q HA 0.032 4.372 4.340 0.001 0.000 0.199 246 Q C 0.928 176.697 176.000 -0.385 0.000 0.957 246 Q CA 0.809 56.282 55.803 -0.550 0.000 0.857 246 Q CB 0.014 28.226 28.738 -0.876 0.000 0.929 246 Q HN 0.331 nan 8.270 nan 0.000 0.453 247 F N -1.251 118.617 119.950 -0.136 0.000 2.720 247 F HA 0.190 4.717 4.527 0.001 0.000 0.301 247 F C 0.683 176.330 175.800 -0.255 0.000 1.103 247 F CA -0.726 57.217 58.000 -0.095 0.000 1.291 247 F CB -0.006 39.065 39.000 0.119 0.000 1.086 247 F HN -0.190 nan 8.300 nan 0.000 0.592 248 V N 2.563 122.270 119.914 -0.345 0.000 2.637 248 V HA 0.219 4.339 4.120 0.001 0.000 0.296 248 V C -0.223 175.623 176.094 -0.414 0.000 1.046 248 V CA 0.072 61.892 62.300 -0.800 0.000 1.066 248 V CB 1.030 32.391 31.823 -0.770 0.000 0.968 248 V HN 0.157 nan 8.190 nan 0.000 0.483 249 Q N 7.093 126.647 119.800 -0.409 0.000 3.064 249 Q HA 0.353 4.694 4.340 0.001 0.000 0.258 249 Q C -2.516 173.403 176.000 -0.134 0.000 0.972 249 Q CA -1.804 53.875 55.803 -0.208 0.000 0.761 249 Q CB 1.030 29.662 28.738 -0.177 0.000 1.281 249 Q HN 0.625 nan 8.270 nan 0.000 0.455 250 P HA -0.114 nan 4.420 nan 0.000 0.261 250 P C 0.538 177.849 177.300 0.018 0.000 1.173 250 P CA 0.444 63.540 63.100 -0.007 0.000 0.760 250 P CB 0.726 32.437 31.700 0.018 0.000 0.783 251 K N 2.110 122.539 120.400 0.049 0.000 2.361 251 K HA 0.015 4.336 4.320 0.001 0.000 0.196 251 K C 0.070 176.715 176.600 0.074 0.000 1.039 251 K CA 0.394 56.719 56.287 0.064 0.000 1.001 251 K CB 0.022 32.575 32.500 0.088 0.000 0.795 251 K HN 0.475 nan 8.250 nan 0.000 0.495 252 D N -1.751 118.702 120.400 0.088 0.000 2.692 252 D HA 0.016 4.656 4.640 0.001 0.000 0.303 252 D C 0.110 176.511 176.300 0.168 0.000 1.278 252 D CA -0.910 53.165 54.000 0.125 0.000 0.852 252 D CB -0.182 40.689 40.800 0.119 0.000 1.375 252 D HN -0.144 nan 8.370 nan 0.000 0.453 253 F N 0.350 120.328 119.950 0.045 0.000 2.202 253 F HA -0.046 4.481 4.527 0.001 0.000 0.301 253 F C 1.995 177.840 175.800 0.075 0.000 1.082 253 F CA 1.981 60.013 58.000 0.053 0.000 1.313 253 F CB 0.111 39.136 39.000 0.043 0.000 1.024 253 F HN 0.578 nan 8.300 nan 0.000 0.495 254 E N 0.100 120.377 120.200 0.129 0.000 2.031 254 E HA -0.229 4.121 4.350 0.001 0.000 0.193 254 E C 2.131 178.764 176.600 0.054 0.000 0.994 254 E CA 1.651 58.087 56.400 0.060 0.000 0.800 254 E CB -0.172 29.583 29.700 0.092 0.000 0.752 254 E HN 0.550 nan 8.360 nan 0.000 0.447 255 E N -0.438 119.812 120.200 0.082 0.000 2.110 255 E HA -0.138 4.212 4.350 0.001 0.000 0.193 255 E C 2.043 178.726 176.600 0.139 0.000 0.988 255 E CA 0.758 57.239 56.400 0.135 0.000 0.804 255 E CB -0.199 29.567 29.700 0.111 0.000 0.745 255 E HN 0.375 nan 8.360 nan 0.000 0.458 256 G N 1.228 110.055 108.800 0.045 0.000 2.433 256 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 256 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 256 G C 1.772 176.641 174.900 -0.051 0.000 1.186 256 G CA 0.889 45.987 45.100 -0.004 0.000 0.779 256 G HN 0.125 nan 8.290 nan 0.000 0.543 257 V N -0.428 119.381 119.914 -0.174 0.000 2.343 257 V HA -0.162 3.958 4.120 0.001 0.000 0.247 257 V C 2.266 178.354 176.094 -0.009 0.000 1.051 257 V CA 1.911 64.102 62.300 -0.181 0.000 1.036 257 V CB -0.612 30.984 31.823 -0.379 0.000 0.654 257 V HN 0.617 nan 8.190 nan 0.000 0.451 258 W N 0.439 121.675 121.300 -0.106 0.000 2.358 258 W HA -0.173 4.488 4.660 0.001 0.000 0.303 258 W C 2.179 178.700 176.519 0.003 0.000 1.208 258 W CA 1.698 59.015 57.345 -0.046 0.000 1.274 258 W CB -0.299 29.097 29.460 -0.107 0.000 1.138 258 W HN 0.149 nan 8.180 nan 0.000 0.515 259 L N 0.635 121.882 121.223 0.040 0.000 2.083 259 L HA -0.252 4.088 4.340 0.001 0.000 0.209 259 L C 2.884 179.654 176.870 -0.167 0.000 1.083 259 L CA 1.771 56.541 54.840 -0.116 0.000 0.752 259 L CB -1.216 40.883 42.059 0.068 0.000 0.899 259 L HN 0.118 nan 8.230 nan 0.000 0.433 260 S N -0.655 114.985 115.700 -0.099 0.000 2.382 260 S HA -0.200 4.271 4.470 0.001 0.000 0.228 260 S C 1.709 176.232 174.600 -0.129 0.000 1.027 260 S CA 1.153 59.299 58.200 -0.090 0.000 0.991 260 S CB -0.304 62.860 63.200 -0.060 0.000 0.823 260 S HN 0.480 nan 8.310 nan 0.000 0.469 261 E N 0.897 121.007 120.200 -0.151 0.000 2.072 261 E HA -0.029 4.321 4.350 0.001 0.000 0.191 261 E C 2.060 178.471 176.600 -0.314 0.000 0.985 261 E CA 1.096 57.417 56.400 -0.132 0.000 0.801 261 E CB -0.328 29.365 29.700 -0.011 0.000 0.750 261 E HN 0.483 nan 8.360 nan 0.000 0.452 262 L N 0.843 121.682 121.223 -0.641 0.000 2.017 262 L HA -0.198 4.143 4.340 0.001 0.000 0.208 262 L C 2.377 178.880 176.870 -0.611 0.000 1.073 262 L CA 1.941 56.158 54.840 -1.039 0.000 0.745 262 L CB -0.690 40.655 42.059 -1.191 0.000 0.894 262 L HN 0.004 nan 8.230 nan 0.000 0.432 263 S N -0.633 114.824 115.700 -0.404 0.000 2.365 263 S HA -0.246 4.225 4.470 0.001 0.000 0.225 263 S C 1.765 176.273 174.600 -0.153 0.000 1.039 263 S CA 1.816 59.890 58.200 -0.210 0.000 1.033 263 S CB -0.573 62.593 63.200 -0.056 0.000 0.887 263 S HN 0.648 nan 8.310 nan 0.000 0.447 264 D N 1.219 121.541 120.400 -0.129 0.000 2.144 264 D HA 0.016 4.656 4.640 0.001 0.000 0.199 264 D C 2.214 178.493 176.300 -0.034 0.000 0.984 264 D CA 1.275 55.236 54.000 -0.066 0.000 0.834 264 D CB -0.685 40.085 40.800 -0.050 0.000 0.955 264 D HN 0.514 nan 8.370 nan 0.000 0.465 265 A N 0.450 123.227 122.820 -0.072 0.000 1.969 265 A HA -0.110 4.210 4.320 0.001 0.000 0.218 265 A C 2.330 180.127 177.584 0.354 0.000 1.169 265 A CA 0.793 52.889 52.037 0.098 0.000 0.635 265 A CB -0.556 18.428 19.000 -0.025 0.000 0.810 265 A HN 0.186 nan 8.150 nan 0.000 0.445 266 I N -0.607 119.956 120.570 -0.013 0.000 2.193 266 I HA -0.156 4.014 4.170 0.001 0.000 0.240 266 I C 2.351 178.396 176.117 -0.119 0.000 1.084 266 I CA 1.089 62.208 61.300 -0.302 0.000 1.365 266 I CB -0.313 37.367 38.000 -0.534 0.000 1.064 266 I HN 0.217 nan 8.210 nan 0.000 0.410 267 E N 0.452 120.613 120.200 -0.065 0.000 2.150 267 E HA -0.166 4.185 4.350 0.001 0.000 0.193 267 E C 1.989 178.602 176.600 0.022 0.000 0.985 267 E CA 1.791 58.177 56.400 -0.024 0.000 0.814 267 E CB -0.405 29.284 29.700 -0.019 0.000 0.752 267 E HN 0.545 nan 8.360 nan 0.000 0.466 268 T N -1.953 112.640 114.554 0.065 0.000 3.163 268 T HA 0.150 4.500 4.350 0.001 0.000 0.252 268 T C 0.845 175.631 174.700 0.142 0.000 1.056 268 T CA -0.194 61.962 62.100 0.093 0.000 0.947 268 T CB 0.172 69.098 68.868 0.096 0.000 1.016 268 T HN -0.132 nan 8.240 nan 0.000 0.554 269 S N 0.894 116.690 115.700 0.160 0.000 2.549 269 S HA 0.191 4.662 4.470 0.001 0.000 0.283 269 S C 1.126 175.799 174.600 0.121 0.000 1.320 269 S CA -0.505 57.816 58.200 0.202 0.000 1.058 269 S CB 0.605 63.945 63.200 0.233 0.000 0.882 269 S HN 0.518 nan 8.310 nan 0.000 0.498 270 K N 3.255 123.715 120.400 0.100 0.000 2.432 270 K HA 0.071 4.392 4.320 0.001 0.000 0.196 270 K C 1.760 178.401 176.600 0.069 0.000 1.038 270 K CA 0.696 57.023 56.287 0.067 0.000 0.986 270 K CB -0.059 32.465 32.500 0.041 0.000 0.782 270 K HN 0.714 nan 8.250 nan 0.000 0.485 271 G N 0.967 109.823 108.800 0.094 0.000 2.985 271 G HA2 0.058 4.018 3.960 0.001 0.000 0.209 271 G HA3 0.058 4.018 3.960 0.001 0.000 0.209 271 G C 0.450 175.410 174.900 0.100 0.000 1.165 271 G CA -0.322 44.834 45.100 0.094 0.000 0.776 271 G HN 0.084 nan 8.290 nan 0.000 0.541 272 I N 1.672 122.296 120.570 0.089 0.000 2.683 272 I HA 0.074 4.245 4.170 0.001 0.000 0.286 272 I C 0.187 176.366 176.117 0.104 0.000 1.175 272 I CA 0.074 61.429 61.300 0.091 0.000 1.429 272 I CB 0.962 38.998 38.000 0.060 0.000 1.371 272 I HN -0.096 nan 8.210 nan 0.000 0.569 273 L N 5.570 126.877 121.223 0.141 0.000 2.325 273 L HA 0.402 4.742 4.340 0.001 0.000 0.279 273 L C 0.227 177.149 176.870 0.086 0.000 1.054 273 L CA -0.292 54.623 54.840 0.126 0.000 0.804 273 L CB 1.450 43.617 42.059 0.180 0.000 1.200 273 L HN 0.529 nan 8.230 nan 0.000 0.436 274 S N 2.073 117.808 115.700 0.059 0.000 2.566 274 S HA 0.599 5.069 4.470 0.001 0.000 0.324 274 S C -0.789 173.827 174.600 0.026 0.000 1.081 274 S CA -0.499 57.725 58.200 0.040 0.000 1.105 274 S CB 0.943 64.164 63.200 0.034 0.000 0.981 274 S HN 0.312 nan 8.310 nan 0.000 0.464 275 V N 7.950 127.873 119.914 0.014 0.000 2.407 275 V HA 0.458 4.578 4.120 0.001 0.000 0.291 275 V C -2.430 173.656 176.094 -0.012 0.000 1.018 275 V CA -2.020 60.276 62.300 -0.007 0.000 0.842 275 V CB 1.610 33.414 31.823 -0.031 0.000 0.996 275 V HN 0.674 nan 8.190 nan 0.000 0.426 276 P HA 0.227 nan 4.420 nan 0.000 0.276 276 P C -0.680 176.600 177.300 -0.033 0.000 1.230 276 P CA -0.068 63.020 63.100 -0.020 0.000 0.776 276 P CB 0.876 32.565 31.700 -0.019 0.000 0.888 277 V N 6.073 125.966 119.914 -0.035 0.000 2.266 277 V HA 0.277 4.397 4.120 0.001 0.000 0.271 277 V C -2.124 173.946 176.094 -0.039 0.000 1.032 277 V CA -1.944 60.332 62.300 -0.041 0.000 0.806 277 V CB 0.986 32.788 31.823 -0.035 0.000 1.052 277 V HN 0.492 nan 8.190 nan 0.000 0.449 278 P HA 0.163 nan 4.420 nan 0.000 0.272 278 P C 0.033 177.316 177.300 -0.029 0.000 1.230 278 P CA -0.156 62.923 63.100 -0.035 0.000 0.788 278 P CB 0.635 32.316 31.700 -0.032 0.000 0.949 279 V N 1.674 121.571 119.914 -0.030 0.000 2.617 279 V HA 0.223 4.343 4.120 0.001 0.000 0.304 279 V C 1.710 177.800 176.094 -0.007 0.000 1.040 279 V CA 2.127 64.412 62.300 -0.025 0.000 1.149 279 V CB -0.558 31.247 31.823 -0.030 0.000 0.914 279 V HN 1.053 nan 8.190 nan 0.000 0.487 280 G N 3.969 112.774 108.800 0.009 0.000 2.213 280 G HA2 -0.195 3.765 3.960 0.001 0.000 0.236 280 G HA3 -0.195 3.765 3.960 0.001 0.000 0.236 280 G C 0.183 175.131 174.900 0.078 0.000 0.991 280 G CA 0.081 45.206 45.100 0.041 0.000 0.629 280 G HN 0.594 nan 8.290 nan 0.000 0.517 281 K N -0.083 120.345 120.400 0.047 0.000 2.156 281 K HA 0.713 5.033 4.320 0.001 0.000 0.250 281 K C -0.526 176.141 176.600 0.112 0.000 0.955 281 K CA -0.549 55.747 56.287 0.014 0.000 0.855 281 K CB 1.579 34.040 32.500 -0.065 0.000 1.101 281 K HN 0.493 nan 8.250 nan 0.000 0.434 282 F N -0.852 119.049 119.950 -0.082 0.000 2.578 282 F HA 0.473 5.001 4.527 0.001 0.000 0.311 282 F C -1.098 174.633 175.800 -0.115 0.000 1.094 282 F CA -1.379 56.565 58.000 -0.094 0.000 0.923 282 F CB 0.772 39.720 39.000 -0.087 0.000 1.230 282 F HN 0.187 nan 8.300 nan 0.000 0.450 283 L N 3.959 125.198 121.223 0.026 0.000 2.349 283 L HA 0.467 4.807 4.340 0.001 0.000 0.275 283 L C -0.870 175.999 176.870 -0.001 0.000 1.115 283 L CA -0.822 53.964 54.840 -0.090 0.000 0.820 283 L CB 1.502 43.486 42.059 -0.125 0.000 1.135 283 L HN 0.694 nan 8.230 nan 0.000 0.445 284 L N 6.598 127.763 121.223 -0.098 0.000 2.406 284 L HA 0.598 4.939 4.340 0.001 0.000 0.270 284 L C -0.611 176.170 176.870 -0.148 0.000 0.982 284 L CA -0.241 54.574 54.840 -0.042 0.000 0.843 284 L CB 1.360 43.430 42.059 0.018 0.000 1.225 284 L HN 0.450 nan 8.230 nan 0.000 0.412 285 I N 0.806 121.287 120.570 -0.148 0.000 2.689 285 I HA 0.576 4.746 4.170 0.001 0.000 0.299 285 I C -0.576 175.488 176.117 -0.087 0.000 1.059 285 I CA -0.857 60.294 61.300 -0.249 0.000 1.055 285 I CB 2.043 39.768 38.000 -0.458 0.000 1.243 285 I HN 0.538 nan 8.210 nan 0.000 0.425 286 N N 3.739 122.397 118.700 -0.071 0.000 2.406 286 N HA -0.011 4.730 4.740 0.001 0.000 0.265 286 N C 0.322 175.731 175.510 -0.167 0.000 1.203 286 N CA 0.456 53.450 53.050 -0.093 0.000 0.945 286 N CB 0.278 38.572 38.487 -0.321 0.000 1.165 286 N HN 0.811 nan 8.380 nan 0.000 0.485 287 N N 3.845 122.470 118.700 -0.125 0.000 2.571 287 N HA -0.017 4.723 4.740 0.001 0.000 0.189 287 N C 1.110 176.581 175.510 -0.065 0.000 1.154 287 N CA 0.367 53.374 53.050 -0.072 0.000 0.907 287 N CB 0.164 38.593 38.487 -0.097 0.000 0.977 287 N HN 0.512 nan 8.380 nan 0.000 0.449 288 L N -0.462 120.692 121.223 -0.115 0.000 2.202 288 L HA 0.089 4.430 4.340 0.001 0.000 0.205 288 L C 0.848 177.759 176.870 0.069 0.000 1.083 288 L CA 1.128 55.964 54.840 -0.007 0.000 0.790 288 L CB -0.898 41.211 42.059 0.084 0.000 0.942 288 L HN 0.333 nan 8.230 nan 0.000 0.452 289 F N -4.651 115.299 119.950 0.000 0.000 2.729 289 F HA 0.339 4.866 4.527 0.001 0.000 0.315 289 F C -0.194 175.357 175.800 -0.415 0.000 1.102 289 F CA -1.503 56.379 58.000 -0.196 0.000 1.204 289 F CB -0.672 38.148 39.000 -0.300 0.000 1.052 289 F HN -0.221 nan 8.300 nan 0.000 0.551 290 W N 1.873 123.041 121.300 -0.220 0.000 2.632 290 W HA 0.673 5.334 4.660 0.001 0.000 0.328 290 W C -1.075 175.403 176.519 -0.069 0.000 1.044 290 W CA -0.879 56.400 57.345 -0.111 0.000 1.225 290 W CB 1.709 31.102 29.460 -0.111 0.000 1.396 290 W HN -0.255 nan 8.180 nan 0.000 0.499 291 L N 4.483 125.819 121.223 0.189 0.000 2.344 291 L HA 0.475 4.815 4.340 0.001 0.000 0.272 291 L C 0.458 177.389 176.870 0.102 0.000 1.035 291 L CA -0.739 54.135 54.840 0.055 0.000 0.807 291 L CB 0.755 42.771 42.059 -0.073 0.000 1.237 291 L HN 0.431 nan 8.230 nan 0.000 0.442 292 H N -0.251 118.703 119.070 -0.193 0.000 2.894 292 H HA 0.948 5.505 4.556 0.001 0.000 0.368 292 H C -0.666 174.503 175.328 -0.265 0.000 1.181 292 H CA -0.808 55.130 56.048 -0.183 0.000 1.146 292 H CB 1.860 31.515 29.762 -0.178 0.000 1.839 292 H HN 0.650 nan 8.280 nan 0.000 0.557 293 G N -0.079 108.699 108.800 -0.037 0.000 2.561 293 G HA2 0.431 4.391 3.960 0.001 0.000 0.310 293 G HA3 0.431 4.391 3.960 0.001 0.000 0.310 293 G C -1.657 173.305 174.900 0.103 0.000 1.292 293 G CA -1.065 44.055 45.100 0.033 0.000 0.811 293 G HN 0.710 nan 8.290 nan 0.000 0.482 294 R N 0.242 120.799 120.500 0.095 0.000 2.604 294 R HA 0.396 4.737 4.340 0.001 0.000 0.281 294 R C -1.760 174.584 176.300 0.073 0.000 1.020 294 R CA -0.599 55.560 56.100 0.098 0.000 0.899 294 R CB 2.355 32.735 30.300 0.133 0.000 1.205 294 R HN 0.577 nan 8.270 nan 0.000 0.450 295 D N 1.843 122.286 120.400 0.072 0.000 2.358 295 D HA 0.103 4.744 4.640 0.001 0.000 0.244 295 D C -0.070 176.270 176.300 0.067 0.000 1.163 295 D CA -0.180 53.846 54.000 0.043 0.000 0.945 295 D CB 0.910 41.734 40.800 0.040 0.000 1.152 295 D HN 0.469 nan 8.370 nan 0.000 0.451 296 R N 0.167 120.649 120.500 -0.030 0.000 2.774 296 R HA 0.414 4.755 4.340 0.001 0.000 0.269 296 R C -0.254 176.077 176.300 0.051 0.000 1.068 296 R CA -0.249 55.788 56.100 -0.105 0.000 1.180 296 R CB 0.146 30.252 30.300 -0.322 0.000 1.077 296 R HN 0.368 nan 8.270 nan 0.000 0.513 297 F N -2.919 117.006 119.950 -0.041 0.000 2.643 297 F HA 0.450 4.977 4.527 0.000 0.000 0.314 297 F C -1.161 174.649 175.800 0.017 0.000 1.096 297 F CA -1.401 56.594 58.000 -0.009 0.000 0.953 297 F CB 1.388 40.389 39.000 0.002 0.000 1.345 297 F HN 0.373 nan 8.300 nan 0.000 0.468 298 T N 3.751 118.457 114.554 0.253 0.000 2.761 298 T HA 0.360 4.710 4.350 0.001 0.000 0.296 298 T C -2.539 172.325 174.700 0.273 0.000 0.934 298 T CA -0.911 61.289 62.100 0.165 0.000 1.091 298 T CB 0.523 69.484 68.868 0.156 0.000 0.896 298 T HN 0.374 nan 8.240 nan 0.000 0.515 299 P HA 0.143 nan 4.420 nan 0.000 0.271 299 P C -0.694 176.736 177.300 0.216 0.000 1.216 299 P CA -0.119 63.099 63.100 0.196 0.000 0.776 299 P CB 0.567 32.312 31.700 0.074 0.000 0.881 300 H N 3.566 122.703 119.070 0.112 0.000 2.954 300 H HA 0.225 4.781 4.556 0.001 0.000 0.361 300 H C -2.181 173.183 175.328 0.061 0.000 1.122 300 H CA -1.906 54.185 56.048 0.072 0.000 1.217 300 H CB 2.314 32.116 29.762 0.067 0.000 1.776 300 H HN 0.049 nan 8.280 nan 0.000 0.533 301 P HA -0.108 nan 4.420 nan 0.000 0.217 301 P C 0.304 177.697 177.300 0.156 0.000 1.148 301 P CA 1.305 64.404 63.100 -0.002 0.000 0.828 301 P CB 0.429 32.056 31.700 -0.122 0.000 0.783 302 D N -1.037 119.615 120.400 0.419 0.000 2.463 302 D HA 0.115 4.755 4.640 0.001 0.000 0.224 302 D C 0.570 176.960 176.300 0.150 0.000 1.174 302 D CA -0.344 53.812 54.000 0.259 0.000 0.829 302 D CB 0.048 40.992 40.800 0.240 0.000 0.993 302 D HN 0.176 nan 8.370 nan 0.000 0.497 303 L N 1.353 122.684 121.223 0.181 0.000 2.499 303 L HA 0.103 4.444 4.340 0.001 0.000 0.273 303 L C 0.090 176.973 176.870 0.023 0.000 1.195 303 L CA 0.412 55.292 54.840 0.067 0.000 0.882 303 L CB 0.404 42.538 42.059 0.125 0.000 1.133 303 L HN -0.161 nan 8.230 nan 0.000 0.483 304 R N 5.358 125.840 120.500 -0.031 0.000 2.512 304 R HA 0.404 4.745 4.340 0.001 0.000 0.291 304 R C -1.388 174.862 176.300 -0.084 0.000 1.097 304 R CA -0.773 55.303 56.100 -0.040 0.000 0.940 304 R CB 1.050 31.334 30.300 -0.026 0.000 1.198 304 R HN 0.761 nan 8.270 nan 0.000 0.429 305 R N 2.981 123.418 120.500 -0.105 0.000 2.480 305 R HA 0.308 4.648 4.340 0.001 0.000 0.306 305 R C -1.351 174.876 176.300 -0.123 0.000 0.958 305 R CA -0.493 55.524 56.100 -0.138 0.000 0.861 305 R CB 1.869 32.042 30.300 -0.211 0.000 1.171 305 R HN 0.654 nan 8.270 nan 0.000 0.445 306 E N 5.321 125.435 120.200 -0.143 0.000 2.210 306 E HA 0.390 4.741 4.350 0.001 0.000 0.266 306 E C -1.240 175.194 176.600 -0.276 0.000 0.883 306 E CA -0.663 55.622 56.400 -0.192 0.000 0.761 306 E CB 1.316 30.932 29.700 -0.139 0.000 1.156 306 E HN 0.498 nan 8.360 nan 0.000 0.412 307 L N 3.216 124.130 121.223 -0.516 0.000 2.301 307 L HA 0.643 4.984 4.340 0.001 0.000 0.264 307 L C -0.371 176.073 176.870 -0.709 0.000 1.016 307 L CA -1.122 53.343 54.840 -0.625 0.000 0.821 307 L CB 2.090 43.649 42.059 -0.834 0.000 1.346 307 L HN 0.523 nan 8.230 nan 0.000 0.429 308 M N 2.477 121.831 119.600 -0.411 0.000 2.386 308 M HA 0.484 4.964 4.480 0.001 0.000 0.293 308 M C -1.592 174.662 176.300 -0.075 0.000 1.120 308 M CA -0.429 54.743 55.300 -0.213 0.000 0.909 308 M CB 2.555 35.058 32.600 -0.162 0.000 1.661 308 M HN 0.791 nan 8.290 nan 0.000 0.452 309 R N 3.059 123.604 120.500 0.076 0.000 2.807 309 R HA 0.794 5.135 4.340 0.001 0.000 0.276 309 R C -1.478 174.861 176.300 0.065 0.000 0.979 309 R CA -0.854 55.303 56.100 0.095 0.000 0.928 309 R CB 2.244 32.663 30.300 0.198 0.000 1.191 309 R HN 0.723 nan 8.270 nan 0.000 0.471 310 Q N 1.325 121.152 119.800 0.044 0.000 2.389 310 Q HA 0.512 4.852 4.340 0.001 0.000 0.277 310 Q C -1.320 174.692 176.000 0.021 0.000 1.082 310 Q CA -1.202 54.639 55.803 0.063 0.000 0.810 310 Q CB 3.032 31.845 28.738 0.124 0.000 1.374 310 Q HN 0.467 nan 8.270 nan 0.000 0.422 311 R N -0.187 120.261 120.500 -0.087 0.000 2.673 311 R HA 0.858 5.198 4.340 0.001 0.000 0.281 311 R C -0.770 175.213 176.300 -0.529 0.000 0.991 311 R CA -0.383 55.529 56.100 -0.313 0.000 0.896 311 R CB 2.267 32.447 30.300 -0.199 0.000 1.201 311 R HN 0.790 nan 8.270 nan 0.000 0.457 312 G N 0.534 108.646 108.800 -1.146 0.000 2.619 312 G HA2 0.421 4.382 3.960 0.001 0.000 0.305 312 G HA3 0.421 4.382 3.960 0.001 0.000 0.305 312 G C -1.892 172.521 174.900 -0.812 0.000 1.330 312 G CA -0.662 43.852 45.100 -0.977 0.000 0.789 312 G HN 0.434 nan 8.290 nan 0.000 0.487 313 Y N -1.158 118.955 120.300 -0.311 0.000 2.509 313 Y HA 0.830 5.380 4.550 0.001 0.000 0.341 313 Y C -0.901 175.095 175.900 0.160 0.000 1.038 313 Y CA -2.207 55.803 58.100 -0.150 0.000 1.089 313 Y CB 1.133 39.559 38.460 -0.055 0.000 1.241 313 Y HN 0.303 nan 8.280 nan 0.000 0.468 314 F N 1.672 121.856 119.950 0.390 0.000 2.429 314 F HA 0.612 5.139 4.527 0.001 0.000 0.348 314 F C 0.272 176.331 175.800 0.432 0.000 1.109 314 F CA -0.971 57.268 58.000 0.399 0.000 1.232 314 F CB 1.014 40.289 39.000 0.458 0.000 1.157 314 F HN 0.770 nan 8.300 nan 0.000 0.564 315 A N 4.210 127.375 122.820 0.574 0.000 2.497 315 A HA 0.678 4.998 4.320 0.001 0.000 0.280 315 A C -1.893 175.855 177.584 0.274 0.000 1.065 315 A CA -0.618 51.607 52.037 0.313 0.000 0.781 315 A CB 0.404 19.618 19.000 0.356 0.000 1.289 315 A HN 0.761 nan 8.150 nan 0.000 0.415 316 Y N -0.714 119.662 120.300 0.126 0.000 2.609 316 Y HA 0.822 5.372 4.550 0.001 0.000 0.336 316 Y C -0.130 175.805 175.900 0.058 0.000 1.129 316 Y CA -1.046 57.095 58.100 0.069 0.000 1.040 316 Y CB 0.938 39.409 38.460 0.018 0.000 1.310 316 Y HN 1.035 nan 8.280 nan 0.000 0.460 317 A N 1.684 124.617 122.820 0.187 0.000 2.331 317 A HA 0.758 5.079 4.320 0.001 0.000 0.283 317 A C -0.005 177.704 177.584 0.208 0.000 1.142 317 A CA 0.357 52.481 52.037 0.145 0.000 0.812 317 A CB -0.038 19.040 19.000 0.131 0.000 1.074 317 A HN 1.230 nan 8.150 nan 0.000 0.497 318 T N -0.754 113.910 114.554 0.184 0.000 2.843 318 T HA 0.463 4.813 4.350 0.001 0.000 0.302 318 T C -0.696 174.217 174.700 0.355 0.000 1.232 318 T CA -0.587 61.647 62.100 0.223 0.000 1.009 318 T CB 0.918 69.876 68.868 0.151 0.000 1.254 318 T HN 0.684 nan 8.240 nan 0.000 0.504 319 H N 2.768 121.957 119.070 0.198 0.000 3.015 319 H HA 0.457 5.013 4.556 0.001 0.000 0.268 319 H C 0.313 175.778 175.328 0.228 0.000 1.113 319 H CA 0.475 56.614 56.048 0.151 0.000 1.479 319 H CB -0.222 29.584 29.762 0.073 0.000 1.493 319 H HN 0.786 nan 8.280 nan 0.000 0.486 320 H N 2.538 121.481 119.070 -0.212 0.000 2.960 320 H HA 0.164 4.720 4.556 0.001 0.000 0.323 320 H C -1.313 173.896 175.328 -0.197 0.000 1.326 320 H CA -1.005 54.981 56.048 -0.103 0.000 1.124 320 H CB 0.050 29.831 29.762 0.032 0.000 1.853 320 H HN 0.397 nan 8.280 nan 0.000 0.536 321 Y N 1.072 121.286 120.300 -0.144 0.000 2.304 321 Y HA 0.262 4.813 4.550 0.001 0.000 0.327 321 Y C 1.020 176.781 175.900 -0.230 0.000 1.209 321 Y CA 0.448 58.439 58.100 -0.182 0.000 1.299 321 Y CB 1.088 39.505 38.460 -0.072 0.000 1.249 321 Y HN 0.662 nan 8.280 nan 0.000 0.519 322 Q N 0.216 119.961 119.800 -0.092 0.000 2.511 322 Q HA 0.660 5.001 4.340 0.001 0.000 0.289 322 Q C -1.499 174.478 176.000 -0.039 0.000 1.021 322 Q CA -1.093 54.660 55.803 -0.084 0.000 0.785 322 Q CB 2.231 30.872 28.738 -0.163 0.000 1.472 322 Q HN 0.638 nan 8.270 nan 0.000 0.411 323 T N -1.575 112.955 114.554 -0.040 0.000 2.950 323 T HA 0.561 4.912 4.350 0.001 0.000 0.288 323 T C -0.124 174.532 174.700 -0.074 0.000 1.035 323 T CA -0.160 61.860 62.100 -0.134 0.000 1.028 323 T CB 0.849 69.588 68.868 -0.215 0.000 1.109 323 T HN 0.789 nan 8.240 nan 0.000 0.514 324 H N -0.010 119.057 119.070 -0.004 0.000 1.452 324 H HA -0.144 4.413 4.556 0.001 0.000 0.090 324 H C -0.206 175.111 175.328 -0.018 0.000 1.904 324 H CA 0.576 56.619 56.048 -0.009 0.000 1.901 324 H CB -1.014 28.744 29.762 -0.008 0.000 2.257 324 H HN 0.982 nan 8.280 nan 0.000 0.961 325 Q N 0.000 119.887 119.800 0.145 0.000 2.315 325 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 325 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 325 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481