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 1h0m_1_D DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDXXX XIDAVAAAAT DATA SEQUENCE IGQIHARISF LRTTPTAEDA AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.195 176.000 0.325 0.000 1.003 2 Q CA 0.000 55.932 55.803 0.215 0.000 1.022 2 Q CB 0.000 28.861 28.738 0.204 0.000 1.108 3 H N -0.218 118.956 119.070 0.174 0.000 3.017 3 H HA 0.191 4.747 4.556 -0.000 0.000 0.346 3 H C -0.241 174.988 175.328 -0.166 0.000 1.286 3 H CA -0.297 55.776 56.048 0.042 0.000 1.120 3 H CB 1.030 30.712 29.762 -0.134 0.000 1.860 3 H HN 0.858 nan 8.280 nan 0.000 0.542 4 W N 2.559 123.328 121.300 -0.884 0.000 2.467 4 W HA 0.011 4.671 4.660 -0.000 0.000 0.275 4 W C 0.775 177.205 176.519 -0.149 0.000 1.239 4 W CA 0.060 56.911 57.345 -0.824 0.000 1.266 4 W CB -0.987 27.807 29.460 -1.111 0.000 1.112 4 W HN 0.338 nan 8.180 nan 0.000 0.576 5 L N 1.131 122.150 121.223 -0.340 0.000 2.083 5 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 5 L C 2.471 179.242 176.870 -0.166 0.000 1.083 5 L CA 1.634 56.253 54.840 -0.368 0.000 0.752 5 L CB -0.806 40.915 42.059 -0.564 0.000 0.899 5 L HN -0.158 nan 8.230 nan 0.000 0.433 6 D N 0.391 120.738 120.400 -0.089 0.000 2.092 6 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 6 D C 2.146 178.444 176.300 -0.004 0.000 0.994 6 D CA 1.289 55.266 54.000 -0.039 0.000 0.828 6 D CB -0.127 40.684 40.800 0.018 0.000 0.963 6 D HN 0.270 nan 8.370 nan 0.000 0.450 7 K N -0.033 120.399 120.400 0.052 0.000 2.147 7 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 7 K C 2.012 178.628 176.600 0.028 0.000 1.049 7 K CA 0.269 56.603 56.287 0.077 0.000 0.936 7 K CB -0.093 32.525 32.500 0.197 0.000 0.722 7 K HN 0.033 nan 8.250 nan 0.000 0.446 8 L N 1.215 122.439 121.223 0.002 0.000 2.093 8 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 8 L C 2.078 178.889 176.870 -0.098 0.000 1.085 8 L CA 1.848 56.650 54.840 -0.065 0.000 0.755 8 L CB -0.865 41.132 42.059 -0.103 0.000 0.904 8 L HN 0.114 nan 8.230 nan 0.000 0.435 9 T N -0.549 113.951 114.554 -0.091 0.000 2.720 9 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 9 T C 1.478 176.142 174.700 -0.060 0.000 1.037 9 T CA 1.583 63.633 62.100 -0.085 0.000 1.144 9 T CB -0.221 68.599 68.868 -0.080 0.000 0.864 9 T HN 0.357 nan 8.240 nan 0.000 0.444 10 D N 0.992 121.368 120.400 -0.041 0.000 2.084 10 D HA -0.054 4.586 4.640 -0.000 0.000 0.194 10 D C 2.114 178.394 176.300 -0.033 0.000 0.990 10 D CA 0.692 54.675 54.000 -0.028 0.000 0.826 10 D CB -0.598 40.195 40.800 -0.012 0.000 0.971 10 D HN 0.177 nan 8.370 nan 0.000 0.453 11 L N 1.275 122.477 121.223 -0.035 0.000 2.137 11 L HA -0.190 4.149 4.340 -0.000 0.000 0.213 11 L C 2.089 178.923 176.870 -0.059 0.000 1.085 11 L CA 1.787 56.600 54.840 -0.044 0.000 0.760 11 L CB -0.696 41.331 42.059 -0.053 0.000 0.893 11 L HN -0.020 nan 8.230 nan 0.000 0.434 12 A N -0.839 121.939 122.820 -0.071 0.000 2.024 12 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 12 A C 2.358 179.913 177.584 -0.047 0.000 1.164 12 A CA 1.700 53.694 52.037 -0.071 0.000 0.643 12 A CB -0.906 18.048 19.000 -0.075 0.000 0.806 12 A HN 0.602 nan 8.150 nan 0.000 0.451 13 A N -0.911 121.887 122.820 -0.037 0.000 2.081 13 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 13 A C 1.069 178.641 177.584 -0.021 0.000 1.158 13 A CA -0.116 51.906 52.037 -0.025 0.000 0.724 13 A CB -0.378 18.609 19.000 -0.022 0.000 0.826 13 A HN 0.536 nan 8.150 nan 0.000 0.463 14 I N 0.621 121.176 120.570 -0.025 0.000 3.115 14 I HA -0.132 4.038 4.170 -0.000 0.000 0.315 14 I C 0.353 176.458 176.117 -0.019 0.000 1.211 14 I CA 0.768 62.055 61.300 -0.021 0.000 1.453 14 I CB 0.398 38.384 38.000 -0.024 0.000 1.307 14 I HN 0.451 nan 8.210 nan 0.000 0.568 15 E N 4.692 124.883 120.200 -0.015 0.000 2.248 15 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 15 E C -0.175 176.418 176.600 -0.012 0.000 0.877 15 E CA -0.133 56.258 56.400 -0.014 0.000 0.759 15 E CB 1.869 31.562 29.700 -0.010 0.000 1.182 15 E HN 0.800 nan 8.360 nan 0.000 0.418 16 G N 3.653 112.444 108.800 -0.014 0.000 2.509 16 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.175 16 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.175 16 G C 0.002 174.888 174.900 -0.022 0.000 1.539 16 G CA -0.107 44.981 45.100 -0.019 0.000 0.665 16 G HN 0.594 nan 8.290 nan 0.000 1.105 17 D N 1.116 121.506 120.400 -0.016 0.000 2.488 17 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 17 D C 1.531 177.824 176.300 -0.013 0.000 1.138 17 D CA 0.267 54.259 54.000 -0.014 0.000 0.873 17 D CB 1.069 41.865 40.800 -0.007 0.000 1.183 17 D HN 0.322 nan 8.370 nan 0.000 0.458 18 E N 2.201 122.393 120.200 -0.014 0.000 2.068 18 E HA -0.326 4.024 4.350 -0.000 0.000 0.207 18 E C 1.630 178.233 176.600 0.005 0.000 1.032 18 E CA 2.195 58.590 56.400 -0.010 0.000 0.839 18 E CB -0.171 29.524 29.700 -0.007 0.000 0.758 18 E HN 0.740 nan 8.360 nan 0.000 0.457 19 C N 0.465 119.773 119.300 0.012 0.000 2.413 19 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 19 C C 2.619 177.624 174.990 0.024 0.000 1.248 19 C CA 0.636 59.669 59.018 0.024 0.000 1.742 19 C CB -1.131 26.623 27.740 0.022 0.000 2.017 19 C HN 0.494 nan 8.230 nan 0.000 0.481 20 I N 0.563 121.140 120.570 0.012 0.000 2.194 20 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 20 I C 2.580 178.702 176.117 0.007 0.000 1.093 20 I CA 1.374 62.680 61.300 0.010 0.000 1.355 20 I CB -0.540 37.461 38.000 0.001 0.000 1.046 20 I HN 0.299 nan 8.210 nan 0.000 0.413 21 L N 1.140 122.362 121.223 -0.001 0.000 1.961 21 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 21 L C 2.482 179.351 176.870 -0.001 0.000 1.072 21 L CA 1.914 56.745 54.840 -0.015 0.000 0.749 21 L CB -0.752 41.289 42.059 -0.030 0.000 0.889 21 L HN 0.078 nan 8.230 nan 0.000 0.432 22 K N -1.133 119.286 120.400 0.033 0.000 2.089 22 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 22 K C 1.890 178.551 176.600 0.102 0.000 1.048 22 K CA 2.058 58.401 56.287 0.093 0.000 0.926 22 K CB -0.743 31.828 32.500 0.119 0.000 0.714 22 K HN 0.455 nan 8.250 nan 0.000 0.448 23 T N 0.554 115.153 114.554 0.074 0.000 2.674 23 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 23 T C 2.037 176.775 174.700 0.063 0.000 1.039 23 T CA 1.598 63.745 62.100 0.079 0.000 1.150 23 T CB -0.678 68.225 68.868 0.057 0.000 0.864 23 T HN 0.521 nan 8.240 nan 0.000 0.427 24 G N 1.353 110.170 108.800 0.028 0.000 2.469 24 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 24 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 24 G C 1.519 176.411 174.900 -0.013 0.000 1.136 24 G CA 0.656 45.763 45.100 0.012 0.000 0.759 24 G HN 0.434 nan 8.290 nan 0.000 0.562 25 L N 0.428 121.597 121.223 -0.089 0.000 2.017 25 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 25 L C 3.444 180.196 176.870 -0.197 0.000 1.073 25 L CA 1.154 55.793 54.840 -0.335 0.000 0.745 25 L CB -0.446 41.179 42.059 -0.723 0.000 0.894 25 L HN 0.325 nan 8.230 nan 0.000 0.432 26 A N -0.290 122.601 122.820 0.119 0.000 1.877 26 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 26 A C 1.951 179.674 177.584 0.231 0.000 1.186 26 A CA 1.887 54.118 52.037 0.323 0.000 0.620 26 A CB -0.637 18.543 19.000 0.300 0.000 0.822 26 A HN 0.383 nan 8.150 nan 0.000 0.443 27 D N 0.127 120.625 120.400 0.164 0.000 2.172 27 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 27 D C 1.856 178.296 176.300 0.233 0.000 0.999 27 D CA 1.527 55.625 54.000 0.164 0.000 0.856 27 D CB -0.310 40.558 40.800 0.113 0.000 0.934 27 D HN 0.579 nan 8.370 nan 0.000 0.453 28 I N 0.980 121.693 120.570 0.239 0.000 2.286 28 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 28 I C 2.613 179.043 176.117 0.521 0.000 1.104 28 I CA 0.745 62.273 61.300 0.381 0.000 1.397 28 I CB -0.278 37.891 38.000 0.281 0.000 1.072 28 I HN -0.096 nan 8.210 nan 0.000 0.417 29 A N 0.973 124.031 122.820 0.397 0.000 1.858 29 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 29 A C 2.005 179.845 177.584 0.426 0.000 1.190 29 A CA 2.034 54.344 52.037 0.455 0.000 0.617 29 A CB -0.631 18.626 19.000 0.429 0.000 0.827 29 A HN 0.335 nan 8.150 nan 0.000 0.443 30 D N -1.189 119.393 120.400 0.303 0.000 2.087 30 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 30 D C 1.733 178.105 176.300 0.121 0.000 0.993 30 D CA 1.939 56.048 54.000 0.182 0.000 0.828 30 D CB -0.787 40.099 40.800 0.143 0.000 0.968 30 D HN 0.719 nan 8.370 nan 0.000 0.448 31 H N -0.719 118.396 119.070 0.075 0.000 2.437 31 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 31 H C 1.451 176.589 175.328 -0.317 0.000 1.121 31 H CA 1.571 57.549 56.048 -0.116 0.000 1.255 31 H CB -0.230 29.443 29.762 -0.148 0.000 1.366 31 H HN 0.091 nan 8.280 nan 0.000 0.512 32 F N -1.063 118.927 119.950 0.066 0.000 2.749 32 F HA 0.275 4.802 4.527 -0.000 0.000 0.300 32 F C 1.556 177.123 175.800 -0.389 0.000 1.103 32 F CA 0.554 58.497 58.000 -0.095 0.000 1.342 32 F CB 0.785 39.821 39.000 0.060 0.000 1.098 32 F HN 0.302 nan 8.300 nan 0.000 0.586 33 G N 0.927 109.622 108.800 -0.175 0.000 2.520 33 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 33 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 33 G C -0.532 174.111 174.900 -0.429 0.000 1.140 33 G CA -0.670 44.262 45.100 -0.280 0.000 1.012 33 G HN 0.226 nan 8.290 nan 0.000 0.511 34 F N -0.261 119.693 119.950 0.007 0.000 2.507 34 F HA 0.458 4.985 4.527 -0.000 0.000 0.325 34 F C 1.787 177.595 175.800 0.013 0.000 1.116 34 F CA -0.332 57.655 58.000 -0.022 0.000 0.930 34 F CB 1.949 40.921 39.000 -0.047 0.000 1.146 34 F HN 0.045 nan 8.300 nan 0.000 0.447 35 T N 1.476 116.146 114.554 0.193 0.000 2.822 35 T HA 0.101 4.450 4.350 -0.000 0.000 0.270 35 T C 0.697 175.483 174.700 0.143 0.000 1.064 35 T CA 1.478 63.640 62.100 0.103 0.000 1.131 35 T CB -0.269 68.612 68.868 0.022 0.000 0.858 35 T HN 0.915 nan 8.240 nan 0.000 0.483 36 G N -0.322 108.614 108.800 0.226 0.000 2.320 36 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 36 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 36 G C -2.139 172.917 174.900 0.260 0.000 1.306 36 G CA -0.740 44.522 45.100 0.269 0.000 0.836 36 G HN 0.310 nan 8.290 nan 0.000 0.517 37 Y N -1.461 118.909 120.300 0.116 0.000 2.545 37 Y HA 0.905 5.455 4.550 -0.000 0.000 0.348 37 Y C -0.307 175.312 175.900 -0.469 0.000 1.002 37 Y CA -1.367 56.607 58.100 -0.210 0.000 1.039 37 Y CB 1.926 40.284 38.460 -0.171 0.000 1.271 37 Y HN 1.468 nan 8.280 nan 0.000 0.467 38 A N 2.901 125.282 122.820 -0.733 0.000 2.427 38 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 38 A C -2.545 174.781 177.584 -0.431 0.000 1.036 38 A CA -0.693 50.864 52.037 -0.800 0.000 0.701 38 A CB 0.877 19.184 19.000 -1.155 0.000 1.250 38 A HN 0.991 nan 8.150 nan 0.000 0.412 39 Y N 3.232 123.397 120.300 -0.224 0.000 2.326 39 Y HA 0.717 5.267 4.550 -0.000 0.000 0.331 39 Y C -1.491 174.440 175.900 0.052 0.000 0.962 39 Y CA -0.811 57.318 58.100 0.048 0.000 1.167 39 Y CB 1.090 39.750 38.460 0.334 0.000 1.148 39 Y HN 0.619 nan 8.280 nan 0.000 0.463 40 L N 6.186 127.099 121.223 -0.517 0.000 2.346 40 L HA 0.368 4.708 4.340 -0.000 0.000 0.276 40 L C -1.280 175.277 176.870 -0.521 0.000 1.006 40 L CA -1.072 53.527 54.840 -0.403 0.000 0.817 40 L CB 1.720 43.659 42.059 -0.199 0.000 1.272 40 L HN 0.712 nan 8.230 nan 0.000 0.421 41 H N 4.262 123.110 119.070 -0.370 0.000 2.786 41 H HA 0.386 4.942 4.556 -0.000 0.000 0.284 41 H C -0.745 174.512 175.328 -0.119 0.000 1.104 41 H CA -0.652 55.278 56.048 -0.197 0.000 1.339 41 H CB 0.433 30.196 29.762 0.001 0.000 1.427 41 H HN 0.241 nan 8.280 nan 0.000 0.497 42 I N 4.301 124.623 120.570 -0.414 0.000 2.396 42 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 42 I C 0.881 176.712 176.117 -0.476 0.000 1.056 42 I CA 0.038 61.149 61.300 -0.315 0.000 1.365 42 I CB 0.864 38.778 38.000 -0.143 0.000 1.407 42 I HN 0.736 nan 8.210 nan 0.000 0.509 43 Q N 4.187 123.700 119.800 -0.478 0.000 3.050 43 Q HA 0.125 4.464 4.340 -0.000 0.000 0.256 43 Q C 0.903 176.744 176.000 -0.266 0.000 1.161 43 Q CA 0.330 55.691 55.803 -0.737 0.000 0.329 43 Q CB 0.420 28.734 28.738 -0.706 0.000 5.721 43 Q HN 0.677 nan 8.270 nan 0.000 0.326 44 H N -0.734 118.207 119.070 -0.214 0.000 2.923 44 H HA 0.405 4.961 4.556 -0.000 0.000 0.290 44 H C -0.014 175.323 175.328 0.015 0.000 1.365 44 H CA 0.441 56.484 56.048 -0.008 0.000 1.982 44 H CB 0.441 30.255 29.762 0.086 0.000 1.551 44 H HN 0.064 nan 8.280 nan 0.000 0.591 45 R N 1.311 121.752 120.500 -0.098 0.000 3.732 45 R HA 0.086 4.426 4.340 -0.000 0.000 0.258 45 R C -0.751 175.577 176.300 0.046 0.000 1.661 45 R CA 0.074 56.106 56.100 -0.114 0.000 1.424 45 R CB -1.095 29.171 30.300 -0.058 0.000 1.308 45 R HN 0.427 nan 8.270 nan 0.000 0.634 46 H N -0.324 118.700 119.070 -0.076 0.000 3.042 46 H HA 0.406 4.962 4.556 -0.000 0.000 0.345 46 H C -1.328 173.956 175.328 -0.072 0.000 1.052 46 H CA -0.678 55.334 56.048 -0.061 0.000 1.311 46 H CB 0.622 30.361 29.762 -0.037 0.000 1.810 46 H HN 0.052 nan 8.280 nan 0.000 0.505 47 I N 3.483 124.238 120.570 0.308 0.000 2.689 47 I HA 0.359 4.529 4.170 -0.000 0.000 0.299 47 I C -0.307 175.868 176.117 0.096 0.000 1.059 47 I CA -0.576 60.786 61.300 0.102 0.000 1.055 47 I CB 2.566 40.686 38.000 0.201 0.000 1.243 47 I HN 0.498 nan 8.210 nan 0.000 0.425 48 T N 4.004 118.591 114.554 0.054 0.000 2.861 48 T HA 0.770 5.120 4.350 -0.000 0.000 0.287 48 T C -0.870 173.920 174.700 0.149 0.000 1.003 48 T CA -0.438 61.719 62.100 0.096 0.000 0.977 48 T CB 1.781 70.706 68.868 0.096 0.000 0.996 48 T HN 0.678 nan 8.240 nan 0.000 0.448 49 A N 2.326 125.251 122.820 0.175 0.000 2.423 49 A HA 0.893 5.212 4.320 -0.000 0.000 0.304 49 A C -1.309 176.396 177.584 0.201 0.000 1.104 49 A CA -0.627 51.519 52.037 0.181 0.000 0.757 49 A CB 1.706 20.804 19.000 0.164 0.000 1.313 49 A HN 0.643 nan 8.150 nan 0.000 0.423 50 V N 2.063 122.116 119.914 0.233 0.000 2.501 50 V HA 0.530 4.650 4.120 -0.000 0.000 0.277 50 V C -0.504 175.650 176.094 0.100 0.000 1.004 50 V CA -0.217 62.217 62.300 0.222 0.000 0.862 50 V CB 1.237 33.245 31.823 0.309 0.000 1.035 50 V HN 1.091 nan 8.190 nan 0.000 0.448 51 T N 0.796 115.304 114.554 -0.077 0.000 2.901 51 T HA 0.380 4.730 4.350 -0.000 0.000 0.293 51 T C 0.710 175.198 174.700 -0.353 0.000 1.084 51 T CA -0.636 61.209 62.100 -0.425 0.000 1.008 51 T CB 2.551 71.147 68.868 -0.454 0.000 1.170 51 T HN 0.457 nan 8.240 nan 0.000 0.509 52 N N -0.884 117.423 118.700 -0.654 0.000 2.414 52 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 52 N C -0.413 175.108 175.510 0.018 0.000 1.062 52 N CA -0.097 52.799 53.050 -0.257 0.000 0.890 52 N CB 0.132 38.407 38.487 -0.353 0.000 1.070 52 N HN 0.443 nan 8.380 nan 0.000 0.454 53 Y N 2.238 122.412 120.300 -0.211 0.000 2.960 53 Y HA -0.154 4.396 4.550 -0.000 0.000 0.345 53 Y C 1.094 177.021 175.900 0.045 0.000 1.277 53 Y CA -0.145 57.929 58.100 -0.043 0.000 1.508 53 Y CB -0.350 38.094 38.460 -0.026 0.000 1.317 53 Y HN 0.152 nan 8.280 nan 0.000 0.639 54 H N 4.850 124.007 119.070 0.145 0.000 3.094 54 H HA -0.065 4.491 4.556 -0.000 0.000 0.320 54 H C 1.452 176.857 175.328 0.129 0.000 1.000 54 H CA 0.804 56.944 56.048 0.153 0.000 1.413 54 H CB 0.535 30.467 29.762 0.283 0.000 1.405 54 H HN 0.764 nan 8.280 nan 0.000 0.586 55 R N 3.011 123.675 120.500 0.274 0.000 2.153 55 R HA -0.281 4.059 4.340 -0.000 0.000 0.252 55 R C 1.590 178.091 176.300 0.335 0.000 1.158 55 R CA 1.970 58.227 56.100 0.262 0.000 0.975 55 R CB -0.192 30.212 30.300 0.173 0.000 0.871 55 R HN 0.472 nan 8.270 nan 0.000 0.450 56 Q N 0.367 120.496 119.800 0.548 0.000 1.994 56 Q HA -0.101 4.238 4.340 -0.000 0.000 0.198 56 Q C 1.728 177.790 176.000 0.103 0.000 0.976 56 Q CA 1.978 57.950 55.803 0.282 0.000 0.828 56 Q CB -0.644 28.290 28.738 0.327 0.000 0.894 56 Q HN 0.559 nan 8.270 nan 0.000 0.432 57 W N 1.053 122.017 121.300 -0.560 0.000 2.290 57 W HA -0.379 4.281 4.660 -0.000 0.000 0.323 57 W C 1.818 178.214 176.519 -0.204 0.000 1.260 57 W CA 1.722 58.675 57.345 -0.652 0.000 1.266 57 W CB -0.080 28.882 29.460 -0.830 0.000 1.149 57 W HN 0.332 nan 8.180 nan 0.000 0.482 58 Q N 0.095 119.894 119.800 -0.001 0.000 1.900 58 Q HA -0.319 4.021 4.340 -0.000 0.000 0.219 58 Q C 2.409 178.390 176.000 -0.033 0.000 1.012 58 Q CA 3.146 58.907 55.803 -0.070 0.000 0.876 58 Q CB -0.989 27.790 28.738 0.067 0.000 0.952 58 Q HN 0.316 nan 8.270 nan 0.000 0.419 59 S N 0.537 116.280 115.700 0.072 0.000 2.390 59 S HA -0.318 4.152 4.470 -0.000 0.000 0.234 59 S C 2.174 176.783 174.600 0.014 0.000 1.063 59 S CA 2.388 60.640 58.200 0.088 0.000 1.108 59 S CB -1.637 61.621 63.200 0.098 0.000 0.975 59 S HN 0.693 nan 8.310 nan 0.000 0.442 60 T N -0.750 113.776 114.554 -0.046 0.000 2.674 60 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 60 T C 1.630 176.059 174.700 -0.452 0.000 1.039 60 T CA 1.373 63.382 62.100 -0.152 0.000 1.150 60 T CB -1.204 67.653 68.868 -0.019 0.000 0.864 60 T HN 0.404 nan 8.240 nan 0.000 0.427 61 Y N 1.080 120.896 120.300 -0.806 0.000 2.172 61 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 61 Y C 1.835 177.202 175.900 -0.888 0.000 1.209 61 Y CA 1.985 59.449 58.100 -1.059 0.000 1.171 61 Y CB -0.562 37.196 38.460 -1.170 0.000 0.965 61 Y HN 0.307 nan 8.280 nan 0.000 0.520 62 F N -0.212 119.617 119.950 -0.203 0.000 2.220 62 F HA -0.081 4.446 4.527 -0.000 0.000 0.290 62 F C 2.280 177.934 175.800 -0.244 0.000 1.080 62 F CA 1.209 59.112 58.000 -0.162 0.000 1.318 62 F CB -0.825 38.138 39.000 -0.063 0.000 1.063 62 F HN -0.022 nan 8.300 nan 0.000 0.498 63 D N 0.407 120.776 120.400 -0.052 0.000 2.116 63 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 63 D C 1.892 178.061 176.300 -0.218 0.000 0.998 63 D CA 1.171 55.114 54.000 -0.096 0.000 0.836 63 D CB -0.300 40.456 40.800 -0.072 0.000 0.951 63 D HN 0.143 nan 8.370 nan 0.000 0.449 64 K N 0.645 120.766 120.400 -0.464 0.000 2.525 64 K HA -0.001 4.319 4.320 -0.000 0.000 0.192 64 K C 0.209 176.428 176.600 -0.635 0.000 1.029 64 K CA 0.048 55.948 56.287 -0.645 0.000 1.029 64 K CB 0.166 31.917 32.500 -1.248 0.000 0.814 64 K HN 0.231 nan 8.250 nan 0.000 0.503 65 K N 0.106 120.202 120.400 -0.506 0.000 3.257 65 K HA -0.177 4.143 4.320 -0.000 0.000 0.270 65 K C 0.304 176.712 176.600 -0.321 0.000 0.984 65 K CA 0.257 56.362 56.287 -0.303 0.000 0.739 65 K CB -2.112 30.299 32.500 -0.148 0.000 1.351 65 K HN 0.207 nan 8.250 nan 0.000 0.463 66 F N 0.279 119.841 119.950 -0.647 0.000 2.771 66 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 66 F C 1.929 177.235 175.800 -0.823 0.000 1.177 66 F CA -0.002 57.459 58.000 -0.898 0.000 1.450 66 F CB 0.035 38.229 39.000 -1.342 0.000 1.114 66 F HN 0.286 nan 8.300 nan 0.000 0.587 67 E N 1.147 121.135 120.200 -0.354 0.000 2.085 67 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 67 E C 2.257 178.780 176.600 -0.130 0.000 0.994 67 E CA 1.385 57.727 56.400 -0.095 0.000 0.801 67 E CB -0.237 29.480 29.700 0.028 0.000 0.743 67 E HN 0.374 nan 8.360 nan 0.000 0.453 68 A N -0.006 122.727 122.820 -0.144 0.000 2.208 68 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 68 A C 1.846 179.318 177.584 -0.187 0.000 1.161 68 A CA 0.486 52.443 52.037 -0.134 0.000 0.782 68 A CB -0.034 18.906 19.000 -0.100 0.000 0.816 68 A HN 0.114 nan 8.150 nan 0.000 0.477 69 L N -1.483 119.568 121.223 -0.286 0.000 2.435 69 L HA 0.114 4.454 4.340 -0.000 0.000 0.195 69 L C 0.446 176.917 176.870 -0.666 0.000 1.072 69 L CA -0.172 54.414 54.840 -0.423 0.000 0.833 69 L CB -0.360 41.437 42.059 -0.437 0.000 1.081 69 L HN 0.178 nan 8.230 nan 0.000 0.485 70 D N 1.907 121.747 120.400 -0.935 0.000 2.819 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.236 70 D C -1.779 174.273 176.300 -0.412 0.000 1.181 70 D CA -0.545 52.897 54.000 -0.930 0.000 0.855 70 D CB 1.288 41.867 40.800 -0.368 0.000 1.146 70 D HN -0.006 nan 8.370 nan 0.000 0.540 71 P HA -0.075 nan 4.420 nan 0.000 0.230 71 P C 1.357 178.658 177.300 0.003 0.000 1.158 71 P CA 0.204 63.219 63.100 -0.141 0.000 0.769 71 P CB 0.439 32.067 31.700 -0.121 0.000 0.807 72 V N -1.071 118.857 119.914 0.023 0.000 2.446 72 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 72 V C 2.345 178.527 176.094 0.146 0.000 1.039 72 V CA 1.377 63.735 62.300 0.097 0.000 1.045 72 V CB -0.925 30.738 31.823 -0.267 0.000 0.681 72 V HN -0.045 nan 8.190 nan 0.000 0.459 73 V N 0.258 120.196 119.914 0.041 0.000 2.261 73 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 73 V C 2.454 178.563 176.094 0.024 0.000 1.047 73 V CA 2.508 64.835 62.300 0.045 0.000 1.015 73 V CB -0.635 31.198 31.823 0.017 0.000 0.642 73 V HN 0.561 nan 8.190 nan 0.000 0.446 74 K N 0.098 120.479 120.400 -0.033 0.000 2.059 74 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 74 K C 2.332 178.902 176.600 -0.051 0.000 1.050 74 K CA 2.337 58.593 56.287 -0.052 0.000 0.927 74 K CB -0.215 32.233 32.500 -0.087 0.000 0.714 74 K HN 0.291 nan 8.250 nan 0.000 0.447 75 R N 0.092 120.547 120.500 -0.075 0.000 2.081 75 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 75 R C 2.097 178.301 176.300 -0.159 0.000 1.131 75 R CA 1.598 57.572 56.100 -0.210 0.000 0.960 75 R CB -0.450 29.578 30.300 -0.453 0.000 0.856 75 R HN 0.327 nan 8.270 nan 0.000 0.436 76 A N 0.799 123.658 122.820 0.066 0.000 1.972 76 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 76 A C 2.076 179.721 177.584 0.101 0.000 1.169 76 A CA 1.356 53.527 52.037 0.222 0.000 0.635 76 A CB -0.453 18.728 19.000 0.302 0.000 0.810 76 A HN 0.327 nan 8.150 nan 0.000 0.446 77 R N -0.314 120.213 120.500 0.046 0.000 2.075 77 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 77 R C 1.449 177.761 176.300 0.020 0.000 1.126 77 R CA 1.560 57.678 56.100 0.031 0.000 0.963 77 R CB -0.363 29.944 30.300 0.012 0.000 0.858 77 R HN 0.437 nan 8.270 nan 0.000 0.435 78 S N 0.089 115.785 115.700 -0.007 0.000 2.634 78 S HA 0.117 4.587 4.470 -0.000 0.000 0.221 78 S C 0.210 174.802 174.600 -0.013 0.000 0.952 78 S CA -0.216 57.976 58.200 -0.013 0.000 0.930 78 S CB 0.094 63.274 63.200 -0.033 0.000 0.780 78 S HN 0.196 nan 8.310 nan 0.000 0.498 79 R N 0.786 121.292 120.500 0.009 0.000 2.535 79 R HA 0.357 4.697 4.340 -0.000 0.000 0.274 79 R C -1.898 174.480 176.300 0.131 0.000 1.090 79 R CA -0.461 55.663 56.100 0.039 0.000 0.930 79 R CB 0.670 30.940 30.300 -0.049 0.000 1.223 79 R HN -0.201 nan 8.270 nan 0.000 0.441 80 K N 2.699 123.192 120.400 0.156 0.000 3.205 80 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 80 K C -1.313 175.419 176.600 0.220 0.000 1.160 80 K CA -0.428 55.961 56.287 0.171 0.000 0.995 80 K CB 0.368 32.931 32.500 0.106 0.000 1.041 80 K HN 0.422 nan 8.250 nan 0.000 0.507 81 H N -0.099 119.077 119.070 0.176 0.000 2.930 81 H HA 0.311 4.867 4.556 -0.000 0.000 0.371 81 H C -0.896 174.595 175.328 0.272 0.000 1.169 81 H CA -0.939 55.211 56.048 0.169 0.000 1.157 81 H CB 1.387 31.227 29.762 0.130 0.000 1.789 81 H HN 0.227 nan 8.280 nan 0.000 0.547 82 I N 5.079 125.853 120.570 0.339 0.000 2.775 82 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 82 I C -0.913 175.518 176.117 0.523 0.000 1.203 82 I CA 0.334 61.838 61.300 0.340 0.000 1.433 82 I CB -0.379 37.719 38.000 0.163 0.000 1.354 82 I HN 0.450 nan 8.210 nan 0.000 0.579 83 F N 4.149 124.263 119.950 0.274 0.000 2.654 83 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 83 F C -0.875 175.080 175.800 0.258 0.000 1.108 83 F CA -0.786 57.361 58.000 0.245 0.000 0.957 83 F CB 1.026 40.160 39.000 0.224 0.000 1.309 83 F HN 0.441 nan 8.300 nan 0.000 0.446 84 T N 0.155 114.911 114.554 0.336 0.000 2.867 84 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 84 T C -1.226 173.673 174.700 0.332 0.000 1.000 84 T CA -0.510 61.670 62.100 0.133 0.000 1.042 84 T CB 1.397 70.294 68.868 0.049 0.000 0.973 84 T HN 0.953 nan 8.240 nan 0.000 0.465 85 W N 1.674 123.082 121.300 0.179 0.000 2.683 85 W HA 0.606 5.266 4.660 -0.000 0.000 0.329 85 W C 0.456 177.012 176.519 0.060 0.000 1.037 85 W CA -1.333 56.138 57.345 0.210 0.000 1.232 85 W CB 1.357 30.992 29.460 0.291 0.000 1.390 85 W HN 0.703 nan 8.180 nan 0.000 0.465 86 S N 2.348 118.149 115.700 0.168 0.000 2.404 86 S HA 0.209 4.679 4.470 -0.000 0.000 0.223 86 S C 1.865 176.457 174.600 -0.014 0.000 1.040 86 S CA 1.922 60.104 58.200 -0.030 0.000 0.957 86 S CB -0.558 62.589 63.200 -0.088 0.000 0.826 86 S HN 1.334 nan 8.310 nan 0.000 0.491 87 G N 0.881 109.735 108.800 0.089 0.000 2.458 87 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.237 87 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.237 87 G C 0.876 175.885 174.900 0.181 0.000 1.113 87 G CA 0.841 45.847 45.100 -0.155 0.000 0.655 87 G HN 0.576 nan 8.290 nan 0.000 0.513 88 E N -0.313 119.953 120.200 0.110 0.000 2.045 88 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 88 E C 1.956 178.709 176.600 0.255 0.000 0.968 88 E CA 0.367 56.855 56.400 0.147 0.000 0.813 88 E CB -0.010 29.733 29.700 0.072 0.000 0.780 88 E HN 0.737 nan 8.360 nan 0.000 0.455 89 H N 0.071 119.205 119.070 0.105 0.000 2.489 89 H HA -0.054 4.502 4.556 -0.000 0.000 0.293 89 H C 1.354 176.766 175.328 0.141 0.000 1.066 89 H CA 0.928 57.039 56.048 0.106 0.000 1.305 89 H CB 0.327 30.146 29.762 0.095 0.000 1.386 89 H HN 0.271 nan 8.280 nan 0.000 0.551 90 E N 0.335 120.738 120.200 0.338 0.000 2.478 90 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 90 E C 1.939 178.686 176.600 0.245 0.000 1.045 90 E CA -0.182 56.408 56.400 0.316 0.000 0.868 90 E CB 0.248 30.241 29.700 0.489 0.000 0.885 90 E HN 0.354 nan 8.360 nan 0.000 0.505 91 R N 0.796 121.439 120.500 0.238 0.000 2.092 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 91 R C -0.603 175.759 176.300 0.103 0.000 1.119 91 R CA 1.012 57.213 56.100 0.168 0.000 0.970 91 R CB -0.549 29.850 30.300 0.164 0.000 0.864 91 R HN 0.072 nan 8.270 nan 0.000 0.440 92 P HA -0.090 nan 4.420 nan 0.000 0.214 92 P C 0.230 177.556 177.300 0.045 0.000 1.163 92 P CA 1.271 64.404 63.100 0.055 0.000 0.883 92 P CB -0.085 31.638 31.700 0.039 0.000 0.788 93 T N 0.993 115.580 114.554 0.055 0.000 2.640 93 T HA 0.114 4.464 4.350 -0.000 0.000 0.316 93 T C 0.709 175.424 174.700 0.025 0.000 1.036 93 T CA -0.466 61.658 62.100 0.039 0.000 1.009 93 T CB -0.405 68.494 68.868 0.052 0.000 1.017 93 T HN 0.070 nan 8.240 nan 0.000 0.530 94 L N 0.079 121.306 121.223 0.008 0.000 2.605 94 L HA 0.300 4.640 4.340 -0.000 0.000 0.296 94 L C -0.263 176.592 176.870 -0.025 0.000 1.255 94 L CA -0.250 54.584 54.840 -0.011 0.000 0.879 94 L CB -0.230 41.815 42.059 -0.024 0.000 1.124 94 L HN 0.763 nan 8.230 nan 0.000 0.507 95 S N 0.482 116.163 115.700 -0.032 0.000 2.354 95 S HA 0.354 4.824 4.470 -0.000 0.000 0.306 95 S C -0.532 174.047 174.600 -0.035 0.000 0.900 95 S CA -0.649 57.520 58.200 -0.051 0.000 0.921 95 S CB 1.231 64.411 63.200 -0.033 0.000 1.209 95 S HN 0.887 nan 8.310 nan 0.000 0.433 96 K N 1.791 122.163 120.400 -0.046 0.000 2.530 96 K HA 0.443 4.762 4.320 -0.000 0.000 0.218 96 K C 0.503 177.090 176.600 -0.022 0.000 1.064 96 K CA 0.381 56.652 56.287 -0.027 0.000 1.084 96 K CB -0.810 31.672 32.500 -0.029 0.000 1.392 96 K HN 0.368 nan 8.250 nan 0.000 0.465 97 D N 1.196 121.578 120.400 -0.030 0.000 2.363 97 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 97 D C 1.243 177.521 176.300 -0.037 0.000 1.020 97 D CA 0.435 54.429 54.000 -0.010 0.000 0.892 97 D CB 0.033 40.834 40.800 0.001 0.000 0.900 97 D HN 0.376 nan 8.370 nan 0.000 0.531 98 E N 0.784 120.929 120.200 -0.091 0.000 2.051 98 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 98 E C 2.062 178.599 176.600 -0.104 0.000 0.991 98 E CA 0.491 56.789 56.400 -0.169 0.000 0.799 98 E CB 0.042 29.612 29.700 -0.218 0.000 0.748 98 E HN 0.159 nan 8.360 nan 0.000 0.449 99 R N 0.716 121.194 120.500 -0.036 0.000 2.120 99 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 99 R C 2.188 178.531 176.300 0.070 0.000 1.123 99 R CA 1.197 57.316 56.100 0.032 0.000 0.975 99 R CB -0.117 30.204 30.300 0.036 0.000 0.866 99 R HN 0.124 nan 8.270 nan 0.000 0.446 100 A N 0.504 123.360 122.820 0.060 0.000 1.898 100 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 100 A C 1.890 179.544 177.584 0.116 0.000 1.181 100 A CA 1.049 53.138 52.037 0.086 0.000 0.620 100 A CB -0.728 18.325 19.000 0.087 0.000 0.819 100 A HN 0.488 nan 8.150 nan 0.000 0.442 101 F N -0.295 119.602 119.950 -0.087 0.000 2.025 101 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 101 F C 2.265 178.122 175.800 0.095 0.000 1.132 101 F CA 1.993 59.893 58.000 -0.167 0.000 1.191 101 F CB -0.827 37.934 39.000 -0.398 0.000 0.963 101 F HN 0.375 nan 8.300 nan 0.000 0.481 102 Y N 0.159 120.439 120.300 -0.032 0.000 2.241 102 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 102 Y C 2.257 178.082 175.900 -0.125 0.000 1.166 102 Y CA 0.814 58.861 58.100 -0.090 0.000 1.203 102 Y CB -0.395 38.127 38.460 0.103 0.000 0.977 102 Y HN 0.211 nan 8.280 nan 0.000 0.529 103 D N -1.317 119.145 120.400 0.103 0.000 2.085 103 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 103 D C 1.862 178.158 176.300 -0.006 0.000 0.981 103 D CA 1.372 55.394 54.000 0.037 0.000 0.834 103 D CB -0.511 40.317 40.800 0.047 0.000 0.992 103 D HN 0.370 nan 8.370 nan 0.000 0.457 104 H N -0.348 118.654 119.070 -0.113 0.000 2.422 104 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 104 H C 1.828 176.930 175.328 -0.376 0.000 1.098 104 H CA 1.124 57.102 56.048 -0.116 0.000 1.315 104 H CB 0.190 29.982 29.762 0.050 0.000 1.382 104 H HN 0.146 nan 8.280 nan 0.000 0.523 105 A N -0.470 122.028 122.820 -0.537 0.000 1.968 105 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 105 A C 2.477 179.767 177.584 -0.490 0.000 1.169 105 A CA 1.304 52.721 52.037 -1.033 0.000 0.638 105 A CB -0.698 17.802 19.000 -0.834 0.000 0.812 105 A HN 0.443 nan 8.150 nan 0.000 0.446 106 S N -0.072 115.472 115.700 -0.259 0.000 2.442 106 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 106 S C 1.136 175.629 174.600 -0.179 0.000 1.007 106 S CA 1.196 59.293 58.200 -0.172 0.000 0.965 106 S CB -0.549 62.586 63.200 -0.108 0.000 0.773 106 S HN 0.534 nan 8.310 nan 0.000 0.504 107 D N 0.061 120.348 120.400 -0.190 0.000 2.392 107 D HA 0.015 4.655 4.640 -0.000 0.000 0.228 107 D C -0.195 175.688 176.300 -0.695 0.000 1.003 107 D CA 0.642 54.412 54.000 -0.384 0.000 0.917 107 D CB -0.021 40.531 40.800 -0.413 0.000 0.890 107 D HN 0.489 nan 8.370 nan 0.000 0.532 108 F N -1.420 118.325 119.950 -0.341 0.000 2.811 108 F HA 0.293 4.820 4.527 -0.000 0.000 0.342 108 F C 1.605 177.255 175.800 -0.249 0.000 1.203 108 F CA -0.360 57.463 58.000 -0.294 0.000 1.173 108 F CB 0.815 39.570 39.000 -0.409 0.000 1.094 108 F HN -0.086 nan 8.300 nan 0.000 0.510 109 G N 0.973 109.721 108.800 -0.087 0.000 2.184 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 109 G C 0.340 175.175 174.900 -0.108 0.000 0.975 109 G CA 0.137 45.186 45.100 -0.085 0.000 0.642 109 G HN 0.354 nan 8.290 nan 0.000 0.536 110 I N 1.015 121.483 120.570 -0.171 0.000 2.243 110 I HA 0.374 4.544 4.170 -0.000 0.000 0.297 110 I C 1.399 177.491 176.117 -0.042 0.000 1.161 110 I CA -0.214 61.008 61.300 -0.129 0.000 1.298 110 I CB 0.656 38.472 38.000 -0.306 0.000 1.475 110 I HN 0.158 nan 8.210 nan 0.000 0.561 111 R N 2.985 123.456 120.500 -0.049 0.000 2.009 111 R HA 0.144 4.484 4.340 -0.000 0.000 0.206 111 R C 1.067 177.283 176.300 -0.139 0.000 1.356 111 R CA 0.702 56.750 56.100 -0.086 0.000 1.088 111 R CB 0.313 30.541 30.300 -0.118 0.000 0.959 111 R HN 0.685 nan 8.270 nan 0.000 0.469 112 S N -1.560 113.907 115.700 -0.388 0.000 2.786 112 S HA 0.868 5.338 4.470 -0.000 0.000 0.307 112 S C -0.031 173.618 174.600 -1.586 0.000 1.121 112 S CA -0.295 57.402 58.200 -0.838 0.000 0.975 112 S CB 2.071 64.975 63.200 -0.494 0.000 1.220 112 S HN 0.473 nan 8.310 nan 0.000 0.550 113 G N -0.789 106.895 108.800 -1.859 0.000 2.338 113 G HA2 0.461 4.421 3.960 -0.000 0.000 0.295 113 G HA3 0.461 4.421 3.960 -0.000 0.000 0.295 113 G C -1.990 172.318 174.900 -0.986 0.000 1.461 113 G CA -0.955 43.267 45.100 -1.464 0.000 0.817 113 G HN 0.807 nan 8.290 nan 0.000 0.556 114 I N 0.987 121.336 120.570 -0.368 0.000 2.389 114 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 114 I C -0.262 175.860 176.117 0.009 0.000 0.999 114 I CA -0.575 60.652 61.300 -0.121 0.000 1.129 114 I CB 2.295 40.320 38.000 0.041 0.000 1.288 114 I HN 0.328 nan 8.210 nan 0.000 0.444 115 T N 6.999 121.460 114.554 -0.156 0.000 2.829 115 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 115 T C -0.243 174.347 174.700 -0.184 0.000 0.999 115 T CA -0.367 61.599 62.100 -0.224 0.000 0.983 115 T CB 1.587 70.158 68.868 -0.494 0.000 0.968 115 T HN 0.294 nan 8.240 nan 0.000 0.446 116 I N 5.393 126.010 120.570 0.077 0.000 2.411 116 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 116 I C -2.524 173.702 176.117 0.182 0.000 1.012 116 I CA -2.394 59.002 61.300 0.159 0.000 1.119 116 I CB 2.203 40.327 38.000 0.206 0.000 1.261 116 I HN 0.320 nan 8.210 nan 0.000 0.448 117 P HA 0.567 nan 4.420 nan 0.000 0.296 117 P C -0.945 176.424 177.300 0.115 0.000 1.301 117 P CA -0.558 62.642 63.100 0.167 0.000 0.862 117 P CB 1.852 33.683 31.700 0.219 0.000 1.046 118 I N 1.586 122.199 120.570 0.071 0.000 2.730 118 I HA 0.335 4.505 4.170 -0.000 0.000 0.298 118 I C -0.040 176.077 176.117 0.001 0.000 1.089 118 I CA -0.928 60.390 61.300 0.029 0.000 1.041 118 I CB 2.182 40.191 38.000 0.014 0.000 1.235 118 I HN 0.099 nan 8.210 nan 0.000 0.423 119 K N 3.235 123.637 120.400 0.003 0.000 2.227 119 K HA 0.539 4.859 4.320 -0.000 0.000 0.280 119 K C -0.132 176.466 176.600 -0.003 0.000 1.041 119 K CA -0.359 55.932 56.287 0.007 0.000 0.905 119 K CB 1.187 33.693 32.500 0.009 0.000 1.068 119 K HN 0.794 nan 8.250 nan 0.000 0.470 120 T N -1.186 113.389 114.554 0.035 0.000 2.870 120 T HA 0.590 4.940 4.350 -0.000 0.000 0.277 120 T C 0.259 175.044 174.700 0.141 0.000 1.000 120 T CA -0.944 61.217 62.100 0.101 0.000 0.982 120 T CB 1.157 70.133 68.868 0.181 0.000 1.249 120 T HN 0.524 nan 8.240 nan 0.000 0.589 121 A N 0.591 123.533 122.820 0.203 0.000 2.583 121 A HA 0.257 4.577 4.320 -0.000 0.000 0.231 121 A C 0.770 178.361 177.584 0.012 0.000 1.065 121 A CA 0.476 52.584 52.037 0.118 0.000 0.760 121 A CB -1.465 17.629 19.000 0.158 0.000 1.001 121 A HN 1.172 nan 8.150 nan 0.000 0.509 122 N N -0.347 118.275 118.700 -0.130 0.000 2.716 122 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 122 N C 0.751 175.800 175.510 -0.768 0.000 1.033 122 N CA 1.507 54.327 53.050 -0.384 0.000 0.727 122 N CB -1.480 36.800 38.487 -0.345 0.000 0.950 122 N HN 2.091 nan 8.380 nan 0.000 0.541 123 G N -2.177 106.371 108.800 -0.419 0.000 2.225 123 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 123 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 123 G C 0.052 174.763 174.900 -0.315 0.000 1.024 123 G CA 0.584 45.477 45.100 -0.344 0.000 0.784 123 G HN 0.429 nan 8.290 nan 0.000 0.507 132 S N -0.205 115.524 115.700 0.049 0.000 2.607 132 S HA 0.554 5.024 4.470 -0.000 0.000 0.303 132 S C 0.293 174.860 174.600 -0.055 0.000 1.086 132 S CA 0.168 58.410 58.200 0.070 0.000 0.995 132 S CB 1.760 64.983 63.200 0.039 0.000 1.084 132 S HN 0.783 nan 8.310 nan 0.000 0.507 133 D N 1.519 121.882 120.400 -0.061 0.000 2.333 133 D HA 0.075 4.715 4.640 -0.000 0.000 0.208 133 D C -0.042 176.202 176.300 -0.094 0.000 0.984 133 D CA 0.299 54.251 54.000 -0.079 0.000 0.873 133 D CB 0.240 41.000 40.800 -0.068 0.000 0.935 133 D HN 0.477 nan 8.370 nan 0.000 0.521 134 K N 1.570 121.908 120.400 -0.104 0.000 2.336 134 K HA 0.019 4.339 4.320 -0.000 0.000 0.262 134 K C -1.382 175.146 176.600 -0.120 0.000 0.992 134 K CA -0.927 55.297 56.287 -0.105 0.000 0.927 134 K CB 0.585 33.020 32.500 -0.109 0.000 0.956 134 K HN 0.020 nan 8.250 nan 0.000 0.495 135 P HA -0.154 nan 4.420 nan 0.000 0.215 135 P C 0.427 177.627 177.300 -0.166 0.000 1.153 135 P CA 1.506 64.539 63.100 -0.111 0.000 0.853 135 P CB 0.080 31.732 31.700 -0.081 0.000 0.788 136 V N -2.956 116.850 119.914 -0.180 0.000 3.112 136 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 136 V C -0.814 175.177 176.094 -0.171 0.000 1.364 136 V CA -1.547 60.619 62.300 -0.224 0.000 1.058 136 V CB 2.026 33.673 31.823 -0.292 0.000 1.079 136 V HN 0.028 nan 8.190 nan 0.000 0.463 137 I N -1.384 119.095 120.570 -0.150 0.000 2.894 137 I HA 0.856 5.026 4.170 -0.000 0.000 0.302 137 I C -1.284 174.812 176.117 -0.033 0.000 1.188 137 I CA -0.368 60.881 61.300 -0.085 0.000 1.014 137 I CB 2.305 40.256 38.000 -0.081 0.000 1.242 137 I HN 0.812 nan 8.210 nan 0.000 0.430 144 D N 2.846 123.181 120.400 -0.109 0.000 2.358 144 D HA 0.392 5.032 4.640 -0.000 0.000 0.258 144 D C 0.843 177.075 176.300 -0.113 0.000 1.223 144 D CA 0.402 54.346 54.000 -0.093 0.000 0.886 144 D CB 1.877 42.605 40.800 -0.119 0.000 1.120 144 D HN 0.640 nan 8.370 nan 0.000 0.482 145 A N 3.635 126.389 122.820 -0.110 0.000 1.930 145 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 145 A C 2.265 179.725 177.584 -0.206 0.000 1.175 145 A CA 1.073 52.969 52.037 -0.235 0.000 0.627 145 A CB -0.390 18.252 19.000 -0.596 0.000 0.815 145 A HN 0.522 nan 8.150 nan 0.000 0.443 146 V N -0.190 119.634 119.914 -0.149 0.000 2.295 146 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 146 V C 3.074 179.102 176.094 -0.110 0.000 1.049 146 V CA 1.959 64.192 62.300 -0.111 0.000 1.024 146 V CB -1.178 30.599 31.823 -0.077 0.000 0.648 146 V HN 0.611 nan 8.190 nan 0.000 0.447 147 A N -0.022 122.723 122.820 -0.125 0.000 1.877 147 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 147 A C 2.439 179.924 177.584 -0.165 0.000 1.186 147 A CA 2.166 54.115 52.037 -0.147 0.000 0.620 147 A CB -0.890 18.001 19.000 -0.182 0.000 0.822 147 A HN 0.585 nan 8.150 nan 0.000 0.443 148 A N -0.161 122.554 122.820 -0.175 0.000 1.908 148 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 148 A C 2.497 180.020 177.584 -0.102 0.000 1.181 148 A CA 2.345 54.285 52.037 -0.162 0.000 0.627 148 A CB -0.997 17.931 19.000 -0.120 0.000 0.818 148 A HN 1.087 nan 8.150 nan 0.000 0.445 149 A N -0.292 122.475 122.820 -0.089 0.000 1.898 149 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 149 A C 2.525 180.079 177.584 -0.050 0.000 1.181 149 A CA 1.956 53.962 52.037 -0.053 0.000 0.620 149 A CB -1.069 17.896 19.000 -0.059 0.000 0.819 149 A HN 1.105 nan 8.150 nan 0.000 0.442 150 A N -0.773 122.005 122.820 -0.069 0.000 1.908 150 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 150 A C 2.313 179.856 177.584 -0.069 0.000 1.181 150 A CA 2.482 54.481 52.037 -0.063 0.000 0.627 150 A CB -1.278 17.678 19.000 -0.074 0.000 0.818 150 A HN 0.451 nan 8.150 nan 0.000 0.445 151 T N 0.536 115.031 114.554 -0.098 0.000 2.668 151 T HA -0.082 4.267 4.350 -0.000 0.000 0.262 151 T C 1.801 176.438 174.700 -0.105 0.000 1.045 151 T CA 1.404 63.433 62.100 -0.119 0.000 1.152 151 T CB -0.326 68.438 68.868 -0.173 0.000 0.864 151 T HN 0.312 nan 8.240 nan 0.000 0.419 152 I N 1.887 122.406 120.570 -0.085 0.000 2.315 152 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 152 I C 2.810 178.954 176.117 0.046 0.000 1.125 152 I CA 1.339 62.619 61.300 -0.034 0.000 1.392 152 I CB -1.953 36.081 38.000 0.056 0.000 1.065 152 I HN 0.333 nan 8.210 nan 0.000 0.424 153 G N 0.436 109.255 108.800 0.031 0.000 2.418 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 153 G C 1.554 176.495 174.900 0.068 0.000 1.158 153 G CA 0.285 45.426 45.100 0.067 0.000 0.771 153 G HN 0.467 nan 8.290 nan 0.000 0.545 154 Q N -0.265 119.537 119.800 0.004 0.000 2.079 154 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 154 Q C 2.606 178.590 176.000 -0.028 0.000 0.974 154 Q CA 0.732 56.524 55.803 -0.018 0.000 0.840 154 Q CB -0.163 28.545 28.738 -0.049 0.000 0.898 154 Q HN 0.365 nan 8.270 nan 0.000 0.430 155 I N 0.518 121.052 120.570 -0.059 0.000 2.226 155 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 155 I C 2.376 178.464 176.117 -0.049 0.000 1.100 155 I CA 1.687 62.921 61.300 -0.110 0.000 1.374 155 I CB -1.143 36.713 38.000 -0.239 0.000 1.057 155 I HN 0.296 nan 8.210 nan 0.000 0.413 156 H N 1.519 120.586 119.070 -0.006 0.000 2.352 156 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 156 H C 2.180 177.524 175.328 0.026 0.000 1.097 156 H CA 2.121 58.221 56.048 0.085 0.000 1.311 156 H CB 0.072 29.973 29.762 0.231 0.000 1.377 156 H HN 0.256 nan 8.280 nan 0.000 0.504 157 A N 1.156 123.989 122.820 0.023 0.000 1.883 157 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 157 A C 2.488 180.052 177.584 -0.032 0.000 1.186 157 A CA 1.632 53.654 52.037 -0.026 0.000 0.624 157 A CB -0.621 18.387 19.000 0.014 0.000 0.822 157 A HN 0.412 nan 8.150 nan 0.000 0.444 158 R N -0.343 120.127 120.500 -0.051 0.000 2.075 158 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 158 R C 2.021 178.252 176.300 -0.115 0.000 1.126 158 R CA 1.587 57.652 56.100 -0.058 0.000 0.963 158 R CB -0.467 29.792 30.300 -0.069 0.000 0.858 158 R HN 0.632 nan 8.270 nan 0.000 0.435 159 I N -0.326 120.122 120.570 -0.205 0.000 2.162 159 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 159 I C 2.598 178.575 176.117 -0.233 0.000 1.076 159 I CA 1.218 62.356 61.300 -0.270 0.000 1.353 159 I CB -0.469 37.198 38.000 -0.554 0.000 1.063 159 I HN 0.182 nan 8.210 nan 0.000 0.408 160 S N 0.967 116.477 115.700 -0.316 0.000 2.380 160 S HA -0.256 4.214 4.470 -0.000 0.000 0.217 160 S C 2.121 176.642 174.600 -0.132 0.000 1.036 160 S CA 1.619 59.636 58.200 -0.304 0.000 1.050 160 S CB -0.596 62.199 63.200 -0.675 0.000 1.016 160 S HN 0.364 nan 8.310 nan 0.000 0.419 161 F N 2.481 122.298 119.950 -0.221 0.000 2.120 161 F HA -0.024 4.502 4.527 -0.000 0.000 0.300 161 F C 1.994 177.738 175.800 -0.094 0.000 1.095 161 F CA 1.332 59.256 58.000 -0.126 0.000 1.249 161 F CB -0.565 38.378 39.000 -0.095 0.000 0.995 161 F HN 0.291 nan 8.300 nan 0.000 0.480 162 L N 1.476 122.593 121.223 -0.176 0.000 2.651 162 L HA -0.100 4.240 4.340 -0.000 0.000 0.236 162 L C 0.392 177.126 176.870 -0.228 0.000 1.173 162 L CA 1.184 55.886 54.840 -0.230 0.000 0.843 162 L CB -1.347 40.643 42.059 -0.114 0.000 0.964 162 L HN 0.338 nan 8.230 nan 0.000 0.454 163 R N 1.312 121.680 120.500 -0.221 0.000 3.146 163 R HA -0.145 4.195 4.340 -0.000 0.000 0.250 163 R C 0.234 176.472 176.300 -0.104 0.000 0.912 163 R CA 0.727 56.732 56.100 -0.157 0.000 0.633 163 R CB -1.904 28.288 30.300 -0.181 0.000 1.180 163 R HN 0.628 nan 8.270 nan 0.000 0.464 164 T N -2.882 111.621 114.554 -0.085 0.000 2.862 164 T HA 0.428 4.778 4.350 -0.000 0.000 0.276 164 T C 0.545 175.230 174.700 -0.025 0.000 0.974 164 T CA -0.670 61.398 62.100 -0.054 0.000 0.966 164 T CB 1.884 70.720 68.868 -0.054 0.000 1.072 164 T HN 0.099 nan 8.240 nan 0.000 0.538 165 T N 3.335 117.886 114.554 -0.005 0.000 2.795 165 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 165 T C -2.407 172.316 174.700 0.038 0.000 0.980 165 T CA -1.094 61.014 62.100 0.014 0.000 1.012 165 T CB 1.035 69.909 68.868 0.011 0.000 0.936 165 T HN 0.563 nan 8.240 nan 0.000 0.457 166 P HA 0.066 nan 4.420 nan 0.000 0.263 166 P C 0.703 178.043 177.300 0.067 0.000 1.195 166 P CA -0.083 63.063 63.100 0.076 0.000 0.762 166 P CB 0.477 32.222 31.700 0.075 0.000 0.799 167 T N 0.224 114.830 114.554 0.086 0.000 3.380 167 T HA 0.465 4.814 4.350 -0.000 0.000 0.250 167 T C 0.401 175.149 174.700 0.080 0.000 1.082 167 T CA 0.151 62.298 62.100 0.077 0.000 0.968 167 T CB -0.708 68.209 68.868 0.083 0.000 1.027 167 T HN 0.745 nan 8.240 nan 0.000 0.575 168 A N 0.932 123.791 122.820 0.064 0.000 2.586 168 A HA 0.539 4.859 4.320 -0.000 0.000 0.303 168 A C -1.346 176.178 177.584 -0.100 0.000 0.915 168 A CA -0.770 51.285 52.037 0.028 0.000 0.626 168 A CB 0.087 19.214 19.000 0.211 0.000 1.331 168 A HN 0.895 nan 8.150 nan 0.000 0.424 169 E N 1.158 121.119 120.200 -0.399 0.000 2.649 169 E HA 0.409 4.759 4.350 -0.000 0.000 0.308 169 E C -0.923 175.271 176.600 -0.677 0.000 1.017 169 E CA -0.382 55.737 56.400 -0.469 0.000 0.848 169 E CB 0.658 30.309 29.700 -0.082 0.000 1.240 169 E HN 1.027 nan 8.360 nan 0.000 0.421 170 D N 1.998 121.932 120.400 -0.778 0.000 2.567 170 D HA 0.007 4.647 4.640 -0.000 0.000 0.228 170 D C 0.141 176.269 176.300 -0.286 0.000 1.185 170 D CA 0.547 54.251 54.000 -0.493 0.000 0.874 170 D CB 0.571 41.246 40.800 -0.209 0.000 1.219 170 D HN 0.622 nan 8.370 nan 0.000 0.494 171 A N 1.035 123.755 122.820 -0.166 0.000 2.425 171 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 171 A C 0.103 177.650 177.584 -0.062 0.000 1.077 171 A CA 0.320 52.320 52.037 -0.062 0.000 0.781 171 A CB 0.405 19.417 19.000 0.020 0.000 1.020 171 A HN 1.072 nan 8.150 nan 0.000 0.494 172 A N 1.180 124.020 122.820 0.032 0.000 2.605 172 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 172 A C -1.076 176.611 177.584 0.172 0.000 1.062 172 A CA -0.197 51.818 52.037 -0.037 0.000 0.682 172 A CB 0.966 19.982 19.000 0.026 0.000 1.278 172 A HN 2.013 nan 8.150 nan 0.000 0.410 173 W N 0.001 121.337 121.300 0.061 0.000 3.161 173 W HA 0.626 5.286 4.660 -0.000 0.000 0.314 173 W C -2.839 173.770 176.519 0.150 0.000 1.245 173 W CA -0.859 56.529 57.345 0.072 0.000 1.191 173 W CB 0.864 30.314 29.460 -0.017 0.000 1.392 173 W HN 0.726 nan 8.180 nan 0.000 0.568 174 L N 2.875 124.327 121.223 0.382 0.000 2.409 174 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 174 L C -0.261 176.784 176.870 0.293 0.000 0.980 174 L CA -0.565 54.426 54.840 0.250 0.000 0.826 174 L CB 1.985 44.109 42.059 0.109 0.000 1.268 174 L HN 0.492 nan 8.230 nan 0.000 0.407 175 D N 3.935 124.513 120.400 0.295 0.000 2.329 175 D HA 0.244 4.884 4.640 -0.000 0.000 0.246 175 D C -1.704 174.623 176.300 0.046 0.000 1.111 175 D CA -1.583 52.522 54.000 0.176 0.000 0.941 175 D CB 0.763 41.669 40.800 0.176 0.000 1.169 175 D HN 0.193 nan 8.370 nan 0.000 0.441 176 P HA -0.312 nan 4.420 nan 0.000 0.217 176 P C 1.021 178.242 177.300 -0.131 0.000 1.158 176 P CA 1.496 64.568 63.100 -0.047 0.000 0.887 176 P CB 0.144 31.822 31.700 -0.036 0.000 0.792 177 K N 0.401 120.692 120.400 -0.182 0.000 1.991 177 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 177 K C 2.232 178.464 176.600 -0.614 0.000 1.049 177 K CA 1.533 57.554 56.287 -0.444 0.000 0.932 177 K CB -0.822 31.477 32.500 -0.335 0.000 0.717 177 K HN 0.348 nan 8.250 nan 0.000 0.441 178 E N 0.665 120.692 120.200 -0.289 0.000 2.033 178 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 178 E C 2.061 178.599 176.600 -0.103 0.000 1.011 178 E CA 1.444 57.756 56.400 -0.146 0.000 0.815 178 E CB -0.309 29.381 29.700 -0.016 0.000 0.755 178 E HN 0.336 nan 8.360 nan 0.000 0.451 179 A N 0.897 123.675 122.820 -0.071 0.000 1.986 179 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 179 A C 2.364 179.923 177.584 -0.042 0.000 1.171 179 A CA 2.167 54.179 52.037 -0.041 0.000 0.640 179 A CB -0.899 18.085 19.000 -0.027 0.000 0.811 179 A HN 0.223 nan 8.150 nan 0.000 0.451 180 T N -1.399 113.102 114.554 -0.087 0.000 2.851 180 T HA -0.049 4.301 4.350 -0.000 0.000 0.262 180 T C 1.754 176.601 174.700 0.245 0.000 1.043 180 T CA 1.423 63.525 62.100 0.003 0.000 1.140 180 T CB -0.350 68.519 68.868 0.000 0.000 0.872 180 T HN 0.546 nan 8.240 nan 0.000 0.446 181 Y N 0.927 121.313 120.300 0.143 0.000 2.200 181 Y HA 0.111 4.661 4.550 -0.000 0.000 0.290 181 Y C 2.173 178.166 175.900 0.156 0.000 1.137 181 Y CA -0.441 57.776 58.100 0.194 0.000 1.163 181 Y CB -1.283 37.238 38.460 0.103 0.000 0.988 181 Y HN 0.103 nan 8.280 nan 0.000 0.518 182 L N 0.459 121.816 121.223 0.224 0.000 2.083 182 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 182 L C 2.369 179.298 176.870 0.097 0.000 1.083 182 L CA 1.564 56.476 54.840 0.121 0.000 0.752 182 L CB -0.514 41.566 42.059 0.036 0.000 0.899 182 L HN 0.033 nan 8.230 nan 0.000 0.433 183 R N -2.044 118.493 120.500 0.061 0.000 2.120 183 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 183 R C 2.130 178.435 176.300 0.008 0.000 1.123 183 R CA 1.969 58.056 56.100 -0.022 0.000 0.975 183 R CB -0.443 29.783 30.300 -0.124 0.000 0.866 183 R HN 0.461 nan 8.270 nan 0.000 0.446 184 W N 0.537 121.873 121.300 0.061 0.000 2.407 184 W HA -0.118 4.542 4.660 0.000 0.000 0.305 184 W C 2.002 178.540 176.519 0.032 0.000 1.196 184 W CA 0.030 57.403 57.345 0.047 0.000 1.311 184 W CB -0.090 29.403 29.460 0.055 0.000 1.135 184 W HN -0.032 nan 8.180 nan 0.000 0.514 185 I N 0.675 121.421 120.570 0.294 0.000 2.185 185 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 185 I C 2.319 178.509 176.117 0.123 0.000 1.088 185 I CA 1.871 63.271 61.300 0.167 0.000 1.347 185 I CB -1.983 36.088 38.000 0.119 0.000 1.041 185 I HN -0.013 nan 8.210 nan 0.000 0.415 186 A N -0.215 122.665 122.820 0.100 0.000 2.248 186 A HA 0.049 4.369 4.320 -0.000 0.000 0.210 186 A C 1.558 179.179 177.584 0.063 0.000 1.174 186 A CA 0.676 52.748 52.037 0.058 0.000 0.750 186 A CB -0.487 18.528 19.000 0.025 0.000 0.780 186 A HN 0.276 nan 8.150 nan 0.000 0.478 187 V N -1.312 118.667 119.914 0.109 0.000 2.909 187 V HA 0.389 4.509 4.120 -0.000 0.000 0.362 187 V C 1.381 177.554 176.094 0.132 0.000 1.356 187 V CA 0.272 62.640 62.300 0.114 0.000 1.195 187 V CB -0.435 31.469 31.823 0.136 0.000 1.256 187 V HN 0.879 nan 8.190 nan 0.000 0.567 188 G N 0.977 109.839 108.800 0.103 0.000 2.166 188 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 188 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 188 G C 0.403 175.350 174.900 0.079 0.000 0.986 188 G CA 0.396 45.545 45.100 0.081 0.000 0.683 188 G HN 0.407 nan 8.290 nan 0.000 0.527 189 K N 1.019 121.487 120.400 0.113 0.000 2.258 189 K HA 0.465 4.785 4.320 -0.000 0.000 0.264 189 K C 1.236 177.847 176.600 0.017 0.000 1.007 189 K CA 0.517 56.833 56.287 0.049 0.000 0.941 189 K CB 0.799 33.322 32.500 0.039 0.000 0.966 189 K HN 0.527 nan 8.250 nan 0.000 0.480 193 E N 1.142 121.283 120.200 -0.099 0.000 2.051 193 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 193 E C 1.964 178.363 176.600 -0.334 0.000 0.991 193 E CA 1.452 57.738 56.400 -0.191 0.000 0.799 193 E CB 0.100 29.689 29.700 -0.185 0.000 0.748 193 E HN 0.324 nan 8.360 nan 0.000 0.449 194 I N 1.392 121.740 120.570 -0.370 0.000 2.099 194 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 194 I C 2.664 178.529 176.117 -0.420 0.000 1.066 194 I CA 1.142 62.119 61.300 -0.539 0.000 1.324 194 I CB -0.464 37.292 38.000 -0.406 0.000 1.037 194 I HN 0.086 nan 8.210 nan 0.000 0.401 195 A N 0.188 122.823 122.820 -0.308 0.000 1.948 195 A HA -0.350 3.970 4.320 -0.000 0.000 0.220 195 A C 1.947 179.437 177.584 -0.156 0.000 1.177 195 A CA 2.616 54.517 52.037 -0.225 0.000 0.636 195 A CB -0.881 18.047 19.000 -0.121 0.000 0.815 195 A HN 0.517 nan 8.150 nan 0.000 0.449 196 D N -1.047 119.258 120.400 -0.158 0.000 2.117 196 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 196 D C 1.846 178.065 176.300 -0.135 0.000 0.982 196 D CA 1.409 55.335 54.000 -0.123 0.000 0.828 196 D CB 0.043 40.773 40.800 -0.118 0.000 0.967 196 D HN 0.175 nan 8.370 nan 0.000 0.464 197 V N 0.754 120.530 119.914 -0.231 0.000 2.307 197 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 197 V C 1.993 178.054 176.094 -0.054 0.000 1.045 197 V CA 1.453 63.633 62.300 -0.200 0.000 1.024 197 V CB -0.470 31.058 31.823 -0.490 0.000 0.651 197 V HN 0.217 nan 8.190 nan 0.000 0.449 198 E N 0.357 120.524 120.200 -0.054 0.000 2.511 198 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 198 E C 1.553 178.182 176.600 0.048 0.000 1.066 198 E CA 0.732 57.184 56.400 0.086 0.000 0.871 198 E CB -0.260 29.542 29.700 0.169 0.000 0.863 198 E HN 0.681 nan 8.360 nan 0.000 0.520 199 G N 1.513 110.309 108.800 -0.007 0.000 2.333 199 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.296 199 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.296 199 G C 0.339 175.242 174.900 0.005 0.000 1.059 199 G CA 0.596 45.695 45.100 -0.001 0.000 1.050 199 G HN 0.246 nan 8.290 nan 0.000 0.508 200 V N -4.481 115.421 119.914 -0.020 0.000 3.156 200 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 200 V C 0.109 176.191 176.094 -0.021 0.000 1.234 200 V CA -2.024 60.272 62.300 -0.008 0.000 1.065 200 V CB 1.699 33.527 31.823 0.009 0.000 1.088 200 V HN 0.148 nan 8.190 nan 0.000 0.451 201 K N 0.699 121.097 120.400 -0.003 0.000 2.350 201 K HA 0.182 4.502 4.320 -0.000 0.000 0.279 201 K C 0.522 177.127 176.600 0.007 0.000 1.027 201 K CA 0.095 56.394 56.287 0.020 0.000 0.969 201 K CB 0.550 33.069 32.500 0.032 0.000 0.954 201 K HN 0.941 nan 8.250 nan 0.000 0.474 202 Y N 4.379 124.640 120.300 -0.065 0.000 2.069 202 Y HA -0.389 4.161 4.550 -0.000 0.000 0.278 202 Y C 1.388 177.252 175.900 -0.061 0.000 1.175 202 Y CA 2.118 60.171 58.100 -0.078 0.000 1.134 202 Y CB -0.091 38.333 38.460 -0.060 0.000 0.965 202 Y HN 0.619 nan 8.280 nan 0.000 0.498 203 N N 0.184 118.882 118.700 -0.003 0.000 2.348 203 N HA -0.171 4.568 4.740 -0.000 0.000 0.185 203 N C 2.014 177.462 175.510 -0.103 0.000 1.019 203 N CA 1.438 54.445 53.050 -0.072 0.000 0.880 203 N CB -0.454 38.076 38.487 0.072 0.000 0.965 203 N HN 0.645 nan 8.380 nan 0.000 0.437 204 S N 0.225 115.878 115.700 -0.077 0.000 2.345 204 S HA -0.040 4.430 4.470 -0.000 0.000 0.219 204 S C 2.236 176.822 174.600 -0.024 0.000 1.031 204 S CA 0.862 59.055 58.200 -0.012 0.000 0.984 204 S CB -0.789 62.431 63.200 0.033 0.000 0.874 204 S HN 0.003 nan 8.310 nan 0.000 0.451 205 V N 2.616 122.406 119.914 -0.208 0.000 2.287 205 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 205 V C 3.010 178.989 176.094 -0.192 0.000 1.053 205 V CA 2.121 64.225 62.300 -0.326 0.000 1.027 205 V CB -0.922 30.548 31.823 -0.588 0.000 0.646 205 V HN 0.456 nan 8.190 nan 0.000 0.447 206 R N -0.037 120.241 120.500 -0.370 0.000 2.113 206 R HA -0.188 4.151 4.340 -0.000 0.000 0.231 206 R C 2.287 178.522 176.300 -0.109 0.000 1.129 206 R CA 2.380 58.290 56.100 -0.317 0.000 0.915 206 R CB -0.734 29.292 30.300 -0.456 0.000 0.837 206 R HN 0.417 nan 8.270 nan 0.000 0.430 207 V N 1.486 121.358 119.914 -0.070 0.000 2.324 207 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 207 V C 2.396 178.509 176.094 0.031 0.000 1.060 207 V CA 2.060 64.356 62.300 -0.006 0.000 1.042 207 V CB -0.511 31.318 31.823 0.009 0.000 0.650 207 V HN 0.301 nan 8.190 nan 0.000 0.450 208 K N 0.141 120.584 120.400 0.072 0.000 1.969 208 K HA -0.111 4.209 4.320 -0.000 0.000 0.216 208 K C 1.991 178.647 176.600 0.093 0.000 1.048 208 K CA 1.711 58.067 56.287 0.115 0.000 0.948 208 K CB -0.745 31.901 32.500 0.244 0.000 0.726 208 K HN 0.327 nan 8.250 nan 0.000 0.442 209 L N 0.736 122.031 121.223 0.120 0.000 2.042 209 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 209 L C 2.705 179.601 176.870 0.042 0.000 1.076 209 L CA 1.613 56.503 54.840 0.084 0.000 0.749 209 L CB -0.537 41.573 42.059 0.084 0.000 0.893 209 L HN 0.324 nan 8.230 nan 0.000 0.432 210 R N 0.547 121.062 120.500 0.025 0.000 2.103 210 R HA -0.263 4.077 4.340 -0.000 0.000 0.242 210 R C 2.016 178.327 176.300 0.019 0.000 1.142 210 R CA 2.114 58.224 56.100 0.016 0.000 0.960 210 R CB -0.191 30.112 30.300 0.005 0.000 0.858 210 R HN 0.264 nan 8.270 nan 0.000 0.439 211 E N 0.714 120.926 120.200 0.021 0.000 2.051 211 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 211 E C 0.691 177.288 176.600 -0.004 0.000 0.991 211 E CA 1.242 57.648 56.400 0.011 0.000 0.799 211 E CB -0.359 29.355 29.700 0.022 0.000 0.748 211 E HN 0.509 nan 8.360 nan 0.000 0.449 215 R N 0.191 120.616 120.500 -0.125 0.000 2.073 215 R HA -0.005 4.334 4.340 -0.000 0.000 0.234 215 R C 1.318 177.367 176.300 -0.418 0.000 1.134 215 R CA 2.167 58.074 56.100 -0.322 0.000 0.952 215 R CB -0.197 29.773 30.300 -0.550 0.000 0.850 215 R HN 0.145 nan 8.270 nan 0.000 0.433 216 F N 0.429 120.254 119.950 -0.209 0.000 2.743 216 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 216 F C 0.119 175.842 175.800 -0.129 0.000 1.131 216 F CA 0.592 58.473 58.000 -0.199 0.000 1.426 216 F CB 0.032 38.889 39.000 -0.239 0.000 1.116 216 F HN 0.127 nan 8.300 nan 0.000 0.583 217 D N 0.828 121.260 120.400 0.055 0.000 3.187 217 D HA -0.127 4.513 4.640 -0.000 0.000 0.244 217 D C -0.940 175.382 176.300 0.037 0.000 1.114 217 D CA 0.632 54.666 54.000 0.058 0.000 0.920 217 D CB -0.739 40.122 40.800 0.102 0.000 0.970 217 D HN 0.157 nan 8.370 nan 0.000 0.418 218 V N -0.174 119.730 119.914 -0.017 0.000 3.007 218 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 218 V C 0.985 177.098 176.094 0.032 0.000 1.120 218 V CA -0.942 61.315 62.300 -0.072 0.000 0.980 218 V CB 2.156 33.754 31.823 -0.375 0.000 1.033 218 V HN 0.163 nan 8.190 nan 0.000 0.429 219 R N 1.509 122.072 120.500 0.105 0.000 2.334 219 R HA 0.343 4.683 4.340 -0.000 0.000 0.216 219 R C 0.331 176.677 176.300 0.077 0.000 0.905 219 R CA 0.771 56.918 56.100 0.078 0.000 1.064 219 R CB 0.543 30.884 30.300 0.068 0.000 1.046 219 R HN 0.975 nan 8.270 nan 0.000 0.508 220 S N -0.685 115.076 115.700 0.101 0.000 2.533 220 S HA 0.173 4.643 4.470 -0.000 0.000 0.271 220 S C 0.559 175.206 174.600 0.077 0.000 1.143 220 S CA -1.072 57.178 58.200 0.082 0.000 0.891 220 S CB 2.294 65.542 63.200 0.081 0.000 1.105 220 S HN 0.178 nan 8.310 nan 0.000 0.468 221 K N 1.896 122.327 120.400 0.052 0.000 2.059 221 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 221 K C 2.046 178.675 176.600 0.048 0.000 1.050 221 K CA 1.887 58.198 56.287 0.040 0.000 0.927 221 K CB -1.085 31.439 32.500 0.039 0.000 0.714 221 K HN 0.709 nan 8.250 nan 0.000 0.447 222 A N 1.904 124.759 122.820 0.059 0.000 1.873 222 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 222 A C 2.295 179.937 177.584 0.097 0.000 1.193 222 A CA 2.049 54.121 52.037 0.059 0.000 0.629 222 A CB -1.184 17.843 19.000 0.045 0.000 0.826 222 A HN 0.617 nan 8.150 nan 0.000 0.447 223 H N -0.313 118.755 119.070 -0.004 0.000 2.319 223 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 223 H C 1.937 177.231 175.328 -0.055 0.000 1.097 223 H CA 2.005 58.049 56.048 -0.007 0.000 1.285 223 H CB -0.651 29.116 29.762 0.009 0.000 1.368 223 H HN 0.327 nan 8.280 nan 0.000 0.495 224 L N 0.391 121.623 121.223 0.015 0.000 1.989 224 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 224 L C 2.845 179.624 176.870 -0.151 0.000 1.071 224 L CA 2.923 57.666 54.840 -0.161 0.000 0.749 224 L CB -1.413 40.574 42.059 -0.120 0.000 0.890 224 L HN 0.560 nan 8.230 nan 0.000 0.431 225 T N -2.266 112.256 114.554 -0.055 0.000 2.821 225 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 225 T C 1.914 176.593 174.700 -0.035 0.000 1.046 225 T CA 1.291 63.362 62.100 -0.048 0.000 1.139 225 T CB -0.641 68.223 68.868 -0.005 0.000 0.871 225 T HN 0.421 nan 8.240 nan 0.000 0.454 226 A N 1.450 124.278 122.820 0.013 0.000 1.908 226 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 226 A C 2.353 179.948 177.584 0.017 0.000 1.181 226 A CA 1.766 53.825 52.037 0.037 0.000 0.627 226 A CB -1.068 17.982 19.000 0.084 0.000 0.818 226 A HN 0.507 nan 8.150 nan 0.000 0.445 227 L N -0.387 120.830 121.223 -0.009 0.000 1.994 227 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 227 L C 2.861 179.631 176.870 -0.166 0.000 1.071 227 L CA 2.167 56.956 54.840 -0.086 0.000 0.745 227 L CB -1.028 40.885 42.059 -0.243 0.000 0.892 227 L HN 0.385 nan 8.230 nan 0.000 0.431 228 A N -0.173 122.496 122.820 -0.251 0.000 1.859 228 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 228 A C 2.288 179.810 177.584 -0.103 0.000 1.198 228 A CA 2.482 54.388 52.037 -0.218 0.000 0.629 228 A CB -1.093 17.786 19.000 -0.202 0.000 0.830 228 A HN 0.497 nan 8.150 nan 0.000 0.446 229 I N -1.208 119.321 120.570 -0.069 0.000 2.264 229 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 229 I C 2.789 178.894 176.117 -0.020 0.000 1.111 229 I CA 1.531 62.809 61.300 -0.036 0.000 1.382 229 I CB -0.336 37.650 38.000 -0.023 0.000 1.060 229 I HN 0.317 nan 8.210 nan 0.000 0.418 230 R N 0.549 121.043 120.500 -0.010 0.000 2.119 230 R HA 0.006 4.346 4.340 -0.000 0.000 0.222 230 R C 1.482 177.797 176.300 0.024 0.000 1.088 230 R CA 0.723 56.832 56.100 0.016 0.000 0.984 230 R CB -0.027 30.300 30.300 0.045 0.000 0.884 230 R HN 0.326 nan 8.270 nan 0.000 0.447 231 R N 1.056 121.559 120.500 0.006 0.000 2.568 231 R HA 0.143 4.483 4.340 -0.000 0.000 0.288 231 R C -0.165 176.131 176.300 -0.007 0.000 1.077 231 R CA -0.078 56.027 56.100 0.007 0.000 1.102 231 R CB 0.194 30.475 30.300 -0.032 0.000 1.278 231 R HN 0.059 nan 8.270 nan 0.000 0.560 232 K N 0.593 120.988 120.400 -0.009 0.000 2.914 232 K HA -0.213 4.107 4.320 -0.000 0.000 0.253 232 K C 0.635 177.229 176.600 -0.010 0.000 0.986 232 K CA 0.568 56.848 56.287 -0.010 0.000 0.730 232 K CB -1.280 31.218 32.500 -0.003 0.000 1.228 232 K HN 0.396 nan 8.250 nan 0.000 0.483 233 L N 0.210 121.421 121.223 -0.020 0.000 2.622 233 L HA 0.061 4.400 4.340 -0.000 0.000 0.233 233 L C 1.359 178.220 176.870 -0.014 0.000 1.156 233 L CA 0.743 55.580 54.840 -0.006 0.000 0.866 233 L CB -0.466 41.580 42.059 -0.022 0.000 0.980 233 L HN 0.379 nan 8.230 nan 0.000 0.448 234 I N 0.000 120.554 120.570 -0.027 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 234 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 234 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494