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 2byp_1_C DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.308 176.300 0.013 0.000 2.045 -2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 -2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 -1 K N -0.219 120.183 120.400 0.004 0.000 2.638 -1 K HA 0.180 4.500 4.320 0.000 0.000 0.207 -1 K C 1.429 178.048 176.600 0.033 0.000 1.429 -1 K CA -0.319 55.977 56.287 0.015 0.000 0.957 -1 K CB 0.686 33.185 32.500 -0.002 0.000 1.733 -1 K HN -0.095 nan 8.250 nan 0.000 0.474 0 L N 1.703 122.945 121.223 0.031 0.000 2.201 0 L HA -0.058 4.282 4.340 0.000 0.000 0.212 0 L C 1.874 178.838 176.870 0.156 0.000 1.105 0 L CA 1.981 56.860 54.840 0.066 0.000 0.775 0 L CB -0.469 41.622 42.059 0.053 0.000 0.913 0 L HN 0.231 nan 8.230 nan 0.000 0.440 1 H N -0.958 118.106 119.070 -0.010 0.000 2.363 1 H HA -0.019 4.538 4.556 0.000 0.000 0.301 1 H C 2.522 177.844 175.328 -0.010 0.000 1.074 1 H CA 1.316 57.357 56.048 -0.012 0.000 1.354 1 H CB -0.463 29.293 29.762 -0.010 0.000 1.397 1 H HN 0.540 nan 8.280 nan 0.000 0.516 2 S N -0.059 115.715 115.700 0.123 0.000 2.368 2 S HA -0.222 4.248 4.470 0.000 0.000 0.225 2 S C 2.113 176.730 174.600 0.028 0.000 1.030 2 S CA 1.381 59.618 58.200 0.062 0.000 0.999 2 S CB -0.283 62.948 63.200 0.053 0.000 0.844 2 S HN 0.458 nan 8.310 nan 0.000 0.459 3 Q N 1.151 120.968 119.800 0.030 0.000 2.084 3 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 3 Q C 2.378 178.368 176.000 -0.017 0.000 0.978 3 Q CA 1.365 57.170 55.803 0.004 0.000 0.844 3 Q CB -0.523 28.222 28.738 0.012 0.000 0.898 3 Q HN 0.746 nan 8.270 nan 0.000 0.426 4 A N 0.990 123.809 122.820 -0.001 0.000 1.902 4 A HA -0.216 4.104 4.320 0.000 0.000 0.217 4 A C 1.760 179.308 177.584 -0.060 0.000 1.181 4 A CA 1.602 53.616 52.037 -0.037 0.000 0.623 4 A CB -0.633 18.334 19.000 -0.055 0.000 0.818 4 A HN 0.403 nan 8.150 nan 0.000 0.443 5 N N -0.163 118.510 118.700 -0.045 0.000 2.104 5 N HA -0.150 4.590 4.740 0.000 0.000 0.190 5 N C 1.581 177.060 175.510 -0.052 0.000 1.024 5 N CA 1.548 54.587 53.050 -0.020 0.000 0.853 5 N CB -0.566 37.928 38.487 0.013 0.000 1.008 5 N HN 0.422 nan 8.380 nan 0.000 0.424 6 L N 0.979 122.138 121.223 -0.107 0.000 2.056 6 L HA 0.045 4.385 4.340 0.000 0.000 0.207 6 L C 2.136 178.826 176.870 -0.299 0.000 1.078 6 L CA 1.360 56.062 54.840 -0.231 0.000 0.749 6 L CB -0.582 41.378 42.059 -0.165 0.000 0.901 6 L HN 0.104 nan 8.230 nan 0.000 0.433 7 M N -0.974 118.514 119.600 -0.186 0.000 2.108 7 M HA -0.245 4.235 4.480 0.000 0.000 0.261 7 M C 2.466 178.653 176.300 -0.189 0.000 1.066 7 M CA 1.924 57.119 55.300 -0.174 0.000 1.107 7 M CB -0.418 32.123 32.600 -0.098 0.000 1.356 7 M HN 0.267 nan 8.290 nan 0.000 0.406 8 R N 0.622 121.041 120.500 -0.136 0.000 2.075 8 R HA -0.172 4.168 4.340 0.000 0.000 0.232 8 R C 2.148 178.377 176.300 -0.118 0.000 1.126 8 R CA 1.264 57.320 56.100 -0.074 0.000 0.963 8 R CB -0.328 29.973 30.300 0.001 0.000 0.858 8 R HN 0.252 nan 8.270 nan 0.000 0.435 9 L N 1.562 122.610 121.223 -0.291 0.000 1.989 9 L HA -0.181 4.159 4.340 0.000 0.000 0.211 9 L C 1.776 178.124 176.870 -0.869 0.000 1.071 9 L CA 1.966 56.292 54.840 -0.856 0.000 0.749 9 L CB -0.439 40.872 42.059 -1.247 0.000 0.890 9 L HN 0.095 nan 8.230 nan 0.000 0.431 10 K N -1.012 118.857 120.400 -0.885 0.000 2.057 10 K HA -0.158 4.162 4.320 0.000 0.000 0.207 10 K C 2.340 178.529 176.600 -0.687 0.000 1.049 10 K CA 1.474 57.133 56.287 -1.046 0.000 0.931 10 K CB -0.431 31.600 32.500 -0.781 0.000 0.714 10 K HN 0.404 nan 8.250 nan 0.000 0.440 11 S N 1.316 116.805 115.700 -0.353 0.000 2.359 11 S HA -0.196 4.275 4.470 0.000 0.000 0.224 11 S C 1.459 175.971 174.600 -0.146 0.000 1.035 11 S CA 1.809 59.912 58.200 -0.162 0.000 1.018 11 S CB -0.317 62.824 63.200 -0.099 0.000 0.876 11 S HN 0.197 nan 8.310 nan 0.000 0.448 12 D N 0.976 121.269 120.400 -0.178 0.000 2.149 12 D HA -0.050 4.590 4.640 0.000 0.000 0.198 12 D C 1.894 178.120 176.300 -0.123 0.000 0.990 12 D CA 0.959 54.899 54.000 -0.101 0.000 0.839 12 D CB -0.320 40.471 40.800 -0.015 0.000 0.948 12 D HN 0.397 nan 8.370 nan 0.000 0.460 13 L N -1.064 119.976 121.223 -0.304 0.000 2.131 13 L HA 0.004 4.344 4.340 0.000 0.000 0.206 13 L C 2.174 179.078 176.870 0.056 0.000 1.087 13 L CA 0.706 55.418 54.840 -0.214 0.000 0.767 13 L CB -0.220 41.567 42.059 -0.453 0.000 0.917 13 L HN 0.034 nan 8.230 nan 0.000 0.441 14 F N -1.445 118.494 119.950 -0.018 0.000 2.317 14 F HA 0.017 4.544 4.527 -0.000 0.000 0.290 14 F C 2.383 178.193 175.800 0.017 0.000 1.075 14 F CA 0.085 58.093 58.000 0.013 0.000 1.380 14 F CB 0.038 39.035 39.000 -0.005 0.000 1.093 14 F HN 0.051 nan 8.300 nan 0.000 0.524 15 N N 0.668 119.469 118.700 0.168 0.000 2.436 15 N HA -0.040 4.700 4.740 0.000 0.000 0.178 15 N C 1.667 177.220 175.510 0.071 0.000 1.026 15 N CA 0.359 53.471 53.050 0.104 0.000 0.880 15 N CB -0.010 38.517 38.487 0.066 0.000 1.061 15 N HN 0.168 nan 8.380 nan 0.000 0.434 16 R N 0.451 120.981 120.500 0.050 0.000 2.328 16 R HA 0.169 4.509 4.340 0.000 0.000 0.200 16 R C -0.573 175.762 176.300 0.059 0.000 0.983 16 R CA 0.250 56.376 56.100 0.043 0.000 1.062 16 R CB 0.078 30.395 30.300 0.028 0.000 0.956 16 R HN -0.129 nan 8.270 nan 0.000 0.479 17 S N 1.647 117.396 115.700 0.082 0.000 2.557 17 S HA 0.453 4.923 4.470 0.000 0.000 0.291 17 S C -2.590 172.073 174.600 0.104 0.000 1.116 17 S CA -1.299 56.958 58.200 0.095 0.000 0.992 17 S CB 2.155 65.424 63.200 0.115 0.000 1.028 17 S HN 0.159 nan 8.310 nan 0.000 0.484 18 P HA 0.230 nan 4.420 nan 0.000 0.274 18 P C -0.446 176.921 177.300 0.112 0.000 1.237 18 P CA -0.566 62.586 63.100 0.086 0.000 0.793 18 P CB 0.401 32.141 31.700 0.066 0.000 0.977 19 M N 1.447 121.110 119.600 0.105 0.000 2.238 19 M HA 0.010 4.490 4.480 0.000 0.000 0.350 19 M C -0.064 176.325 176.300 0.148 0.000 1.321 19 M CA -0.116 55.265 55.300 0.135 0.000 1.097 19 M CB -0.287 32.380 32.600 0.111 0.000 1.713 19 M HN 0.412 nan 8.290 nan 0.000 0.455 20 Y N 8.152 128.492 120.300 0.067 0.000 2.677 20 Y HA 0.118 4.668 4.550 -0.000 0.000 0.335 20 Y C -1.408 174.480 175.900 -0.019 0.000 1.162 20 Y CA -1.470 56.630 58.100 -0.000 0.000 1.483 20 Y CB 0.296 38.744 38.460 -0.020 0.000 1.209 20 Y HN 0.452 nan 8.280 nan 0.000 0.528 21 P HA 0.209 nan 4.420 nan 0.000 0.255 21 P C 0.303 177.278 177.300 -0.541 0.000 1.301 21 P CA 1.025 63.925 63.100 -0.334 0.000 0.817 21 P CB -0.132 31.448 31.700 -0.200 0.000 1.259 22 G N 1.407 109.353 108.800 -1.424 0.000 2.756 22 G HA2 -0.114 3.846 3.960 0.000 0.000 0.678 22 G HA3 -0.114 3.846 3.960 0.000 0.000 0.678 22 G C -3.110 171.163 174.900 -1.045 0.000 1.349 22 G CA -0.759 43.517 45.100 -1.374 0.000 0.847 22 G HN 0.120 nan 8.290 nan 0.000 0.548 23 P HA 0.508 nan 4.420 nan 0.000 0.274 23 P C 0.239 177.395 177.300 -0.240 0.000 1.246 23 P CA 0.655 63.487 63.100 -0.447 0.000 0.795 23 P CB 1.428 32.831 31.700 -0.495 0.000 1.006 24 T N -3.101 111.381 114.554 -0.121 0.000 2.812 24 T HA 0.354 4.704 4.350 0.000 0.000 0.294 24 T C 1.039 175.737 174.700 -0.004 0.000 1.159 24 T CA -0.842 61.247 62.100 -0.018 0.000 1.008 24 T CB 1.393 70.250 68.868 -0.017 0.000 1.289 24 T HN 0.191 nan 8.240 nan 0.000 0.514 25 K N 0.103 120.520 120.400 0.028 0.000 2.103 25 K HA -0.115 4.205 4.320 0.000 0.000 0.207 25 K C 1.360 177.935 176.600 -0.042 0.000 1.048 25 K CA 1.907 58.198 56.287 0.008 0.000 0.930 25 K CB -0.196 32.317 32.500 0.022 0.000 0.716 25 K HN 0.544 nan 8.250 nan 0.000 0.444 26 D N 0.453 120.834 120.400 -0.031 0.000 2.224 26 D HA -0.098 4.542 4.640 0.000 0.000 0.205 26 D C 0.173 176.452 176.300 -0.035 0.000 0.965 26 D CA 1.111 55.089 54.000 -0.037 0.000 0.852 26 D CB 0.051 40.836 40.800 -0.024 0.000 0.947 26 D HN 0.165 nan 8.370 nan 0.000 0.494 27 D N 0.022 120.402 120.400 -0.034 0.000 2.735 27 D HA 0.146 4.786 4.640 0.000 0.000 0.291 27 D C -2.659 173.616 176.300 -0.041 0.000 1.205 27 D CA -1.783 52.201 54.000 -0.027 0.000 0.777 27 D CB 1.260 42.053 40.800 -0.013 0.000 1.234 27 D HN -0.095 nan 8.370 nan 0.000 0.520 28 P HA 0.344 nan 4.420 nan 0.000 0.276 28 P C -0.968 176.311 177.300 -0.035 0.000 1.261 28 P CA -0.806 62.270 63.100 -0.041 0.000 0.800 28 P CB 1.576 33.266 31.700 -0.017 0.000 1.066 29 L N 0.392 121.593 121.223 -0.037 0.000 2.436 29 L HA 0.441 4.781 4.340 0.000 0.000 0.268 29 L C -0.656 176.235 176.870 0.034 0.000 0.974 29 L CA -0.138 54.696 54.840 -0.011 0.000 0.826 29 L CB 1.869 43.883 42.059 -0.075 0.000 1.291 29 L HN 0.258 nan 8.230 nan 0.000 0.406 30 T N 3.879 118.475 114.554 0.070 0.000 2.806 30 T HA 0.610 4.960 4.350 0.000 0.000 0.290 30 T C -0.551 174.242 174.700 0.155 0.000 0.966 30 T CA -0.283 61.871 62.100 0.090 0.000 1.060 30 T CB 1.155 70.067 68.868 0.072 0.000 0.927 30 T HN 0.360 nan 8.240 nan 0.000 0.485 31 V N 3.956 123.957 119.914 0.145 0.000 2.409 31 V HA 0.401 4.521 4.120 0.000 0.000 0.291 31 V C 0.205 176.380 176.094 0.135 0.000 1.020 31 V CA -0.767 61.650 62.300 0.195 0.000 0.848 31 V CB 1.966 33.886 31.823 0.161 0.000 0.990 31 V HN 0.970 nan 8.190 nan 0.000 0.430 32 T N 6.843 121.478 114.554 0.135 0.000 2.767 32 T HA 0.662 5.012 4.350 0.000 0.000 0.284 32 T C -0.338 174.375 174.700 0.021 0.000 0.973 32 T CA -0.273 61.865 62.100 0.063 0.000 0.996 32 T CB 0.822 69.715 68.868 0.042 0.000 0.927 32 T HN 0.326 nan 8.240 nan 0.000 0.456 33 L N 2.368 123.566 121.223 -0.042 0.000 2.334 33 L HA 0.844 5.184 4.340 0.000 0.000 0.276 33 L C 0.525 177.253 176.870 -0.236 0.000 1.014 33 L CA -0.858 53.874 54.840 -0.181 0.000 0.815 33 L CB 1.968 43.892 42.059 -0.225 0.000 1.268 33 L HN 0.794 nan 8.230 nan 0.000 0.428 34 G N 1.539 110.104 108.800 -0.392 0.000 2.731 34 G HA2 0.644 4.604 3.960 0.000 0.000 0.298 34 G HA3 0.644 4.604 3.960 0.000 0.000 0.298 34 G C -1.610 172.951 174.900 -0.565 0.000 1.424 34 G CA -0.339 44.562 45.100 -0.332 0.000 1.029 34 G HN 0.219 nan 8.290 nan 0.000 0.518 35 F N 0.873 120.742 119.950 -0.135 0.000 2.420 35 F HA 0.503 5.030 4.527 0.000 0.000 0.342 35 F C 0.775 176.541 175.800 -0.056 0.000 1.113 35 F CA -0.498 57.417 58.000 -0.142 0.000 1.059 35 F CB 2.593 41.421 39.000 -0.288 0.000 1.128 35 F HN 0.194 nan 8.300 nan 0.000 0.475 36 T N 5.121 119.759 114.554 0.140 0.000 2.801 36 T HA 0.318 4.668 4.350 0.000 0.000 0.306 36 T C -0.646 174.118 174.700 0.106 0.000 1.020 36 T CA -0.402 61.740 62.100 0.070 0.000 0.948 36 T CB 0.407 69.262 68.868 -0.022 0.000 0.962 36 T HN 0.313 nan 8.240 nan 0.000 0.465 37 L N 4.161 125.465 121.223 0.136 0.000 2.315 37 L HA 0.321 4.661 4.340 0.000 0.000 0.283 37 L C 1.140 178.143 176.870 0.222 0.000 1.089 37 L CA 0.483 55.447 54.840 0.207 0.000 0.833 37 L CB 0.690 42.858 42.059 0.183 0.000 1.170 37 L HN 0.614 nan 8.230 nan 0.000 0.442 38 Q N 1.919 121.784 119.800 0.108 0.000 2.304 38 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 38 Q C -0.429 175.435 176.000 -0.227 0.000 0.936 38 Q CA 0.551 56.313 55.803 -0.068 0.000 0.878 38 Q CB 0.698 29.339 28.738 -0.161 0.000 0.983 38 Q HN 0.737 nan 8.270 nan 0.000 0.516 39 D N -1.256 119.107 120.400 -0.061 0.000 2.706 39 D HA 0.256 4.896 4.640 0.000 0.000 0.227 39 D C -1.641 174.744 176.300 0.141 0.000 1.233 39 D CA -0.411 53.516 54.000 -0.123 0.000 0.768 39 D CB 1.430 42.158 40.800 -0.120 0.000 1.490 39 D HN -0.065 nan 8.370 nan 0.000 0.458 40 I N 3.768 124.477 120.570 0.231 0.000 2.291 40 I HA 0.139 4.309 4.170 0.000 0.000 0.290 40 I C 1.695 177.925 176.117 0.188 0.000 1.050 40 I CA -0.552 60.815 61.300 0.110 0.000 1.245 40 I CB 1.246 39.179 38.000 -0.112 0.000 1.405 40 I HN 0.342 nan 8.210 nan 0.000 0.478 41 V N 2.448 122.434 119.914 0.121 0.000 2.599 41 V HA 0.177 4.297 4.120 0.000 0.000 0.245 41 V C 0.836 177.037 176.094 0.179 0.000 1.046 41 V CA 0.816 63.197 62.300 0.136 0.000 1.065 41 V CB -0.458 31.404 31.823 0.066 0.000 0.703 41 V HN 0.669 nan 8.190 nan 0.000 0.464 42 K N 0.095 120.568 120.400 0.122 0.000 2.523 42 K HA 0.750 5.071 4.320 0.000 0.000 0.257 42 K C -1.692 174.922 176.600 0.024 0.000 0.932 42 K CA -0.100 56.258 56.287 0.119 0.000 0.812 42 K CB 2.407 34.948 32.500 0.069 0.000 1.326 42 K HN 0.365 nan 8.250 nan 0.000 0.433 43 A N 2.823 125.680 122.820 0.063 0.000 2.375 43 A HA 0.313 4.633 4.320 0.000 0.000 0.291 43 A C -1.552 176.059 177.584 0.045 0.000 1.160 43 A CA -0.559 51.477 52.037 -0.002 0.000 0.747 43 A CB 1.000 19.978 19.000 -0.036 0.000 1.170 43 A HN 0.605 nan 8.150 nan 0.000 0.458 44 D N 2.618 123.019 120.400 0.001 0.000 2.460 44 D HA 0.273 4.913 4.640 0.000 0.000 0.232 44 D C 1.156 177.452 176.300 -0.006 0.000 1.079 44 D CA 0.267 54.271 54.000 0.007 0.000 0.864 44 D CB 1.278 42.075 40.800 -0.005 0.000 1.048 44 D HN 0.410 nan 8.370 nan 0.000 0.523 45 S N 1.240 116.945 115.700 0.009 0.000 2.603 45 S HA -0.096 4.374 4.470 0.000 0.000 0.220 45 S C 1.615 176.213 174.600 -0.003 0.000 0.967 45 S CA 0.514 58.714 58.200 -0.000 0.000 0.920 45 S CB -0.122 63.083 63.200 0.009 0.000 0.773 45 S HN 0.322 nan 8.310 nan 0.000 0.529 46 S N 1.462 117.162 115.700 -0.000 0.000 2.470 46 S HA -0.012 4.458 4.470 0.000 0.000 0.225 46 S C 1.606 176.201 174.600 -0.008 0.000 1.006 46 S CA 0.798 58.997 58.200 -0.002 0.000 0.934 46 S CB -0.645 62.556 63.200 0.002 0.000 0.778 46 S HN 0.739 nan 8.310 nan 0.000 0.517 47 T N -2.457 112.088 114.554 -0.015 0.000 3.058 47 T HA 0.290 4.640 4.350 0.000 0.000 0.278 47 T C 0.004 174.682 174.700 -0.036 0.000 0.974 47 T CA -0.261 61.826 62.100 -0.021 0.000 0.893 47 T CB -0.393 68.463 68.868 -0.021 0.000 1.138 47 T HN 0.186 nan 8.240 nan 0.000 0.529 48 N N 2.265 120.940 118.700 -0.043 0.000 2.714 48 N HA -0.128 4.612 4.740 0.000 0.000 0.253 48 N C -0.983 174.460 175.510 -0.112 0.000 1.024 48 N CA 0.884 53.895 53.050 -0.066 0.000 0.726 48 N CB -1.283 37.173 38.487 -0.051 0.000 0.908 48 N HN 0.770 nan 8.380 nan 0.000 0.542 49 E N -0.619 119.508 120.200 -0.122 0.000 2.222 49 E HA 0.641 4.991 4.350 0.000 0.000 0.267 49 E C -0.518 175.953 176.600 -0.214 0.000 0.884 49 E CA -0.868 55.423 56.400 -0.180 0.000 0.764 49 E CB 2.302 31.941 29.700 -0.102 0.000 1.169 49 E HN -0.039 nan 8.360 nan 0.000 0.413 50 V N 2.408 122.088 119.914 -0.390 0.000 2.680 50 V HA 0.298 4.418 4.120 0.000 0.000 0.309 50 V C -0.983 175.023 176.094 -0.147 0.000 1.052 50 V CA -0.900 61.215 62.300 -0.307 0.000 0.908 50 V CB 2.147 33.735 31.823 -0.391 0.000 1.001 50 V HN 0.640 nan 8.190 nan 0.000 0.431 51 D N 3.993 124.382 120.400 -0.019 0.000 2.256 51 D HA 0.655 5.295 4.640 0.000 0.000 0.240 51 D C -0.620 175.748 176.300 0.115 0.000 1.062 51 D CA -0.036 54.012 54.000 0.080 0.000 0.832 51 D CB 1.681 42.510 40.800 0.047 0.000 1.135 51 D HN 0.286 nan 8.370 nan 0.000 0.484 52 L N 1.225 122.568 121.223 0.199 0.000 2.342 52 L HA 0.668 5.008 4.340 0.000 0.000 0.271 52 L C -0.536 176.408 176.870 0.123 0.000 1.008 52 L CA -1.247 53.715 54.840 0.205 0.000 0.818 52 L CB 2.054 44.315 42.059 0.335 0.000 1.296 52 L HN -0.016 nan 8.230 nan 0.000 0.427 53 V N 2.215 122.184 119.914 0.093 0.000 2.487 53 V HA 0.550 4.670 4.120 0.000 0.000 0.298 53 V C -1.093 175.045 176.094 0.073 0.000 1.028 53 V CA -0.551 61.734 62.300 -0.026 0.000 0.860 53 V CB 1.400 33.203 31.823 -0.032 0.000 0.991 53 V HN 0.682 nan 8.190 nan 0.000 0.427 54 Y N 2.432 122.798 120.300 0.110 0.000 2.638 54 Y HA 0.708 5.258 4.550 0.000 0.000 0.335 54 Y C -1.511 174.542 175.900 0.255 0.000 1.155 54 Y CA -1.995 56.175 58.100 0.118 0.000 1.046 54 Y CB 1.218 39.782 38.460 0.174 0.000 1.303 54 Y HN 0.500 nan 8.280 nan 0.000 0.460 55 Y N 0.999 121.449 120.300 0.250 0.000 2.330 55 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 55 Y C 0.046 176.031 175.900 0.141 0.000 1.036 55 Y CA -1.031 57.138 58.100 0.114 0.000 1.125 55 Y CB 1.844 40.316 38.460 0.020 0.000 1.194 55 Y HN 0.661 nan 8.280 nan 0.000 0.469 56 E N 4.466 124.778 120.200 0.187 0.000 2.073 56 E HA 0.149 4.499 4.350 0.000 0.000 0.269 56 E C -1.155 175.309 176.600 -0.227 0.000 0.917 56 E CA -0.579 55.732 56.400 -0.147 0.000 0.757 56 E CB 0.773 30.423 29.700 -0.084 0.000 1.111 56 E HN 0.672 nan 8.360 nan 0.000 0.410 57 Q N 3.370 123.019 119.800 -0.252 0.000 2.295 57 Q HA 0.145 4.485 4.340 0.000 0.000 0.259 57 Q C -0.609 175.308 176.000 -0.138 0.000 0.976 57 Q CA 0.157 55.863 55.803 -0.161 0.000 0.923 57 Q CB 1.316 29.987 28.738 -0.110 0.000 1.185 57 Q HN 0.462 nan 8.270 nan 0.000 0.410 58 Q N 2.560 122.354 119.800 -0.010 0.000 2.331 58 Q HA 0.525 4.865 4.340 0.000 0.000 0.267 58 Q C -0.894 175.262 176.000 0.260 0.000 1.006 58 Q CA -0.512 55.398 55.803 0.178 0.000 0.818 58 Q CB 2.417 31.373 28.738 0.363 0.000 1.276 58 Q HN 0.360 nan 8.270 nan 0.000 0.450 59 R N 2.626 123.282 120.500 0.260 0.000 2.575 59 R HA 0.616 4.956 4.340 0.000 0.000 0.293 59 R C -1.921 174.582 176.300 0.338 0.000 0.983 59 R CA -0.396 55.781 56.100 0.129 0.000 0.887 59 R CB 1.203 31.506 30.300 0.005 0.000 1.184 59 R HN 0.715 nan 8.270 nan 0.000 0.445 60 W N 2.062 123.390 121.300 0.046 0.000 2.988 60 W HA 0.574 5.234 4.660 -0.000 0.000 0.355 60 W C -1.931 174.591 176.519 0.005 0.000 1.233 60 W CA -1.144 56.229 57.345 0.046 0.000 1.176 60 W CB 0.979 30.513 29.460 0.122 0.000 1.477 60 W HN 0.483 nan 8.180 nan 0.000 0.582 61 K N 1.853 122.348 120.400 0.158 0.000 2.507 61 K HA 0.615 4.935 4.320 0.000 0.000 0.251 61 K C -1.845 174.781 176.600 0.043 0.000 0.943 61 K CA -0.536 55.743 56.287 -0.012 0.000 0.794 61 K CB 1.432 33.906 32.500 -0.042 0.000 1.188 61 K HN 0.701 nan 8.250 nan 0.000 0.428 62 L N 4.157 125.367 121.223 -0.022 0.000 2.341 62 L HA 0.351 4.691 4.340 0.000 0.000 0.278 62 L C 0.742 177.570 176.870 -0.070 0.000 1.005 62 L CA -1.081 53.707 54.840 -0.088 0.000 0.818 62 L CB 1.616 43.554 42.059 -0.202 0.000 1.259 62 L HN 0.721 nan 8.230 nan 0.000 0.418 63 N N 0.791 119.456 118.700 -0.059 0.000 2.149 63 N HA -0.177 4.563 4.740 0.000 0.000 0.188 63 N C 1.781 177.292 175.510 0.001 0.000 1.019 63 N CA 1.728 54.763 53.050 -0.025 0.000 0.857 63 N CB -0.071 38.410 38.487 -0.010 0.000 0.997 63 N HN 0.723 nan 8.380 nan 0.000 0.426 64 S N -0.467 115.226 115.700 -0.012 0.000 2.555 64 S HA 0.047 4.517 4.470 0.000 0.000 0.230 64 S C 1.477 176.127 174.600 0.083 0.000 0.978 64 S CA 0.391 58.612 58.200 0.036 0.000 0.934 64 S CB -0.244 62.977 63.200 0.035 0.000 0.766 64 S HN 0.258 nan 8.310 nan 0.000 0.533 65 L N 1.383 122.653 121.223 0.079 0.000 2.728 65 L HA 0.394 4.734 4.340 0.000 0.000 0.238 65 L C 0.845 177.866 176.870 0.251 0.000 1.143 65 L CA -0.331 54.616 54.840 0.179 0.000 0.937 65 L CB -0.089 42.057 42.059 0.145 0.000 1.225 65 L HN 0.483 nan 8.230 nan 0.000 0.507 66 M N -0.379 119.305 119.600 0.140 0.000 2.255 66 M HA 0.420 4.900 4.480 0.000 0.000 0.336 66 M C -0.773 175.694 176.300 0.279 0.000 1.135 66 M CA -0.318 55.029 55.300 0.080 0.000 1.145 66 M CB 0.715 33.292 32.600 -0.038 0.000 1.473 66 M HN 0.126 nan 8.290 nan 0.000 0.462 67 W N 0.504 121.845 121.300 0.068 0.000 3.042 67 W HA 0.608 5.268 4.660 0.000 0.000 0.342 67 W C -2.008 174.591 176.519 0.134 0.000 1.240 67 W CA -0.942 56.454 57.345 0.084 0.000 1.166 67 W CB 0.586 30.026 29.460 -0.033 0.000 1.469 67 W HN 0.637 nan 8.180 nan 0.000 0.579 68 D N 2.028 122.645 120.400 0.362 0.000 2.396 68 D HA 0.347 4.987 4.640 0.000 0.000 0.225 68 D C -1.505 175.010 176.300 0.358 0.000 1.121 68 D CA -2.559 51.561 54.000 0.201 0.000 0.853 68 D CB 1.838 42.734 40.800 0.160 0.000 1.043 68 D HN 0.035 nan 8.370 nan 0.000 0.500 69 P HA -0.140 nan 4.420 nan 0.000 0.218 69 P C 0.638 178.053 177.300 0.191 0.000 1.146 69 P CA 1.193 64.435 63.100 0.236 0.000 0.820 69 P CB 0.203 31.862 31.700 -0.069 0.000 0.778 70 N N -0.497 118.262 118.700 0.098 0.000 2.166 70 N HA -0.152 4.588 4.740 0.000 0.000 0.186 70 N C 1.562 177.085 175.510 0.021 0.000 1.019 70 N CA 0.742 53.821 53.050 0.047 0.000 0.856 70 N CB -0.360 38.137 38.487 0.016 0.000 0.993 70 N HN 0.287 nan 8.380 nan 0.000 0.426 71 E N -0.493 119.725 120.200 0.031 0.000 2.409 71 E HA -0.107 4.243 4.350 0.000 0.000 0.198 71 E C -0.248 176.070 176.600 -0.469 0.000 1.024 71 E CA 0.726 57.000 56.400 -0.210 0.000 0.861 71 E CB 0.225 29.770 29.700 -0.258 0.000 0.788 71 E HN 0.503 nan 8.360 nan 0.000 0.521 72 Y N -0.771 119.548 120.300 0.031 0.000 2.614 72 Y HA 0.290 4.840 4.550 -0.000 0.000 0.296 72 Y C 0.768 176.665 175.900 -0.004 0.000 0.942 72 Y CA -0.266 57.820 58.100 -0.023 0.000 1.111 72 Y CB 1.231 39.640 38.460 -0.085 0.000 1.182 72 Y HN -0.011 nan 8.280 nan 0.000 0.624 73 G N 1.380 110.225 108.800 0.076 0.000 2.283 73 G HA2 -0.390 3.570 3.960 0.000 0.000 0.280 73 G HA3 -0.390 3.570 3.960 0.000 0.000 0.280 73 G C 0.435 175.386 174.900 0.086 0.000 1.029 73 G CA 0.634 45.771 45.100 0.062 0.000 0.840 73 G HN 0.640 nan 8.290 nan 0.000 0.505 74 N N -2.184 116.580 118.700 0.107 0.000 2.800 74 N HA -0.186 4.554 4.740 0.000 0.000 0.250 74 N C 0.620 176.212 175.510 0.136 0.000 1.078 74 N CA 1.460 54.568 53.050 0.097 0.000 0.804 74 N CB -1.488 37.031 38.487 0.052 0.000 1.135 74 N HN 0.757 nan 8.380 nan 0.000 0.565 75 I N 1.449 122.142 120.570 0.205 0.000 2.668 75 I HA -0.050 4.120 4.170 0.000 0.000 0.285 75 I C 1.873 178.261 176.117 0.452 0.000 1.168 75 I CA 0.871 62.330 61.300 0.265 0.000 1.424 75 I CB 0.614 38.724 38.000 0.182 0.000 1.377 75 I HN 0.203 nan 8.210 nan 0.000 0.560 76 T N 0.200 114.974 114.554 0.367 0.000 2.971 76 T HA 0.233 4.583 4.350 0.000 0.000 0.252 76 T C -0.129 174.844 174.700 0.454 0.000 1.022 76 T CA -0.178 62.127 62.100 0.341 0.000 0.980 76 T CB -0.152 68.826 68.868 0.184 0.000 1.044 76 T HN 0.744 nan 8.240 nan 0.000 0.501 77 D N 0.457 121.147 120.400 0.484 0.000 2.623 77 D HA 0.565 5.205 4.640 0.000 0.000 0.241 77 D C -0.981 175.546 176.300 0.378 0.000 1.241 77 D CA -1.133 53.093 54.000 0.377 0.000 0.788 77 D CB 1.038 41.925 40.800 0.146 0.000 1.413 77 D HN 0.283 nan 8.370 nan 0.000 0.429 78 F N -2.159 117.887 119.950 0.161 0.000 2.686 78 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 78 F C -1.363 174.469 175.800 0.052 0.000 1.128 78 F CA -1.301 56.729 58.000 0.049 0.000 0.946 78 F CB 1.508 40.471 39.000 -0.062 0.000 1.336 78 F HN 0.253 nan 8.300 nan 0.000 0.457 79 R N 0.816 121.470 120.500 0.257 0.000 2.460 79 R HA 0.768 5.108 4.340 0.000 0.000 0.303 79 R C -0.954 175.517 176.300 0.285 0.000 0.968 79 R CA -0.659 55.532 56.100 0.152 0.000 0.889 79 R CB 1.968 32.331 30.300 0.104 0.000 1.123 79 R HN 0.920 nan 8.270 nan 0.000 0.455 80 T N 0.133 114.814 114.554 0.211 0.000 2.889 80 T HA 0.214 4.564 4.350 0.000 0.000 0.315 80 T C -0.943 173.815 174.700 0.097 0.000 1.291 80 T CA -0.570 61.675 62.100 0.242 0.000 1.028 80 T CB 1.406 70.574 68.868 0.500 0.000 1.235 80 T HN 0.492 nan 8.240 nan 0.000 0.491 81 S N 1.944 117.677 115.700 0.055 0.000 2.563 81 S HA 0.274 4.745 4.470 0.000 0.000 0.294 81 S C 1.725 176.270 174.600 -0.092 0.000 1.279 81 S CA 0.319 58.510 58.200 -0.014 0.000 1.069 81 S CB 0.072 63.258 63.200 -0.024 0.000 0.828 81 S HN 0.953 nan 8.310 nan 0.000 0.497 82 A N 4.714 127.436 122.820 -0.163 0.000 2.131 82 A HA 0.047 4.367 4.320 0.000 0.000 0.220 82 A C 2.227 179.664 177.584 -0.245 0.000 1.158 82 A CA 1.756 53.586 52.037 -0.345 0.000 0.665 82 A CB -0.972 17.606 19.000 -0.703 0.000 0.795 82 A HN 1.228 nan 8.150 nan 0.000 0.460 83 A N -0.546 122.176 122.820 -0.163 0.000 2.119 83 A HA -0.004 4.316 4.320 0.000 0.000 0.216 83 A C 1.472 178.960 177.584 -0.160 0.000 1.152 83 A CA 1.233 53.190 52.037 -0.133 0.000 0.708 83 A CB -0.228 18.718 19.000 -0.090 0.000 0.805 83 A HN 0.401 nan 8.150 nan 0.000 0.460 84 D N -0.018 120.244 120.400 -0.230 0.000 2.348 84 D HA 0.078 4.718 4.640 0.000 0.000 0.216 84 D C 0.799 176.814 176.300 -0.475 0.000 0.970 84 D CA 0.833 54.569 54.000 -0.441 0.000 0.889 84 D CB -0.008 40.387 40.800 -0.675 0.000 0.912 84 D HN 0.724 nan 8.370 nan 0.000 0.524 85 I N -4.649 115.791 120.570 -0.216 0.000 3.042 85 I HA 0.468 4.638 4.170 0.000 0.000 0.310 85 I C -0.613 175.581 176.117 0.128 0.000 1.117 85 I CA -1.527 59.767 61.300 -0.010 0.000 1.003 85 I CB 1.720 39.772 38.000 0.088 0.000 1.228 85 I HN -0.250 nan 8.210 nan 0.000 0.443 86 W N 4.039 125.407 121.300 0.113 0.000 2.210 86 W HA 0.484 5.144 4.660 0.001 0.000 0.330 86 W C -0.263 176.312 176.519 0.094 0.000 1.334 86 W CA 0.775 58.205 57.345 0.141 0.000 1.227 86 W CB 0.849 30.514 29.460 0.341 0.000 1.178 86 W HN 0.778 nan 8.180 nan 0.000 0.560 87 T N 4.893 118.945 114.554 -0.837 0.000 2.906 87 T HA 0.574 4.924 4.350 0.000 0.000 0.295 87 T C -2.591 171.080 174.700 -1.715 0.000 1.061 87 T CA -2.102 59.383 62.100 -1.025 0.000 1.000 87 T CB 1.751 70.344 68.868 -0.458 0.000 1.103 87 T HN 0.330 nan 8.240 nan 0.000 0.486 88 P HA 0.261 nan 4.420 nan 0.000 0.274 88 P C -0.445 176.646 177.300 -0.348 0.000 1.237 88 P CA -0.244 62.317 63.100 -0.899 0.000 0.793 88 P CB 0.613 32.021 31.700 -0.487 0.000 0.977 89 D N 1.336 121.693 120.400 -0.072 0.000 3.060 89 D HA 0.074 4.714 4.640 0.000 0.000 0.245 89 D C 0.165 176.564 176.300 0.165 0.000 1.274 89 D CA -0.314 53.721 54.000 0.058 0.000 0.864 89 D CB -0.574 40.319 40.800 0.156 0.000 1.073 89 D HN 0.065 nan 8.370 nan 0.000 0.473 90 I N 1.359 122.015 120.570 0.143 0.000 2.517 90 I HA 0.138 4.308 4.170 0.000 0.000 0.285 90 I C 0.442 176.734 176.117 0.292 0.000 1.106 90 I CA 0.163 61.611 61.300 0.247 0.000 1.402 90 I CB 0.278 38.404 38.000 0.208 0.000 1.399 90 I HN -0.031 nan 8.210 nan 0.000 0.535 91 T N 4.924 119.706 114.554 0.380 0.000 2.893 91 T HA 0.613 4.963 4.350 0.000 0.000 0.293 91 T C 0.062 174.956 174.700 0.323 0.000 1.027 91 T CA -0.651 61.623 62.100 0.291 0.000 0.988 91 T CB 2.009 70.969 68.868 0.153 0.000 1.043 91 T HN 0.674 nan 8.240 nan 0.000 0.461 92 A N 1.500 124.373 122.820 0.087 0.000 2.492 92 A HA 0.379 4.699 4.320 0.000 0.000 0.254 92 A C 0.149 177.728 177.584 -0.008 0.000 1.091 92 A CA -0.037 51.819 52.037 -0.302 0.000 0.768 92 A CB -0.205 18.549 19.000 -0.410 0.000 1.028 92 A HN 0.943 nan 8.150 nan 0.000 0.498 93 Y N 1.685 121.907 120.300 -0.130 0.000 2.519 93 Y HA 0.008 4.558 4.550 0.000 0.000 0.287 93 Y C 1.942 177.870 175.900 0.046 0.000 1.128 93 Y CA 1.387 59.525 58.100 0.062 0.000 1.282 93 Y CB 0.400 38.899 38.460 0.065 0.000 1.027 93 Y HN 0.721 nan 8.280 nan 0.000 0.551 94 S N -1.602 114.159 115.700 0.102 0.000 2.809 94 S HA 0.208 4.678 4.470 0.000 0.000 0.248 94 S C 0.231 174.900 174.600 0.115 0.000 1.071 94 S CA -0.414 57.850 58.200 0.107 0.000 1.059 94 S CB -0.663 62.615 63.200 0.130 0.000 0.923 94 S HN 0.161 nan 8.310 nan 0.000 0.516 95 S N 1.531 117.270 115.700 0.066 0.000 2.573 95 S HA 0.277 4.747 4.470 0.000 0.000 0.277 95 S C 1.047 175.679 174.600 0.053 0.000 1.346 95 S CA 0.428 58.677 58.200 0.081 0.000 1.034 95 S CB 0.817 64.038 63.200 0.036 0.000 0.879 95 S HN 0.654 nan 8.310 nan 0.000 0.528 96 T N -0.379 114.206 114.554 0.052 0.000 3.010 96 T HA 0.370 4.720 4.350 0.000 0.000 0.257 96 T C 0.457 175.162 174.700 0.008 0.000 1.020 96 T CA -0.519 61.593 62.100 0.021 0.000 0.938 96 T CB -0.117 68.756 68.868 0.008 0.000 1.049 96 T HN 0.711 nan 8.240 nan 0.000 0.522 97 R N 0.960 121.469 120.500 0.014 0.000 2.774 97 R HA 0.561 4.901 4.340 0.000 0.000 0.272 97 R C -3.191 173.107 176.300 -0.003 0.000 1.000 97 R CA -2.232 53.870 56.100 0.002 0.000 0.906 97 R CB 0.782 31.086 30.300 0.008 0.000 1.227 97 R HN 0.023 nan 8.270 nan 0.000 0.468 98 P HA 0.008 nan 4.420 nan 0.000 0.264 98 P C -0.393 176.904 177.300 -0.005 0.000 1.193 98 P CA -0.224 62.861 63.100 -0.026 0.000 0.763 98 P CB 0.420 32.100 31.700 -0.033 0.000 0.810 99 V N 4.182 124.098 119.914 0.004 0.000 2.694 99 V HA -0.067 4.053 4.120 0.000 0.000 0.306 99 V C 0.776 176.871 176.094 0.000 0.000 1.054 99 V CA 0.481 62.795 62.300 0.023 0.000 1.161 99 V CB -0.236 31.622 31.823 0.058 0.000 0.916 99 V HN 0.515 nan 8.190 nan 0.000 0.490 100 Q N 2.851 122.644 119.800 -0.012 0.000 2.290 100 Q HA 0.494 4.834 4.340 0.000 0.000 0.259 100 Q C -0.923 175.054 176.000 -0.039 0.000 0.941 100 Q CA -0.633 55.156 55.803 -0.023 0.000 0.912 100 Q CB 2.180 30.904 28.738 -0.023 0.000 1.244 100 Q HN 0.616 nan 8.270 nan 0.000 0.441 101 V N 4.678 124.574 119.914 -0.030 0.000 2.498 101 V HA 0.112 4.232 4.120 0.000 0.000 0.279 101 V C 0.800 176.867 176.094 -0.044 0.000 1.048 101 V CA 0.041 62.318 62.300 -0.038 0.000 0.967 101 V CB 0.992 32.807 31.823 -0.012 0.000 0.988 101 V HN 0.799 nan 8.190 nan 0.000 0.473 102 L N 3.457 124.642 121.223 -0.063 0.000 2.638 102 L HA 0.230 4.570 4.340 0.000 0.000 0.232 102 L C 0.826 177.655 176.870 -0.069 0.000 1.099 102 L CA 0.253 55.058 54.840 -0.059 0.000 0.883 102 L CB 0.447 42.474 42.059 -0.055 0.000 1.136 102 L HN 0.786 nan 8.230 nan 0.000 0.492 103 S N -1.492 114.157 115.700 -0.085 0.000 2.599 103 S HA 0.675 5.145 4.470 0.000 0.000 0.294 103 S C -2.781 171.792 174.600 -0.045 0.000 1.094 103 S CA -1.520 56.620 58.200 -0.100 0.000 0.931 103 S CB 1.510 64.596 63.200 -0.190 0.000 1.093 103 S HN -0.234 nan 8.310 nan 0.000 0.488 104 P HA 0.161 nan 4.420 nan 0.000 0.266 104 P C -0.788 176.559 177.300 0.079 0.000 1.195 104 P CA -0.013 63.097 63.100 0.017 0.000 0.768 104 P CB 0.205 31.911 31.700 0.009 0.000 0.838 105 Q N 2.929 122.800 119.800 0.118 0.000 2.810 105 Q HA 0.349 4.689 4.340 0.000 0.000 0.236 105 Q C -0.204 175.895 176.000 0.165 0.000 1.278 105 Q CA 0.214 56.162 55.803 0.242 0.000 1.065 105 Q CB -0.068 28.767 28.738 0.161 0.000 1.364 105 Q HN 0.482 nan 8.270 nan 0.000 0.570 106 I N 0.231 120.939 120.570 0.230 0.000 2.582 106 I HA 0.661 4.831 4.170 0.000 0.000 0.292 106 I C -0.414 175.820 176.117 0.195 0.000 1.066 106 I CA -1.151 60.224 61.300 0.126 0.000 1.053 106 I CB 2.121 40.172 38.000 0.086 0.000 1.241 106 I HN 0.211 nan 8.210 nan 0.000 0.421 107 A N 5.352 128.216 122.820 0.073 0.000 2.330 107 A HA 0.869 5.189 4.320 0.000 0.000 0.329 107 A C -0.764 176.802 177.584 -0.029 0.000 1.135 107 A CA -0.586 51.481 52.037 0.050 0.000 0.817 107 A CB 1.606 20.555 19.000 -0.085 0.000 1.269 107 A HN 0.431 nan 8.150 nan 0.000 0.469 108 V N 1.488 121.353 119.914 -0.082 0.000 2.398 108 V HA 0.469 4.589 4.120 0.000 0.000 0.286 108 V C -0.361 175.571 176.094 -0.270 0.000 1.026 108 V CA -0.452 61.757 62.300 -0.151 0.000 0.868 108 V CB 1.259 33.023 31.823 -0.098 0.000 0.982 108 V HN 0.608 nan 8.190 nan 0.000 0.443 109 V N 4.029 123.684 119.914 -0.431 0.000 2.459 109 V HA 0.638 4.758 4.120 0.000 0.000 0.295 109 V C 0.367 176.312 176.094 -0.248 0.000 1.029 109 V CA -0.422 61.604 62.300 -0.456 0.000 0.874 109 V CB 1.954 33.318 31.823 -0.766 0.000 0.985 109 V HN 1.022 nan 8.190 nan 0.000 0.438 110 T N -0.696 113.739 114.554 -0.200 0.000 2.940 110 T HA 0.410 4.760 4.350 0.000 0.000 0.288 110 T C 0.983 175.323 174.700 -0.601 0.000 1.033 110 T CA -0.104 61.855 62.100 -0.236 0.000 1.033 110 T CB 1.231 69.932 68.868 -0.279 0.000 1.079 110 T HN 0.901 nan 8.240 nan 0.000 0.496 111 H N 0.055 118.542 119.070 -0.971 0.000 2.518 111 H HA -0.016 4.540 4.556 0.000 0.000 0.289 111 H C 1.224 175.991 175.328 -0.936 0.000 1.051 111 H CA 1.527 56.464 56.048 -1.852 0.000 1.280 111 H CB -0.350 28.468 29.762 -1.574 0.000 1.380 111 H HN 0.679 nan 8.280 nan 0.000 0.566 112 D N -0.313 119.545 120.400 -0.905 0.000 2.349 112 D HA 0.068 4.708 4.640 0.000 0.000 0.224 112 D C 1.683 177.795 176.300 -0.314 0.000 1.029 112 D CA 0.534 54.224 54.000 -0.516 0.000 0.879 112 D CB -0.420 40.093 40.800 -0.478 0.000 0.906 112 D HN 0.641 nan 8.370 nan 0.000 0.528 113 G N -0.467 108.153 108.800 -0.301 0.000 2.175 113 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 113 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 113 G C 0.212 174.994 174.900 -0.196 0.000 0.982 113 G CA 0.148 45.154 45.100 -0.156 0.000 0.641 113 G HN 0.400 nan 8.290 nan 0.000 0.527 114 S N -0.214 115.329 115.700 -0.263 0.000 2.548 114 S HA 0.565 5.035 4.470 0.000 0.000 0.277 114 S C 0.368 174.738 174.600 -0.383 0.000 1.315 114 S CA -0.164 57.857 58.200 -0.298 0.000 1.050 114 S CB 2.129 65.174 63.200 -0.259 0.000 0.918 114 S HN 0.732 nan 8.310 nan 0.000 0.497 115 V N 4.253 123.805 119.914 -0.604 0.000 2.495 115 V HA 0.546 4.666 4.120 0.000 0.000 0.298 115 V C -0.354 175.316 176.094 -0.706 0.000 1.031 115 V CA -0.765 61.080 62.300 -0.759 0.000 0.871 115 V CB 1.601 32.669 31.823 -1.258 0.000 0.988 115 V HN 0.849 nan 8.190 nan 0.000 0.432 116 M N 6.262 125.618 119.600 -0.407 0.000 2.190 116 M HA 0.695 5.175 4.480 0.000 0.000 0.312 116 M C -1.852 174.421 176.300 -0.044 0.000 0.990 116 M CA -0.518 54.655 55.300 -0.212 0.000 0.927 116 M CB 1.364 33.885 32.600 -0.131 0.000 1.571 116 M HN 0.538 nan 8.290 nan 0.000 0.427 117 F N 6.729 126.606 119.950 -0.122 0.000 2.539 117 F HA 0.717 5.244 4.527 0.000 0.000 0.318 117 F C -1.644 174.167 175.800 0.019 0.000 1.135 117 F CA -1.460 56.537 58.000 -0.005 0.000 0.915 117 F CB 1.366 40.459 39.000 0.154 0.000 1.176 117 F HN 0.578 nan 8.300 nan 0.000 0.440 118 I N 8.167 128.471 120.570 -0.443 0.000 2.750 118 I HA 0.250 4.420 4.170 0.000 0.000 0.279 118 I C -2.484 173.291 176.117 -0.570 0.000 1.206 118 I CA -1.692 59.360 61.300 -0.414 0.000 1.101 118 I CB 1.048 38.925 38.000 -0.206 0.000 1.431 118 I HN 0.322 nan 8.210 nan 0.000 0.551 119 P HA 0.200 nan 4.420 nan 0.000 0.276 119 P C -0.238 176.919 177.300 -0.238 0.000 1.243 119 P CA -0.035 62.781 63.100 -0.474 0.000 0.768 119 P CB 1.321 32.767 31.700 -0.423 0.000 0.856 120 A N 4.477 127.157 122.820 -0.234 0.000 2.331 120 A HA 0.426 4.746 4.320 0.000 0.000 0.283 120 A C 0.022 177.525 177.584 -0.135 0.000 1.142 120 A CA -0.229 51.733 52.037 -0.124 0.000 0.812 120 A CB 0.328 19.208 19.000 -0.199 0.000 1.074 120 A HN 0.591 nan 8.150 nan 0.000 0.497 121 Q N 0.647 120.307 119.800 -0.233 0.000 2.379 121 Q HA 0.449 4.789 4.340 0.000 0.000 0.278 121 Q C -0.892 174.875 176.000 -0.388 0.000 1.068 121 Q CA -0.756 54.858 55.803 -0.316 0.000 0.816 121 Q CB 2.935 31.454 28.738 -0.366 0.000 1.387 121 Q HN 0.786 nan 8.270 nan 0.000 0.413 122 R N 2.016 122.394 120.500 -0.203 0.000 2.295 122 R HA 0.531 4.871 4.340 0.000 0.000 0.324 122 R C -1.631 174.642 176.300 -0.045 0.000 0.968 122 R CA -0.577 55.448 56.100 -0.125 0.000 0.837 122 R CB 0.763 31.031 30.300 -0.055 0.000 1.133 122 R HN 0.536 nan 8.270 nan 0.000 0.450 123 L N 2.955 124.202 121.223 0.039 0.000 2.356 123 L HA 0.453 4.793 4.340 0.000 0.000 0.277 123 L C -1.220 175.782 176.870 0.220 0.000 0.996 123 L CA 0.011 54.952 54.840 0.170 0.000 0.822 123 L CB 2.337 44.602 42.059 0.344 0.000 1.256 123 L HN 0.520 nan 8.230 nan 0.000 0.413 124 S N 5.448 121.251 115.700 0.172 0.000 2.442 124 S HA 0.743 5.213 4.470 0.000 0.000 0.297 124 S C -0.744 173.987 174.600 0.219 0.000 1.131 124 S CA -0.345 57.946 58.200 0.152 0.000 1.092 124 S CB 0.411 63.646 63.200 0.058 0.000 0.998 124 S HN 0.523 nan 8.310 nan 0.000 0.478 125 F N 0.144 120.100 119.950 0.010 0.000 2.629 125 F HA 0.683 5.210 4.527 0.000 0.000 0.316 125 F C -0.750 175.050 175.800 -0.000 0.000 1.081 125 F CA -1.657 56.341 58.000 -0.003 0.000 0.954 125 F CB 0.974 39.964 39.000 -0.018 0.000 1.337 125 F HN 0.269 nan 8.300 nan 0.000 0.474 126 M N 3.113 122.675 119.600 -0.065 0.000 2.307 126 M HA 0.318 4.798 4.480 0.000 0.000 0.346 126 M C -0.838 175.316 176.300 -0.243 0.000 1.552 126 M CA 0.235 55.462 55.300 -0.122 0.000 1.116 126 M CB 0.256 32.869 32.600 0.020 0.000 1.889 126 M HN 0.702 nan 8.290 nan 0.000 0.460 127 c N 3.907 122.329 118.600 -0.297 0.000 2.989 127 c HA 0.247 4.817 4.570 0.000 0.000 0.397 127 c C -1.207 172.808 174.090 -0.125 0.000 1.022 127 c CA -1.003 55.187 56.329 -0.231 0.000 1.232 127 c CB 1.435 43.696 42.510 -0.414 0.000 1.638 127 c HN 0.861 nan 8.230 nan 0.000 0.534 128 D N 6.657 127.023 120.400 -0.055 0.000 2.365 128 D HA 0.333 4.973 4.640 0.000 0.000 0.237 128 D C -1.282 174.998 176.300 -0.033 0.000 1.190 128 D CA -1.714 52.262 54.000 -0.039 0.000 0.867 128 D CB 1.424 42.208 40.800 -0.027 0.000 1.050 128 D HN 0.505 nan 8.370 nan 0.000 0.491 129 P HA 0.020 nan 4.420 nan 0.000 0.249 129 P C -0.040 177.207 177.300 -0.089 0.000 1.241 129 P CA -0.163 62.908 63.100 -0.049 0.000 0.781 129 P CB -0.212 31.496 31.700 0.013 0.000 1.088 130 T N 0.936 115.453 114.554 -0.062 0.000 2.891 130 T HA 0.234 4.584 4.350 0.000 0.000 0.296 130 T C 1.535 176.183 174.700 -0.087 0.000 1.025 130 T CA 1.675 63.741 62.100 -0.056 0.000 1.149 130 T CB -0.365 68.480 68.868 -0.039 0.000 1.007 130 T HN 0.412 nan 8.240 nan 0.000 0.528 131 G N 2.061 110.817 108.800 -0.073 0.000 2.176 131 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 131 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 131 G C 1.079 175.911 174.900 -0.113 0.000 0.979 131 G CA 0.215 45.265 45.100 -0.083 0.000 0.641 131 G HN 0.709 nan 8.290 nan 0.000 0.530 132 V N 0.719 120.553 119.914 -0.133 0.000 2.568 132 V HA -0.004 4.116 4.120 0.000 0.000 0.253 132 V C 1.615 177.700 176.094 -0.015 0.000 1.072 132 V CA 2.751 64.967 62.300 -0.139 0.000 1.084 132 V CB 0.017 31.793 31.823 -0.079 0.000 0.676 132 V HN 0.451 nan 8.190 nan 0.000 0.469 133 D N 0.190 120.590 120.400 -0.000 0.000 3.072 133 D HA 0.234 4.874 4.640 0.000 0.000 0.250 133 D C 0.095 176.391 176.300 -0.007 0.000 1.304 133 D CA 0.457 54.465 54.000 0.012 0.000 0.861 133 D CB -0.209 40.604 40.800 0.021 0.000 1.062 133 D HN 0.625 nan 8.370 nan 0.000 0.481 134 S N -1.765 113.923 115.700 -0.020 0.000 2.685 134 S HA 0.313 4.783 4.470 0.000 0.000 0.282 134 S C 0.963 175.550 174.600 -0.022 0.000 1.159 134 S CA -0.835 57.352 58.200 -0.022 0.000 0.833 134 S CB 1.621 64.802 63.200 -0.031 0.000 1.151 134 S HN 0.035 nan 8.310 nan 0.000 0.485 135 E N 0.595 120.784 120.200 -0.018 0.000 2.106 135 E HA -0.189 4.161 4.350 0.000 0.000 0.192 135 E C 1.691 178.277 176.600 -0.022 0.000 0.984 135 E CA 1.586 57.977 56.400 -0.015 0.000 0.806 135 E CB -0.112 29.581 29.700 -0.011 0.000 0.750 135 E HN 0.822 nan 8.360 nan 0.000 0.458 136 E N -0.468 119.713 120.200 -0.032 0.000 2.299 136 E HA 0.089 4.439 4.350 0.000 0.000 0.193 136 E C 0.982 177.543 176.600 -0.064 0.000 0.998 136 E CA 0.573 56.950 56.400 -0.039 0.000 0.851 136 E CB 0.214 29.892 29.700 -0.035 0.000 0.795 136 E HN 0.235 nan 8.360 nan 0.000 0.492 137 G N 0.888 109.636 108.800 -0.087 0.000 2.681 137 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 137 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 137 G C -0.198 174.560 174.900 -0.237 0.000 1.353 137 G CA -0.334 44.668 45.100 -0.162 0.000 0.872 137 G HN 0.776 nan 8.290 nan 0.000 0.557 138 A N -1.389 121.155 122.820 -0.460 0.000 2.299 138 A HA 0.946 5.266 4.320 0.000 0.000 0.332 138 A C 0.133 177.493 177.584 -0.374 0.000 1.131 138 A CA 0.564 52.313 52.037 -0.480 0.000 0.844 138 A CB 1.751 20.309 19.000 -0.737 0.000 1.251 138 A HN 1.634 nan 8.150 nan 0.000 0.486 139 T N 0.717 115.187 114.554 -0.140 0.000 2.881 139 T HA 0.515 4.865 4.350 0.000 0.000 0.291 139 T C -0.822 173.954 174.700 0.126 0.000 0.990 139 T CA -0.181 61.936 62.100 0.029 0.000 0.976 139 T CB 0.405 69.281 68.868 0.014 0.000 0.970 139 T HN 0.765 nan 8.240 nan 0.000 0.438 140 c N 2.289 121.051 118.600 0.271 0.000 2.667 140 c HA 1.030 5.600 4.570 0.000 0.000 0.323 140 c C 0.200 174.437 174.090 0.246 0.000 1.214 140 c CA -0.863 55.642 56.329 0.293 0.000 1.721 140 c CB 1.012 43.806 42.510 0.473 0.000 2.275 140 c HN 1.039 nan 8.230 nan 0.000 0.491 141 A N 0.600 123.568 122.820 0.247 0.000 2.486 141 A HA 0.855 5.175 4.320 0.000 0.000 0.300 141 A C -1.417 176.206 177.584 0.065 0.000 1.048 141 A CA -0.465 51.633 52.037 0.102 0.000 0.696 141 A CB 1.561 20.598 19.000 0.062 0.000 1.278 141 A HN 1.439 nan 8.150 nan 0.000 0.405 142 V N 2.225 122.048 119.914 -0.152 0.000 2.733 142 V HA 0.546 4.666 4.120 0.000 0.000 0.306 142 V C -0.963 174.978 176.094 -0.255 0.000 1.084 142 V CA -0.686 61.450 62.300 -0.273 0.000 0.905 142 V CB 1.883 33.285 31.823 -0.702 0.000 1.010 142 V HN 0.913 nan 8.190 nan 0.000 0.424 143 K N 5.524 125.802 120.400 -0.203 0.000 2.172 143 K HA 0.594 4.914 4.320 0.000 0.000 0.276 143 K C -1.367 175.092 176.600 -0.234 0.000 1.013 143 K CA -0.103 56.108 56.287 -0.127 0.000 0.913 143 K CB 1.387 33.817 32.500 -0.116 0.000 1.055 143 K HN 0.568 nan 8.250 nan 0.000 0.461 144 F N 0.323 120.298 119.950 0.042 0.000 2.492 144 F HA 0.646 5.173 4.527 -0.000 0.000 0.327 144 F C 0.823 176.703 175.800 0.133 0.000 1.079 144 F CA -0.280 57.819 58.000 0.164 0.000 0.967 144 F CB 2.393 41.515 39.000 0.203 0.000 1.169 144 F HN 0.628 nan 8.300 nan 0.000 0.472 145 G N 0.253 109.319 108.800 0.443 0.000 2.441 145 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 145 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 145 G C -1.617 173.578 174.900 0.490 0.000 1.393 145 G CA -0.857 44.444 45.100 0.334 0.000 0.796 145 G HN 0.645 nan 8.290 nan 0.000 0.494 146 S N -0.934 115.001 115.700 0.391 0.000 2.584 146 S HA 0.205 4.675 4.470 0.000 0.000 0.270 146 S C 0.818 175.724 174.600 0.508 0.000 1.346 146 S CA -0.027 58.426 58.200 0.423 0.000 1.018 146 S CB 0.487 63.928 63.200 0.400 0.000 0.899 146 S HN 0.599 nan 8.310 nan 0.000 0.542 147 W N 3.143 124.562 121.300 0.199 0.000 2.630 147 W HA 0.092 4.752 4.660 0.000 0.000 0.271 147 W C 1.188 177.744 176.519 0.061 0.000 1.244 147 W CA 1.009 58.409 57.345 0.093 0.000 1.353 147 W CB 0.241 29.690 29.460 -0.019 0.000 1.080 147 W HN 0.697 nan 8.180 nan 0.000 0.594 148 V N -3.356 116.597 119.914 0.065 0.000 3.451 148 V HA 0.289 4.409 4.120 0.000 0.000 0.288 148 V C -0.719 175.250 176.094 -0.207 0.000 1.502 148 V CA -0.147 62.058 62.300 -0.159 0.000 1.026 148 V CB -0.772 30.887 31.823 -0.273 0.000 0.840 148 V HN -0.068 nan 8.190 nan 0.000 0.437 149 Y N 2.449 122.841 120.300 0.153 0.000 2.341 149 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 149 Y C 1.039 176.986 175.900 0.078 0.000 1.014 149 Y CA -0.285 57.887 58.100 0.120 0.000 1.111 149 Y CB 1.756 40.294 38.460 0.130 0.000 1.194 149 Y HN 0.292 nan 8.280 nan 0.000 0.462 150 S N 0.795 116.587 115.700 0.153 0.000 2.641 150 S HA 0.294 4.764 4.470 0.000 0.000 0.261 150 S C 1.455 175.962 174.600 -0.155 0.000 1.257 150 S CA -0.160 57.919 58.200 -0.202 0.000 0.983 150 S CB 0.890 63.805 63.200 -0.475 0.000 0.990 150 S HN 0.919 nan 8.310 nan 0.000 0.572 151 G N -0.604 107.970 108.800 -0.376 0.000 2.598 151 G HA2 0.045 4.005 3.960 0.000 0.000 0.215 151 G HA3 0.045 4.005 3.960 0.000 0.000 0.215 151 G C 0.530 175.424 174.900 -0.009 0.000 1.131 151 G CA 0.022 44.999 45.100 -0.206 0.000 0.785 151 G HN 0.598 nan 8.290 nan 0.000 0.539 152 F N 0.593 120.465 119.950 -0.130 0.000 2.797 152 F HA 0.295 4.823 4.527 0.001 0.000 0.302 152 F C 2.051 177.828 175.800 -0.038 0.000 1.130 152 F CA -0.287 57.673 58.000 -0.067 0.000 1.387 152 F CB 0.302 39.269 39.000 -0.056 0.000 1.107 152 F HN 0.295 nan 8.300 nan 0.000 0.577 153 E N -0.743 119.543 120.200 0.144 0.000 2.378 153 E HA 0.273 4.623 4.350 0.000 0.000 0.200 153 E C 0.177 176.755 176.600 -0.037 0.000 0.882 153 E CA 0.281 56.717 56.400 0.060 0.000 1.061 153 E CB 0.959 30.758 29.700 0.166 0.000 1.049 153 E HN 0.047 nan 8.360 nan 0.000 0.494 154 I N 2.263 122.840 120.570 0.013 0.000 2.411 154 I HA 0.202 4.372 4.170 0.000 0.000 0.284 154 I C -1.022 175.123 176.117 0.047 0.000 1.012 154 I CA -0.785 60.525 61.300 0.016 0.000 1.119 154 I CB 1.498 39.531 38.000 0.054 0.000 1.261 154 I HN -0.030 nan 8.210 nan 0.000 0.448 155 D N 7.449 127.877 120.400 0.047 0.000 2.277 155 D HA 0.395 5.035 4.640 0.000 0.000 0.249 155 D C -0.703 175.630 176.300 0.056 0.000 1.134 155 D CA 0.087 54.114 54.000 0.046 0.000 0.863 155 D CB 1.077 41.909 40.800 0.053 0.000 1.143 155 D HN 0.325 nan 8.370 nan 0.000 0.458 156 L N 3.811 125.064 121.223 0.049 0.000 2.322 156 L HA 0.484 4.824 4.340 0.000 0.000 0.279 156 L C 0.624 177.521 176.870 0.046 0.000 1.036 156 L CA -0.630 54.246 54.840 0.060 0.000 0.807 156 L CB 1.234 43.335 42.059 0.071 0.000 1.226 156 L HN 0.240 nan 8.230 nan 0.000 0.433 157 K N 0.771 121.199 120.400 0.047 0.000 2.466 157 K HA 0.623 4.943 4.320 0.000 0.000 0.260 157 K C -0.846 175.771 176.600 0.027 0.000 1.011 157 K CA -0.824 55.483 56.287 0.034 0.000 0.871 157 K CB 2.458 34.976 32.500 0.031 0.000 1.404 157 K HN 0.620 nan 8.250 nan 0.000 0.450 158 T N -2.297 112.270 114.554 0.021 0.000 2.918 158 T HA 0.191 4.541 4.350 0.000 0.000 0.286 158 T C -0.284 174.416 174.700 0.001 0.000 1.026 158 T CA -0.781 61.326 62.100 0.011 0.000 1.031 158 T CB 1.408 70.294 68.868 0.030 0.000 1.046 158 T HN 0.402 nan 8.240 nan 0.000 0.479 159 D N 3.127 123.518 120.400 -0.016 0.000 2.551 159 D HA 0.280 4.920 4.640 0.000 0.000 0.223 159 D C 0.646 176.944 176.300 -0.003 0.000 1.144 159 D CA 0.960 54.951 54.000 -0.015 0.000 1.025 159 D CB -1.383 39.397 40.800 -0.033 0.000 1.085 159 D HN 1.125 nan 8.370 nan 0.000 0.506 160 T N 0.542 115.098 114.554 0.004 0.000 0.541 160 T HA -0.223 4.127 4.350 0.000 0.000 0.774 160 T C 0.491 175.201 174.700 0.016 0.000 0.992 160 T CA 0.264 62.369 62.100 0.009 0.000 4.077 160 T CB -0.720 68.153 68.868 0.008 0.000 2.303 160 T HN 0.317 nan 8.240 nan 0.000 0.398 161 D N -0.282 120.128 120.400 0.016 0.000 2.339 161 D HA 0.101 4.741 4.640 0.000 0.000 0.217 161 D C 0.432 176.743 176.300 0.019 0.000 1.050 161 D CA 0.250 54.262 54.000 0.020 0.000 0.856 161 D CB 0.138 40.947 40.800 0.015 0.000 0.922 161 D HN 0.664 nan 8.370 nan 0.000 0.518 162 Q N 1.015 120.825 119.800 0.017 0.000 2.331 162 Q HA 0.305 4.645 4.340 0.000 0.000 0.257 162 Q C -0.192 175.822 176.000 0.024 0.000 0.957 162 Q CA -0.757 55.055 55.803 0.014 0.000 0.923 162 Q CB 2.276 31.020 28.738 0.009 0.000 1.212 162 Q HN 0.012 nan 8.270 nan 0.000 0.443 163 V N 2.538 122.466 119.914 0.024 0.000 2.763 163 V HA -0.085 4.035 4.120 0.000 0.000 0.306 163 V C 0.605 176.719 176.094 0.033 0.000 1.059 163 V CA 0.075 62.400 62.300 0.042 0.000 1.138 163 V CB 0.657 32.492 31.823 0.020 0.000 0.940 163 V HN 0.636 nan 8.190 nan 0.000 0.489 164 D N 4.008 124.435 120.400 0.045 0.000 2.339 164 D HA 0.161 4.801 4.640 0.000 0.000 0.256 164 D C 0.442 176.770 176.300 0.047 0.000 1.214 164 D CA 0.193 54.215 54.000 0.036 0.000 0.877 164 D CB 0.874 41.693 40.800 0.031 0.000 1.111 164 D HN 0.455 nan 8.370 nan 0.000 0.478 165 L N 2.889 124.136 121.223 0.041 0.000 2.728 165 L HA 0.021 4.361 4.340 0.000 0.000 0.238 165 L C 2.131 179.056 176.870 0.091 0.000 1.143 165 L CA -0.075 54.804 54.840 0.065 0.000 0.937 165 L CB 0.067 42.127 42.059 0.002 0.000 1.225 165 L HN 0.338 nan 8.230 nan 0.000 0.507 166 S N -1.562 114.174 115.700 0.059 0.000 2.442 166 S HA -0.094 4.376 4.470 0.000 0.000 0.236 166 S C 1.486 176.121 174.600 0.057 0.000 1.007 166 S CA 1.060 59.291 58.200 0.052 0.000 0.965 166 S CB -0.123 63.097 63.200 0.034 0.000 0.773 166 S HN 0.319 nan 8.310 nan 0.000 0.504 167 S N 0.113 115.843 115.700 0.049 0.000 2.602 167 S HA 0.318 4.788 4.470 0.000 0.000 0.240 167 S C -0.315 174.314 174.600 0.049 0.000 0.992 167 S CA -0.725 57.486 58.200 0.019 0.000 0.971 167 S CB -0.286 62.868 63.200 -0.077 0.000 0.855 167 S HN 0.614 nan 8.310 nan 0.000 0.481 168 Y N 2.792 123.100 120.300 0.013 0.000 2.526 168 Y HA 0.187 4.737 4.550 0.000 0.000 0.330 168 Y C 0.129 176.092 175.900 0.107 0.000 1.156 168 Y CA -1.055 57.073 58.100 0.048 0.000 1.419 168 Y CB 0.111 38.595 38.460 0.040 0.000 1.250 168 Y HN 0.313 nan 8.280 nan 0.000 0.540 169 Y N 6.238 126.157 120.300 -0.635 0.000 2.745 169 Y HA 0.175 4.725 4.550 0.000 0.000 0.335 169 Y C 0.954 176.748 175.900 -0.177 0.000 1.212 169 Y CA -0.385 57.500 58.100 -0.358 0.000 1.535 169 Y CB 0.453 38.687 38.460 -0.376 0.000 1.220 169 Y HN 0.785 nan 8.280 nan 0.000 0.531 170 A N 3.673 126.321 122.820 -0.286 0.000 2.121 170 A HA -0.058 4.262 4.320 0.000 0.000 0.218 170 A C 1.635 178.958 177.584 -0.435 0.000 1.154 170 A CA 1.557 53.453 52.037 -0.236 0.000 0.679 170 A CB -0.224 18.711 19.000 -0.109 0.000 0.795 170 A HN 0.618 nan 8.150 nan 0.000 0.458 171 S N -0.576 114.493 115.700 -1.052 0.000 2.754 171 S HA 0.232 4.702 4.470 0.000 0.000 0.247 171 S C 0.449 174.648 174.600 -0.669 0.000 1.031 171 S CA -0.180 57.558 58.200 -0.770 0.000 1.014 171 S CB 0.017 62.872 63.200 -0.575 0.000 0.918 171 S HN 0.473 nan 8.310 nan 0.000 0.519 172 S N 1.825 117.193 115.700 -0.554 0.000 2.566 172 S HA 0.070 4.540 4.470 0.000 0.000 0.280 172 S C 1.416 175.994 174.600 -0.037 0.000 1.343 172 S CA -0.088 58.087 58.200 -0.043 0.000 1.036 172 S CB 0.394 63.658 63.200 0.107 0.000 0.866 172 S HN 0.219 nan 8.310 nan 0.000 0.526 173 K N 1.963 122.329 120.400 -0.056 0.000 2.280 173 K HA -0.034 4.286 4.320 0.000 0.000 0.202 173 K C -0.367 175.916 176.600 -0.529 0.000 1.047 173 K CA 1.185 57.270 56.287 -0.336 0.000 0.942 173 K CB -0.250 31.947 32.500 -0.505 0.000 0.739 173 K HN 0.624 nan 8.250 nan 0.000 0.457 174 Y N 1.123 121.533 120.300 0.183 0.000 2.376 174 Y HA 0.190 4.741 4.550 0.000 0.000 0.340 174 Y C 0.165 176.220 175.900 0.258 0.000 0.965 174 Y CA -1.573 56.672 58.100 0.242 0.000 1.078 174 Y CB 1.341 39.988 38.460 0.312 0.000 1.193 174 Y HN -0.015 nan 8.280 nan 0.000 0.452 175 E N 2.695 123.084 120.200 0.315 0.000 2.231 175 E HA 0.505 4.855 4.350 0.000 0.000 0.277 175 E C -1.017 175.643 176.600 0.101 0.000 0.999 175 E CA -0.792 55.714 56.400 0.176 0.000 0.827 175 E CB 1.393 31.154 29.700 0.102 0.000 1.101 175 E HN 0.355 nan 8.360 nan 0.000 0.393 176 I N 4.165 124.664 120.570 -0.119 0.000 2.352 176 I HA 0.036 4.206 4.170 0.000 0.000 0.290 176 I C 1.024 177.111 176.117 -0.050 0.000 1.036 176 I CA -0.316 60.900 61.300 -0.140 0.000 1.336 176 I CB 0.662 38.420 38.000 -0.404 0.000 1.407 176 I HN 0.811 nan 8.210 nan 0.000 0.497 177 L N 4.351 125.582 121.223 0.014 0.000 2.202 177 L HA 0.055 4.395 4.340 0.000 0.000 0.205 177 L C 0.674 177.542 176.870 -0.004 0.000 1.083 177 L CA 0.670 55.515 54.840 0.008 0.000 0.790 177 L CB -0.137 41.933 42.059 0.020 0.000 0.942 177 L HN 0.791 nan 8.230 nan 0.000 0.452 178 S N -1.190 114.511 115.700 0.002 0.000 2.552 178 S HA 0.766 5.236 4.470 0.000 0.000 0.272 178 S C -1.012 173.582 174.600 -0.009 0.000 1.150 178 S CA -0.540 57.655 58.200 -0.007 0.000 0.849 178 S CB 2.396 65.597 63.200 0.002 0.000 1.113 178 S HN 0.089 nan 8.310 nan 0.000 0.458 179 A N 1.637 124.444 122.820 -0.023 0.000 2.414 179 A HA 0.859 5.180 4.320 0.000 0.000 0.286 179 A C -0.196 177.375 177.584 -0.022 0.000 1.073 179 A CA -0.360 51.659 52.037 -0.030 0.000 0.727 179 A CB 1.118 20.085 19.000 -0.056 0.000 1.215 179 A HN 1.704 nan 8.150 nan 0.000 0.430 180 T N -0.089 114.452 114.554 -0.023 0.000 2.907 180 T HA 0.746 5.096 4.350 0.000 0.000 0.292 180 T C -0.783 173.906 174.700 -0.018 0.000 1.043 180 T CA -0.666 61.428 62.100 -0.011 0.000 1.003 180 T CB 1.655 70.522 68.868 -0.002 0.000 1.084 180 T HN 0.924 nan 8.240 nan 0.000 0.483 181 Q N 0.840 120.647 119.800 0.012 0.000 2.337 181 Q HA 0.557 4.897 4.340 0.000 0.000 0.264 181 Q C -1.541 174.486 176.000 0.045 0.000 1.007 181 Q CA -0.853 54.973 55.803 0.039 0.000 0.727 181 Q CB 1.482 30.297 28.738 0.129 0.000 1.256 181 Q HN 0.620 nan 8.270 nan 0.000 0.467 182 T N 2.197 116.774 114.554 0.038 0.000 2.840 182 T HA 0.352 4.702 4.350 0.000 0.000 0.287 182 T C -0.546 174.173 174.700 0.032 0.000 0.991 182 T CA -0.685 61.432 62.100 0.029 0.000 0.964 182 T CB 1.490 70.368 68.868 0.016 0.000 0.954 182 T HN 0.528 nan 8.240 nan 0.000 0.438 183 R N 2.866 123.383 120.500 0.029 0.000 2.484 183 R HA 0.148 4.488 4.340 0.000 0.000 0.293 183 R C -0.367 175.936 176.300 0.005 0.000 1.023 183 R CA 0.350 56.462 56.100 0.021 0.000 1.037 183 R CB 0.372 30.683 30.300 0.019 0.000 0.951 183 R HN 0.626 nan 8.270 nan 0.000 0.418 184 Q N 2.459 122.254 119.800 -0.008 0.000 2.394 184 Q HA 0.495 4.836 4.340 0.000 0.000 0.273 184 Q C -1.551 174.414 176.000 -0.057 0.000 1.089 184 Q CA -0.898 54.889 55.803 -0.027 0.000 0.812 184 Q CB 2.961 31.682 28.738 -0.028 0.000 1.353 184 Q HN 0.420 nan 8.270 nan 0.000 0.438 185 V N 1.572 121.441 119.914 -0.074 0.000 2.789 185 V HA 0.573 4.693 4.120 0.000 0.000 0.311 185 V C -1.690 174.296 176.094 -0.181 0.000 1.073 185 V CA -0.281 61.930 62.300 -0.148 0.000 0.921 185 V CB 2.168 33.917 31.823 -0.123 0.000 1.009 185 V HN 0.884 nan 8.190 nan 0.000 0.426 186 Q N 3.675 123.275 119.800 -0.334 0.000 2.359 186 Q HA 0.614 4.954 4.340 0.000 0.000 0.274 186 Q C -2.012 173.607 176.000 -0.636 0.000 1.074 186 Q CA -0.655 54.941 55.803 -0.346 0.000 0.810 186 Q CB 2.272 30.833 28.738 -0.296 0.000 1.342 186 Q HN 0.970 nan 8.270 nan 0.000 0.427 187 H N 1.058 119.942 119.070 -0.309 0.000 2.637 187 H HA 0.425 4.981 4.556 0.000 0.000 0.363 187 H C -1.451 173.700 175.328 -0.294 0.000 1.131 187 H CA -0.361 55.509 56.048 -0.296 0.000 1.183 187 H CB 1.327 31.010 29.762 -0.132 0.000 1.637 187 H HN 0.501 nan 8.280 nan 0.000 0.531 188 Y N 0.063 120.444 120.300 0.136 0.000 2.420 188 Y HA 0.130 4.680 4.550 -0.000 0.000 0.334 188 Y C 1.594 177.526 175.900 0.053 0.000 1.094 188 Y CA -0.607 57.516 58.100 0.039 0.000 1.126 188 Y CB 1.769 40.197 38.460 -0.054 0.000 1.217 188 Y HN 0.780 nan 8.280 nan 0.000 0.462 189 S N -0.585 115.232 115.700 0.196 0.000 2.400 189 S HA -0.264 4.206 4.470 0.000 0.000 0.232 189 S C 1.858 176.518 174.600 0.100 0.000 1.025 189 S CA 1.405 59.672 58.200 0.111 0.000 0.993 189 S CB -1.197 62.046 63.200 0.072 0.000 0.808 189 S HN 0.935 nan 8.310 nan 0.000 0.478 190 C N 0.507 119.873 119.300 0.110 0.000 2.419 190 C HA 0.323 4.783 4.460 0.000 0.000 0.281 190 C C 1.139 176.193 174.990 0.108 0.000 1.336 190 C CA -0.956 58.114 59.018 0.087 0.000 1.770 190 C CB -2.033 25.745 27.740 0.064 0.000 1.929 190 C HN 0.654 nan 8.230 nan 0.000 0.509 191 C N -0.107 119.283 119.300 0.150 0.000 2.985 191 C HA 0.501 4.962 4.460 0.000 0.000 0.314 191 C C -1.377 173.705 174.990 0.154 0.000 1.215 191 C CA -0.543 58.574 59.018 0.166 0.000 1.414 191 C CB 1.549 29.431 27.740 0.237 0.000 1.842 191 C HN 0.218 nan 8.230 nan 0.000 0.477 192 P HA -0.018 nan 4.420 nan 0.000 0.217 192 P C -0.023 177.281 177.300 0.007 0.000 1.151 192 P CA 1.158 64.334 63.100 0.127 0.000 0.828 192 P CB 0.086 31.916 31.700 0.218 0.000 0.788 193 E N 2.119 122.209 120.200 -0.183 0.000 2.442 193 E HA 0.094 4.444 4.350 0.000 0.000 0.262 193 E C -2.060 174.141 176.600 -0.665 0.000 1.004 193 E CA -1.652 54.234 56.400 -0.856 0.000 0.928 193 E CB -1.139 28.132 29.700 -0.714 0.000 0.937 193 E HN 0.328 nan 8.360 nan 0.000 0.446 194 P HA 0.061 nan 4.420 nan 0.000 0.278 194 P C -1.159 175.626 177.300 -0.858 0.000 1.238 194 P CA -0.161 62.460 63.100 -0.798 0.000 0.794 194 P CB 0.364 31.736 31.700 -0.546 0.000 0.955 195 Y N 1.933 121.923 120.300 -0.518 0.000 2.342 195 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 195 Y C 0.629 176.360 175.900 -0.281 0.000 0.965 195 Y CA -0.455 57.449 58.100 -0.328 0.000 1.159 195 Y CB 1.108 39.375 38.460 -0.322 0.000 1.157 195 Y HN 0.136 nan 8.280 nan 0.000 0.486 196 I N 4.594 125.099 120.570 -0.107 0.000 2.406 196 I HA 0.344 4.514 4.170 0.000 0.000 0.290 196 I C -0.906 175.188 176.117 -0.037 0.000 0.999 196 I CA -0.637 60.613 61.300 -0.084 0.000 1.124 196 I CB 1.375 39.331 38.000 -0.073 0.000 1.289 196 I HN 0.522 nan 8.210 nan 0.000 0.441 197 D N 5.385 125.759 120.400 -0.044 0.000 2.350 197 D HA 0.468 5.108 4.640 0.000 0.000 0.238 197 D C -0.715 175.604 176.300 0.033 0.000 0.989 197 D CA -0.401 53.582 54.000 -0.028 0.000 0.921 197 D CB 2.931 43.675 40.800 -0.093 0.000 1.297 197 D HN 0.029 nan 8.370 nan 0.000 0.490 198 V N 2.045 122.023 119.914 0.107 0.000 2.347 198 V HA 0.204 4.324 4.120 0.000 0.000 0.280 198 V C 0.003 176.190 176.094 0.156 0.000 1.021 198 V CA -0.769 61.614 62.300 0.138 0.000 0.847 198 V CB 1.064 33.003 31.823 0.193 0.000 0.990 198 V HN 0.375 nan 8.190 nan 0.000 0.444 199 N N 4.315 123.059 118.700 0.073 0.000 2.420 199 N HA 0.305 5.045 4.740 0.000 0.000 0.249 199 N C -0.847 174.665 175.510 0.003 0.000 1.033 199 N CA -0.373 52.697 53.050 0.034 0.000 0.944 199 N CB 1.174 39.665 38.487 0.007 0.000 1.113 199 N HN 0.590 nan 8.380 nan 0.000 0.502 200 L N 5.191 126.389 121.223 -0.042 0.000 2.260 200 L HA 0.491 4.831 4.340 0.000 0.000 0.289 200 L C -1.204 175.591 176.870 -0.125 0.000 1.057 200 L CA -0.397 54.342 54.840 -0.168 0.000 0.811 200 L CB 0.824 42.639 42.059 -0.406 0.000 1.184 200 L HN 0.250 nan 8.230 nan 0.000 0.429 201 V N 6.104 125.973 119.914 -0.074 0.000 2.409 201 V HA 0.538 4.658 4.120 0.000 0.000 0.291 201 V C -0.459 175.635 176.094 0.001 0.000 1.020 201 V CA -0.642 61.649 62.300 -0.015 0.000 0.848 201 V CB 1.819 33.646 31.823 0.007 0.000 0.990 201 V HN 0.499 nan 8.190 nan 0.000 0.430 202 V N 5.271 125.221 119.914 0.060 0.000 2.444 202 V HA 0.491 4.611 4.120 0.000 0.000 0.294 202 V C -0.221 176.025 176.094 0.253 0.000 1.022 202 V CA -0.902 61.460 62.300 0.103 0.000 0.850 202 V CB 1.938 33.788 31.823 0.045 0.000 0.992 202 V HN 0.818 nan 8.190 nan 0.000 0.426 203 K N 5.458 125.980 120.400 0.204 0.000 2.274 203 K HA 0.799 5.119 4.320 0.000 0.000 0.262 203 K C -1.027 175.724 176.600 0.252 0.000 0.961 203 K CA -0.329 56.064 56.287 0.177 0.000 0.833 203 K CB 1.696 34.230 32.500 0.057 0.000 1.102 203 K HN 0.648 nan 8.250 nan 0.000 0.436 204 F N -0.207 119.740 119.950 -0.005 0.000 2.686 204 F HA 0.639 5.166 4.527 0.000 0.000 0.311 204 F C -1.197 174.637 175.800 0.057 0.000 1.128 204 F CA -1.344 56.666 58.000 0.017 0.000 0.946 204 F CB 1.357 40.365 39.000 0.014 0.000 1.336 204 F HN 0.433 nan 8.300 nan 0.000 0.457 205 R N 0.189 120.796 120.500 0.178 0.000 2.764 205 R HA 0.479 4.819 4.340 0.000 0.000 0.270 205 R C -1.663 174.821 176.300 0.306 0.000 1.014 205 R CA -1.030 55.146 56.100 0.127 0.000 0.904 205 R CB 1.804 32.126 30.300 0.036 0.000 1.236 205 R HN 0.779 nan 8.270 nan 0.000 0.466 206 E N 1.636 121.981 120.200 0.242 0.000 2.480 206 E HA -0.037 4.313 4.350 0.000 0.000 0.258 206 E C -0.472 176.155 176.600 0.044 0.000 0.984 206 E CA 0.194 56.660 56.400 0.111 0.000 0.930 206 E CB 0.743 30.473 29.700 0.049 0.000 0.936 206 E HN 0.210 nan 8.360 nan 0.000 0.466 207 R N 4.479 124.975 120.500 -0.007 0.000 2.288 207 R HA 0.016 4.356 4.340 0.000 0.000 0.330 207 R C 0.644 176.929 176.300 -0.026 0.000 1.069 207 R CA -0.419 55.680 56.100 -0.002 0.000 0.941 207 R CB 0.307 30.601 30.300 -0.010 0.000 0.998 207 R HN 0.545 nan 8.270 nan 0.000 0.452 208 R N 0.000 120.494 120.500 -0.010 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535