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 3c5p_1_D DATA FIRST_RESID 2 DATA SEQUENCE TNIIKIRASV FIPXSWTEAK XDXETGQVIQ FEGDSREFTP HAVNTXRSRV DATA SEQUENCE EQEVVVDFYK QEVFSYANTG ITTEKVISPD GSVNKRTGKA STENIVCTDI DATA SEQUENCE VWNSGGVQFK XSASASNPLN VYAPPVDYVL NVCVKKDGSI DVQGEHDGFP DATA SEQUENCE CFEFYKQVDF GPFEKIYTHD FRETGDTAAA LGGNXDYSFT KRL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.795 174.700 0.158 0.000 1.109 2 T CA 0.000 62.140 62.100 0.067 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 N N 2.980 121.753 118.700 0.123 0.000 2.176 3 N HA 0.308 5.048 4.740 0.000 0.000 0.187 3 N C 0.523 176.148 175.510 0.192 0.000 1.043 3 N CA 0.591 53.737 53.050 0.162 0.000 0.851 3 N CB 0.347 38.864 38.487 0.050 0.000 1.018 3 N HN 0.671 nan 8.380 nan 0.000 0.436 4 I N 0.390 120.973 120.570 0.022 0.000 2.686 4 I HA 0.421 4.592 4.170 0.000 0.000 0.295 4 I C -1.769 174.293 176.117 -0.092 0.000 1.114 4 I CA -0.831 60.441 61.300 -0.045 0.000 1.038 4 I CB 2.025 39.939 38.000 -0.145 0.000 1.238 4 I HN 0.010 nan 8.210 nan 0.000 0.420 5 I N 5.451 125.999 120.570 -0.036 0.000 2.686 5 I HA 0.568 4.738 4.170 0.000 0.000 0.295 5 I C -1.783 174.345 176.117 0.019 0.000 1.114 5 I CA -0.315 60.983 61.300 -0.004 0.000 1.038 5 I CB 1.921 39.980 38.000 0.099 0.000 1.238 5 I HN 0.668 nan 8.210 nan 0.000 0.420 6 K N 6.904 127.326 120.400 0.036 0.000 2.316 6 K HA 0.649 4.969 4.320 0.000 0.000 0.251 6 K C -1.681 175.029 176.600 0.184 0.000 0.934 6 K CA -0.797 55.547 56.287 0.094 0.000 0.802 6 K CB 1.537 34.070 32.500 0.055 0.000 1.171 6 K HN 0.703 nan 8.250 nan 0.000 0.426 7 I N 4.201 124.914 120.570 0.239 0.000 2.418 7 I HA 0.356 4.526 4.170 0.000 0.000 0.287 7 I C -0.319 175.999 176.117 0.335 0.000 1.008 7 I CA -0.716 60.766 61.300 0.303 0.000 1.104 7 I CB 1.397 39.591 38.000 0.324 0.000 1.264 7 I HN 0.678 nan 8.210 nan 0.000 0.438 8 R N 5.019 125.748 120.500 0.381 0.000 2.445 8 R HA 0.823 5.163 4.340 0.000 0.000 0.308 8 R C -1.182 175.311 176.300 0.321 0.000 0.961 8 R CA -0.399 55.911 56.100 0.351 0.000 0.862 8 R CB 1.817 32.327 30.300 0.351 0.000 1.144 8 R HN 0.771 nan 8.270 nan 0.000 0.447 9 A N 2.627 125.602 122.820 0.258 0.000 2.342 9 A HA 0.601 4.921 4.320 0.000 0.000 0.323 9 A C -1.079 176.504 177.584 -0.003 0.000 1.125 9 A CA -0.613 51.456 52.037 0.055 0.000 0.785 9 A CB 1.959 21.076 19.000 0.194 0.000 1.221 9 A HN 0.643 nan 8.150 nan 0.000 0.463 10 S N 0.978 116.559 115.700 -0.199 0.000 2.571 10 S HA 0.629 5.099 4.470 0.000 0.000 0.284 10 S C -1.399 173.132 174.600 -0.115 0.000 1.128 10 S CA -0.370 57.799 58.200 -0.051 0.000 0.970 10 S CB 1.270 64.470 63.200 0.000 0.000 1.039 10 S HN 0.931 nan 8.310 nan 0.000 0.485 11 V N 6.248 126.116 119.914 -0.078 0.000 2.444 11 V HA 0.742 4.862 4.120 0.000 0.000 0.294 11 V C -0.731 175.262 176.094 -0.168 0.000 1.022 11 V CA -0.583 61.524 62.300 -0.322 0.000 0.850 11 V CB 0.566 32.176 31.823 -0.355 0.000 0.992 11 V HN 0.772 nan 8.190 nan 0.000 0.426 12 F N 3.452 123.139 119.950 -0.437 0.000 2.626 12 F HA 0.823 5.350 4.527 0.000 0.000 0.311 12 F C -1.173 174.412 175.800 -0.360 0.000 1.088 12 F CA -1.519 56.277 58.000 -0.341 0.000 0.949 12 F CB 1.545 40.366 39.000 -0.298 0.000 1.322 12 F HN 0.244 nan 8.300 nan 0.000 0.461 13 I N 4.456 124.908 120.570 -0.196 0.000 2.330 13 I HA 0.360 4.530 4.170 0.000 0.000 0.289 13 I C -2.046 174.058 176.117 -0.022 0.000 1.001 13 I CA -2.181 58.972 61.300 -0.245 0.000 1.193 13 I CB 1.562 39.459 38.000 -0.170 0.000 1.345 13 I HN 0.410 nan 8.210 nan 0.000 0.461 17 W N 2.598 123.941 121.300 0.071 0.000 3.129 17 W HA 0.529 5.189 4.660 0.000 0.000 0.333 17 W C 0.140 176.729 176.519 0.116 0.000 1.141 17 W CA -0.638 56.758 57.345 0.086 0.000 1.224 17 W CB 0.723 30.219 29.460 0.060 0.000 1.393 17 W HN 0.073 nan 8.180 nan 0.000 0.499 18 T N -1.417 113.358 114.554 0.368 0.000 2.734 18 T HA 0.180 4.530 4.350 0.000 0.000 0.314 18 T C 0.153 175.026 174.700 0.289 0.000 1.057 18 T CA -0.575 61.713 62.100 0.314 0.000 1.047 18 T CB 0.811 69.878 68.868 0.332 0.000 0.991 18 T HN 0.419 nan 8.240 nan 0.000 0.540 19 E N 0.586 120.922 120.200 0.227 0.000 2.338 19 E HA 0.423 4.773 4.350 0.000 0.000 0.272 19 E C 0.411 177.092 176.600 0.135 0.000 1.029 19 E CA -0.597 55.904 56.400 0.170 0.000 0.872 19 E CB 0.875 30.663 29.700 0.147 0.000 1.015 19 E HN 0.863 nan 8.360 nan 0.000 0.417 20 A N 4.106 126.982 122.820 0.093 0.000 2.561 20 A HA -0.019 4.301 4.320 0.000 0.000 0.234 20 A C 0.273 177.890 177.584 0.055 0.000 1.055 20 A CA 0.483 52.553 52.037 0.055 0.000 0.756 20 A CB 0.301 19.311 19.000 0.017 0.000 0.986 20 A HN 0.441 nan 8.150 nan 0.000 0.505 26 T N -1.745 112.809 114.554 -0.000 0.000 3.067 26 T HA 0.289 4.640 4.350 0.000 0.000 0.261 26 T C 1.552 176.247 174.700 -0.008 0.000 1.110 26 T CA 1.189 63.287 62.100 -0.003 0.000 1.113 26 T CB 0.683 69.549 68.868 -0.003 0.000 0.917 26 T HN 0.584 nan 8.240 nan 0.000 0.499 27 G N 1.171 109.966 108.800 -0.008 0.000 2.179 27 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 27 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 27 G C -0.139 174.750 174.900 -0.017 0.000 0.977 27 G CA 0.157 45.250 45.100 -0.011 0.000 0.641 27 G HN 0.690 nan 8.290 nan 0.000 0.533 28 Q N -0.485 119.304 119.800 -0.019 0.000 2.205 28 Q HA 0.683 5.023 4.340 0.000 0.000 0.249 28 Q C -0.271 175.709 176.000 -0.033 0.000 0.948 28 Q CA -0.821 54.965 55.803 -0.030 0.000 0.895 28 Q CB 2.627 31.346 28.738 -0.032 0.000 1.249 28 Q HN 0.152 nan 8.270 nan 0.000 0.458 29 V N 2.695 122.580 119.914 -0.049 0.000 2.513 29 V HA 0.450 4.570 4.120 0.000 0.000 0.299 29 V C -0.412 175.633 176.094 -0.081 0.000 1.035 29 V CA -0.650 61.618 62.300 -0.054 0.000 0.889 29 V CB 1.509 33.297 31.823 -0.058 0.000 0.988 29 V HN 0.588 nan 8.190 nan 0.000 0.440 30 I N 4.663 125.187 120.570 -0.076 0.000 2.509 30 I HA 0.617 4.787 4.170 0.000 0.000 0.293 30 I C -0.476 175.570 176.117 -0.118 0.000 1.020 30 I CA -0.534 60.684 61.300 -0.137 0.000 1.088 30 I CB 1.883 39.808 38.000 -0.126 0.000 1.267 30 I HN 0.734 nan 8.210 nan 0.000 0.430 31 Q N 4.306 123.993 119.800 -0.189 0.000 2.501 31 Q HA 0.673 5.014 4.340 0.000 0.000 0.288 31 Q C -1.799 174.145 176.000 -0.094 0.000 1.051 31 Q CA -0.825 54.968 55.803 -0.016 0.000 0.788 31 Q CB 2.794 31.616 28.738 0.140 0.000 1.469 31 Q HN 0.347 nan 8.270 nan 0.000 0.416 32 F N 0.294 120.433 119.950 0.315 0.000 2.507 32 F HA 0.343 4.870 4.527 0.000 0.000 0.327 32 F C 0.440 176.391 175.800 0.253 0.000 1.068 32 F CA -0.925 57.248 58.000 0.287 0.000 0.965 32 F CB 1.663 40.745 39.000 0.137 0.000 1.192 32 F HN 0.553 nan 8.300 nan 0.000 0.476 33 E N 0.746 121.012 120.200 0.111 0.000 2.338 33 E HA 0.439 4.789 4.350 0.000 0.000 0.272 33 E C 0.198 176.602 176.600 -0.327 0.000 1.029 33 E CA -0.195 55.812 56.400 -0.655 0.000 0.872 33 E CB 0.873 30.130 29.700 -0.739 0.000 1.015 33 E HN 0.812 nan 8.360 nan 0.000 0.417 34 G N 2.473 111.022 108.800 -0.420 0.000 2.641 34 G HA2 0.063 4.023 3.960 0.000 0.000 0.239 34 G HA3 0.063 4.023 3.960 0.000 0.000 0.239 34 G C -0.021 174.761 174.900 -0.197 0.000 1.402 34 G CA -0.231 44.751 45.100 -0.197 0.000 1.046 34 G HN 0.678 nan 8.290 nan 0.000 0.565 35 D N -0.805 119.533 120.400 -0.103 0.000 2.433 35 D HA 0.128 4.768 4.640 0.000 0.000 0.211 35 D C 0.712 176.961 176.300 -0.085 0.000 1.114 35 D CA 0.498 54.449 54.000 -0.081 0.000 0.837 35 D CB 0.446 41.242 40.800 -0.007 0.000 0.984 35 D HN 0.321 nan 8.370 nan 0.000 0.505 36 S N 1.101 116.757 115.700 -0.074 0.000 3.477 36 S HA -0.282 4.189 4.470 0.000 0.000 0.371 36 S C 0.346 174.906 174.600 -0.066 0.000 0.965 36 S CA 0.908 59.070 58.200 -0.063 0.000 1.239 36 S CB -1.595 61.556 63.200 -0.081 0.000 0.918 36 S HN 0.641 nan 8.310 nan 0.000 0.498 37 R N -1.935 118.527 120.500 -0.062 0.000 2.747 37 R HA 0.780 5.120 4.340 0.000 0.000 0.272 37 R C -1.266 174.969 176.300 -0.108 0.000 1.032 37 R CA -1.256 54.769 56.100 -0.125 0.000 0.896 37 R CB 0.868 31.026 30.300 -0.237 0.000 1.253 37 R HN 0.004 nan 8.270 nan 0.000 0.461 38 E N 0.411 120.521 120.200 -0.150 0.000 2.446 38 E HA 0.355 4.705 4.350 0.000 0.000 0.251 38 E C -0.588 175.839 176.600 -0.288 0.000 1.087 38 E CA -0.934 55.405 56.400 -0.102 0.000 0.937 38 E CB 0.403 30.111 29.700 0.014 0.000 1.254 38 E HN 0.367 nan 8.360 nan 0.000 0.479 39 F N 0.766 120.718 119.950 0.004 0.000 2.608 39 F HA 0.143 4.671 4.527 0.000 0.000 0.380 39 F C 1.263 176.982 175.800 -0.134 0.000 1.083 39 F CA 1.054 59.032 58.000 -0.037 0.000 1.266 39 F CB 0.346 39.408 39.000 0.104 0.000 1.076 39 F HN 0.019 nan 8.300 nan 0.000 0.574 40 T N 4.047 118.563 114.554 -0.063 0.000 2.977 40 T HA 0.291 4.641 4.350 0.000 0.000 0.345 40 T C -2.363 172.049 174.700 -0.479 0.000 1.562 40 T CA -1.189 60.791 62.100 -0.200 0.000 1.090 40 T CB 1.860 70.618 68.868 -0.183 0.000 1.383 40 T HN 0.278 nan 8.240 nan 0.000 0.484 41 P HA 0.160 nan 4.420 nan 0.000 0.245 41 P C 0.511 177.118 177.300 -1.154 0.000 1.206 41 P CA 0.451 62.608 63.100 -1.571 0.000 0.781 41 P CB 0.067 30.314 31.700 -2.421 0.000 0.994 42 H N -0.121 118.626 119.070 -0.539 0.000 2.605 42 H HA 0.428 4.984 4.556 0.000 0.000 0.308 42 H C 1.086 176.287 175.328 -0.213 0.000 1.080 42 H CA 0.019 55.888 56.048 -0.298 0.000 1.119 42 H CB 0.101 29.750 29.762 -0.187 0.000 1.479 42 H HN 0.122 nan 8.280 nan 0.000 0.537 43 A N 0.506 123.222 122.820 -0.173 0.000 2.308 43 A HA 0.173 4.494 4.320 0.000 0.000 0.217 43 A C 1.002 178.537 177.584 -0.081 0.000 1.216 43 A CA -0.190 51.761 52.037 -0.143 0.000 0.864 43 A CB 0.203 19.068 19.000 -0.225 0.000 0.902 43 A HN 0.069 nan 8.150 nan 0.000 0.499 44 V N 1.511 121.391 119.914 -0.056 0.000 2.788 44 V HA -0.067 4.053 4.120 0.000 0.000 0.307 44 V C 0.964 177.046 176.094 -0.020 0.000 1.069 44 V CA 1.045 63.331 62.300 -0.024 0.000 1.173 44 V CB -0.516 31.280 31.823 -0.045 0.000 0.925 44 V HN 0.865 nan 8.190 nan 0.000 0.492 45 N N 0.242 118.951 118.700 0.015 0.000 2.713 45 N HA -0.198 4.542 4.740 0.000 0.000 0.251 45 N C 0.425 175.937 175.510 0.005 0.000 1.117 45 N CA 0.756 53.819 53.050 0.021 0.000 0.770 45 N CB -0.705 37.766 38.487 -0.027 0.000 1.137 45 N HN 0.981 nan 8.380 nan 0.000 0.566 49 S N -0.586 115.089 115.700 -0.041 0.000 2.579 49 S HA 0.493 4.963 4.470 0.000 0.000 0.272 49 S C 0.758 175.350 174.600 -0.013 0.000 1.141 49 S CA -0.898 57.299 58.200 -0.005 0.000 0.843 49 S CB 2.701 65.903 63.200 0.002 0.000 1.122 49 S HN 0.013 nan 8.310 nan 0.000 0.468 50 R N 0.200 120.683 120.500 -0.028 0.000 2.100 50 R HA 0.226 4.566 4.340 0.000 0.000 0.220 50 R C 0.006 176.291 176.300 -0.026 0.000 1.091 50 R CA 0.850 56.922 56.100 -0.046 0.000 0.986 50 R CB -0.091 30.156 30.300 -0.087 0.000 0.888 50 R HN 0.448 nan 8.270 nan 0.000 0.444 51 V N 1.013 120.923 119.914 -0.007 0.000 2.932 51 V HA 0.259 4.379 4.120 0.000 0.000 0.307 51 V C -0.896 175.244 176.094 0.077 0.000 1.147 51 V CA -1.013 61.306 62.300 0.032 0.000 0.951 51 V CB 2.673 34.534 31.823 0.064 0.000 1.031 51 V HN 0.240 nan 8.190 nan 0.000 0.426 52 E N 3.791 124.043 120.200 0.086 0.000 2.321 52 E HA 0.695 5.045 4.350 0.000 0.000 0.278 52 E C -1.569 175.119 176.600 0.148 0.000 0.902 52 E CA -0.725 55.759 56.400 0.141 0.000 0.758 52 E CB 2.688 32.481 29.700 0.155 0.000 1.213 52 E HN 0.654 nan 8.360 nan 0.000 0.426 53 Q N 2.518 122.465 119.800 0.246 0.000 2.309 53 Q HA 0.299 4.640 4.340 0.000 0.000 0.273 53 Q C -1.656 174.547 176.000 0.339 0.000 1.040 53 Q CA -0.606 55.353 55.803 0.260 0.000 0.834 53 Q CB 2.182 31.101 28.738 0.302 0.000 1.345 53 Q HN 0.670 nan 8.270 nan 0.000 0.414 54 E N 2.378 122.806 120.200 0.380 0.000 2.216 54 E HA 0.383 4.733 4.350 0.000 0.000 0.260 54 E C -1.246 175.504 176.600 0.250 0.000 0.880 54 E CA -0.598 55.997 56.400 0.325 0.000 0.765 54 E CB 2.392 32.277 29.700 0.309 0.000 1.174 54 E HN 0.286 nan 8.360 nan 0.000 0.417 55 V N 3.311 123.349 119.914 0.206 0.000 2.427 55 V HA 0.341 4.461 4.120 0.000 0.000 0.286 55 V C -0.195 175.945 176.094 0.075 0.000 1.034 55 V CA -0.713 61.635 62.300 0.079 0.000 0.893 55 V CB 1.723 33.520 31.823 -0.044 0.000 0.982 55 V HN 0.408 nan 8.190 nan 0.000 0.452 56 V N 5.410 125.351 119.914 0.044 0.000 2.443 56 V HA 0.417 4.537 4.120 0.000 0.000 0.293 56 V C -0.309 175.805 176.094 0.034 0.000 1.021 56 V CA -0.636 61.711 62.300 0.078 0.000 0.848 56 V CB 1.991 33.901 31.823 0.144 0.000 0.998 56 V HN 0.704 nan 8.190 nan 0.000 0.424 57 V N 3.378 123.264 119.914 -0.047 0.000 2.394 57 V HA 0.614 4.734 4.120 0.000 0.000 0.282 57 V C -0.580 175.411 176.094 -0.171 0.000 1.031 57 V CA -0.114 62.092 62.300 -0.156 0.000 0.881 57 V CB 1.663 33.298 31.823 -0.312 0.000 0.982 57 V HN 0.870 nan 8.190 nan 0.000 0.451 58 D N 4.940 125.319 120.400 -0.035 0.000 2.427 58 D HA 0.334 4.974 4.640 0.000 0.000 0.226 58 D C 0.454 176.794 176.300 0.066 0.000 1.076 58 D CA -0.179 53.862 54.000 0.068 0.000 0.849 58 D CB 1.196 42.151 40.800 0.259 0.000 1.052 58 D HN 0.619 nan 8.370 nan 0.000 0.515 59 F N 2.035 122.131 119.950 0.244 0.000 2.335 59 F HA -0.111 4.416 4.527 0.000 0.000 0.296 59 F C 1.845 177.744 175.800 0.165 0.000 1.091 59 F CA 0.093 58.224 58.000 0.219 0.000 1.399 59 F CB -0.002 39.118 39.000 0.200 0.000 1.067 59 F HN 0.450 nan 8.300 nan 0.000 0.520 60 Y N 1.695 122.134 120.300 0.232 0.000 2.097 60 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 60 Y C 1.989 177.943 175.900 0.089 0.000 1.152 60 Y CA 1.758 59.941 58.100 0.137 0.000 1.136 60 Y CB -0.344 38.183 38.460 0.112 0.000 0.975 60 Y HN -0.122 nan 8.280 nan 0.000 0.498 61 K N 0.113 120.514 120.400 0.002 0.000 2.400 61 K HA -0.001 4.319 4.320 0.000 0.000 0.194 61 K C -0.169 176.344 176.600 -0.145 0.000 1.033 61 K CA 0.594 56.820 56.287 -0.103 0.000 1.021 61 K CB 0.098 32.649 32.500 0.084 0.000 0.808 61 K HN 0.406 nan 8.250 nan 0.000 0.505 62 Q N 1.505 121.221 119.800 -0.141 0.000 2.447 62 Q HA -0.185 4.155 4.340 0.000 0.000 0.348 62 Q C -0.800 174.949 176.000 -0.419 0.000 1.421 62 Q CA 0.881 56.420 55.803 -0.441 0.000 0.978 62 Q CB -1.162 27.175 28.738 -0.668 0.000 1.191 62 Q HN 0.298 nan 8.270 nan 0.000 0.371 63 E N -0.089 120.073 120.200 -0.063 0.000 2.390 63 E HA 0.563 4.913 4.350 0.000 0.000 0.277 63 E C -0.974 175.576 176.600 -0.083 0.000 0.939 63 E CA -0.734 55.603 56.400 -0.104 0.000 0.769 63 E CB 2.664 32.239 29.700 -0.208 0.000 1.251 63 E HN 0.079 nan 8.360 nan 0.000 0.450 64 V N 2.872 122.601 119.914 -0.309 0.000 2.495 64 V HA 0.525 4.645 4.120 0.000 0.000 0.298 64 V C -0.776 174.950 176.094 -0.614 0.000 1.031 64 V CA -0.609 61.479 62.300 -0.354 0.000 0.871 64 V CB 0.900 32.536 31.823 -0.312 0.000 0.988 64 V HN 0.471 nan 8.190 nan 0.000 0.432 65 F N 2.081 121.988 119.950 -0.072 0.000 2.546 65 F HA 0.751 5.278 4.527 0.000 0.000 0.320 65 F C 0.388 176.168 175.800 -0.033 0.000 1.076 65 F CA -0.496 57.486 58.000 -0.028 0.000 0.928 65 F CB 2.451 41.457 39.000 0.010 0.000 1.189 65 F HN 0.487 nan 8.300 nan 0.000 0.465 66 S N 1.510 117.326 115.700 0.194 0.000 2.547 66 S HA 0.594 5.064 4.470 0.000 0.000 0.281 66 S C -1.631 173.097 174.600 0.213 0.000 1.118 66 S CA -0.784 57.506 58.200 0.150 0.000 0.947 66 S CB 1.511 64.744 63.200 0.055 0.000 1.053 66 S HN 0.646 nan 8.310 nan 0.000 0.482 67 Y N 2.128 122.487 120.300 0.098 0.000 2.409 67 Y HA 0.783 5.333 4.550 0.000 0.000 0.339 67 Y C -0.695 175.259 175.900 0.089 0.000 1.033 67 Y CA -0.639 57.513 58.100 0.086 0.000 1.094 67 Y CB 1.407 39.916 38.460 0.082 0.000 1.210 67 Y HN 1.148 nan 8.280 nan 0.000 0.456 68 A N 4.776 127.183 122.820 -0.688 0.000 2.515 68 A HA 0.736 5.056 4.320 0.000 0.000 0.298 68 A C -1.756 175.394 177.584 -0.723 0.000 1.059 68 A CA -0.716 50.977 52.037 -0.573 0.000 0.698 68 A CB 1.745 20.618 19.000 -0.212 0.000 1.289 68 A HN 0.799 nan 8.150 nan 0.000 0.404 69 N N -0.586 117.846 118.700 -0.447 0.000 2.859 69 N HA 0.648 5.388 4.740 0.000 0.000 0.250 69 N C -1.180 174.275 175.510 -0.093 0.000 1.341 69 N CA 0.385 53.283 53.050 -0.252 0.000 0.881 69 N CB 2.093 40.446 38.487 -0.222 0.000 1.516 69 N HN 0.962 nan 8.380 nan 0.000 0.503 70 T N -1.348 113.175 114.554 -0.051 0.000 2.885 70 T HA 0.786 5.136 4.350 0.000 0.000 0.285 70 T C 0.698 175.393 174.700 -0.008 0.000 1.019 70 T CA -0.672 61.413 62.100 -0.025 0.000 1.010 70 T CB 1.418 70.270 68.868 -0.028 0.000 1.022 70 T HN 0.464 nan 8.240 nan 0.000 0.466 71 G N 0.836 109.631 108.800 -0.007 0.000 2.653 71 G HA2 0.528 4.488 3.960 0.000 0.000 0.265 71 G HA3 0.528 4.488 3.960 0.000 0.000 0.265 71 G C -0.328 174.568 174.900 -0.007 0.000 1.237 71 G CA -1.041 44.054 45.100 -0.007 0.000 0.946 71 G HN 0.858 nan 8.290 nan 0.000 0.522 72 I N 0.077 120.644 120.570 -0.005 0.000 2.395 72 I HA 0.163 4.333 4.170 0.000 0.000 0.289 72 I C 0.491 176.617 176.117 0.016 0.000 1.023 72 I CA -0.040 61.264 61.300 0.007 0.000 1.350 72 I CB 1.530 39.535 38.000 0.009 0.000 1.409 72 I HN 0.202 nan 8.210 nan 0.000 0.507 73 T N 4.775 119.353 114.554 0.040 0.000 2.794 73 T HA 0.278 4.628 4.350 0.000 0.000 0.296 73 T C -0.034 174.750 174.700 0.141 0.000 0.949 73 T CA -0.279 61.878 62.100 0.095 0.000 1.101 73 T CB 0.365 69.290 68.868 0.095 0.000 0.905 73 T HN 0.539 nan 8.240 nan 0.000 0.516 74 T N 3.647 118.310 114.554 0.182 0.000 2.815 74 T HA 0.330 4.680 4.350 0.000 0.000 0.289 74 T C -0.376 174.467 174.700 0.238 0.000 1.000 74 T CA -0.769 61.439 62.100 0.179 0.000 0.958 74 T CB 1.512 70.461 68.868 0.136 0.000 0.944 74 T HN 0.601 nan 8.240 nan 0.000 0.442 75 E N 2.918 123.187 120.200 0.115 0.000 2.197 75 E HA 0.349 4.699 4.350 0.000 0.000 0.281 75 E C -0.697 175.853 176.600 -0.083 0.000 0.995 75 E CA -0.702 55.593 56.400 -0.174 0.000 0.808 75 E CB 0.961 30.534 29.700 -0.211 0.000 1.093 75 E HN 0.486 nan 8.360 nan 0.000 0.394 76 K N 3.425 123.741 120.400 -0.141 0.000 2.323 76 K HA 0.385 4.705 4.320 0.000 0.000 0.259 76 K C -1.693 174.783 176.600 -0.206 0.000 0.947 76 K CA -0.708 55.486 56.287 -0.154 0.000 0.819 76 K CB 1.576 33.888 32.500 -0.315 0.000 1.109 76 K HN 0.254 nan 8.250 nan 0.000 0.429 77 V N 6.152 125.973 119.914 -0.155 0.000 2.407 77 V HA 0.373 4.493 4.120 0.000 0.000 0.291 77 V C -0.376 175.648 176.094 -0.115 0.000 1.018 77 V CA -0.846 61.375 62.300 -0.132 0.000 0.842 77 V CB 1.168 32.932 31.823 -0.098 0.000 0.996 77 V HN 0.732 nan 8.190 nan 0.000 0.426 78 I N 3.474 123.973 120.570 -0.117 0.000 2.428 78 I HA 0.377 4.547 4.170 0.000 0.000 0.289 78 I C 0.744 176.820 176.117 -0.069 0.000 1.019 78 I CA 0.895 62.136 61.300 -0.099 0.000 1.351 78 I CB 1.628 39.564 38.000 -0.107 0.000 1.412 78 I HN 0.572 nan 8.210 nan 0.000 0.513 79 S N 6.171 121.837 115.700 -0.056 0.000 2.718 79 S HA 0.383 4.853 4.470 0.000 0.000 0.300 79 S C -1.754 172.825 174.600 -0.035 0.000 1.117 79 S CA -1.052 57.123 58.200 -0.042 0.000 1.002 79 S CB 1.459 64.638 63.200 -0.035 0.000 1.092 79 S HN 0.399 nan 8.310 nan 0.000 0.542 80 P HA -0.104 nan 4.420 nan 0.000 0.222 80 P C 0.392 177.678 177.300 -0.023 0.000 1.142 80 P CA 1.043 64.129 63.100 -0.023 0.000 0.788 80 P CB -0.026 31.663 31.700 -0.018 0.000 0.767 81 D N -3.037 117.349 120.400 -0.024 0.000 2.462 81 D HA 0.145 4.785 4.640 0.000 0.000 0.221 81 D C 1.206 177.490 176.300 -0.026 0.000 1.173 81 D CA 0.201 54.188 54.000 -0.022 0.000 0.831 81 D CB -0.311 40.478 40.800 -0.018 0.000 1.001 81 D HN 0.164 nan 8.370 nan 0.000 0.499 82 G N 1.239 110.020 108.800 -0.033 0.000 2.184 82 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 82 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 82 G C 0.454 175.328 174.900 -0.043 0.000 0.975 82 G CA 0.395 45.472 45.100 -0.039 0.000 0.642 82 G HN 0.558 nan 8.290 nan 0.000 0.536 83 S N -0.426 115.251 115.700 -0.038 0.000 2.560 83 S HA 0.501 4.971 4.470 0.000 0.000 0.284 83 S C 0.334 174.903 174.600 -0.052 0.000 1.327 83 S CA 0.057 58.234 58.200 -0.039 0.000 1.055 83 S CB 2.431 65.612 63.200 -0.031 0.000 0.868 83 S HN 1.773 nan 8.310 nan 0.000 0.506 84 V N 2.122 122.002 119.914 -0.056 0.000 2.555 84 V HA 0.586 4.706 4.120 0.000 0.000 0.302 84 V C -0.856 175.203 176.094 -0.059 0.000 1.038 84 V CA -0.814 61.442 62.300 -0.075 0.000 0.887 84 V CB 1.547 33.306 31.823 -0.106 0.000 0.991 84 V HN 0.930 nan 8.190 nan 0.000 0.434 85 N N 4.114 122.777 118.700 -0.063 0.000 2.284 85 N HA 0.517 5.257 4.740 0.000 0.000 0.300 85 N C -1.317 174.169 175.510 -0.039 0.000 1.047 85 N CA -0.703 52.322 53.050 -0.042 0.000 0.821 85 N CB 2.537 41.004 38.487 -0.033 0.000 1.337 85 N HN 0.651 nan 8.380 nan 0.000 0.482 86 K N 1.413 121.807 120.400 -0.010 0.000 2.156 86 K HA 0.497 4.817 4.320 0.000 0.000 0.254 86 K C -0.303 176.309 176.600 0.020 0.000 0.950 86 K CA -0.341 55.956 56.287 0.017 0.000 0.849 86 K CB 1.789 34.322 32.500 0.054 0.000 1.100 86 K HN 0.323 nan 8.250 nan 0.000 0.434 87 R N 0.407 120.925 120.500 0.030 0.000 2.888 87 R HA 0.587 4.927 4.340 0.000 0.000 0.266 87 R C -0.941 175.396 176.300 0.061 0.000 1.020 87 R CA -0.913 55.209 56.100 0.037 0.000 0.963 87 R CB 2.429 32.748 30.300 0.031 0.000 1.197 87 R HN 0.511 nan 8.270 nan 0.000 0.481 88 T N -0.341 114.247 114.554 0.057 0.000 2.956 88 T HA 0.687 5.037 4.350 0.000 0.000 0.312 88 T C -1.209 173.523 174.700 0.054 0.000 1.151 88 T CA -0.493 61.645 62.100 0.063 0.000 1.024 88 T CB 1.860 70.759 68.868 0.052 0.000 1.140 88 T HN 0.790 nan 8.240 nan 0.000 0.473 89 G N 1.820 110.654 108.800 0.057 0.000 2.677 89 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 89 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 89 G C -1.995 172.923 174.900 0.030 0.000 1.435 89 G CA -0.665 44.459 45.100 0.040 0.000 0.826 89 G HN 0.673 nan 8.290 nan 0.000 0.491 90 K N 0.529 120.938 120.400 0.015 0.000 2.502 90 K HA 0.658 4.978 4.320 0.000 0.000 0.254 90 K C 0.318 176.915 176.600 -0.005 0.000 0.947 90 K CA -0.554 55.737 56.287 0.006 0.000 0.834 90 K CB 1.536 34.039 32.500 0.005 0.000 1.112 90 K HN 0.873 nan 8.250 nan 0.000 0.427 91 A N 2.701 125.514 122.820 -0.012 0.000 2.561 91 A HA 0.043 4.363 4.320 0.000 0.000 0.234 91 A C 0.243 177.813 177.584 -0.023 0.000 1.055 91 A CA 0.291 52.315 52.037 -0.022 0.000 0.756 91 A CB 0.337 19.320 19.000 -0.028 0.000 0.986 91 A HN 0.716 nan 8.150 nan 0.000 0.505 92 S N 0.413 116.098 115.700 -0.025 0.000 2.560 92 S HA 0.246 4.716 4.470 0.000 0.000 0.284 92 S C 1.488 176.068 174.600 -0.033 0.000 1.327 92 S CA 0.242 58.426 58.200 -0.026 0.000 1.055 92 S CB 0.209 63.395 63.200 -0.024 0.000 0.868 92 S HN 1.173 nan 8.310 nan 0.000 0.506 93 T N 1.214 115.746 114.554 -0.036 0.000 3.086 93 T HA 0.182 4.532 4.350 0.000 0.000 0.250 93 T C 1.000 175.675 174.700 -0.041 0.000 1.074 93 T CA 0.109 62.180 62.100 -0.048 0.000 0.988 93 T CB -0.269 68.558 68.868 -0.068 0.000 0.988 93 T HN 0.766 nan 8.240 nan 0.000 0.530 94 E N 2.408 122.590 120.200 -0.030 0.000 2.160 94 E HA -0.158 4.193 4.350 0.000 0.000 0.195 94 E C 1.108 177.693 176.600 -0.025 0.000 0.991 94 E CA 1.384 57.770 56.400 -0.023 0.000 0.810 94 E CB -0.494 29.196 29.700 -0.017 0.000 0.742 94 E HN 0.648 nan 8.360 nan 0.000 0.466 95 N N 0.280 118.961 118.700 -0.032 0.000 2.295 95 N HA 0.201 4.942 4.740 0.000 0.000 0.221 95 N C -0.780 174.697 175.510 -0.054 0.000 1.129 95 N CA -0.089 52.939 53.050 -0.037 0.000 0.836 95 N CB 0.456 38.922 38.487 -0.035 0.000 1.040 95 N HN 0.056 nan 8.380 nan 0.000 0.494 96 I N 1.615 122.155 120.570 -0.051 0.000 2.359 96 I HA 0.271 4.441 4.170 0.000 0.000 0.284 96 I C -0.398 175.707 176.117 -0.021 0.000 1.018 96 I CA -0.941 60.328 61.300 -0.052 0.000 1.173 96 I CB 0.781 38.747 38.000 -0.056 0.000 1.326 96 I HN -0.166 nan 8.210 nan 0.000 0.462 97 V N 2.738 122.652 119.914 0.000 0.000 3.078 97 V HA 0.634 4.754 4.120 0.000 0.000 0.311 97 V C -0.952 175.175 176.094 0.055 0.000 1.138 97 V CA -0.831 61.480 62.300 0.018 0.000 1.007 97 V CB 1.801 33.629 31.823 0.008 0.000 1.045 97 V HN 0.782 nan 8.190 nan 0.000 0.432 98 C N 2.288 121.615 119.300 0.044 0.000 2.369 98 C HA 0.916 5.376 4.460 0.000 0.000 0.322 98 C C 0.100 175.114 174.990 0.040 0.000 1.258 98 C CA 0.544 59.596 59.018 0.056 0.000 1.487 98 C CB 0.409 28.135 27.740 -0.024 0.000 2.165 98 C HN 1.278 nan 8.230 nan 0.000 0.483 99 T N 3.027 117.634 114.554 0.089 0.000 2.821 99 T HA 0.430 4.780 4.350 0.000 0.000 0.306 99 T C -1.596 173.153 174.700 0.081 0.000 1.313 99 T CA -0.143 61.994 62.100 0.063 0.000 1.012 99 T CB 1.092 69.987 68.868 0.046 0.000 1.298 99 T HN 0.768 nan 8.240 nan 0.000 0.502 100 D N 1.758 122.187 120.400 0.048 0.000 2.803 100 D HA -0.135 4.505 4.640 0.000 0.000 0.233 100 D C 0.007 176.337 176.300 0.051 0.000 1.182 100 D CA 0.553 54.577 54.000 0.039 0.000 0.726 100 D CB -1.040 39.773 40.800 0.022 0.000 0.987 100 D HN 0.426 nan 8.370 nan 0.000 0.412 101 I N 0.369 120.966 120.570 0.045 0.000 2.436 101 I HA 0.145 4.315 4.170 0.000 0.000 0.289 101 I C 0.857 176.971 176.117 -0.004 0.000 1.083 101 I CA -0.265 61.042 61.300 0.011 0.000 1.372 101 I CB 0.919 38.916 38.000 -0.004 0.000 1.408 101 I HN -0.152 nan 8.210 nan 0.000 0.516 102 V N 6.787 126.654 119.914 -0.078 0.000 2.540 102 V HA 0.360 4.480 4.120 0.000 0.000 0.302 102 V C -0.855 175.166 176.094 -0.121 0.000 1.035 102 V CA -0.621 61.663 62.300 -0.027 0.000 0.873 102 V CB 1.993 33.811 31.823 -0.009 0.000 0.992 102 V HN 0.617 nan 8.190 nan 0.000 0.428 103 W N 4.282 125.614 121.300 0.053 0.000 2.475 103 W HA 0.594 5.254 4.660 0.000 0.000 0.317 103 W C 0.266 176.819 176.519 0.056 0.000 1.046 103 W CA -0.161 57.225 57.345 0.068 0.000 1.215 103 W CB 1.608 31.102 29.460 0.056 0.000 1.335 103 W HN 0.779 nan 8.180 nan 0.000 0.471 104 N N -0.498 118.377 118.700 0.291 0.000 2.890 104 N HA 0.391 5.131 4.740 0.000 0.000 0.317 104 N C 0.848 176.477 175.510 0.198 0.000 1.355 104 N CA -0.471 52.694 53.050 0.191 0.000 0.803 104 N CB 0.870 39.420 38.487 0.104 0.000 1.465 104 N HN 0.163 nan 8.380 nan 0.000 0.591 105 S N -1.734 114.038 115.700 0.119 0.000 2.374 105 S HA -0.099 4.372 4.470 0.000 0.000 0.227 105 S C 1.403 176.054 174.600 0.086 0.000 1.037 105 S CA 1.655 59.908 58.200 0.089 0.000 1.024 105 S CB -1.268 61.962 63.200 0.050 0.000 0.861 105 S HN 0.775 nan 8.310 nan 0.000 0.456 106 G N -0.945 107.900 108.800 0.075 0.000 3.393 106 G HA2 0.572 4.533 3.960 0.000 0.000 0.255 106 G HA3 0.572 4.533 3.960 0.000 0.000 0.255 106 G C 0.435 175.358 174.900 0.040 0.000 1.097 106 G CA 0.277 45.394 45.100 0.029 0.000 0.780 106 G HN 1.014 nan 8.290 nan 0.000 0.540 107 G N -1.456 107.443 108.800 0.164 0.000 2.332 107 G HA2 0.401 4.361 3.960 0.000 0.000 0.265 107 G HA3 0.401 4.361 3.960 0.000 0.000 0.265 107 G C -1.808 173.210 174.900 0.196 0.000 1.329 107 G CA 0.166 45.436 45.100 0.284 0.000 0.949 107 G HN 0.965 nan 8.290 nan 0.000 0.476 108 V N -0.146 119.760 119.914 -0.012 0.000 2.971 108 V HA 0.826 4.946 4.120 0.000 0.000 0.309 108 V C -1.188 174.768 176.094 -0.230 0.000 1.130 108 V CA -0.410 61.642 62.300 -0.413 0.000 0.964 108 V CB 1.991 33.079 31.823 -1.224 0.000 1.029 108 V HN 1.023 nan 8.190 nan 0.000 0.427 109 Q N 4.446 124.110 119.800 -0.226 0.000 2.387 109 Q HA 0.873 5.213 4.340 0.000 0.000 0.273 109 Q C -1.333 174.624 176.000 -0.072 0.000 1.089 109 Q CA -0.373 55.303 55.803 -0.213 0.000 0.824 109 Q CB 2.687 31.320 28.738 -0.175 0.000 1.367 109 Q HN 0.766 nan 8.270 nan 0.000 0.443 110 F N -2.243 117.619 119.950 -0.147 0.000 2.877 110 F HA 0.683 5.210 4.527 0.000 0.000 0.319 110 F C -1.407 174.353 175.800 -0.067 0.000 1.174 110 F CA -1.188 56.745 58.000 -0.110 0.000 0.903 110 F CB 1.280 40.209 39.000 -0.119 0.000 1.357 110 F HN 0.309 nan 8.300 nan 0.000 0.472 114 A N 2.925 125.433 122.820 -0.521 0.000 2.290 114 A HA 0.875 5.195 4.320 0.000 0.000 0.310 114 A C 0.186 177.581 177.584 -0.314 0.000 1.202 114 A CA -0.437 51.275 52.037 -0.543 0.000 0.837 114 A CB 1.360 19.753 19.000 -1.012 0.000 1.139 114 A HN 1.396 nan 8.150 nan 0.000 0.509 115 S N 1.072 116.677 115.700 -0.159 0.000 2.677 115 S HA 0.697 5.167 4.470 0.000 0.000 0.283 115 S C -0.823 173.745 174.600 -0.052 0.000 1.159 115 S CA 0.201 58.356 58.200 -0.075 0.000 1.001 115 S CB 0.927 64.099 63.200 -0.046 0.000 1.032 115 S HN 1.964 nan 8.310 nan 0.000 0.487 116 A N 3.604 126.406 122.820 -0.030 0.000 2.398 116 A HA 0.819 5.140 4.320 0.000 0.000 0.301 116 A C -0.062 177.508 177.584 -0.023 0.000 1.041 116 A CA -0.615 51.405 52.037 -0.029 0.000 0.711 116 A CB 1.732 20.714 19.000 -0.031 0.000 1.240 116 A HN 0.721 nan 8.150 nan 0.000 0.420 117 S N 0.958 116.640 115.700 -0.031 0.000 2.686 117 S HA 0.361 4.831 4.470 0.000 0.000 0.270 117 S C 0.230 174.796 174.600 -0.057 0.000 1.194 117 S CA -0.680 57.497 58.200 -0.038 0.000 0.990 117 S CB 0.466 63.642 63.200 -0.040 0.000 1.029 117 S HN 0.761 nan 8.310 nan 0.000 0.560 118 N N 2.020 120.673 118.700 -0.080 0.000 2.437 118 N HA 0.266 5.006 4.740 0.000 0.000 0.259 118 N C -2.159 173.313 175.510 -0.063 0.000 0.983 118 N CA -2.094 50.892 53.050 -0.106 0.000 0.937 118 N CB 1.436 39.793 38.487 -0.217 0.000 1.122 118 N HN 0.173 nan 8.380 nan 0.000 0.499 119 P HA 0.052 nan 4.420 nan 0.000 0.245 119 P C 1.004 178.298 177.300 -0.010 0.000 1.206 119 P CA 0.472 63.557 63.100 -0.026 0.000 0.781 119 P CB 0.569 32.261 31.700 -0.012 0.000 0.994 120 L N -1.001 120.241 121.223 0.032 0.000 2.298 120 L HA 0.146 4.487 4.340 0.000 0.000 0.209 120 L C 1.188 178.079 176.870 0.035 0.000 1.084 120 L CA 0.563 55.439 54.840 0.060 0.000 0.816 120 L CB -0.727 41.427 42.059 0.158 0.000 0.967 120 L HN -0.131 nan 8.230 nan 0.000 0.460 121 N N 0.646 119.360 118.700 0.023 0.000 2.868 121 N HA 0.089 4.829 4.740 0.000 0.000 0.252 121 N C 0.896 176.353 175.510 -0.088 0.000 1.130 121 N CA -0.315 52.734 53.050 -0.002 0.000 1.026 121 N CB 1.333 39.827 38.487 0.012 0.000 1.335 121 N HN -0.019 nan 8.380 nan 0.000 0.516 122 V N 1.267 121.047 119.914 -0.224 0.000 2.867 122 V HA -0.209 3.911 4.120 0.000 0.000 0.260 122 V C 0.626 176.508 176.094 -0.353 0.000 1.099 122 V CA 1.505 63.587 62.300 -0.363 0.000 1.122 122 V CB -0.634 30.846 31.823 -0.570 0.000 0.708 122 V HN 0.643 nan 8.190 nan 0.000 0.490 123 Y N -0.683 119.621 120.300 0.006 0.000 2.481 123 Y HA 0.625 5.175 4.550 0.000 0.000 0.247 123 Y C 1.122 177.019 175.900 -0.004 0.000 1.151 123 Y CA -0.570 57.531 58.100 0.003 0.000 1.238 123 Y CB -0.264 38.200 38.460 0.007 0.000 1.179 123 Y HN 0.139 nan 8.280 nan 0.000 0.524 124 A N 2.295 125.169 122.820 0.090 0.000 2.316 124 A HA 0.510 4.830 4.320 0.000 0.000 0.284 124 A C -2.397 175.198 177.584 0.017 0.000 1.115 124 A CA -1.552 50.510 52.037 0.040 0.000 0.812 124 A CB -0.138 18.857 19.000 -0.009 0.000 1.064 124 A HN -0.062 nan 8.150 nan 0.000 0.489 125 P HA 0.287 nan 4.420 nan 0.000 0.276 125 P C -2.736 174.573 177.300 0.014 0.000 1.235 125 P CA -1.240 61.870 63.100 0.018 0.000 0.772 125 P CB 0.125 31.835 31.700 0.017 0.000 0.871 126 P HA -0.018 nan 4.420 nan 0.000 0.269 126 P C -0.271 177.067 177.300 0.063 0.000 1.215 126 P CA 0.044 63.159 63.100 0.024 0.000 0.780 126 P CB 0.188 31.899 31.700 0.018 0.000 0.898 127 V N 0.673 120.634 119.914 0.077 0.000 2.686 127 V HA 0.316 4.436 4.120 0.000 0.000 0.295 127 V C 0.211 176.402 176.094 0.161 0.000 1.055 127 V CA 0.165 62.563 62.300 0.165 0.000 1.050 127 V CB 0.383 32.302 31.823 0.160 0.000 0.984 127 V HN 0.443 nan 8.190 nan 0.000 0.482 128 D N 2.357 122.907 120.400 0.250 0.000 2.896 128 D HA 0.537 5.177 4.640 0.000 0.000 0.241 128 D C -1.324 175.161 176.300 0.309 0.000 1.188 128 D CA -0.077 54.021 54.000 0.164 0.000 0.879 128 D CB 2.726 43.589 40.800 0.106 0.000 1.553 128 D HN 0.731 nan 8.370 nan 0.000 0.515 129 Y N -1.017 119.439 120.300 0.260 0.000 2.609 129 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 129 Y C -1.171 174.818 175.900 0.149 0.000 1.058 129 Y CA -1.279 56.960 58.100 0.233 0.000 1.055 129 Y CB 1.183 39.886 38.460 0.406 0.000 1.292 129 Y HN 0.106 nan 8.280 nan 0.000 0.476 130 V N 1.098 121.226 119.914 0.356 0.000 2.623 130 V HA 0.664 4.784 4.120 0.000 0.000 0.304 130 V C -1.740 174.431 176.094 0.128 0.000 1.054 130 V CA -0.982 61.450 62.300 0.221 0.000 0.882 130 V CB 1.434 33.294 31.823 0.062 0.000 1.002 130 V HN 0.918 nan 8.190 nan 0.000 0.424 131 L N 4.812 126.111 121.223 0.127 0.000 2.313 131 L HA 0.612 4.952 4.340 0.000 0.000 0.283 131 L C -0.391 176.408 176.870 -0.119 0.000 1.013 131 L CA -0.529 54.259 54.840 -0.087 0.000 0.816 131 L CB 1.932 43.941 42.059 -0.082 0.000 1.236 131 L HN 0.709 nan 8.230 nan 0.000 0.419 132 N N 3.369 121.936 118.700 -0.222 0.000 2.439 132 N HA 0.294 5.034 4.740 0.000 0.000 0.249 132 N C -0.735 174.577 175.510 -0.330 0.000 1.003 132 N CA -0.053 52.850 53.050 -0.245 0.000 0.942 132 N CB 2.558 40.919 38.487 -0.209 0.000 1.115 132 N HN 0.323 nan 8.380 nan 0.000 0.505 133 V N 1.501 121.127 119.914 -0.481 0.000 2.604 133 V HA 0.582 4.702 4.120 0.000 0.000 0.305 133 V C -0.705 175.031 176.094 -0.596 0.000 1.043 133 V CA -0.706 61.265 62.300 -0.549 0.000 0.888 133 V CB 1.672 33.118 31.823 -0.628 0.000 0.995 133 V HN 0.727 nan 8.190 nan 0.000 0.429 134 C N 6.870 125.962 119.300 -0.347 0.000 2.344 134 C HA 0.788 5.248 4.460 0.000 0.000 0.326 134 C C -0.550 174.368 174.990 -0.120 0.000 1.201 134 C CA -0.224 58.652 59.018 -0.236 0.000 1.410 134 C CB 0.162 27.805 27.740 -0.161 0.000 2.070 134 C HN 0.914 nan 8.230 nan 0.000 0.445 135 V N 7.582 127.465 119.914 -0.052 0.000 2.328 135 V HA 0.386 4.506 4.120 0.000 0.000 0.278 135 V C 0.392 176.608 176.094 0.204 0.000 1.021 135 V CA -0.437 61.924 62.300 0.102 0.000 0.838 135 V CB 1.080 33.011 31.823 0.180 0.000 0.999 135 V HN 0.804 nan 8.190 nan 0.000 0.447 136 K N 2.939 123.417 120.400 0.132 0.000 2.168 136 K HA 0.310 4.630 4.320 0.000 0.000 0.258 136 K C 1.007 177.585 176.600 -0.037 0.000 1.010 136 K CA -0.494 55.827 56.287 0.058 0.000 0.929 136 K CB 0.768 33.272 32.500 0.007 0.000 0.998 136 K HN 0.496 nan 8.250 nan 0.000 0.479 137 K N 1.210 121.438 120.400 -0.287 0.000 2.574 137 K HA -0.118 4.202 4.320 0.000 0.000 0.193 137 K C 0.722 177.026 176.600 -0.495 0.000 1.035 137 K CA 1.091 56.879 56.287 -0.832 0.000 0.982 137 K CB 0.160 32.307 32.500 -0.589 0.000 0.795 137 K HN 0.537 nan 8.250 nan 0.000 0.491 138 D N -1.649 118.633 120.400 -0.196 0.000 2.469 138 D HA 0.025 4.665 4.640 0.000 0.000 0.215 138 D C 0.898 177.193 176.300 -0.008 0.000 1.154 138 D CA 0.567 54.515 54.000 -0.088 0.000 0.832 138 D CB 0.648 41.413 40.800 -0.059 0.000 1.008 138 D HN 0.158 nan 8.370 nan 0.000 0.506 139 G N 0.283 109.111 108.800 0.047 0.000 2.159 139 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 139 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 139 G C 0.146 175.093 174.900 0.079 0.000 0.986 139 G CA 0.134 45.293 45.100 0.098 0.000 0.651 139 G HN 0.378 nan 8.290 nan 0.000 0.523 140 S N 0.261 115.997 115.700 0.059 0.000 2.610 140 S HA 0.766 5.236 4.470 0.000 0.000 0.273 140 S C 0.391 175.025 174.600 0.057 0.000 1.274 140 S CA 0.184 58.413 58.200 0.047 0.000 1.023 140 S CB 1.496 64.711 63.200 0.024 0.000 0.962 140 S HN 1.171 nan 8.310 nan 0.000 0.523 141 I N -0.700 119.895 120.570 0.042 0.000 2.730 141 I HA 0.664 4.834 4.170 0.000 0.000 0.298 141 I C -1.570 174.541 176.117 -0.009 0.000 1.089 141 I CA -0.745 60.568 61.300 0.022 0.000 1.041 141 I CB 2.349 40.374 38.000 0.043 0.000 1.235 141 I HN 0.349 nan 8.210 nan 0.000 0.423 142 D N 5.324 125.692 120.400 -0.052 0.000 2.505 142 D HA 0.488 5.128 4.640 0.000 0.000 0.250 142 D C -1.213 175.007 176.300 -0.133 0.000 1.164 142 D CA -0.152 53.803 54.000 -0.075 0.000 0.870 142 D CB 2.255 43.008 40.800 -0.078 0.000 1.160 142 D HN 0.442 nan 8.370 nan 0.000 0.549 143 V N 3.631 123.464 119.914 -0.136 0.000 2.630 143 V HA 0.493 4.613 4.120 0.000 0.000 0.305 143 V C -0.176 175.704 176.094 -0.357 0.000 1.046 143 V CA -0.684 61.479 62.300 -0.228 0.000 0.934 143 V CB 1.931 33.657 31.823 -0.161 0.000 1.003 143 V HN 0.449 nan 8.190 nan 0.000 0.451 144 Q N 1.984 121.498 119.800 -0.476 0.000 2.295 144 Q HA 0.621 4.961 4.340 0.000 0.000 0.259 144 Q C -0.203 175.349 176.000 -0.746 0.000 0.966 144 Q CA -0.331 55.100 55.803 -0.620 0.000 0.763 144 Q CB 2.344 30.853 28.738 -0.382 0.000 1.283 144 Q HN 0.961 nan 8.270 nan 0.000 0.445 145 G N 1.786 109.799 108.800 -1.312 0.000 2.473 145 G HA2 0.687 4.647 3.960 0.000 0.000 0.321 145 G HA3 0.687 4.647 3.960 0.000 0.000 0.321 145 G C -1.015 173.568 174.900 -0.529 0.000 1.200 145 G CA -0.308 44.221 45.100 -0.953 0.000 0.963 145 G HN 0.440 nan 8.290 nan 0.000 0.483 146 E N -0.938 119.143 120.200 -0.199 0.000 2.312 146 E HA 0.605 4.955 4.350 0.000 0.000 0.267 146 E C -1.090 175.528 176.600 0.029 0.000 0.894 146 E CA -0.762 55.564 56.400 -0.124 0.000 0.773 146 E CB 2.347 31.982 29.700 -0.108 0.000 1.241 146 E HN 0.826 nan 8.360 nan 0.000 0.432 147 H N -1.397 117.634 119.070 -0.065 0.000 3.014 147 H HA 0.377 4.933 4.556 0.000 0.000 0.337 147 H C -1.371 173.852 175.328 -0.176 0.000 1.320 147 H CA -1.099 54.832 56.048 -0.195 0.000 1.128 147 H CB 0.612 29.963 29.762 -0.686 0.000 1.862 147 H HN 0.149 nan 8.280 nan 0.000 0.536 148 D N 0.263 120.693 120.400 0.051 0.000 2.362 148 D HA 0.157 4.797 4.640 0.000 0.000 0.242 148 D C 1.452 177.892 176.300 0.234 0.000 1.132 148 D CA 0.726 54.833 54.000 0.178 0.000 0.907 148 D CB 1.237 42.216 40.800 0.299 0.000 1.195 148 D HN 0.889 nan 8.370 nan 0.000 0.429 149 G N 0.798 109.806 108.800 0.347 0.000 2.586 149 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 149 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 149 G C 0.218 175.479 174.900 0.601 0.000 1.128 149 G CA 0.432 45.784 45.100 0.420 0.000 0.774 149 G HN 0.394 nan 8.290 nan 0.000 0.543 150 F N -0.321 119.853 119.950 0.373 0.000 2.601 150 F HA 0.567 5.094 4.527 0.000 0.000 0.309 150 F C -2.492 173.416 175.800 0.179 0.000 1.089 150 F CA -2.257 55.837 58.000 0.157 0.000 0.940 150 F CB 2.531 41.476 39.000 -0.090 0.000 1.273 150 F HN -0.150 nan 8.300 nan 0.000 0.450 151 P HA 0.225 nan 4.420 nan 0.000 0.258 151 P C -0.788 176.259 177.300 -0.420 0.000 1.251 151 P CA 0.245 62.502 63.100 -1.405 0.000 0.694 151 P CB 0.440 31.335 31.700 -1.341 0.000 1.439 152 C N -0.797 118.079 119.300 -0.707 0.000 2.391 152 C HA 0.643 5.103 4.460 0.000 0.000 0.339 152 C C -0.355 174.227 174.990 -0.681 0.000 1.205 152 C CA -0.130 58.549 59.018 -0.565 0.000 1.937 152 C CB -0.620 26.327 27.740 -1.322 0.000 2.341 152 C HN 0.213 nan 8.230 nan 0.000 0.516 153 F N 1.574 121.438 119.950 -0.143 0.000 2.540 153 F HA 0.508 5.035 4.527 0.000 0.000 0.317 153 F C 0.177 175.876 175.800 -0.168 0.000 1.104 153 F CA -0.467 57.397 58.000 -0.226 0.000 0.913 153 F CB 1.351 40.186 39.000 -0.276 0.000 1.170 153 F HN 0.626 nan 8.300 nan 0.000 0.450 154 E N 2.168 122.199 120.200 -0.282 0.000 2.293 154 E HA 0.692 5.042 4.350 0.000 0.000 0.270 154 E C -1.973 174.122 176.600 -0.842 0.000 0.879 154 E CA -0.859 55.345 56.400 -0.328 0.000 0.756 154 E CB 2.588 32.380 29.700 0.152 0.000 1.208 154 E HN 0.374 nan 8.360 nan 0.000 0.428 155 F N 1.493 121.203 119.950 -0.401 0.000 2.557 155 F HA 0.443 4.971 4.527 0.000 0.000 0.316 155 F C -1.082 174.454 175.800 -0.440 0.000 1.141 155 F CA -0.655 57.206 58.000 -0.232 0.000 0.922 155 F CB 1.438 40.417 39.000 -0.035 0.000 1.194 155 F HN 0.438 nan 8.300 nan 0.000 0.443 156 Y N 0.900 121.351 120.300 0.251 0.000 2.570 156 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 156 Y C -0.366 175.709 175.900 0.292 0.000 1.014 156 Y CA -1.440 56.805 58.100 0.241 0.000 1.063 156 Y CB 2.127 40.696 38.460 0.182 0.000 1.272 156 Y HN 0.482 nan 8.280 nan 0.000 0.477 157 K N 0.876 121.531 120.400 0.424 0.000 2.208 157 K HA 0.643 4.963 4.320 0.000 0.000 0.247 157 K C -1.419 175.308 176.600 0.211 0.000 0.953 157 K CA -0.948 55.515 56.287 0.293 0.000 0.837 157 K CB 2.346 34.963 32.500 0.195 0.000 1.131 157 K HN 0.736 nan 8.250 nan 0.000 0.431 158 Q N 2.685 122.513 119.800 0.048 0.000 2.350 158 Q HA 0.244 4.584 4.340 0.000 0.000 0.255 158 Q C -1.961 173.960 176.000 -0.131 0.000 0.951 158 Q CA -0.782 54.920 55.803 -0.169 0.000 0.751 158 Q CB 2.261 30.674 28.738 -0.542 0.000 1.296 158 Q HN 0.583 nan 8.270 nan 0.000 0.453 159 V N 5.094 124.953 119.914 -0.091 0.000 2.406 159 V HA 0.212 4.332 4.120 0.000 0.000 0.272 159 V C -0.416 175.586 176.094 -0.153 0.000 1.043 159 V CA 0.398 62.648 62.300 -0.083 0.000 0.915 159 V CB 1.166 32.984 31.823 -0.007 0.000 0.988 159 V HN 0.977 nan 8.190 nan 0.000 0.466 160 D N 6.493 126.727 120.400 -0.276 0.000 2.697 160 D HA -0.250 4.391 4.640 0.000 0.000 0.238 160 D C 0.318 176.409 176.300 -0.347 0.000 1.152 160 D CA 1.244 55.000 54.000 -0.407 0.000 0.666 160 D CB -0.763 39.949 40.800 -0.148 0.000 1.037 160 D HN 0.813 nan 8.370 nan 0.000 0.423 161 F N -3.302 116.608 119.950 -0.067 0.000 3.069 161 F HA -0.256 4.271 4.527 0.000 0.000 0.285 161 F C 1.673 177.412 175.800 -0.102 0.000 0.827 161 F CA 0.941 58.884 58.000 -0.095 0.000 1.108 161 F CB -1.805 37.158 39.000 -0.062 0.000 1.252 161 F HN 0.267 nan 8.300 nan 0.000 0.483 162 G N -0.510 108.276 108.800 -0.023 0.000 2.508 162 G HA2 0.571 4.531 3.960 0.000 0.000 0.278 162 G HA3 0.571 4.531 3.960 0.000 0.000 0.278 162 G C -2.227 172.635 174.900 -0.065 0.000 1.389 162 G CA -1.064 44.025 45.100 -0.019 0.000 1.050 162 G HN 0.062 nan 8.290 nan 0.000 0.522 163 P HA 0.193 nan 4.420 nan 0.000 0.270 163 P C -0.626 176.655 177.300 -0.031 0.000 1.223 163 P CA -0.187 62.922 63.100 0.014 0.000 0.785 163 P CB 0.369 32.109 31.700 0.066 0.000 0.923 164 F N 0.844 120.791 119.950 -0.005 0.000 2.418 164 F HA 0.209 4.736 4.527 0.000 0.000 0.341 164 F C 1.215 177.046 175.800 0.050 0.000 1.120 164 F CA 0.673 58.660 58.000 -0.022 0.000 1.232 164 F CB 0.518 39.400 39.000 -0.196 0.000 1.175 164 F HN 0.241 nan 8.300 nan 0.000 0.569 165 E N 2.077 122.494 120.200 0.362 0.000 2.246 165 E HA 0.163 4.513 4.350 0.000 0.000 0.266 165 E C -0.904 175.907 176.600 0.352 0.000 0.880 165 E CA -1.052 55.516 56.400 0.279 0.000 0.762 165 E CB 1.735 31.543 29.700 0.178 0.000 1.180 165 E HN 0.367 nan 8.360 nan 0.000 0.416 166 K N 3.563 124.140 120.400 0.294 0.000 2.447 166 K HA 0.061 4.381 4.320 0.000 0.000 0.281 166 K C 0.443 177.090 176.600 0.078 0.000 1.031 166 K CA 0.222 56.605 56.287 0.161 0.000 1.019 166 K CB 0.477 33.013 32.500 0.061 0.000 0.918 166 K HN 0.550 nan 8.250 nan 0.000 0.476 167 I N 3.926 124.516 120.570 0.034 0.000 2.499 167 I HA -0.021 4.149 4.170 0.000 0.000 0.243 167 I C 0.068 176.250 176.117 0.108 0.000 1.085 167 I CA 0.370 61.737 61.300 0.111 0.000 1.422 167 I CB 0.182 38.293 38.000 0.186 0.000 1.165 167 I HN 0.576 nan 8.210 nan 0.000 0.440 168 Y N 0.483 120.697 120.300 -0.144 0.000 2.521 168 Y HA 0.365 4.916 4.550 0.000 0.000 0.328 168 Y C -0.967 174.783 175.900 -0.249 0.000 1.151 168 Y CA -1.109 56.823 58.100 -0.279 0.000 1.054 168 Y CB 1.389 39.417 38.460 -0.719 0.000 1.338 168 Y HN 0.005 nan 8.280 nan 0.000 0.453 169 T N 1.670 115.620 114.554 -1.006 0.000 2.893 169 T HA 0.467 4.817 4.350 0.000 0.000 0.293 169 T C -1.804 172.344 174.700 -0.921 0.000 1.027 169 T CA -0.656 60.981 62.100 -0.772 0.000 0.988 169 T CB 1.588 69.917 68.868 -0.898 0.000 1.043 169 T HN 0.842 nan 8.240 nan 0.000 0.461 170 H N 1.123 119.959 119.070 -0.391 0.000 2.589 170 H HA 0.572 5.128 4.556 0.000 0.000 0.335 170 H C -1.501 173.872 175.328 0.074 0.000 1.019 170 H CA -0.498 55.440 56.048 -0.183 0.000 1.213 170 H CB 1.456 31.189 29.762 -0.049 0.000 1.472 170 H HN 0.661 nan 8.280 nan 0.000 0.508 171 D N 5.248 125.360 120.400 -0.481 0.000 2.460 171 D HA 0.000 4.640 4.640 0.000 0.000 0.232 171 D C 0.755 176.730 176.300 -0.542 0.000 1.079 171 D CA -0.750 53.076 54.000 -0.289 0.000 0.864 171 D CB 0.084 40.831 40.800 -0.088 0.000 1.048 171 D HN 0.577 nan 8.370 nan 0.000 0.523 172 F N 4.490 124.178 119.950 -0.437 0.000 2.269 172 F HA -0.085 4.442 4.527 0.000 0.000 0.301 172 F C 1.907 177.676 175.800 -0.053 0.000 1.082 172 F CA 0.754 58.634 58.000 -0.201 0.000 1.360 172 F CB -0.309 38.702 39.000 0.019 0.000 1.041 172 F HN 0.235 nan 8.300 nan 0.000 0.512 173 R N 0.327 120.242 120.500 -0.974 0.000 2.153 173 R HA -0.029 4.311 4.340 0.000 0.000 0.218 173 R C 1.439 177.593 176.300 -0.242 0.000 1.072 173 R CA 1.123 56.893 56.100 -0.550 0.000 0.990 173 R CB -0.804 29.119 30.300 -0.628 0.000 0.889 173 R HN 0.255 nan 8.270 nan 0.000 0.452 174 E N 1.634 121.689 120.200 -0.241 0.000 2.072 174 E HA -0.094 4.256 4.350 0.000 0.000 0.191 174 E C 1.438 178.005 176.600 -0.054 0.000 0.985 174 E CA 2.014 58.335 56.400 -0.132 0.000 0.801 174 E CB -0.143 29.470 29.700 -0.145 0.000 0.750 174 E HN 0.535 nan 8.360 nan 0.000 0.452 175 T N -2.904 111.627 114.554 -0.038 0.000 3.223 175 T HA 0.340 4.690 4.350 0.000 0.000 0.259 175 T C 0.960 175.769 174.700 0.180 0.000 1.015 175 T CA 0.220 62.381 62.100 0.103 0.000 0.908 175 T CB -0.203 68.771 68.868 0.176 0.000 1.054 175 T HN 0.201 nan 8.240 nan 0.000 0.567 176 G N 1.347 110.221 108.800 0.123 0.000 2.386 176 G HA2 -0.167 3.794 3.960 0.000 0.000 0.295 176 G HA3 -0.167 3.794 3.960 0.000 0.000 0.295 176 G C -0.523 174.518 174.900 0.235 0.000 0.979 176 G CA 0.138 45.330 45.100 0.153 0.000 1.193 176 G HN 0.615 nan 8.290 nan 0.000 0.508 177 D N -1.004 119.600 120.400 0.339 0.000 2.493 177 D HA 0.815 5.455 4.640 0.000 0.000 0.239 177 D C 0.243 176.811 176.300 0.447 0.000 1.049 177 D CA -0.020 54.227 54.000 0.413 0.000 1.008 177 D CB 2.042 43.163 40.800 0.536 0.000 1.398 177 D HN 0.086 nan 8.370 nan 0.000 0.513 178 T N -0.211 114.512 114.554 0.282 0.000 2.901 178 T HA 0.484 4.834 4.350 0.000 0.000 0.293 178 T C 0.880 175.369 174.700 -0.352 0.000 1.084 178 T CA -0.305 61.821 62.100 0.043 0.000 1.008 178 T CB 1.778 70.656 68.868 0.017 0.000 1.170 178 T HN 0.294 nan 8.240 nan 0.000 0.509 179 A N 0.781 123.059 122.820 -0.902 0.000 2.131 179 A HA 0.108 4.428 4.320 0.000 0.000 0.220 179 A C 2.315 179.611 177.584 -0.480 0.000 1.158 179 A CA 1.897 53.172 52.037 -1.270 0.000 0.665 179 A CB -0.955 17.428 19.000 -1.030 0.000 0.795 179 A HN 0.920 nan 8.150 nan 0.000 0.460 180 A N -0.077 122.594 122.820 -0.249 0.000 1.972 180 A HA 0.141 4.461 4.320 0.000 0.000 0.219 180 A C 2.376 179.939 177.584 -0.034 0.000 1.169 180 A CA 1.762 53.739 52.037 -0.101 0.000 0.635 180 A CB -0.814 18.160 19.000 -0.044 0.000 0.810 180 A HN 1.109 nan 8.150 nan 0.000 0.446 181 A N -0.776 122.050 122.820 0.010 0.000 2.125 181 A HA 0.039 4.359 4.320 0.000 0.000 0.219 181 A C 1.865 179.529 177.584 0.133 0.000 1.156 181 A CA 1.322 53.433 52.037 0.123 0.000 0.671 181 A CB -0.427 18.728 19.000 0.258 0.000 0.794 181 A HN 0.379 nan 8.150 nan 0.000 0.459 182 L N -0.335 120.936 121.223 0.080 0.000 2.043 182 L HA -0.081 4.259 4.340 0.000 0.000 0.212 182 L C 1.889 178.801 176.870 0.069 0.000 1.075 182 L CA 1.339 56.238 54.840 0.098 0.000 0.752 182 L CB -1.659 40.418 42.059 0.029 0.000 0.891 182 L HN 0.381 nan 8.230 nan 0.000 0.432 183 G N -2.636 106.184 108.800 0.033 0.000 2.588 183 G HA2 0.442 4.402 3.960 0.000 0.000 0.278 183 G HA3 0.442 4.402 3.960 0.000 0.000 0.278 183 G C 0.525 175.445 174.900 0.033 0.000 1.307 183 G CA 0.141 45.257 45.100 0.027 0.000 1.016 183 G HN 0.701 nan 8.290 nan 0.000 0.503 184 G N -0.219 108.594 108.800 0.022 0.000 2.528 184 G HA2 -0.235 3.725 3.960 0.000 0.000 0.262 184 G HA3 -0.235 3.725 3.960 0.000 0.000 0.262 184 G C 0.131 175.041 174.900 0.017 0.000 1.200 184 G CA 0.278 45.387 45.100 0.016 0.000 0.951 184 G HN 0.913 nan 8.290 nan 0.000 0.566 188 Y N 1.243 121.337 120.300 -0.342 0.000 2.567 188 Y HA 0.736 5.287 4.550 0.000 0.000 0.333 188 Y C 0.331 175.973 175.900 -0.429 0.000 1.106 188 Y CA -0.712 57.138 58.100 -0.415 0.000 1.157 188 Y CB 2.056 40.118 38.460 -0.663 0.000 1.277 188 Y HN -0.017 nan 8.280 nan 0.000 0.490 189 S N 1.089 116.733 115.700 -0.094 0.000 2.596 189 S HA 0.860 5.330 4.470 0.000 0.000 0.270 189 S C -1.492 173.137 174.600 0.049 0.000 1.155 189 S CA -0.852 57.291 58.200 -0.096 0.000 0.827 189 S CB 2.094 65.207 63.200 -0.145 0.000 1.130 189 S HN 0.738 nan 8.310 nan 0.000 0.467 190 F N -1.569 118.209 119.950 -0.288 0.000 2.693 190 F HA 0.859 5.386 4.527 0.000 0.000 0.309 190 F C -1.001 174.658 175.800 -0.236 0.000 1.129 190 F CA -0.424 57.412 58.000 -0.273 0.000 0.948 190 F CB 1.201 39.878 39.000 -0.538 0.000 1.315 190 F HN 0.931 nan 8.300 nan 0.000 0.447 191 T N 0.163 114.640 114.554 -0.128 0.000 2.900 191 T HA 0.764 5.115 4.350 0.000 0.000 0.295 191 T C -1.460 173.257 174.700 0.027 0.000 1.044 191 T CA -0.786 61.202 62.100 -0.187 0.000 0.995 191 T CB 2.271 71.055 68.868 -0.140 0.000 1.072 191 T HN 0.870 nan 8.240 nan 0.000 0.473 192 K N 1.665 122.068 120.400 0.006 0.000 2.543 192 K HA 0.357 4.677 4.320 0.000 0.000 0.255 192 K C -1.130 175.487 176.600 0.027 0.000 0.934 192 K CA -0.599 55.735 56.287 0.080 0.000 0.810 192 K CB 2.468 35.083 32.500 0.191 0.000 1.315 192 K HN 0.966 nan 8.250 nan 0.000 0.433 193 R N 2.946 123.465 120.500 0.031 0.000 2.562 193 R HA 0.692 5.032 4.340 0.000 0.000 0.298 193 R C -0.783 175.540 176.300 0.038 0.000 0.961 193 R CA -0.997 55.115 56.100 0.020 0.000 0.881 193 R CB 1.462 31.765 30.300 0.004 0.000 1.159 193 R HN 0.372 nan 8.270 nan 0.000 0.450 194 L N 0.000 121.248 121.223 0.042 0.000 2.949 194 L HA 0.000 4.340 4.340 0.000 0.000 0.249 194 L CA 0.000 54.873 54.840 0.054 0.000 0.813 194 L CB 0.000 42.104 42.059 0.076 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502