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 1tw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAGECARQ VFALADQKYE DVRLTQETFV PLKATFPFGQ DATA SEQUENCE VPVLEVDGQQ LAQSQAICRY LAKTFGFAGA TPFESALIDS LADAYTDYRA DATA SEQUENCE EMXXXXXXXX XXXXXXXDKP KTDVLLPART KFLGFITKFL KKNSSGFLVG DATA SEQUENCE DKISWVDLLV AEHVADMTNR VPEYIEGFPE VKAHMERIQQ TPRIKKWIET DATA SEQUENCE RPETPF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 V N 1.820 121.752 119.914 0.029 0.000 2.644 2 V HA -0.044 4.068 4.120 -0.014 0.000 0.305 2 V C -0.019 176.009 176.094 -0.110 0.000 1.053 2 V CA 0.598 62.855 62.300 -0.070 0.000 1.186 2 V CB -0.229 31.522 31.823 -0.119 0.000 0.895 2 V HN 0.832 nan 8.190 nan 0.000 0.490 3 H N 4.734 123.647 119.070 -0.262 0.000 2.481 3 H HA 0.553 5.101 4.556 -0.014 0.000 0.333 3 H C -1.339 173.820 175.328 -0.282 0.000 1.066 3 H CA -0.562 55.380 56.048 -0.175 0.000 1.209 3 H CB 0.787 30.500 29.762 -0.083 0.000 1.445 3 H HN 0.552 nan 8.280 nan 0.000 0.488 4 Y N 3.558 123.541 120.300 -0.529 0.000 2.364 4 Y HA 0.321 4.859 4.550 -0.020 0.000 0.340 4 Y C -0.068 175.579 175.900 -0.421 0.000 0.975 4 Y CA -0.861 57.072 58.100 -0.278 0.000 1.089 4 Y CB 1.694 40.106 38.460 -0.081 0.000 1.192 4 Y HN 0.543 nan 8.280 nan 0.000 0.454 5 K N 3.596 124.005 120.400 0.014 0.000 2.426 5 K HA 0.620 4.932 4.320 -0.014 0.000 0.254 5 K C -2.177 174.541 176.600 0.196 0.000 0.936 5 K CA -0.866 55.475 56.287 0.091 0.000 0.801 5 K CB 1.384 33.979 32.500 0.160 0.000 1.139 5 K HN 0.639 nan 8.250 nan 0.000 0.424 6 L N 3.352 124.720 121.223 0.242 0.000 2.305 6 L HA 0.484 4.815 4.340 -0.014 0.000 0.284 6 L C -1.175 175.811 176.870 0.192 0.000 1.013 6 L CA 0.197 55.177 54.840 0.233 0.000 0.819 6 L CB 1.953 44.183 42.059 0.285 0.000 1.227 6 L HN 0.646 nan 8.230 nan 0.000 0.417 7 T N 4.972 119.606 114.554 0.132 0.000 2.779 7 T HA 0.582 4.923 4.350 -0.014 0.000 0.280 7 T C -1.474 173.271 174.700 0.074 0.000 0.987 7 T CA -0.137 62.019 62.100 0.094 0.000 0.966 7 T CB 0.923 69.833 68.868 0.070 0.000 0.933 7 T HN 0.514 nan 8.240 nan 0.000 0.442 8 Y N 1.994 122.233 120.300 -0.102 0.000 2.853 8 Y HA 0.597 5.140 4.550 -0.012 0.000 0.326 8 Y C -1.662 174.128 175.900 -0.184 0.000 1.384 8 Y CA -2.116 55.872 58.100 -0.185 0.000 1.077 8 Y CB 0.719 39.170 38.460 -0.014 0.000 1.395 8 Y HN 0.533 nan 8.280 nan 0.000 0.451 9 F N 1.376 120.870 119.950 -0.760 0.000 2.399 9 F HA 0.218 4.737 4.527 -0.014 0.000 0.313 9 F C 0.925 176.657 175.800 -0.114 0.000 1.202 9 F CA -0.313 57.462 58.000 -0.376 0.000 1.192 9 F CB 0.184 38.950 39.000 -0.390 0.000 1.256 9 F HN 0.414 nan 8.300 nan 0.000 0.558 10 N N 0.613 119.443 118.700 0.218 0.000 2.895 10 N HA 0.378 5.109 4.740 -0.014 0.000 0.277 10 N C -0.460 174.973 175.510 -0.129 0.000 1.185 10 N CA 0.177 53.279 53.050 0.088 0.000 1.106 10 N CB -0.486 38.052 38.487 0.086 0.000 1.422 10 N HN 0.764 nan 8.380 nan 0.000 0.521 11 G N 0.924 109.577 108.800 -0.245 0.000 2.506 11 G HA2 0.214 4.166 3.960 -0.014 0.000 0.292 11 G HA3 0.214 4.166 3.960 -0.014 0.000 0.292 11 G C 0.250 175.034 174.900 -0.194 0.000 1.425 11 G CA -0.673 43.973 45.100 -0.756 0.000 0.788 11 G HN 0.308 nan 8.290 nan 0.000 0.490 12 R N -0.255 120.111 120.500 -0.224 0.000 2.072 12 R HA 0.320 4.651 4.340 -0.014 0.000 0.221 12 R C 2.097 178.516 176.300 0.199 0.000 1.166 12 R CA 1.325 57.461 56.100 0.060 0.000 0.917 12 R CB -0.929 29.404 30.300 0.056 0.000 0.815 12 R HN 1.368 nan 8.270 nan 0.000 0.444 13 G N 0.278 109.256 108.800 0.297 0.000 2.614 13 G HA2 -0.414 3.537 3.960 -0.014 0.000 0.303 13 G HA3 -0.414 3.537 3.960 -0.014 0.000 0.303 13 G C 0.795 175.807 174.900 0.186 0.000 1.270 13 G CA 0.692 46.082 45.100 0.484 0.000 0.988 13 G HN 0.580 nan 8.290 nan 0.000 0.551 14 A N -0.218 122.634 122.820 0.053 0.000 2.167 14 A HA 0.436 4.747 4.320 -0.014 0.000 0.214 14 A C 2.548 179.828 177.584 -0.506 0.000 1.151 14 A CA 1.951 53.871 52.037 -0.194 0.000 0.735 14 A CB -0.571 18.391 19.000 -0.064 0.000 0.802 14 A HN 2.018 nan 8.150 nan 0.000 0.467 15 G N -0.831 107.422 108.800 -0.912 0.000 2.744 15 G HA2 0.036 3.988 3.960 -0.014 0.000 0.211 15 G HA3 0.036 3.988 3.960 -0.014 0.000 0.211 15 G C 1.287 176.074 174.900 -0.188 0.000 1.146 15 G CA 0.836 45.571 45.100 -0.609 0.000 0.787 15 G HN 0.495 nan 8.290 nan 0.000 0.534 16 E N 0.046 120.200 120.200 -0.077 0.000 2.106 16 E HA -0.105 4.236 4.350 -0.014 0.000 0.192 16 E C 2.295 178.891 176.600 -0.007 0.000 0.984 16 E CA 0.960 57.390 56.400 0.049 0.000 0.806 16 E CB -0.785 28.989 29.700 0.123 0.000 0.750 16 E HN 0.241 nan 8.360 nan 0.000 0.458 17 C N -0.039 119.242 119.300 -0.032 0.000 2.429 17 C HA 0.006 4.457 4.460 -0.014 0.000 0.277 17 C C 2.745 177.649 174.990 -0.143 0.000 1.262 17 C CA 1.381 60.376 59.018 -0.038 0.000 1.733 17 C CB -1.345 26.413 27.740 0.030 0.000 2.010 17 C HN 0.564 nan 8.230 nan 0.000 0.483 18 A N 0.806 123.506 122.820 -0.200 0.000 1.892 18 A HA -0.224 4.087 4.320 -0.014 0.000 0.218 18 A C 2.304 179.635 177.584 -0.421 0.000 1.188 18 A CA 1.903 53.731 52.037 -0.349 0.000 0.631 18 A CB -0.727 18.094 19.000 -0.299 0.000 0.822 18 A HN 0.758 nan 8.150 nan 0.000 0.447 19 R N -0.665 119.662 120.500 -0.289 0.000 2.105 19 R HA -0.171 4.161 4.340 -0.014 0.000 0.239 19 R C 2.397 178.372 176.300 -0.541 0.000 1.135 19 R CA 1.702 57.558 56.100 -0.407 0.000 0.967 19 R CB -0.356 29.781 30.300 -0.271 0.000 0.861 19 R HN 0.710 nan 8.270 nan 0.000 0.442 20 Q N 0.052 119.632 119.800 -0.366 0.000 2.172 20 Q HA -0.056 4.275 4.340 -0.014 0.000 0.200 20 Q C 2.210 178.027 176.000 -0.305 0.000 0.964 20 Q CA 0.957 56.576 55.803 -0.306 0.000 0.855 20 Q CB 0.144 28.816 28.738 -0.109 0.000 0.918 20 Q HN 0.162 nan 8.270 nan 0.000 0.444 21 V N 0.455 120.171 119.914 -0.330 0.000 2.295 21 V HA -0.250 3.862 4.120 -0.014 0.000 0.246 21 V C 1.873 177.741 176.094 -0.377 0.000 1.049 21 V CA 1.708 63.804 62.300 -0.340 0.000 1.024 21 V CB -0.587 31.040 31.823 -0.326 0.000 0.648 21 V HN 0.245 nan 8.190 nan 0.000 0.447 22 F N 0.926 120.607 119.950 -0.449 0.000 2.095 22 F HA -0.196 4.325 4.527 -0.010 0.000 0.298 22 F C 2.443 177.999 175.800 -0.408 0.000 1.104 22 F CA 1.360 59.039 58.000 -0.536 0.000 1.232 22 F CB -1.307 37.219 39.000 -0.789 0.000 0.987 22 F HN 0.103 nan 8.300 nan 0.000 0.475 23 A N -0.026 122.671 122.820 -0.205 0.000 1.858 23 A HA -0.171 4.140 4.320 -0.014 0.000 0.216 23 A C 2.343 179.837 177.584 -0.150 0.000 1.190 23 A CA 1.459 53.398 52.037 -0.164 0.000 0.617 23 A CB -1.185 17.694 19.000 -0.202 0.000 0.827 23 A HN 0.386 nan 8.150 nan 0.000 0.443 24 L N -0.998 120.082 121.223 -0.239 0.000 2.127 24 L HA -0.209 4.123 4.340 -0.014 0.000 0.211 24 L C 2.679 179.443 176.870 -0.177 0.000 1.089 24 L CA 1.303 55.955 54.840 -0.313 0.000 0.757 24 L CB -0.319 41.325 42.059 -0.692 0.000 0.899 24 L HN 0.480 nan 8.230 nan 0.000 0.434 25 A N -1.586 121.143 122.820 -0.152 0.000 2.218 25 A HA -0.075 4.236 4.320 -0.014 0.000 0.209 25 A C 0.790 178.261 177.584 -0.188 0.000 1.168 25 A CA 0.587 52.539 52.037 -0.142 0.000 0.804 25 A CB -0.121 18.461 19.000 -0.697 0.000 0.834 25 A HN 0.538 nan 8.150 nan 0.000 0.482 26 D N -1.233 119.088 120.400 -0.131 0.000 2.689 26 D HA -0.177 4.454 4.640 -0.014 0.000 0.237 26 D C -0.046 176.198 176.300 -0.093 0.000 1.148 26 D CA 1.272 55.227 54.000 -0.074 0.000 0.656 26 D CB -1.268 39.514 40.800 -0.030 0.000 1.050 26 D HN 0.601 nan 8.370 nan 0.000 0.426 27 Q N 0.787 120.500 119.800 -0.145 0.000 2.307 27 Q HA 0.330 4.662 4.340 -0.014 0.000 0.262 27 Q C -0.328 175.657 176.000 -0.024 0.000 0.961 27 Q CA -0.780 54.959 55.803 -0.108 0.000 0.882 27 Q CB 1.060 29.633 28.738 -0.275 0.000 1.264 27 Q HN 0.332 nan 8.270 nan 0.000 0.446 28 K N 3.431 123.832 120.400 0.002 0.000 2.270 28 K HA 0.364 4.675 4.320 -0.014 0.000 0.276 28 K C -1.183 175.382 176.600 -0.058 0.000 1.023 28 K CA -0.334 55.933 56.287 -0.035 0.000 0.955 28 K CB 0.488 32.973 32.500 -0.025 0.000 0.975 28 K HN 0.682 nan 8.250 nan 0.000 0.471 29 Y N -1.492 118.580 120.300 -0.380 0.000 2.638 29 Y HA 0.320 4.863 4.550 -0.011 0.000 0.335 29 Y C -1.512 174.220 175.900 -0.281 0.000 1.155 29 Y CA -1.376 56.438 58.100 -0.475 0.000 1.046 29 Y CB 1.111 38.909 38.460 -1.103 0.000 1.303 29 Y HN 0.712 nan 8.280 nan 0.000 0.460 30 E N 1.587 121.658 120.200 -0.216 0.000 2.152 30 E HA 0.132 4.473 4.350 -0.014 0.000 0.285 30 E C -1.367 175.179 176.600 -0.090 0.000 1.043 30 E CA -0.430 55.877 56.400 -0.155 0.000 0.839 30 E CB 0.502 30.214 29.700 0.020 0.000 1.069 30 E HN 0.635 nan 8.360 nan 0.000 0.399 31 D N 4.442 124.715 120.400 -0.212 0.000 2.479 31 D HA 0.139 4.771 4.640 -0.014 0.000 0.218 31 D C -1.111 175.237 176.300 0.079 0.000 1.131 31 D CA -0.450 53.553 54.000 0.004 0.000 0.916 31 D CB 0.630 41.384 40.800 -0.076 0.000 1.022 31 D HN 0.071 nan 8.370 nan 0.000 0.515 32 V N 5.311 125.302 119.914 0.128 0.000 2.406 32 V HA 0.385 4.496 4.120 -0.014 0.000 0.272 32 V C 0.590 176.765 176.094 0.134 0.000 1.043 32 V CA -0.464 61.908 62.300 0.119 0.000 0.915 32 V CB 0.952 32.849 31.823 0.123 0.000 0.988 32 V HN 0.343 nan 8.190 nan 0.000 0.466 33 R N 5.292 125.865 120.500 0.122 0.000 2.358 33 R HA 0.549 4.880 4.340 -0.014 0.000 0.309 33 R C -0.976 175.401 176.300 0.128 0.000 1.026 33 R CA -0.491 55.686 56.100 0.127 0.000 0.909 33 R CB 1.290 31.668 30.300 0.129 0.000 1.153 33 R HN 0.615 nan 8.270 nan 0.000 0.515 34 L N 2.186 123.486 121.223 0.129 0.000 2.395 34 L HA 0.327 4.658 4.340 -0.014 0.000 0.269 34 L C 1.145 178.181 176.870 0.276 0.000 1.133 34 L CA -0.451 54.502 54.840 0.189 0.000 0.812 34 L CB 1.144 43.320 42.059 0.194 0.000 1.125 34 L HN 0.603 nan 8.230 nan 0.000 0.452 35 T N -1.912 112.786 114.554 0.239 0.000 2.849 35 T HA 0.058 4.399 4.350 -0.014 0.000 0.284 35 T C 0.782 175.667 174.700 0.307 0.000 1.004 35 T CA -0.697 61.538 62.100 0.225 0.000 1.021 35 T CB 1.437 70.392 68.868 0.144 0.000 1.013 35 T HN 0.474 nan 8.240 nan 0.000 0.527 36 Q N 0.438 120.357 119.800 0.198 0.000 2.152 36 Q HA -0.153 4.178 4.340 -0.014 0.000 0.206 36 Q C 1.967 178.127 176.000 0.266 0.000 0.985 36 Q CA 1.885 57.808 55.803 0.201 0.000 0.863 36 Q CB -0.485 28.265 28.738 0.019 0.000 0.904 36 Q HN 0.851 nan 8.270 nan 0.000 0.422 37 E N -1.231 119.077 120.200 0.179 0.000 2.106 37 E HA -0.087 4.255 4.350 -0.014 0.000 0.192 37 E C 1.805 178.501 176.600 0.160 0.000 0.984 37 E CA 1.546 58.033 56.400 0.145 0.000 0.806 37 E CB -0.344 29.412 29.700 0.095 0.000 0.750 37 E HN 0.272 nan 8.360 nan 0.000 0.458 38 T N -0.949 113.717 114.554 0.187 0.000 3.043 38 T HA -0.046 4.295 4.350 -0.014 0.000 0.263 38 T C 1.424 176.249 174.700 0.209 0.000 1.094 38 T CA 0.306 62.504 62.100 0.162 0.000 1.127 38 T CB -0.307 68.647 68.868 0.144 0.000 0.905 38 T HN 0.189 nan 8.240 nan 0.000 0.490 39 F N 1.622 121.677 119.950 0.175 0.000 2.134 39 F HA -0.013 4.505 4.527 -0.015 0.000 0.299 39 F C 2.011 177.917 175.800 0.177 0.000 1.097 39 F CA 1.027 59.162 58.000 0.225 0.000 1.264 39 F CB -0.560 38.647 39.000 0.346 0.000 1.001 39 F HN -0.011 nan 8.300 nan 0.000 0.479 40 V N 1.555 121.567 119.914 0.164 0.000 2.250 40 V HA -0.288 3.824 4.120 -0.014 0.000 0.250 40 V C -0.221 175.795 176.094 -0.131 0.000 1.060 40 V CA 2.545 64.864 62.300 0.031 0.000 1.030 40 V CB -2.192 29.698 31.823 0.113 0.000 0.643 40 V HN 0.266 nan 8.190 nan 0.000 0.445 41 P HA -0.025 nan 4.420 nan 0.000 0.230 41 P C 1.301 178.463 177.300 -0.231 0.000 1.158 41 P CA 0.786 63.809 63.100 -0.128 0.000 0.769 41 P CB 0.021 31.678 31.700 -0.071 0.000 0.807 42 L N -0.772 120.252 121.223 -0.332 0.000 2.477 42 L HA 0.129 4.461 4.340 -0.014 0.000 0.220 42 L C 2.215 178.558 176.870 -0.879 0.000 1.106 42 L CA 1.145 55.661 54.840 -0.540 0.000 0.851 42 L CB -1.039 40.800 42.059 -0.367 0.000 0.994 42 L HN -0.108 nan 8.230 nan 0.000 0.462 43 K N 0.739 120.710 120.400 -0.715 0.000 2.044 43 K HA -0.221 4.090 4.320 -0.014 0.000 0.210 43 K C 1.982 178.393 176.600 -0.315 0.000 1.049 43 K CA 1.740 57.706 56.287 -0.533 0.000 0.927 43 K CB -0.069 32.181 32.500 -0.417 0.000 0.713 43 K HN 0.253 nan 8.250 nan 0.000 0.443 44 A N 0.444 123.092 122.820 -0.287 0.000 2.125 44 A HA -0.120 4.191 4.320 -0.014 0.000 0.219 44 A C 1.975 179.406 177.584 -0.256 0.000 1.156 44 A CA 1.977 53.896 52.037 -0.198 0.000 0.671 44 A CB -0.814 18.094 19.000 -0.154 0.000 0.794 44 A HN 0.680 nan 8.150 nan 0.000 0.459 45 T N -3.698 110.576 114.554 -0.466 0.000 3.081 45 T HA 0.301 4.643 4.350 -0.014 0.000 0.255 45 T C 0.329 174.796 174.700 -0.388 0.000 1.113 45 T CA -0.264 61.562 62.100 -0.455 0.000 1.082 45 T CB -0.461 68.077 68.868 -0.550 0.000 0.939 45 T HN 0.206 nan 8.240 nan 0.000 0.506 46 F N 1.580 121.476 119.950 -0.090 0.000 2.385 46 F HA 0.416 4.934 4.527 -0.015 0.000 0.336 46 F C -1.290 174.429 175.800 -0.135 0.000 1.100 46 F CA -3.046 54.913 58.000 -0.070 0.000 1.116 46 F CB 1.256 40.258 39.000 0.004 0.000 1.166 46 F HN -0.161 nan 8.300 nan 0.000 0.511 47 P HA -0.190 nan 4.420 nan 0.000 0.216 47 P C 0.263 177.122 177.300 -0.736 0.000 1.150 47 P CA 1.785 64.592 63.100 -0.489 0.000 0.843 47 P CB 0.031 31.326 31.700 -0.675 0.000 0.787 48 F N -3.253 116.771 119.950 0.123 0.000 2.814 48 F HA 0.465 4.982 4.527 -0.017 0.000 0.326 48 F C 1.370 177.259 175.800 0.148 0.000 1.159 48 F CA -0.137 57.926 58.000 0.106 0.000 1.234 48 F CB 0.023 39.071 39.000 0.080 0.000 1.016 48 F HN -0.097 nan 8.300 nan 0.000 0.510 49 G N 0.757 109.725 108.800 0.279 0.000 2.168 49 G HA2 -0.264 3.687 3.960 -0.014 0.000 0.257 49 G HA3 -0.264 3.687 3.960 -0.014 0.000 0.257 49 G C -0.075 175.100 174.900 0.459 0.000 0.997 49 G CA 0.241 45.526 45.100 0.309 0.000 0.708 49 G HN 0.453 nan 8.290 nan 0.000 0.520 50 Q N -1.964 118.092 119.800 0.426 0.000 2.553 50 Q HA 0.773 5.105 4.340 -0.014 0.000 0.293 50 Q C -0.937 175.099 176.000 0.059 0.000 1.038 50 Q CA -1.005 55.005 55.803 0.345 0.000 0.777 50 Q CB 2.835 31.725 28.738 0.255 0.000 1.487 50 Q HN 0.243 nan 8.270 nan 0.000 0.426 51 V N 1.720 121.620 119.914 -0.023 0.000 2.864 51 V HA 0.603 4.714 4.120 -0.014 0.000 0.314 51 V C -2.308 173.870 176.094 0.139 0.000 1.073 51 V CA -1.944 60.260 62.300 -0.159 0.000 0.956 51 V CB 2.413 33.960 31.823 -0.460 0.000 1.023 51 V HN 0.681 nan 8.190 nan 0.000 0.435 52 P HA 0.469 nan 4.420 nan 0.000 0.279 52 P C -1.519 175.748 177.300 -0.056 0.000 1.252 52 P CA -0.302 62.816 63.100 0.029 0.000 0.811 52 P CB 1.873 33.515 31.700 -0.097 0.000 1.035 53 V N 2.362 122.225 119.914 -0.085 0.000 2.709 53 V HA 0.277 4.388 4.120 -0.014 0.000 0.308 53 V C -0.122 175.993 176.094 0.035 0.000 1.062 53 V CA -0.794 61.485 62.300 -0.034 0.000 0.901 53 V CB 2.004 33.791 31.823 -0.060 0.000 1.003 53 V HN 0.437 nan 8.190 nan 0.000 0.425 54 L N 4.006 125.262 121.223 0.054 0.000 2.307 54 L HA 0.616 4.947 4.340 -0.014 0.000 0.282 54 L C -0.049 176.885 176.870 0.106 0.000 1.051 54 L CA 0.391 55.298 54.840 0.111 0.000 0.804 54 L CB 1.411 43.536 42.059 0.109 0.000 1.197 54 L HN 0.699 nan 8.230 nan 0.000 0.431 55 E N 3.807 124.093 120.200 0.143 0.000 2.166 55 E HA 0.464 4.805 4.350 -0.014 0.000 0.275 55 E C -1.342 175.333 176.600 0.126 0.000 0.941 55 E CA -0.804 55.666 56.400 0.117 0.000 0.784 55 E CB 2.274 32.054 29.700 0.134 0.000 1.115 55 E HN 0.395 nan 8.360 nan 0.000 0.399 56 V N 3.598 123.551 119.914 0.064 0.000 2.313 56 V HA 0.078 4.189 4.120 -0.014 0.000 0.278 56 V C -0.388 175.693 176.094 -0.022 0.000 1.017 56 V CA -0.630 61.666 62.300 -0.007 0.000 0.823 56 V CB 1.044 32.890 31.823 0.038 0.000 1.010 56 V HN 0.761 nan 8.190 nan 0.000 0.443 57 D N 4.410 124.800 120.400 -0.016 0.000 2.751 57 D HA -0.195 4.436 4.640 -0.014 0.000 0.233 57 D C 1.374 177.692 176.300 0.029 0.000 1.149 57 D CA 1.946 55.958 54.000 0.020 0.000 0.682 57 D CB -1.147 39.640 40.800 -0.021 0.000 1.068 57 D HN 1.359 nan 8.370 nan 0.000 0.429 58 G N -1.398 107.442 108.800 0.068 0.000 2.176 58 G HA2 -0.323 3.628 3.960 -0.014 0.000 0.253 58 G HA3 -0.323 3.628 3.960 -0.014 0.000 0.253 58 G C 0.037 174.953 174.900 0.026 0.000 0.979 58 G CA 0.221 45.350 45.100 0.048 0.000 0.641 58 G HN 0.374 nan 8.290 nan 0.000 0.530 59 Q N 0.803 120.611 119.800 0.013 0.000 2.278 59 Q HA 0.440 4.771 4.340 -0.014 0.000 0.257 59 Q C 0.319 176.314 176.000 -0.009 0.000 0.928 59 Q CA -0.127 55.670 55.803 -0.010 0.000 0.932 59 Q CB 1.205 29.926 28.738 -0.029 0.000 1.221 59 Q HN 0.669 nan 8.270 nan 0.000 0.434 60 Q N 1.489 121.284 119.800 -0.009 0.000 2.293 60 Q HA 0.507 4.838 4.340 -0.014 0.000 0.251 60 Q C -0.681 175.297 176.000 -0.036 0.000 0.930 60 Q CA -0.494 55.310 55.803 0.003 0.000 0.893 60 Q CB 1.117 29.868 28.738 0.021 0.000 1.215 60 Q HN 0.318 nan 8.270 nan 0.000 0.425 61 L N 1.577 122.782 121.223 -0.030 0.000 2.439 61 L HA 0.696 5.027 4.340 -0.014 0.000 0.270 61 L C -1.489 175.386 176.870 0.008 0.000 0.972 61 L CA -0.230 54.580 54.840 -0.050 0.000 0.836 61 L CB 1.555 43.521 42.059 -0.155 0.000 1.255 61 L HN 0.715 nan 8.230 nan 0.000 0.404 62 A N 3.411 126.277 122.820 0.077 0.000 2.261 62 A HA 0.914 5.226 4.320 -0.014 0.000 0.323 62 A C -0.992 176.672 177.584 0.134 0.000 1.107 62 A CA -0.280 51.843 52.037 0.143 0.000 0.883 62 A CB 0.820 19.995 19.000 0.293 0.000 1.251 62 A HN 0.757 nan 8.150 nan 0.000 0.502 63 Q N -0.339 119.526 119.800 0.108 0.000 2.804 63 Q HA -0.124 4.207 4.340 -0.014 0.000 0.164 63 Q C 0.634 176.626 176.000 -0.014 0.000 1.455 63 Q CA 0.714 56.541 55.803 0.041 0.000 0.430 63 Q CB -1.496 27.247 28.738 0.008 0.000 0.615 63 Q HN 1.135 nan 8.270 nan 0.000 0.320 64 S N 2.027 117.714 115.700 -0.023 0.000 2.380 64 S HA -0.283 4.178 4.470 -0.014 0.000 0.229 64 S C 1.444 175.997 174.600 -0.079 0.000 1.050 64 S CA 2.335 60.502 58.200 -0.055 0.000 1.100 64 S CB 0.182 63.369 63.200 -0.021 0.000 0.984 64 S HN 0.585 nan 8.310 nan 0.000 0.434 65 Q N -0.191 119.588 119.800 -0.034 0.000 2.172 65 Q HA 0.034 4.365 4.340 -0.014 0.000 0.200 65 Q C 2.485 178.357 176.000 -0.214 0.000 0.964 65 Q CA 1.066 56.829 55.803 -0.068 0.000 0.855 65 Q CB -0.301 28.502 28.738 0.109 0.000 0.918 65 Q HN 0.698 nan 8.270 nan 0.000 0.444 66 A N 1.020 123.767 122.820 -0.122 0.000 1.902 66 A HA -0.167 4.144 4.320 -0.014 0.000 0.217 66 A C 1.998 179.492 177.584 -0.150 0.000 1.181 66 A CA 0.993 52.960 52.037 -0.118 0.000 0.623 66 A CB -0.543 18.426 19.000 -0.052 0.000 0.818 66 A HN 0.274 nan 8.150 nan 0.000 0.443 67 I N -0.662 119.821 120.570 -0.146 0.000 2.142 67 I HA -0.348 3.814 4.170 -0.014 0.000 0.240 67 I C 2.579 178.541 176.117 -0.258 0.000 1.078 67 I CA 1.374 62.589 61.300 -0.141 0.000 1.343 67 I CB -0.518 37.410 38.000 -0.120 0.000 1.046 67 I HN 0.385 nan 8.210 nan 0.000 0.405 68 C N 0.197 119.254 119.300 -0.407 0.000 2.432 68 C HA -0.158 4.293 4.460 -0.014 0.000 0.277 68 C C 2.993 177.416 174.990 -0.945 0.000 1.249 68 C CA 0.900 59.551 59.018 -0.612 0.000 1.725 68 C CB -1.143 26.232 27.740 -0.609 0.000 2.028 68 C HN 0.451 nan 8.230 nan 0.000 0.477 69 R N -0.586 119.230 120.500 -1.140 0.000 2.081 69 R HA -0.178 4.154 4.340 -0.014 0.000 0.235 69 R C 2.288 178.303 176.300 -0.476 0.000 1.131 69 R CA 1.871 57.370 56.100 -1.003 0.000 0.960 69 R CB -0.636 29.303 30.300 -0.601 0.000 0.856 69 R HN 0.666 nan 8.270 nan 0.000 0.436 70 Y N 1.303 121.357 120.300 -0.410 0.000 2.097 70 Y HA -0.238 4.304 4.550 -0.014 0.000 0.282 70 Y C 1.911 177.615 175.900 -0.325 0.000 1.152 70 Y CA 1.930 59.858 58.100 -0.287 0.000 1.136 70 Y CB -0.457 37.878 38.460 -0.209 0.000 0.975 70 Y HN 0.031 nan 8.280 nan 0.000 0.498 71 L N -0.133 120.813 121.223 -0.460 0.000 2.042 71 L HA -0.245 4.087 4.340 -0.014 0.000 0.210 71 L C 2.803 179.431 176.870 -0.402 0.000 1.076 71 L CA 1.265 55.782 54.840 -0.538 0.000 0.749 71 L CB -1.040 40.710 42.059 -0.514 0.000 0.893 71 L HN 0.394 nan 8.230 nan 0.000 0.432 72 A N -0.058 122.562 122.820 -0.332 0.000 1.933 72 A HA -0.205 4.107 4.320 -0.014 0.000 0.218 72 A C 2.318 179.809 177.584 -0.156 0.000 1.175 72 A CA 1.592 53.568 52.037 -0.102 0.000 0.628 72 A CB -0.290 18.654 19.000 -0.093 0.000 0.814 72 A HN 0.329 nan 8.150 nan 0.000 0.444 73 K N -0.986 119.245 120.400 -0.282 0.000 2.103 73 K HA -0.060 4.252 4.320 -0.014 0.000 0.204 73 K C 2.067 178.433 176.600 -0.391 0.000 1.052 73 K CA 1.548 57.675 56.287 -0.266 0.000 0.945 73 K CB -0.340 32.022 32.500 -0.230 0.000 0.722 73 K HN 0.431 nan 8.250 nan 0.000 0.443 74 T N 0.681 114.856 114.554 -0.633 0.000 2.720 74 T HA -0.129 4.212 4.350 -0.014 0.000 0.268 74 T C 1.329 175.587 174.700 -0.736 0.000 1.037 74 T CA 1.438 63.041 62.100 -0.827 0.000 1.144 74 T CB -0.181 67.900 68.868 -1.311 0.000 0.864 74 T HN 0.173 nan 8.240 nan 0.000 0.444 75 F N -0.129 119.640 119.950 -0.302 0.000 2.721 75 F HA 0.407 4.934 4.527 0.001 0.000 0.301 75 F C 1.742 177.099 175.800 -0.737 0.000 1.096 75 F CA -0.147 57.633 58.000 -0.366 0.000 1.308 75 F CB 0.636 39.532 39.000 -0.173 0.000 1.086 75 F HN 0.284 nan 8.300 nan 0.000 0.587 76 G N 0.363 108.857 108.800 -0.509 0.000 2.141 76 G HA2 -0.279 3.673 3.960 -0.014 0.000 0.195 76 G HA3 -0.279 3.673 3.960 -0.014 0.000 0.195 76 G C 0.045 174.585 174.900 -0.600 0.000 1.012 76 G CA -0.416 44.358 45.100 -0.543 0.000 0.696 76 G HN 0.400 nan 8.290 nan 0.000 0.508 77 F N 0.049 120.006 119.950 0.013 0.000 2.791 77 F HA 0.595 5.121 4.527 -0.003 0.000 0.308 77 F C 1.283 177.158 175.800 0.126 0.000 1.138 77 F CA 0.184 58.203 58.000 0.031 0.000 1.294 77 F CB 1.203 40.226 39.000 0.038 0.000 0.975 77 F HN 0.348 nan 8.300 nan 0.000 0.512 78 A N 0.672 123.597 122.820 0.175 0.000 2.705 78 A HA 0.657 4.968 4.320 -0.014 0.000 0.294 78 A C 0.831 178.480 177.584 0.108 0.000 1.039 78 A CA 0.037 52.215 52.037 0.234 0.000 1.005 78 A CB -0.556 18.568 19.000 0.207 0.000 1.192 78 A HN 0.560 nan 8.150 nan 0.000 0.513 79 G N -1.493 107.343 108.800 0.061 0.000 2.746 79 G HA2 0.266 4.217 3.960 -0.014 0.000 0.685 79 G HA3 0.266 4.217 3.960 -0.014 0.000 0.685 79 G C 0.701 175.612 174.900 0.020 0.000 1.350 79 G CA -0.362 44.759 45.100 0.034 0.000 0.837 79 G HN 1.515 nan 8.290 nan 0.000 0.564 80 A N -0.528 122.307 122.820 0.026 0.000 2.095 80 A HA 0.637 4.948 4.320 -0.014 0.000 0.212 80 A C 1.556 179.158 177.584 0.030 0.000 1.162 80 A CA 2.377 54.425 52.037 0.019 0.000 0.753 80 A CB -0.073 18.940 19.000 0.021 0.000 0.840 80 A HN 2.490 nan 8.150 nan 0.000 0.468 81 T N -5.989 108.598 114.554 0.055 0.000 2.865 81 T HA 0.540 4.881 4.350 -0.014 0.000 0.294 81 T C -2.590 172.161 174.700 0.085 0.000 1.119 81 T CA -1.510 60.632 62.100 0.069 0.000 1.007 81 T CB 1.576 70.501 68.868 0.096 0.000 1.225 81 T HN -0.168 nan 8.240 nan 0.000 0.515 82 P HA 0.019 nan 4.420 nan 0.000 0.216 82 P C 1.094 178.472 177.300 0.130 0.000 1.150 82 P CA 0.698 63.855 63.100 0.094 0.000 0.837 82 P CB -0.082 31.675 31.700 0.095 0.000 0.786 83 F N 0.726 120.691 119.950 0.025 0.000 2.146 83 F HA -0.121 4.392 4.527 -0.023 0.000 0.298 83 F C 2.114 177.936 175.800 0.037 0.000 1.096 83 F CA 1.481 59.499 58.000 0.029 0.000 1.275 83 F CB -0.416 38.599 39.000 0.025 0.000 1.008 83 F HN -0.106 nan 8.300 nan 0.000 0.480 84 E N -0.906 119.394 120.200 0.166 0.000 2.085 84 E HA -0.259 4.083 4.350 -0.014 0.000 0.194 84 E C 2.345 178.940 176.600 -0.009 0.000 0.994 84 E CA 1.474 57.919 56.400 0.075 0.000 0.801 84 E CB -0.451 29.304 29.700 0.091 0.000 0.743 84 E HN 0.305 nan 8.360 nan 0.000 0.453 85 S N -0.005 115.702 115.700 0.012 0.000 2.402 85 S HA -0.113 4.348 4.470 -0.014 0.000 0.229 85 S C 1.992 176.580 174.600 -0.020 0.000 1.021 85 S CA 1.009 59.225 58.200 0.027 0.000 0.974 85 S CB -0.045 63.190 63.200 0.057 0.000 0.800 85 S HN 0.340 nan 8.310 nan 0.000 0.484 86 A N 1.313 124.069 122.820 -0.106 0.000 1.897 86 A HA 0.127 4.438 4.320 -0.014 0.000 0.215 86 A C 2.148 179.587 177.584 -0.241 0.000 1.181 86 A CA 1.098 53.026 52.037 -0.180 0.000 0.620 86 A CB -0.704 18.126 19.000 -0.284 0.000 0.821 86 A HN 0.553 nan 8.150 nan 0.000 0.443 87 L N -0.532 120.505 121.223 -0.309 0.000 2.046 87 L HA -0.204 4.127 4.340 -0.014 0.000 0.208 87 L C 2.487 179.240 176.870 -0.195 0.000 1.077 87 L CA 1.305 56.019 54.840 -0.210 0.000 0.747 87 L CB -0.555 41.446 42.059 -0.098 0.000 0.896 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 I N -0.190 120.270 120.570 -0.183 0.000 2.127 88 I HA -0.329 3.832 4.170 -0.014 0.000 0.241 88 I C 2.198 178.120 176.117 -0.326 0.000 1.075 88 I CA 1.355 62.480 61.300 -0.292 0.000 1.334 88 I CB -0.449 37.389 38.000 -0.271 0.000 1.040 88 I HN 0.274 nan 8.210 nan 0.000 0.405 89 D N 0.640 120.957 120.400 -0.137 0.000 2.116 89 D HA -0.203 4.429 4.640 -0.014 0.000 0.193 89 D C 2.381 178.628 176.300 -0.089 0.000 0.998 89 D CA 2.030 56.018 54.000 -0.020 0.000 0.836 89 D CB -0.402 40.431 40.800 0.055 0.000 0.951 89 D HN 0.406 nan 8.370 nan 0.000 0.449 90 S N 0.154 115.775 115.700 -0.133 0.000 2.382 90 S HA -0.121 4.340 4.470 -0.014 0.000 0.228 90 S C 2.262 176.759 174.600 -0.172 0.000 1.027 90 S CA 0.659 58.782 58.200 -0.129 0.000 0.991 90 S CB -0.677 62.446 63.200 -0.128 0.000 0.823 90 S HN 0.245 nan 8.310 nan 0.000 0.469 91 L N 1.231 122.285 121.223 -0.283 0.000 2.093 91 L HA 0.049 4.380 4.340 -0.014 0.000 0.208 91 L C 3.163 179.958 176.870 -0.124 0.000 1.085 91 L CA 1.124 55.778 54.840 -0.310 0.000 0.755 91 L CB -0.696 41.076 42.059 -0.478 0.000 0.904 91 L HN 0.483 nan 8.230 nan 0.000 0.435 92 A N -0.569 122.138 122.820 -0.188 0.000 1.930 92 A HA -0.199 4.113 4.320 -0.014 0.000 0.217 92 A C 1.919 179.559 177.584 0.093 0.000 1.175 92 A CA 1.732 53.722 52.037 -0.079 0.000 0.627 92 A CB -0.386 18.489 19.000 -0.208 0.000 0.815 92 A HN 0.311 nan 8.150 nan 0.000 0.443 93 D N 0.023 120.447 120.400 0.040 0.000 2.149 93 D HA 0.012 4.644 4.640 -0.014 0.000 0.201 93 D C 2.250 178.576 176.300 0.043 0.000 0.972 93 D CA 1.345 55.372 54.000 0.045 0.000 0.835 93 D CB -0.355 40.453 40.800 0.014 0.000 0.966 93 D HN 0.381 nan 8.370 nan 0.000 0.476 94 A N 0.194 123.047 122.820 0.056 0.000 1.940 94 A HA -0.239 4.073 4.320 -0.014 0.000 0.219 94 A C 2.165 179.844 177.584 0.159 0.000 1.176 94 A CA 1.322 53.436 52.037 0.128 0.000 0.631 94 A CB -1.008 18.087 19.000 0.158 0.000 0.814 94 A HN 0.357 nan 8.150 nan 0.000 0.446 95 Y N 1.226 121.550 120.300 0.040 0.000 2.097 95 Y HA -0.208 4.334 4.550 -0.014 0.000 0.282 95 Y C 2.625 178.419 175.900 -0.178 0.000 1.152 95 Y CA 2.371 60.352 58.100 -0.199 0.000 1.136 95 Y CB -0.945 37.485 38.460 -0.050 0.000 0.975 95 Y HN 0.294 nan 8.280 nan 0.000 0.498 96 T N 0.666 115.120 114.554 -0.168 0.000 2.665 96 T HA -0.218 4.123 4.350 -0.014 0.000 0.268 96 T C 1.399 175.947 174.700 -0.254 0.000 1.035 96 T CA 1.764 63.722 62.100 -0.236 0.000 1.151 96 T CB -0.463 68.374 68.868 -0.053 0.000 0.862 96 T HN 0.416 nan 8.240 nan 0.000 0.438 97 D N 0.050 120.365 120.400 -0.142 0.000 2.104 97 D HA -0.100 4.532 4.640 -0.014 0.000 0.194 97 D C 1.756 177.971 176.300 -0.141 0.000 0.994 97 D CA 1.135 55.075 54.000 -0.100 0.000 0.830 97 D CB -0.602 40.193 40.800 -0.010 0.000 0.959 97 D HN 0.537 nan 8.370 nan 0.000 0.452 98 Y N 2.050 122.147 120.300 -0.338 0.000 2.151 98 Y HA -0.239 4.302 4.550 -0.015 0.000 0.284 98 Y C 2.110 177.748 175.900 -0.437 0.000 1.166 98 Y CA 1.679 59.526 58.100 -0.420 0.000 1.163 98 Y CB -0.071 37.881 38.460 -0.847 0.000 0.974 98 Y HN -0.207 nan 8.280 nan 0.000 0.511 99 R N 0.771 120.706 120.500 -0.941 0.000 2.096 99 R HA -0.134 4.198 4.340 -0.014 0.000 0.235 99 R C 2.536 178.535 176.300 -0.502 0.000 1.127 99 R CA 1.157 56.728 56.100 -0.881 0.000 0.968 99 R CB -1.338 28.486 30.300 -0.795 0.000 0.861 99 R HN 0.569 nan 8.270 nan 0.000 0.440 100 A N 1.407 124.014 122.820 -0.356 0.000 1.883 100 A HA -0.198 4.114 4.320 -0.014 0.000 0.217 100 A C 2.024 179.491 177.584 -0.194 0.000 1.186 100 A CA 1.565 53.470 52.037 -0.220 0.000 0.624 100 A CB -0.399 18.508 19.000 -0.154 0.000 0.822 100 A HN 0.380 nan 8.150 nan 0.000 0.444 101 E N -1.492 118.586 120.200 -0.204 0.000 2.153 101 E HA -0.116 4.226 4.350 -0.014 0.000 0.194 101 E C 1.142 177.647 176.600 -0.159 0.000 0.988 101 E CA 1.000 57.319 56.400 -0.136 0.000 0.811 101 E CB -0.125 29.534 29.700 -0.068 0.000 0.746 101 E HN 0.705 nan 8.360 nan 0.000 0.466 119 K N 1.308 121.718 120.400 0.016 0.000 1.984 119 K HA 0.078 4.390 4.320 -0.014 0.000 0.209 119 K C -1.200 175.411 176.600 0.018 0.000 1.046 119 K CA 2.229 58.525 56.287 0.015 0.000 0.934 119 K CB -1.204 31.302 32.500 0.010 0.000 0.717 119 K HN 0.136 nan 8.250 nan 0.000 0.438 120 P HA -0.282 nan 4.420 nan 0.000 0.218 120 P C 0.687 178.007 177.300 0.033 0.000 1.154 120 P CA 1.531 64.641 63.100 0.017 0.000 0.872 120 P CB -0.107 31.598 31.700 0.009 0.000 0.790 121 K N -0.903 119.521 120.400 0.041 0.000 2.015 121 K HA -0.245 4.066 4.320 -0.014 0.000 0.220 121 K C 2.199 178.838 176.600 0.064 0.000 1.055 121 K CA 2.691 59.015 56.287 0.061 0.000 0.951 121 K CB -1.022 31.512 32.500 0.057 0.000 0.725 121 K HN 0.091 nan 8.250 nan 0.000 0.449 122 T N -0.206 114.377 114.554 0.048 0.000 2.942 122 T HA -0.067 4.275 4.350 -0.014 0.000 0.265 122 T C 1.137 175.861 174.700 0.040 0.000 1.062 122 T CA 1.534 63.660 62.100 0.045 0.000 1.139 122 T CB -0.102 68.786 68.868 0.034 0.000 0.883 122 T HN 0.269 nan 8.240 nan 0.000 0.468 123 D N 0.203 120.623 120.400 0.033 0.000 2.216 123 D HA 0.063 4.695 4.640 -0.014 0.000 0.208 123 D C 2.062 178.380 176.300 0.029 0.000 0.960 123 D CA 1.387 55.404 54.000 0.027 0.000 0.861 123 D CB 0.276 41.087 40.800 0.018 0.000 0.985 123 D HN 0.492 nan 8.370 nan 0.000 0.493 124 V N -2.018 117.916 119.914 0.033 0.000 3.058 124 V HA 0.196 4.307 4.120 -0.014 0.000 0.233 124 V C 1.934 178.065 176.094 0.061 0.000 1.255 124 V CA -0.150 62.169 62.300 0.032 0.000 1.267 124 V CB -0.221 31.605 31.823 0.005 0.000 1.049 124 V HN 0.069 nan 8.190 nan 0.000 0.486 125 L N 0.192 121.463 121.223 0.080 0.000 1.970 125 L HA -0.101 4.230 4.340 -0.014 0.000 0.212 125 L C 2.633 179.612 176.870 0.181 0.000 1.071 125 L CA 2.664 57.592 54.840 0.147 0.000 0.751 125 L CB -0.357 41.799 42.059 0.162 0.000 0.889 125 L HN 0.388 nan 8.230 nan 0.000 0.432 126 L N -0.392 120.911 121.223 0.133 0.000 2.027 126 L HA -0.143 4.188 4.340 -0.014 0.000 0.206 126 L C -0.174 176.747 176.870 0.084 0.000 1.074 126 L CA 1.046 55.949 54.840 0.105 0.000 0.745 126 L CB -1.995 40.117 42.059 0.088 0.000 0.898 126 L HN 0.248 nan 8.230 nan 0.000 0.433 127 P HA -0.195 nan 4.420 nan 0.000 0.215 127 P C 1.515 178.865 177.300 0.084 0.000 1.157 127 P CA 1.921 65.060 63.100 0.066 0.000 0.868 127 P CB -0.018 31.715 31.700 0.055 0.000 0.788 128 A N 0.612 123.509 122.820 0.129 0.000 1.902 128 A HA -0.231 4.081 4.320 -0.014 0.000 0.217 128 A C 2.278 180.027 177.584 0.274 0.000 1.181 128 A CA 2.426 54.593 52.037 0.216 0.000 0.623 128 A CB -1.063 18.066 19.000 0.215 0.000 0.818 128 A HN 0.185 nan 8.150 nan 0.000 0.443 129 R N -0.569 120.066 120.500 0.225 0.000 2.115 129 R HA 0.007 4.338 4.340 -0.014 0.000 0.226 129 R C 1.636 177.799 176.300 -0.228 0.000 1.100 129 R CA 2.161 58.269 56.100 0.013 0.000 0.980 129 R CB -1.904 28.323 30.300 -0.122 0.000 0.875 129 R HN 0.262 nan 8.270 nan 0.000 0.445 130 T N 0.947 115.453 114.554 -0.079 0.000 2.684 130 T HA -0.171 4.170 4.350 -0.014 0.000 0.267 130 T C 1.527 176.154 174.700 -0.121 0.000 1.036 130 T CA 1.946 64.045 62.100 -0.002 0.000 1.148 130 T CB -0.212 68.709 68.868 0.088 0.000 0.863 130 T HN 0.447 nan 8.240 nan 0.000 0.436 131 K N 0.124 120.446 120.400 -0.129 0.000 2.002 131 K HA -0.057 4.254 4.320 -0.014 0.000 0.209 131 K C 2.090 178.401 176.600 -0.482 0.000 1.048 131 K CA 1.360 57.468 56.287 -0.297 0.000 0.930 131 K CB -0.370 32.067 32.500 -0.105 0.000 0.714 131 K HN 0.355 nan 8.250 nan 0.000 0.438 132 F N 1.285 121.031 119.950 -0.340 0.000 2.134 132 F HA -0.141 4.376 4.527 -0.016 0.000 0.299 132 F C 1.652 177.233 175.800 -0.365 0.000 1.097 132 F CA 1.168 58.992 58.000 -0.293 0.000 1.264 132 F CB 0.070 38.740 39.000 -0.551 0.000 1.001 132 F HN -0.005 nan 8.300 nan 0.000 0.479 133 L N -0.212 120.627 121.223 -0.640 0.000 2.201 133 L HA -0.091 4.241 4.340 -0.014 0.000 0.212 133 L C 2.729 179.298 176.870 -0.503 0.000 1.105 133 L CA 0.967 55.291 54.840 -0.859 0.000 0.775 133 L CB -1.489 39.663 42.059 -1.511 0.000 0.913 133 L HN 0.338 nan 8.230 nan 0.000 0.440 134 G N 0.071 108.667 108.800 -0.340 0.000 2.421 134 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.216 134 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.216 134 G C 1.474 176.301 174.900 -0.121 0.000 1.171 134 G CA 0.477 45.498 45.100 -0.133 0.000 0.775 134 G HN 0.247 nan 8.290 nan 0.000 0.543 135 F N 0.506 120.390 119.950 -0.109 0.000 2.102 135 F HA -0.060 4.459 4.527 -0.013 0.000 0.298 135 F C 2.678 178.443 175.800 -0.059 0.000 1.105 135 F CA 0.076 58.047 58.000 -0.048 0.000 1.239 135 F CB -0.133 38.833 39.000 -0.057 0.000 0.991 135 F HN 0.007 nan 8.300 nan 0.000 0.474 136 I N 0.326 120.789 120.570 -0.179 0.000 2.163 136 I HA -0.266 3.895 4.170 -0.014 0.000 0.243 136 I C 2.420 178.493 176.117 -0.073 0.000 1.085 136 I CA 1.685 62.821 61.300 -0.275 0.000 1.347 136 I CB -1.821 35.821 38.000 -0.597 0.000 1.044 136 I HN 0.149 nan 8.210 nan 0.000 0.408 137 T N 0.734 115.254 114.554 -0.057 0.000 2.759 137 T HA -0.237 4.104 4.350 -0.014 0.000 0.269 137 T C 1.955 176.685 174.700 0.050 0.000 1.042 137 T CA 1.713 63.825 62.100 0.019 0.000 1.140 137 T CB -0.170 68.747 68.868 0.081 0.000 0.864 137 T HN 0.348 nan 8.240 nan 0.000 0.455 138 K N 0.073 120.523 120.400 0.084 0.000 2.057 138 K HA -0.102 4.209 4.320 -0.014 0.000 0.207 138 K C 1.910 178.509 176.600 -0.001 0.000 1.049 138 K CA 1.361 57.676 56.287 0.046 0.000 0.931 138 K CB -0.314 32.231 32.500 0.075 0.000 0.714 138 K HN 0.265 nan 8.250 nan 0.000 0.440 139 F N 1.435 121.362 119.950 -0.038 0.000 2.102 139 F HA -0.131 4.386 4.527 -0.017 0.000 0.298 139 F C 2.088 177.860 175.800 -0.047 0.000 1.105 139 F CA 1.189 59.161 58.000 -0.047 0.000 1.239 139 F CB -0.328 38.625 39.000 -0.079 0.000 0.991 139 F HN -0.040 nan 8.300 nan 0.000 0.474 140 L N 0.448 121.735 121.223 0.106 0.000 2.012 140 L HA -0.259 4.073 4.340 -0.014 0.000 0.210 140 L C 2.487 179.370 176.870 0.022 0.000 1.073 140 L CA 1.873 56.733 54.840 0.034 0.000 0.748 140 L CB -0.872 41.179 42.059 -0.012 0.000 0.891 140 L HN 0.181 nan 8.230 nan 0.000 0.431 141 K N 1.357 121.764 120.400 0.012 0.000 2.439 141 K HA -0.141 4.171 4.320 -0.014 0.000 0.197 141 K C 1.689 178.281 176.600 -0.014 0.000 1.041 141 K CA 1.083 57.369 56.287 -0.003 0.000 0.970 141 K CB -0.142 32.355 32.500 -0.005 0.000 0.773 141 K HN 0.429 nan 8.250 nan 0.000 0.479 142 K N 0.662 121.047 120.400 -0.026 0.000 2.404 142 K HA 0.040 4.351 4.320 -0.014 0.000 0.194 142 K C -0.176 176.418 176.600 -0.010 0.000 1.023 142 K CA 0.043 56.307 56.287 -0.038 0.000 1.094 142 K CB -0.016 32.429 32.500 -0.091 0.000 0.841 142 K HN 0.102 nan 8.250 nan 0.000 0.523 143 N N 1.236 119.946 118.700 0.016 0.000 2.479 143 N HA 0.014 4.746 4.740 -0.014 0.000 0.261 143 N C 0.314 175.843 175.510 0.033 0.000 0.979 143 N CA -0.325 52.751 53.050 0.043 0.000 0.930 143 N CB 1.476 40.014 38.487 0.085 0.000 1.172 143 N HN 0.228 nan 8.380 nan 0.000 0.499 144 S N 1.348 117.066 115.700 0.029 0.000 2.507 144 S HA -0.141 4.320 4.470 -0.014 0.000 0.235 144 S C 1.756 176.359 174.600 0.007 0.000 0.988 144 S CA 1.083 59.291 58.200 0.014 0.000 0.944 144 S CB -0.227 62.983 63.200 0.016 0.000 0.762 144 S HN 0.601 nan 8.310 nan 0.000 0.526 145 S N 0.632 116.352 115.700 0.033 0.000 2.461 145 S HA 0.358 4.819 4.470 -0.014 0.000 0.228 145 S C 1.824 176.307 174.600 -0.194 0.000 1.005 145 S CA 0.758 58.975 58.200 0.028 0.000 0.942 145 S CB -0.833 62.501 63.200 0.223 0.000 0.776 145 S HN 1.471 nan 8.310 nan 0.000 0.514 146 G N 0.064 108.752 108.800 -0.187 0.000 2.195 146 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.246 146 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.246 146 G C -0.025 174.664 174.900 -0.352 0.000 0.984 146 G CA 0.117 45.031 45.100 -0.310 0.000 0.633 146 G HN 0.529 nan 8.290 nan 0.000 0.525 147 F N -0.281 119.745 119.950 0.127 0.000 2.411 147 F HA 0.670 5.192 4.527 -0.008 0.000 0.324 147 F C 1.847 177.711 175.800 0.106 0.000 1.086 147 F CA -0.921 57.173 58.000 0.156 0.000 1.028 147 F CB 0.789 39.848 39.000 0.099 0.000 1.284 147 F HN -0.107 nan 8.300 nan 0.000 0.501 148 L N 0.481 121.871 121.223 0.278 0.000 2.056 148 L HA -0.004 4.327 4.340 -0.014 0.000 0.207 148 L C -0.151 176.811 176.870 0.153 0.000 1.078 148 L CA 0.883 55.778 54.840 0.091 0.000 0.749 148 L CB -0.180 41.836 42.059 -0.072 0.000 0.901 148 L HN 0.269 nan 8.230 nan 0.000 0.433 149 V N -0.668 119.334 119.914 0.148 0.000 2.623 149 V HA 0.703 4.814 4.120 -0.014 0.000 0.304 149 V C 0.281 176.454 176.094 0.132 0.000 1.054 149 V CA -0.391 61.988 62.300 0.131 0.000 0.882 149 V CB 0.961 32.816 31.823 0.053 0.000 1.002 149 V HN 0.486 nan 8.190 nan 0.000 0.424 150 G N 4.703 113.587 108.800 0.140 0.000 2.698 150 G HA2 -0.173 3.779 3.960 -0.014 0.000 0.233 150 G HA3 -0.173 3.779 3.960 -0.014 0.000 0.233 150 G C 0.059 175.063 174.900 0.173 0.000 1.352 150 G CA 0.360 45.534 45.100 0.123 0.000 0.879 150 G HN 1.128 nan 8.290 nan 0.000 0.567 151 D N -0.045 120.436 120.400 0.135 0.000 2.402 151 D HA 0.273 4.905 4.640 -0.014 0.000 0.216 151 D C 0.621 177.006 176.300 0.141 0.000 1.128 151 D CA 0.645 54.765 54.000 0.200 0.000 0.833 151 D CB 0.407 41.288 40.800 0.135 0.000 0.971 151 D HN 0.718 nan 8.370 nan 0.000 0.503 152 K N 0.052 120.360 120.400 -0.153 0.000 2.512 152 K HA 0.391 4.702 4.320 -0.014 0.000 0.263 152 K C -0.947 175.051 176.600 -1.005 0.000 0.966 152 K CA -1.023 54.936 56.287 -0.547 0.000 0.851 152 K CB 2.617 35.004 32.500 -0.189 0.000 1.395 152 K HN 0.002 nan 8.250 nan 0.000 0.440 153 I N 2.643 122.461 120.570 -1.252 0.000 2.752 153 I HA -0.014 4.148 4.170 -0.014 0.000 0.287 153 I C -0.254 175.723 176.117 -0.233 0.000 1.188 153 I CA 0.811 61.619 61.300 -0.821 0.000 1.427 153 I CB 0.594 38.324 38.000 -0.450 0.000 1.365 153 I HN 0.796 nan 8.210 nan 0.000 0.585 154 S N 6.679 122.313 115.700 -0.109 0.000 2.704 154 S HA 0.344 4.805 4.470 -0.014 0.000 0.296 154 S C 0.620 175.241 174.600 0.036 0.000 1.138 154 S CA -0.820 57.397 58.200 0.028 0.000 0.875 154 S CB 1.031 64.203 63.200 -0.047 0.000 1.151 154 S HN 0.864 nan 8.310 nan 0.000 0.500 155 W N 0.243 121.533 121.300 -0.017 0.000 2.425 155 W HA 0.031 4.676 4.660 -0.024 0.000 0.277 155 W C 1.318 177.802 176.519 -0.059 0.000 1.231 155 W CA 0.838 58.146 57.345 -0.062 0.000 1.248 155 W CB -1.220 28.204 29.460 -0.059 0.000 1.117 155 W HN 0.459 nan 8.180 nan 0.000 0.568 156 V N 2.449 121.970 119.914 -0.654 0.000 2.548 156 V HA -0.228 3.884 4.120 -0.014 0.000 0.249 156 V C 2.224 178.185 176.094 -0.221 0.000 1.055 156 V CA 2.479 64.415 62.300 -0.606 0.000 1.065 156 V CB -0.485 30.882 31.823 -0.760 0.000 0.681 156 V HN -0.082 nan 8.190 nan 0.000 0.462 157 D N 0.161 120.517 120.400 -0.072 0.000 2.104 157 D HA -0.190 4.441 4.640 -0.014 0.000 0.194 157 D C 2.107 178.466 176.300 0.099 0.000 0.994 157 D CA 1.850 55.948 54.000 0.164 0.000 0.830 157 D CB -0.206 40.732 40.800 0.230 0.000 0.959 157 D HN 0.432 nan 8.370 nan 0.000 0.452 158 L N 0.235 121.467 121.223 0.015 0.000 2.012 158 L HA -0.190 4.142 4.340 -0.014 0.000 0.210 158 L C 2.571 179.443 176.870 0.003 0.000 1.073 158 L CA 0.602 55.445 54.840 0.005 0.000 0.748 158 L CB -0.467 41.587 42.059 -0.009 0.000 0.891 158 L HN 0.065 nan 8.230 nan 0.000 0.431 159 L N -0.577 120.620 121.223 -0.043 0.000 2.027 159 L HA -0.127 4.204 4.340 -0.014 0.000 0.206 159 L C 2.373 179.122 176.870 -0.202 0.000 1.074 159 L CA 1.557 56.311 54.840 -0.143 0.000 0.745 159 L CB -0.324 41.599 42.059 -0.226 0.000 0.898 159 L HN -0.092 nan 8.230 nan 0.000 0.433 160 V N 0.096 119.927 119.914 -0.138 0.000 2.295 160 V HA -0.278 3.833 4.120 -0.014 0.000 0.246 160 V C 2.785 178.971 176.094 0.152 0.000 1.049 160 V CA 1.689 63.994 62.300 0.008 0.000 1.024 160 V CB -1.359 30.474 31.823 0.016 0.000 0.648 160 V HN 0.597 nan 8.190 nan 0.000 0.447 161 A N -0.061 122.862 122.820 0.172 0.000 1.933 161 A HA -0.250 4.061 4.320 -0.014 0.000 0.218 161 A C 2.189 179.833 177.584 0.099 0.000 1.175 161 A CA 2.042 54.169 52.037 0.150 0.000 0.628 161 A CB -0.483 18.543 19.000 0.043 0.000 0.814 161 A HN 0.583 nan 8.150 nan 0.000 0.444 162 E N -0.606 119.644 120.200 0.084 0.000 2.106 162 E HA -0.220 4.121 4.350 -0.014 0.000 0.192 162 E C 1.780 178.441 176.600 0.102 0.000 0.984 162 E CA 1.735 58.185 56.400 0.082 0.000 0.806 162 E CB -0.418 29.334 29.700 0.085 0.000 0.750 162 E HN 0.759 nan 8.360 nan 0.000 0.458 163 H N -0.596 118.513 119.070 0.065 0.000 2.326 163 H HA -0.024 4.523 4.556 -0.014 0.000 0.301 163 H C 1.861 177.220 175.328 0.052 0.000 1.081 163 H CA 2.000 58.119 56.048 0.119 0.000 1.334 163 H CB -0.286 29.645 29.762 0.281 0.000 1.385 163 H HN 0.092 nan 8.280 nan 0.000 0.504 164 V N 0.773 120.706 119.914 0.032 0.000 2.343 164 V HA -0.259 3.852 4.120 -0.014 0.000 0.247 164 V C 2.729 178.769 176.094 -0.090 0.000 1.051 164 V CA 1.647 63.946 62.300 -0.002 0.000 1.036 164 V CB -1.285 30.670 31.823 0.220 0.000 0.654 164 V HN 0.690 nan 8.190 nan 0.000 0.451 165 A N 0.150 122.950 122.820 -0.033 0.000 1.877 165 A HA -0.293 4.018 4.320 -0.014 0.000 0.216 165 A C 2.087 179.619 177.584 -0.087 0.000 1.186 165 A CA 2.178 54.194 52.037 -0.034 0.000 0.620 165 A CB -0.705 18.294 19.000 -0.002 0.000 0.822 165 A HN 0.579 nan 8.150 nan 0.000 0.443 166 D N -0.745 119.584 120.400 -0.118 0.000 2.084 166 D HA -0.165 4.466 4.640 -0.014 0.000 0.194 166 D C 1.979 178.145 176.300 -0.225 0.000 0.990 166 D CA 1.677 55.600 54.000 -0.130 0.000 0.826 166 D CB -0.205 40.539 40.800 -0.092 0.000 0.971 166 D HN 0.238 nan 8.370 nan 0.000 0.453 167 M N 0.135 119.460 119.600 -0.459 0.000 2.159 167 M HA -0.087 4.384 4.480 -0.014 0.000 0.263 167 M C 2.220 178.303 176.300 -0.362 0.000 1.063 167 M CA 1.235 56.182 55.300 -0.589 0.000 1.110 167 M CB -1.327 30.459 32.600 -1.356 0.000 1.374 167 M HN 0.057 nan 8.290 nan 0.000 0.411 168 T N 0.854 115.254 114.554 -0.257 0.000 2.821 168 T HA -0.070 4.271 4.350 -0.014 0.000 0.267 168 T C 1.685 176.372 174.700 -0.021 0.000 1.046 168 T CA 1.054 63.136 62.100 -0.031 0.000 1.139 168 T CB -0.257 68.641 68.868 0.050 0.000 0.871 168 T HN 0.302 nan 8.240 nan 0.000 0.454 169 N N 1.407 120.078 118.700 -0.049 0.000 2.104 169 N HA -0.065 4.666 4.740 -0.014 0.000 0.190 169 N C 2.017 177.513 175.510 -0.023 0.000 1.024 169 N CA 1.158 54.191 53.050 -0.029 0.000 0.853 169 N CB -0.192 38.274 38.487 -0.034 0.000 1.008 169 N HN 0.448 nan 8.380 nan 0.000 0.424 170 R N -0.225 120.250 120.500 -0.042 0.000 2.093 170 R HA 0.116 4.447 4.340 -0.014 0.000 0.224 170 R C 0.044 176.346 176.300 0.003 0.000 1.101 170 R CA 0.638 56.725 56.100 -0.022 0.000 0.979 170 R CB 0.368 30.645 30.300 -0.038 0.000 0.877 170 R HN -0.041 nan 8.270 nan 0.000 0.441 171 V N 1.990 121.912 119.914 0.013 0.000 2.454 171 V HA 0.164 4.276 4.120 -0.014 0.000 0.267 171 V C -2.055 174.098 176.094 0.098 0.000 0.993 171 V CA -1.218 61.120 62.300 0.064 0.000 0.836 171 V CB 1.808 33.692 31.823 0.103 0.000 1.055 171 V HN -0.036 nan 8.190 nan 0.000 0.452 172 P HA -0.230 nan 4.420 nan 0.000 0.217 172 P C 1.507 178.876 177.300 0.115 0.000 1.151 172 P CA 1.489 64.638 63.100 0.081 0.000 0.849 172 P CB 0.310 32.042 31.700 0.054 0.000 0.787 173 E N -1.632 118.637 120.200 0.116 0.000 2.478 173 E HA -0.218 4.123 4.350 -0.014 0.000 0.198 173 E C 1.700 178.400 176.600 0.167 0.000 1.046 173 E CA 0.170 56.639 56.400 0.116 0.000 0.870 173 E CB -1.038 28.712 29.700 0.083 0.000 0.818 173 E HN 0.248 nan 8.360 nan 0.000 0.527 174 Y N 0.873 121.221 120.300 0.081 0.000 2.151 174 Y HA -0.214 4.327 4.550 -0.015 0.000 0.284 174 Y C 1.828 177.819 175.900 0.152 0.000 1.166 174 Y CA 1.643 59.803 58.100 0.100 0.000 1.163 174 Y CB 0.033 38.531 38.460 0.063 0.000 0.974 174 Y HN 0.201 nan 8.280 nan 0.000 0.511 175 I N 0.770 121.489 120.570 0.248 0.000 3.793 175 I HA 0.023 4.184 4.170 -0.014 0.000 0.315 175 I C 0.153 176.390 176.117 0.199 0.000 1.275 175 I CA 0.210 61.647 61.300 0.229 0.000 1.214 175 I CB -0.570 37.565 38.000 0.225 0.000 1.018 175 I HN 0.097 nan 8.210 nan 0.000 0.439 176 E N 0.267 120.549 120.200 0.137 0.000 2.324 176 E HA 0.381 4.722 4.350 -0.014 0.000 0.271 176 E C 1.150 177.714 176.600 -0.060 0.000 1.028 176 E CA 0.658 57.083 56.400 0.041 0.000 0.890 176 E CB 0.145 29.861 29.700 0.027 0.000 1.004 176 E HN 0.382 nan 8.360 nan 0.000 0.431 177 G N 3.162 111.827 108.800 -0.224 0.000 2.176 177 G HA2 -0.276 3.675 3.960 -0.014 0.000 0.232 177 G HA3 -0.276 3.675 3.960 -0.014 0.000 0.232 177 G C 0.071 174.352 174.900 -1.032 0.000 0.986 177 G CA -0.435 44.294 45.100 -0.618 0.000 0.643 177 G HN 0.503 nan 8.290 nan 0.000 0.522 178 F N 0.862 120.776 119.950 -0.059 0.000 2.593 178 F HA 0.361 4.880 4.527 -0.014 0.000 0.336 178 F C -1.170 174.611 175.800 -0.032 0.000 1.491 178 F CA -1.333 56.630 58.000 -0.063 0.000 1.114 178 F CB 1.600 40.544 39.000 -0.094 0.000 1.468 178 F HN -0.075 nan 8.300 nan 0.000 0.579 179 P HA -0.137 nan 4.420 nan 0.000 0.217 179 P C 1.066 178.402 177.300 0.061 0.000 1.150 179 P CA 1.459 64.585 63.100 0.043 0.000 0.832 179 P CB 0.458 32.158 31.700 -0.000 0.000 0.787 180 E N -0.219 120.018 120.200 0.061 0.000 2.110 180 E HA -0.096 4.245 4.350 -0.014 0.000 0.193 180 E C 2.117 178.765 176.600 0.080 0.000 0.988 180 E CA 0.808 57.240 56.400 0.054 0.000 0.804 180 E CB -1.192 28.530 29.700 0.036 0.000 0.745 180 E HN 0.036 nan 8.360 nan 0.000 0.458 181 V N 0.961 120.933 119.914 0.097 0.000 2.358 181 V HA -0.248 3.863 4.120 -0.014 0.000 0.246 181 V C 2.278 178.458 176.094 0.143 0.000 1.047 181 V CA 1.771 64.124 62.300 0.088 0.000 1.035 181 V CB -0.380 31.469 31.823 0.043 0.000 0.658 181 V HN 0.204 nan 8.190 nan 0.000 0.452 182 K N 0.320 120.801 120.400 0.134 0.000 2.063 182 K HA -0.195 4.117 4.320 -0.014 0.000 0.208 182 K C 2.205 178.858 176.600 0.089 0.000 1.048 182 K CA 1.614 57.971 56.287 0.116 0.000 0.928 182 K CB -0.350 32.208 32.500 0.097 0.000 0.713 182 K HN 0.426 nan 8.250 nan 0.000 0.442 183 A N 1.059 123.924 122.820 0.076 0.000 1.902 183 A HA -0.236 4.076 4.320 -0.014 0.000 0.217 183 A C 2.171 179.781 177.584 0.044 0.000 1.181 183 A CA 1.763 53.826 52.037 0.043 0.000 0.623 183 A CB -0.965 18.053 19.000 0.030 0.000 0.818 183 A HN 0.578 nan 8.150 nan 0.000 0.443 184 H N -0.788 118.273 119.070 -0.015 0.000 2.326 184 H HA -0.095 4.452 4.556 -0.016 0.000 0.301 184 H C 2.016 177.346 175.328 0.002 0.000 1.081 184 H CA 1.874 57.908 56.048 -0.024 0.000 1.334 184 H CB -0.327 29.424 29.762 -0.017 0.000 1.385 184 H HN 0.446 nan 8.280 nan 0.000 0.504 185 M N 0.606 120.264 119.600 0.098 0.000 2.082 185 M HA -0.170 4.301 4.480 -0.014 0.000 0.258 185 M C 1.889 178.169 176.300 -0.033 0.000 1.069 185 M CA 1.805 57.129 55.300 0.041 0.000 1.102 185 M CB -0.091 32.572 32.600 0.106 0.000 1.336 185 M HN 0.281 nan 8.290 nan 0.000 0.404 186 E N -0.214 119.976 120.200 -0.016 0.000 2.072 186 E HA -0.203 4.139 4.350 -0.014 0.000 0.190 186 E C 2.009 178.578 176.600 -0.052 0.000 0.982 186 E CA 0.991 57.377 56.400 -0.023 0.000 0.803 186 E CB -0.513 29.183 29.700 -0.007 0.000 0.755 186 E HN 0.580 nan 8.360 nan 0.000 0.453 187 R N 0.715 121.162 120.500 -0.088 0.000 2.083 187 R HA -0.136 4.195 4.340 -0.014 0.000 0.237 187 R C 2.214 178.455 176.300 -0.099 0.000 1.137 187 R CA 1.194 57.230 56.100 -0.105 0.000 0.951 187 R CB -0.076 30.120 30.300 -0.173 0.000 0.851 187 R HN 0.055 nan 8.270 nan 0.000 0.434 188 I N 1.248 121.714 120.570 -0.173 0.000 2.202 188 I HA -0.225 3.937 4.170 -0.014 0.000 0.242 188 I C 2.223 178.306 176.117 -0.056 0.000 1.091 188 I CA 1.464 62.687 61.300 -0.128 0.000 1.368 188 I CB -1.281 36.576 38.000 -0.239 0.000 1.058 188 I HN 0.343 nan 8.210 nan 0.000 0.410 189 Q N 0.098 119.869 119.800 -0.048 0.000 2.378 189 Q HA -0.103 4.228 4.340 -0.014 0.000 0.205 189 Q C 1.657 177.655 176.000 -0.003 0.000 0.954 189 Q CA 0.638 56.435 55.803 -0.010 0.000 0.901 189 Q CB 0.085 28.822 28.738 -0.002 0.000 0.981 189 Q HN 0.542 nan 8.270 nan 0.000 0.483 190 Q N 0.056 119.849 119.800 -0.011 0.000 2.360 190 Q HA 0.079 4.411 4.340 -0.014 0.000 0.202 190 Q C 0.191 176.195 176.000 0.005 0.000 0.915 190 Q CA 0.256 56.058 55.803 -0.002 0.000 0.943 190 Q CB 0.284 29.018 28.738 -0.007 0.000 1.064 190 Q HN 0.188 nan 8.270 nan 0.000 0.511 191 T N 3.321 117.879 114.554 0.006 0.000 2.822 191 T HA -0.008 4.334 4.350 -0.014 0.000 0.288 191 T C -1.607 173.102 174.700 0.016 0.000 0.991 191 T CA -0.766 61.343 62.100 0.015 0.000 1.176 191 T CB 0.673 69.544 68.868 0.007 0.000 0.951 191 T HN 0.054 nan 8.240 nan 0.000 0.526 192 P HA -0.158 nan 4.420 nan 0.000 0.215 192 P C 1.569 178.888 177.300 0.032 0.000 1.163 192 P CA 1.279 64.394 63.100 0.024 0.000 0.894 192 P CB 0.157 31.871 31.700 0.024 0.000 0.791 193 R N -1.285 119.229 120.500 0.023 0.000 2.115 193 R HA -0.056 4.275 4.340 -0.014 0.000 0.230 193 R C 2.111 178.454 176.300 0.072 0.000 1.111 193 R CA 0.938 57.059 56.100 0.034 0.000 0.976 193 R CB -0.592 29.704 30.300 -0.006 0.000 0.870 193 R HN 0.208 nan 8.270 nan 0.000 0.445 194 I N 0.912 121.512 120.570 0.050 0.000 2.333 194 I HA -0.186 3.976 4.170 -0.014 0.000 0.246 194 I C 2.297 178.488 176.117 0.124 0.000 1.106 194 I CA 1.198 62.557 61.300 0.098 0.000 1.411 194 I CB -0.907 37.115 38.000 0.036 0.000 1.082 194 I HN 0.128 nan 8.210 nan 0.000 0.420 195 K N 1.505 121.945 120.400 0.066 0.000 2.032 195 K HA -0.251 4.060 4.320 -0.014 0.000 0.209 195 K C 2.238 178.864 176.600 0.045 0.000 1.048 195 K CA 1.722 58.034 56.287 0.041 0.000 0.927 195 K CB -0.038 32.475 32.500 0.023 0.000 0.712 195 K HN 0.108 nan 8.250 nan 0.000 0.441 196 K N 0.150 120.592 120.400 0.070 0.000 2.057 196 K HA -0.202 4.110 4.320 -0.014 0.000 0.207 196 K C 2.071 178.738 176.600 0.112 0.000 1.049 196 K CA 1.539 57.871 56.287 0.075 0.000 0.931 196 K CB -0.344 32.209 32.500 0.089 0.000 0.714 196 K HN 0.476 nan 8.250 nan 0.000 0.440 197 W N 1.521 122.821 121.300 -0.000 0.000 2.379 197 W HA -0.197 4.457 4.660 -0.010 0.000 0.307 197 W C 1.523 178.046 176.519 0.007 0.000 1.200 197 W CA 1.031 58.383 57.345 0.011 0.000 1.297 197 W CB -0.217 29.255 29.460 0.020 0.000 1.140 197 W HN 0.013 nan 8.180 nan 0.000 0.507 198 I N 1.227 121.708 120.570 -0.148 0.000 2.286 198 I HA -0.316 3.845 4.170 -0.014 0.000 0.248 198 I C 2.222 178.184 176.117 -0.258 0.000 1.115 198 I CA 1.681 62.828 61.300 -0.256 0.000 1.392 198 I CB -0.598 37.360 38.000 -0.070 0.000 1.065 198 I HN 0.009 nan 8.210 nan 0.000 0.418 199 E N 0.006 120.110 120.200 -0.160 0.000 2.204 199 E HA -0.179 4.163 4.350 -0.014 0.000 0.194 199 E C 1.880 178.377 176.600 -0.172 0.000 0.989 199 E CA 1.783 58.105 56.400 -0.129 0.000 0.824 199 E CB -0.015 29.645 29.700 -0.066 0.000 0.756 199 E HN 0.597 nan 8.360 nan 0.000 0.477 200 T N -1.346 113.059 114.554 -0.248 0.000 3.010 200 T HA 0.090 4.431 4.350 -0.014 0.000 0.257 200 T C 0.797 175.240 174.700 -0.428 0.000 1.020 200 T CA -0.608 61.344 62.100 -0.246 0.000 0.938 200 T CB -0.028 68.773 68.868 -0.111 0.000 1.049 200 T HN 0.034 nan 8.240 nan 0.000 0.522 201 R N 1.510 121.547 120.500 -0.772 0.000 2.679 201 R HA 0.481 4.813 4.340 -0.014 0.000 0.269 201 R C -2.776 173.278 176.300 -0.410 0.000 1.076 201 R CA -1.514 54.021 56.100 -0.941 0.000 1.160 201 R CB -1.060 28.427 30.300 -1.355 0.000 1.054 201 R HN 0.001 nan 8.270 nan 0.000 0.507 202 P HA -0.030 nan 4.420 nan 0.000 0.265 202 P C -1.055 176.162 177.300 -0.139 0.000 1.193 202 P CA 0.257 63.277 63.100 -0.133 0.000 0.765 202 P CB 0.455 32.120 31.700 -0.059 0.000 0.823 203 E N 1.634 121.768 120.200 -0.110 0.000 2.105 203 E HA 0.265 4.606 4.350 -0.014 0.000 0.285 203 E C 0.022 176.576 176.600 -0.077 0.000 1.055 203 E CA -0.198 56.145 56.400 -0.095 0.000 0.843 203 E CB 0.372 30.027 29.700 -0.075 0.000 1.067 203 E HN 0.459 nan 8.360 nan 0.000 0.398 204 T N -0.389 114.109 114.554 -0.093 0.000 2.916 204 T HA 0.378 4.719 4.350 -0.014 0.000 0.292 204 T C -1.775 172.886 174.700 -0.065 0.000 1.055 204 T CA -1.653 60.387 62.100 -0.101 0.000 1.009 204 T CB 1.699 70.434 68.868 -0.222 0.000 1.118 204 T HN 0.158 nan 8.240 nan 0.000 0.497 205 P HA 0.163 nan 4.420 nan 0.000 0.229 205 P C 0.033 177.435 177.300 0.169 0.000 1.160 205 P CA 0.377 63.526 63.100 0.081 0.000 0.777 205 P CB -0.133 31.637 31.700 0.116 0.000 0.814 206 F N 0.000 119.970 119.950 0.034 0.000 2.286 206 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 206 F CA 0.000 58.035 58.000 0.058 0.000 1.383 206 F CB 0.000 39.029 39.000 0.048 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574