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 1oni_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 2.247 117.952 115.700 0.009 0.000 2.560 3 S HA 0.445 4.916 4.470 0.001 0.000 0.284 3 S C -0.343 174.265 174.600 0.013 0.000 1.327 3 S CA 0.304 58.510 58.200 0.010 0.000 1.055 3 S CB 0.333 63.538 63.200 0.009 0.000 0.868 3 S HN 0.416 nan 8.310 nan 0.000 0.506 4 L N 3.295 124.527 121.223 0.015 0.000 2.334 4 L HA 0.542 4.883 4.340 0.001 0.000 0.276 4 L C -0.221 176.661 176.870 0.020 0.000 1.014 4 L CA -0.740 54.111 54.840 0.019 0.000 0.815 4 L CB 1.302 43.376 42.059 0.025 0.000 1.268 4 L HN 0.533 nan 8.230 nan 0.000 0.428 5 I N 3.669 124.251 120.570 0.021 0.000 2.452 5 I HA 0.228 4.399 4.170 0.001 0.000 0.287 5 I C 0.199 176.333 176.117 0.029 0.000 1.079 5 I CA 0.079 61.392 61.300 0.021 0.000 1.387 5 I CB 0.389 38.400 38.000 0.017 0.000 1.404 5 I HN 0.464 nan 8.210 nan 0.000 0.522 6 R N 7.845 128.362 120.500 0.028 0.000 2.502 6 R HA 0.580 4.921 4.340 0.001 0.000 0.300 6 R C -1.385 174.933 176.300 0.030 0.000 0.984 6 R CA -0.716 55.406 56.100 0.036 0.000 0.882 6 R CB 1.614 31.935 30.300 0.034 0.000 1.180 6 R HN 0.713 nan 8.270 nan 0.000 0.444 7 R N 2.188 122.709 120.500 0.035 0.000 2.651 7 R HA 0.412 4.752 4.340 0.001 0.000 0.278 7 R C -0.740 175.581 176.300 0.035 0.000 1.010 7 R CA -0.903 55.214 56.100 0.028 0.000 0.896 7 R CB 2.625 32.938 30.300 0.021 0.000 1.211 7 R HN 0.230 nan 8.270 nan 0.000 0.456 8 V N 3.874 123.805 119.914 0.029 0.000 2.732 8 V HA 0.282 4.403 4.120 0.001 0.000 0.297 8 V C 0.256 176.366 176.094 0.027 0.000 1.060 8 V CA -0.325 61.995 62.300 0.034 0.000 1.038 8 V CB 1.217 33.057 31.823 0.028 0.000 1.003 8 V HN 0.503 nan 8.190 nan 0.000 0.481 9 I N 3.400 123.989 120.570 0.032 0.000 2.377 9 I HA 0.474 4.645 4.170 0.001 0.000 0.293 9 I C 0.105 176.236 176.117 0.023 0.000 0.987 9 I CA 0.191 61.504 61.300 0.022 0.000 1.185 9 I CB 1.361 39.373 38.000 0.020 0.000 1.341 9 I HN 0.641 nan 8.210 nan 0.000 0.455 10 S N 4.115 119.823 115.700 0.013 0.000 2.706 10 S HA 0.450 4.921 4.470 0.001 0.000 0.270 10 S C -0.707 173.896 174.600 0.005 0.000 1.163 10 S CA -0.356 57.851 58.200 0.012 0.000 1.042 10 S CB 1.040 64.244 63.200 0.006 0.000 1.079 10 S HN 0.777 nan 8.310 nan 0.000 0.474 11 T N 2.966 117.524 114.554 0.006 0.000 2.841 11 T HA 0.671 5.022 4.350 0.001 0.000 0.283 11 T C 1.033 175.736 174.700 0.005 0.000 1.000 11 T CA 0.004 62.105 62.100 0.002 0.000 0.977 11 T CB 1.320 70.186 68.868 -0.003 0.000 0.979 11 T HN 0.812 nan 8.240 nan 0.000 0.446 12 A N 3.930 126.751 122.820 0.002 0.000 2.209 12 A HA 0.127 4.448 4.320 0.001 0.000 0.212 12 A C 1.982 179.569 177.584 0.006 0.000 1.158 12 A CA 0.577 52.616 52.037 0.004 0.000 0.742 12 A CB -0.303 18.698 19.000 0.001 0.000 0.790 12 A HN 0.760 nan 8.150 nan 0.000 0.472 13 K N -0.029 120.375 120.400 0.006 0.000 2.486 13 K HA 0.202 4.523 4.320 0.001 0.000 0.194 13 K C 0.611 177.218 176.600 0.012 0.000 1.033 13 K CA 0.875 57.167 56.287 0.007 0.000 1.004 13 K CB -0.293 32.209 32.500 0.003 0.000 0.798 13 K HN 0.481 nan 8.250 nan 0.000 0.495 14 A N 1.765 124.594 122.820 0.014 0.000 2.423 14 A HA 0.595 4.915 4.320 0.001 0.000 0.304 14 A C -2.765 174.836 177.584 0.029 0.000 1.104 14 A CA -1.793 50.258 52.037 0.022 0.000 0.757 14 A CB 1.242 20.256 19.000 0.024 0.000 1.313 14 A HN -0.175 nan 8.150 nan 0.000 0.423 15 P HA 0.274 nan 4.420 nan 0.000 0.269 15 P C 0.449 177.777 177.300 0.046 0.000 1.209 15 P CA 0.352 63.478 63.100 0.042 0.000 0.776 15 P CB 0.547 32.280 31.700 0.055 0.000 0.876 16 G N 1.599 110.412 108.800 0.022 0.000 2.544 16 G HA2 0.399 4.360 3.960 0.001 0.000 0.242 16 G HA3 0.399 4.360 3.960 0.001 0.000 0.242 16 G C -0.236 174.652 174.900 -0.020 0.000 1.247 16 G CA -0.246 44.850 45.100 -0.007 0.000 0.840 16 G HN 0.633 nan 8.290 nan 0.000 0.578 17 A N 0.837 123.576 122.820 -0.135 0.000 2.477 17 A HA 0.343 4.663 4.320 0.001 0.000 0.246 17 A C 1.331 178.765 177.584 -0.251 0.000 1.078 17 A CA -0.005 51.794 52.037 -0.397 0.000 0.770 17 A CB 0.003 18.432 19.000 -0.952 0.000 1.011 17 A HN 1.218 nan 8.150 nan 0.000 0.494 18 I N 0.133 120.647 120.570 -0.093 0.000 3.883 18 I HA 0.500 4.671 4.170 0.001 0.000 0.326 18 I C 0.601 176.719 176.117 0.003 0.000 1.283 18 I CA 0.337 61.642 61.300 0.008 0.000 1.161 18 I CB -0.133 37.930 38.000 0.105 0.000 1.012 18 I HN 0.543 nan 8.210 nan 0.000 0.421 19 G N 1.657 110.379 108.800 -0.130 0.000 2.663 19 G HA2 0.472 4.433 3.960 0.001 0.000 0.299 19 G HA3 0.472 4.433 3.960 0.001 0.000 0.299 19 G C -3.029 171.742 174.900 -0.215 0.000 1.372 19 G CA -0.756 44.326 45.100 -0.030 0.000 0.781 19 G HN -0.067 nan 8.290 nan 0.000 0.491 20 P HA 0.278 nan 4.420 nan 0.000 0.244 20 P C -1.515 175.819 177.300 0.057 0.000 1.769 20 P CA 0.096 63.172 63.100 -0.040 0.000 1.102 20 P CB -0.926 30.781 31.700 0.013 0.000 1.937 21 Y N -1.910 118.394 120.300 0.007 0.000 2.609 21 Y HA 0.697 5.247 4.550 0.001 0.000 0.336 21 Y C -0.683 175.224 175.900 0.011 0.000 1.129 21 Y CA -1.345 56.760 58.100 0.009 0.000 1.040 21 Y CB 0.531 38.998 38.460 0.012 0.000 1.310 21 Y HN -0.144 nan 8.280 nan 0.000 0.460 22 S N 1.029 116.869 115.700 0.234 0.000 2.651 22 S HA 0.226 4.696 4.470 0.001 0.000 0.291 22 S C 0.561 175.314 174.600 0.254 0.000 1.141 22 S CA -0.818 57.472 58.200 0.150 0.000 1.027 22 S CB 1.738 64.994 63.200 0.094 0.000 1.043 22 S HN 0.869 nan 8.310 nan 0.000 0.530 23 Q N 0.447 120.350 119.800 0.173 0.000 2.084 23 Q HA 0.066 4.407 4.340 0.001 0.000 0.202 23 Q C 0.401 176.470 176.000 0.114 0.000 0.978 23 Q CA 1.168 57.064 55.803 0.155 0.000 0.844 23 Q CB 0.018 28.814 28.738 0.096 0.000 0.898 23 Q HN 0.727 nan 8.270 nan 0.000 0.426 24 A N -0.741 122.136 122.820 0.096 0.000 2.608 24 A HA 0.589 4.910 4.320 0.001 0.000 0.292 24 A C -1.599 176.042 177.584 0.095 0.000 1.066 24 A CA -0.674 51.418 52.037 0.093 0.000 0.676 24 A CB 1.715 20.751 19.000 0.061 0.000 1.277 24 A HN -0.039 nan 8.150 nan 0.000 0.413 25 V N 1.393 121.384 119.914 0.128 0.000 2.531 25 V HA 0.544 4.665 4.120 0.001 0.000 0.301 25 V C -0.869 175.311 176.094 0.144 0.000 1.034 25 V CA -0.468 61.907 62.300 0.125 0.000 0.865 25 V CB 1.463 33.363 31.823 0.129 0.000 0.995 25 V HN 0.933 nan 8.190 nan 0.000 0.424 26 L N 6.395 127.672 121.223 0.090 0.000 2.264 26 L HA 0.809 5.149 4.340 0.001 0.000 0.289 26 L C -0.602 176.317 176.870 0.082 0.000 1.044 26 L CA 0.084 54.963 54.840 0.066 0.000 0.807 26 L CB 1.480 43.558 42.059 0.031 0.000 1.192 26 L HN 0.507 nan 8.230 nan 0.000 0.425 27 V N 5.383 125.357 119.914 0.100 0.000 2.524 27 V HA 0.397 4.518 4.120 0.001 0.000 0.297 27 V C -0.451 175.686 176.094 0.072 0.000 1.035 27 V CA -0.371 61.987 62.300 0.097 0.000 0.867 27 V CB 1.353 33.260 31.823 0.140 0.000 1.004 27 V HN 0.903 nan 8.190 nan 0.000 0.426 28 D N 5.535 125.963 120.400 0.046 0.000 2.740 28 D HA -0.226 4.415 4.640 0.001 0.000 0.231 28 D C 1.058 177.368 176.300 0.018 0.000 1.194 28 D CA 1.794 55.812 54.000 0.031 0.000 0.673 28 D CB -0.474 40.348 40.800 0.036 0.000 0.995 28 D HN 0.956 nan 8.370 nan 0.000 0.411 29 R N -2.610 117.894 120.500 0.006 0.000 3.746 29 R HA -0.181 4.160 4.340 0.001 0.000 0.465 29 R C -0.065 176.211 176.300 -0.040 0.000 0.725 29 R CA 1.620 57.713 56.100 -0.012 0.000 1.545 29 R CB -2.168 28.126 30.300 -0.010 0.000 2.197 29 R HN 0.415 nan 8.270 nan 0.000 0.438 30 T N 2.017 116.540 114.554 -0.052 0.000 2.771 30 T HA 0.594 4.945 4.350 0.001 0.000 0.291 30 T C 0.312 174.894 174.700 -0.198 0.000 0.954 30 T CA -0.202 61.800 62.100 -0.163 0.000 1.045 30 T CB 1.162 69.910 68.868 -0.199 0.000 0.917 30 T HN 0.091 nan 8.240 nan 0.000 0.484 31 I N 3.711 124.128 120.570 -0.256 0.000 2.355 31 I HA 0.302 4.472 4.170 0.001 0.000 0.288 31 I C -0.878 175.080 176.117 -0.266 0.000 0.999 31 I CA -0.899 60.302 61.300 -0.164 0.000 1.163 31 I CB 0.858 38.809 38.000 -0.081 0.000 1.316 31 I HN 0.587 nan 8.210 nan 0.000 0.454 32 Y N 6.778 127.091 120.300 0.021 0.000 2.425 32 Y HA 0.467 5.018 4.550 0.001 0.000 0.347 32 Y C 0.269 176.183 175.900 0.024 0.000 0.976 32 Y CA -0.424 57.691 58.100 0.024 0.000 1.190 32 Y CB 0.622 39.096 38.460 0.023 0.000 1.136 32 Y HN 0.372 nan 8.280 nan 0.000 0.517 33 I N 2.789 123.434 120.570 0.124 0.000 2.336 33 I HA 0.218 4.389 4.170 0.001 0.000 0.292 33 I C 0.301 176.464 176.117 0.076 0.000 0.991 33 I CA -0.534 60.817 61.300 0.085 0.000 1.227 33 I CB 1.239 39.272 38.000 0.054 0.000 1.366 33 I HN 0.544 nan 8.210 nan 0.000 0.466 34 S N 3.686 119.419 115.700 0.054 0.000 2.569 34 S HA 0.105 4.576 4.470 0.001 0.000 0.274 34 S C 0.682 175.262 174.600 -0.033 0.000 1.353 34 S CA -0.460 57.733 58.200 -0.012 0.000 1.023 34 S CB 0.695 63.861 63.200 -0.058 0.000 0.876 34 S HN 0.834 nan 8.310 nan 0.000 0.540 35 G N 1.968 110.719 108.800 -0.082 0.000 2.272 35 G HA2 0.189 4.150 3.960 0.001 0.000 0.247 35 G HA3 0.189 4.150 3.960 0.001 0.000 0.247 35 G C -0.356 174.504 174.900 -0.066 0.000 1.272 35 G CA -0.325 44.735 45.100 -0.067 0.000 0.921 35 G HN 0.475 nan 8.290 nan 0.000 0.495 36 Q N 0.812 120.601 119.800 -0.019 0.000 2.256 36 Q HA 0.499 4.840 4.340 0.001 0.000 0.257 36 Q C 0.590 176.586 176.000 -0.007 0.000 0.936 36 Q CA -0.416 55.384 55.803 -0.005 0.000 0.903 36 Q CB 2.128 30.876 28.738 0.017 0.000 1.263 36 Q HN 0.714 nan 8.270 nan 0.000 0.440 37 I N -2.941 117.627 120.570 -0.003 0.000 3.133 37 I HA 0.705 4.876 4.170 0.001 0.000 0.311 37 I C 0.770 176.891 176.117 0.007 0.000 1.072 37 I CA -1.395 59.905 61.300 -0.000 0.000 1.015 37 I CB 1.572 39.572 38.000 0.000 0.000 1.233 37 I HN 0.530 nan 8.210 nan 0.000 0.473 38 G N 2.502 111.306 108.800 0.006 0.000 3.471 38 G HA2 0.244 4.205 3.960 0.001 0.000 0.254 38 G HA3 0.244 4.205 3.960 0.001 0.000 0.254 38 G C -0.011 174.898 174.900 0.014 0.000 1.199 38 G CA -0.298 44.806 45.100 0.008 0.000 1.683 38 G HN 0.597 nan 8.290 nan 0.000 0.625 39 M N 0.787 120.399 119.600 0.019 0.000 2.216 39 M HA 0.258 4.739 4.480 0.001 0.000 0.356 39 M C -0.371 175.942 176.300 0.023 0.000 1.205 39 M CA -0.714 54.600 55.300 0.024 0.000 1.122 39 M CB 1.013 33.634 32.600 0.034 0.000 1.571 39 M HN 0.184 nan 8.290 nan 0.000 0.464 40 D N 5.727 126.140 120.400 0.021 0.000 2.350 40 D HA 0.199 4.840 4.640 0.001 0.000 0.249 40 D C -1.857 174.455 176.300 0.021 0.000 1.119 40 D CA -1.437 52.575 54.000 0.020 0.000 0.886 40 D CB 1.221 42.032 40.800 0.017 0.000 1.195 40 D HN 0.325 nan 8.370 nan 0.000 0.437 41 P HA -0.049 nan 4.420 nan 0.000 0.221 41 P C 0.828 178.137 177.300 0.015 0.000 1.150 41 P CA 0.587 63.699 63.100 0.020 0.000 0.800 41 P CB 0.311 32.022 31.700 0.018 0.000 0.787 42 S N -0.224 115.484 115.700 0.014 0.000 2.371 42 S HA -0.059 4.412 4.470 0.001 0.000 0.221 42 S C 2.021 176.627 174.600 0.011 0.000 1.036 42 S CA 1.511 59.717 58.200 0.011 0.000 0.965 42 S CB -0.602 62.604 63.200 0.011 0.000 0.845 42 S HN 0.319 nan 8.310 nan 0.000 0.475 43 S N 0.206 115.913 115.700 0.012 0.000 2.486 43 S HA 0.298 4.769 4.470 0.001 0.000 0.220 43 S C 1.600 176.208 174.600 0.013 0.000 1.011 43 S CA 0.924 59.131 58.200 0.012 0.000 0.921 43 S CB -0.114 63.093 63.200 0.012 0.000 0.785 43 S HN 0.774 nan 8.310 nan 0.000 0.517 44 G N 0.740 109.550 108.800 0.017 0.000 2.155 44 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 44 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 44 G C -0.192 174.722 174.900 0.022 0.000 0.983 44 G CA 0.498 45.610 45.100 0.021 0.000 0.676 44 G HN 0.650 nan 8.290 nan 0.000 0.528 45 Q N -0.872 118.939 119.800 0.019 0.000 2.301 45 Q HA 0.692 5.033 4.340 0.001 0.000 0.267 45 Q C 0.670 176.681 176.000 0.019 0.000 1.035 45 Q CA -1.053 54.761 55.803 0.019 0.000 0.856 45 Q CB 1.710 30.457 28.738 0.015 0.000 1.337 45 Q HN 0.296 nan 8.270 nan 0.000 0.450 46 L N 1.863 123.096 121.223 0.018 0.000 2.514 46 L HA 0.036 4.377 4.340 0.001 0.000 0.280 46 L C 0.278 177.157 176.870 0.014 0.000 1.223 46 L CA -0.356 54.493 54.840 0.016 0.000 0.864 46 L CB 0.057 42.125 42.059 0.015 0.000 1.118 46 L HN 0.450 nan 8.230 nan 0.000 0.494 47 V N 0.580 120.503 119.914 0.014 0.000 2.924 47 V HA 0.223 4.344 4.120 0.001 0.000 0.305 47 V C 0.616 176.717 176.094 0.012 0.000 1.073 47 V CA -0.753 61.555 62.300 0.014 0.000 1.098 47 V CB 1.130 32.962 31.823 0.015 0.000 1.000 47 V HN 0.749 nan 8.190 nan 0.000 0.484 48 S N 2.129 117.835 115.700 0.011 0.000 2.592 48 S HA 0.655 5.126 4.470 0.001 0.000 0.271 48 S C 1.141 175.747 174.600 0.009 0.000 1.326 48 S CA 0.400 58.606 58.200 0.010 0.000 1.024 48 S CB 0.942 64.147 63.200 0.009 0.000 0.921 48 S HN 2.087 nan 8.310 nan 0.000 0.527 49 G N 0.266 109.071 108.800 0.008 0.000 2.205 49 G HA2 0.274 4.235 3.960 0.001 0.000 0.180 49 G HA3 0.274 4.235 3.960 0.001 0.000 0.180 49 G C 0.605 175.509 174.900 0.006 0.000 1.004 49 G CA -0.018 45.086 45.100 0.007 0.000 0.670 49 G HN 1.753 nan 8.290 nan 0.000 0.496 50 G N -1.625 107.179 108.800 0.007 0.000 2.587 50 G HA2 0.088 4.049 3.960 0.001 0.000 0.212 50 G HA3 0.088 4.049 3.960 0.001 0.000 0.212 50 G C 0.985 175.890 174.900 0.007 0.000 1.327 50 G CA 0.957 46.060 45.100 0.006 0.000 0.898 50 G HN 1.544 nan 8.290 nan 0.000 0.551 51 V N 0.909 120.826 119.914 0.005 0.000 2.343 51 V HA 0.082 4.203 4.120 0.001 0.000 0.247 51 V C 3.244 179.344 176.094 0.011 0.000 1.051 51 V CA 3.634 65.938 62.300 0.007 0.000 1.036 51 V CB -1.041 30.785 31.823 0.004 0.000 0.654 51 V HN 2.042 nan 8.190 nan 0.000 0.451 52 A N -0.622 122.203 122.820 0.010 0.000 1.877 52 A HA -0.183 4.138 4.320 0.001 0.000 0.216 52 A C 2.124 179.722 177.584 0.024 0.000 1.186 52 A CA 1.728 53.775 52.037 0.017 0.000 0.620 52 A CB -0.542 18.464 19.000 0.011 0.000 0.822 52 A HN 0.599 nan 8.150 nan 0.000 0.443 53 E N 0.120 120.332 120.200 0.019 0.000 2.106 53 E HA -0.168 4.183 4.350 0.001 0.000 0.192 53 E C 1.904 178.515 176.600 0.018 0.000 0.984 53 E CA 1.281 57.694 56.400 0.021 0.000 0.806 53 E CB -0.358 29.352 29.700 0.017 0.000 0.750 53 E HN 0.775 nan 8.360 nan 0.000 0.458 54 E N 0.817 121.025 120.200 0.014 0.000 2.072 54 E HA -0.100 4.251 4.350 0.001 0.000 0.191 54 E C 2.081 178.683 176.600 0.004 0.000 0.985 54 E CA 0.866 57.272 56.400 0.009 0.000 0.801 54 E CB -0.082 29.623 29.700 0.008 0.000 0.750 54 E HN 0.174 nan 8.360 nan 0.000 0.452 55 A N 1.876 124.702 122.820 0.010 0.000 1.902 55 A HA -0.238 4.082 4.320 0.001 0.000 0.217 55 A C 1.979 179.545 177.584 -0.030 0.000 1.181 55 A CA 1.544 53.586 52.037 0.008 0.000 0.623 55 A CB -0.315 18.708 19.000 0.037 0.000 0.818 55 A HN 0.043 nan 8.150 nan 0.000 0.443 56 K N -1.061 119.340 120.400 0.002 0.000 2.032 56 K HA -0.232 4.089 4.320 0.001 0.000 0.209 56 K C 2.415 178.985 176.600 -0.050 0.000 1.048 56 K CA 1.798 58.089 56.287 0.007 0.000 0.927 56 K CB -0.154 32.395 32.500 0.083 0.000 0.712 56 K HN 0.502 nan 8.250 nan 0.000 0.441 57 Q N 0.773 120.564 119.800 -0.015 0.000 2.119 57 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 57 Q C 1.830 177.810 176.000 -0.032 0.000 0.972 57 Q CA 1.778 57.575 55.803 -0.009 0.000 0.847 57 Q CB -0.239 28.503 28.738 0.007 0.000 0.903 57 Q HN 0.306 nan 8.270 nan 0.000 0.433 58 A N 0.142 122.938 122.820 -0.040 0.000 1.908 58 A HA -0.144 4.177 4.320 0.001 0.000 0.218 58 A C 2.090 179.633 177.584 -0.068 0.000 1.181 58 A CA 1.500 53.517 52.037 -0.034 0.000 0.627 58 A CB -0.753 18.237 19.000 -0.017 0.000 0.818 58 A HN 0.457 nan 8.150 nan 0.000 0.445 59 L N -0.920 120.186 121.223 -0.195 0.000 2.109 59 L HA -0.156 4.185 4.340 0.001 0.000 0.207 59 L C 2.563 179.303 176.870 -0.216 0.000 1.086 59 L CA 1.408 56.027 54.840 -0.369 0.000 0.760 59 L CB -0.385 41.045 42.059 -1.049 0.000 0.910 59 L HN 0.347 nan 8.230 nan 0.000 0.437 60 K N -0.033 120.269 120.400 -0.163 0.000 2.063 60 K HA -0.160 4.161 4.320 0.001 0.000 0.208 60 K C 1.917 178.537 176.600 0.033 0.000 1.048 60 K CA 1.447 57.749 56.287 0.026 0.000 0.928 60 K CB -0.240 32.292 32.500 0.054 0.000 0.713 60 K HN 0.281 nan 8.250 nan 0.000 0.442 61 N N 1.155 119.859 118.700 0.007 0.000 2.069 61 N HA -0.192 4.549 4.740 0.001 0.000 0.191 61 N C 1.709 177.222 175.510 0.004 0.000 1.031 61 N CA 1.287 54.344 53.050 0.011 0.000 0.852 61 N CB -0.253 38.243 38.487 0.015 0.000 1.018 61 N HN 0.200 nan 8.380 nan 0.000 0.423 62 M N 0.531 120.139 119.600 0.013 0.000 2.108 62 M HA -0.098 4.383 4.480 0.001 0.000 0.261 62 M C 1.904 178.131 176.300 -0.122 0.000 1.066 62 M CA 1.916 57.218 55.300 0.002 0.000 1.107 62 M CB -0.428 32.230 32.600 0.097 0.000 1.356 62 M HN 0.166 nan 8.290 nan 0.000 0.406 63 G N 0.031 108.765 108.800 -0.109 0.000 2.440 63 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 63 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 63 G C 1.300 176.076 174.900 -0.207 0.000 1.154 63 G CA 0.858 45.750 45.100 -0.347 0.000 0.767 63 G HN 0.459 nan 8.290 nan 0.000 0.552 64 E N 0.355 120.507 120.200 -0.080 0.000 2.107 64 E HA -0.007 4.344 4.350 0.001 0.000 0.191 64 E C 2.590 179.151 176.600 -0.064 0.000 0.982 64 E CA 0.333 56.701 56.400 -0.054 0.000 0.809 64 E CB -0.164 29.527 29.700 -0.015 0.000 0.756 64 E HN 0.534 nan 8.360 nan 0.000 0.459 65 I N 0.700 121.231 120.570 -0.065 0.000 2.202 65 I HA -0.251 3.920 4.170 0.001 0.000 0.242 65 I C 2.414 178.481 176.117 -0.083 0.000 1.091 65 I CA 0.696 61.966 61.300 -0.050 0.000 1.368 65 I CB -0.234 37.753 38.000 -0.023 0.000 1.058 65 I HN 0.032 nan 8.210 nan 0.000 0.410 66 L N 0.588 121.720 121.223 -0.151 0.000 2.013 66 L HA -0.288 4.053 4.340 0.001 0.000 0.212 66 L C 2.639 179.422 176.870 -0.146 0.000 1.073 66 L CA 1.614 56.343 54.840 -0.185 0.000 0.753 66 L CB -0.585 41.261 42.059 -0.355 0.000 0.890 66 L HN 0.208 nan 8.230 nan 0.000 0.432 67 K N -0.001 120.312 120.400 -0.145 0.000 2.063 67 K HA -0.207 4.114 4.320 0.001 0.000 0.208 67 K C 2.015 178.577 176.600 -0.063 0.000 1.048 67 K CA 1.477 57.706 56.287 -0.097 0.000 0.928 67 K CB -0.130 32.323 32.500 -0.078 0.000 0.713 67 K HN 0.319 nan 8.250 nan 0.000 0.442 68 A N 0.227 123.015 122.820 -0.053 0.000 2.121 68 A HA 0.026 4.347 4.320 0.001 0.000 0.218 68 A C 1.821 179.388 177.584 -0.029 0.000 1.154 68 A CA 1.416 53.433 52.037 -0.032 0.000 0.679 68 A CB -0.251 18.735 19.000 -0.022 0.000 0.795 68 A HN 0.398 nan 8.150 nan 0.000 0.458 69 A N -1.843 120.953 122.820 -0.040 0.000 2.345 69 A HA 0.459 4.780 4.320 0.001 0.000 0.225 69 A C 1.589 179.151 177.584 -0.036 0.000 1.243 69 A CA 0.942 52.960 52.037 -0.033 0.000 0.875 69 A CB -0.759 18.219 19.000 -0.036 0.000 0.929 69 A HN 1.726 nan 8.150 nan 0.000 0.502 70 G N -1.854 106.922 108.800 -0.040 0.000 2.157 70 G HA2 -0.263 3.697 3.960 0.001 0.000 0.248 70 G HA3 -0.263 3.697 3.960 0.001 0.000 0.248 70 G C 0.185 175.056 174.900 -0.047 0.000 0.979 70 G CA 0.226 45.303 45.100 -0.037 0.000 0.650 70 G HN 0.710 nan 8.290 nan 0.000 0.529 71 C N 0.238 119.497 119.300 -0.069 0.000 2.822 71 C HA 0.926 5.387 4.460 0.001 0.000 0.341 71 C C 0.061 174.975 174.990 -0.126 0.000 1.301 71 C CA 0.057 59.028 59.018 -0.079 0.000 1.706 71 C CB 1.872 29.564 27.740 -0.079 0.000 2.178 71 C HN 0.743 nan 8.230 nan 0.000 0.481 72 D N -1.298 119.022 120.400 -0.133 0.000 2.837 72 D HA 0.384 5.024 4.640 0.001 0.000 0.294 72 D C 0.084 176.247 176.300 -0.228 0.000 1.158 72 D CA -0.748 53.127 54.000 -0.209 0.000 1.073 72 D CB -0.116 40.635 40.800 -0.082 0.000 1.419 72 D HN 0.265 nan 8.370 nan 0.000 0.584 73 F N -0.079 119.831 119.950 -0.067 0.000 2.333 73 F HA -0.034 4.494 4.527 0.001 0.000 0.300 73 F C 2.536 178.370 175.800 0.056 0.000 1.083 73 F CA 1.587 59.532 58.000 -0.092 0.000 1.395 73 F CB -0.644 38.135 39.000 -0.368 0.000 1.056 73 F HN 0.501 nan 8.300 nan 0.000 0.529 74 T N -3.027 111.629 114.554 0.170 0.000 3.007 74 T HA -0.125 4.226 4.350 0.001 0.000 0.270 74 T C 1.583 176.345 174.700 0.103 0.000 1.107 74 T CA 1.083 63.262 62.100 0.133 0.000 1.118 74 T CB -0.441 68.468 68.868 0.067 0.000 0.889 74 T HN 0.279 nan 8.240 nan 0.000 0.506 75 N N 1.087 119.831 118.700 0.073 0.000 2.463 75 N HA 0.065 4.806 4.740 0.001 0.000 0.181 75 N C 0.058 175.608 175.510 0.067 0.000 1.078 75 N CA 0.160 53.235 53.050 0.041 0.000 0.902 75 N CB 0.175 38.659 38.487 -0.004 0.000 0.970 75 N HN 0.332 nan 8.380 nan 0.000 0.451 76 V N 2.389 122.394 119.914 0.152 0.000 2.521 76 V HA -0.005 4.116 4.120 0.001 0.000 0.286 76 V C 1.560 177.725 176.094 0.118 0.000 1.034 76 V CA 0.043 62.449 62.300 0.176 0.000 1.045 76 V CB 1.380 33.443 31.823 0.400 0.000 0.974 76 V HN 0.065 nan 8.190 nan 0.000 0.480 77 V N 1.313 121.261 119.914 0.057 0.000 3.635 77 V HA 0.480 4.601 4.120 0.001 0.000 0.266 77 V C 0.337 176.446 176.094 0.026 0.000 1.316 77 V CA 0.308 62.630 62.300 0.036 0.000 1.060 77 V CB 0.166 31.997 31.823 0.013 0.000 0.820 77 V HN 0.703 nan 8.190 nan 0.000 0.447 78 K N 1.674 122.086 120.400 0.020 0.000 2.543 78 K HA 0.646 4.966 4.320 0.001 0.000 0.255 78 K C -0.663 175.949 176.600 0.020 0.000 0.934 78 K CA 0.522 56.818 56.287 0.016 0.000 0.810 78 K CB 2.071 34.585 32.500 0.024 0.000 1.315 78 K HN 0.514 nan 8.250 nan 0.000 0.433 79 T N -0.853 113.706 114.554 0.008 0.000 2.901 79 T HA 0.717 5.068 4.350 0.001 0.000 0.293 79 T C -0.824 173.882 174.700 0.009 0.000 1.084 79 T CA -0.739 61.378 62.100 0.028 0.000 1.008 79 T CB 1.734 70.634 68.868 0.054 0.000 1.170 79 T HN 0.358 nan 8.240 nan 0.000 0.509 80 T N 1.447 116.004 114.554 0.006 0.000 2.840 80 T HA 0.563 4.914 4.350 0.001 0.000 0.287 80 T C -0.765 173.873 174.700 -0.103 0.000 0.991 80 T CA -0.565 61.503 62.100 -0.053 0.000 0.964 80 T CB 1.365 70.216 68.868 -0.030 0.000 0.954 80 T HN 0.640 nan 8.240 nan 0.000 0.438 81 V N 5.381 125.185 119.914 -0.184 0.000 2.328 81 V HA 0.424 4.545 4.120 0.001 0.000 0.278 81 V C -0.354 175.557 176.094 -0.305 0.000 1.021 81 V CA -0.704 61.490 62.300 -0.177 0.000 0.838 81 V CB 0.853 32.576 31.823 -0.168 0.000 0.999 81 V HN 0.713 nan 8.190 nan 0.000 0.447 82 L N 6.757 127.825 121.223 -0.259 0.000 2.265 82 L HA 0.580 4.920 4.340 0.001 0.000 0.289 82 L C -0.439 176.340 176.870 -0.152 0.000 1.033 82 L CA -0.162 54.495 54.840 -0.304 0.000 0.814 82 L CB 1.107 43.028 42.059 -0.230 0.000 1.203 82 L HN 0.398 nan 8.230 nan 0.000 0.423 83 L N 2.192 123.341 121.223 -0.122 0.000 2.331 83 L HA 0.552 4.893 4.340 0.001 0.000 0.275 83 L C 1.134 177.996 176.870 -0.014 0.000 1.022 83 L CA -0.412 54.401 54.840 -0.045 0.000 0.812 83 L CB 1.895 43.943 42.059 -0.019 0.000 1.257 83 L HN 0.728 nan 8.230 nan 0.000 0.435 84 A N 0.795 123.614 122.820 -0.002 0.000 2.067 84 A HA -0.029 4.292 4.320 0.001 0.000 0.217 84 A C 0.369 177.964 177.584 0.019 0.000 1.156 84 A CA 1.069 53.112 52.037 0.009 0.000 0.683 84 A CB -0.161 18.844 19.000 0.008 0.000 0.808 84 A HN 0.742 nan 8.150 nan 0.000 0.455 85 D N -1.726 118.687 120.400 0.022 0.000 2.613 85 D HA 0.245 4.886 4.640 0.001 0.000 0.230 85 D C 0.217 176.547 176.300 0.051 0.000 1.365 85 D CA -0.598 53.422 54.000 0.033 0.000 0.976 85 D CB 0.753 41.569 40.800 0.027 0.000 1.415 85 D HN -0.067 nan 8.370 nan 0.000 0.589 86 I N 3.607 124.214 120.570 0.062 0.000 2.530 86 I HA -0.184 3.986 4.170 0.001 0.000 0.257 86 I C 1.296 177.520 176.117 0.179 0.000 1.179 86 I CA 1.137 62.491 61.300 0.090 0.000 1.440 86 I CB -0.029 38.005 38.000 0.056 0.000 1.087 86 I HN 0.330 nan 8.210 nan 0.000 0.440 87 N N 0.589 119.369 118.700 0.134 0.000 2.550 87 N HA -0.107 4.633 4.740 0.001 0.000 0.186 87 N C 0.931 176.485 175.510 0.074 0.000 1.110 87 N CA 0.727 53.864 53.050 0.145 0.000 0.912 87 N CB -0.329 38.200 38.487 0.071 0.000 0.968 87 N HN 0.395 nan 8.380 nan 0.000 0.448 88 D N -0.341 120.100 120.400 0.067 0.000 2.340 88 D HA -0.023 4.618 4.640 0.001 0.000 0.220 88 D C 1.555 177.843 176.300 -0.020 0.000 1.039 88 D CA -0.120 53.879 54.000 -0.003 0.000 0.866 88 D CB -0.204 40.603 40.800 0.012 0.000 0.913 88 D HN 0.378 nan 8.370 nan 0.000 0.523 89 F N 0.852 120.782 119.950 -0.034 0.000 2.120 89 F HA -0.197 4.331 4.527 0.001 0.000 0.300 89 F C 1.745 177.517 175.800 -0.047 0.000 1.095 89 F CA 1.194 59.163 58.000 -0.053 0.000 1.249 89 F CB -0.806 38.158 39.000 -0.061 0.000 0.995 89 F HN -0.114 nan 8.300 nan 0.000 0.480 90 N N 0.000 118.125 118.700 -0.959 0.000 2.084 90 N HA -0.183 4.558 4.740 0.001 0.000 0.190 90 N C 1.736 177.087 175.510 -0.264 0.000 1.030 90 N CA 2.021 54.669 53.050 -0.670 0.000 0.849 90 N CB -0.246 37.806 38.487 -0.725 0.000 1.012 90 N HN 0.400 nan 8.380 nan 0.000 0.423 91 T N 0.714 115.142 114.554 -0.211 0.000 2.684 91 T HA -0.100 4.250 4.350 0.001 0.000 0.267 91 T C 2.024 176.703 174.700 -0.034 0.000 1.036 91 T CA 1.078 63.121 62.100 -0.095 0.000 1.148 91 T CB -0.258 68.565 68.868 -0.075 0.000 0.863 91 T HN 0.040 nan 8.240 nan 0.000 0.436 92 V N 2.230 122.131 119.914 -0.022 0.000 2.358 92 V HA -0.140 3.981 4.120 0.001 0.000 0.246 92 V C 2.452 178.586 176.094 0.067 0.000 1.047 92 V CA 1.412 63.732 62.300 0.033 0.000 1.035 92 V CB -0.563 31.277 31.823 0.028 0.000 0.658 92 V HN 0.432 nan 8.190 nan 0.000 0.452 93 N N -0.191 118.523 118.700 0.023 0.000 2.166 93 N HA -0.154 4.587 4.740 0.001 0.000 0.186 93 N C 1.927 177.491 175.510 0.091 0.000 1.019 93 N CA 1.022 54.092 53.050 0.034 0.000 0.856 93 N CB -0.258 38.230 38.487 0.002 0.000 0.993 93 N HN 0.462 nan 8.380 nan 0.000 0.426 94 E N 0.628 120.855 120.200 0.045 0.000 2.110 94 E HA -0.115 4.236 4.350 0.001 0.000 0.193 94 E C 1.747 178.402 176.600 0.092 0.000 0.988 94 E CA 0.633 57.061 56.400 0.047 0.000 0.804 94 E CB 0.094 29.798 29.700 0.006 0.000 0.745 94 E HN 0.217 nan 8.360 nan 0.000 0.458 95 I N 0.150 120.792 120.570 0.120 0.000 2.286 95 I HA -0.240 3.930 4.170 0.001 0.000 0.245 95 I C 2.361 178.647 176.117 0.283 0.000 1.104 95 I CA 0.850 62.254 61.300 0.174 0.000 1.397 95 I CB -1.516 36.578 38.000 0.157 0.000 1.072 95 I HN 0.163 nan 8.210 nan 0.000 0.417 96 Y N 2.510 122.897 120.300 0.144 0.000 2.151 96 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 96 Y C 2.407 178.464 175.900 0.262 0.000 1.166 96 Y CA 1.931 60.161 58.100 0.217 0.000 1.163 96 Y CB -0.126 38.419 38.460 0.140 0.000 0.974 96 Y HN 0.099 nan 8.280 nan 0.000 0.511 97 K N -0.075 120.526 120.400 0.335 0.000 2.504 97 K HA -0.139 4.182 4.320 0.001 0.000 0.195 97 K C 1.648 178.299 176.600 0.085 0.000 1.036 97 K CA 1.068 57.502 56.287 0.245 0.000 0.984 97 K CB -0.095 32.518 32.500 0.188 0.000 0.788 97 K HN 0.582 nan 8.250 nan 0.000 0.488 98 Q N -0.941 118.851 119.800 -0.013 0.000 2.389 98 Q HA -0.048 4.292 4.340 0.001 0.000 0.204 98 Q C 0.837 176.492 176.000 -0.575 0.000 0.944 98 Q CA 0.921 56.565 55.803 -0.266 0.000 0.908 98 Q CB 0.221 28.751 28.738 -0.348 0.000 1.002 98 Q HN 0.414 nan 8.270 nan 0.000 0.493 99 Y N -1.482 118.572 120.300 -0.410 0.000 2.539 99 Y HA 0.144 4.695 4.550 0.001 0.000 0.284 99 Y C 0.321 175.669 175.900 -0.921 0.000 1.134 99 Y CA -0.132 57.415 58.100 -0.922 0.000 1.251 99 Y CB 0.686 38.249 38.460 -1.494 0.000 1.260 99 Y HN -0.101 nan 8.280 nan 0.000 0.528 100 F N 2.115 121.920 119.950 -0.241 0.000 2.334 100 F HA 0.330 4.858 4.527 0.001 0.000 0.367 100 F C 0.818 176.720 175.800 0.171 0.000 1.115 100 F CA -0.755 57.217 58.000 -0.046 0.000 1.116 100 F CB 0.979 39.933 39.000 -0.077 0.000 1.230 100 F HN -0.124 nan 8.300 nan 0.000 0.484 101 K N 0.929 121.435 120.400 0.176 0.000 2.354 101 K HA 0.234 4.555 4.320 0.001 0.000 0.194 101 K C 0.192 176.667 176.600 -0.208 0.000 1.038 101 K CA 0.280 56.622 56.287 0.091 0.000 1.052 101 K CB 0.558 33.060 32.500 0.003 0.000 0.861 101 K HN 0.592 nan 8.250 nan 0.000 0.535 102 S N 0.010 115.399 115.700 -0.519 0.000 2.643 102 S HA 0.188 4.659 4.470 0.001 0.000 0.266 102 S C -1.010 173.208 174.600 -0.636 0.000 1.130 102 S CA -0.982 56.756 58.200 -0.770 0.000 0.817 102 S CB 0.483 63.493 63.200 -0.317 0.000 1.107 102 S HN 0.162 nan 8.310 nan 0.000 0.471 103 N N 0.424 118.850 118.700 -0.457 0.000 2.689 103 N HA -0.143 4.598 4.740 0.001 0.000 0.263 103 N C -0.824 174.618 175.510 -0.113 0.000 0.987 103 N CA 0.962 53.895 53.050 -0.195 0.000 0.782 103 N CB -1.489 36.946 38.487 -0.086 0.000 0.903 103 N HN 0.532 nan 8.380 nan 0.000 0.547 104 F N 0.622 120.619 119.950 0.078 0.000 2.553 104 F HA 0.172 4.700 4.527 0.002 0.000 0.356 104 F C -0.902 174.914 175.800 0.028 0.000 1.142 104 F CA -1.388 56.658 58.000 0.076 0.000 1.322 104 F CB -0.481 38.570 39.000 0.085 0.000 1.126 104 F HN 0.082 nan 8.300 nan 0.000 0.599 105 P HA 0.196 nan 4.420 nan 0.000 0.270 105 P C -0.745 176.594 177.300 0.065 0.000 1.223 105 P CA -0.455 62.682 63.100 0.062 0.000 0.785 105 P CB 0.360 32.017 31.700 -0.071 0.000 0.923 106 A N 2.476 125.320 122.820 0.041 0.000 2.448 106 A HA 0.365 4.685 4.320 0.001 0.000 0.239 106 A C 0.372 177.954 177.584 -0.003 0.000 1.080 106 A CA 0.355 52.406 52.037 0.024 0.000 0.779 106 A CB -0.190 18.824 19.000 0.023 0.000 1.026 106 A HN 0.624 nan 8.150 nan 0.000 0.499 107 R N -0.425 120.061 120.500 -0.023 0.000 2.604 107 R HA 0.583 4.924 4.340 0.001 0.000 0.270 107 R C -1.167 175.112 176.300 -0.035 0.000 1.052 107 R CA -0.124 55.945 56.100 -0.052 0.000 0.902 107 R CB 1.905 32.124 30.300 -0.133 0.000 1.233 107 R HN 1.107 nan 8.270 nan 0.000 0.455 108 A N 1.830 124.641 122.820 -0.015 0.000 2.355 108 A HA 0.916 5.237 4.320 0.001 0.000 0.324 108 A C -1.363 176.206 177.584 -0.024 0.000 1.117 108 A CA -0.344 51.719 52.037 0.044 0.000 0.785 108 A CB 1.832 20.924 19.000 0.153 0.000 1.254 108 A HN 0.796 nan 8.150 nan 0.000 0.453 109 A N 1.052 123.884 122.820 0.020 0.000 2.488 109 A HA 0.869 5.190 4.320 0.001 0.000 0.298 109 A C -1.131 176.488 177.584 0.058 0.000 1.044 109 A CA -0.466 51.501 52.037 -0.117 0.000 0.693 109 A CB 0.843 19.758 19.000 -0.141 0.000 1.272 109 A HN 2.034 nan 8.150 nan 0.000 0.402 110 Y N -1.383 118.887 120.300 -0.051 0.000 2.702 110 Y HA 0.643 5.194 4.550 0.001 0.000 0.336 110 Y C -0.787 175.099 175.900 -0.025 0.000 1.203 110 Y CA -0.924 57.151 58.100 -0.043 0.000 1.072 110 Y CB 0.900 39.337 38.460 -0.039 0.000 1.327 110 Y HN 0.711 nan 8.280 nan 0.000 0.456 111 Q N 2.295 122.196 119.800 0.168 0.000 2.256 111 Q HA 0.664 5.005 4.340 0.001 0.000 0.254 111 Q C -0.674 175.419 176.000 0.155 0.000 0.916 111 Q CA -0.875 54.986 55.803 0.095 0.000 0.932 111 Q CB 1.779 30.557 28.738 0.066 0.000 1.207 111 Q HN 0.804 nan 8.270 nan 0.000 0.426 112 V N 0.252 120.227 119.914 0.102 0.000 3.267 112 V HA 0.730 4.851 4.120 0.001 0.000 0.317 112 V C 0.551 176.680 176.094 0.059 0.000 1.131 112 V CA 0.230 62.595 62.300 0.108 0.000 1.031 112 V CB 0.903 32.783 31.823 0.095 0.000 1.159 112 V HN 0.914 nan 8.190 nan 0.000 0.454 113 A N 0.466 123.315 122.820 0.048 0.000 1.935 113 A HA 0.779 5.100 4.320 0.001 0.000 0.214 113 A C 1.188 178.786 177.584 0.024 0.000 1.178 113 A CA 1.134 53.190 52.037 0.032 0.000 0.640 113 A CB -0.447 18.569 19.000 0.026 0.000 0.825 113 A HN 2.213 nan 8.150 nan 0.000 0.447 114 A N -1.744 121.090 122.820 0.024 0.000 2.608 114 A HA 0.655 4.976 4.320 0.001 0.000 0.292 114 A C -1.281 176.312 177.584 0.014 0.000 1.066 114 A CA -0.486 51.561 52.037 0.017 0.000 0.676 114 A CB 0.509 19.518 19.000 0.015 0.000 1.277 114 A HN 0.274 nan 8.150 nan 0.000 0.413 115 L N 0.633 121.861 121.223 0.008 0.000 2.301 115 L HA 0.568 4.909 4.340 0.001 0.000 0.264 115 L C -2.368 174.505 176.870 0.004 0.000 1.016 115 L CA -2.366 52.475 54.840 0.002 0.000 0.821 115 L CB 2.322 44.378 42.059 -0.005 0.000 1.346 115 L HN 0.454 nan 8.230 nan 0.000 0.429 116 P HA 0.048 nan 4.420 nan 0.000 0.265 116 P C -0.498 176.811 177.300 0.015 0.000 1.193 116 P CA 0.024 63.131 63.100 0.011 0.000 0.765 116 P CB 0.295 31.999 31.700 0.007 0.000 0.823 117 K N 2.136 122.548 120.400 0.020 0.000 3.274 117 K HA -0.205 4.116 4.320 0.001 0.000 0.300 117 K C 0.969 177.579 176.600 0.015 0.000 1.230 117 K CA 1.281 57.580 56.287 0.020 0.000 0.884 117 K CB -2.409 30.106 32.500 0.024 0.000 1.242 117 K HN 1.038 nan 8.250 nan 0.000 0.467 118 G N 0.054 108.861 108.800 0.013 0.000 2.160 118 G HA2 -0.341 3.619 3.960 0.001 0.000 0.251 118 G HA3 -0.341 3.619 3.960 0.001 0.000 0.251 118 G C 0.197 175.102 174.900 0.009 0.000 1.008 118 G CA 0.630 45.736 45.100 0.011 0.000 0.724 118 G HN 0.374 nan 8.290 nan 0.000 0.514 119 S N -0.616 115.089 115.700 0.008 0.000 2.576 119 S HA 0.320 4.791 4.470 0.001 0.000 0.272 119 S C 1.514 176.116 174.600 0.003 0.000 1.352 119 S CA -0.223 57.980 58.200 0.005 0.000 1.021 119 S CB 0.948 64.149 63.200 0.002 0.000 0.887 119 S HN 0.402 nan 8.310 nan 0.000 0.542 120 R N 0.290 120.791 120.500 0.003 0.000 2.280 120 R HA 0.395 4.736 4.340 0.001 0.000 0.195 120 R C 0.217 176.515 176.300 -0.003 0.000 0.935 120 R CA 0.285 56.386 56.100 0.002 0.000 1.033 120 R CB -0.189 30.113 30.300 0.004 0.000 0.964 120 R HN 0.636 nan 8.270 nan 0.000 0.489 121 I N -0.134 120.432 120.570 -0.007 0.000 2.785 121 I HA 0.180 4.351 4.170 0.001 0.000 0.293 121 I C -1.910 174.197 176.117 -0.017 0.000 1.446 121 I CA -0.638 60.653 61.300 -0.014 0.000 1.028 121 I CB 2.695 40.694 38.000 -0.002 0.000 1.349 121 I HN -0.117 nan 8.210 nan 0.000 0.438 122 E N 7.477 127.658 120.200 -0.032 0.000 2.275 122 E HA 0.586 4.937 4.350 0.001 0.000 0.270 122 E C -1.876 174.705 176.600 -0.031 0.000 0.882 122 E CA -0.664 55.717 56.400 -0.032 0.000 0.758 122 E CB 2.025 31.698 29.700 -0.046 0.000 1.195 122 E HN 0.575 nan 8.360 nan 0.000 0.419 123 I N 4.632 125.202 120.570 -0.000 0.000 2.439 123 I HA 0.246 4.417 4.170 0.001 0.000 0.285 123 I C -0.036 176.105 176.117 0.039 0.000 1.021 123 I CA -0.658 60.662 61.300 0.033 0.000 1.091 123 I CB 1.581 39.642 38.000 0.102 0.000 1.242 123 I HN 0.531 nan 8.210 nan 0.000 0.439 124 E N 6.273 126.491 120.200 0.030 0.000 2.239 124 E HA 0.908 5.258 4.350 0.001 0.000 0.261 124 E C -0.930 175.716 176.600 0.076 0.000 1.016 124 E CA -1.012 55.414 56.400 0.044 0.000 0.882 124 E CB 2.451 32.169 29.700 0.030 0.000 1.190 124 E HN 0.581 nan 8.360 nan 0.000 0.415 125 A N 0.683 123.553 122.820 0.083 0.000 2.612 125 A HA 0.531 4.851 4.320 0.001 0.000 0.293 125 A C -1.496 176.121 177.584 0.055 0.000 1.075 125 A CA -0.775 51.313 52.037 0.086 0.000 0.680 125 A CB 1.814 20.892 19.000 0.131 0.000 1.279 125 A HN 0.347 nan 8.150 nan 0.000 0.411 126 V N 0.585 120.509 119.914 0.018 0.000 2.540 126 V HA 0.803 4.924 4.120 0.001 0.000 0.302 126 V C 0.369 176.426 176.094 -0.062 0.000 1.035 126 V CA 0.088 62.339 62.300 -0.083 0.000 0.873 126 V CB 1.328 33.080 31.823 -0.118 0.000 0.992 126 V HN 1.632 nan 8.190 nan 0.000 0.428 127 A N 5.375 128.134 122.820 -0.101 0.000 2.430 127 A HA 0.964 5.285 4.320 0.001 0.000 0.300 127 A C -1.266 176.262 177.584 -0.093 0.000 1.124 127 A CA -0.631 51.373 52.037 -0.056 0.000 0.766 127 A CB 1.554 20.535 19.000 -0.031 0.000 1.328 127 A HN 0.568 nan 8.150 nan 0.000 0.424 128 I N 1.090 121.627 120.570 -0.054 0.000 2.436 128 I HA 0.312 4.483 4.170 0.001 0.000 0.289 128 I C 0.276 176.372 176.117 -0.036 0.000 1.010 128 I CA -0.360 60.907 61.300 -0.054 0.000 1.098 128 I CB 1.200 39.177 38.000 -0.037 0.000 1.266 128 I HN 0.869 nan 8.210 nan 0.000 0.434 129 Q N 2.990 122.768 119.800 -0.036 0.000 2.330 129 Q HA 0.353 4.694 4.340 0.001 0.000 0.279 129 Q C 0.481 176.470 176.000 -0.018 0.000 1.024 129 Q CA 0.043 55.830 55.803 -0.027 0.000 0.900 129 Q CB 1.107 29.831 28.738 -0.023 0.000 1.221 129 Q HN 0.889 nan 8.270 nan 0.000 0.396 130 G N 3.676 112.466 108.800 -0.016 0.000 2.588 130 G HA2 0.389 4.350 3.960 0.001 0.000 0.281 130 G HA3 0.389 4.350 3.960 0.001 0.000 0.281 130 G C -2.332 172.562 174.900 -0.009 0.000 1.236 130 G CA -1.037 44.056 45.100 -0.011 0.000 0.969 130 G HN 0.556 nan 8.290 nan 0.000 0.504 131 P HA 0.319 nan 4.420 nan 0.000 0.271 131 P C -0.681 176.617 177.300 -0.004 0.000 1.216 131 P CA -0.052 63.044 63.100 -0.006 0.000 0.776 131 P CB 0.914 32.611 31.700 -0.004 0.000 0.881 132 L N 1.721 122.942 121.223 -0.003 0.000 2.385 132 L HA 0.498 4.839 4.340 0.001 0.000 0.273 132 L C 0.167 177.037 176.870 -0.001 0.000 0.990 132 L CA -0.515 54.324 54.840 -0.001 0.000 0.821 132 L CB 2.449 44.508 42.059 0.001 0.000 1.279 132 L HN 0.350 nan 8.230 nan 0.000 0.412 133 T N 0.758 115.311 114.554 -0.000 0.000 2.812 133 T HA 0.492 4.843 4.350 0.001 0.000 0.282 133 T C -0.171 174.529 174.700 -0.000 0.000 0.990 133 T CA -0.394 61.705 62.100 -0.001 0.000 0.960 133 T CB 1.139 70.006 68.868 -0.001 0.000 0.948 133 T HN 0.679 nan 8.240 nan 0.000 0.438 134 T N 2.829 117.382 114.554 -0.002 0.000 2.882 134 T HA 0.750 5.101 4.350 0.001 0.000 0.287 134 T C 0.858 175.556 174.700 -0.002 0.000 0.992 134 T CA -0.570 61.529 62.100 -0.002 0.000 1.076 134 T CB 1.147 70.012 68.868 -0.005 0.000 0.961 134 T HN 0.923 nan 8.240 nan 0.000 0.490 135 A N 0.000 122.820 122.820 -0.000 0.000 2.254 135 A HA 0.000 4.321 4.320 0.001 0.000 0.244 135 A CA 0.000 52.037 52.037 0.000 0.000 0.836 135 A CB 0.000 19.002 19.000 0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486