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 1n6q_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD YSLTISNLEP EDIATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.029 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 2.154 122.739 120.570 0.025 0.000 2.287 2 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 2 I C 0.522 176.646 176.117 0.012 0.000 1.069 2 I CA -0.224 61.086 61.300 0.018 0.000 1.237 2 I CB 0.621 38.627 38.000 0.010 0.000 1.418 2 I HN -0.308 nan 8.210 nan 0.000 0.481 3 Q N 6.503 126.315 119.800 0.020 0.000 2.271 3 Q HA 0.198 4.538 4.340 -0.000 0.000 0.273 3 Q C -0.408 175.603 176.000 0.018 0.000 1.051 3 Q CA 0.213 56.031 55.803 0.024 0.000 0.901 3 Q CB 1.203 29.959 28.738 0.030 0.000 1.174 3 Q HN 0.454 nan 8.270 nan 0.000 0.385 4 M N 2.438 122.047 119.600 0.016 0.000 2.180 4 M HA 0.320 4.800 4.480 -0.000 0.000 0.350 4 M C -0.264 176.060 176.300 0.039 0.000 1.125 4 M CA -0.259 55.044 55.300 0.006 0.000 1.031 4 M CB 1.317 33.900 32.600 -0.029 0.000 1.623 4 M HN 0.316 nan 8.290 nan 0.000 0.451 5 T N 3.533 118.113 114.554 0.043 0.000 2.841 5 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 5 T C -0.422 174.325 174.700 0.078 0.000 1.000 5 T CA -0.687 61.450 62.100 0.061 0.000 0.977 5 T CB 1.780 70.681 68.868 0.056 0.000 0.979 5 T HN 0.479 nan 8.240 nan 0.000 0.446 6 Q N 1.771 121.624 119.800 0.087 0.000 2.381 6 Q HA 0.304 4.644 4.340 -0.000 0.000 0.263 6 Q C 0.717 176.764 176.000 0.078 0.000 1.030 6 Q CA -0.484 55.385 55.803 0.109 0.000 0.772 6 Q CB 1.376 30.190 28.738 0.126 0.000 1.232 6 Q HN 0.741 nan 8.270 nan 0.000 0.476 7 T N -0.547 114.050 114.554 0.072 0.000 2.569 7 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 7 T C 0.998 175.723 174.700 0.043 0.000 1.074 7 T CA 1.504 63.635 62.100 0.051 0.000 1.176 7 T CB -0.533 68.362 68.868 0.046 0.000 0.863 7 T HN 0.720 nan 8.240 nan 0.000 0.410 8 T N 1.872 116.452 114.554 0.044 0.000 2.736 8 T HA 0.241 4.591 4.350 -0.000 0.000 0.275 8 T C 1.132 175.852 174.700 0.034 0.000 0.962 8 T CA 0.057 62.178 62.100 0.034 0.000 1.214 8 T CB 0.817 69.704 68.868 0.031 0.000 0.904 8 T HN 0.226 nan 8.240 nan 0.000 0.529 9 S N 3.276 118.989 115.700 0.022 0.000 2.331 9 S HA -0.007 4.463 4.470 -0.000 0.000 0.208 9 S C 0.913 175.522 174.600 0.015 0.000 1.032 9 S CA 0.380 58.589 58.200 0.014 0.000 0.991 9 S CB -0.196 63.005 63.200 0.003 0.000 0.980 9 S HN 0.797 nan 8.310 nan 0.000 0.433 10 S N 2.153 117.860 115.700 0.012 0.000 2.520 10 S HA 0.587 5.057 4.470 -0.000 0.000 0.324 10 S C -0.769 173.850 174.600 0.030 0.000 1.069 10 S CA -0.675 57.538 58.200 0.021 0.000 1.121 10 S CB 1.177 64.379 63.200 0.003 0.000 0.971 10 S HN 0.538 nan 8.310 nan 0.000 0.463 11 L N 3.116 124.367 121.223 0.047 0.000 2.307 11 L HA 0.793 5.133 4.340 -0.000 0.000 0.284 11 L C -0.177 176.735 176.870 0.070 0.000 1.023 11 L CA -0.152 54.718 54.840 0.049 0.000 0.810 11 L CB 1.684 43.767 42.059 0.040 0.000 1.231 11 L HN 0.581 nan 8.230 nan 0.000 0.423 12 S N 4.140 119.887 115.700 0.078 0.000 2.498 12 S HA 0.961 5.431 4.470 -0.000 0.000 0.317 12 S C -0.309 174.348 174.600 0.095 0.000 1.090 12 S CA -0.018 58.247 58.200 0.109 0.000 1.089 12 S CB 1.324 64.618 63.200 0.157 0.000 0.997 12 S HN 1.182 nan 8.310 nan 0.000 0.470 13 A N 3.147 126.017 122.820 0.084 0.000 3.120 13 A HA 1.001 5.320 4.320 -0.000 0.000 0.213 13 A C -0.131 177.488 177.584 0.059 0.000 1.202 13 A CA -0.911 51.160 52.037 0.057 0.000 0.876 13 A CB 0.982 20.001 19.000 0.031 0.000 1.456 13 A HN 0.897 nan 8.150 nan 0.000 0.530 14 S N -1.338 114.383 115.700 0.034 0.000 2.550 14 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 14 S C -1.172 173.436 174.600 0.012 0.000 1.145 14 S CA -0.708 57.509 58.200 0.029 0.000 0.852 14 S CB 1.032 64.245 63.200 0.022 0.000 1.119 14 S HN 0.648 nan 8.310 nan 0.000 0.465 15 L N 2.258 123.488 121.223 0.012 0.000 2.581 15 L HA 0.256 4.596 4.340 -0.000 0.000 0.299 15 L C 1.785 178.649 176.870 -0.010 0.000 1.261 15 L CA 1.619 56.459 54.840 0.001 0.000 0.866 15 L CB -0.904 41.157 42.059 0.003 0.000 1.113 15 L HN 1.091 nan 8.230 nan 0.000 0.514 16 G N 0.024 108.811 108.800 -0.021 0.000 2.498 16 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.229 16 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.229 16 G C 0.315 175.193 174.900 -0.037 0.000 1.156 16 G CA 0.237 45.320 45.100 -0.028 0.000 0.680 16 G HN 0.704 nan 8.290 nan 0.000 0.512 17 D N 0.532 120.913 120.400 -0.031 0.000 2.341 17 D HA 0.410 5.050 4.640 -0.000 0.000 0.233 17 D C 0.935 177.199 176.300 -0.060 0.000 1.270 17 D CA 0.591 54.569 54.000 -0.037 0.000 0.883 17 D CB 0.277 41.063 40.800 -0.024 0.000 1.207 17 D HN 0.691 nan 8.370 nan 0.000 0.471 18 R N -0.019 120.443 120.500 -0.064 0.000 2.476 18 R HA 0.550 4.890 4.340 -0.000 0.000 0.305 18 R C -1.705 174.543 176.300 -0.087 0.000 0.965 18 R CA -0.581 55.466 56.100 -0.089 0.000 0.867 18 R CB 0.869 31.120 30.300 -0.081 0.000 1.176 18 R HN 0.188 nan 8.270 nan 0.000 0.447 19 V N 2.233 122.079 119.914 -0.113 0.000 3.074 19 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 19 V C -0.474 175.531 176.094 -0.149 0.000 1.117 19 V CA -0.772 61.464 62.300 -0.108 0.000 1.014 19 V CB 2.566 34.334 31.823 -0.092 0.000 1.057 19 V HN 0.833 nan 8.190 nan 0.000 0.438 20 T N 2.993 117.468 114.554 -0.132 0.000 2.921 20 T HA 0.667 5.017 4.350 -0.000 0.000 0.297 20 T C -0.754 173.864 174.700 -0.137 0.000 1.013 20 T CA -0.202 61.805 62.100 -0.155 0.000 0.990 20 T CB 1.218 70.022 68.868 -0.106 0.000 1.023 20 T HN 0.416 nan 8.240 nan 0.000 0.447 21 I N 2.363 122.814 120.570 -0.198 0.000 2.562 21 I HA 0.519 4.689 4.170 -0.000 0.000 0.301 21 I C 0.507 176.637 176.117 0.023 0.000 1.003 21 I CA -1.013 60.224 61.300 -0.105 0.000 1.127 21 I CB 2.061 39.969 38.000 -0.153 0.000 1.304 21 I HN 0.644 nan 8.210 nan 0.000 0.446 22 S N 3.715 119.482 115.700 0.112 0.000 2.480 22 S HA 0.444 4.914 4.470 -0.000 0.000 0.286 22 S C -0.686 174.078 174.600 0.274 0.000 1.180 22 S CA -0.619 57.689 58.200 0.179 0.000 1.075 22 S CB 1.350 64.615 63.200 0.109 0.000 0.996 22 S HN 0.743 nan 8.310 nan 0.000 0.487 23 c N 4.815 123.612 118.600 0.328 0.000 2.455 23 c HA 0.755 5.325 4.570 -0.000 0.000 0.321 23 c C 0.015 174.223 174.090 0.196 0.000 1.102 23 c CA -0.308 56.158 56.329 0.228 0.000 1.413 23 c CB -0.279 42.298 42.510 0.112 0.000 1.952 23 c HN 1.048 nan 8.230 nan 0.000 0.428 24 S N 5.256 121.037 115.700 0.136 0.000 2.451 24 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 24 S C 0.177 174.828 174.600 0.086 0.000 1.116 24 S CA 0.034 58.315 58.200 0.135 0.000 1.093 24 S CB 1.621 64.880 63.200 0.098 0.000 1.017 24 S HN 1.310 nan 8.310 nan 0.000 0.482 25 A N 3.069 125.948 122.820 0.097 0.000 2.445 25 A HA 0.727 5.047 4.320 -0.000 0.000 0.270 25 A C 0.995 178.608 177.584 0.049 0.000 1.495 25 A CA -0.392 51.672 52.037 0.046 0.000 0.840 25 A CB -0.109 18.917 19.000 0.044 0.000 1.472 25 A HN 0.957 nan 8.150 nan 0.000 0.541 26 S N -0.821 114.901 115.700 0.037 0.000 2.578 26 S HA 0.203 4.672 4.470 -0.000 0.000 0.228 26 S C -0.018 174.604 174.600 0.037 0.000 1.022 26 S CA 0.139 58.360 58.200 0.035 0.000 0.967 26 S CB 0.022 63.238 63.200 0.028 0.000 0.914 26 S HN 0.692 nan 8.310 nan 0.000 0.515 27 Q N -0.172 119.655 119.800 0.045 0.000 2.633 27 Q HA 0.299 4.639 4.340 -0.000 0.000 0.289 27 Q C -1.948 174.091 176.000 0.065 0.000 0.940 27 Q CA -0.860 54.972 55.803 0.047 0.000 0.785 27 Q CB 0.463 29.225 28.738 0.040 0.000 1.467 27 Q HN -0.108 nan 8.270 nan 0.000 0.401 28 D N 2.429 122.866 120.400 0.061 0.000 2.619 28 D HA 0.017 4.657 4.640 -0.000 0.000 0.238 28 D C 0.981 177.332 176.300 0.086 0.000 1.158 28 D CA 0.059 54.103 54.000 0.072 0.000 1.251 28 D CB -0.002 40.825 40.800 0.044 0.000 1.134 28 D HN 0.595 nan 8.370 nan 0.000 0.487 29 I N -0.926 119.705 120.570 0.102 0.000 3.492 29 I HA -0.089 4.081 4.170 -0.000 0.000 0.305 29 I C 0.354 176.518 176.117 0.078 0.000 1.256 29 I CA -0.251 61.102 61.300 0.088 0.000 1.244 29 I CB -0.808 37.191 38.000 -0.001 0.000 1.001 29 I HN -0.042 nan 8.210 nan 0.000 0.536 30 S N 1.195 116.916 115.700 0.035 0.000 3.410 30 S HA -0.247 4.223 4.470 -0.000 0.000 0.369 30 S C 0.845 175.188 174.600 -0.428 0.000 0.961 30 S CA 0.856 58.964 58.200 -0.154 0.000 1.248 30 S CB -1.710 61.387 63.200 -0.172 0.000 0.914 30 S HN 0.862 nan 8.310 nan 0.000 0.497 31 S N -1.372 114.297 115.700 -0.052 0.000 3.587 31 S HA -0.240 4.230 4.470 -0.000 0.000 0.337 31 S C -0.024 174.530 174.600 -0.077 0.000 1.119 31 S CA 1.124 59.315 58.200 -0.015 0.000 0.976 31 S CB -1.417 61.664 63.200 -0.199 0.000 0.922 31 S HN 0.794 nan 8.310 nan 0.000 0.503 32 Y N 0.598 120.894 120.300 -0.008 0.000 2.850 32 Y HA 0.605 5.155 4.550 -0.000 0.000 0.360 32 Y C 0.351 176.258 175.900 0.012 0.000 1.174 32 Y CA -0.527 57.476 58.100 -0.162 0.000 1.373 32 Y CB 0.531 38.555 38.460 -0.727 0.000 1.487 32 Y HN 0.346 nan 8.280 nan 0.000 0.553 33 L N 1.817 123.137 121.223 0.161 0.000 2.408 33 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 33 L C -1.328 175.406 176.870 -0.227 0.000 0.986 33 L CA -0.736 53.976 54.840 -0.213 0.000 0.820 33 L CB 1.800 43.460 42.059 -0.665 0.000 1.303 33 L HN 0.370 nan 8.230 nan 0.000 0.411 34 N N 2.566 121.008 118.700 -0.430 0.000 2.292 34 N HA 0.457 5.197 4.740 -0.000 0.000 0.303 34 N C -1.824 173.256 175.510 -0.716 0.000 1.140 34 N CA -0.281 52.473 53.050 -0.492 0.000 0.788 34 N CB 1.969 40.120 38.487 -0.560 0.000 1.361 34 N HN 0.440 nan 8.380 nan 0.000 0.489 35 W N 1.004 122.023 121.300 -0.468 0.000 2.529 35 W HA 0.442 5.102 4.660 -0.000 0.000 0.321 35 W C -0.683 175.508 176.519 -0.546 0.000 1.047 35 W CA -0.523 56.615 57.345 -0.345 0.000 1.216 35 W CB 0.932 30.318 29.460 -0.123 0.000 1.357 35 W HN 0.346 nan 8.180 nan 0.000 0.489 36 Y N 1.405 121.976 120.300 0.451 0.000 2.446 36 Y HA 0.309 4.859 4.550 -0.000 0.000 0.345 36 Y C -0.083 176.010 175.900 0.323 0.000 0.984 36 Y CA -1.644 56.634 58.100 0.296 0.000 1.058 36 Y CB 2.051 40.622 38.460 0.184 0.000 1.220 36 Y HN 0.301 nan 8.280 nan 0.000 0.455 37 Q N 3.282 123.263 119.800 0.302 0.000 2.413 37 Q HA 0.267 4.607 4.340 -0.000 0.000 0.258 37 Q C -1.298 174.691 176.000 -0.018 0.000 1.037 37 Q CA -0.682 55.127 55.803 0.010 0.000 0.764 37 Q CB 1.083 29.815 28.738 -0.010 0.000 1.217 37 Q HN 0.820 nan 8.270 nan 0.000 0.490 38 Q N 4.532 124.321 119.800 -0.019 0.000 2.360 38 Q HA 0.206 4.545 4.340 -0.000 0.000 0.254 38 Q C -0.791 175.171 176.000 -0.063 0.000 0.975 38 Q CA -0.631 55.172 55.803 -0.000 0.000 0.912 38 Q CB 0.783 29.579 28.738 0.097 0.000 1.212 38 Q HN 0.421 nan 8.270 nan 0.000 0.452 39 K N 4.289 124.659 120.400 -0.051 0.000 2.218 39 K HA 0.187 4.507 4.320 -0.000 0.000 0.276 39 K C -2.190 174.395 176.600 -0.025 0.000 1.022 39 K CA -1.766 54.495 56.287 -0.044 0.000 0.946 39 K CB 0.615 33.101 32.500 -0.024 0.000 1.000 39 K HN 0.382 nan 8.250 nan 0.000 0.468 40 P HA -0.275 nan 4.420 nan 0.000 0.221 40 P C 0.623 177.918 177.300 -0.009 0.000 1.153 40 P CA 1.703 64.797 63.100 -0.009 0.000 0.858 40 P CB 0.201 31.894 31.700 -0.011 0.000 0.783 41 E N -2.020 118.172 120.200 -0.013 0.000 2.007 41 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 41 E C 1.854 178.445 176.600 -0.015 0.000 0.999 41 E CA 1.551 57.943 56.400 -0.014 0.000 0.811 41 E CB -0.641 29.050 29.700 -0.014 0.000 0.762 41 E HN 0.340 nan 8.360 nan 0.000 0.450 42 G N 0.074 108.862 108.800 -0.020 0.000 3.578 42 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 42 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 42 G C 0.280 175.155 174.900 -0.043 0.000 0.933 42 G CA -0.006 45.076 45.100 -0.029 0.000 0.847 42 G HN 0.320 nan 8.290 nan 0.000 0.612 43 T N -0.083 114.451 114.554 -0.034 0.000 2.930 43 T HA 0.560 4.910 4.350 -0.000 0.000 0.306 43 T C 0.018 174.693 174.700 -0.041 0.000 1.045 43 T CA -0.273 61.805 62.100 -0.037 0.000 1.134 43 T CB 2.438 71.293 68.868 -0.022 0.000 0.961 43 T HN 0.547 nan 8.240 nan 0.000 0.545 44 V N 3.429 123.308 119.914 -0.057 0.000 2.384 44 V HA 0.530 4.650 4.120 -0.000 0.000 0.287 44 V C 0.240 176.336 176.094 0.003 0.000 1.020 44 V CA -0.774 61.493 62.300 -0.054 0.000 0.850 44 V CB 1.321 33.044 31.823 -0.167 0.000 0.987 44 V HN 1.003 nan 8.190 nan 0.000 0.436 45 K N 3.639 124.085 120.400 0.077 0.000 2.281 45 K HA 0.703 5.023 4.320 -0.000 0.000 0.242 45 K C -1.239 175.519 176.600 0.264 0.000 0.971 45 K CA -0.923 55.442 56.287 0.130 0.000 0.834 45 K CB 1.996 34.545 32.500 0.081 0.000 1.181 45 K HN 0.504 nan 8.250 nan 0.000 0.435 46 L N 4.728 126.119 121.223 0.280 0.000 2.276 46 L HA 0.262 4.602 4.340 -0.000 0.000 0.286 46 L C -0.229 176.739 176.870 0.163 0.000 1.061 46 L CA 0.274 55.265 54.840 0.251 0.000 0.807 46 L CB 0.798 42.887 42.059 0.050 0.000 1.177 46 L HN 0.837 nan 8.230 nan 0.000 0.429 47 L N 4.671 125.920 121.223 0.043 0.000 2.546 47 L HA 0.374 4.714 4.340 -0.000 0.000 0.182 47 L C -0.015 176.909 176.870 0.090 0.000 1.167 47 L CA 0.102 54.927 54.840 -0.025 0.000 0.845 47 L CB 0.092 42.058 42.059 -0.156 0.000 1.134 47 L HN 0.428 nan 8.230 nan 0.000 0.500 48 I N -0.376 120.271 120.570 0.129 0.000 2.545 48 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 48 I C -1.327 174.918 176.117 0.213 0.000 1.040 48 I CA -0.820 60.624 61.300 0.240 0.000 1.068 48 I CB 1.915 40.077 38.000 0.270 0.000 1.251 48 I HN 0.043 nan 8.210 nan 0.000 0.424 49 Y N 4.058 124.352 120.300 -0.009 0.000 2.425 49 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 49 Y C -0.594 175.402 175.900 0.159 0.000 0.969 49 Y CA -1.598 56.466 58.100 -0.059 0.000 1.052 49 Y CB 0.921 39.303 38.460 -0.130 0.000 1.215 49 Y HN 0.559 nan 8.280 nan 0.000 0.451 50 Y N 3.275 123.568 120.300 -0.012 0.000 2.984 50 Y HA -0.320 4.230 4.550 -0.000 0.000 0.132 50 Y C 1.390 177.277 175.900 -0.022 0.000 1.924 50 Y CA 0.965 59.075 58.100 0.018 0.000 0.976 50 Y CB -1.616 36.793 38.460 -0.084 0.000 1.560 50 Y HN 1.284 nan 8.280 nan 0.000 0.353 51 T N 0.335 114.918 114.554 0.048 0.000 9.709 51 T HA -0.437 3.913 4.350 -0.000 0.000 0.377 51 T C 1.548 176.316 174.700 0.114 0.000 1.409 51 T CA 4.376 66.538 62.100 0.104 0.000 2.314 51 T CB -1.069 67.933 68.868 0.224 0.000 2.777 51 T HN 1.574 nan 8.240 nan 0.000 1.090 52 S N -0.699 114.972 115.700 -0.050 0.000 2.506 52 S HA 0.456 4.926 4.470 -0.000 0.000 0.219 52 S C 1.018 175.577 174.600 -0.069 0.000 1.031 52 S CA 0.724 58.901 58.200 -0.039 0.000 0.911 52 S CB 0.335 63.484 63.200 -0.085 0.000 0.812 52 S HN 0.620 nan 8.310 nan 0.000 0.497 53 S N 1.301 116.874 115.700 -0.211 0.000 2.572 53 S HA 0.444 4.914 4.470 -0.000 0.000 0.279 53 S C -0.292 174.288 174.600 -0.033 0.000 1.341 53 S CA -0.514 57.505 58.200 -0.302 0.000 1.043 53 S CB 0.008 62.705 63.200 -0.838 0.000 0.887 53 S HN 0.459 nan 8.310 nan 0.000 0.516 54 L N 4.261 125.602 121.223 0.196 0.000 2.289 54 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 54 L C 0.753 177.931 176.870 0.513 0.000 1.049 54 L CA -0.561 54.476 54.840 0.328 0.000 0.804 54 L CB 1.024 43.206 42.059 0.205 0.000 1.195 54 L HN 0.779 nan 8.230 nan 0.000 0.428 55 H N 1.985 121.213 119.070 0.263 0.000 2.790 55 H HA 0.015 4.571 4.556 -0.000 0.000 0.358 55 H C 0.338 175.697 175.328 0.051 0.000 1.103 55 H CA -0.348 55.735 56.048 0.058 0.000 1.426 55 H CB 1.294 31.041 29.762 -0.026 0.000 1.424 55 H HN 0.623 nan 8.280 nan 0.000 0.599 56 S N 2.289 117.929 115.700 -0.099 0.000 2.563 56 S HA 0.068 4.538 4.470 -0.000 0.000 0.284 56 S C 0.989 175.466 174.600 -0.205 0.000 1.331 56 S CA 0.473 58.588 58.200 -0.142 0.000 1.047 56 S CB -0.181 62.930 63.200 -0.150 0.000 0.859 56 S HN 1.074 nan 8.310 nan 0.000 0.514 57 G N 2.267 111.019 108.800 -0.079 0.000 2.323 57 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.292 57 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.292 57 G C -0.175 174.710 174.900 -0.026 0.000 1.040 57 G CA 0.276 45.344 45.100 -0.054 0.000 0.942 57 G HN 1.070 nan 8.290 nan 0.000 0.506 58 V N 0.561 120.489 119.914 0.023 0.000 2.540 58 V HA 0.485 4.605 4.120 -0.000 0.000 0.302 58 V C -1.527 174.666 176.094 0.164 0.000 1.035 58 V CA -1.782 60.558 62.300 0.067 0.000 0.873 58 V CB 1.957 33.803 31.823 0.038 0.000 0.992 58 V HN 0.214 nan 8.190 nan 0.000 0.428 59 P HA 0.048 nan 4.420 nan 0.000 0.264 59 P C 0.875 178.334 177.300 0.265 0.000 1.179 59 P CA 0.359 63.618 63.100 0.265 0.000 0.763 59 P CB 0.497 32.391 31.700 0.324 0.000 0.806 60 S N 1.991 117.767 115.700 0.127 0.000 2.419 60 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 60 S C 1.421 176.042 174.600 0.034 0.000 1.016 60 S CA 1.072 59.323 58.200 0.086 0.000 0.974 60 S CB -0.504 62.720 63.200 0.041 0.000 0.786 60 S HN 0.590 nan 8.310 nan 0.000 0.492 61 R N 0.259 120.723 120.500 -0.061 0.000 2.387 61 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 61 R C -0.804 175.258 176.300 -0.395 0.000 1.121 61 R CA 0.503 56.465 56.100 -0.230 0.000 1.129 61 R CB -0.707 29.402 30.300 -0.318 0.000 0.905 61 R HN 0.165 nan 8.270 nan 0.000 0.477 62 F N 1.119 121.050 119.950 -0.031 0.000 2.444 62 F HA 0.370 4.897 4.527 -0.000 0.000 0.342 62 F C 0.090 175.853 175.800 -0.061 0.000 1.121 62 F CA -0.726 57.240 58.000 -0.056 0.000 0.997 62 F CB 2.015 41.005 39.000 -0.016 0.000 1.130 62 F HN 0.119 nan 8.300 nan 0.000 0.454 63 S N 1.848 117.597 115.700 0.082 0.000 2.541 63 S HA 0.925 5.395 4.470 -0.000 0.000 0.280 63 S C -0.706 173.864 174.600 -0.049 0.000 1.112 63 S CA -0.731 57.475 58.200 0.009 0.000 0.925 63 S CB 1.797 64.977 63.200 -0.034 0.000 1.067 63 S HN 0.908 nan 8.310 nan 0.000 0.479 64 G N 0.754 109.548 108.800 -0.010 0.000 2.481 64 G HA2 0.772 4.731 3.960 -0.000 0.000 0.315 64 G HA3 0.772 4.731 3.960 -0.000 0.000 0.315 64 G C -0.785 174.142 174.900 0.046 0.000 1.231 64 G CA -0.639 44.477 45.100 0.028 0.000 0.968 64 G HN 1.667 nan 8.290 nan 0.000 0.482 65 S N -1.111 114.655 115.700 0.111 0.000 2.567 65 S HA 0.931 5.401 4.470 -0.000 0.000 0.270 65 S C -0.378 174.278 174.600 0.093 0.000 1.152 65 S CA -0.240 57.989 58.200 0.048 0.000 0.835 65 S CB 1.692 64.882 63.200 -0.017 0.000 1.115 65 S HN 2.460 nan 8.310 nan 0.000 0.459 66 G N -0.326 108.394 108.800 -0.132 0.000 2.345 66 G HA2 0.476 4.436 3.960 -0.000 0.000 0.310 66 G HA3 0.476 4.436 3.960 -0.000 0.000 0.310 66 G C -1.326 173.017 174.900 -0.929 0.000 1.476 66 G CA -0.124 44.618 45.100 -0.597 0.000 0.978 66 G HN 1.373 nan 8.290 nan 0.000 0.656 67 S N -0.646 114.346 115.700 -1.180 0.000 2.592 67 S HA 0.670 5.140 4.470 -0.000 0.000 0.275 67 S C 1.015 175.346 174.600 -0.449 0.000 1.169 67 S CA 1.248 59.054 58.200 -0.657 0.000 0.958 67 S CB 0.907 63.908 63.200 -0.331 0.000 1.095 67 S HN 2.796 nan 8.310 nan 0.000 0.471 68 G N 3.572 112.277 108.800 -0.159 0.000 5.359 68 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.333 68 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.333 68 G C 0.905 175.905 174.900 0.167 0.000 1.365 68 G CA 2.001 47.109 45.100 0.014 0.000 1.008 68 G HN 1.646 nan 8.290 nan 0.000 0.816 69 T N -2.724 111.886 114.554 0.093 0.000 3.009 69 T HA 0.395 4.745 4.350 -0.000 0.000 0.267 69 T C -0.092 174.744 174.700 0.227 0.000 0.942 69 T CA 0.765 62.985 62.100 0.200 0.000 0.883 69 T CB 0.922 69.846 68.868 0.093 0.000 1.192 69 T HN 0.445 nan 8.240 nan 0.000 0.524 70 D N 1.307 121.717 120.400 0.018 0.000 2.425 70 D HA 0.501 5.140 4.640 -0.000 0.000 0.240 70 D C -1.412 174.808 176.300 -0.133 0.000 1.080 70 D CA -0.240 53.782 54.000 0.038 0.000 0.836 70 D CB 1.577 42.363 40.800 -0.022 0.000 1.125 70 D HN 0.243 nan 8.370 nan 0.000 0.525 71 Y N -0.048 120.298 120.300 0.077 0.000 2.576 71 Y HA 0.532 5.082 4.550 -0.000 0.000 0.346 71 Y C 0.147 176.190 175.900 0.238 0.000 1.018 71 Y CA -0.815 57.369 58.100 0.139 0.000 1.050 71 Y CB 2.290 40.838 38.460 0.146 0.000 1.280 71 Y HN 0.089 nan 8.280 nan 0.000 0.474 72 S N 1.713 117.644 115.700 0.385 0.000 2.546 72 S HA 0.491 4.961 4.470 -0.000 0.000 0.272 72 S C -2.053 172.501 174.600 -0.077 0.000 1.140 72 S CA -0.578 57.736 58.200 0.190 0.000 0.920 72 S CB 1.920 65.150 63.200 0.050 0.000 1.083 72 S HN 0.486 nan 8.310 nan 0.000 0.476 73 L N 2.669 123.574 121.223 -0.529 0.000 2.295 73 L HA 0.718 5.058 4.340 -0.000 0.000 0.285 73 L C -0.446 176.140 176.870 -0.475 0.000 1.035 73 L CA 0.454 54.783 54.840 -0.852 0.000 0.806 73 L CB 1.132 42.172 42.059 -1.698 0.000 1.214 73 L HN 0.674 nan 8.230 nan 0.000 0.426 74 T N 6.811 121.174 114.554 -0.320 0.000 2.892 74 T HA 0.512 4.862 4.350 -0.000 0.000 0.311 74 T C -0.111 174.451 174.700 -0.230 0.000 1.033 74 T CA -0.225 61.735 62.100 -0.232 0.000 0.991 74 T CB 0.084 68.858 68.868 -0.156 0.000 0.981 74 T HN 0.439 nan 8.240 nan 0.000 0.457 75 I N 3.059 123.456 120.570 -0.288 0.000 2.379 75 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 75 I C 1.901 177.832 176.117 -0.310 0.000 1.063 75 I CA -0.457 60.592 61.300 -0.418 0.000 1.351 75 I CB 1.020 38.770 38.000 -0.417 0.000 1.410 75 I HN 0.639 nan 8.210 nan 0.000 0.505 76 S N 6.344 121.859 115.700 -0.309 0.000 2.456 76 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 76 S C 0.610 175.109 174.600 -0.169 0.000 1.046 76 S CA 1.614 59.694 58.200 -0.200 0.000 1.175 76 S CB -0.479 62.616 63.200 -0.176 0.000 1.129 76 S HN 0.895 nan 8.310 nan 0.000 0.420 77 N N 0.389 118.985 118.700 -0.174 0.000 2.581 77 N HA 0.409 5.149 4.740 -0.000 0.000 0.279 77 N C -0.966 174.473 175.510 -0.119 0.000 1.124 77 N CA -0.720 52.256 53.050 -0.122 0.000 0.833 77 N CB 0.970 39.406 38.487 -0.085 0.000 1.338 77 N HN 0.375 nan 8.380 nan 0.000 0.533 78 L N 1.141 122.303 121.223 -0.103 0.000 2.715 78 L HA -0.199 4.141 4.340 -0.000 0.000 0.317 78 L C 0.588 177.433 176.870 -0.042 0.000 1.263 78 L CA 1.096 55.896 54.840 -0.066 0.000 0.860 78 L CB 0.015 42.056 42.059 -0.029 0.000 1.103 78 L HN 0.683 nan 8.230 nan 0.000 0.522 79 E N 3.298 123.488 120.200 -0.016 0.000 2.450 79 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 79 E C -1.955 174.662 176.600 0.028 0.000 0.967 79 E CA -1.478 54.925 56.400 0.004 0.000 0.818 79 E CB 1.597 31.302 29.700 0.008 0.000 1.401 79 E HN 0.311 nan 8.360 nan 0.000 0.450 80 P HA -0.043 nan 4.420 nan 0.000 0.233 80 P C 0.236 177.565 177.300 0.048 0.000 1.167 80 P CA 1.065 64.185 63.100 0.034 0.000 0.770 80 P CB 0.408 32.122 31.700 0.023 0.000 0.837 81 E N -0.258 119.981 120.200 0.064 0.000 2.474 81 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 81 E C 1.091 177.765 176.600 0.123 0.000 1.041 81 E CA 0.402 56.849 56.400 0.080 0.000 0.874 81 E CB -0.502 29.249 29.700 0.086 0.000 0.914 81 E HN 0.208 nan 8.360 nan 0.000 0.498 82 D N 0.539 121.030 120.400 0.151 0.000 2.323 82 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 82 D C 0.441 176.883 176.300 0.236 0.000 0.973 82 D CA 0.320 54.474 54.000 0.256 0.000 0.874 82 D CB 0.164 41.088 40.800 0.206 0.000 0.930 82 D HN 0.205 nan 8.370 nan 0.000 0.521 83 I N 1.588 122.239 120.570 0.136 0.000 2.397 83 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 83 I C 0.413 176.567 176.117 0.063 0.000 1.125 83 I CA 0.017 61.386 61.300 0.114 0.000 1.961 83 I CB -1.425 36.623 38.000 0.079 0.000 1.508 83 I HN -0.174 nan 8.210 nan 0.000 0.886 84 A N 3.045 125.876 122.820 0.019 0.000 2.588 84 A HA 0.677 4.997 4.320 -0.000 0.000 0.290 84 A C 0.064 177.514 177.584 -0.224 0.000 1.136 84 A CA -0.535 51.447 52.037 -0.090 0.000 0.681 84 A CB 0.881 19.804 19.000 -0.127 0.000 1.282 84 A HN 0.316 nan 8.150 nan 0.000 0.421 85 T N 0.870 115.321 114.554 -0.171 0.000 2.937 85 T HA 0.388 4.738 4.350 -0.000 0.000 0.316 85 T C -0.950 173.524 174.700 -0.376 0.000 1.079 85 T CA 1.300 63.297 62.100 -0.172 0.000 1.131 85 T CB -0.294 68.541 68.868 -0.056 0.000 1.000 85 T HN 0.327 nan 8.240 nan 0.000 0.549 86 Y N 0.577 120.823 120.300 -0.089 0.000 2.409 86 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 86 Y C -0.610 175.236 175.900 -0.090 0.000 0.973 86 Y CA -0.992 57.131 58.100 0.038 0.000 1.064 86 Y CB 1.621 40.139 38.460 0.096 0.000 1.207 86 Y HN 0.577 nan 8.280 nan 0.000 0.452 87 Y N 1.472 122.067 120.300 0.491 0.000 2.462 87 Y HA 0.564 5.114 4.550 -0.000 0.000 0.346 87 Y C -0.389 175.714 175.900 0.338 0.000 0.976 87 Y CA -1.321 57.011 58.100 0.387 0.000 1.044 87 Y CB 1.741 40.342 38.460 0.235 0.000 1.230 87 Y HN 0.714 nan 8.280 nan 0.000 0.455 88 c N 2.313 121.025 118.600 0.186 0.000 2.369 88 c HA 0.703 5.273 4.570 -0.000 0.000 0.322 88 c C -0.793 173.241 174.090 -0.093 0.000 1.258 88 c CA -0.738 55.317 56.329 -0.456 0.000 1.487 88 c CB 1.006 42.752 42.510 -1.274 0.000 2.165 88 c HN 0.855 nan 8.230 nan 0.000 0.483 89 Q N 3.441 123.141 119.800 -0.167 0.000 2.337 89 Q HA 0.388 4.728 4.340 -0.000 0.000 0.266 89 Q C -1.214 174.555 176.000 -0.384 0.000 1.023 89 Q CA -0.016 55.623 55.803 -0.272 0.000 0.829 89 Q CB 1.982 30.593 28.738 -0.211 0.000 1.306 89 Q HN 0.937 nan 8.270 nan 0.000 0.449 90 Q N 4.359 123.930 119.800 -0.381 0.000 2.314 90 Q HA 0.129 4.469 4.340 -0.000 0.000 0.259 90 Q C -1.712 174.097 176.000 -0.318 0.000 0.951 90 Q CA -0.400 55.242 55.803 -0.267 0.000 0.909 90 Q CB 0.512 29.123 28.738 -0.212 0.000 1.236 90 Q HN 0.788 nan 8.270 nan 0.000 0.444 91 Y N 1.700 121.693 120.300 -0.513 0.000 2.557 91 Y HA 0.488 5.038 4.550 -0.000 0.000 0.352 91 Y C 0.301 176.060 175.900 -0.235 0.000 0.918 91 Y CA -0.641 57.055 58.100 -0.673 0.000 1.232 91 Y CB 0.644 38.526 38.460 -0.964 0.000 1.235 91 Y HN 0.460 nan 8.280 nan 0.000 0.596 92 S N 1.336 116.883 115.700 -0.256 0.000 2.539 92 S HA 0.243 4.713 4.470 -0.000 0.000 0.221 92 S C -0.071 174.494 174.600 -0.058 0.000 0.987 92 S CA -0.145 57.908 58.200 -0.245 0.000 0.929 92 S CB 0.094 63.270 63.200 -0.040 0.000 0.832 92 S HN 0.591 nan 8.310 nan 0.000 0.492 93 K N 0.452 120.888 120.400 0.059 0.000 2.545 93 K HA 0.165 4.485 4.320 -0.000 0.000 0.287 93 K C -1.691 175.035 176.600 0.210 0.000 1.074 93 K CA -0.487 55.894 56.287 0.157 0.000 1.048 93 K CB -0.193 32.358 32.500 0.086 0.000 1.384 93 K HN 0.015 nan 8.250 nan 0.000 0.440 94 F N 4.059 124.033 119.950 0.040 0.000 2.553 94 F HA 0.200 4.727 4.527 -0.000 0.000 0.356 94 F C -1.255 174.530 175.800 -0.025 0.000 1.142 94 F CA -1.185 56.779 58.000 -0.061 0.000 1.322 94 F CB -0.027 38.830 39.000 -0.238 0.000 1.126 94 F HN 0.359 nan 8.300 nan 0.000 0.599 95 P HA -0.033 nan 4.420 nan 0.000 0.276 95 P C -0.656 176.679 177.300 0.058 0.000 1.230 95 P CA -0.399 62.748 63.100 0.079 0.000 0.776 95 P CB 0.493 32.229 31.700 0.060 0.000 0.888 96 W N 2.238 123.370 121.300 -0.280 0.000 2.137 96 W HA 0.269 4.929 4.660 -0.000 0.000 0.344 96 W C 0.780 177.088 176.519 -0.352 0.000 1.286 96 W CA 0.362 57.462 57.345 -0.409 0.000 1.240 96 W CB -0.137 29.007 29.460 -0.527 0.000 1.141 96 W HN 0.356 nan 8.180 nan 0.000 0.579 97 T N 0.013 114.426 114.554 -0.234 0.000 2.923 97 T HA 0.706 5.056 4.350 -0.000 0.000 0.311 97 T C -1.050 173.409 174.700 -0.401 0.000 1.183 97 T CA -0.862 61.094 62.100 -0.239 0.000 1.020 97 T CB 1.411 70.241 68.868 -0.064 0.000 1.165 97 T HN 0.036 nan 8.240 nan 0.000 0.482 98 F N 0.331 120.303 119.950 0.037 0.000 2.541 98 F HA 0.770 5.297 4.527 -0.000 0.000 0.331 98 F C 1.433 177.291 175.800 0.096 0.000 1.057 98 F CA -0.519 57.521 58.000 0.066 0.000 0.975 98 F CB 1.179 40.246 39.000 0.111 0.000 1.246 98 F HN 0.981 nan 8.300 nan 0.000 0.484 99 G N -0.009 108.993 108.800 0.336 0.000 2.467 99 G HA2 0.359 4.319 3.960 -0.000 0.000 0.243 99 G HA3 0.359 4.319 3.960 -0.000 0.000 0.243 99 G C 0.868 175.932 174.900 0.273 0.000 1.521 99 G CA -0.008 45.222 45.100 0.218 0.000 1.055 99 G HN 0.923 nan 8.290 nan 0.000 0.553 100 G N -1.747 107.155 108.800 0.170 0.000 3.377 100 G HA2 0.554 4.514 3.960 -0.000 0.000 0.257 100 G HA3 0.554 4.514 3.960 -0.000 0.000 0.257 100 G C 0.736 175.642 174.900 0.010 0.000 1.038 100 G CA 0.813 46.005 45.100 0.154 0.000 0.809 100 G HN 1.900 nan 8.290 nan 0.000 0.526 101 G N -0.556 108.122 108.800 -0.204 0.000 2.731 101 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 101 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 101 G C -0.478 174.291 174.900 -0.219 0.000 1.395 101 G CA -0.211 44.487 45.100 -0.669 0.000 0.870 101 G HN 0.654 nan 8.290 nan 0.000 0.591 102 T N 2.638 117.121 114.554 -0.119 0.000 2.892 102 T HA 0.418 4.768 4.350 -0.000 0.000 0.311 102 T C 0.361 175.100 174.700 0.065 0.000 1.033 102 T CA -0.653 61.461 62.100 0.024 0.000 0.991 102 T CB 1.045 69.972 68.868 0.097 0.000 0.981 102 T HN 0.644 nan 8.240 nan 0.000 0.457 103 K N 2.503 122.921 120.400 0.031 0.000 2.412 103 K HA 0.230 4.550 4.320 -0.000 0.000 0.284 103 K C -0.426 176.236 176.600 0.102 0.000 1.046 103 K CA -0.506 55.813 56.287 0.053 0.000 0.999 103 K CB 0.408 32.934 32.500 0.043 0.000 0.941 103 K HN 0.283 nan 8.250 nan 0.000 0.474 104 L N 4.890 126.199 121.223 0.143 0.000 2.264 104 L HA 0.206 4.546 4.340 -0.000 0.000 0.287 104 L C -0.380 176.565 176.870 0.126 0.000 1.039 104 L CA 0.313 55.251 54.840 0.163 0.000 0.829 104 L CB 0.586 42.811 42.059 0.276 0.000 1.211 104 L HN 0.603 nan 8.230 nan 0.000 0.427 105 E N 4.301 124.572 120.200 0.117 0.000 2.405 105 E HA 0.554 4.904 4.350 -0.000 0.000 0.249 105 E C -0.967 175.713 176.600 0.133 0.000 1.028 105 E CA -0.988 55.488 56.400 0.127 0.000 0.897 105 E CB 1.769 31.564 29.700 0.158 0.000 1.262 105 E HN 0.551 nan 8.360 nan 0.000 0.442 106 I N 0.180 120.845 120.570 0.159 0.000 2.382 106 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 106 I C -0.427 175.843 176.117 0.254 0.000 1.007 106 I CA -1.217 60.179 61.300 0.160 0.000 1.142 106 I CB 1.044 39.113 38.000 0.116 0.000 1.289 106 I HN 0.059 nan 8.210 nan 0.000 0.453 107 K N 5.753 126.280 120.400 0.211 0.000 2.447 107 K HA 0.193 4.513 4.320 -0.000 0.000 0.281 107 K C -0.417 176.215 176.600 0.054 0.000 1.031 107 K CA 0.384 56.800 56.287 0.215 0.000 1.019 107 K CB 0.348 32.912 32.500 0.108 0.000 0.918 107 K HN 0.656 nan 8.250 nan 0.000 0.476 108 R N 3.139 123.499 120.500 -0.234 0.000 2.574 108 R HA 0.439 4.779 4.340 -0.000 0.000 0.288 108 R C -1.154 174.710 176.300 -0.727 0.000 1.004 108 R CA -0.675 55.199 56.100 -0.377 0.000 0.895 108 R CB 1.484 31.729 30.300 -0.091 0.000 1.191 108 R HN 0.755 nan 8.270 nan 0.000 0.444 109 A N 3.903 126.519 122.820 -0.339 0.000 2.581 109 A HA -0.073 4.247 4.320 -0.000 0.000 0.257 109 A C -0.514 176.908 177.584 -0.270 0.000 1.022 109 A CA 0.551 52.438 52.037 -0.251 0.000 0.812 109 A CB -0.560 18.371 19.000 -0.115 0.000 0.918 109 A HN 0.729 nan 8.150 nan 0.000 0.516 110 D N 1.219 121.492 120.400 -0.211 0.000 2.571 110 D HA 0.374 5.014 4.640 -0.000 0.000 0.231 110 D C 0.339 176.700 176.300 0.101 0.000 1.133 110 D CA 1.620 55.635 54.000 0.025 0.000 0.862 110 D CB 0.412 41.301 40.800 0.148 0.000 1.179 110 D HN 0.840 nan 8.370 nan 0.000 0.474 111 A N 0.984 123.924 122.820 0.200 0.000 2.498 111 A HA 0.785 5.104 4.320 -0.000 0.000 0.298 111 A C -0.783 176.850 177.584 0.082 0.000 1.075 111 A CA -0.725 51.389 52.037 0.127 0.000 0.714 111 A CB 1.660 20.728 19.000 0.114 0.000 1.299 111 A HN 0.652 nan 8.150 nan 0.000 0.407 112 A N 1.978 124.815 122.820 0.028 0.000 2.293 112 A HA 0.809 5.129 4.320 -0.000 0.000 0.302 112 A C -2.453 175.126 177.584 -0.008 0.000 1.119 112 A CA -1.801 50.195 52.037 -0.069 0.000 0.823 112 A CB -0.075 18.921 19.000 -0.007 0.000 1.097 112 A HN 0.609 nan 8.150 nan 0.000 0.491 113 P HA 0.041 nan 4.420 nan 0.000 0.260 113 P C -0.308 177.041 177.300 0.082 0.000 1.207 113 P CA 0.459 63.612 63.100 0.089 0.000 0.780 113 P CB -0.007 31.662 31.700 -0.052 0.000 0.789 114 T N 3.676 118.302 114.554 0.121 0.000 4.104 114 T HA 0.147 4.497 4.350 -0.000 0.000 0.285 114 T C 0.906 175.674 174.700 0.114 0.000 1.346 114 T CA -0.301 61.855 62.100 0.095 0.000 1.158 114 T CB -0.739 68.183 68.868 0.090 0.000 1.290 114 T HN 0.144 nan 8.240 nan 0.000 0.975 115 V N 2.325 122.289 119.914 0.082 0.000 3.209 115 V HA 0.145 4.265 4.120 -0.000 0.000 0.305 115 V C 0.636 176.783 176.094 0.088 0.000 1.127 115 V CA 0.219 62.564 62.300 0.075 0.000 1.235 115 V CB 0.582 32.411 31.823 0.010 0.000 0.987 115 V HN 0.806 nan 8.190 nan 0.000 0.499 116 S N 2.635 118.396 115.700 0.102 0.000 2.582 116 S HA 0.523 4.993 4.470 -0.000 0.000 0.287 116 S C -0.898 173.730 174.600 0.047 0.000 1.146 116 S CA -0.444 57.809 58.200 0.088 0.000 0.941 116 S CB 1.440 64.843 63.200 0.339 0.000 1.115 116 S HN 0.658 nan 8.310 nan 0.000 0.458 117 I N 2.438 122.899 120.570 -0.182 0.000 2.693 117 I HA 0.877 5.047 4.170 -0.000 0.000 0.303 117 I C -1.852 173.997 176.117 -0.447 0.000 1.025 117 I CA -0.648 60.593 61.300 -0.098 0.000 1.086 117 I CB 0.979 38.982 38.000 0.005 0.000 1.268 117 I HN 0.561 nan 8.210 nan 0.000 0.440 118 F N 5.048 124.891 119.950 -0.179 0.000 2.588 118 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 118 F C -2.402 173.112 175.800 -0.477 0.000 1.069 118 F CA -2.091 55.724 58.000 -0.309 0.000 0.931 118 F CB 1.465 40.328 39.000 -0.228 0.000 1.260 118 F HN 0.237 nan 8.300 nan 0.000 0.465 119 P HA 0.319 nan 4.420 nan 0.000 0.290 119 P C -2.643 174.532 177.300 -0.208 0.000 1.276 119 P CA -1.617 61.202 63.100 -0.469 0.000 0.808 119 P CB 0.519 31.968 31.700 -0.419 0.000 0.966 120 P HA -0.026 nan 4.420 nan 0.000 0.252 120 P C 0.209 177.397 177.300 -0.188 0.000 1.183 120 P CA 0.489 63.408 63.100 -0.301 0.000 0.973 120 P CB -0.259 31.076 31.700 -0.607 0.000 0.990 121 S N 3.264 118.894 115.700 -0.116 0.000 2.817 121 S HA -0.130 4.340 4.470 -0.000 0.000 0.333 121 S C 1.881 176.445 174.600 -0.060 0.000 1.227 121 S CA 0.593 58.753 58.200 -0.067 0.000 1.027 121 S CB 0.062 63.229 63.200 -0.054 0.000 0.732 121 S HN 0.506 nan 8.310 nan 0.000 0.499 122 S N 4.033 119.715 115.700 -0.029 0.000 2.422 122 S HA -0.279 4.191 4.470 -0.000 0.000 0.248 122 S C 1.530 176.119 174.600 -0.018 0.000 1.069 122 S CA 2.519 60.712 58.200 -0.012 0.000 1.214 122 S CB -0.917 62.285 63.200 0.004 0.000 1.122 122 S HN 0.900 nan 8.310 nan 0.000 0.432 123 E N 0.941 121.129 120.200 -0.019 0.000 2.114 123 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 123 E C 2.244 178.827 176.600 -0.029 0.000 1.008 123 E CA 1.703 58.092 56.400 -0.019 0.000 0.810 123 E CB -0.456 29.233 29.700 -0.018 0.000 0.739 123 E HN 0.763 nan 8.360 nan 0.000 0.456 124 Q N 0.310 120.082 119.800 -0.047 0.000 2.061 124 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 124 Q C 2.070 178.035 176.000 -0.057 0.000 0.984 124 Q CA 1.455 57.221 55.803 -0.062 0.000 0.846 124 Q CB -0.110 28.571 28.738 -0.095 0.000 0.902 124 Q HN 0.354 nan 8.270 nan 0.000 0.421 125 L N -0.264 120.923 121.223 -0.060 0.000 2.156 125 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 125 L C 2.386 179.257 176.870 0.003 0.000 1.095 125 L CA 1.179 56.000 54.840 -0.031 0.000 0.770 125 L CB -0.486 41.561 42.059 -0.020 0.000 0.914 125 L HN 0.211 nan 8.230 nan 0.000 0.439 126 T N -0.946 113.607 114.554 -0.001 0.000 2.849 126 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 126 T C 1.825 176.528 174.700 0.005 0.000 1.066 126 T CA 1.567 63.671 62.100 0.007 0.000 1.130 126 T CB -0.053 68.816 68.868 0.002 0.000 0.864 126 T HN 0.269 nan 8.240 nan 0.000 0.481 127 S N -0.534 115.164 115.700 -0.003 0.000 2.540 127 S HA 0.430 4.900 4.470 -0.000 0.000 0.218 127 S C 1.528 176.128 174.600 0.000 0.000 0.977 127 S CA 0.275 58.473 58.200 -0.003 0.000 0.918 127 S CB 0.699 63.893 63.200 -0.010 0.000 0.806 127 S HN 0.676 nan 8.310 nan 0.000 0.496 128 G N 0.961 109.764 108.800 0.005 0.000 2.134 128 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 128 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 128 G C 0.096 175.000 174.900 0.006 0.000 0.993 128 G CA -0.390 44.719 45.100 0.014 0.000 0.669 128 G HN 0.824 nan 8.290 nan 0.000 0.519 129 G N -0.877 107.912 108.800 -0.017 0.000 2.542 129 G HA2 0.879 4.839 3.960 -0.000 0.000 0.311 129 G HA3 0.879 4.839 3.960 -0.000 0.000 0.311 129 G C -0.496 174.352 174.900 -0.086 0.000 1.298 129 G CA 0.103 45.180 45.100 -0.038 0.000 0.973 129 G HN 1.624 nan 8.290 nan 0.000 0.487 130 A N 1.518 124.274 122.820 -0.107 0.000 2.375 130 A HA 0.808 5.128 4.320 -0.000 0.000 0.291 130 A C -0.056 177.398 177.584 -0.217 0.000 1.160 130 A CA -0.480 51.422 52.037 -0.226 0.000 0.747 130 A CB 1.319 20.144 19.000 -0.291 0.000 1.170 130 A HN 0.734 nan 8.150 nan 0.000 0.458 131 S N 0.233 115.796 115.700 -0.228 0.000 2.664 131 S HA 0.733 5.203 4.470 -0.000 0.000 0.304 131 S C -0.504 173.968 174.600 -0.213 0.000 1.099 131 S CA -0.565 57.510 58.200 -0.209 0.000 1.003 131 S CB 1.810 64.910 63.200 -0.165 0.000 1.092 131 S HN 0.742 nan 8.310 nan 0.000 0.525 132 V N 2.535 122.335 119.914 -0.191 0.000 2.439 132 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 132 V C -0.295 175.854 176.094 0.092 0.000 1.008 132 V CA -0.633 61.655 62.300 -0.021 0.000 0.846 132 V CB 1.186 33.074 31.823 0.110 0.000 1.031 132 V HN 0.713 nan 8.190 nan 0.000 0.441 133 V N 2.371 122.290 119.914 0.008 0.000 3.096 133 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 133 V C 0.416 176.523 176.094 0.021 0.000 1.088 133 V CA -0.137 62.090 62.300 -0.122 0.000 1.129 133 V CB 1.470 33.008 31.823 -0.475 0.000 1.014 133 V HN 0.974 nan 8.190 nan 0.000 0.486 134 c N 5.097 123.596 118.600 -0.168 0.000 3.140 134 c HA 0.480 5.050 4.570 -0.000 0.000 0.374 134 c C -0.939 173.073 174.090 -0.130 0.000 1.055 134 c CA -0.909 55.374 56.329 -0.078 0.000 1.315 134 c CB -0.920 41.601 42.510 0.018 0.000 1.732 134 c HN 0.597 nan 8.230 nan 0.000 0.532 135 F N 5.313 125.371 119.950 0.180 0.000 2.410 135 F HA 0.635 5.162 4.527 -0.000 0.000 0.348 135 F C 0.184 176.050 175.800 0.110 0.000 1.106 135 F CA -0.738 57.331 58.000 0.114 0.000 1.163 135 F CB 0.790 39.851 39.000 0.101 0.000 1.129 135 F HN 0.267 nan 8.300 nan 0.000 0.516 136 L N 5.219 126.629 121.223 0.312 0.000 2.294 136 L HA 0.397 4.737 4.340 -0.000 0.000 0.283 136 L C -0.390 176.703 176.870 0.371 0.000 1.015 136 L CA -0.408 54.601 54.840 0.282 0.000 0.831 136 L CB 0.657 42.840 42.059 0.206 0.000 1.217 136 L HN 0.481 nan 8.230 nan 0.000 0.420 137 N N 3.275 122.146 118.700 0.285 0.000 2.319 137 N HA 0.354 5.094 4.740 -0.000 0.000 0.305 137 N C -0.059 175.515 175.510 0.106 0.000 1.103 137 N CA -0.593 52.555 53.050 0.163 0.000 0.815 137 N CB 1.761 40.302 38.487 0.090 0.000 1.288 137 N HN 0.489 nan 8.380 nan 0.000 0.493 138 N N 0.133 118.797 118.700 -0.061 0.000 2.678 138 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 138 N C -0.306 175.179 175.510 -0.041 0.000 1.119 138 N CA 0.665 53.657 53.050 -0.097 0.000 0.718 138 N CB -1.408 37.067 38.487 -0.020 0.000 1.060 138 N HN 0.482 nan 8.380 nan 0.000 0.552 139 F N -0.241 119.761 119.950 0.088 0.000 2.399 139 F HA 0.621 5.148 4.527 -0.000 0.000 0.313 139 F C 0.147 176.080 175.800 0.221 0.000 1.202 139 F CA -0.945 57.070 58.000 0.025 0.000 1.192 139 F CB 0.414 39.310 39.000 -0.173 0.000 1.256 139 F HN 0.051 nan 8.300 nan 0.000 0.558 140 Y N 1.287 121.820 120.300 0.389 0.000 2.442 140 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 140 Y C -2.886 173.363 175.900 0.583 0.000 1.100 140 Y CA -2.441 55.919 58.100 0.433 0.000 1.034 140 Y CB 2.378 40.994 38.460 0.262 0.000 1.285 140 Y HN 0.421 nan 8.280 nan 0.000 0.440 141 P HA 0.248 nan 4.420 nan 0.000 0.312 141 P C -0.214 177.106 177.300 0.034 0.000 1.308 141 P CA -0.210 62.831 63.100 -0.099 0.000 0.743 141 P CB 0.983 32.644 31.700 -0.065 0.000 1.364 142 K N -0.165 119.951 120.400 -0.473 0.000 2.002 142 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 142 K C -0.009 176.653 176.600 0.103 0.000 1.048 142 K CA 1.382 57.497 56.287 -0.288 0.000 0.930 142 K CB -1.274 30.804 32.500 -0.704 0.000 0.714 142 K HN 0.398 nan 8.250 nan 0.000 0.438 143 D N 2.372 122.742 120.400 -0.049 0.000 2.668 143 D HA -0.064 4.576 4.640 -0.000 0.000 0.285 143 D C 0.088 176.355 176.300 -0.055 0.000 1.492 143 D CA 0.764 54.736 54.000 -0.046 0.000 1.237 143 D CB -0.079 40.666 40.800 -0.092 0.000 1.153 143 D HN 0.245 nan 8.370 nan 0.000 0.571 144 I N 1.203 121.780 120.570 0.013 0.000 3.133 144 I HA 0.309 4.479 4.170 -0.000 0.000 0.311 144 I C -0.402 175.734 176.117 0.031 0.000 1.072 144 I CA -1.012 60.250 61.300 -0.063 0.000 1.015 144 I CB 2.295 40.086 38.000 -0.348 0.000 1.233 144 I HN 0.044 nan 8.210 nan 0.000 0.473 145 N N 2.045 120.747 118.700 0.003 0.000 2.572 145 N HA 0.346 5.086 4.740 -0.000 0.000 0.287 145 N C -1.440 174.083 175.510 0.022 0.000 1.136 145 N CA -0.281 52.798 53.050 0.049 0.000 0.900 145 N CB 1.530 40.035 38.487 0.030 0.000 1.484 145 N HN 0.182 nan 8.380 nan 0.000 0.526 146 V N 2.476 122.424 119.914 0.057 0.000 3.170 146 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 146 V C 0.117 176.229 176.094 0.030 0.000 1.071 146 V CA -0.400 61.905 62.300 0.008 0.000 1.063 146 V CB 1.619 33.472 31.823 0.050 0.000 1.123 146 V HN 0.640 nan 8.190 nan 0.000 0.464 147 K N 1.384 121.741 120.400 -0.072 0.000 2.571 147 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 147 K C -2.422 174.090 176.600 -0.146 0.000 0.956 147 K CA -0.546 55.736 56.287 -0.009 0.000 0.822 147 K CB 1.451 33.939 32.500 -0.020 0.000 1.286 147 K HN 0.601 nan 8.250 nan 0.000 0.439 148 W N 4.815 126.129 121.300 0.023 0.000 2.294 148 W HA 0.410 5.070 4.660 -0.000 0.000 0.314 148 W C -0.385 176.144 176.519 0.016 0.000 1.044 148 W CA -0.522 56.840 57.345 0.029 0.000 1.284 148 W CB 1.375 30.858 29.460 0.038 0.000 1.231 148 W HN 0.202 nan 8.180 nan 0.000 0.419 149 K N 5.032 125.507 120.400 0.125 0.000 2.307 149 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 149 K C -0.589 176.036 176.600 0.042 0.000 0.973 149 K CA -0.793 55.530 56.287 0.060 0.000 0.846 149 K CB 1.850 34.346 32.500 -0.006 0.000 1.100 149 K HN 0.351 nan 8.250 nan 0.000 0.438 150 I N 2.686 123.249 120.570 -0.012 0.000 2.330 150 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 150 I C -0.438 175.551 176.117 -0.215 0.000 1.001 150 I CA -0.647 60.557 61.300 -0.160 0.000 1.193 150 I CB 0.911 38.760 38.000 -0.251 0.000 1.345 150 I HN 0.634 nan 8.210 nan 0.000 0.461 151 D N 6.076 126.336 120.400 -0.233 0.000 2.803 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 151 D C 1.221 177.465 176.300 -0.093 0.000 1.182 151 D CA 1.229 55.137 54.000 -0.153 0.000 0.726 151 D CB -0.642 40.095 40.800 -0.105 0.000 0.987 151 D HN 1.154 nan 8.370 nan 0.000 0.412 152 G N 0.254 109.006 108.800 -0.079 0.000 3.718 152 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.224 152 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.224 152 G C 0.533 175.412 174.900 -0.034 0.000 1.328 152 G CA 0.717 45.788 45.100 -0.049 0.000 0.974 152 G HN 0.766 nan 8.290 nan 0.000 0.579 153 S N 2.337 118.015 115.700 -0.037 0.000 2.555 153 S HA 0.357 4.827 4.470 -0.000 0.000 0.293 153 S C 0.481 175.077 174.600 -0.008 0.000 1.248 153 S CA 0.539 58.727 58.200 -0.021 0.000 1.096 153 S CB 1.194 64.380 63.200 -0.024 0.000 0.881 153 S HN 0.703 nan 8.310 nan 0.000 0.498 154 E N 1.620 121.830 120.200 0.016 0.000 2.438 154 E HA 0.092 4.441 4.350 -0.000 0.000 0.261 154 E C 0.218 176.852 176.600 0.055 0.000 1.103 154 E CA -0.092 56.337 56.400 0.049 0.000 0.959 154 E CB 0.465 30.195 29.700 0.051 0.000 0.958 154 E HN 0.452 nan 8.360 nan 0.000 0.447 155 R N 1.235 121.794 120.500 0.099 0.000 2.621 155 R HA 0.139 4.479 4.340 -0.000 0.000 0.292 155 R C 0.070 176.415 176.300 0.076 0.000 0.969 155 R CA -0.293 55.854 56.100 0.078 0.000 0.887 155 R CB 1.193 31.546 30.300 0.088 0.000 1.180 155 R HN 0.480 nan 8.270 nan 0.000 0.450 156 Q N 1.056 120.881 119.800 0.042 0.000 2.514 156 Q HA 0.244 4.584 4.340 -0.000 0.000 0.208 156 Q C -0.197 175.806 176.000 0.005 0.000 0.938 156 Q CA 0.586 56.410 55.803 0.035 0.000 0.892 156 Q CB 0.041 28.799 28.738 0.033 0.000 1.050 156 Q HN 0.533 nan 8.270 nan 0.000 0.595 157 N N 0.630 119.328 118.700 -0.002 0.000 2.492 157 N HA 0.169 4.909 4.740 -0.000 0.000 0.260 157 N C 0.899 176.374 175.510 -0.058 0.000 1.215 157 N CA 1.428 54.467 53.050 -0.020 0.000 0.923 157 N CB 0.985 39.468 38.487 -0.006 0.000 1.092 157 N HN 0.496 nan 8.380 nan 0.000 0.448 158 G N 0.221 108.973 108.800 -0.079 0.000 2.217 158 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 158 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 158 G C 0.019 174.782 174.900 -0.229 0.000 0.990 158 G CA 0.051 45.069 45.100 -0.136 0.000 0.627 158 G HN 0.486 nan 8.290 nan 0.000 0.522 159 V N 1.841 121.626 119.914 -0.216 0.000 2.555 159 V HA 0.654 4.774 4.120 -0.000 0.000 0.286 159 V C 0.803 176.812 176.094 -0.143 0.000 1.044 159 V CA 0.162 62.294 62.300 -0.280 0.000 1.026 159 V CB 1.468 33.197 31.823 -0.156 0.000 0.981 159 V HN 0.371 nan 8.190 nan 0.000 0.480 160 L N 4.616 125.749 121.223 -0.151 0.000 2.359 160 L HA 0.689 5.028 4.340 -0.000 0.000 0.256 160 L C -0.447 176.411 176.870 -0.020 0.000 1.026 160 L CA -0.647 54.163 54.840 -0.049 0.000 0.828 160 L CB 2.621 44.640 42.059 -0.066 0.000 1.406 160 L HN 0.643 nan 8.230 nan 0.000 0.413 161 N N 0.026 118.729 118.700 0.004 0.000 2.591 161 N HA 0.451 5.191 4.740 -0.000 0.000 0.263 161 N C -1.849 173.548 175.510 -0.188 0.000 1.308 161 N CA -0.453 52.486 53.050 -0.185 0.000 0.837 161 N CB 2.477 40.824 38.487 -0.234 0.000 1.548 161 N HN 0.415 nan 8.380 nan 0.000 0.493 162 S N 0.823 116.228 115.700 -0.492 0.000 2.603 162 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 162 S C -1.667 172.789 174.600 -0.240 0.000 1.168 162 S CA -0.712 57.421 58.200 -0.112 0.000 0.963 162 S CB 0.766 63.970 63.200 0.007 0.000 1.078 162 S HN 0.466 nan 8.310 nan 0.000 0.477 163 W N 2.340 123.721 121.300 0.135 0.000 2.578 163 W HA 0.551 5.210 4.660 -0.000 0.000 0.364 163 W C 0.511 177.105 176.519 0.125 0.000 1.144 163 W CA -0.767 56.679 57.345 0.169 0.000 1.242 163 W CB 1.686 31.256 29.460 0.182 0.000 1.382 163 W HN 0.761 nan 8.180 nan 0.000 0.625 164 T N -1.987 112.768 114.554 0.335 0.000 2.926 164 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 164 T C -0.376 174.422 174.700 0.163 0.000 1.054 164 T CA -0.809 61.390 62.100 0.165 0.000 1.015 164 T CB 2.214 71.102 68.868 0.033 0.000 1.167 164 T HN 0.165 nan 8.240 nan 0.000 0.526 165 D N 0.771 121.198 120.400 0.045 0.000 2.377 165 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 165 D C 0.186 176.330 176.300 -0.261 0.000 1.196 165 D CA -0.267 53.729 54.000 -0.008 0.000 0.962 165 D CB 0.672 41.464 40.800 -0.014 0.000 1.127 165 D HN 0.651 nan 8.370 nan 0.000 0.471 166 Q N 1.124 120.678 119.800 -0.411 0.000 2.274 166 Q HA -0.055 4.285 4.340 -0.000 0.000 0.280 166 Q C -0.221 175.534 176.000 -0.408 0.000 1.047 166 Q CA -0.017 55.293 55.803 -0.822 0.000 0.907 166 Q CB 0.567 29.009 28.738 -0.493 0.000 1.171 166 Q HN 0.320 nan 8.270 nan 0.000 0.381 167 D N 2.204 122.364 120.400 -0.400 0.000 2.417 167 D HA -0.058 4.582 4.640 -0.000 0.000 0.250 167 D C 0.644 176.857 176.300 -0.146 0.000 1.166 167 D CA 0.307 54.178 54.000 -0.215 0.000 0.881 167 D CB 0.990 41.678 40.800 -0.187 0.000 1.164 167 D HN 0.721 nan 8.370 nan 0.000 0.467 168 S N 3.295 118.938 115.700 -0.096 0.000 2.507 168 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 168 S C 1.233 175.810 174.600 -0.039 0.000 0.988 168 S CA 0.660 58.825 58.200 -0.057 0.000 0.944 168 S CB 0.216 63.392 63.200 -0.040 0.000 0.762 168 S HN 0.497 nan 8.310 nan 0.000 0.526 169 K N 1.357 121.729 120.400 -0.046 0.000 2.216 169 K HA 0.081 4.401 4.320 -0.000 0.000 0.207 169 K C 1.260 177.847 176.600 -0.021 0.000 1.041 169 K CA 0.883 57.152 56.287 -0.029 0.000 0.966 169 K CB -0.135 32.346 32.500 -0.031 0.000 0.955 169 K HN 0.430 nan 8.250 nan 0.000 0.468 170 D N 0.481 120.863 120.400 -0.031 0.000 2.342 170 D HA 0.015 4.654 4.640 -0.000 0.000 0.221 170 D C -0.489 175.819 176.300 0.012 0.000 1.101 170 D CA 0.042 54.035 54.000 -0.011 0.000 0.837 170 D CB 0.124 40.914 40.800 -0.017 0.000 0.938 170 D HN -0.040 nan 8.370 nan 0.000 0.508 171 S N -0.516 115.179 115.700 -0.008 0.000 3.486 171 S HA -0.180 4.290 4.470 -0.000 0.000 0.371 171 S C 0.491 175.130 174.600 0.066 0.000 1.001 171 S CA 1.083 59.301 58.200 0.029 0.000 1.164 171 S CB -2.535 60.754 63.200 0.149 0.000 0.911 171 S HN 0.867 nan 8.310 nan 0.000 0.472 172 T N -2.184 112.300 114.554 -0.117 0.000 2.888 172 T HA 0.798 5.148 4.350 -0.000 0.000 0.288 172 T C -0.712 173.686 174.700 -0.502 0.000 1.063 172 T CA -0.847 61.192 62.100 -0.100 0.000 1.010 172 T CB 1.305 70.159 68.868 -0.024 0.000 1.214 172 T HN 0.101 nan 8.240 nan 0.000 0.533 173 Y N -0.442 119.542 120.300 -0.525 0.000 2.587 173 Y HA 0.788 5.338 4.550 -0.000 0.000 0.337 173 Y C 0.612 175.949 175.900 -0.939 0.000 1.065 173 Y CA -0.990 56.735 58.100 -0.625 0.000 1.126 173 Y CB 2.318 40.456 38.460 -0.536 0.000 1.279 173 Y HN 0.911 nan 8.280 nan 0.000 0.489 174 S N 1.438 116.964 115.700 -0.291 0.000 2.732 174 S HA 0.773 5.243 4.470 -0.000 0.000 0.293 174 S C -1.387 173.319 174.600 0.176 0.000 1.159 174 S CA -1.007 57.149 58.200 -0.073 0.000 0.847 174 S CB 2.284 65.446 63.200 -0.064 0.000 1.169 174 S HN 0.632 nan 8.310 nan 0.000 0.501 175 M N 2.490 122.207 119.600 0.194 0.000 2.437 175 M HA 0.234 4.714 4.480 -0.000 0.000 0.203 175 M C -1.040 175.284 176.300 0.040 0.000 0.957 175 M CA -0.108 55.211 55.300 0.031 0.000 0.872 175 M CB 1.221 33.777 32.600 -0.073 0.000 2.556 175 M HN 0.733 nan 8.290 nan 0.000 0.428 176 S N 2.679 118.411 115.700 0.053 0.000 2.579 176 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 176 S C -0.423 174.164 174.600 -0.021 0.000 1.345 176 S CA 0.264 58.560 58.200 0.160 0.000 1.031 176 S CB 1.117 64.431 63.200 0.189 0.000 0.892 176 S HN 0.783 nan 8.310 nan 0.000 0.529 177 S N 2.067 117.794 115.700 0.044 0.000 2.649 177 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 177 S C -1.329 173.355 174.600 0.139 0.000 1.176 177 S CA -0.615 57.645 58.200 0.100 0.000 0.988 177 S CB 1.193 64.547 63.200 0.256 0.000 1.071 177 S HN 0.821 nan 8.310 nan 0.000 0.478 178 T N 4.587 119.103 114.554 -0.063 0.000 2.861 178 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 178 T C -1.109 173.258 174.700 -0.556 0.000 1.003 178 T CA -0.485 61.473 62.100 -0.238 0.000 0.977 178 T CB 1.389 70.163 68.868 -0.158 0.000 0.996 178 T HN 0.534 nan 8.240 nan 0.000 0.448 179 L N 3.825 124.547 121.223 -0.836 0.000 2.262 179 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 179 L C -0.137 176.480 176.870 -0.421 0.000 1.035 179 L CA -0.030 54.297 54.840 -0.854 0.000 0.820 179 L CB 0.785 42.112 42.059 -1.220 0.000 1.204 179 L HN 0.723 nan 8.230 nan 0.000 0.424 180 T N 5.427 119.807 114.554 -0.289 0.000 2.801 180 T HA 0.639 4.989 4.350 -0.000 0.000 0.306 180 T C -0.241 174.392 174.700 -0.113 0.000 1.020 180 T CA -0.497 61.497 62.100 -0.176 0.000 0.948 180 T CB 0.511 69.299 68.868 -0.133 0.000 0.962 180 T HN 0.167 nan 8.240 nan 0.000 0.465 181 L N 1.784 122.960 121.223 -0.079 0.000 2.271 181 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 181 L C 0.849 177.728 176.870 0.015 0.000 1.013 181 L CA -0.804 54.033 54.840 -0.005 0.000 0.820 181 L CB 0.891 42.988 42.059 0.063 0.000 1.352 181 L HN 0.454 nan 8.230 nan 0.000 0.443 182 T N -0.942 113.644 114.554 0.054 0.000 2.849 182 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 182 T C 1.037 175.801 174.700 0.106 0.000 1.004 182 T CA -0.576 61.559 62.100 0.057 0.000 1.021 182 T CB 1.107 70.008 68.868 0.056 0.000 1.013 182 T HN 0.549 nan 8.240 nan 0.000 0.527 183 K N 0.966 121.423 120.400 0.094 0.000 2.026 183 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 183 K C 1.795 178.502 176.600 0.179 0.000 1.048 183 K CA 2.281 58.657 56.287 0.148 0.000 0.929 183 K CB -0.393 32.167 32.500 0.099 0.000 0.713 183 K HN 0.767 nan 8.250 nan 0.000 0.439 184 D N -0.022 120.447 120.400 0.115 0.000 2.149 184 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 184 D C 1.801 178.169 176.300 0.113 0.000 0.990 184 D CA 1.558 55.614 54.000 0.093 0.000 0.839 184 D CB -0.269 40.567 40.800 0.060 0.000 0.948 184 D HN 0.471 nan 8.370 nan 0.000 0.460 185 E N -1.502 118.786 120.200 0.147 0.000 2.152 185 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 185 E C 1.744 178.521 176.600 0.294 0.000 0.983 185 E CA 0.358 56.876 56.400 0.197 0.000 0.818 185 E CB -0.274 29.535 29.700 0.180 0.000 0.758 185 E HN 0.459 nan 8.360 nan 0.000 0.467 186 Y N 1.580 121.987 120.300 0.177 0.000 2.163 186 Y HA -0.043 4.506 4.550 -0.000 0.000 0.288 186 Y C 1.278 177.338 175.900 0.267 0.000 1.136 186 Y CA 1.601 59.845 58.100 0.240 0.000 1.147 186 Y CB 0.106 38.625 38.460 0.098 0.000 0.987 186 Y HN -0.021 nan 8.280 nan 0.000 0.509 187 E N 0.394 120.630 120.200 0.060 0.000 2.382 187 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 187 E C 0.880 177.447 176.600 -0.054 0.000 1.125 187 E CA 0.038 56.408 56.400 -0.050 0.000 0.929 187 E CB -0.022 29.717 29.700 0.064 0.000 1.053 187 E HN 0.444 nan 8.360 nan 0.000 0.475 188 R N 0.059 120.535 120.500 -0.039 0.000 2.596 188 R HA 0.182 4.522 4.340 -0.000 0.000 0.369 188 R C -0.238 175.837 176.300 -0.375 0.000 1.042 188 R CA 0.011 56.025 56.100 -0.143 0.000 1.120 188 R CB 0.584 30.836 30.300 -0.080 0.000 1.353 188 R HN 0.083 nan 8.270 nan 0.000 0.564 189 H N -2.008 116.979 119.070 -0.139 0.000 3.014 189 H HA 0.148 4.704 4.556 -0.000 0.000 0.337 189 H C -0.513 174.615 175.328 -0.334 0.000 1.320 189 H CA -0.648 55.257 56.048 -0.238 0.000 1.128 189 H CB 1.760 31.342 29.762 -0.300 0.000 1.862 189 H HN -0.061 nan 8.280 nan 0.000 0.536 190 N N -0.234 118.320 118.700 -0.244 0.000 2.445 190 N HA -0.038 4.702 4.740 -0.000 0.000 0.204 190 N C -0.133 175.117 175.510 -0.434 0.000 1.098 190 N CA 0.271 53.164 53.050 -0.262 0.000 0.859 190 N CB 0.983 39.378 38.487 -0.152 0.000 1.249 190 N HN 0.296 nan 8.380 nan 0.000 0.462 191 S N -0.040 115.335 115.700 -0.541 0.000 2.462 191 S HA 0.463 4.933 4.470 -0.000 0.000 0.294 191 S C -1.539 172.567 174.600 -0.824 0.000 1.144 191 S CA -0.454 57.415 58.200 -0.553 0.000 1.088 191 S CB 0.353 63.372 63.200 -0.302 0.000 1.009 191 S HN 0.194 nan 8.310 nan 0.000 0.484 192 Y N 1.879 121.970 120.300 -0.348 0.000 2.386 192 Y HA 0.442 4.991 4.550 -0.000 0.000 0.334 192 Y C 0.299 176.118 175.900 -0.134 0.000 1.002 192 Y CA -0.801 57.189 58.100 -0.183 0.000 1.068 192 Y CB 2.553 40.919 38.460 -0.158 0.000 1.203 192 Y HN 0.502 nan 8.280 nan 0.000 0.443 193 T N 2.387 116.983 114.554 0.070 0.000 2.861 193 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 193 T C -1.366 173.155 174.700 -0.299 0.000 1.003 193 T CA -0.517 61.539 62.100 -0.073 0.000 0.977 193 T CB 1.401 70.219 68.868 -0.084 0.000 0.996 193 T HN 0.738 nan 8.240 nan 0.000 0.448 194 c N 3.377 121.733 118.600 -0.406 0.000 2.303 194 c HA 0.610 5.180 4.570 -0.000 0.000 0.326 194 c C -0.288 173.575 174.090 -0.379 0.000 1.285 194 c CA -0.393 55.520 56.329 -0.694 0.000 1.675 194 c CB -0.301 41.822 42.510 -0.645 0.000 2.289 194 c HN 0.880 nan 8.230 nan 0.000 0.512 195 E N 3.195 123.181 120.200 -0.358 0.000 2.199 195 E HA 0.568 4.918 4.350 -0.000 0.000 0.265 195 E C -0.930 175.580 176.600 -0.151 0.000 0.882 195 E CA -0.240 56.045 56.400 -0.192 0.000 0.759 195 E CB 1.927 31.547 29.700 -0.134 0.000 1.148 195 E HN 0.803 nan 8.360 nan 0.000 0.412 196 A N 2.815 125.572 122.820 -0.105 0.000 2.316 196 A HA 0.357 4.677 4.320 -0.000 0.000 0.324 196 A C -0.226 177.335 177.584 -0.039 0.000 1.375 196 A CA -0.660 51.329 52.037 -0.080 0.000 0.882 196 A CB 0.360 19.310 19.000 -0.084 0.000 1.152 196 A HN 0.448 nan 8.150 nan 0.000 0.512 197 T N 2.556 117.092 114.554 -0.029 0.000 2.875 197 T HA 0.363 4.713 4.350 -0.000 0.000 0.307 197 T C -0.223 174.482 174.700 0.007 0.000 1.013 197 T CA 0.186 62.281 62.100 -0.008 0.000 0.970 197 T CB -0.320 68.540 68.868 -0.014 0.000 0.986 197 T HN 0.738 nan 8.240 nan 0.000 0.536 198 H N 1.803 120.831 119.070 -0.070 0.000 2.651 198 H HA 0.432 4.988 4.556 -0.000 0.000 0.353 198 H C 0.907 176.224 175.328 -0.019 0.000 1.178 198 H CA -1.202 54.803 56.048 -0.072 0.000 1.224 198 H CB 1.287 30.998 29.762 -0.086 0.000 1.702 198 H HN 0.467 nan 8.280 nan 0.000 0.550 199 K N 0.790 120.846 120.400 -0.574 0.000 2.878 199 K HA 0.011 4.331 4.320 -0.000 0.000 0.242 199 K C 0.032 176.636 176.600 0.007 0.000 0.985 199 K CA 1.093 57.234 56.287 -0.243 0.000 1.168 199 K CB -0.195 32.142 32.500 -0.271 0.000 0.993 199 K HN 0.640 nan 8.250 nan 0.000 0.476 200 T N -4.263 110.401 114.554 0.184 0.000 3.058 200 T HA 0.083 4.433 4.350 -0.000 0.000 0.247 200 T C 0.608 175.371 174.700 0.107 0.000 0.987 200 T CA -0.260 61.961 62.100 0.202 0.000 1.062 200 T CB 0.287 69.332 68.868 0.295 0.000 1.048 200 T HN 0.099 nan 8.240 nan 0.000 0.468 201 S N 1.013 116.768 115.700 0.090 0.000 2.478 201 S HA 0.419 4.889 4.470 -0.000 0.000 0.312 201 S C 0.895 175.515 174.600 0.032 0.000 1.094 201 S CA -0.553 57.678 58.200 0.051 0.000 1.081 201 S CB 1.205 64.431 63.200 0.043 0.000 1.007 201 S HN 0.348 nan 8.310 nan 0.000 0.475 202 T N 2.735 117.302 114.554 0.022 0.000 3.052 202 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 202 T C 0.427 175.132 174.700 0.008 0.000 1.147 202 T CA 0.923 63.030 62.100 0.012 0.000 1.089 202 T CB -0.103 68.771 68.868 0.009 0.000 0.875 202 T HN 0.404 nan 8.240 nan 0.000 0.541 203 S N 1.483 117.189 115.700 0.010 0.000 2.519 203 S HA 0.448 4.918 4.470 -0.000 0.000 0.309 203 S C -2.650 171.952 174.600 0.004 0.000 1.100 203 S CA -1.315 56.888 58.200 0.004 0.000 1.059 203 S CB 1.842 65.044 63.200 0.002 0.000 1.008 203 S HN -0.007 nan 8.310 nan 0.000 0.478 204 P HA 0.179 nan 4.420 nan 0.000 0.268 204 P C -0.745 176.545 177.300 -0.018 0.000 1.204 204 P CA -0.281 62.812 63.100 -0.012 0.000 0.768 204 P CB 0.210 31.896 31.700 -0.024 0.000 0.842 205 I N 3.452 124.012 120.570 -0.018 0.000 2.529 205 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 205 I C 0.443 176.532 176.117 -0.046 0.000 1.082 205 I CA 0.409 61.696 61.300 -0.023 0.000 1.406 205 I CB 0.444 38.434 38.000 -0.016 0.000 1.405 205 I HN 0.077 nan 8.210 nan 0.000 0.548 206 V N 5.624 125.512 119.914 -0.045 0.000 3.130 206 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 206 V C -0.426 175.638 176.094 -0.050 0.000 1.158 206 V CA -1.013 61.249 62.300 -0.063 0.000 1.029 206 V CB 2.621 34.409 31.823 -0.059 0.000 1.057 206 V HN 0.619 nan 8.190 nan 0.000 0.436 207 K N 1.123 121.488 120.400 -0.058 0.000 2.583 207 K HA 0.723 5.043 4.320 -0.000 0.000 0.260 207 K C -1.392 175.201 176.600 -0.011 0.000 0.931 207 K CA -0.477 55.791 56.287 -0.032 0.000 0.849 207 K CB 2.212 34.688 32.500 -0.040 0.000 1.347 207 K HN 0.804 nan 8.250 nan 0.000 0.425 208 S N 0.657 116.385 115.700 0.046 0.000 2.800 208 S HA 0.811 5.281 4.470 -0.000 0.000 0.293 208 S C -1.522 173.240 174.600 0.271 0.000 1.209 208 S CA -0.907 57.369 58.200 0.127 0.000 0.884 208 S CB 1.318 64.526 63.200 0.013 0.000 1.244 208 S HN 0.676 nan 8.310 nan 0.000 0.540 209 F N -0.563 119.420 119.950 0.056 0.000 2.978 209 F HA 0.751 5.278 4.527 -0.000 0.000 0.324 209 F C -2.409 173.464 175.800 0.122 0.000 1.157 209 F CA -0.943 57.100 58.000 0.072 0.000 0.879 209 F CB 0.871 39.914 39.000 0.072 0.000 1.364 209 F HN 0.482 nan 8.300 nan 0.000 0.465 210 N N 0.840 119.606 118.700 0.109 0.000 2.430 210 N HA 0.408 5.148 4.740 -0.000 0.000 0.290 210 N C -1.171 174.491 175.510 0.254 0.000 1.063 210 N CA -1.135 51.914 53.050 -0.003 0.000 0.883 210 N CB 2.116 40.590 38.487 -0.022 0.000 1.465 210 N HN 0.850 nan 8.380 nan 0.000 0.493 211 R N 0.000 120.663 120.500 0.271 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.306 56.100 0.343 0.000 0.921 211 R CB 0.000 30.406 30.300 0.176 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535