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 1z2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTX TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.024 58.000 0.039 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 N N 3.111 121.819 118.700 0.013 0.000 2.422 2 N HA 0.491 5.231 4.740 -0.001 0.000 0.264 2 N C -0.604 174.825 175.510 -0.136 0.000 1.063 2 N CA 0.098 53.126 53.050 -0.037 0.000 0.959 2 N CB 1.675 40.175 38.487 0.021 0.000 1.087 2 N HN 0.306 nan 8.380 nan 0.000 0.483 3 L N 3.628 124.736 121.223 -0.192 0.000 2.331 3 L HA 0.563 4.902 4.340 -0.001 0.000 0.275 3 L C -1.913 174.891 176.870 -0.110 0.000 1.022 3 L CA -1.834 52.881 54.840 -0.208 0.000 0.812 3 L CB 1.699 43.576 42.059 -0.304 0.000 1.257 3 L HN 0.267 nan 8.230 nan 0.000 0.435 4 P HA 0.321 nan 4.420 nan 0.000 0.279 4 P C -2.646 174.610 177.300 -0.074 0.000 1.252 4 P CA -1.251 61.811 63.100 -0.064 0.000 0.811 4 P CB 0.174 31.844 31.700 -0.050 0.000 1.035 5 P HA 0.460 nan 4.420 nan 0.000 0.278 5 P C -0.055 177.186 177.300 -0.098 0.000 1.266 5 P CA 0.156 63.212 63.100 -0.073 0.000 0.807 5 P CB 0.516 32.185 31.700 -0.052 0.000 1.094 6 G N 0.475 109.204 108.800 -0.119 0.000 2.515 6 G HA2 0.123 4.082 3.960 -0.001 0.000 0.686 6 G HA3 0.123 4.082 3.960 -0.001 0.000 0.686 6 G C -1.211 173.516 174.900 -0.288 0.000 1.274 6 G CA -0.414 44.592 45.100 -0.157 0.000 0.874 6 G HN 1.013 nan 8.290 nan 0.000 0.631 7 N N -1.968 116.547 118.700 -0.308 0.000 2.701 7 N HA 0.728 5.468 4.740 -0.001 0.000 0.290 7 N C -0.117 175.107 175.510 -0.476 0.000 1.338 7 N CA -1.044 51.735 53.050 -0.452 0.000 0.799 7 N CB 0.759 39.135 38.487 -0.186 0.000 1.491 7 N HN 0.494 nan 8.380 nan 0.000 0.540 8 Y N -1.045 119.277 120.300 0.038 0.000 2.555 8 Y HA 0.444 4.994 4.550 -0.001 0.000 0.259 8 Y C 1.292 177.211 175.900 0.031 0.000 1.179 8 Y CA -0.574 57.550 58.100 0.041 0.000 1.230 8 Y CB 0.097 38.591 38.460 0.056 0.000 1.146 8 Y HN 0.442 nan 8.280 nan 0.000 0.526 9 K N 1.009 121.468 120.400 0.099 0.000 2.113 9 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 9 K C 0.422 177.058 176.600 0.061 0.000 1.047 9 K CA 1.430 57.759 56.287 0.071 0.000 0.928 9 K CB 0.076 32.595 32.500 0.033 0.000 0.716 9 K HN 0.260 nan 8.250 nan 0.000 0.446 10 K N -0.045 120.387 120.400 0.053 0.000 2.400 10 K HA 0.316 4.636 4.320 -0.001 0.000 0.246 10 K C -2.668 173.961 176.600 0.049 0.000 0.995 10 K CA -2.263 54.047 56.287 0.040 0.000 0.840 10 K CB 1.849 34.361 32.500 0.019 0.000 1.293 10 K HN -0.168 nan 8.250 nan 0.000 0.445 11 P HA 0.095 nan 4.420 nan 0.000 0.272 11 P C -1.093 176.223 177.300 0.027 0.000 1.240 11 P CA -0.102 63.013 63.100 0.024 0.000 0.791 11 P CB 0.724 32.423 31.700 -0.002 0.000 0.978 12 K N 0.675 121.093 120.400 0.030 0.000 2.509 12 K HA 0.528 4.847 4.320 -0.001 0.000 0.266 12 K C -0.376 176.248 176.600 0.041 0.000 0.987 12 K CA -0.881 55.432 56.287 0.043 0.000 0.868 12 K CB 1.684 34.229 32.500 0.075 0.000 1.421 12 K HN 0.401 nan 8.250 nan 0.000 0.444 13 L N 1.530 122.797 121.223 0.073 0.000 2.360 13 L HA 0.537 4.877 4.340 -0.001 0.000 0.271 13 L C -0.179 176.832 176.870 0.234 0.000 1.057 13 L CA -1.039 53.876 54.840 0.125 0.000 0.803 13 L CB 0.747 42.868 42.059 0.103 0.000 1.207 13 L HN 0.284 nan 8.230 nan 0.000 0.445 14 L N 2.613 124.010 121.223 0.290 0.000 2.353 14 L HA 0.333 4.672 4.340 -0.001 0.000 0.270 14 L C -1.105 176.095 176.870 0.549 0.000 1.003 14 L CA -0.542 54.494 54.840 0.326 0.000 0.862 14 L CB 1.163 43.230 42.059 0.014 0.000 1.221 14 L HN 0.442 nan 8.230 nan 0.000 0.430 15 Y N 3.508 124.053 120.300 0.410 0.000 2.327 15 Y HA 0.288 4.838 4.550 -0.001 0.000 0.336 15 Y C -0.210 175.757 175.900 0.112 0.000 1.035 15 Y CA -0.518 57.695 58.100 0.188 0.000 1.165 15 Y CB 1.276 39.785 38.460 0.082 0.000 1.181 15 Y HN 0.558 nan 8.280 nan 0.000 0.494 16 C N 6.901 125.754 119.300 -0.745 0.000 2.251 16 C HA 0.324 4.783 4.460 -0.001 0.000 0.323 16 C C 1.334 175.690 174.990 -1.056 0.000 1.241 16 C CA 0.149 58.650 59.018 -0.862 0.000 1.601 16 C CB -1.115 26.166 27.740 -0.766 0.000 2.251 16 C HN 1.023 nan 8.230 nan 0.000 0.488 17 S N 3.994 119.227 115.700 -0.779 0.000 2.555 17 S HA -0.135 4.334 4.470 -0.001 0.000 0.230 17 S C 1.542 175.966 174.600 -0.294 0.000 0.978 17 S CA 1.348 59.279 58.200 -0.449 0.000 0.934 17 S CB -0.486 62.697 63.200 -0.028 0.000 0.766 17 S HN 0.882 nan 8.310 nan 0.000 0.533 18 N N 2.608 121.107 118.700 -0.335 0.000 2.043 18 N HA -0.044 4.696 4.740 -0.001 0.000 0.193 18 N C 1.482 176.909 175.510 -0.138 0.000 1.037 18 N CA 2.047 54.964 53.050 -0.223 0.000 0.851 18 N CB -0.861 37.478 38.487 -0.246 0.000 1.027 18 N HN 0.524 nan 8.380 nan 0.000 0.422 19 G N -3.019 105.718 108.800 -0.105 0.000 3.274 19 G HA2 0.368 4.328 3.960 -0.001 0.000 0.250 19 G HA3 0.368 4.328 3.960 -0.001 0.000 0.250 19 G C 0.482 175.188 174.900 -0.322 0.000 1.024 19 G CA 0.184 45.269 45.100 -0.026 0.000 0.840 19 G HN 0.626 nan 8.290 nan 0.000 0.522 20 G N 0.319 108.899 108.800 -0.367 0.000 2.212 20 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.255 20 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.255 20 G C -0.190 174.391 174.900 -0.532 0.000 1.062 20 G CA 0.161 45.028 45.100 -0.388 0.000 0.815 20 G HN 0.746 nan 8.290 nan 0.000 0.497 21 H N -1.464 117.352 119.070 -0.424 0.000 2.573 21 H HA 0.710 5.266 4.556 -0.000 0.000 0.351 21 H C -0.206 174.933 175.328 -0.314 0.000 1.163 21 H CA -0.792 55.090 56.048 -0.277 0.000 1.205 21 H CB 0.976 30.673 29.762 -0.109 0.000 1.605 21 H HN 0.119 nan 8.280 nan 0.000 0.525 22 F N 1.276 121.395 119.950 0.282 0.000 2.404 22 F HA 0.184 4.710 4.527 -0.001 0.000 0.339 22 F C 0.068 175.982 175.800 0.190 0.000 1.105 22 F CA -0.924 57.227 58.000 0.252 0.000 1.087 22 F CB 0.730 39.855 39.000 0.208 0.000 1.143 22 F HN 0.285 nan 8.300 nan 0.000 0.491 23 L N 4.482 125.905 121.223 0.333 0.000 2.455 23 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 23 L C -0.071 176.875 176.870 0.126 0.000 1.174 23 L CA 0.257 55.196 54.840 0.165 0.000 0.869 23 L CB 0.172 42.228 42.059 -0.005 0.000 1.130 23 L HN 0.714 nan 8.230 nan 0.000 0.474 24 R N 5.354 125.906 120.500 0.087 0.000 2.621 24 R HA 0.637 4.977 4.340 -0.001 0.000 0.292 24 R C -1.575 174.741 176.300 0.027 0.000 0.969 24 R CA -0.641 55.507 56.100 0.081 0.000 0.887 24 R CB 1.101 31.472 30.300 0.119 0.000 1.180 24 R HN 0.751 nan 8.270 nan 0.000 0.450 25 I N 6.270 126.851 120.570 0.018 0.000 2.420 25 I HA 0.253 4.423 4.170 -0.001 0.000 0.282 25 I C -0.306 175.770 176.117 -0.068 0.000 1.019 25 I CA -0.676 60.608 61.300 -0.026 0.000 1.130 25 I CB 1.586 39.559 38.000 -0.045 0.000 1.262 25 I HN 0.448 nan 8.210 nan 0.000 0.454 26 L N 7.606 128.760 121.223 -0.116 0.000 2.418 26 L HA 0.279 4.619 4.340 -0.001 0.000 0.265 26 L C -1.370 175.359 176.870 -0.234 0.000 1.143 26 L CA -1.403 53.275 54.840 -0.271 0.000 0.809 26 L CB 0.531 42.485 42.059 -0.175 0.000 1.124 26 L HN 0.309 nan 8.230 nan 0.000 0.456 27 P HA -0.173 nan 4.420 nan 0.000 0.221 27 P C 0.523 177.776 177.300 -0.078 0.000 1.145 27 P CA 1.051 64.055 63.100 -0.160 0.000 0.795 27 P CB 0.024 31.634 31.700 -0.149 0.000 0.775 28 D N -1.897 118.458 120.400 -0.075 0.000 2.328 28 D HA 0.063 4.702 4.640 -0.001 0.000 0.226 28 D C 1.397 177.698 176.300 0.001 0.000 1.066 28 D CA 0.572 54.555 54.000 -0.028 0.000 0.861 28 D CB -0.896 39.888 40.800 -0.027 0.000 0.912 28 D HN 0.211 nan 8.370 nan 0.000 0.521 29 G N -0.466 108.335 108.800 0.002 0.000 2.175 29 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 29 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 29 G C 0.419 175.356 174.900 0.062 0.000 0.982 29 G CA 0.304 45.438 45.100 0.056 0.000 0.641 29 G HN 0.465 nan 8.290 nan 0.000 0.527 30 T N 0.746 115.310 114.554 0.018 0.000 2.919 30 T HA 0.503 4.852 4.350 -0.001 0.000 0.302 30 T C 0.228 174.932 174.700 0.007 0.000 1.031 30 T CA 0.262 62.373 62.100 0.017 0.000 1.127 30 T CB 2.190 71.055 68.868 -0.004 0.000 0.952 30 T HN 0.553 nan 8.240 nan 0.000 0.540 31 V N 4.529 124.453 119.914 0.016 0.000 2.588 31 V HA 0.637 4.757 4.120 -0.001 0.000 0.304 31 V C -0.507 175.585 176.094 -0.004 0.000 1.042 31 V CA -0.784 61.516 62.300 0.001 0.000 0.877 31 V CB 1.906 33.729 31.823 -0.001 0.000 0.996 31 V HN 1.111 nan 8.190 nan 0.000 0.425 32 D N 2.882 123.280 120.400 -0.004 0.000 3.145 32 D HA 0.580 5.219 4.640 -0.001 0.000 0.345 32 D C -0.292 176.006 176.300 -0.002 0.000 1.391 32 D CA -0.146 53.842 54.000 -0.019 0.000 0.930 32 D CB 1.410 42.196 40.800 -0.024 0.000 1.451 32 D HN 0.748 nan 8.370 nan 0.000 0.555 33 G N -1.663 107.107 108.800 -0.050 0.000 2.519 33 G HA2 0.569 4.529 3.960 -0.001 0.000 0.307 33 G HA3 0.569 4.529 3.960 -0.001 0.000 0.307 33 G C -1.272 173.692 174.900 0.108 0.000 1.266 33 G CA -0.485 44.623 45.100 0.013 0.000 0.970 33 G HN 0.543 nan 8.290 nan 0.000 0.481 34 T N -0.659 114.072 114.554 0.296 0.000 2.903 34 T HA 0.428 4.777 4.350 -0.001 0.000 0.299 34 T C 0.741 175.680 174.700 0.398 0.000 1.093 34 T CA -0.693 61.615 62.100 0.346 0.000 1.002 34 T CB 1.591 70.606 68.868 0.246 0.000 1.127 34 T HN 0.411 nan 8.240 nan 0.000 0.488 35 R N 1.132 121.800 120.500 0.281 0.000 2.280 35 R HA 0.118 4.458 4.340 -0.001 0.000 0.195 35 R C -0.155 176.338 176.300 0.320 0.000 0.935 35 R CA -0.074 56.147 56.100 0.201 0.000 1.033 35 R CB 0.063 30.376 30.300 0.022 0.000 0.964 35 R HN 0.539 nan 8.270 nan 0.000 0.489 36 D N 2.081 122.635 120.400 0.257 0.000 2.367 36 D HA -0.028 4.612 4.640 -0.001 0.000 0.255 36 D C 1.097 177.477 176.300 0.134 0.000 1.300 36 D CA -0.096 54.007 54.000 0.171 0.000 0.959 36 D CB 0.594 41.460 40.800 0.110 0.000 1.064 36 D HN 0.156 nan 8.370 nan 0.000 0.509 37 R N 1.622 122.176 120.500 0.091 0.000 2.328 37 R HA -0.068 4.272 4.340 -0.001 0.000 0.207 37 R C 1.226 177.422 176.300 -0.173 0.000 1.056 37 R CA 0.825 56.809 56.100 -0.194 0.000 1.016 37 R CB -0.414 29.787 30.300 -0.165 0.000 0.872 37 R HN 0.334 nan 8.270 nan 0.000 0.471 38 S N -0.179 115.478 115.700 -0.073 0.000 2.575 38 S HA -0.038 4.432 4.470 -0.001 0.000 0.215 38 S C 0.453 175.007 174.600 -0.078 0.000 0.966 38 S CA -0.519 57.637 58.200 -0.073 0.000 0.911 38 S CB -0.021 63.156 63.200 -0.038 0.000 0.780 38 S HN 0.246 nan 8.310 nan 0.000 0.514 39 D N 1.732 122.093 120.400 -0.065 0.000 2.472 39 D HA 0.001 4.640 4.640 -0.001 0.000 0.237 39 D C 0.379 176.596 176.300 -0.138 0.000 1.141 39 D CA 0.274 54.241 54.000 -0.055 0.000 0.875 39 D CB 0.775 41.588 40.800 0.022 0.000 1.192 39 D HN 0.219 nan 8.370 nan 0.000 0.450 40 Q N 2.114 121.761 119.800 -0.254 0.000 2.320 40 Q HA -0.009 4.330 4.340 -0.001 0.000 0.201 40 Q C 0.089 175.750 176.000 -0.565 0.000 0.910 40 Q CA 0.422 55.980 55.803 -0.410 0.000 0.946 40 Q CB 0.044 28.500 28.738 -0.471 0.000 1.062 40 Q HN 0.554 nan 8.270 nan 0.000 0.503 41 H N -0.719 118.338 119.070 -0.022 0.000 2.649 41 H HA 0.219 4.775 4.556 -0.001 0.000 0.258 41 H C 1.365 176.683 175.328 -0.017 0.000 1.165 41 H CA -0.077 55.959 56.048 -0.021 0.000 1.006 41 H CB 0.392 30.149 29.762 -0.009 0.000 1.743 41 H HN 0.156 nan 8.280 nan 0.000 0.609 42 I N -2.354 118.234 120.570 0.029 0.000 4.057 42 I HA 0.213 4.382 4.170 -0.001 0.000 0.334 42 I C -0.267 175.841 176.117 -0.016 0.000 1.308 42 I CA -0.270 61.046 61.300 0.026 0.000 1.125 42 I CB 0.343 38.345 38.000 0.003 0.000 1.034 42 I HN -0.105 nan 8.210 nan 0.000 0.401 43 Q N 3.104 122.878 119.800 -0.043 0.000 2.307 43 Q HA 0.548 4.887 4.340 -0.001 0.000 0.261 43 Q C -0.960 175.020 176.000 -0.034 0.000 1.051 43 Q CA 0.624 56.399 55.803 -0.046 0.000 0.911 43 Q CB 1.172 29.874 28.738 -0.060 0.000 1.227 43 Q HN 0.452 nan 8.270 nan 0.000 0.418 44 L N 2.187 123.392 121.223 -0.030 0.000 2.341 44 L HA 0.466 4.806 4.340 -0.001 0.000 0.278 44 L C -0.255 176.598 176.870 -0.029 0.000 1.005 44 L CA -1.180 53.631 54.840 -0.047 0.000 0.818 44 L CB 1.723 43.736 42.059 -0.077 0.000 1.259 44 L HN 0.421 nan 8.230 nan 0.000 0.418 45 Q N 3.073 122.849 119.800 -0.040 0.000 2.368 45 Q HA 0.512 4.852 4.340 -0.001 0.000 0.256 45 Q C -1.373 174.627 176.000 -0.000 0.000 0.980 45 Q CA -0.295 55.504 55.803 -0.008 0.000 0.887 45 Q CB 1.248 29.970 28.738 -0.027 0.000 1.221 45 Q HN 0.439 nan 8.270 nan 0.000 0.458 46 L N 2.494 123.751 121.223 0.058 0.000 2.379 46 L HA 0.715 5.054 4.340 -0.001 0.000 0.269 46 L C -0.202 176.618 176.870 -0.082 0.000 1.084 46 L CA 0.149 55.002 54.840 0.022 0.000 0.802 46 L CB 1.789 43.932 42.059 0.140 0.000 1.175 46 L HN 0.872 nan 8.230 nan 0.000 0.448 47 S N 0.553 116.106 115.700 -0.245 0.000 2.541 47 S HA 0.910 5.380 4.470 -0.001 0.000 0.271 47 S C -0.978 173.371 174.600 -0.419 0.000 1.133 47 S CA -0.759 57.267 58.200 -0.292 0.000 0.876 47 S CB 1.638 64.845 63.200 0.011 0.000 1.105 47 S HN 0.786 nan 8.310 nan 0.000 0.470 48 A N 1.077 123.649 122.820 -0.412 0.000 2.292 48 A HA 0.723 5.043 4.320 -0.001 0.000 0.319 48 A C 0.718 178.290 177.584 -0.019 0.000 1.206 48 A CA -0.458 51.442 52.037 -0.228 0.000 0.835 48 A CB 1.000 19.956 19.000 -0.073 0.000 1.164 48 A HN 0.981 nan 8.150 nan 0.000 0.505 49 E N 2.000 122.183 120.200 -0.028 0.000 2.033 49 E HA 0.122 4.472 4.350 -0.001 0.000 0.194 49 E C 0.477 177.095 176.600 0.030 0.000 0.960 49 E CA 1.465 57.881 56.400 0.027 0.000 0.842 49 E CB 0.054 29.715 29.700 -0.064 0.000 0.816 49 E HN 0.556 nan 8.360 nan 0.000 0.468 50 S N -0.439 115.269 115.700 0.015 0.000 2.681 50 S HA 0.460 4.930 4.470 -0.001 0.000 0.299 50 S C -0.873 173.781 174.600 0.090 0.000 1.113 50 S CA -0.782 57.448 58.200 0.050 0.000 1.013 50 S CB 1.801 65.023 63.200 0.037 0.000 1.076 50 S HN 0.180 nan 8.310 nan 0.000 0.534 51 V N 2.200 122.197 119.914 0.139 0.000 2.584 51 V HA 0.264 4.384 4.120 -0.001 0.000 0.303 51 V C 1.528 177.756 176.094 0.224 0.000 1.035 51 V CA 1.691 64.108 62.300 0.194 0.000 1.172 51 V CB -0.315 31.666 31.823 0.264 0.000 0.896 51 V HN 1.297 nan 8.190 nan 0.000 0.486 52 G N 3.792 112.667 108.800 0.126 0.000 2.205 52 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.261 52 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.261 52 G C 0.037 174.991 174.900 0.091 0.000 0.980 52 G CA 0.273 45.411 45.100 0.062 0.000 0.632 52 G HN 0.694 nan 8.290 nan 0.000 0.533 53 E N 0.008 120.249 120.200 0.068 0.000 2.179 53 E HA 0.589 4.938 4.350 -0.001 0.000 0.275 53 E C 0.105 176.662 176.600 -0.072 0.000 0.945 53 E CA -0.345 56.051 56.400 -0.008 0.000 0.792 53 E CB 2.618 32.279 29.700 -0.064 0.000 1.125 53 E HN 0.819 nan 8.360 nan 0.000 0.397 54 V N 0.027 119.898 119.914 -0.072 0.000 3.078 54 V HA 0.559 4.678 4.120 -0.001 0.000 0.311 54 V C -1.478 174.535 176.094 -0.135 0.000 1.138 54 V CA -0.884 61.346 62.300 -0.117 0.000 1.007 54 V CB 1.238 33.062 31.823 0.003 0.000 1.045 54 V HN 0.534 nan 8.190 nan 0.000 0.432 55 Y N 1.813 122.138 120.300 0.042 0.000 2.446 55 Y HA 0.782 5.332 4.550 -0.001 0.000 0.338 55 Y C 0.129 176.067 175.900 0.063 0.000 1.055 55 Y CA -1.124 57.061 58.100 0.141 0.000 1.101 55 Y CB 2.052 40.632 38.460 0.200 0.000 1.221 55 Y HN 0.594 nan 8.280 nan 0.000 0.460 56 I N 3.423 124.136 120.570 0.238 0.000 2.448 56 I HA 0.314 4.483 4.170 -0.001 0.000 0.281 56 I C -0.697 175.396 176.117 -0.041 0.000 1.027 56 I CA -0.738 60.562 61.300 0.000 0.000 1.111 56 I CB 1.416 39.303 38.000 -0.189 0.000 1.236 56 I HN 0.403 nan 8.210 nan 0.000 0.452 57 K N 4.961 125.282 120.400 -0.132 0.000 2.182 57 K HA 0.519 4.839 4.320 -0.001 0.000 0.262 57 K C 0.278 176.764 176.600 -0.190 0.000 0.957 57 K CA -0.419 55.692 56.287 -0.293 0.000 0.842 57 K CB 1.566 33.790 32.500 -0.459 0.000 1.099 57 K HN 0.702 nan 8.250 nan 0.000 0.438 58 S N 1.864 117.457 115.700 -0.177 0.000 2.641 58 S HA 0.145 4.614 4.470 -0.001 0.000 0.261 58 S C 0.544 175.100 174.600 -0.074 0.000 1.257 58 S CA -0.395 57.749 58.200 -0.092 0.000 0.983 58 S CB 0.498 63.662 63.200 -0.059 0.000 0.990 58 S HN 0.726 nan 8.310 nan 0.000 0.572 62 G N 1.466 110.202 108.800 -0.106 0.000 2.157 62 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 62 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 62 G C -0.143 174.598 174.900 -0.265 0.000 0.979 62 G CA 0.199 45.190 45.100 -0.182 0.000 0.650 62 G HN 0.825 nan 8.290 nan 0.000 0.529 63 Q N -0.797 118.888 119.800 -0.190 0.000 2.354 63 Q HA 0.571 4.910 4.340 -0.001 0.000 0.244 63 Q C -0.680 175.170 176.000 -0.249 0.000 0.969 63 Q CA -0.228 55.502 55.803 -0.122 0.000 0.885 63 Q CB 0.788 29.500 28.738 -0.044 0.000 1.241 63 Q HN 0.402 nan 8.270 nan 0.000 0.461 64 Y N 0.722 120.996 120.300 -0.044 0.000 2.331 64 Y HA 0.248 4.798 4.550 -0.001 0.000 0.338 64 Y C -0.149 175.710 175.900 -0.069 0.000 0.992 64 Y CA -0.970 57.112 58.100 -0.030 0.000 1.121 64 Y CB 0.965 39.420 38.460 -0.008 0.000 1.184 64 Y HN 0.499 nan 8.280 nan 0.000 0.469 65 L N 3.575 124.850 121.223 0.086 0.000 2.490 65 L HA 0.514 4.854 4.340 -0.001 0.000 0.274 65 L C -0.175 176.781 176.870 0.143 0.000 1.201 65 L CA 0.451 55.295 54.840 0.006 0.000 0.869 65 L CB -0.197 41.798 42.059 -0.105 0.000 1.123 65 L HN 0.748 nan 8.230 nan 0.000 0.484 66 A N 6.059 128.836 122.820 -0.072 0.000 2.606 66 A HA 0.699 5.019 4.320 -0.001 0.000 0.293 66 A C -1.231 176.398 177.584 0.074 0.000 1.082 66 A CA -0.675 51.320 52.037 -0.070 0.000 0.685 66 A CB 1.307 19.959 19.000 -0.581 0.000 1.284 66 A HN 0.770 nan 8.150 nan 0.000 0.408 67 M N 2.291 122.059 119.600 0.279 0.000 2.190 67 M HA 0.438 4.917 4.480 -0.001 0.000 0.312 67 M C -0.875 175.690 176.300 0.442 0.000 0.990 67 M CA -0.591 54.937 55.300 0.380 0.000 0.927 67 M CB 1.163 34.011 32.600 0.413 0.000 1.571 67 M HN 0.953 nan 8.290 nan 0.000 0.427 68 D N 1.948 122.611 120.400 0.439 0.000 2.447 68 D HA 0.063 4.702 4.640 -0.001 0.000 0.265 68 D C 0.780 177.238 176.300 0.265 0.000 1.250 68 D CA -0.253 53.939 54.000 0.321 0.000 1.046 68 D CB 0.307 41.168 40.800 0.102 0.000 1.095 68 D HN 0.589 nan 8.370 nan 0.000 0.555 69 T N -1.760 112.926 114.554 0.221 0.000 2.929 69 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 69 T C 0.562 175.380 174.700 0.195 0.000 1.085 69 T CA 1.165 63.404 62.100 0.232 0.000 1.125 69 T CB -0.442 68.532 68.868 0.176 0.000 0.874 69 T HN 0.329 nan 8.240 nan 0.000 0.494 70 D N -0.353 120.111 120.400 0.108 0.000 2.368 70 D HA 0.277 4.917 4.640 -0.001 0.000 0.218 70 D C 1.397 177.580 176.300 -0.195 0.000 1.112 70 D CA 0.658 54.672 54.000 0.023 0.000 0.834 70 D CB 0.260 41.056 40.800 -0.007 0.000 0.953 70 D HN 0.542 nan 8.370 nan 0.000 0.505 71 G N 0.990 109.668 108.800 -0.203 0.000 2.157 71 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 71 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 71 G C 0.255 175.038 174.900 -0.195 0.000 0.979 71 G CA -0.201 44.600 45.100 -0.498 0.000 0.650 71 G HN 0.317 nan 8.290 nan 0.000 0.529 72 L N 0.835 122.035 121.223 -0.038 0.000 2.292 72 L HA 0.559 4.898 4.340 -0.001 0.000 0.284 72 L C 1.061 178.031 176.870 0.166 0.000 1.065 72 L CA -0.928 53.930 54.840 0.029 0.000 0.806 72 L CB 1.234 43.307 42.059 0.022 0.000 1.175 72 L HN 0.029 nan 8.230 nan 0.000 0.431 73 L N 3.989 125.293 121.223 0.136 0.000 2.397 73 L HA 0.324 4.664 4.340 -0.001 0.000 0.271 73 L C -0.536 176.475 176.870 0.234 0.000 1.148 73 L CA -0.180 54.760 54.840 0.167 0.000 0.825 73 L CB 0.493 42.591 42.059 0.064 0.000 1.117 73 L HN 0.507 nan 8.230 nan 0.000 0.456 74 Y N 0.105 120.448 120.300 0.073 0.000 2.670 74 Y HA 0.735 5.285 4.550 -0.001 0.000 0.334 74 Y C -0.348 175.596 175.900 0.072 0.000 1.185 74 Y CA -1.524 56.608 58.100 0.054 0.000 1.053 74 Y CB 1.221 39.712 38.460 0.052 0.000 1.298 74 Y HN 0.450 nan 8.280 nan 0.000 0.459 75 G N 1.106 109.934 108.800 0.046 0.000 2.335 75 G HA2 0.455 4.414 3.960 -0.001 0.000 0.314 75 G HA3 0.455 4.414 3.960 -0.001 0.000 0.314 75 G C -1.149 173.791 174.900 0.066 0.000 1.129 75 G CA -0.622 44.455 45.100 -0.039 0.000 0.912 75 G HN 0.684 nan 8.290 nan 0.000 0.443 76 S N 1.113 116.805 115.700 -0.014 0.000 2.541 76 S HA 0.230 4.699 4.470 -0.001 0.000 0.283 76 S C 1.185 175.904 174.600 0.198 0.000 1.196 76 S CA -0.679 57.626 58.200 0.176 0.000 1.062 76 S CB 1.284 64.561 63.200 0.127 0.000 1.009 76 S HN 0.550 nan 8.310 nan 0.000 0.502 77 Q N 1.669 121.575 119.800 0.176 0.000 2.230 77 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 77 Q C 0.840 176.949 176.000 0.181 0.000 0.963 77 Q CA 0.814 56.705 55.803 0.147 0.000 0.866 77 Q CB -0.335 28.461 28.738 0.097 0.000 0.931 77 Q HN 0.859 nan 8.270 nan 0.000 0.452 78 T N -1.146 113.485 114.554 0.129 0.000 2.907 78 T HA 0.528 4.877 4.350 -0.001 0.000 0.292 78 T C -2.858 171.724 174.700 -0.198 0.000 1.043 78 T CA -2.243 59.862 62.100 0.009 0.000 1.003 78 T CB 2.705 71.566 68.868 -0.012 0.000 1.084 78 T HN -0.177 nan 8.240 nan 0.000 0.483 79 P HA 0.302 nan 4.420 nan 0.000 0.276 79 P C -1.152 175.985 177.300 -0.272 0.000 1.235 79 P CA -0.235 62.418 63.100 -0.745 0.000 0.772 79 P CB 0.515 31.506 31.700 -1.181 0.000 0.871 80 N N 1.210 119.836 118.700 -0.124 0.000 2.831 80 N HA 0.160 4.899 4.740 -0.001 0.000 0.276 80 N C 0.882 176.386 175.510 -0.011 0.000 1.416 80 N CA -0.775 52.252 53.050 -0.037 0.000 0.799 80 N CB 0.272 38.764 38.487 0.008 0.000 1.554 80 N HN 0.167 nan 8.380 nan 0.000 0.541 81 E N -0.135 120.050 120.200 -0.025 0.000 2.333 81 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 81 E C 0.215 176.753 176.600 -0.103 0.000 1.007 81 E CA 1.388 57.748 56.400 -0.067 0.000 0.845 81 E CB -0.560 29.093 29.700 -0.079 0.000 0.766 81 E HN 0.832 nan 8.360 nan 0.000 0.507 82 E N -0.344 119.832 120.200 -0.040 0.000 2.481 82 E HA 0.025 4.375 4.350 -0.001 0.000 0.195 82 E C 1.038 177.550 176.600 -0.146 0.000 1.047 82 E CA 0.493 56.873 56.400 -0.033 0.000 0.867 82 E CB -0.053 29.742 29.700 0.158 0.000 0.858 82 E HN 0.306 nan 8.360 nan 0.000 0.513 83 C N 0.639 119.876 119.300 -0.105 0.000 2.791 83 C HA 0.240 4.699 4.460 -0.001 0.000 0.270 83 C C 0.944 175.837 174.990 -0.162 0.000 1.257 83 C CA -0.496 58.516 59.018 -0.009 0.000 1.699 83 C CB -0.654 27.200 27.740 0.190 0.000 1.904 83 C HN 0.254 nan 8.230 nan 0.000 0.603 84 L N 1.196 122.163 121.223 -0.428 0.000 2.292 84 L HA 0.470 4.810 4.340 -0.001 0.000 0.284 84 L C -0.736 175.735 176.870 -0.665 0.000 1.065 84 L CA 0.161 54.691 54.840 -0.517 0.000 0.806 84 L CB 0.665 42.467 42.059 -0.430 0.000 1.175 84 L HN 0.134 nan 8.230 nan 0.000 0.431 85 F N 2.874 122.765 119.950 -0.099 0.000 2.551 85 F HA 0.461 4.988 4.527 -0.001 0.000 0.316 85 F C -0.207 175.610 175.800 0.027 0.000 1.089 85 F CA -0.669 57.340 58.000 0.015 0.000 0.915 85 F CB 1.727 40.800 39.000 0.122 0.000 1.186 85 F HN 0.142 nan 8.300 nan 0.000 0.456 86 L N 2.485 123.824 121.223 0.193 0.000 2.261 86 L HA 0.335 4.675 4.340 -0.001 0.000 0.289 86 L C 0.057 176.983 176.870 0.093 0.000 1.059 86 L CA -0.287 54.620 54.840 0.112 0.000 0.816 86 L CB 0.811 42.910 42.059 0.066 0.000 1.191 86 L HN 0.640 nan 8.230 nan 0.000 0.431 87 E N 5.219 125.453 120.200 0.056 0.000 2.194 87 E HA 0.313 4.662 4.350 -0.001 0.000 0.284 87 E C -0.813 175.706 176.600 -0.135 0.000 1.035 87 E CA -0.668 55.647 56.400 -0.142 0.000 0.836 87 E CB 0.727 30.453 29.700 0.042 0.000 1.070 87 E HN 0.440 nan 8.360 nan 0.000 0.401 88 R N 3.300 123.694 120.500 -0.176 0.000 2.795 88 R HA 0.366 4.706 4.340 -0.001 0.000 0.275 88 R C -0.797 175.480 176.300 -0.039 0.000 0.981 88 R CA -1.143 54.915 56.100 -0.070 0.000 0.917 88 R CB 1.190 31.515 30.300 0.041 0.000 1.202 88 R HN 0.551 nan 8.270 nan 0.000 0.469 89 L N 1.286 122.503 121.223 -0.010 0.000 2.417 89 L HA 0.319 4.658 4.340 -0.001 0.000 0.268 89 L C -0.300 176.633 176.870 0.104 0.000 1.158 89 L CA 0.355 55.214 54.840 0.031 0.000 0.819 89 L CB 0.621 42.687 42.059 0.012 0.000 1.112 89 L HN 0.586 nan 8.230 nan 0.000 0.458 90 E N 2.478 122.774 120.200 0.160 0.000 2.308 90 E HA 0.315 4.664 4.350 -0.001 0.000 0.275 90 E C -0.784 175.973 176.600 0.262 0.000 0.890 90 E CA -0.284 56.242 56.400 0.210 0.000 0.754 90 E CB 1.149 30.982 29.700 0.222 0.000 1.207 90 E HN 0.606 nan 8.360 nan 0.000 0.426 91 E N 2.803 123.127 120.200 0.207 0.000 2.539 91 E HA -0.336 4.013 4.350 -0.001 0.000 0.253 91 E C -0.599 176.112 176.600 0.185 0.000 1.145 91 E CA 0.803 57.328 56.400 0.208 0.000 0.738 91 E CB -1.530 28.352 29.700 0.303 0.000 1.308 91 E HN 0.807 nan 8.360 nan 0.000 0.409 92 N N -2.335 116.448 118.700 0.138 0.000 2.713 92 N HA -0.285 4.455 4.740 -0.001 0.000 0.251 92 N C 0.375 175.965 175.510 0.133 0.000 1.117 92 N CA 1.721 54.832 53.050 0.102 0.000 0.770 92 N CB -0.829 37.699 38.487 0.068 0.000 1.137 92 N HN 0.653 nan 8.380 nan 0.000 0.566 93 H N -2.676 116.387 119.070 -0.012 0.000 2.129 93 H HA 0.255 4.811 4.556 -0.001 0.000 0.165 93 H C -0.216 175.018 175.328 -0.157 0.000 0.928 93 H CA 0.147 56.104 56.048 -0.153 0.000 0.904 93 H CB 0.266 29.814 29.762 -0.356 0.000 0.940 93 H HN 0.152 nan 8.280 nan 0.000 0.394 94 Y N 0.911 121.229 120.300 0.030 0.000 2.289 94 Y HA 0.349 4.898 4.550 -0.001 0.000 0.332 94 Y C 0.230 176.130 175.900 0.001 0.000 1.324 94 Y CA -0.474 57.614 58.100 -0.019 0.000 1.478 94 Y CB 0.367 38.864 38.460 0.061 0.000 1.378 94 Y HN 0.184 nan 8.280 nan 0.000 0.558 95 N N -0.346 118.500 118.700 0.243 0.000 2.362 95 N HA 0.453 5.193 4.740 -0.001 0.000 0.298 95 N C -1.066 174.505 175.510 0.102 0.000 1.048 95 N CA -0.666 52.436 53.050 0.086 0.000 0.858 95 N CB 1.635 40.189 38.487 0.112 0.000 1.218 95 N HN 0.636 nan 8.380 nan 0.000 0.488 96 T N -1.483 113.005 114.554 -0.111 0.000 2.907 96 T HA 0.628 4.977 4.350 -0.001 0.000 0.292 96 T C -1.237 173.245 174.700 -0.362 0.000 1.043 96 T CA -0.614 61.508 62.100 0.037 0.000 1.003 96 T CB 0.951 69.964 68.868 0.242 0.000 1.084 96 T HN 0.268 nan 8.240 nan 0.000 0.483 97 Y N 0.598 121.055 120.300 0.262 0.000 2.327 97 Y HA 0.577 5.126 4.550 -0.001 0.000 0.325 97 Y C -0.186 175.853 175.900 0.232 0.000 0.999 97 Y CA -1.142 57.052 58.100 0.157 0.000 1.195 97 Y CB 1.322 39.710 38.460 -0.121 0.000 1.132 97 Y HN 0.594 nan 8.280 nan 0.000 0.455 98 I N 2.232 122.944 120.570 0.236 0.000 2.359 98 I HA 0.222 4.391 4.170 -0.001 0.000 0.294 98 I C 0.347 176.588 176.117 0.206 0.000 0.987 98 I CA -0.756 60.548 61.300 0.007 0.000 1.225 98 I CB 1.642 39.477 38.000 -0.274 0.000 1.366 98 I HN 0.534 nan 8.210 nan 0.000 0.466 99 S N 5.886 121.704 115.700 0.197 0.000 2.515 99 S HA -0.018 4.451 4.470 -0.001 0.000 0.285 99 S C 1.195 175.713 174.600 -0.137 0.000 1.265 99 S CA -0.052 58.145 58.200 -0.004 0.000 1.079 99 S CB 0.359 63.685 63.200 0.209 0.000 0.877 99 S HN 0.747 nan 8.310 nan 0.000 0.493 100 K N 4.531 124.769 120.400 -0.270 0.000 2.057 100 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 100 K C 2.096 178.552 176.600 -0.241 0.000 1.050 100 K CA 1.330 57.489 56.287 -0.214 0.000 0.935 100 K CB -0.206 32.158 32.500 -0.225 0.000 0.715 100 K HN 0.706 nan 8.250 nan 0.000 0.439 101 K N -0.325 119.891 120.400 -0.307 0.000 2.147 101 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 101 K C 0.704 176.928 176.600 -0.627 0.000 1.049 101 K CA 1.220 57.246 56.287 -0.434 0.000 0.936 101 K CB 0.052 32.258 32.500 -0.490 0.000 0.722 101 K HN 0.371 nan 8.250 nan 0.000 0.446 102 H N -0.987 117.936 119.070 -0.245 0.000 2.469 102 H HA 0.224 4.779 4.556 -0.001 0.000 0.286 102 H C 1.120 176.226 175.328 -0.371 0.000 1.106 102 H CA 0.339 56.135 56.048 -0.421 0.000 1.055 102 H CB 0.788 30.163 29.762 -0.645 0.000 1.618 102 H HN 0.234 nan 8.280 nan 0.000 0.559 103 A N 1.656 124.357 122.820 -0.198 0.000 1.908 103 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 103 A C 2.337 179.834 177.584 -0.144 0.000 1.181 103 A CA 1.732 53.674 52.037 -0.158 0.000 0.627 103 A CB -0.086 18.841 19.000 -0.122 0.000 0.818 103 A HN 0.441 nan 8.150 nan 0.000 0.445 104 E N 0.790 120.900 120.200 -0.150 0.000 2.333 104 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 104 E C 1.152 177.689 176.600 -0.105 0.000 1.007 104 E CA 1.491 57.828 56.400 -0.104 0.000 0.845 104 E CB -0.361 29.278 29.700 -0.102 0.000 0.766 104 E HN 0.671 nan 8.360 nan 0.000 0.507 105 K N 0.267 120.536 120.400 -0.218 0.000 2.374 105 K HA 0.082 4.402 4.320 -0.001 0.000 0.196 105 K C -0.251 176.339 176.600 -0.016 0.000 1.023 105 K CA 0.069 56.226 56.287 -0.217 0.000 1.103 105 K CB 0.106 32.195 32.500 -0.685 0.000 0.848 105 K HN -0.043 nan 8.250 nan 0.000 0.528 106 N N 0.601 119.273 118.700 -0.046 0.000 2.727 106 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 106 N C -1.637 173.941 175.510 0.113 0.000 1.040 106 N CA 0.744 53.767 53.050 -0.044 0.000 0.712 106 N CB -1.180 37.421 38.487 0.191 0.000 0.912 106 N HN 0.233 nan 8.380 nan 0.000 0.545 107 W N 0.608 121.802 121.300 -0.176 0.000 2.331 107 W HA 0.524 5.184 4.660 -0.001 0.000 0.306 107 W C 0.458 176.915 176.519 -0.103 0.000 1.162 107 W CA -0.511 56.803 57.345 -0.051 0.000 1.232 107 W CB -0.104 29.354 29.460 -0.004 0.000 1.235 107 W HN -0.011 nan 8.180 nan 0.000 0.479 108 F N 1.112 121.172 119.950 0.183 0.000 2.541 108 F HA 0.525 5.052 4.527 -0.001 0.000 0.331 108 F C 0.312 176.201 175.800 0.148 0.000 1.057 108 F CA -1.429 56.662 58.000 0.153 0.000 0.975 108 F CB 0.534 39.562 39.000 0.046 0.000 1.246 108 F HN -0.275 nan 8.300 nan 0.000 0.484 109 V N 1.254 121.398 119.914 0.382 0.000 2.555 109 V HA 0.646 4.765 4.120 -0.001 0.000 0.286 109 V C 0.306 176.602 176.094 0.337 0.000 1.044 109 V CA -0.019 62.390 62.300 0.182 0.000 1.026 109 V CB 0.588 32.341 31.823 -0.116 0.000 0.981 109 V HN 0.874 nan 8.190 nan 0.000 0.480 110 G N 4.468 113.413 108.800 0.241 0.000 2.742 110 G HA2 0.635 4.594 3.960 -0.001 0.000 0.296 110 G HA3 0.635 4.594 3.960 -0.001 0.000 0.296 110 G C -1.726 173.233 174.900 0.098 0.000 1.436 110 G CA -0.681 44.534 45.100 0.191 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.622 122.847 121.223 0.002 0.000 2.356 111 L HA 0.467 4.807 4.340 -0.001 0.000 0.277 111 L C 0.438 177.230 176.870 -0.130 0.000 0.996 111 L CA -0.912 53.890 54.840 -0.062 0.000 0.822 111 L CB 2.190 44.219 42.059 -0.050 0.000 1.256 111 L HN 0.418 nan 8.230 nan 0.000 0.413 112 K N 1.775 122.101 120.400 -0.122 0.000 2.149 112 K HA 0.137 4.457 4.320 -0.001 0.000 0.245 112 K C 0.773 177.316 176.600 -0.096 0.000 1.024 112 K CA -0.331 55.891 56.287 -0.107 0.000 0.899 112 K CB 0.913 33.359 32.500 -0.090 0.000 1.038 112 K HN 0.439 nan 8.250 nan 0.000 0.496 113 K N 1.020 121.389 120.400 -0.051 0.000 2.281 113 K HA -0.168 4.151 4.320 -0.001 0.000 0.203 113 K C 1.168 177.821 176.600 0.089 0.000 1.046 113 K CA 1.622 57.917 56.287 0.013 0.000 0.938 113 K CB -0.179 32.315 32.500 -0.009 0.000 0.737 113 K HN 0.511 nan 8.250 nan 0.000 0.458 114 N N -0.621 118.076 118.700 -0.005 0.000 2.336 114 N HA 0.017 4.757 4.740 -0.001 0.000 0.189 114 N C 0.927 176.341 175.510 -0.161 0.000 1.113 114 N CA 0.783 53.832 53.050 -0.003 0.000 0.858 114 N CB 0.660 39.135 38.487 -0.022 0.000 0.970 114 N HN 0.169 nan 8.380 nan 0.000 0.471 115 G N -0.606 107.902 108.800 -0.487 0.000 2.175 115 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 115 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 115 G C 0.030 174.703 174.900 -0.379 0.000 0.982 115 G CA 0.334 44.871 45.100 -0.937 0.000 0.641 115 G HN 0.850 nan 8.290 nan 0.000 0.527 116 S N -0.748 114.822 115.700 -0.217 0.000 2.616 116 S HA 0.647 5.116 4.470 -0.001 0.000 0.277 116 S C 0.720 175.258 174.600 -0.103 0.000 1.234 116 S CA -0.216 57.910 58.200 -0.124 0.000 1.028 116 S CB 1.821 64.970 63.200 -0.084 0.000 0.988 116 S HN 0.794 nan 8.310 nan 0.000 0.522 117 C N 2.151 121.411 119.300 -0.066 0.000 2.652 117 C HA 0.412 4.871 4.460 -0.001 0.000 0.412 117 C C 0.971 175.929 174.990 -0.054 0.000 1.294 117 C CA -0.367 58.626 59.018 -0.042 0.000 2.127 117 C CB -0.457 27.271 27.740 -0.020 0.000 2.691 117 C HN 0.916 nan 8.230 nan 0.000 0.615 118 K N 1.283 121.653 120.400 -0.050 0.000 2.144 118 K HA 0.341 4.660 4.320 -0.001 0.000 0.270 118 K C 0.312 176.850 176.600 -0.102 0.000 1.005 118 K CA -0.322 55.918 56.287 -0.078 0.000 0.932 118 K CB 0.577 33.030 32.500 -0.079 0.000 1.021 118 K HN 0.623 nan 8.250 nan 0.000 0.462 119 R N 1.621 122.030 120.500 -0.152 0.000 2.490 119 R HA 0.093 4.432 4.340 -0.001 0.000 0.278 119 R C 1.201 177.271 176.300 -0.382 0.000 1.069 119 R CA 0.407 56.365 56.100 -0.237 0.000 1.080 119 R CB 0.736 30.892 30.300 -0.240 0.000 1.030 119 R HN 0.906 nan 8.270 nan 0.000 0.491 120 G N 3.981 112.422 108.800 -0.599 0.000 2.649 120 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 120 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 120 G C -1.069 173.160 174.900 -1.119 0.000 1.189 120 G CA 0.660 45.178 45.100 -0.971 0.000 0.777 120 G HN 0.585 nan 8.290 nan 0.000 0.602 121 P HA -0.030 nan 4.420 nan 0.000 0.223 121 P C 1.748 178.870 177.300 -0.296 0.000 1.144 121 P CA 0.742 63.565 63.100 -0.462 0.000 0.783 121 P CB 0.105 31.662 31.700 -0.238 0.000 0.771 122 R N -0.860 119.440 120.500 -0.334 0.000 2.297 122 R HA 0.101 4.440 4.340 -0.001 0.000 0.197 122 R C 0.982 177.038 176.300 -0.406 0.000 0.943 122 R CA 0.632 56.597 56.100 -0.225 0.000 1.038 122 R CB -1.074 29.142 30.300 -0.141 0.000 0.957 122 R HN 0.312 nan 8.270 nan 0.000 0.484 123 T N -0.672 113.583 114.554 -0.499 0.000 2.918 123 T HA 0.452 4.802 4.350 -0.001 0.000 0.283 123 T C -0.055 174.236 174.700 -0.681 0.000 1.001 123 T CA -0.455 61.414 62.100 -0.385 0.000 1.041 123 T CB 1.801 70.648 68.868 -0.034 0.000 1.028 123 T HN 0.168 nan 8.240 nan 0.000 0.511 124 H N -0.495 118.533 119.070 -0.070 0.000 3.060 124 H HA 0.176 4.731 4.556 -0.001 0.000 0.330 124 H C -1.268 173.911 175.328 -0.249 0.000 1.305 124 H CA -0.674 55.377 56.048 0.004 0.000 1.209 124 H CB 0.504 30.300 29.762 0.056 0.000 1.913 124 H HN 0.627 nan 8.280 nan 0.000 0.534 125 Y N 0.484 120.834 120.300 0.083 0.000 2.702 125 Y HA 0.207 4.757 4.550 -0.001 0.000 0.336 125 Y C 1.739 177.611 175.900 -0.046 0.000 1.235 125 Y CA 2.586 60.663 58.100 -0.039 0.000 1.492 125 Y CB 0.328 38.871 38.460 0.139 0.000 1.308 125 Y HN 1.035 nan 8.280 nan 0.000 0.589 126 G N 1.497 110.350 108.800 0.088 0.000 2.232 126 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 126 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 126 G C 0.078 174.945 174.900 -0.054 0.000 0.996 126 G CA -0.162 44.953 45.100 0.026 0.000 0.626 126 G HN 0.553 nan 8.290 nan 0.000 0.509 127 Q N 0.156 119.886 119.800 -0.117 0.000 2.306 127 Q HA 0.517 4.856 4.340 -0.001 0.000 0.241 127 Q C 0.901 176.772 176.000 -0.215 0.000 0.948 127 Q CA -0.582 55.135 55.803 -0.144 0.000 0.886 127 Q CB 0.834 29.482 28.738 -0.151 0.000 1.227 127 Q HN 0.054 nan 8.270 nan 0.000 0.457 128 K N 0.767 121.043 120.400 -0.207 0.000 2.305 128 K HA -0.003 4.317 4.320 -0.001 0.000 0.199 128 K C 1.687 178.087 176.600 -0.334 0.000 1.047 128 K CA 0.846 56.966 56.287 -0.278 0.000 0.976 128 K CB -0.275 32.093 32.500 -0.219 0.000 0.765 128 K HN 0.665 nan 8.250 nan 0.000 0.474 129 A N 2.083 124.741 122.820 -0.270 0.000 2.024 129 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 129 A C 2.034 179.413 177.584 -0.342 0.000 1.164 129 A CA 1.318 53.187 52.037 -0.280 0.000 0.643 129 A CB -0.724 18.168 19.000 -0.179 0.000 0.806 129 A HN 0.456 nan 8.150 nan 0.000 0.451 130 I N -3.213 117.162 120.570 -0.324 0.000 3.793 130 I HA 0.295 4.465 4.170 -0.001 0.000 0.315 130 I C -0.221 175.769 176.117 -0.211 0.000 1.275 130 I CA -0.168 61.005 61.300 -0.213 0.000 1.214 130 I CB -0.084 37.670 38.000 -0.410 0.000 1.018 130 I HN -0.009 nan 8.210 nan 0.000 0.439 131 L N 2.157 123.099 121.223 -0.468 0.000 2.281 131 L HA 0.445 4.784 4.340 -0.001 0.000 0.285 131 L C -0.960 175.610 176.870 -0.499 0.000 1.074 131 L CA -0.150 54.424 54.840 -0.443 0.000 0.817 131 L CB 0.539 42.092 42.059 -0.845 0.000 1.168 131 L HN 0.028 nan 8.230 nan 0.000 0.434 132 F N 3.416 123.432 119.950 0.110 0.000 2.561 132 F HA 0.598 5.124 4.527 -0.001 0.000 0.321 132 F C -0.161 175.809 175.800 0.283 0.000 1.065 132 F CA -0.655 57.459 58.000 0.189 0.000 0.934 132 F CB 1.886 41.032 39.000 0.242 0.000 1.215 132 F HN 0.175 nan 8.300 nan 0.000 0.471 133 L N 4.614 126.114 121.223 0.462 0.000 2.343 133 L HA 0.461 4.800 4.340 -0.001 0.000 0.278 133 L C -2.481 174.578 176.870 0.314 0.000 0.996 133 L CA -2.020 53.010 54.840 0.317 0.000 0.831 133 L CB 2.145 44.384 42.059 0.301 0.000 1.232 133 L HN 0.282 nan 8.230 nan 0.000 0.413 134 P HA 0.302 nan 4.420 nan 0.000 0.281 134 P C -1.145 176.244 177.300 0.147 0.000 1.252 134 P CA -0.133 63.083 63.100 0.193 0.000 0.778 134 P CB 1.374 33.164 31.700 0.151 0.000 0.895 135 L N 4.796 126.111 121.223 0.154 0.000 2.371 135 L HA 0.537 4.876 4.340 -0.001 0.000 0.262 135 L C -2.470 174.439 176.870 0.064 0.000 1.006 135 L CA -2.842 52.063 54.840 0.110 0.000 0.818 135 L CB 2.467 44.616 42.059 0.151 0.000 1.354 135 L HN 0.123 nan 8.230 nan 0.000 0.415 136 P HA 0.104 nan 4.420 nan 0.000 0.272 136 P C -0.547 176.744 177.300 -0.014 0.000 1.223 136 P CA -0.381 62.724 63.100 0.008 0.000 0.784 136 P CB 0.740 32.441 31.700 0.000 0.000 0.923 137 V N 0.000 119.897 119.914 -0.028 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556