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 3nt9_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDEAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.626 176.600 0.043 0.000 1.382 3 E CA 0.000 56.427 56.400 0.044 0.000 0.976 3 E CB 0.000 29.748 29.700 0.081 0.000 0.812 4 L N 1.003 122.253 121.223 0.045 0.000 2.191 4 L HA 0.026 4.362 4.340 -0.007 0.000 0.212 4 L C 0.904 177.748 176.870 -0.043 0.000 1.103 4 L CA 0.802 55.651 54.840 0.015 0.000 0.769 4 L CB -0.146 41.941 42.059 0.047 0.000 0.908 4 L HN 0.393 nan 8.230 nan 0.000 0.438 5 I N 1.150 121.710 120.570 -0.017 0.000 2.297 5 I HA 0.169 4.335 4.170 -0.007 0.000 0.291 5 I C 0.373 176.568 176.117 0.131 0.000 1.033 5 I CA -0.141 61.125 61.300 -0.057 0.000 1.253 5 I CB 0.817 38.731 38.000 -0.142 0.000 1.396 5 I HN 0.076 nan 8.210 nan 0.000 0.476 6 K N 3.818 124.265 120.400 0.078 0.000 2.179 6 K HA 0.181 4.497 4.320 -0.007 0.000 0.238 6 K C 1.023 177.754 176.600 0.220 0.000 1.033 6 K CA -0.522 55.841 56.287 0.127 0.000 0.926 6 K CB 1.200 33.737 32.500 0.062 0.000 1.151 6 K HN 0.435 nan 8.250 nan 0.000 0.492 7 E N 0.876 121.173 120.200 0.161 0.000 2.110 7 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 7 E C -0.388 176.307 176.600 0.160 0.000 0.988 7 E CA 1.267 57.775 56.400 0.180 0.000 0.804 7 E CB 0.223 29.969 29.700 0.076 0.000 0.745 7 E HN 0.378 nan 8.360 nan 0.000 0.458 8 N N 0.631 119.399 118.700 0.114 0.000 2.354 8 N HA 0.225 4.961 4.740 -0.007 0.000 0.287 8 N C -0.888 174.679 175.510 0.096 0.000 1.016 8 N CA -0.453 52.658 53.050 0.103 0.000 0.871 8 N CB 1.603 40.133 38.487 0.071 0.000 1.299 8 N HN 0.049 nan 8.380 nan 0.000 0.482 9 M N 1.199 120.874 119.600 0.125 0.000 2.591 9 M HA 0.378 4.854 4.480 -0.007 0.000 0.306 9 M C -0.466 175.902 176.300 0.114 0.000 1.190 9 M CA -0.429 54.951 55.300 0.133 0.000 0.889 9 M CB 2.019 34.660 32.600 0.068 0.000 1.728 9 M HN 0.383 nan 8.290 nan 0.000 0.458 10 H N 2.392 121.537 119.070 0.125 0.000 2.573 10 H HA 0.732 5.283 4.556 -0.009 0.000 0.351 10 H C -0.748 174.599 175.328 0.032 0.000 1.163 10 H CA -0.389 55.699 56.048 0.067 0.000 1.205 10 H CB 2.237 32.011 29.762 0.021 0.000 1.605 10 H HN 0.608 nan 8.280 nan 0.000 0.525 11 M N 1.173 120.815 119.600 0.070 0.000 2.464 11 M HA 0.571 5.047 4.480 -0.007 0.000 0.308 11 M C -1.472 174.746 176.300 -0.136 0.000 1.127 11 M CA -0.964 54.263 55.300 -0.122 0.000 0.913 11 M CB 2.987 35.439 32.600 -0.247 0.000 1.689 11 M HN 0.234 nan 8.290 nan 0.000 0.445 12 K N 2.369 122.634 120.400 -0.224 0.000 2.375 12 K HA 0.842 5.158 4.320 -0.007 0.000 0.249 12 K C -1.704 174.712 176.600 -0.307 0.000 0.942 12 K CA -0.758 55.392 56.287 -0.228 0.000 0.806 12 K CB 3.401 35.798 32.500 -0.172 0.000 1.227 12 K HN 0.804 nan 8.250 nan 0.000 0.430 13 L N 2.053 123.067 121.223 -0.348 0.000 2.409 13 L HA 0.567 4.903 4.340 -0.007 0.000 0.262 13 L C -1.898 174.699 176.870 -0.455 0.000 0.992 13 L CA -0.661 54.075 54.840 -0.174 0.000 0.817 13 L CB 1.417 43.609 42.059 0.222 0.000 1.350 13 L HN 0.608 nan 8.230 nan 0.000 0.411 14 Y N 4.777 125.176 120.300 0.166 0.000 2.391 14 Y HA 0.652 5.196 4.550 -0.011 0.000 0.341 14 Y C -0.153 175.805 175.900 0.098 0.000 0.965 14 Y CA -0.660 57.516 58.100 0.126 0.000 1.067 14 Y CB 2.030 40.538 38.460 0.080 0.000 1.199 14 Y HN 0.527 nan 8.280 nan 0.000 0.450 15 M N 4.542 124.271 119.600 0.215 0.000 2.326 15 M HA 0.549 5.025 4.480 -0.007 0.000 0.292 15 M C -1.750 174.550 176.300 -0.001 0.000 1.081 15 M CA -0.278 55.074 55.300 0.086 0.000 0.919 15 M CB 2.494 35.141 32.600 0.077 0.000 1.634 15 M HN 0.903 nan 8.290 nan 0.000 0.451 16 E N 3.520 123.633 120.200 -0.145 0.000 2.413 16 E HA 0.922 5.268 4.350 -0.007 0.000 0.277 16 E C -0.991 175.302 176.600 -0.511 0.000 0.958 16 E CA -0.946 55.231 56.400 -0.371 0.000 0.779 16 E CB 2.516 32.117 29.700 -0.165 0.000 1.278 16 E HN 0.927 nan 8.360 nan 0.000 0.456 17 G N 0.465 108.729 108.800 -0.894 0.000 2.360 17 G HA2 0.464 4.420 3.960 -0.007 0.000 0.276 17 G HA3 0.464 4.420 3.960 -0.007 0.000 0.276 17 G C -1.188 173.369 174.900 -0.572 0.000 1.256 17 G CA -0.130 44.638 45.100 -0.553 0.000 0.890 17 G HN 1.027 nan 8.290 nan 0.000 0.486 18 T N -2.675 111.807 114.554 -0.119 0.000 2.912 18 T HA 0.716 5.062 4.350 -0.007 0.000 0.299 18 T C -1.284 173.521 174.700 0.175 0.000 1.052 18 T CA -0.705 61.471 62.100 0.128 0.000 0.996 18 T CB 1.968 70.915 68.868 0.131 0.000 1.070 18 T HN 1.154 nan 8.240 nan 0.000 0.465 19 V N 2.879 122.892 119.914 0.166 0.000 2.531 19 V HA 0.450 4.566 4.120 -0.007 0.000 0.301 19 V C -0.056 176.064 176.094 0.042 0.000 1.034 19 V CA -0.999 61.223 62.300 -0.130 0.000 0.865 19 V CB 1.231 32.484 31.823 -0.951 0.000 0.995 19 V HN 1.076 nan 8.190 nan 0.000 0.424 20 N N 4.481 123.238 118.700 0.095 0.000 2.708 20 N HA -0.229 4.507 4.740 -0.007 0.000 0.251 20 N C 0.821 176.336 175.510 0.008 0.000 1.017 20 N CA 1.246 54.369 53.050 0.122 0.000 0.742 20 N CB -1.020 37.591 38.487 0.206 0.000 0.943 20 N HN 0.873 nan 8.380 nan 0.000 0.539 21 N N -1.493 117.214 118.700 0.011 0.000 2.828 21 N HA -0.227 4.509 4.740 -0.007 0.000 0.248 21 N C -1.359 174.082 175.510 -0.116 0.000 1.044 21 N CA 0.907 53.923 53.050 -0.056 0.000 0.851 21 N CB -0.895 37.529 38.487 -0.106 0.000 1.136 21 N HN 0.570 nan 8.380 nan 0.000 0.572 22 H N 0.800 119.983 119.070 0.188 0.000 2.690 22 H HA 0.108 4.659 4.556 -0.007 0.000 0.289 22 H C 0.413 175.957 175.328 0.360 0.000 1.089 22 H CA -0.209 55.995 56.048 0.261 0.000 1.299 22 H CB 0.426 30.367 29.762 0.300 0.000 1.405 22 H HN 0.214 nan 8.280 nan 0.000 0.463 23 H N 4.887 124.134 119.070 0.295 0.000 2.707 23 H HA 0.153 4.705 4.556 -0.008 0.000 0.359 23 H C -0.608 174.948 175.328 0.380 0.000 1.113 23 H CA 0.087 56.274 56.048 0.232 0.000 1.422 23 H CB 0.515 30.336 29.762 0.098 0.000 1.443 23 H HN 0.556 nan 8.280 nan 0.000 0.591 24 F N 1.023 120.640 119.950 -0.555 0.000 2.713 24 F HA 0.575 5.099 4.527 -0.006 0.000 0.311 24 F C -1.920 173.687 175.800 -0.321 0.000 1.141 24 F CA -1.173 56.667 58.000 -0.266 0.000 0.939 24 F CB 1.358 40.358 39.000 -0.001 0.000 1.325 24 F HN 0.276 nan 8.300 nan 0.000 0.453 25 K N 1.457 121.887 120.400 0.049 0.000 2.426 25 K HA 0.760 5.076 4.320 -0.007 0.000 0.251 25 K C -1.898 174.870 176.600 0.279 0.000 0.941 25 K CA -0.753 55.571 56.287 0.062 0.000 0.808 25 K CB 2.386 34.943 32.500 0.095 0.000 1.265 25 K HN 0.830 nan 8.250 nan 0.000 0.432 26 C N 1.151 120.625 119.300 0.291 0.000 2.712 26 C HA 0.656 5.112 4.460 -0.007 0.000 0.308 26 C C -0.098 175.066 174.990 0.290 0.000 1.201 26 C CA -0.581 58.652 59.018 0.357 0.000 1.554 26 C CB 1.736 29.806 27.740 0.550 0.000 2.117 26 C HN 0.936 nan 8.230 nan 0.000 0.480 27 T N -0.164 114.530 114.554 0.233 0.000 2.916 27 T HA 0.918 5.264 4.350 -0.007 0.000 0.292 27 T C -0.577 174.188 174.700 0.109 0.000 1.055 27 T CA -0.427 61.746 62.100 0.122 0.000 1.009 27 T CB 1.748 70.658 68.868 0.070 0.000 1.118 27 T HN 1.078 nan 8.240 nan 0.000 0.497 28 S N 0.302 116.016 115.700 0.023 0.000 2.570 28 S HA 0.782 5.248 4.470 -0.007 0.000 0.270 28 S C -1.836 172.738 174.600 -0.042 0.000 1.149 28 S CA -1.085 57.123 58.200 0.013 0.000 0.837 28 S CB 1.859 65.081 63.200 0.037 0.000 1.124 28 S HN 0.965 nan 8.310 nan 0.000 0.465 29 E N 0.165 120.355 120.200 -0.018 0.000 2.343 29 E HA 0.879 5.225 4.350 -0.007 0.000 0.270 29 E C 0.012 176.609 176.600 -0.005 0.000 0.895 29 E CA -0.922 55.468 56.400 -0.017 0.000 0.767 29 E CB 1.491 31.194 29.700 0.005 0.000 1.248 29 E HN 0.987 nan 8.360 nan 0.000 0.440 30 G N 0.409 109.198 108.800 -0.017 0.000 2.749 30 G HA2 0.682 4.638 3.960 -0.007 0.000 0.300 30 G HA3 0.682 4.638 3.960 -0.007 0.000 0.300 30 G C -1.394 173.438 174.900 -0.113 0.000 1.352 30 G CA -0.875 44.190 45.100 -0.059 0.000 0.789 30 G HN 0.493 nan 8.290 nan 0.000 0.509 31 E N -1.822 118.238 120.200 -0.233 0.000 2.433 31 E HA 0.790 5.136 4.350 -0.007 0.000 0.278 31 E C -0.177 176.230 176.600 -0.322 0.000 0.976 31 E CA -0.560 55.620 56.400 -0.366 0.000 0.793 31 E CB 1.651 31.020 29.700 -0.552 0.000 1.311 31 E HN 1.301 nan 8.360 nan 0.000 0.460 32 G N -0.071 108.616 108.800 -0.189 0.000 2.495 32 G HA2 0.535 4.491 3.960 -0.007 0.000 0.294 32 G HA3 0.535 4.491 3.960 -0.007 0.000 0.294 32 G C -1.539 173.530 174.900 0.282 0.000 1.397 32 G CA -1.149 43.915 45.100 -0.060 0.000 0.790 32 G HN 0.300 nan 8.290 nan 0.000 0.486 33 K N 1.339 121.903 120.400 0.273 0.000 2.404 33 K HA 0.326 4.642 4.320 -0.007 0.000 0.257 33 K C -2.052 174.698 176.600 0.251 0.000 1.026 33 K CA -1.629 54.803 56.287 0.242 0.000 0.951 33 K CB 2.833 35.431 32.500 0.163 0.000 1.203 33 K HN 0.056 nan 8.250 nan 0.000 0.446 34 P HA -0.101 nan 4.420 nan 0.000 0.226 34 P C 0.199 177.350 177.300 -0.249 0.000 1.153 34 P CA 1.007 63.977 63.100 -0.216 0.000 0.777 34 P CB 0.123 31.435 31.700 -0.646 0.000 0.794 35 Y N -0.592 119.735 120.300 0.044 0.000 2.509 35 Y HA 0.107 4.653 4.550 -0.006 0.000 0.270 35 Y C 2.049 177.984 175.900 0.058 0.000 1.103 35 Y CA 0.530 58.658 58.100 0.047 0.000 1.278 35 Y CB -0.209 38.269 38.460 0.028 0.000 1.087 35 Y HN -0.003 nan 8.280 nan 0.000 0.542 36 E N -0.693 119.616 120.200 0.182 0.000 2.447 36 E HA 0.143 4.489 4.350 -0.007 0.000 0.195 36 E C 1.318 177.976 176.600 0.095 0.000 1.028 36 E CA 0.577 57.053 56.400 0.127 0.000 0.876 36 E CB 0.267 30.038 29.700 0.119 0.000 0.885 36 E HN 0.459 nan 8.360 nan 0.000 0.500 37 G N 2.586 111.447 108.800 0.101 0.000 2.137 37 G HA2 -0.257 3.700 3.960 -0.007 0.000 0.237 37 G HA3 -0.257 3.700 3.960 -0.007 0.000 0.237 37 G C 0.299 175.225 174.900 0.044 0.000 1.002 37 G CA 0.586 45.729 45.100 0.073 0.000 0.702 37 G HN 0.320 nan 8.290 nan 0.000 0.515 38 T N -2.252 112.344 114.554 0.070 0.000 2.885 38 T HA 0.796 5.142 4.350 -0.007 0.000 0.285 38 T C -0.572 174.073 174.700 -0.091 0.000 1.019 38 T CA 0.118 62.203 62.100 -0.026 0.000 1.010 38 T CB 2.439 71.361 68.868 0.089 0.000 1.022 38 T HN 1.331 nan 8.240 nan 0.000 0.466 39 Q N 0.195 119.807 119.800 -0.314 0.000 2.527 39 Q HA 0.630 4.966 4.340 -0.007 0.000 0.280 39 Q C -1.764 174.053 176.000 -0.305 0.000 0.977 39 Q CA -1.047 54.517 55.803 -0.399 0.000 0.837 39 Q CB 1.668 30.014 28.738 -0.653 0.000 1.454 39 Q HN 0.579 nan 8.270 nan 0.000 0.387 40 T N 2.496 116.930 114.554 -0.200 0.000 2.886 40 T HA 0.666 5.012 4.350 -0.007 0.000 0.292 40 T C -0.708 173.922 174.700 -0.118 0.000 1.012 40 T CA -0.660 61.395 62.100 -0.074 0.000 0.982 40 T CB 1.088 69.967 68.868 0.018 0.000 1.018 40 T HN 0.515 nan 8.240 nan 0.000 0.451 41 M N 2.552 122.093 119.600 -0.098 0.000 2.395 41 M HA 0.518 4.994 4.480 -0.007 0.000 0.307 41 M C -0.474 175.745 176.300 -0.135 0.000 1.091 41 M CA -0.765 54.474 55.300 -0.102 0.000 0.919 41 M CB 2.816 35.356 32.600 -0.099 0.000 1.662 41 M HN 0.272 nan 8.290 nan 0.000 0.440 42 R N 2.597 123.048 120.500 -0.083 0.000 2.246 42 R HA 0.693 5.029 4.340 -0.007 0.000 0.332 42 R C -1.085 175.174 176.300 -0.069 0.000 0.974 42 R CA -0.225 55.839 56.100 -0.061 0.000 0.837 42 R CB 1.093 31.496 30.300 0.171 0.000 1.145 42 R HN 0.610 nan 8.270 nan 0.000 0.467 43 I N 2.366 122.794 120.570 -0.238 0.000 2.493 43 I HA 0.380 4.546 4.170 -0.007 0.000 0.298 43 I C -0.182 175.921 176.117 -0.024 0.000 0.998 43 I CA -0.786 60.414 61.300 -0.166 0.000 1.137 43 I CB 1.949 39.713 38.000 -0.393 0.000 1.310 43 I HN 0.280 nan 8.210 nan 0.000 0.445 44 K N 4.457 124.917 120.400 0.100 0.000 2.426 44 K HA 0.526 4.842 4.320 -0.007 0.000 0.254 44 K C -1.264 175.448 176.600 0.187 0.000 0.936 44 K CA -0.781 55.596 56.287 0.149 0.000 0.801 44 K CB 2.644 35.231 32.500 0.145 0.000 1.139 44 K HN 0.261 nan 8.250 nan 0.000 0.424 45 V N 4.254 124.276 119.914 0.180 0.000 2.405 45 V HA -0.002 4.114 4.120 -0.007 0.000 0.264 45 V C 1.106 177.295 176.094 0.160 0.000 1.048 45 V CA -0.092 62.331 62.300 0.204 0.000 0.966 45 V CB 0.736 32.655 31.823 0.160 0.000 1.015 45 V HN 0.730 nan 8.190 nan 0.000 0.477 46 V N 1.140 121.159 119.914 0.175 0.000 3.565 46 V HA 0.447 4.563 4.120 -0.007 0.000 0.260 46 V C 0.539 176.716 176.094 0.137 0.000 1.231 46 V CA 0.449 62.834 62.300 0.141 0.000 1.100 46 V CB 0.186 32.094 31.823 0.141 0.000 0.807 46 V HN 0.784 nan 8.190 nan 0.000 0.454 47 E N -0.112 120.186 120.200 0.164 0.000 2.352 47 E HA 0.487 4.833 4.350 -0.007 0.000 0.280 47 E C 0.461 177.181 176.600 0.201 0.000 0.930 47 E CA 0.077 56.579 56.400 0.170 0.000 0.765 47 E CB 1.905 31.716 29.700 0.185 0.000 1.219 47 E HN 0.503 nan 8.360 nan 0.000 0.434 48 G N 2.353 111.266 108.800 0.188 0.000 2.143 48 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.248 48 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.248 48 G C 0.375 175.347 174.900 0.120 0.000 0.991 48 G CA 0.166 45.385 45.100 0.197 0.000 0.689 48 G HN 0.665 nan 8.290 nan 0.000 0.522 49 G N 0.146 108.997 108.800 0.086 0.000 2.476 49 G HA2 0.693 4.649 3.960 -0.007 0.000 0.286 49 G HA3 0.693 4.649 3.960 -0.007 0.000 0.286 49 G C -1.188 173.717 174.900 0.008 0.000 1.177 49 G CA -0.422 44.693 45.100 0.025 0.000 0.870 49 G HN 0.342 nan 8.290 nan 0.000 0.528 50 P HA 0.245 nan 4.420 nan 0.000 0.279 50 P C -0.128 177.077 177.300 -0.159 0.000 1.239 50 P CA -0.435 62.618 63.100 -0.078 0.000 0.789 50 P CB 1.236 32.891 31.700 -0.076 0.000 0.933 51 L N 4.900 125.959 121.223 -0.273 0.000 2.499 51 L HA 0.076 4.412 4.340 -0.007 0.000 0.273 51 L C -0.948 175.584 176.870 -0.562 0.000 1.195 51 L CA -1.224 53.270 54.840 -0.577 0.000 0.882 51 L CB 0.057 41.494 42.059 -1.038 0.000 1.133 51 L HN 0.326 nan 8.230 nan 0.000 0.483 52 P HA 0.012 nan 4.420 nan 0.000 0.253 52 P C -0.636 176.528 177.300 -0.226 0.000 1.281 52 P CA 0.406 63.304 63.100 -0.336 0.000 0.792 52 P CB -0.225 31.220 31.700 -0.426 0.000 1.193 53 F N -2.570 117.242 119.950 -0.230 0.000 2.629 53 F HA 0.790 5.313 4.527 -0.008 0.000 0.316 53 F C -0.441 175.253 175.800 -0.177 0.000 1.081 53 F CA -2.465 55.400 58.000 -0.227 0.000 0.954 53 F CB 0.393 39.205 39.000 -0.314 0.000 1.337 53 F HN -0.238 nan 8.300 nan 0.000 0.474 54 A N 1.827 124.687 122.820 0.067 0.000 2.537 54 A HA 0.108 4.424 4.320 -0.007 0.000 0.260 54 A C 0.774 178.435 177.584 0.127 0.000 1.082 54 A CA -0.159 51.902 52.037 0.039 0.000 0.765 54 A CB -1.015 17.983 19.000 -0.002 0.000 1.019 54 A HN 0.936 nan 8.150 nan 0.000 0.507 55 F N 2.240 122.144 119.950 -0.076 0.000 2.184 55 F HA -0.280 4.243 4.527 -0.007 0.000 0.301 55 F C 1.665 177.549 175.800 0.141 0.000 1.076 55 F CA 2.547 60.542 58.000 -0.008 0.000 1.295 55 F CB 0.068 39.031 39.000 -0.062 0.000 1.026 55 F HN 0.724 nan 8.300 nan 0.000 0.494 56 D N 0.649 121.221 120.400 0.286 0.000 2.220 56 D HA -0.256 4.380 4.640 -0.007 0.000 0.198 56 D C 2.195 178.781 176.300 0.478 0.000 1.001 56 D CA 1.991 56.183 54.000 0.320 0.000 0.875 56 D CB -0.594 40.195 40.800 -0.018 0.000 0.921 56 D HN 0.605 nan 8.370 nan 0.000 0.454 57 I N -2.390 118.348 120.570 0.280 0.000 3.001 57 I HA -0.070 4.096 4.170 -0.007 0.000 0.268 57 I C 1.712 177.957 176.117 0.213 0.000 1.267 57 I CA 0.697 62.197 61.300 0.333 0.000 1.472 57 I CB -0.225 37.783 38.000 0.014 0.000 1.089 57 I HN -0.096 nan 8.210 nan 0.000 0.468 58 L N 0.947 122.207 121.223 0.062 0.000 2.529 58 L HA 0.276 4.612 4.340 -0.007 0.000 0.223 58 L C 2.880 179.794 176.870 0.073 0.000 1.113 58 L CA 0.496 55.300 54.840 -0.061 0.000 0.861 58 L CB -0.385 41.472 42.059 -0.337 0.000 1.012 58 L HN 0.278 nan 8.230 nan 0.000 0.461 59 A N 0.928 123.898 122.820 0.251 0.000 1.892 59 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 59 A C 2.339 180.033 177.584 0.183 0.000 1.188 59 A CA 2.503 54.752 52.037 0.354 0.000 0.631 59 A CB -0.933 18.335 19.000 0.446 0.000 0.822 59 A HN 0.479 nan 8.150 nan 0.000 0.447 60 T N -3.526 111.021 114.554 -0.012 0.000 3.160 60 T HA 0.108 4.454 4.350 -0.007 0.000 0.257 60 T C 1.444 176.100 174.700 -0.073 0.000 1.147 60 T CA 1.198 63.211 62.100 -0.145 0.000 1.064 60 T CB -0.020 68.671 68.868 -0.294 0.000 0.949 60 T HN 0.233 nan 8.240 nan 0.000 0.526 61 S N 0.146 115.863 115.700 0.029 0.000 2.503 61 S HA 0.364 4.830 4.470 -0.007 0.000 0.217 61 S C 0.260 174.902 174.600 0.069 0.000 0.999 61 S CA -0.444 57.847 58.200 0.151 0.000 0.914 61 S CB -0.188 63.026 63.200 0.023 0.000 0.782 61 S HN 0.523 nan 8.310 nan 0.000 0.520 67 Y N 0.828 121.124 120.300 -0.007 0.000 2.333 67 Y HA -0.097 4.450 4.550 -0.006 0.000 0.290 67 Y C 2.671 178.489 175.900 -0.138 0.000 1.144 67 Y CA 1.804 59.681 58.100 -0.373 0.000 1.228 67 Y CB -0.227 37.413 38.460 -1.365 0.000 0.985 67 Y HN 0.463 nan 8.280 nan 0.000 0.542 68 T N -0.200 114.554 114.554 0.333 0.000 2.803 68 T HA -0.206 4.140 4.350 -0.007 0.000 0.269 68 T C 0.638 175.248 174.700 -0.150 0.000 1.052 68 T CA 1.196 63.397 62.100 0.167 0.000 1.136 68 T CB -0.518 68.458 68.868 0.180 0.000 0.864 68 T HN 0.176 nan 8.240 nan 0.000 0.467 69 F N 1.077 121.067 119.950 0.067 0.000 2.873 69 F HA 0.419 4.942 4.527 -0.007 0.000 0.289 69 F C 0.263 176.037 175.800 -0.042 0.000 1.206 69 F CA -0.644 57.351 58.000 -0.008 0.000 1.401 69 F CB -0.581 38.410 39.000 -0.015 0.000 0.996 69 F HN 0.056 nan 8.300 nan 0.000 0.511 70 I N 0.412 121.049 120.570 0.111 0.000 2.321 70 I HA 0.097 4.263 4.170 -0.007 0.000 0.291 70 I C 0.444 176.619 176.117 0.097 0.000 0.998 70 I CA -0.565 60.771 61.300 0.061 0.000 1.227 70 I CB 1.122 39.142 38.000 0.033 0.000 1.368 70 I HN 0.148 nan 8.210 nan 0.000 0.466 71 N N 5.570 124.283 118.700 0.021 0.000 2.399 71 N HA -0.026 4.710 4.740 -0.007 0.000 0.284 71 N C -0.465 175.030 175.510 -0.026 0.000 1.283 71 N CA -0.411 52.663 53.050 0.040 0.000 0.972 71 N CB 0.159 38.668 38.487 0.036 0.000 1.328 71 N HN 0.518 nan 8.380 nan 0.000 0.486 72 H N 1.977 121.050 119.070 0.006 0.000 3.118 72 H HA 0.067 4.620 4.556 -0.004 0.000 0.266 72 H C 0.563 175.862 175.328 -0.049 0.000 1.465 72 H CA -0.169 55.853 56.048 -0.043 0.000 1.460 72 H CB 0.244 29.965 29.762 -0.070 0.000 1.661 72 H HN 0.513 nan 8.280 nan 0.000 0.516 73 T N 0.479 115.017 114.554 -0.027 0.000 2.729 73 T HA 0.190 4.536 4.350 -0.007 0.000 0.298 73 T C 0.458 175.129 174.700 -0.048 0.000 1.013 73 T CA -0.840 61.252 62.100 -0.014 0.000 0.957 73 T CB 1.002 69.862 68.868 -0.014 0.000 1.130 73 T HN 0.769 nan 8.240 nan 0.000 0.526 74 Q N -0.804 118.992 119.800 -0.006 0.000 1.045 74 Q HA -0.215 4.121 4.340 -0.007 0.000 0.370 74 Q C 1.324 177.342 176.000 0.030 0.000 1.031 74 Q CA 1.047 56.865 55.803 0.025 0.000 0.522 74 Q CB -1.941 26.824 28.738 0.046 0.000 5.031 74 Q HN 1.082 nan 8.270 nan 0.000 0.479 75 G N 0.065 108.926 108.800 0.102 0.000 3.088 75 G HA2 0.317 4.273 3.960 -0.007 0.000 0.212 75 G HA3 0.317 4.273 3.960 -0.007 0.000 0.212 75 G C 0.448 175.384 174.900 0.060 0.000 1.173 75 G CA -0.110 45.057 45.100 0.112 0.000 0.779 75 G HN 0.309 nan 8.290 nan 0.000 0.540 76 I N 2.298 122.804 120.570 -0.105 0.000 2.671 76 I HA 0.079 4.245 4.170 -0.007 0.000 0.285 76 I C -1.903 174.126 176.117 -0.148 0.000 1.148 76 I CA -1.441 59.701 61.300 -0.264 0.000 1.386 76 I CB 0.555 38.189 38.000 -0.610 0.000 1.406 76 I HN -0.068 nan 8.210 nan 0.000 0.540 77 P HA -0.059 nan 4.420 nan 0.000 0.264 77 P C -0.574 176.601 177.300 -0.209 0.000 1.193 77 P CA 0.029 63.068 63.100 -0.102 0.000 0.763 77 P CB 0.402 32.074 31.700 -0.047 0.000 0.810 78 D N 2.884 123.141 120.400 -0.238 0.000 2.467 78 D HA 0.069 4.705 4.640 -0.007 0.000 0.220 78 D C 0.603 176.701 176.300 -0.337 0.000 1.103 78 D CA -0.522 53.212 54.000 -0.444 0.000 0.886 78 D CB -0.068 40.492 40.800 -0.400 0.000 1.025 78 D HN 0.206 nan 8.370 nan 0.000 0.514 79 F N 3.349 122.944 119.950 -0.592 0.000 2.202 79 F HA -0.174 4.355 4.527 0.003 0.000 0.301 79 F C 1.045 176.390 175.800 -0.759 0.000 1.082 79 F CA 1.533 59.120 58.000 -0.690 0.000 1.313 79 F CB 0.008 38.451 39.000 -0.928 0.000 1.024 79 F HN 0.316 nan 8.300 nan 0.000 0.495 80 F N 0.245 120.018 119.950 -0.295 0.000 2.147 80 F HA -0.013 4.504 4.527 -0.016 0.000 0.291 80 F C 2.333 178.057 175.800 -0.126 0.000 1.093 80 F CA 1.036 58.760 58.000 -0.460 0.000 1.263 80 F CB -0.768 37.940 39.000 -0.487 0.000 1.036 80 F HN -0.331 nan 8.300 nan 0.000 0.481 81 K N 0.291 120.762 120.400 0.118 0.000 2.097 81 K HA -0.197 4.119 4.320 -0.007 0.000 0.206 81 K C 1.973 178.685 176.600 0.186 0.000 1.049 81 K CA 1.387 57.808 56.287 0.223 0.000 0.933 81 K CB -0.357 32.163 32.500 0.034 0.000 0.717 81 K HN 0.387 nan 8.250 nan 0.000 0.442 82 Q N 0.293 120.072 119.800 -0.036 0.000 2.224 82 Q HA -0.112 4.224 4.340 -0.007 0.000 0.203 82 Q C 2.109 178.031 176.000 -0.129 0.000 0.970 82 Q CA 1.559 57.311 55.803 -0.085 0.000 0.865 82 Q CB 0.002 28.630 28.738 -0.183 0.000 0.922 82 Q HN 0.340 nan 8.270 nan 0.000 0.445 83 S N -0.359 115.190 115.700 -0.252 0.000 2.474 83 S HA -0.056 4.410 4.470 -0.007 0.000 0.235 83 S C 0.441 174.859 174.600 -0.304 0.000 0.997 83 S CA -0.009 57.974 58.200 -0.361 0.000 0.949 83 S CB -0.238 62.691 63.200 -0.450 0.000 0.766 83 S HN 0.107 nan 8.310 nan 0.000 0.517 84 F N 2.829 122.803 119.950 0.040 0.000 2.418 84 F HA 0.351 4.883 4.527 0.009 0.000 0.341 84 F C -0.853 174.957 175.800 0.016 0.000 1.120 84 F CA -2.135 55.894 58.000 0.049 0.000 1.232 84 F CB 0.469 39.510 39.000 0.067 0.000 1.175 84 F HN -0.024 nan 8.300 nan 0.000 0.569 85 P HA -0.072 nan 4.420 nan 0.000 0.224 85 P C 0.680 178.091 177.300 0.185 0.000 1.157 85 P CA 1.162 64.414 63.100 0.254 0.000 0.799 85 P CB 0.206 31.990 31.700 0.140 0.000 0.809 86 E N 0.142 120.367 120.200 0.043 0.000 2.153 86 E HA 0.111 4.457 4.350 -0.007 0.000 0.194 86 E C 1.429 177.982 176.600 -0.079 0.000 0.988 86 E CA 1.084 57.478 56.400 -0.010 0.000 0.811 86 E CB -0.827 28.851 29.700 -0.037 0.000 0.746 86 E HN 0.313 nan 8.360 nan 0.000 0.466 87 G N -0.042 108.594 108.800 -0.275 0.000 2.642 87 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.231 87 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.231 87 G C -0.279 174.499 174.900 -0.203 0.000 1.338 87 G CA -0.230 44.541 45.100 -0.548 0.000 0.883 87 G HN 0.394 nan 8.290 nan 0.000 0.570 88 F N -2.348 117.490 119.950 -0.187 0.000 2.745 88 F HA 0.893 5.418 4.527 -0.004 0.000 0.316 88 F C 0.014 175.865 175.800 0.086 0.000 1.155 88 F CA -0.272 57.713 58.000 -0.025 0.000 0.937 88 F CB 1.437 40.470 39.000 0.056 0.000 1.361 88 F HN 1.282 nan 8.300 nan 0.000 0.472 89 T N -0.858 113.927 114.554 0.385 0.000 2.907 89 T HA 0.676 5.022 4.350 -0.007 0.000 0.292 89 T C -1.486 173.505 174.700 0.485 0.000 1.043 89 T CA -0.575 61.661 62.100 0.226 0.000 1.003 89 T CB 1.986 70.900 68.868 0.077 0.000 1.084 89 T HN 1.216 nan 8.240 nan 0.000 0.483 90 W N 2.107 123.552 121.300 0.241 0.000 2.936 90 W HA 0.766 5.424 4.660 -0.003 0.000 0.338 90 W C -1.120 175.406 176.519 0.011 0.000 1.121 90 W CA -1.061 56.375 57.345 0.151 0.000 1.209 90 W CB 1.221 30.847 29.460 0.276 0.000 1.420 90 W HN 1.043 nan 8.180 nan 0.000 0.516 91 E N 2.139 122.495 120.200 0.259 0.000 2.367 91 E HA 0.788 5.134 4.350 -0.007 0.000 0.273 91 E C -1.624 175.107 176.600 0.219 0.000 0.903 91 E CA -1.219 55.288 56.400 0.178 0.000 0.764 91 E CB 3.460 33.167 29.700 0.013 0.000 1.252 91 E HN 0.561 nan 8.360 nan 0.000 0.446 92 R N 1.059 121.701 120.500 0.237 0.000 2.680 92 R HA 0.524 4.860 4.340 -0.007 0.000 0.269 92 R C -2.127 174.232 176.300 0.098 0.000 1.026 92 R CA -0.873 55.314 56.100 0.144 0.000 0.889 92 R CB 2.597 33.022 30.300 0.210 0.000 1.241 92 R HN 0.445 nan 8.270 nan 0.000 0.463 93 V N 2.790 122.729 119.914 0.042 0.000 2.487 93 V HA 0.557 4.673 4.120 -0.007 0.000 0.298 93 V C -1.169 174.938 176.094 0.022 0.000 1.028 93 V CA -0.096 62.230 62.300 0.043 0.000 0.860 93 V CB 1.999 33.836 31.823 0.023 0.000 0.991 93 V HN 0.855 nan 8.190 nan 0.000 0.427 94 T N 5.150 119.736 114.554 0.053 0.000 2.758 94 T HA 0.451 4.797 4.350 -0.007 0.000 0.285 94 T C -0.197 174.512 174.700 0.014 0.000 0.981 94 T CA -0.179 61.920 62.100 -0.001 0.000 0.965 94 T CB 1.022 69.912 68.868 0.036 0.000 0.927 94 T HN 0.786 nan 8.240 nan 0.000 0.448 95 T N 4.055 118.564 114.554 -0.076 0.000 2.772 95 T HA 0.399 4.745 4.350 -0.007 0.000 0.288 95 T C -0.576 174.058 174.700 -0.110 0.000 0.994 95 T CA -0.487 61.591 62.100 -0.037 0.000 0.951 95 T CB 0.118 68.968 68.868 -0.031 0.000 0.933 95 T HN 0.370 nan 8.240 nan 0.000 0.447 96 Y N 1.512 121.807 120.300 -0.008 0.000 2.309 96 Y HA 0.181 4.726 4.550 -0.007 0.000 0.327 96 Y C 1.781 177.679 175.900 -0.003 0.000 1.172 96 Y CA -0.620 57.499 58.100 0.032 0.000 1.280 96 Y CB 0.692 39.182 38.460 0.049 0.000 1.234 96 Y HN 0.688 nan 8.280 nan 0.000 0.512 97 E N 0.648 120.930 120.200 0.137 0.000 2.418 97 E HA -0.150 4.196 4.350 -0.007 0.000 0.197 97 E C 0.449 177.094 176.600 0.074 0.000 1.026 97 E CA 0.998 57.446 56.400 0.079 0.000 0.862 97 E CB 0.088 29.827 29.700 0.066 0.000 0.799 97 E HN 0.669 nan 8.360 nan 0.000 0.518 98 D N -1.260 119.201 120.400 0.103 0.000 2.358 98 D HA 0.073 4.709 4.640 -0.007 0.000 0.224 98 D C 1.182 177.486 176.300 0.007 0.000 1.123 98 D CA 0.555 54.589 54.000 0.056 0.000 0.833 98 D CB 0.659 41.499 40.800 0.066 0.000 0.946 98 D HN 0.170 nan 8.370 nan 0.000 0.505 99 G N -0.561 108.228 108.800 -0.018 0.000 2.541 99 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.201 99 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.201 99 G C 0.749 175.499 174.900 -0.250 0.000 1.026 99 G CA -0.171 44.871 45.100 -0.096 0.000 0.687 99 G HN 0.706 nan 8.290 nan 0.000 0.492 100 G N 0.025 108.524 108.800 -0.502 0.000 2.414 100 G HA2 0.520 4.476 3.960 -0.007 0.000 0.236 100 G HA3 0.520 4.476 3.960 -0.007 0.000 0.236 100 G C -0.305 174.196 174.900 -0.665 0.000 1.293 100 G CA 0.811 45.089 45.100 -1.370 0.000 0.869 100 G HN 1.169 nan 8.290 nan 0.000 0.556 101 V N 3.206 122.802 119.914 -0.529 0.000 2.525 101 V HA 0.452 4.568 4.120 -0.007 0.000 0.299 101 V C -0.235 175.946 176.094 0.145 0.000 1.034 101 V CA -0.636 61.629 62.300 -0.059 0.000 0.863 101 V CB 1.647 33.446 31.823 -0.041 0.000 0.999 101 V HN 0.710 nan 8.190 nan 0.000 0.423 102 L N 5.395 126.788 121.223 0.283 0.000 2.349 102 L HA 0.768 5.104 4.340 -0.007 0.000 0.278 102 L C 0.259 177.243 176.870 0.191 0.000 0.996 102 L CA -0.014 55.012 54.840 0.309 0.000 0.825 102 L CB 2.104 44.425 42.059 0.436 0.000 1.243 102 L HN 0.853 nan 8.230 nan 0.000 0.412 103 T N 2.074 116.710 114.554 0.137 0.000 2.867 103 T HA 0.885 5.231 4.350 -0.007 0.000 0.282 103 T C -0.280 174.476 174.700 0.094 0.000 1.000 103 T CA -0.413 61.748 62.100 0.101 0.000 1.042 103 T CB 1.820 70.723 68.868 0.060 0.000 0.973 103 T HN 0.763 nan 8.240 nan 0.000 0.465 104 A N 2.222 125.108 122.820 0.110 0.000 2.475 104 A HA 0.791 5.107 4.320 -0.007 0.000 0.301 104 A C -0.310 177.220 177.584 -0.090 0.000 1.059 104 A CA -0.922 51.144 52.037 0.048 0.000 0.710 104 A CB 1.809 20.928 19.000 0.197 0.000 1.288 104 A HN 0.893 nan 8.150 nan 0.000 0.408 105 T N 1.991 116.377 114.554 -0.280 0.000 2.928 105 T HA 0.579 4.925 4.350 -0.007 0.000 0.296 105 T C -1.046 173.320 174.700 -0.556 0.000 1.000 105 T CA -0.448 61.438 62.100 -0.356 0.000 0.989 105 T CB 1.482 70.240 68.868 -0.184 0.000 1.005 105 T HN 0.650 nan 8.240 nan 0.000 0.442 106 Q N 2.154 121.484 119.800 -0.784 0.000 2.372 106 Q HA 0.307 4.643 4.340 -0.007 0.000 0.273 106 Q C -1.886 173.827 176.000 -0.478 0.000 1.078 106 Q CA -0.555 54.748 55.803 -0.833 0.000 0.806 106 Q CB 2.625 30.304 28.738 -1.764 0.000 1.332 106 Q HN 0.762 nan 8.270 nan 0.000 0.435 107 D N 2.069 122.303 120.400 -0.276 0.000 2.308 107 D HA 0.382 5.018 4.640 -0.007 0.000 0.242 107 D C -1.179 175.048 176.300 -0.122 0.000 1.059 107 D CA -0.126 53.775 54.000 -0.165 0.000 0.830 107 D CB 1.446 42.195 40.800 -0.085 0.000 1.161 107 D HN 0.364 nan 8.370 nan 0.000 0.494 108 T N 2.262 116.671 114.554 -0.241 0.000 2.770 108 T HA 0.434 4.780 4.350 -0.007 0.000 0.283 108 T C -0.114 174.521 174.700 -0.108 0.000 0.988 108 T CA -0.577 61.398 62.100 -0.209 0.000 0.957 108 T CB 1.181 69.561 68.868 -0.813 0.000 0.930 108 T HN 0.450 nan 8.240 nan 0.000 0.443 109 S N 2.866 118.642 115.700 0.126 0.000 2.704 109 S HA 0.848 5.314 4.470 -0.007 0.000 0.296 109 S C -1.362 173.410 174.600 0.288 0.000 1.138 109 S CA -1.024 57.281 58.200 0.176 0.000 0.875 109 S CB 1.652 64.911 63.200 0.099 0.000 1.151 109 S HN 0.515 nan 8.310 nan 0.000 0.500 110 L N 1.557 122.944 121.223 0.273 0.000 2.415 110 L HA 0.515 4.851 4.340 -0.007 0.000 0.268 110 L C -1.275 175.664 176.870 0.115 0.000 0.984 110 L CA -0.152 54.799 54.840 0.185 0.000 0.853 110 L CB 1.417 43.594 42.059 0.198 0.000 1.215 110 L HN 0.868 nan 8.230 nan 0.000 0.419 111 Q N 3.485 123.332 119.800 0.078 0.000 2.309 111 Q HA 0.392 4.728 4.340 -0.007 0.000 0.270 111 Q C -0.828 175.197 176.000 0.042 0.000 1.023 111 Q CA -0.816 55.023 55.803 0.059 0.000 0.758 111 Q CB 1.743 30.516 28.738 0.059 0.000 1.247 111 Q HN 0.604 nan 8.270 nan 0.000 0.455 112 D N 1.820 122.240 120.400 0.034 0.000 2.699 112 D HA -0.189 4.447 4.640 -0.007 0.000 0.239 112 D C 0.898 177.210 176.300 0.019 0.000 1.136 112 D CA 1.904 55.919 54.000 0.024 0.000 0.668 112 D CB -1.079 39.734 40.800 0.022 0.000 1.060 112 D HN 1.184 nan 8.370 nan 0.000 0.429 113 G N -0.891 107.917 108.800 0.014 0.000 2.189 113 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.267 113 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.267 113 G C 0.685 175.591 174.900 0.010 0.000 0.975 113 G CA 0.805 45.908 45.100 0.005 0.000 0.644 113 G HN 1.125 nan 8.290 nan 0.000 0.537 114 C N 1.165 120.476 119.300 0.017 0.000 2.379 114 C HA 0.766 5.222 4.460 -0.007 0.000 0.323 114 C C 0.866 175.861 174.990 0.008 0.000 1.262 114 C CA -1.387 57.649 59.018 0.029 0.000 1.581 114 C CB 0.170 27.930 27.740 0.033 0.000 2.221 114 C HN 0.432 nan 8.230 nan 0.000 0.497 115 L N 5.968 127.181 121.223 -0.016 0.000 2.410 115 L HA 0.362 4.698 4.340 -0.007 0.000 0.273 115 L C -0.224 176.558 176.870 -0.148 0.000 1.152 115 L CA 0.245 55.054 54.840 -0.051 0.000 0.855 115 L CB 0.527 42.562 42.059 -0.040 0.000 1.129 115 L HN 0.556 nan 8.230 nan 0.000 0.463 116 I N 3.710 124.275 120.570 -0.008 0.000 2.406 116 I HA 0.303 4.469 4.170 -0.007 0.000 0.290 116 I C -0.836 175.426 176.117 0.241 0.000 0.999 116 I CA -0.141 61.189 61.300 0.050 0.000 1.124 116 I CB 1.215 39.308 38.000 0.156 0.000 1.289 116 I HN 0.207 nan 8.210 nan 0.000 0.441 117 Y N 4.961 125.349 120.300 0.146 0.000 2.335 117 Y HA 0.456 4.996 4.550 -0.017 0.000 0.338 117 Y C 0.233 176.223 175.900 0.149 0.000 0.977 117 Y CA -1.427 56.744 58.100 0.119 0.000 1.114 117 Y CB 1.136 39.683 38.460 0.144 0.000 1.182 117 Y HN 0.428 nan 8.280 nan 0.000 0.463 118 N N 2.916 121.753 118.700 0.229 0.000 2.479 118 N HA 0.506 5.242 4.740 -0.007 0.000 0.261 118 N C -1.682 173.824 175.510 -0.008 0.000 0.979 118 N CA -0.179 52.958 53.050 0.145 0.000 0.930 118 N CB 1.831 40.368 38.487 0.083 0.000 1.172 118 N HN 0.332 nan 8.380 nan 0.000 0.499 119 V N 2.947 122.856 119.914 -0.009 0.000 2.604 119 V HA 0.503 4.619 4.120 -0.007 0.000 0.305 119 V C -0.186 175.836 176.094 -0.120 0.000 1.043 119 V CA -0.876 61.342 62.300 -0.136 0.000 0.888 119 V CB 2.033 33.781 31.823 -0.126 0.000 0.995 119 V HN 0.364 nan 8.190 nan 0.000 0.429 120 K N 4.442 124.744 120.400 -0.162 0.000 2.270 120 K HA 0.680 4.996 4.320 -0.007 0.000 0.255 120 K C -1.260 175.273 176.600 -0.112 0.000 0.936 120 K CA -0.613 55.598 56.287 -0.128 0.000 0.809 120 K CB 2.761 35.198 32.500 -0.105 0.000 1.131 120 K HN 0.435 nan 8.250 nan 0.000 0.427 121 I N 1.925 122.434 120.570 -0.102 0.000 2.498 121 I HA 0.407 4.573 4.170 -0.007 0.000 0.290 121 I C -0.271 175.836 176.117 -0.016 0.000 1.032 121 I CA -0.698 60.583 61.300 -0.032 0.000 1.073 121 I CB 1.868 39.887 38.000 0.031 0.000 1.251 121 I HN 0.470 nan 8.210 nan 0.000 0.426 122 R N 3.142 123.661 120.500 0.033 0.000 2.507 122 R HA 0.626 4.962 4.340 -0.007 0.000 0.298 122 R C -0.568 175.793 176.300 0.102 0.000 1.087 122 R CA -0.334 55.797 56.100 0.052 0.000 0.917 122 R CB 1.684 32.004 30.300 0.033 0.000 1.173 122 R HN 0.902 nan 8.270 nan 0.000 0.472 123 G N 2.421 111.296 108.800 0.124 0.000 2.415 123 G HA2 0.580 4.536 3.960 -0.007 0.000 0.327 123 G HA3 0.580 4.536 3.960 -0.007 0.000 0.327 123 G C -0.907 174.151 174.900 0.263 0.000 1.182 123 G CA -0.444 44.812 45.100 0.260 0.000 0.924 123 G HN 0.465 nan 8.290 nan 0.000 0.470 124 V N -0.176 119.901 119.914 0.273 0.000 3.114 124 V HA 0.769 4.885 4.120 -0.007 0.000 0.308 124 V C 0.292 176.399 176.094 0.021 0.000 1.168 124 V CA -0.991 61.399 62.300 0.151 0.000 1.015 124 V CB 1.638 33.499 31.823 0.063 0.000 1.050 124 V HN 0.956 nan 8.190 nan 0.000 0.433 125 N N -0.248 118.465 118.700 0.021 0.000 2.776 125 N HA -0.192 4.544 4.740 -0.007 0.000 0.250 125 N C -0.878 174.538 175.510 -0.157 0.000 1.112 125 N CA 0.958 53.967 53.050 -0.068 0.000 0.733 125 N CB -1.570 36.850 38.487 -0.112 0.000 1.097 125 N HN 0.762 nan 8.380 nan 0.000 0.558 126 F N 0.909 120.844 119.950 -0.024 0.000 2.438 126 F HA 0.209 4.732 4.527 -0.008 0.000 0.356 126 F C 1.418 177.208 175.800 -0.017 0.000 1.099 126 F CA 0.051 58.022 58.000 -0.049 0.000 1.185 126 F CB 0.669 39.605 39.000 -0.106 0.000 1.115 126 F HN 0.036 nan 8.300 nan 0.000 0.526 127 T N -0.747 113.874 114.554 0.113 0.000 2.902 127 T HA 0.051 4.397 4.350 -0.007 0.000 0.301 127 T C 1.283 176.039 174.700 0.094 0.000 1.012 127 T CA -0.191 61.955 62.100 0.077 0.000 1.151 127 T CB 1.049 69.944 68.868 0.045 0.000 0.946 127 T HN 0.736 nan 8.240 nan 0.000 0.542 128 S N 2.503 118.253 115.700 0.083 0.000 2.419 128 S HA -0.218 4.248 4.470 -0.007 0.000 0.235 128 S C 1.577 176.213 174.600 0.060 0.000 1.019 128 S CA 1.023 59.273 58.200 0.083 0.000 0.982 128 S CB -0.578 62.669 63.200 0.077 0.000 0.789 128 S HN 0.926 nan 8.310 nan 0.000 0.490 129 N N 1.789 120.517 118.700 0.047 0.000 2.236 129 N HA 0.209 4.945 4.740 -0.007 0.000 0.196 129 N C 0.627 176.155 175.510 0.030 0.000 1.114 129 N CA 0.331 53.401 53.050 0.033 0.000 0.859 129 N CB -0.510 37.993 38.487 0.026 0.000 0.982 129 N HN 0.422 nan 8.380 nan 0.000 0.493 130 G N 1.489 110.313 108.800 0.040 0.000 2.651 130 G HA2 0.252 4.208 3.960 -0.007 0.000 0.260 130 G HA3 0.252 4.208 3.960 -0.007 0.000 0.260 130 G C -1.322 173.593 174.900 0.025 0.000 1.216 130 G CA -0.964 44.159 45.100 0.037 0.000 0.913 130 G HN 0.015 nan 8.290 nan 0.000 0.535 131 P HA -0.087 nan 4.420 nan 0.000 0.218 131 P C 1.914 179.202 177.300 -0.020 0.000 1.149 131 P CA 0.550 63.645 63.100 -0.008 0.000 0.817 131 P CB 0.144 31.835 31.700 -0.014 0.000 0.785 132 V N -0.060 119.845 119.914 -0.015 0.000 2.283 132 V HA -0.183 3.933 4.120 -0.007 0.000 0.243 132 V C 2.624 178.703 176.094 -0.026 0.000 1.039 132 V CA 1.706 63.972 62.300 -0.058 0.000 1.016 132 V CB -1.014 30.729 31.823 -0.132 0.000 0.650 132 V HN 0.020 nan 8.190 nan 0.000 0.449 133 M N -0.777 118.827 119.600 0.007 0.000 2.319 133 M HA -0.020 4.456 4.480 -0.007 0.000 0.265 133 M C 1.924 178.229 176.300 0.007 0.000 1.068 133 M CA 1.199 56.515 55.300 0.027 0.000 1.118 133 M CB -0.975 31.662 32.600 0.061 0.000 1.395 133 M HN 0.309 nan 8.290 nan 0.000 0.435 134 Q N 0.674 120.475 119.800 0.001 0.000 2.403 134 Q HA 0.084 4.420 4.340 -0.007 0.000 0.203 134 Q C 0.023 176.006 176.000 -0.028 0.000 0.932 134 Q CA 0.101 55.897 55.803 -0.012 0.000 0.945 134 Q CB 0.100 28.834 28.738 -0.006 0.000 1.045 134 Q HN 0.448 nan 8.270 nan 0.000 0.511 135 K N 0.938 121.319 120.400 -0.032 0.000 3.244 135 K HA -0.149 4.167 4.320 -0.007 0.000 0.270 135 K C -0.278 176.295 176.600 -0.046 0.000 1.016 135 K CA 0.389 56.649 56.287 -0.044 0.000 0.754 135 K CB -0.793 31.672 32.500 -0.059 0.000 1.326 135 K HN 0.124 nan 8.250 nan 0.000 0.465 136 K N 0.813 121.186 120.400 -0.046 0.000 2.814 136 K HA 0.054 4.370 4.320 -0.007 0.000 0.213 136 K C 0.527 177.085 176.600 -0.069 0.000 1.113 136 K CA 0.147 56.403 56.287 -0.050 0.000 1.145 136 K CB 0.843 33.320 32.500 -0.039 0.000 0.948 136 K HN 0.465 nan 8.250 nan 0.000 0.464 137 T N -2.512 111.993 114.554 -0.083 0.000 2.912 137 T HA 0.583 4.929 4.350 -0.007 0.000 0.288 137 T C 0.346 174.974 174.700 -0.121 0.000 1.030 137 T CA -0.805 61.221 62.100 -0.123 0.000 1.020 137 T CB 1.463 70.234 68.868 -0.162 0.000 1.056 137 T HN 0.093 nan 8.240 nan 0.000 0.480 138 L N 1.765 122.900 121.223 -0.147 0.000 3.255 138 L HA 0.553 4.889 4.340 -0.007 0.000 0.293 138 L C 1.057 177.861 176.870 -0.110 0.000 1.302 138 L CA -0.440 54.334 54.840 -0.109 0.000 0.977 138 L CB -0.155 41.850 42.059 -0.090 0.000 1.390 138 L HN 1.318 nan 8.230 nan 0.000 0.588 139 G N -0.543 108.151 108.800 -0.177 0.000 2.795 139 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.664 139 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.664 139 G C -1.134 173.641 174.900 -0.208 0.000 1.381 139 G CA -0.779 44.228 45.100 -0.154 0.000 0.853 139 G HN 0.181 nan 8.290 nan 0.000 0.545 140 W N 0.612 121.968 121.300 0.094 0.000 2.449 140 W HA 0.603 5.261 4.660 -0.004 0.000 0.331 140 W C 0.812 177.383 176.519 0.087 0.000 1.119 140 W CA -0.719 56.685 57.345 0.098 0.000 1.240 140 W CB 1.003 30.510 29.460 0.078 0.000 1.251 140 W HN 0.542 nan 8.180 nan 0.000 0.576 141 E N 1.170 121.581 120.200 0.352 0.000 2.409 141 E HA 0.289 4.635 4.350 -0.007 0.000 0.257 141 E C 0.247 176.954 176.600 0.178 0.000 1.150 141 E CA -0.119 56.408 56.400 0.212 0.000 0.942 141 E CB 0.415 30.189 29.700 0.124 0.000 0.979 141 E HN 0.498 nan 8.360 nan 0.000 0.447 142 A N 0.482 123.364 122.820 0.104 0.000 2.448 142 A HA 0.484 4.800 4.320 -0.007 0.000 0.239 142 A C 0.527 178.134 177.584 0.038 0.000 1.080 142 A CA 0.684 52.758 52.037 0.061 0.000 0.779 142 A CB 0.230 19.253 19.000 0.040 0.000 1.026 142 A HN 0.510 nan 8.150 nan 0.000 0.499 143 G N -0.916 107.887 108.800 0.005 0.000 2.690 143 G HA2 0.584 4.540 3.960 -0.007 0.000 0.291 143 G HA3 0.584 4.540 3.960 -0.007 0.000 0.291 143 G C -1.044 173.842 174.900 -0.023 0.000 1.403 143 G CA -0.332 44.760 45.100 -0.013 0.000 0.864 143 G HN 0.779 nan 8.290 nan 0.000 0.480 144 T N 0.559 115.106 114.554 -0.013 0.000 2.812 144 T HA 0.505 4.851 4.350 -0.007 0.000 0.282 144 T C -0.622 174.090 174.700 0.019 0.000 0.990 144 T CA -0.427 61.679 62.100 0.010 0.000 0.960 144 T CB 1.895 70.777 68.868 0.023 0.000 0.948 144 T HN 0.569 nan 8.240 nan 0.000 0.438 145 E N 3.375 123.586 120.200 0.017 0.000 2.191 145 E HA 0.493 4.839 4.350 -0.007 0.000 0.274 145 E C -0.850 175.764 176.600 0.023 0.000 0.948 145 E CA -0.722 55.681 56.400 0.006 0.000 0.802 145 E CB 1.172 30.854 29.700 -0.031 0.000 1.137 145 E HN 0.483 nan 8.360 nan 0.000 0.397 146 M N 5.276 124.888 119.600 0.020 0.000 2.238 146 M HA 0.312 4.788 4.480 -0.007 0.000 0.350 146 M C -1.826 174.388 176.300 -0.144 0.000 1.138 146 M CA -0.760 54.482 55.300 -0.097 0.000 1.040 146 M CB 0.629 33.251 32.600 0.035 0.000 1.639 146 M HN 0.506 nan 8.290 nan 0.000 0.451 147 L N 6.359 127.351 121.223 -0.385 0.000 2.346 147 L HA 0.646 4.982 4.340 -0.007 0.000 0.274 147 L C -1.151 175.627 176.870 -0.154 0.000 1.007 147 L CA -0.489 54.152 54.840 -0.331 0.000 0.818 147 L CB 1.860 43.529 42.059 -0.649 0.000 1.284 147 L HN 0.641 nan 8.230 nan 0.000 0.424 148 Y N 0.619 120.804 120.300 -0.192 0.000 2.552 148 Y HA 0.779 5.328 4.550 -0.002 0.000 0.337 148 Y C -3.048 172.792 175.900 -0.099 0.000 1.094 148 Y CA -3.192 54.837 58.100 -0.119 0.000 1.028 148 Y CB 0.921 39.320 38.460 -0.101 0.000 1.321 148 Y HN 0.330 nan 8.280 nan 0.000 0.456 149 P HA 0.443 nan 4.420 nan 0.000 0.268 149 P C -0.982 176.290 177.300 -0.047 0.000 1.204 149 P CA 0.220 63.280 63.100 -0.065 0.000 0.768 149 P CB 1.011 32.717 31.700 0.010 0.000 0.842 150 A N 2.504 125.242 122.820 -0.137 0.000 2.513 150 A HA 0.505 4.821 4.320 -0.007 0.000 0.285 150 A C -0.432 177.103 177.584 -0.083 0.000 1.047 150 A CA -0.310 51.677 52.037 -0.084 0.000 0.864 150 A CB 0.437 19.345 19.000 -0.154 0.000 1.373 150 A HN 0.485 nan 8.150 nan 0.000 0.403 151 D N 1.341 121.723 120.400 -0.030 0.000 3.082 151 D HA -0.149 4.487 4.640 -0.007 0.000 0.216 151 D C 1.236 177.536 176.300 -0.001 0.000 1.114 151 D CA 2.877 56.867 54.000 -0.017 0.000 0.886 151 D CB -1.150 39.633 40.800 -0.029 0.000 1.096 151 D HN 2.263 nan 8.370 nan 0.000 0.431 152 G N -1.795 107.010 108.800 0.008 0.000 2.234 152 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.260 152 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.260 152 G C 0.757 175.718 174.900 0.101 0.000 0.987 152 G CA 0.929 46.057 45.100 0.047 0.000 0.625 152 G HN 1.008 nan 8.290 nan 0.000 0.532 153 G N -1.171 107.633 108.800 0.008 0.000 3.211 153 G HA2 0.739 4.695 3.960 -0.007 0.000 0.167 153 G HA3 0.739 4.695 3.960 -0.007 0.000 0.167 153 G C -0.855 173.764 174.900 -0.468 0.000 1.212 153 G CA -0.548 44.474 45.100 -0.131 0.000 0.928 153 G HN 0.561 nan 8.290 nan 0.000 0.607 154 L N -0.030 120.799 121.223 -0.657 0.000 2.371 154 L HA 0.598 4.934 4.340 -0.007 0.000 0.262 154 L C -0.520 176.128 176.870 -0.371 0.000 1.006 154 L CA -0.516 54.000 54.840 -0.540 0.000 0.818 154 L CB 1.845 43.515 42.059 -0.649 0.000 1.354 154 L HN 0.634 nan 8.230 nan 0.000 0.415 155 E N -0.162 119.690 120.200 -0.580 0.000 2.320 155 E HA 0.746 5.092 4.350 -0.007 0.000 0.264 155 E C -0.564 175.753 176.600 -0.471 0.000 0.923 155 E CA -0.753 55.276 56.400 -0.618 0.000 0.796 155 E CB 2.862 32.089 29.700 -0.790 0.000 1.262 155 E HN 0.767 nan 8.360 nan 0.000 0.428 156 G N 0.883 109.554 108.800 -0.216 0.000 2.620 156 G HA2 0.599 4.555 3.960 -0.007 0.000 0.301 156 G HA3 0.599 4.555 3.960 -0.007 0.000 0.301 156 G C -1.142 173.775 174.900 0.027 0.000 1.347 156 G CA -0.572 44.536 45.100 0.013 0.000 0.971 156 G HN 0.139 nan 8.290 nan 0.000 0.488 157 R N 0.073 120.616 120.500 0.072 0.000 2.621 157 R HA 0.767 5.103 4.340 -0.007 0.000 0.284 157 R C -0.754 175.557 176.300 0.017 0.000 0.998 157 R CA -0.702 55.427 56.100 0.048 0.000 0.895 157 R CB 1.816 32.167 30.300 0.086 0.000 1.195 157 R HN 0.953 nan 8.270 nan 0.000 0.450 158 S N 0.193 115.883 115.700 -0.017 0.000 2.596 158 S HA 0.550 5.016 4.470 -0.007 0.000 0.270 158 S C -1.367 173.206 174.600 -0.045 0.000 1.155 158 S CA -0.971 57.211 58.200 -0.029 0.000 0.827 158 S CB 2.476 65.645 63.200 -0.052 0.000 1.130 158 S HN 0.382 nan 8.310 nan 0.000 0.467 159 D N 0.916 121.295 120.400 -0.035 0.000 2.391 159 D HA 0.544 5.180 4.640 -0.007 0.000 0.245 159 D C -0.802 175.487 176.300 -0.019 0.000 1.069 159 D CA -0.303 53.678 54.000 -0.032 0.000 0.831 159 D CB 1.192 41.983 40.800 -0.014 0.000 1.204 159 D HN 0.420 nan 8.370 nan 0.000 0.503 160 E N 0.697 120.895 120.200 -0.003 0.000 2.244 160 E HA 0.730 5.076 4.350 -0.007 0.000 0.266 160 E C -0.928 175.830 176.600 0.263 0.000 0.914 160 E CA -1.131 55.318 56.400 0.082 0.000 0.794 160 E CB 2.139 31.783 29.700 -0.092 0.000 1.210 160 E HN 0.349 nan 8.360 nan 0.000 0.414 161 A N 2.392 125.420 122.820 0.346 0.000 2.291 161 A HA 0.437 4.753 4.320 -0.007 0.000 0.311 161 A C -1.004 176.812 177.584 0.387 0.000 1.224 161 A CA -0.651 51.558 52.037 0.287 0.000 0.821 161 A CB 0.398 19.407 19.000 0.015 0.000 1.172 161 A HN 0.352 nan 8.150 nan 0.000 0.494 162 L N 2.490 123.821 121.223 0.179 0.000 2.265 162 L HA 0.431 4.768 4.340 -0.007 0.000 0.288 162 L C 0.116 176.945 176.870 -0.068 0.000 1.058 162 L CA -0.118 54.554 54.840 -0.279 0.000 0.809 162 L CB 0.596 42.323 42.059 -0.553 0.000 1.179 162 L HN 0.644 nan 8.230 nan 0.000 0.429 163 K N 5.410 125.741 120.400 -0.116 0.000 2.326 163 K HA 0.424 4.740 4.320 -0.007 0.000 0.275 163 K C -0.933 175.537 176.600 -0.218 0.000 1.018 163 K CA 0.079 56.238 56.287 -0.212 0.000 0.962 163 K CB 0.559 32.973 32.500 -0.144 0.000 0.953 163 K HN 0.556 nan 8.250 nan 0.000 0.475 164 L N 2.557 123.636 121.223 -0.241 0.000 2.334 164 L HA 0.334 4.670 4.340 -0.007 0.000 0.276 164 L C -0.254 176.540 176.870 -0.128 0.000 1.014 164 L CA -1.465 53.283 54.840 -0.153 0.000 0.815 164 L CB 1.799 43.788 42.059 -0.117 0.000 1.268 164 L HN 0.310 nan 8.230 nan 0.000 0.428 165 V N 2.606 122.464 119.914 -0.093 0.000 2.584 165 V HA 0.068 4.184 4.120 -0.007 0.000 0.303 165 V C 1.238 177.293 176.094 -0.064 0.000 1.035 165 V CA 1.858 64.115 62.300 -0.071 0.000 1.172 165 V CB 0.266 32.056 31.823 -0.055 0.000 0.896 165 V HN 1.158 nan 8.190 nan 0.000 0.486 166 G N 3.023 111.787 108.800 -0.059 0.000 2.175 166 G HA2 0.180 4.136 3.960 -0.007 0.000 0.244 166 G HA3 0.180 4.136 3.960 -0.007 0.000 0.244 166 G C 0.837 175.703 174.900 -0.057 0.000 0.982 166 G CA 0.053 45.124 45.100 -0.048 0.000 0.641 166 G HN 2.473 nan 8.290 nan 0.000 0.527 167 G N -1.504 107.243 108.800 -0.088 0.000 2.707 167 G HA2 0.533 4.489 3.960 -0.007 0.000 0.686 167 G HA3 0.533 4.489 3.960 -0.007 0.000 0.686 167 G C 1.094 175.910 174.900 -0.140 0.000 1.315 167 G CA 0.975 46.008 45.100 -0.111 0.000 0.832 167 G HN 2.663 nan 8.290 nan 0.000 0.573 168 G N -0.821 107.873 108.800 -0.176 0.000 2.796 168 G HA2 0.425 4.381 3.960 -0.007 0.000 0.571 168 G HA3 0.425 4.381 3.960 -0.007 0.000 0.571 168 G C -0.576 174.098 174.900 -0.377 0.000 1.370 168 G CA 0.753 45.776 45.100 -0.128 0.000 0.856 168 G HN 2.212 nan 8.290 nan 0.000 0.538 169 H N -1.679 117.399 119.070 0.012 0.000 2.961 169 H HA 0.687 5.239 4.556 -0.007 0.000 0.371 169 H C -0.461 174.888 175.328 0.035 0.000 1.190 169 H CA -0.681 55.376 56.048 0.016 0.000 1.138 169 H CB 1.863 31.644 29.762 0.032 0.000 1.816 169 H HN 0.722 nan 8.280 nan 0.000 0.551 170 L N 2.837 124.160 121.223 0.167 0.000 2.313 170 L HA 0.466 4.802 4.340 -0.007 0.000 0.283 170 L C -1.315 175.680 176.870 0.209 0.000 1.013 170 L CA -0.529 54.412 54.840 0.169 0.000 0.816 170 L CB 0.634 42.792 42.059 0.166 0.000 1.236 170 L HN 0.493 nan 8.230 nan 0.000 0.419 171 I N 4.346 125.019 120.570 0.171 0.000 2.428 171 I HA 0.428 4.594 4.170 -0.007 0.000 0.296 171 I C 0.145 176.303 176.117 0.068 0.000 0.985 171 I CA -0.389 60.988 61.300 0.129 0.000 1.260 171 I CB 1.029 39.073 38.000 0.075 0.000 1.389 171 I HN 0.839 nan 8.210 nan 0.000 0.484 172 C N 4.052 123.339 119.300 -0.022 0.000 2.889 172 C HA 0.639 5.095 4.460 -0.007 0.000 0.307 172 C C -0.327 174.572 174.990 -0.151 0.000 1.251 172 C CA -0.937 57.939 59.018 -0.237 0.000 1.593 172 C CB 1.956 29.214 27.740 -0.804 0.000 2.104 172 C HN 0.887 nan 8.230 nan 0.000 0.476 173 N N 0.750 119.358 118.700 -0.153 0.000 2.362 173 N HA 0.677 5.413 4.740 -0.007 0.000 0.298 173 N C -1.928 173.515 175.510 -0.112 0.000 1.048 173 N CA -0.282 52.710 53.050 -0.097 0.000 0.858 173 N CB 1.420 39.872 38.487 -0.059 0.000 1.218 173 N HN 0.693 nan 8.380 nan 0.000 0.488 174 L N 2.583 123.748 121.223 -0.096 0.000 2.341 174 L HA 0.471 4.807 4.340 -0.007 0.000 0.278 174 L C -0.203 176.629 176.870 -0.062 0.000 1.005 174 L CA -0.368 54.417 54.840 -0.092 0.000 0.818 174 L CB 1.674 43.657 42.059 -0.126 0.000 1.259 174 L HN 0.447 nan 8.230 nan 0.000 0.418 175 K N 2.179 122.546 120.400 -0.055 0.000 2.483 175 K HA 0.663 4.979 4.320 -0.007 0.000 0.256 175 K C -0.949 175.590 176.600 -0.102 0.000 0.961 175 K CA -0.374 55.880 56.287 -0.054 0.000 0.873 175 K CB 1.742 34.224 32.500 -0.031 0.000 1.107 175 K HN 0.535 nan 8.250 nan 0.000 0.432 176 S N 0.967 116.555 115.700 -0.186 0.000 2.568 176 S HA 0.541 5.007 4.470 -0.007 0.000 0.302 176 S C -0.535 173.720 174.600 -0.574 0.000 1.082 176 S CA -0.725 57.249 58.200 -0.377 0.000 1.009 176 S CB 1.933 64.838 63.200 -0.491 0.000 1.069 176 S HN 0.428 nan 8.310 nan 0.000 0.500 177 T N 2.550 116.725 114.554 -0.631 0.000 2.879 177 T HA 0.514 4.860 4.350 -0.007 0.000 0.290 177 T C -1.676 172.709 174.700 -0.525 0.000 0.993 177 T CA -0.358 61.432 62.100 -0.516 0.000 0.975 177 T CB 0.425 69.161 68.868 -0.220 0.000 0.981 177 T HN 0.440 nan 8.240 nan 0.000 0.439 178 Y N 2.214 122.463 120.300 -0.084 0.000 2.341 178 Y HA 0.650 5.192 4.550 -0.014 0.000 0.338 178 Y C 0.582 176.517 175.900 0.058 0.000 0.965 178 Y CA -1.234 56.873 58.100 0.012 0.000 1.108 178 Y CB 1.279 39.647 38.460 -0.153 0.000 1.180 178 Y HN 0.220 nan 8.280 nan 0.000 0.458 179 R N 1.486 122.236 120.500 0.418 0.000 2.561 179 R HA 0.465 4.801 4.340 -0.007 0.000 0.297 179 R C -0.737 175.798 176.300 0.392 0.000 0.969 179 R CA -0.802 55.513 56.100 0.359 0.000 0.879 179 R CB 2.404 32.818 30.300 0.190 0.000 1.178 179 R HN 0.656 nan 8.270 nan 0.000 0.445 180 S N 1.084 116.933 115.700 0.248 0.000 2.554 180 S HA 0.193 4.659 4.470 -0.007 0.000 0.278 180 S C 0.750 175.337 174.600 -0.022 0.000 1.242 180 S CA -0.436 57.722 58.200 -0.070 0.000 1.051 180 S CB 1.036 63.913 63.200 -0.539 0.000 0.986 180 S HN 0.508 nan 8.310 nan 0.000 0.502 181 K N 2.085 122.461 120.400 -0.040 0.000 2.366 181 K HA 0.115 4.431 4.320 -0.007 0.000 0.198 181 K C 0.626 177.190 176.600 -0.060 0.000 1.044 181 K CA 0.432 56.696 56.287 -0.038 0.000 0.973 181 K CB 0.072 32.551 32.500 -0.034 0.000 0.767 181 K HN 0.473 nan 8.250 nan 0.000 0.475 182 K N 1.901 122.237 120.400 -0.105 0.000 2.350 182 K HA 0.086 4.402 4.320 -0.007 0.000 0.279 182 K C -2.471 174.080 176.600 -0.081 0.000 1.027 182 K CA -1.988 54.241 56.287 -0.097 0.000 0.969 182 K CB 0.532 32.950 32.500 -0.136 0.000 0.954 182 K HN -0.236 nan 8.250 nan 0.000 0.474 183 P HA -0.086 nan 4.420 nan 0.000 0.265 183 P C -0.300 176.973 177.300 -0.046 0.000 1.187 183 P CA 0.172 63.249 63.100 -0.038 0.000 0.766 183 P CB 0.811 32.495 31.700 -0.027 0.000 0.820 184 A N 3.898 126.700 122.820 -0.030 0.000 1.940 184 A HA -0.249 4.067 4.320 -0.007 0.000 0.219 184 A C 1.810 179.379 177.584 -0.025 0.000 1.176 184 A CA 1.730 53.753 52.037 -0.025 0.000 0.631 184 A CB -0.905 18.095 19.000 -0.001 0.000 0.814 184 A HN 0.444 nan 8.150 nan 0.000 0.446 185 K N 0.747 121.135 120.400 -0.020 0.000 2.173 185 K HA -0.183 4.133 4.320 -0.007 0.000 0.207 185 K C 0.711 177.298 176.600 -0.021 0.000 1.046 185 K CA 1.676 57.953 56.287 -0.016 0.000 0.929 185 K CB -0.454 32.038 32.500 -0.013 0.000 0.720 185 K HN 0.954 nan 8.250 nan 0.000 0.453 186 N N -0.067 118.614 118.700 -0.033 0.000 2.599 186 N HA 0.243 4.979 4.740 -0.007 0.000 0.309 186 N C -1.170 174.304 175.510 -0.060 0.000 1.743 186 N CA -0.480 52.548 53.050 -0.037 0.000 0.918 186 N CB 0.143 38.613 38.487 -0.029 0.000 1.339 186 N HN -0.028 nan 8.380 nan 0.000 0.493 187 L N -3.038 118.144 121.223 -0.069 0.000 2.493 187 L HA 0.584 4.920 4.340 -0.007 0.000 0.265 187 L C -1.024 175.808 176.870 -0.063 0.000 0.954 187 L CA -0.868 53.910 54.840 -0.104 0.000 0.844 187 L CB 1.966 43.906 42.059 -0.199 0.000 1.302 187 L HN -0.081 nan 8.230 nan 0.000 0.405 188 K N 2.735 123.102 120.400 -0.054 0.000 2.264 188 K HA 0.512 4.828 4.320 -0.007 0.000 0.277 188 K C -0.927 175.680 176.600 0.012 0.000 1.067 188 K CA -0.481 55.797 56.287 -0.016 0.000 0.900 188 K CB 1.480 33.972 32.500 -0.013 0.000 1.124 188 K HN 0.703 nan 8.250 nan 0.000 0.469 189 V N 6.847 126.795 119.914 0.056 0.000 2.530 189 V HA 0.192 4.308 4.120 -0.007 0.000 0.282 189 V C -1.496 174.636 176.094 0.062 0.000 1.048 189 V CA -1.371 60.994 62.300 0.108 0.000 0.997 189 V CB 0.648 32.539 31.823 0.113 0.000 0.987 189 V HN 0.721 nan 8.190 nan 0.000 0.477 190 P HA 0.260 nan 4.420 nan 0.000 0.274 190 P C 0.297 177.677 177.300 0.133 0.000 1.256 190 P CA -0.071 63.077 63.100 0.080 0.000 0.795 190 P CB 0.754 32.467 31.700 0.022 0.000 1.038 191 G N -0.324 108.590 108.800 0.190 0.000 2.611 191 G HA2 0.265 4.221 3.960 -0.007 0.000 0.273 191 G HA3 0.265 4.221 3.960 -0.007 0.000 0.273 191 G C -0.262 174.802 174.900 0.274 0.000 1.305 191 G CA -0.642 44.568 45.100 0.183 0.000 1.010 191 G HN 0.377 nan 8.290 nan 0.000 0.509 192 V N 0.621 120.651 119.914 0.194 0.000 2.694 192 V HA 0.325 4.441 4.120 -0.007 0.000 0.306 192 V C 0.067 176.296 176.094 0.225 0.000 1.054 192 V CA 0.876 63.255 62.300 0.132 0.000 1.161 192 V CB -0.867 30.987 31.823 0.051 0.000 0.916 192 V HN 0.750 nan 8.190 nan 0.000 0.490 193 Y N 3.640 123.800 120.300 -0.233 0.000 2.744 193 Y HA 0.784 5.329 4.550 -0.010 0.000 0.330 193 Y C -1.765 173.722 175.900 -0.688 0.000 1.263 193 Y CA -1.809 56.110 58.100 -0.301 0.000 1.065 193 Y CB 1.497 39.902 38.460 -0.091 0.000 1.306 193 Y HN 0.404 nan 8.280 nan 0.000 0.459 194 Y N 0.032 120.389 120.300 0.096 0.000 2.545 194 Y HA 0.723 5.270 4.550 -0.005 0.000 0.348 194 Y C -1.061 174.830 175.900 -0.015 0.000 1.002 194 Y CA -1.460 56.617 58.100 -0.037 0.000 1.039 194 Y CB 2.469 40.943 38.460 0.023 0.000 1.271 194 Y HN 0.533 nan 8.280 nan 0.000 0.467 195 V N 2.614 122.562 119.914 0.057 0.000 2.483 195 V HA 0.336 4.452 4.120 -0.007 0.000 0.297 195 V C -1.112 174.985 176.094 0.005 0.000 1.027 195 V CA -0.892 61.411 62.300 0.005 0.000 0.855 195 V CB 1.708 33.494 31.823 -0.061 0.000 0.995 195 V HN 0.708 nan 8.190 nan 0.000 0.424 196 D N 4.920 125.319 120.400 -0.002 0.000 2.168 196 D HA 0.667 5.303 4.640 -0.007 0.000 0.246 196 D C -0.177 176.102 176.300 -0.035 0.000 1.050 196 D CA -0.357 53.637 54.000 -0.010 0.000 0.857 196 D CB 2.111 42.912 40.800 0.001 0.000 1.169 196 D HN 0.655 nan 8.370 nan 0.000 0.453 197 R N 0.374 120.849 120.500 -0.041 0.000 2.774 197 R HA 0.673 5.009 4.340 -0.007 0.000 0.272 197 R C -0.646 175.638 176.300 -0.026 0.000 1.000 197 R CA -1.146 54.921 56.100 -0.055 0.000 0.906 197 R CB 2.321 32.556 30.300 -0.107 0.000 1.227 197 R HN 0.147 nan 8.270 nan 0.000 0.468 198 R N 2.237 122.728 120.500 -0.015 0.000 2.521 198 R HA 0.329 4.665 4.340 -0.007 0.000 0.295 198 R C -1.421 174.896 176.300 0.029 0.000 1.183 198 R CA -0.558 55.558 56.100 0.027 0.000 0.957 198 R CB 1.287 31.619 30.300 0.052 0.000 1.171 198 R HN 0.759 nan 8.270 nan 0.000 0.494 199 L N 3.827 125.072 121.223 0.036 0.000 2.275 199 L HA 0.501 4.837 4.340 -0.007 0.000 0.288 199 L C -0.909 176.043 176.870 0.137 0.000 1.046 199 L CA -0.237 54.633 54.840 0.049 0.000 0.805 199 L CB 1.214 43.273 42.059 -0.000 0.000 1.193 199 L HN 0.676 nan 8.230 nan 0.000 0.426 200 E N 3.629 123.911 120.200 0.136 0.000 2.314 200 E HA 0.321 4.667 4.350 -0.007 0.000 0.272 200 E C -1.379 175.284 176.600 0.106 0.000 0.884 200 E CA -0.976 55.504 56.400 0.135 0.000 0.753 200 E CB 2.488 32.259 29.700 0.118 0.000 1.213 200 E HN 0.442 nan 8.360 nan 0.000 0.432 201 R N 3.578 124.127 120.500 0.081 0.000 2.216 201 R HA 0.179 4.515 4.340 -0.007 0.000 0.332 201 R C 0.428 176.719 176.300 -0.015 0.000 1.056 201 R CA 0.010 56.120 56.100 0.016 0.000 0.901 201 R CB 0.231 30.534 30.300 0.005 0.000 1.039 201 R HN 0.554 nan 8.270 nan 0.000 0.456 202 I N 2.488 123.031 120.570 -0.044 0.000 2.429 202 I HA 0.110 4.276 4.170 -0.007 0.000 0.247 202 I C 0.395 176.476 176.117 -0.060 0.000 1.099 202 I CA 1.025 62.297 61.300 -0.046 0.000 1.422 202 I CB -0.571 37.401 38.000 -0.045 0.000 1.112 202 I HN 0.585 nan 8.210 nan 0.000 0.430 203 K N 0.778 121.118 120.400 -0.100 0.000 2.508 203 K HA 0.408 4.724 4.320 -0.007 0.000 0.260 203 K C -1.077 175.414 176.600 -0.181 0.000 0.949 203 K CA -0.518 55.717 56.287 -0.087 0.000 0.834 203 K CB 3.081 35.578 32.500 -0.006 0.000 1.365 203 K HN 0.027 nan 8.250 nan 0.000 0.437 204 E N 0.304 120.425 120.200 -0.130 0.000 2.383 204 E HA 0.773 5.119 4.350 -0.007 0.000 0.275 204 E C -1.800 174.779 176.600 -0.036 0.000 0.918 204 E CA -1.021 55.275 56.400 -0.174 0.000 0.764 204 E CB 2.087 31.647 29.700 -0.234 0.000 1.252 204 E HN 0.569 nan 8.360 nan 0.000 0.449 205 A N 1.941 124.772 122.820 0.019 0.000 2.539 205 A HA 0.687 5.003 4.320 -0.007 0.000 0.296 205 A C -1.177 176.407 177.584 0.000 0.000 1.073 205 A CA -0.531 51.526 52.037 0.033 0.000 0.700 205 A CB 0.756 19.802 19.000 0.077 0.000 1.296 205 A HN 0.761 nan 8.150 nan 0.000 0.405 206 D N 1.692 122.081 120.400 -0.018 0.000 2.812 206 D HA -0.137 4.499 4.640 -0.007 0.000 0.237 206 D C -0.433 175.840 176.300 -0.046 0.000 1.162 206 D CA 1.577 55.562 54.000 -0.025 0.000 0.740 206 D CB -1.310 39.482 40.800 -0.012 0.000 1.000 206 D HN 0.860 nan 8.370 nan 0.000 0.416 207 K N 0.103 120.467 120.400 -0.061 0.000 3.490 207 K HA -0.243 4.073 4.320 -0.007 0.000 0.273 207 K C 0.191 176.725 176.600 -0.110 0.000 0.916 207 K CA 1.179 57.417 56.287 -0.082 0.000 0.718 207 K CB -1.152 31.303 32.500 -0.074 0.000 1.477 207 K HN 0.525 nan 8.250 nan 0.000 0.452 208 E N -2.659 117.452 120.200 -0.149 0.000 2.971 208 E HA -0.195 4.151 4.350 -0.007 0.000 0.278 208 E C 0.645 177.123 176.600 -0.204 0.000 1.009 208 E CA 1.631 57.873 56.400 -0.262 0.000 0.862 208 E CB -1.787 27.756 29.700 -0.262 0.000 1.436 208 E HN 0.576 nan 8.360 nan 0.000 0.434 209 T N -1.186 113.313 114.554 -0.092 0.000 2.951 209 T HA -0.064 4.282 4.350 -0.007 0.000 0.268 209 T C 0.168 174.885 174.700 0.028 0.000 1.073 209 T CA 1.288 63.380 62.100 -0.014 0.000 1.134 209 T CB -0.073 68.802 68.868 0.012 0.000 0.884 209 T HN 0.361 nan 8.240 nan 0.000 0.479 210 Y N 1.100 121.307 120.300 -0.156 0.000 2.391 210 Y HA 0.565 5.110 4.550 -0.007 0.000 0.341 210 Y C -1.487 174.244 175.900 -0.282 0.000 0.965 210 Y CA -1.515 56.481 58.100 -0.173 0.000 1.067 210 Y CB 1.432 39.822 38.460 -0.117 0.000 1.199 210 Y HN -0.250 nan 8.280 nan 0.000 0.450 211 V N 6.079 125.340 119.914 -1.088 0.000 2.686 211 V HA 0.320 4.436 4.120 -0.007 0.000 0.306 211 V C -0.948 174.531 176.094 -1.025 0.000 1.065 211 V CA -1.042 60.647 62.300 -1.018 0.000 0.894 211 V CB 1.871 33.007 31.823 -1.145 0.000 1.004 211 V HN 0.797 nan 8.190 nan 0.000 0.424 212 E N 3.443 123.196 120.200 -0.744 0.000 2.175 212 E HA 0.556 4.902 4.350 -0.007 0.000 0.278 212 E C -0.982 175.476 176.600 -0.237 0.000 0.969 212 E CA -0.458 55.689 56.400 -0.421 0.000 0.796 212 E CB 1.696 31.259 29.700 -0.228 0.000 1.104 212 E HN 0.714 nan 8.360 nan 0.000 0.395 213 Q N 2.957 122.663 119.800 -0.157 0.000 2.323 213 Q HA 0.252 4.588 4.340 -0.007 0.000 0.271 213 Q C -1.822 174.184 176.000 0.010 0.000 1.048 213 Q CA -0.825 54.946 55.803 -0.054 0.000 0.792 213 Q CB 1.594 30.301 28.738 -0.052 0.000 1.280 213 Q HN 0.634 nan 8.270 nan 0.000 0.441 214 H N 1.712 120.753 119.070 -0.048 0.000 2.572 214 H HA 0.490 5.043 4.556 -0.005 0.000 0.359 214 H C -1.627 173.681 175.328 -0.033 0.000 1.134 214 H CA -0.399 55.619 56.048 -0.050 0.000 1.187 214 H CB 1.690 31.428 29.762 -0.040 0.000 1.597 214 H HN 0.621 nan 8.280 nan 0.000 0.524 215 E N 4.019 123.840 120.200 -0.631 0.000 2.293 215 E HA 0.473 4.819 4.350 -0.007 0.000 0.270 215 E C -1.573 174.726 176.600 -0.502 0.000 0.879 215 E CA -1.051 55.096 56.400 -0.420 0.000 0.756 215 E CB 1.932 31.489 29.700 -0.238 0.000 1.208 215 E HN 0.418 nan 8.360 nan 0.000 0.428 216 V N 2.169 121.956 119.914 -0.211 0.000 2.417 216 V HA 0.784 4.900 4.120 -0.007 0.000 0.291 216 V C -0.469 175.580 176.094 -0.074 0.000 1.024 216 V CA -0.577 61.670 62.300 -0.089 0.000 0.861 216 V CB 1.143 32.986 31.823 0.033 0.000 0.985 216 V HN 0.726 nan 8.190 nan 0.000 0.436 217 A N 4.481 127.260 122.820 -0.068 0.000 2.408 217 A HA 0.874 5.190 4.320 -0.007 0.000 0.295 217 A C -1.230 176.317 177.584 -0.062 0.000 1.040 217 A CA -0.508 51.482 52.037 -0.079 0.000 0.707 217 A CB 1.907 20.829 19.000 -0.130 0.000 1.235 217 A HN 0.670 nan 8.150 nan 0.000 0.418 218 V N 1.812 121.689 119.914 -0.061 0.000 2.577 218 V HA 0.715 4.831 4.120 -0.007 0.000 0.303 218 V C 0.496 176.544 176.094 -0.078 0.000 1.042 218 V CA -0.323 61.941 62.300 -0.060 0.000 0.872 218 V CB 1.497 33.307 31.823 -0.022 0.000 0.998 218 V HN 1.325 nan 8.190 nan 0.000 0.423 219 A N 5.710 128.437 122.820 -0.155 0.000 2.293 219 A HA 1.004 5.320 4.320 -0.007 0.000 0.302 219 A C 0.013 177.558 177.584 -0.064 0.000 1.119 219 A CA -0.544 51.422 52.037 -0.117 0.000 0.823 219 A CB 0.872 19.645 19.000 -0.378 0.000 1.097 219 A HN 1.045 nan 8.150 nan 0.000 0.491 220 R N 0.084 120.606 120.500 0.036 0.000 2.663 220 R HA 0.525 4.861 4.340 -0.007 0.000 0.267 220 R C -1.808 174.559 176.300 0.111 0.000 1.038 220 R CA -0.821 55.288 56.100 0.015 0.000 0.886 220 R CB 0.442 30.787 30.300 0.074 0.000 1.249 220 R HN 0.484 nan 8.270 nan 0.000 0.463 221 Y N 0.251 120.671 120.300 0.201 0.000 2.281 221 Y HA 0.280 4.826 4.550 -0.007 0.000 0.337 221 Y C 0.873 176.907 175.900 0.224 0.000 1.304 221 Y CA -1.057 57.197 58.100 0.257 0.000 1.465 221 Y CB 0.662 39.214 38.460 0.153 0.000 1.350 221 Y HN 0.643 nan 8.280 nan 0.000 0.575 222 C N 2.647 122.196 119.300 0.414 0.000 2.576 222 C HA 0.085 4.541 4.460 -0.007 0.000 0.401 222 C C 1.515 176.577 174.990 0.120 0.000 1.314 222 C CA -0.652 58.439 59.018 0.123 0.000 1.855 222 C CB -0.964 26.795 27.740 0.032 0.000 2.537 222 C HN 0.814 nan 8.230 nan 0.000 0.578 223 D N 2.858 123.298 120.400 0.067 0.000 2.219 223 D HA -0.016 4.620 4.640 -0.007 0.000 0.205 223 D C 0.912 177.229 176.300 0.029 0.000 0.970 223 D CA 0.910 54.942 54.000 0.053 0.000 0.851 223 D CB -0.012 40.806 40.800 0.030 0.000 0.943 223 D HN 0.644 nan 8.370 nan 0.000 0.488 224 L N 2.645 123.874 121.223 0.010 0.000 2.485 224 L HA 0.080 4.416 4.340 -0.007 0.000 0.275 224 L C -1.600 175.274 176.870 0.007 0.000 1.207 224 L CA -1.327 53.514 54.840 0.000 0.000 0.855 224 L CB -0.227 41.823 42.059 -0.014 0.000 1.114 224 L HN -0.047 nan 8.230 nan 0.000 0.485 225 P HA 0.028 nan 4.420 nan 0.000 0.267 225 P C -0.758 176.543 177.300 0.002 0.000 1.200 225 P CA -0.267 62.835 63.100 0.004 0.000 0.772 225 P CB 0.940 32.641 31.700 0.002 0.000 0.855 226 S N 0.995 116.696 115.700 0.001 0.000 2.500 226 S HA 0.322 4.788 4.470 -0.007 0.000 0.301 226 S C 0.438 175.036 174.600 -0.002 0.000 1.092 226 S CA -0.861 57.339 58.200 -0.000 0.000 1.030 226 S CB 1.505 64.705 63.200 -0.000 0.000 1.031 226 S HN 0.311 nan 8.310 nan 0.000 0.483 227 K N 2.451 122.850 120.400 -0.002 0.000 2.505 227 K HA 0.248 4.564 4.320 -0.007 0.000 0.192 227 K C -0.076 176.522 176.600 -0.004 0.000 1.025 227 K CA 0.100 56.386 56.287 -0.003 0.000 1.086 227 K CB -0.109 32.389 32.500 -0.003 0.000 0.840 227 K HN 0.459 nan 8.250 nan 0.000 0.514 228 L N 0.000 121.220 121.223 -0.004 0.000 2.949 228 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 228 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502