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 2e0o_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKESRAKKFQ RQHMDSDSSP SSSSTYcNQM MRRRNMTQGR cKPVNTFVHE DATA SEQUENCE PLLLVQLVcL QEKVTcKNGQ GNcYKSNSSM HITDcRLTNG SRYPNcAYRT DATA SEQUENCE SPKERHIIVA cEGSPYVPVH FDASV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.308 55.300 0.014 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 K N 1.542 121.952 120.400 0.016 0.000 2.401 1 K HA 0.137 4.457 4.320 0.000 0.000 0.278 1 K C -0.317 176.297 176.600 0.022 0.000 1.018 1 K CA 0.168 56.466 56.287 0.018 0.000 0.981 1 K CB 0.769 33.281 32.500 0.019 0.000 0.933 1 K HN 0.647 nan 8.250 nan 0.000 0.477 2 E N 2.426 122.640 120.200 0.023 0.000 2.493 2 E HA -0.051 4.299 4.350 0.000 0.000 0.255 2 E C -0.605 176.016 176.600 0.036 0.000 0.999 2 E CA -0.231 56.187 56.400 0.029 0.000 0.934 2 E CB 0.476 30.194 29.700 0.028 0.000 0.940 2 E HN 0.636 nan 8.360 nan 0.000 0.473 3 S N 3.915 119.639 115.700 0.040 0.000 2.593 3 S HA 0.111 4.581 4.470 0.000 0.000 0.269 3 S C 0.925 175.561 174.600 0.060 0.000 1.334 3 S CA -0.409 57.817 58.200 0.044 0.000 1.015 3 S CB 1.375 64.600 63.200 0.041 0.000 0.912 3 S HN 0.670 nan 8.310 nan 0.000 0.541 4 R N 1.085 121.621 120.500 0.061 0.000 2.120 4 R HA -0.053 4.287 4.340 0.000 0.000 0.234 4 R C 2.545 178.918 176.300 0.121 0.000 1.123 4 R CA 1.296 57.449 56.100 0.088 0.000 0.975 4 R CB -0.927 29.416 30.300 0.072 0.000 0.866 4 R HN 0.816 nan 8.270 nan 0.000 0.446 5 A N 1.395 124.265 122.820 0.084 0.000 1.858 5 A HA -0.202 4.118 4.320 0.000 0.000 0.216 5 A C 1.901 179.577 177.584 0.153 0.000 1.190 5 A CA 1.486 53.578 52.037 0.091 0.000 0.617 5 A CB -0.242 18.784 19.000 0.044 0.000 0.827 5 A HN 0.038 nan 8.150 nan 0.000 0.443 6 K N -0.008 120.458 120.400 0.110 0.000 2.057 6 K HA -0.099 4.222 4.320 0.000 0.000 0.207 6 K C 2.026 178.687 176.600 0.102 0.000 1.049 6 K CA 1.760 58.106 56.287 0.099 0.000 0.931 6 K CB -0.267 32.272 32.500 0.064 0.000 0.714 6 K HN 0.587 nan 8.250 nan 0.000 0.440 7 K N -0.422 120.040 120.400 0.104 0.000 2.103 7 K HA -0.162 4.158 4.320 0.000 0.000 0.207 7 K C 2.021 178.689 176.600 0.113 0.000 1.048 7 K CA 1.367 57.705 56.287 0.085 0.000 0.930 7 K CB -0.284 32.265 32.500 0.082 0.000 0.716 7 K HN 0.120 nan 8.250 nan 0.000 0.444 8 F N 1.877 121.878 119.950 0.085 0.000 2.134 8 F HA -0.199 4.328 4.527 0.000 0.000 0.299 8 F C 2.155 178.024 175.800 0.115 0.000 1.097 8 F CA 1.607 59.707 58.000 0.166 0.000 1.264 8 F CB -0.061 39.033 39.000 0.156 0.000 1.001 8 F HN 0.135 nan 8.300 nan 0.000 0.479 9 Q N -0.064 119.862 119.800 0.210 0.000 2.050 9 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 9 Q C 2.408 178.401 176.000 -0.012 0.000 0.980 9 Q CA 1.781 57.651 55.803 0.113 0.000 0.840 9 Q CB -0.376 28.453 28.738 0.151 0.000 0.898 9 Q HN 0.438 nan 8.270 nan 0.000 0.424 10 R N 0.794 121.285 120.500 -0.014 0.000 2.073 10 R HA -0.180 4.160 4.340 0.000 0.000 0.234 10 R C 2.036 178.265 176.300 -0.120 0.000 1.134 10 R CA 1.710 57.787 56.100 -0.038 0.000 0.952 10 R CB 0.052 30.335 30.300 -0.027 0.000 0.850 10 R HN 0.306 nan 8.270 nan 0.000 0.433 11 Q N -1.573 118.040 119.800 -0.312 0.000 2.187 11 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 11 Q C 1.048 176.427 176.000 -1.034 0.000 0.957 11 Q CA 0.860 56.264 55.803 -0.666 0.000 0.857 11 Q CB 0.419 28.611 28.738 -0.909 0.000 0.929 11 Q HN 0.586 nan 8.270 nan 0.000 0.453 12 H N -2.092 116.646 119.070 -0.553 0.000 3.170 12 H HA 0.254 4.810 4.556 0.000 0.000 0.264 12 H C 0.016 175.117 175.328 -0.379 0.000 1.113 12 H CA 0.023 55.634 56.048 -0.728 0.000 1.194 12 H CB 0.950 30.049 29.762 -1.105 0.000 1.553 12 H HN 0.091 nan 8.280 nan 0.000 0.538 13 M N 1.413 120.961 119.600 -0.086 0.000 2.205 13 M HA 0.228 4.708 4.480 0.000 0.000 0.344 13 M C -0.621 175.765 176.300 0.143 0.000 1.085 13 M CA -0.315 55.012 55.300 0.044 0.000 1.001 13 M CB 1.671 34.313 32.600 0.070 0.000 1.626 13 M HN -0.029 nan 8.290 nan 0.000 0.442 14 D N 1.098 121.584 120.400 0.143 0.000 2.586 14 D HA 0.328 4.968 4.640 0.000 0.000 0.254 14 D C 0.290 176.720 176.300 0.216 0.000 1.248 14 D CA 0.024 54.124 54.000 0.166 0.000 0.843 14 D CB 0.856 41.759 40.800 0.172 0.000 1.332 14 D HN 0.430 nan 8.370 nan 0.000 0.523 15 S N 0.972 116.754 115.700 0.138 0.000 2.348 15 S HA -0.154 4.316 4.470 0.000 0.000 0.221 15 S C 1.510 176.171 174.600 0.102 0.000 1.033 15 S CA 1.436 59.710 58.200 0.124 0.000 1.010 15 S CB -0.014 63.240 63.200 0.091 0.000 0.891 15 S HN 0.682 nan 8.310 nan 0.000 0.442 16 D N 1.360 121.801 120.400 0.069 0.000 2.264 16 D HA -0.018 4.622 4.640 0.000 0.000 0.208 16 D C 1.074 177.374 176.300 0.001 0.000 0.966 16 D CA 0.432 54.450 54.000 0.030 0.000 0.864 16 D CB -0.318 40.495 40.800 0.022 0.000 0.933 16 D HN 0.385 nan 8.370 nan 0.000 0.499 17 S N -0.005 115.699 115.700 0.007 0.000 2.646 17 S HA 0.408 4.878 4.470 0.000 0.000 0.276 17 S C 0.112 174.563 174.600 -0.249 0.000 1.222 17 S CA -0.193 57.962 58.200 -0.075 0.000 1.014 17 S CB 1.330 64.526 63.200 -0.007 0.000 0.991 17 S HN 0.243 nan 8.310 nan 0.000 0.533 18 S N 1.773 117.272 115.700 -0.336 0.000 2.640 18 S HA 0.347 4.817 4.470 0.000 0.000 0.163 18 S C -2.516 171.863 174.600 -0.369 0.000 0.936 18 S CA -0.634 57.277 58.200 -0.482 0.000 1.081 18 S CB 0.188 63.174 63.200 -0.357 0.000 1.720 18 S HN 0.642 nan 8.310 nan 0.000 0.488 19 P HA 0.246 nan 4.420 nan 0.000 0.220 19 P C 0.093 177.223 177.300 -0.284 0.000 1.154 19 P CA 0.244 63.199 63.100 -0.242 0.000 0.837 19 P CB -0.155 31.477 31.700 -0.113 0.000 0.815 20 S N 0.562 115.942 115.700 -0.532 0.000 2.810 20 S HA 0.123 4.593 4.470 0.000 0.000 0.329 20 S C 0.876 175.354 174.600 -0.204 0.000 1.231 20 S CA 0.788 58.709 58.200 -0.465 0.000 1.042 20 S CB -0.212 62.560 63.200 -0.712 0.000 0.756 20 S HN 0.446 nan 8.310 nan 0.000 0.504 21 S N 0.655 116.300 115.700 -0.091 0.000 2.997 21 S HA -0.119 4.351 4.470 0.000 0.000 0.191 21 S C 0.725 175.318 174.600 -0.012 0.000 1.226 21 S CA 0.440 58.616 58.200 -0.040 0.000 0.989 21 S CB -1.544 61.623 63.200 -0.056 0.000 1.119 21 S HN 0.615 nan 8.310 nan 0.000 0.687 22 S N 0.870 116.570 115.700 0.001 0.000 2.078 22 S HA 0.612 5.082 4.470 0.000 0.000 0.194 22 S C 1.327 175.963 174.600 0.059 0.000 1.346 22 S CA 0.459 58.681 58.200 0.036 0.000 1.309 22 S CB 0.445 63.688 63.200 0.072 0.000 0.721 22 S HN 1.068 nan 8.310 nan 0.000 0.396 23 S N -1.678 114.071 115.700 0.081 0.000 2.707 23 S HA -0.018 4.452 4.470 0.000 0.000 0.224 23 S C 1.493 176.149 174.600 0.093 0.000 0.931 23 S CA 0.868 59.122 58.200 0.090 0.000 1.243 23 S CB -1.012 62.224 63.200 0.060 0.000 0.949 23 S HN 0.422 nan 8.310 nan 0.000 0.384 24 T N 0.904 115.496 114.554 0.063 0.000 2.849 24 T HA -0.070 4.281 4.350 0.000 0.000 0.270 24 T C 1.302 176.014 174.700 0.020 0.000 1.066 24 T CA 1.887 64.008 62.100 0.035 0.000 1.130 24 T CB -0.680 68.198 68.868 0.017 0.000 0.864 24 T HN 0.546 nan 8.240 nan 0.000 0.481 25 Y N 1.010 121.287 120.300 -0.039 0.000 2.006 25 Y HA -0.270 4.280 4.550 0.000 0.000 0.266 25 Y C 2.815 178.660 175.900 -0.092 0.000 1.133 25 Y CA 1.911 59.962 58.100 -0.081 0.000 1.098 25 Y CB -0.987 37.418 38.460 -0.091 0.000 0.969 25 Y HN 0.278 nan 8.280 nan 0.000 0.482 26 c N 1.029 119.661 118.600 0.054 0.000 2.398 26 c HA -0.253 4.318 4.570 0.000 0.000 0.276 26 c C 2.509 176.527 174.090 -0.120 0.000 1.222 26 c CA 1.412 57.708 56.329 -0.056 0.000 1.746 26 c CB -1.553 41.025 42.510 0.113 0.000 2.039 26 c HN 0.677 nan 8.230 nan 0.000 0.470 27 N N 0.585 119.316 118.700 0.052 0.000 2.061 27 N HA -0.211 4.529 4.740 0.000 0.000 0.193 27 N C 1.714 177.200 175.510 -0.039 0.000 1.030 27 N CA 1.633 54.743 53.050 0.099 0.000 0.856 27 N CB -0.773 37.769 38.487 0.093 0.000 1.023 27 N HN 0.713 nan 8.380 nan 0.000 0.424 28 Q N -0.381 119.337 119.800 -0.136 0.000 2.020 28 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 28 Q C 1.788 177.632 176.000 -0.259 0.000 0.982 28 Q CA 1.313 57.004 55.803 -0.186 0.000 0.838 28 Q CB 0.025 28.631 28.738 -0.220 0.000 0.899 28 Q HN 0.130 nan 8.270 nan 0.000 0.423 29 M N -0.379 118.939 119.600 -0.471 0.000 2.117 29 M HA -0.118 4.362 4.480 0.000 0.000 0.262 29 M C 2.067 178.229 176.300 -0.229 0.000 1.065 29 M CA 1.356 56.325 55.300 -0.552 0.000 1.114 29 M CB -0.791 31.068 32.600 -1.236 0.000 1.361 29 M HN 0.374 nan 8.290 nan 0.000 0.408 30 M N -1.027 118.461 119.600 -0.187 0.000 2.117 30 M HA -0.175 4.305 4.480 0.000 0.000 0.262 30 M C 2.207 178.475 176.300 -0.052 0.000 1.065 30 M CA 1.503 56.726 55.300 -0.129 0.000 1.114 30 M CB -1.224 31.113 32.600 -0.439 0.000 1.361 30 M HN 0.299 nan 8.290 nan 0.000 0.408 31 R N 0.282 120.757 120.500 -0.042 0.000 2.062 31 R HA -0.090 4.251 4.340 0.000 0.000 0.231 31 R C 2.319 178.601 176.300 -0.029 0.000 1.136 31 R CA 1.303 57.399 56.100 -0.007 0.000 0.948 31 R CB -0.030 30.269 30.300 -0.001 0.000 0.845 31 R HN 0.285 nan 8.270 nan 0.000 0.430 32 R N -0.144 120.315 120.500 -0.069 0.000 2.120 32 R HA -0.026 4.314 4.340 0.000 0.000 0.234 32 R C 1.531 177.805 176.300 -0.044 0.000 1.123 32 R CA 0.882 56.943 56.100 -0.065 0.000 0.975 32 R CB -0.058 30.180 30.300 -0.104 0.000 0.866 32 R HN 0.127 nan 8.270 nan 0.000 0.446 33 R N 0.893 121.371 120.500 -0.037 0.000 2.391 33 R HA 0.083 4.423 4.340 0.000 0.000 0.249 33 R C -0.172 176.117 176.300 -0.018 0.000 0.957 33 R CA -0.154 55.939 56.100 -0.012 0.000 1.093 33 R CB -0.649 29.677 30.300 0.043 0.000 1.156 33 R HN 0.184 nan 8.270 nan 0.000 0.526 34 N N 0.018 118.712 118.700 -0.010 0.000 2.735 34 N HA -0.173 4.567 4.740 0.000 0.000 0.248 34 N C 0.067 175.577 175.510 0.001 0.000 1.083 34 N CA 0.780 53.831 53.050 0.002 0.000 0.703 34 N CB -1.042 37.444 38.487 -0.000 0.000 1.005 34 N HN 0.286 nan 8.380 nan 0.000 0.550 35 M N -1.128 118.472 119.600 -0.001 0.000 2.419 35 M HA 0.110 4.590 4.480 0.000 0.000 0.252 35 M C 0.772 177.114 176.300 0.070 0.000 1.143 35 M CA 0.539 55.838 55.300 -0.001 0.000 0.985 35 M CB 0.337 32.897 32.600 -0.067 0.000 1.489 35 M HN 0.303 nan 8.290 nan 0.000 0.484 36 T N -3.151 111.466 114.554 0.105 0.000 3.380 36 T HA 0.258 4.608 4.350 0.000 0.000 0.289 36 T C 0.185 175.026 174.700 0.234 0.000 1.012 36 T CA -0.496 61.724 62.100 0.201 0.000 0.944 36 T CB 0.197 69.197 68.868 0.220 0.000 1.172 36 T HN -0.004 nan 8.240 nan 0.000 0.502 37 Q N 1.302 121.175 119.800 0.120 0.000 2.389 37 Q HA 0.463 4.803 4.340 0.000 0.000 0.244 37 Q C 1.327 177.324 176.000 -0.005 0.000 1.056 37 Q CA 1.045 56.907 55.803 0.098 0.000 0.908 37 Q CB 0.701 29.464 28.738 0.042 0.000 1.273 37 Q HN 0.827 nan 8.270 nan 0.000 0.471 38 G N 3.493 112.233 108.800 -0.100 0.000 2.299 38 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 38 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 38 G C 0.199 174.537 174.900 -0.937 0.000 1.027 38 G CA 0.417 45.236 45.100 -0.468 0.000 0.619 38 G HN 0.598 nan 8.290 nan 0.000 0.513 39 R N -1.269 118.882 120.500 -0.582 0.000 2.728 39 R HA 0.555 4.896 4.340 0.000 0.000 0.274 39 R C -1.212 175.100 176.300 0.019 0.000 1.030 39 R CA -0.258 55.616 56.100 -0.376 0.000 0.876 39 R CB 0.270 30.445 30.300 -0.209 0.000 1.259 39 R HN 0.395 nan 8.270 nan 0.000 0.468 40 c N 1.798 120.470 118.600 0.120 0.000 2.281 40 c HA 0.305 4.875 4.570 0.000 0.000 0.336 40 c C 0.610 174.793 174.090 0.155 0.000 1.217 40 c CA -0.466 55.975 56.329 0.187 0.000 1.730 40 c CB -0.266 42.315 42.510 0.119 0.000 2.338 40 c HN 0.700 nan 8.230 nan 0.000 0.521 41 K N 4.887 125.398 120.400 0.185 0.000 2.436 41 K HA 0.053 4.373 4.320 0.000 0.000 0.282 41 K C -1.620 175.108 176.600 0.213 0.000 1.044 41 K CA -0.595 55.772 56.287 0.133 0.000 1.028 41 K CB 0.716 33.254 32.500 0.064 0.000 0.919 41 K HN 0.330 nan 8.250 nan 0.000 0.474 42 P HA -0.169 nan 4.420 nan 0.000 0.215 42 P C -0.311 177.112 177.300 0.205 0.000 1.157 42 P CA 0.803 63.990 63.100 0.146 0.000 0.863 42 P CB 0.099 31.847 31.700 0.079 0.000 0.787 43 V N -4.218 115.775 119.914 0.132 0.000 2.925 43 V HA 0.816 4.936 4.120 0.000 0.000 0.311 43 V C -1.193 174.904 176.094 0.005 0.000 1.104 43 V CA -1.093 61.264 62.300 0.095 0.000 0.954 43 V CB 2.111 33.981 31.823 0.078 0.000 1.022 43 V HN -0.039 nan 8.190 nan 0.000 0.427 44 N N 0.660 119.320 118.700 -0.066 0.000 2.815 44 N HA 0.622 5.362 4.740 0.000 0.000 0.253 44 N C -1.397 173.924 175.510 -0.316 0.000 1.202 44 N CA -0.123 52.788 53.050 -0.232 0.000 0.925 44 N CB 2.619 40.862 38.487 -0.406 0.000 1.622 44 N HN 0.964 nan 8.380 nan 0.000 0.497 45 T N 2.274 116.546 114.554 -0.471 0.000 2.824 45 T HA 0.570 4.920 4.350 0.000 0.000 0.282 45 T C -1.135 173.130 174.700 -0.724 0.000 0.993 45 T CA -0.183 61.578 62.100 -0.565 0.000 0.967 45 T CB 0.252 68.587 68.868 -0.889 0.000 0.960 45 T HN 0.255 nan 8.240 nan 0.000 0.441 46 F N 1.594 121.352 119.950 -0.321 0.000 2.450 46 F HA 0.643 5.170 4.527 0.000 0.000 0.332 46 F C 0.050 175.540 175.800 -0.518 0.000 1.093 46 F CA -0.957 56.837 58.000 -0.342 0.000 1.003 46 F CB 1.502 40.412 39.000 -0.151 0.000 1.151 46 F HN 0.162 nan 8.300 nan 0.000 0.474 47 V N 2.850 122.609 119.914 -0.259 0.000 2.459 47 V HA 0.286 4.406 4.120 0.000 0.000 0.295 47 V C -0.404 175.516 176.094 -0.291 0.000 1.029 47 V CA -0.840 61.308 62.300 -0.254 0.000 0.874 47 V CB 1.342 33.163 31.823 -0.004 0.000 0.985 47 V HN 0.649 nan 8.190 nan 0.000 0.438 48 H N 3.632 122.762 119.070 0.100 0.000 2.375 48 H HA 0.534 5.090 4.556 0.000 0.000 0.230 48 H C -0.429 174.949 175.328 0.084 0.000 1.511 48 H CA -0.311 55.775 56.048 0.063 0.000 1.215 48 H CB 0.419 30.180 29.762 -0.003 0.000 1.580 48 H HN 0.600 nan 8.280 nan 0.000 0.537 49 E N 1.099 121.389 120.200 0.150 0.000 2.367 49 E HA 0.339 4.689 4.350 0.000 0.000 0.273 49 E C -2.788 173.877 176.600 0.109 0.000 0.903 49 E CA -2.274 54.205 56.400 0.132 0.000 0.764 49 E CB 2.515 32.288 29.700 0.122 0.000 1.252 49 E HN 0.092 nan 8.360 nan 0.000 0.446 50 P HA -0.015 nan 4.420 nan 0.000 0.266 50 P C 1.003 178.356 177.300 0.088 0.000 1.195 50 P CA -0.205 62.943 63.100 0.078 0.000 0.768 50 P CB 0.531 32.268 31.700 0.061 0.000 0.838 51 L N 4.523 125.800 121.223 0.090 0.000 2.079 51 L HA -0.179 4.162 4.340 0.000 0.000 0.210 51 L C 1.832 178.751 176.870 0.082 0.000 1.081 51 L CA 1.884 56.789 54.840 0.107 0.000 0.752 51 L CB -1.432 40.688 42.059 0.100 0.000 0.896 51 L HN 0.288 nan 8.230 nan 0.000 0.433 52 L N -1.203 120.056 121.223 0.060 0.000 2.042 52 L HA -0.197 4.143 4.340 0.000 0.000 0.210 52 L C 2.177 179.070 176.870 0.038 0.000 1.076 52 L CA 1.634 56.499 54.840 0.042 0.000 0.749 52 L CB -0.619 41.461 42.059 0.035 0.000 0.893 52 L HN 0.260 nan 8.230 nan 0.000 0.432 53 L N -1.702 119.551 121.223 0.049 0.000 2.217 53 L HA -0.063 4.277 4.340 0.000 0.000 0.211 53 L C 2.389 179.289 176.870 0.050 0.000 1.107 53 L CA 1.031 55.899 54.840 0.045 0.000 0.783 53 L CB -1.000 41.090 42.059 0.053 0.000 0.919 53 L HN 0.074 nan 8.230 nan 0.000 0.442 54 V N -1.178 118.780 119.914 0.073 0.000 2.488 54 V HA -0.223 3.897 4.120 0.000 0.000 0.246 54 V C 2.381 178.484 176.094 0.015 0.000 1.046 54 V CA 1.013 63.364 62.300 0.085 0.000 1.053 54 V CB -0.515 31.417 31.823 0.181 0.000 0.679 54 V HN 0.450 nan 8.190 nan 0.000 0.458 55 Q N -0.411 119.392 119.800 0.005 0.000 2.181 55 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 55 Q C 2.242 178.206 176.000 -0.060 0.000 0.980 55 Q CA 1.171 56.944 55.803 -0.051 0.000 0.862 55 Q CB -0.238 28.483 28.738 -0.027 0.000 0.905 55 Q HN 0.405 nan 8.270 nan 0.000 0.429 56 L N 0.528 121.736 121.223 -0.025 0.000 2.275 56 L HA -0.106 4.235 4.340 0.000 0.000 0.215 56 L C 1.927 178.770 176.870 -0.045 0.000 1.119 56 L CA 1.196 56.020 54.840 -0.027 0.000 0.790 56 L CB -0.493 41.566 42.059 -0.001 0.000 0.919 56 L HN 0.122 nan 8.230 nan 0.000 0.443 57 V N -0.700 119.190 119.914 -0.041 0.000 2.490 57 V HA -0.307 3.813 4.120 0.000 0.000 0.250 57 V C 2.659 178.684 176.094 -0.116 0.000 1.061 57 V CA 1.616 63.901 62.300 -0.025 0.000 1.064 57 V CB -0.927 30.900 31.823 0.007 0.000 0.670 57 V HN 0.539 nan 8.190 nan 0.000 0.461 58 c N -0.081 118.367 118.600 -0.254 0.000 2.413 58 c HA -0.060 4.510 4.570 0.000 0.000 0.292 58 c C 2.174 175.944 174.090 -0.533 0.000 1.435 58 c CA 0.601 56.572 56.329 -0.598 0.000 1.791 58 c CB -1.535 40.712 42.510 -0.438 0.000 1.784 58 c HN 0.526 nan 8.230 nan 0.000 0.548 59 L N -0.348 120.737 121.223 -0.230 0.000 2.607 59 L HA 0.087 4.427 4.340 0.000 0.000 0.228 59 L C 1.556 178.407 176.870 -0.033 0.000 1.123 59 L CA 0.291 55.062 54.840 -0.115 0.000 0.890 59 L CB -0.405 41.623 42.059 -0.052 0.000 1.103 59 L HN 0.501 nan 8.230 nan 0.000 0.468 60 Q N 0.046 119.847 119.800 0.001 0.000 2.997 60 Q HA 0.151 4.491 4.340 0.000 0.000 0.195 60 Q C -0.008 176.110 176.000 0.197 0.000 1.138 60 Q CA -0.696 55.162 55.803 0.091 0.000 0.552 60 Q CB 0.406 29.189 28.738 0.076 0.000 4.881 60 Q HN 0.072 nan 8.270 nan 0.000 0.330 61 E N 1.886 122.180 120.200 0.156 0.000 2.220 61 E HA -0.002 4.348 4.350 0.000 0.000 0.272 61 E C -0.875 175.802 176.600 0.128 0.000 1.099 61 E CA 0.013 56.480 56.400 0.112 0.000 0.907 61 E CB 0.451 30.175 29.700 0.039 0.000 1.022 61 E HN 0.156 nan 8.360 nan 0.000 0.428 62 K N 3.990 124.441 120.400 0.085 0.000 2.368 62 K HA 0.161 4.482 4.320 0.000 0.000 0.282 62 K C -0.599 175.886 176.600 -0.192 0.000 1.035 62 K CA -0.437 55.724 56.287 -0.210 0.000 0.973 62 K CB 0.627 33.032 32.500 -0.158 0.000 0.957 62 K HN 0.388 nan 8.250 nan 0.000 0.474 63 V N 0.157 119.907 119.914 -0.274 0.000 3.078 63 V HA 0.442 4.562 4.120 0.000 0.000 0.311 63 V C -0.438 175.547 176.094 -0.182 0.000 1.138 63 V CA -1.029 61.167 62.300 -0.172 0.000 1.007 63 V CB 1.710 33.458 31.823 -0.125 0.000 1.045 63 V HN 0.721 nan 8.190 nan 0.000 0.432 64 T N 2.123 116.604 114.554 -0.122 0.000 2.901 64 T HA 0.319 4.670 4.350 0.000 0.000 0.301 64 T C 0.423 175.070 174.700 -0.090 0.000 1.012 64 T CA -0.037 62.002 62.100 -0.102 0.000 1.135 64 T CB 0.244 69.070 68.868 -0.071 0.000 0.936 64 T HN 0.995 nan 8.240 nan 0.000 0.539 65 c N 2.977 121.528 118.600 -0.081 0.000 2.705 65 c HA 0.157 4.727 4.570 0.000 0.000 0.348 65 c C 2.291 176.362 174.090 -0.031 0.000 1.386 65 c CA -0.766 55.533 56.329 -0.051 0.000 2.361 65 c CB -0.039 42.450 42.510 -0.035 0.000 2.486 65 c HN 0.907 nan 8.230 nan 0.000 0.728 66 K N 1.298 121.695 120.400 -0.005 0.000 2.217 66 K HA -0.107 4.213 4.320 0.000 0.000 0.202 66 K C 1.825 178.423 176.600 -0.003 0.000 1.051 66 K CA 1.198 57.487 56.287 0.003 0.000 0.952 66 K CB -0.222 32.294 32.500 0.028 0.000 0.736 66 K HN 0.724 nan 8.250 nan 0.000 0.453 67 N N -0.089 118.603 118.700 -0.012 0.000 2.416 67 N HA -0.094 4.646 4.740 0.000 0.000 0.177 67 N C 1.239 176.731 175.510 -0.030 0.000 1.036 67 N CA 1.609 54.643 53.050 -0.027 0.000 0.901 67 N CB 0.707 39.161 38.487 -0.055 0.000 0.976 67 N HN 0.246 nan 8.380 nan 0.000 0.444 68 G N -0.258 108.522 108.800 -0.034 0.000 2.284 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.201 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.201 68 G C -0.109 174.767 174.900 -0.040 0.000 0.998 68 G CA -0.104 44.976 45.100 -0.034 0.000 0.651 68 G HN 0.442 nan 8.290 nan 0.000 0.489 69 Q N 0.700 120.473 119.800 -0.045 0.000 2.414 69 Q HA 0.481 4.821 4.340 0.000 0.000 0.288 69 Q C 1.600 177.564 176.000 -0.059 0.000 1.086 69 Q CA 1.189 56.965 55.803 -0.045 0.000 0.943 69 Q CB 0.918 29.628 28.738 -0.047 0.000 1.282 69 Q HN 0.483 nan 8.270 nan 0.000 0.438 70 G N 1.565 110.331 108.800 -0.056 0.000 2.744 70 G HA2 -0.122 3.838 3.960 0.000 0.000 0.211 70 G HA3 -0.122 3.838 3.960 0.000 0.000 0.211 70 G C 0.437 175.252 174.900 -0.141 0.000 1.146 70 G CA 0.118 45.166 45.100 -0.087 0.000 0.787 70 G HN 0.715 nan 8.290 nan 0.000 0.534 71 N N 0.650 119.305 118.700 -0.075 0.000 2.542 71 N HA 0.059 4.799 4.740 0.000 0.000 0.234 71 N C -0.340 175.073 175.510 -0.162 0.000 1.257 71 N CA -0.128 52.904 53.050 -0.030 0.000 0.883 71 N CB -0.717 37.859 38.487 0.148 0.000 1.197 71 N HN -0.002 nan 8.380 nan 0.000 0.488 72 c N 0.498 118.866 118.600 -0.387 0.000 2.435 72 c HA 0.587 5.157 4.570 0.000 0.000 0.333 72 c C -0.635 173.072 174.090 -0.638 0.000 1.202 72 c CA -0.542 55.598 56.329 -0.316 0.000 1.830 72 c CB 0.039 42.450 42.510 -0.164 0.000 2.326 72 c HN 0.450 nan 8.230 nan 0.000 0.507 73 Y N 0.797 121.060 120.300 -0.062 0.000 2.457 73 Y HA 0.448 4.998 4.550 0.000 0.000 0.343 73 Y C 0.054 175.917 175.900 -0.060 0.000 0.994 73 Y CA -0.627 57.446 58.100 -0.046 0.000 1.031 73 Y CB 1.237 39.676 38.460 -0.035 0.000 1.246 73 Y HN 0.471 nan 8.280 nan 0.000 0.449 74 K N 2.378 122.827 120.400 0.082 0.000 2.213 74 K HA 0.415 4.735 4.320 0.000 0.000 0.270 74 K C -0.257 176.396 176.600 0.088 0.000 1.002 74 K CA -0.480 55.830 56.287 0.038 0.000 0.868 74 K CB 0.954 33.445 32.500 -0.016 0.000 1.093 74 K HN 0.840 nan 8.250 nan 0.000 0.454 75 S N 2.834 118.600 115.700 0.111 0.000 2.552 75 S HA -0.013 4.457 4.470 0.000 0.000 0.289 75 S C 0.942 175.676 174.600 0.223 0.000 1.304 75 S CA -0.178 58.105 58.200 0.139 0.000 1.063 75 S CB 0.706 63.973 63.200 0.111 0.000 0.848 75 S HN 0.746 nan 8.310 nan 0.000 0.499 76 N N 1.995 120.783 118.700 0.147 0.000 2.104 76 N HA -0.093 4.647 4.740 0.000 0.000 0.190 76 N C 0.251 175.891 175.510 0.216 0.000 1.024 76 N CA 1.063 54.205 53.050 0.154 0.000 0.853 76 N CB -0.001 38.537 38.487 0.085 0.000 1.008 76 N HN 0.560 nan 8.380 nan 0.000 0.424 77 S N -0.284 115.466 115.700 0.084 0.000 2.617 77 S HA 0.192 4.663 4.470 0.000 0.000 0.283 77 S C -0.198 174.181 174.600 -0.369 0.000 1.189 77 S CA -0.635 57.523 58.200 -0.070 0.000 1.036 77 S CB 2.175 65.349 63.200 -0.043 0.000 1.014 77 S HN 0.021 nan 8.310 nan 0.000 0.522 78 S N 2.202 117.597 115.700 -0.507 0.000 2.474 78 S HA 0.372 4.842 4.470 0.000 0.000 0.276 78 S C -0.315 174.107 174.600 -0.296 0.000 1.227 78 S CA -0.462 57.404 58.200 -0.558 0.000 1.050 78 S CB -0.359 62.587 63.200 -0.423 0.000 0.939 78 S HN 0.505 nan 8.310 nan 0.000 0.490 79 M N 4.806 124.285 119.600 -0.201 0.000 2.318 79 M HA 0.328 4.808 4.480 0.000 0.000 0.347 79 M C -0.068 176.171 176.300 -0.102 0.000 1.175 79 M CA -0.688 54.550 55.300 -0.103 0.000 1.075 79 M CB 0.930 33.540 32.600 0.015 0.000 1.614 79 M HN 0.572 nan 8.290 nan 0.000 0.456 80 H N 4.588 123.679 119.070 0.035 0.000 3.026 80 H HA 0.282 4.838 4.556 0.000 0.000 0.289 80 H C -0.366 175.011 175.328 0.082 0.000 1.022 80 H CA 0.468 56.560 56.048 0.072 0.000 1.477 80 H CB -0.024 29.796 29.762 0.097 0.000 1.510 80 H HN 0.611 nan 8.280 nan 0.000 0.535 81 I N -0.223 120.439 120.570 0.152 0.000 2.934 81 I HA 0.486 4.656 4.170 0.000 0.000 0.306 81 I C -0.796 175.372 176.117 0.086 0.000 1.110 81 I CA -0.815 60.502 61.300 0.028 0.000 1.019 81 I CB 2.846 40.855 38.000 0.015 0.000 1.227 81 I HN 0.168 nan 8.210 nan 0.000 0.434 82 T N 2.590 117.179 114.554 0.057 0.000 2.812 82 T HA 0.347 4.697 4.350 0.000 0.000 0.282 82 T C -1.036 173.730 174.700 0.110 0.000 0.990 82 T CA -0.289 61.899 62.100 0.146 0.000 0.960 82 T CB 1.137 70.173 68.868 0.280 0.000 0.948 82 T HN 0.509 nan 8.240 nan 0.000 0.438 83 D N 2.094 122.545 120.400 0.086 0.000 2.280 83 D HA 0.326 4.966 4.640 0.000 0.000 0.243 83 D C -0.342 176.025 176.300 0.111 0.000 1.129 83 D CA -0.280 53.756 54.000 0.060 0.000 0.848 83 D CB 0.751 41.585 40.800 0.057 0.000 1.107 83 D HN 0.468 nan 8.370 nan 0.000 0.471 84 c N 3.871 122.526 118.600 0.092 0.000 2.295 84 c HA 0.530 5.100 4.570 0.000 0.000 0.331 84 c C 0.341 174.545 174.090 0.190 0.000 1.280 84 c CA -0.929 55.481 56.329 0.135 0.000 1.746 84 c CB -0.196 42.306 42.510 -0.013 0.000 2.328 84 c HN 0.453 nan 8.230 nan 0.000 0.521 85 R N 2.812 123.483 120.500 0.285 0.000 2.513 85 R HA 0.519 4.860 4.340 0.000 0.000 0.301 85 R C -1.138 175.315 176.300 0.255 0.000 0.968 85 R CA -0.897 55.359 56.100 0.259 0.000 0.872 85 R CB 1.014 31.395 30.300 0.136 0.000 1.177 85 R HN 0.535 nan 8.270 nan 0.000 0.444 86 L N 2.781 124.085 121.223 0.134 0.000 2.737 86 L HA -0.023 4.317 4.340 0.000 0.000 0.275 86 L C -0.097 176.682 176.870 -0.152 0.000 1.179 86 L CA 1.238 55.907 54.840 -0.286 0.000 0.970 86 L CB 0.246 42.176 42.059 -0.215 0.000 1.268 86 L HN 0.690 nan 8.230 nan 0.000 0.485 87 T N 5.371 119.819 114.554 -0.177 0.000 2.939 87 T HA -0.059 4.291 4.350 0.000 0.000 0.319 87 T C 1.551 176.200 174.700 -0.084 0.000 1.082 87 T CA 0.056 62.105 62.100 -0.086 0.000 1.133 87 T CB 0.180 69.005 68.868 -0.071 0.000 1.019 87 T HN 0.698 nan 8.240 nan 0.000 0.548 88 N N 2.518 121.193 118.700 -0.042 0.000 2.132 88 N HA -0.125 4.616 4.740 0.000 0.000 0.191 88 N C 2.010 177.498 175.510 -0.036 0.000 1.015 88 N CA 1.403 54.434 53.050 -0.032 0.000 0.864 88 N CB -0.575 37.903 38.487 -0.015 0.000 1.006 88 N HN 0.800 nan 8.380 nan 0.000 0.430 89 G N -0.161 108.614 108.800 -0.041 0.000 2.848 89 G HA2 -0.048 3.912 3.960 0.000 0.000 0.208 89 G HA3 -0.048 3.912 3.960 0.000 0.000 0.208 89 G C 0.131 175.006 174.900 -0.042 0.000 1.152 89 G CA -0.146 44.933 45.100 -0.034 0.000 0.789 89 G HN 0.154 nan 8.290 nan 0.000 0.531 90 S N 0.729 116.393 115.700 -0.061 0.000 2.465 90 S HA 0.365 4.835 4.470 0.000 0.000 0.280 90 S C 0.230 174.812 174.600 -0.029 0.000 1.232 90 S CA -0.138 58.020 58.200 -0.070 0.000 1.066 90 S CB 0.817 63.940 63.200 -0.129 0.000 0.929 90 S HN 0.353 nan 8.310 nan 0.000 0.494 91 R N 2.213 122.703 120.500 -0.017 0.000 2.360 91 R HA 0.215 4.555 4.340 0.000 0.000 0.318 91 R C -0.806 175.514 176.300 0.034 0.000 0.950 91 R CA -0.733 55.378 56.100 0.019 0.000 0.837 91 R CB 1.105 31.410 30.300 0.010 0.000 1.165 91 R HN 0.668 nan 8.270 nan 0.000 0.458 92 Y N 5.540 125.827 120.300 -0.022 0.000 2.996 92 Y HA -0.095 4.455 4.550 0.000 0.000 0.347 92 Y C -0.999 174.896 175.900 -0.007 0.000 1.276 92 Y CA -0.343 57.751 58.100 -0.011 0.000 1.601 92 Y CB 0.711 39.169 38.460 -0.004 0.000 1.193 92 Y HN 0.523 nan 8.280 nan 0.000 0.582 93 P HA 0.020 nan 4.420 nan 0.000 0.261 93 P C -0.660 176.427 177.300 -0.356 0.000 1.352 93 P CA 0.125 62.642 63.100 -0.972 0.000 0.891 93 P CB 0.025 31.232 31.700 -0.821 0.000 1.383 94 N N 1.049 119.631 118.700 -0.196 0.000 2.671 94 N HA 0.026 4.766 4.740 0.000 0.000 0.274 94 N C -0.855 174.609 175.510 -0.076 0.000 1.188 94 N CA -0.170 52.816 53.050 -0.106 0.000 1.065 94 N CB -0.879 37.562 38.487 -0.077 0.000 1.415 94 N HN 0.016 nan 8.380 nan 0.000 0.511 95 c N 3.021 121.592 118.600 -0.049 0.000 2.135 95 c HA 0.658 5.228 4.570 0.000 0.000 0.345 95 c C 0.680 174.709 174.090 -0.101 0.000 1.067 95 c CA -1.201 55.088 56.329 -0.067 0.000 1.517 95 c CB -1.517 41.069 42.510 0.126 0.000 1.923 95 c HN 0.703 nan 8.230 nan 0.000 0.466 96 A N 3.669 126.349 122.820 -0.234 0.000 2.249 96 A HA 0.735 5.055 4.320 0.000 0.000 0.314 96 A C -1.043 176.380 177.584 -0.268 0.000 1.290 96 A CA -0.196 51.761 52.037 -0.134 0.000 0.893 96 A CB 0.301 19.250 19.000 -0.084 0.000 1.165 96 A HN 0.786 nan 8.150 nan 0.000 0.530 97 Y N 0.909 121.227 120.300 0.031 0.000 2.393 97 Y HA 0.506 5.056 4.550 0.000 0.000 0.341 97 Y C 0.661 176.592 175.900 0.052 0.000 0.988 97 Y CA -0.604 57.524 58.100 0.046 0.000 1.078 97 Y CB 1.632 40.130 38.460 0.064 0.000 1.203 97 Y HN 0.790 nan 8.280 nan 0.000 0.453 98 R N 1.304 121.920 120.500 0.193 0.000 2.489 98 R HA 0.271 4.611 4.340 0.000 0.000 0.287 98 R C -0.844 175.566 176.300 0.185 0.000 1.053 98 R CA 0.235 56.425 56.100 0.150 0.000 1.036 98 R CB 0.353 30.716 30.300 0.104 0.000 0.966 98 R HN 0.684 nan 8.270 nan 0.000 0.432 99 T N 2.801 117.447 114.554 0.153 0.000 2.794 99 T HA 0.311 4.661 4.350 0.000 0.000 0.280 99 T C -0.861 173.902 174.700 0.105 0.000 0.987 99 T CA -0.631 61.565 62.100 0.159 0.000 0.993 99 T CB 1.370 70.337 68.868 0.165 0.000 0.939 99 T HN 0.646 nan 8.240 nan 0.000 0.449 100 S N 2.877 118.638 115.700 0.102 0.000 2.356 100 S HA 0.381 4.851 4.470 0.000 0.000 0.171 100 S C -3.096 171.542 174.600 0.063 0.000 1.399 100 S CA -1.368 56.874 58.200 0.071 0.000 1.225 100 S CB 0.765 64.008 63.200 0.071 0.000 1.271 100 S HN 0.397 nan 8.310 nan 0.000 0.427 101 P HA 0.374 nan 4.420 nan 0.000 0.271 101 P C -0.708 176.629 177.300 0.062 0.000 1.216 101 P CA -0.094 63.036 63.100 0.051 0.000 0.771 101 P CB 0.635 32.337 31.700 0.003 0.000 0.864 102 K N 1.505 121.954 120.400 0.081 0.000 2.536 102 K HA 0.410 4.730 4.320 0.000 0.000 0.269 102 K C -0.875 175.755 176.600 0.051 0.000 0.965 102 K CA -0.708 55.616 56.287 0.061 0.000 0.860 102 K CB 2.387 34.922 32.500 0.058 0.000 1.423 102 K HN 0.366 nan 8.250 nan 0.000 0.438 103 E N 1.532 121.735 120.200 0.005 0.000 2.155 103 E HA 0.368 4.718 4.350 0.000 0.000 0.264 103 E C -1.369 175.200 176.600 -0.053 0.000 0.886 103 E CA -0.516 55.840 56.400 -0.073 0.000 0.752 103 E CB 1.239 30.855 29.700 -0.141 0.000 1.133 103 E HN 0.263 nan 8.360 nan 0.000 0.414 104 R N 1.090 121.558 120.500 -0.053 0.000 2.739 104 R HA 0.329 4.670 4.340 0.000 0.000 0.271 104 R C -0.976 175.281 176.300 -0.072 0.000 1.010 104 R CA -0.773 55.317 56.100 -0.016 0.000 0.897 104 R CB 1.162 31.503 30.300 0.069 0.000 1.236 104 R HN 0.514 nan 8.270 nan 0.000 0.466 105 H N 2.073 121.147 119.070 0.007 0.000 2.790 105 H HA 0.235 4.791 4.556 0.000 0.000 0.358 105 H C 0.180 175.508 175.328 0.000 0.000 1.103 105 H CA 0.487 56.536 56.048 0.002 0.000 1.426 105 H CB 0.744 30.500 29.762 -0.010 0.000 1.424 105 H HN 0.441 nan 8.280 nan 0.000 0.599 106 I N -0.020 120.606 120.570 0.094 0.000 2.603 106 I HA 0.496 4.666 4.170 0.000 0.000 0.300 106 I C -0.592 175.448 176.117 -0.128 0.000 1.017 106 I CA -0.931 60.346 61.300 -0.039 0.000 1.098 106 I CB 1.771 39.814 38.000 0.073 0.000 1.279 106 I HN 0.305 nan 8.210 nan 0.000 0.437 107 I N 6.160 126.532 120.570 -0.331 0.000 2.389 107 I HA 0.499 4.669 4.170 0.000 0.000 0.288 107 I C -0.388 175.490 176.117 -0.398 0.000 0.999 107 I CA -0.967 60.175 61.300 -0.265 0.000 1.129 107 I CB 1.910 39.786 38.000 -0.208 0.000 1.288 107 I HN 0.567 nan 8.210 nan 0.000 0.444 108 V N 2.956 122.746 119.914 -0.206 0.000 2.769 108 V HA 0.901 5.021 4.120 0.000 0.000 0.312 108 V C -0.013 176.051 176.094 -0.049 0.000 1.061 108 V CA -0.733 61.460 62.300 -0.178 0.000 0.931 108 V CB 1.663 33.379 31.823 -0.179 0.000 1.010 108 V HN 0.741 nan 8.190 nan 0.000 0.433 109 A N 2.537 125.349 122.820 -0.014 0.000 2.331 109 A HA 0.731 5.051 4.320 0.000 0.000 0.283 109 A C 0.015 177.539 177.584 -0.100 0.000 1.142 109 A CA -0.290 51.760 52.037 0.022 0.000 0.812 109 A CB 0.281 19.335 19.000 0.090 0.000 1.074 109 A HN 1.173 nan 8.150 nan 0.000 0.497 110 c N 1.357 119.877 118.600 -0.133 0.000 2.493 110 c HA 0.838 5.408 4.570 0.000 0.000 0.326 110 c C 0.126 173.856 174.090 -0.600 0.000 1.200 110 c CA -0.504 55.516 56.329 -0.515 0.000 1.739 110 c CB 0.818 42.774 42.510 -0.922 0.000 2.300 110 c HN 0.939 nan 8.230 nan 0.000 0.500 111 E N 0.149 120.028 120.200 -0.536 0.000 2.372 111 E HA 0.600 4.951 4.350 0.000 0.000 0.279 111 E C -0.174 176.404 176.600 -0.038 0.000 0.946 111 E CA -0.142 56.163 56.400 -0.159 0.000 0.769 111 E CB 2.474 32.145 29.700 -0.047 0.000 1.230 111 E HN 1.228 nan 8.360 nan 0.000 0.442 112 G N 0.845 109.767 108.800 0.203 0.000 2.362 112 G HA2 0.075 4.035 3.960 0.000 0.000 0.517 112 G HA3 0.075 4.035 3.960 0.000 0.000 0.517 112 G C -1.169 173.829 174.900 0.162 0.000 1.256 112 G CA -0.268 44.910 45.100 0.129 0.000 1.027 112 G HN 0.497 nan 8.290 nan 0.000 0.491 113 S N 1.279 117.032 115.700 0.089 0.000 2.511 113 S HA 0.619 5.089 4.470 0.000 0.000 0.233 113 S C -1.731 172.897 174.600 0.046 0.000 1.104 113 S CA -0.030 58.212 58.200 0.070 0.000 1.129 113 S CB 0.590 63.817 63.200 0.045 0.000 1.159 113 S HN 0.984 nan 8.310 nan 0.000 0.451 114 P HA 0.127 nan 4.420 nan 0.000 0.270 114 P C -1.144 176.216 177.300 0.100 0.000 1.223 114 P CA -0.320 62.816 63.100 0.059 0.000 0.785 114 P CB 0.348 32.069 31.700 0.034 0.000 0.923 115 Y N 1.933 122.204 120.300 -0.049 0.000 2.535 115 Y HA 0.377 4.927 4.550 0.000 0.000 0.349 115 Y C 0.149 175.990 175.900 -0.099 0.000 0.992 115 Y CA -0.484 57.577 58.100 -0.066 0.000 1.248 115 Y CB 0.298 38.710 38.460 -0.080 0.000 1.124 115 Y HN 0.275 nan 8.280 nan 0.000 0.520 116 V N 3.369 123.129 119.914 -0.257 0.000 3.141 116 V HA 0.727 4.847 4.120 0.000 0.000 0.312 116 V C -2.990 172.874 176.094 -0.383 0.000 1.157 116 V CA -3.442 58.704 62.300 -0.257 0.000 1.041 116 V CB 1.841 33.585 31.823 -0.132 0.000 1.071 116 V HN 0.495 nan 8.190 nan 0.000 0.441 117 P HA 0.296 nan 4.420 nan 0.000 0.268 117 P C 0.385 177.305 177.300 -0.633 0.000 1.204 117 P CA 0.336 63.007 63.100 -0.715 0.000 0.768 117 P CB 0.982 31.950 31.700 -1.219 0.000 0.842 118 V N -0.292 119.396 119.914 -0.377 0.000 3.411 118 V HA 0.380 4.500 4.120 0.000 0.000 0.287 118 V C -0.119 176.107 176.094 0.220 0.000 1.543 118 V CA 0.244 62.523 62.300 -0.034 0.000 1.028 118 V CB -0.708 31.109 31.823 -0.011 0.000 0.840 118 V HN 0.579 nan 8.190 nan 0.000 0.435 119 H N -0.248 118.854 119.070 0.053 0.000 3.029 119 H HA 0.565 5.121 4.556 0.000 0.000 0.358 119 H C -1.920 173.529 175.328 0.202 0.000 1.129 119 H CA -0.777 55.392 56.048 0.201 0.000 1.230 119 H CB 1.877 31.688 29.762 0.082 0.000 1.827 119 H HN 0.145 nan 8.280 nan 0.000 0.530 120 F N 4.831 124.546 119.950 -0.392 0.000 2.413 120 F HA 0.196 4.723 4.527 0.000 0.000 0.359 120 F C 0.534 175.861 175.800 -0.788 0.000 1.122 120 F CA -0.073 57.617 58.000 -0.518 0.000 1.160 120 F CB 0.736 39.137 39.000 -0.998 0.000 1.146 120 F HN 0.798 nan 8.300 nan 0.000 0.514 121 D N 3.624 123.551 120.400 -0.788 0.000 2.201 121 D HA 0.336 4.976 4.640 0.000 0.000 0.209 121 D C -0.318 175.798 176.300 -0.307 0.000 0.961 121 D CA 1.071 54.820 54.000 -0.417 0.000 0.861 121 D CB 0.436 41.155 40.800 -0.136 0.000 0.997 121 D HN 0.551 nan 8.370 nan 0.000 0.486 122 A N -0.933 121.566 122.820 -0.535 0.000 2.583 122 A HA 0.541 4.861 4.320 0.000 0.000 0.292 122 A C -1.211 176.171 177.584 -0.337 0.000 1.045 122 A CA -0.413 51.466 52.037 -0.263 0.000 0.672 122 A CB 0.915 19.839 19.000 -0.127 0.000 1.283 122 A HN 0.116 nan 8.150 nan 0.000 0.419 123 S N 0.538 116.239 115.700 0.001 0.000 2.475 123 S HA 0.719 5.189 4.470 0.000 0.000 0.298 123 S C 0.347 174.978 174.600 0.053 0.000 1.119 123 S CA -0.009 58.235 58.200 0.073 0.000 1.085 123 S CB 0.901 64.233 63.200 0.221 0.000 1.028 123 S HN 2.192 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.949 119.914 0.059 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.331 62.300 0.052 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556