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 3a5w_1_H DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.238 177.300 -0.104 0.000 1.155 2 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 2 P CB 0.000 31.666 31.700 -0.057 0.000 0.726 3 G N -0.673 108.048 108.800 -0.132 0.000 2.742 3 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 3 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 3 G C -1.546 173.281 174.900 -0.122 0.000 1.436 3 G CA -0.481 44.531 45.100 -0.147 0.000 0.928 3 G HN 0.463 nan 8.290 nan 0.000 0.520 4 S N 0.339 115.992 115.700 -0.079 0.000 2.457 4 S HA 0.712 5.182 4.470 -0.000 0.000 0.289 4 S C 0.199 174.790 174.600 -0.016 0.000 1.163 4 S CA -0.737 57.436 58.200 -0.044 0.000 1.078 4 S CB -0.032 63.149 63.200 -0.030 0.000 0.987 4 S HN 0.836 nan 8.310 nan 0.000 0.482 5 I N 2.362 122.938 120.570 0.010 0.000 2.846 5 I HA 0.752 4.922 4.170 -0.000 0.000 0.307 5 I C -2.626 173.541 176.117 0.084 0.000 1.053 5 I CA -2.877 58.475 61.300 0.087 0.000 1.050 5 I CB 1.150 39.224 38.000 0.122 0.000 1.239 5 I HN 0.341 nan 8.210 nan 0.000 0.439 6 P HA 0.400 nan 4.420 nan 0.000 0.272 6 P C -1.165 176.221 177.300 0.142 0.000 1.240 6 P CA -0.259 62.886 63.100 0.075 0.000 0.791 6 P CB 0.591 32.287 31.700 -0.006 0.000 0.978 7 L N 1.221 122.500 121.223 0.093 0.000 2.346 7 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 7 L C 0.434 177.358 176.870 0.091 0.000 1.006 7 L CA -1.156 53.739 54.840 0.092 0.000 0.817 7 L CB 1.260 43.351 42.059 0.052 0.000 1.272 7 L HN 0.290 nan 8.230 nan 0.000 0.421 8 I N 3.286 123.910 120.570 0.090 0.000 3.015 8 I HA -0.158 4.012 4.170 -0.000 0.000 0.309 8 I C 1.333 177.474 176.117 0.040 0.000 1.229 8 I CA 1.480 62.819 61.300 0.064 0.000 1.430 8 I CB -0.126 37.904 38.000 0.050 0.000 1.347 8 I HN 1.045 nan 8.210 nan 0.000 0.544 9 G N 4.359 113.176 108.800 0.028 0.000 2.176 9 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 9 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 9 G C 0.083 174.990 174.900 0.012 0.000 0.986 9 G CA -0.353 44.754 45.100 0.012 0.000 0.643 9 G HN 0.642 nan 8.290 nan 0.000 0.522 10 E N 0.366 120.581 120.200 0.024 0.000 2.319 10 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 10 E C 0.591 177.207 176.600 0.027 0.000 1.050 10 E CA -0.853 55.558 56.400 0.018 0.000 0.878 10 E CB 0.998 30.705 29.700 0.012 0.000 1.066 10 E HN 0.197 nan 8.360 nan 0.000 0.406 11 R N 1.707 122.223 120.500 0.026 0.000 2.537 11 R HA 0.042 4.382 4.340 -0.000 0.000 0.280 11 R C -0.338 176.007 176.300 0.076 0.000 1.058 11 R CA -0.166 55.968 56.100 0.056 0.000 1.057 11 R CB 0.254 30.582 30.300 0.047 0.000 0.973 11 R HN 0.445 nan 8.270 nan 0.000 0.438 12 F N 6.047 126.004 119.950 0.011 0.000 2.629 12 F HA 0.029 4.556 4.527 -0.000 0.000 0.377 12 F C -1.601 174.207 175.800 0.014 0.000 1.101 12 F CA -1.049 56.961 58.000 0.017 0.000 1.301 12 F CB 0.397 39.451 39.000 0.091 0.000 1.062 12 F HN 0.441 nan 8.300 nan 0.000 0.583 13 P HA -0.062 nan 4.420 nan 0.000 0.262 13 P C -0.956 176.302 177.300 -0.070 0.000 1.199 13 P CA 0.126 63.034 63.100 -0.321 0.000 0.763 13 P CB 0.356 31.786 31.700 -0.451 0.000 0.790 14 E N 4.964 125.177 120.200 0.020 0.000 2.366 14 E HA 0.252 4.601 4.350 -0.000 0.000 0.266 14 E C -0.351 176.278 176.600 0.048 0.000 1.015 14 E CA -0.025 56.419 56.400 0.074 0.000 0.906 14 E CB 0.088 29.819 29.700 0.051 0.000 0.979 14 E HN 0.404 nan 8.360 nan 0.000 0.443 15 M N 1.826 121.471 119.600 0.074 0.000 2.605 15 M HA 0.356 4.836 4.480 -0.000 0.000 0.281 15 M C -1.411 174.913 176.300 0.039 0.000 1.166 15 M CA -0.943 54.386 55.300 0.049 0.000 0.875 15 M CB 1.671 34.304 32.600 0.056 0.000 1.732 15 M HN 0.327 nan 8.290 nan 0.000 0.504 16 E N 2.134 122.343 120.200 0.016 0.000 2.175 16 E HA 0.681 5.030 4.350 -0.000 0.000 0.278 16 E C -1.400 175.196 176.600 -0.007 0.000 0.969 16 E CA -0.857 55.541 56.400 -0.003 0.000 0.796 16 E CB 1.975 31.671 29.700 -0.007 0.000 1.104 16 E HN 0.669 nan 8.360 nan 0.000 0.395 17 V N 0.950 120.849 119.914 -0.025 0.000 2.789 17 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 17 V C -0.422 175.646 176.094 -0.044 0.000 1.073 17 V CA -0.750 61.535 62.300 -0.026 0.000 0.921 17 V CB 1.860 33.672 31.823 -0.018 0.000 1.009 17 V HN 0.572 nan 8.190 nan 0.000 0.426 18 T N 3.820 118.355 114.554 -0.032 0.000 2.744 18 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 18 T C 0.330 175.013 174.700 -0.028 0.000 0.957 18 T CA 0.288 62.364 62.100 -0.039 0.000 1.002 18 T CB 0.901 69.743 68.868 -0.043 0.000 0.919 18 T HN 1.255 nan 8.240 nan 0.000 0.468 19 T N -0.752 113.782 114.554 -0.034 0.000 2.949 19 T HA 0.351 4.700 4.350 -0.000 0.000 0.287 19 T C 0.915 175.627 174.700 0.020 0.000 1.034 19 T CA -0.879 61.214 62.100 -0.011 0.000 1.018 19 T CB 1.202 70.032 68.868 -0.064 0.000 1.135 19 T HN 0.452 nan 8.240 nan 0.000 0.532 20 D N -1.152 119.286 120.400 0.064 0.000 2.403 20 D HA -0.111 4.529 4.640 -0.000 0.000 0.227 20 D C 1.013 177.451 176.300 0.231 0.000 0.995 20 D CA 0.975 55.038 54.000 0.105 0.000 0.928 20 D CB -0.694 40.189 40.800 0.138 0.000 0.887 20 D HN 0.855 nan 8.370 nan 0.000 0.529 21 H N -1.107 117.946 119.070 -0.027 0.000 2.705 21 H HA 0.430 4.986 4.556 -0.000 0.000 0.269 21 H C 0.893 176.192 175.328 -0.048 0.000 0.998 21 H CA -0.200 55.828 56.048 -0.034 0.000 1.193 21 H CB 0.976 30.720 29.762 -0.030 0.000 1.485 21 H HN 0.292 nan 8.280 nan 0.000 0.521 22 G N 0.621 109.453 108.800 0.053 0.000 2.381 22 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.672 22 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.672 22 G C -1.270 173.602 174.900 -0.047 0.000 1.324 22 G CA -0.780 44.317 45.100 -0.006 0.000 0.975 22 G HN 0.049 nan 8.290 nan 0.000 0.593 23 V N 1.014 120.893 119.914 -0.058 0.000 2.509 23 V HA 0.704 4.823 4.120 -0.000 0.000 0.284 23 V C 0.995 177.017 176.094 -0.121 0.000 1.047 23 V CA 0.325 62.581 62.300 -0.073 0.000 0.952 23 V CB 0.827 32.622 31.823 -0.047 0.000 0.988 23 V HN 1.106 nan 8.190 nan 0.000 0.469 24 I N 0.980 121.455 120.570 -0.159 0.000 3.074 24 I HA 0.669 4.839 4.170 -0.000 0.000 0.310 24 I C -0.756 175.283 176.117 -0.129 0.000 1.153 24 I CA -1.167 59.998 61.300 -0.226 0.000 0.993 24 I CB 2.346 40.017 38.000 -0.548 0.000 1.237 24 I HN 0.409 nan 8.210 nan 0.000 0.443 25 K N 3.602 123.951 120.400 -0.085 0.000 2.240 25 K HA 0.622 4.942 4.320 -0.000 0.000 0.271 25 K C -1.452 175.132 176.600 -0.027 0.000 1.018 25 K CA -0.594 55.675 56.287 -0.030 0.000 0.874 25 K CB 1.268 33.767 32.500 -0.002 0.000 1.098 25 K HN 0.614 nan 8.250 nan 0.000 0.458 26 L N 6.357 127.586 121.223 0.009 0.000 2.322 26 L HA 0.393 4.733 4.340 -0.000 0.000 0.279 26 L C -1.525 175.451 176.870 0.177 0.000 1.036 26 L CA -2.046 52.811 54.840 0.028 0.000 0.807 26 L CB 1.815 43.888 42.059 0.024 0.000 1.226 26 L HN 0.586 nan 8.230 nan 0.000 0.433 27 P HA 0.008 nan 4.420 nan 0.000 0.245 27 P C 0.309 177.675 177.300 0.111 0.000 1.206 27 P CA 0.283 63.488 63.100 0.175 0.000 0.781 27 P CB 0.318 32.237 31.700 0.365 0.000 0.994 28 D N 0.022 120.465 120.400 0.072 0.000 2.133 28 D HA -0.238 4.402 4.640 -0.000 0.000 0.192 28 D C 1.839 178.116 176.300 -0.038 0.000 1.001 28 D CA 1.495 55.512 54.000 0.028 0.000 0.844 28 D CB -1.445 39.368 40.800 0.021 0.000 0.944 28 D HN 0.339 nan 8.370 nan 0.000 0.447 29 H N -1.242 117.703 119.070 -0.208 0.000 2.466 29 H HA -0.196 4.359 4.556 -0.000 0.000 0.297 29 H C 1.195 176.217 175.328 -0.510 0.000 1.113 29 H CA 1.728 57.536 56.048 -0.399 0.000 1.273 29 H CB -0.068 29.356 29.762 -0.565 0.000 1.371 29 H HN 0.304 nan 8.280 nan 0.000 0.528 30 Y N -2.532 117.697 120.300 -0.117 0.000 2.558 30 Y HA 0.089 4.638 4.550 -0.000 0.000 0.273 30 Y C 2.464 178.371 175.900 0.012 0.000 1.100 30 Y CA 0.430 58.489 58.100 -0.067 0.000 1.276 30 Y CB 0.022 38.489 38.460 0.012 0.000 1.196 30 Y HN -0.012 nan 8.280 nan 0.000 0.527 31 V N 0.448 120.465 119.914 0.172 0.000 2.231 31 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 31 V C 2.515 178.637 176.094 0.046 0.000 1.058 31 V CA 2.512 64.876 62.300 0.106 0.000 1.022 31 V CB -1.231 30.642 31.823 0.084 0.000 0.640 31 V HN 0.601 nan 8.190 nan 0.000 0.445 32 S N -0.241 115.457 115.700 -0.004 0.000 2.440 32 S HA -0.320 4.150 4.470 -0.000 0.000 0.240 32 S C 1.720 176.296 174.600 -0.039 0.000 1.014 32 S CA 2.070 60.249 58.200 -0.034 0.000 0.980 32 S CB -0.497 62.661 63.200 -0.071 0.000 0.775 32 S HN 0.777 nan 8.310 nan 0.000 0.499 33 Q N -0.018 119.761 119.800 -0.036 0.000 2.319 33 Q HA 0.350 4.690 4.340 -0.000 0.000 0.202 33 Q C 1.239 177.274 176.000 0.057 0.000 0.896 33 Q CA 0.220 56.019 55.803 -0.008 0.000 0.942 33 Q CB 0.347 29.069 28.738 -0.027 0.000 1.083 33 Q HN 0.762 nan 8.270 nan 0.000 0.510 34 G N 1.682 110.529 108.800 0.079 0.000 2.143 34 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 34 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 34 G C -0.141 174.867 174.900 0.180 0.000 0.991 34 G CA 0.150 45.315 45.100 0.108 0.000 0.689 34 G HN 0.166 nan 8.290 nan 0.000 0.522 35 K N -0.711 119.824 120.400 0.226 0.000 2.221 35 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 35 K C 0.039 176.872 176.600 0.389 0.000 0.944 35 K CA -1.011 55.467 56.287 0.319 0.000 0.823 35 K CB 0.974 33.658 32.500 0.305 0.000 1.113 35 K HN 0.132 nan 8.250 nan 0.000 0.431 36 W N 3.237 124.595 121.300 0.096 0.000 2.093 36 W HA 0.220 4.880 4.660 -0.000 0.000 0.352 36 W C 0.239 176.772 176.519 0.023 0.000 1.294 36 W CA -0.043 57.317 57.345 0.024 0.000 1.290 36 W CB 0.004 29.441 29.460 -0.038 0.000 1.149 36 W HN 0.404 nan 8.180 nan 0.000 0.606 37 F N -1.524 118.409 119.950 -0.029 0.000 2.613 37 F HA 0.735 5.262 4.527 -0.000 0.000 0.310 37 F C -1.261 174.450 175.800 -0.148 0.000 1.085 37 F CA -1.805 56.033 58.000 -0.271 0.000 0.945 37 F CB 0.680 39.193 39.000 -0.812 0.000 1.298 37 F HN -0.078 nan 8.300 nan 0.000 0.455 38 V N 4.069 123.923 119.914 -0.099 0.000 2.318 38 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 38 V C -0.564 175.523 176.094 -0.011 0.000 1.030 38 V CA -0.557 61.684 62.300 -0.097 0.000 0.844 38 V CB 0.981 32.714 31.823 -0.150 0.000 1.015 38 V HN 0.687 nan 8.190 nan 0.000 0.460 39 L N 8.490 129.751 121.223 0.064 0.000 2.283 39 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 39 L C -0.516 176.460 176.870 0.176 0.000 1.073 39 L CA -0.227 54.661 54.840 0.081 0.000 0.822 39 L CB -0.065 42.077 42.059 0.139 0.000 1.186 39 L HN 0.536 nan 8.230 nan 0.000 0.436 40 F N 2.641 122.532 119.950 -0.098 0.000 2.561 40 F HA 0.897 5.424 4.527 -0.000 0.000 0.321 40 F C -0.041 175.804 175.800 0.075 0.000 1.065 40 F CA -0.716 57.259 58.000 -0.041 0.000 0.934 40 F CB 1.408 40.281 39.000 -0.211 0.000 1.215 40 F HN 0.522 nan 8.300 nan 0.000 0.471 41 S N 0.607 116.443 115.700 0.226 0.000 2.677 41 S HA 0.763 5.233 4.470 -0.000 0.000 0.304 41 S C -1.368 173.452 174.600 0.366 0.000 1.108 41 S CA -0.541 57.779 58.200 0.199 0.000 0.944 41 S CB 1.798 65.096 63.200 0.163 0.000 1.127 41 S HN 1.286 nan 8.310 nan 0.000 0.511 42 H N -1.485 117.711 119.070 0.210 0.000 3.129 42 H HA 0.355 4.911 4.556 -0.000 0.000 0.342 42 H C -3.253 172.154 175.328 0.131 0.000 1.092 42 H CA -1.482 54.700 56.048 0.223 0.000 1.310 42 H CB 0.863 30.842 29.762 0.362 0.000 1.932 42 H HN 0.360 nan 8.280 nan 0.000 0.507 43 P HA 0.014 nan 4.420 nan 0.000 0.216 43 P C 0.021 177.199 177.300 -0.203 0.000 1.150 43 P CA 2.184 65.275 63.100 -0.014 0.000 0.837 43 P CB 0.326 32.038 31.700 0.019 0.000 0.786 44 A N -1.518 121.164 122.820 -0.230 0.000 2.582 44 A HA 0.385 4.705 4.320 -0.000 0.000 0.297 44 A C -1.355 176.002 177.584 -0.378 0.000 1.059 44 A CA -0.686 51.143 52.037 -0.346 0.000 0.705 44 A CB 0.494 19.145 19.000 -0.582 0.000 1.279 44 A HN -0.214 nan 8.150 nan 0.000 0.404 45 D N 0.302 120.373 120.400 -0.548 0.000 2.378 45 D HA 0.433 5.073 4.640 -0.000 0.000 0.238 45 D C 0.450 176.032 176.300 -1.197 0.000 1.180 45 D CA 0.801 53.956 54.000 -1.409 0.000 0.895 45 D CB -0.200 40.127 40.800 -0.788 0.000 1.192 45 D HN 0.575 nan 8.370 nan 0.000 0.438 46 F N -1.674 117.120 119.950 -1.928 0.000 3.091 46 F HA -0.259 4.268 4.527 -0.000 0.000 0.288 46 F C 0.469 175.897 175.800 -0.620 0.000 0.907 46 F CA 0.580 57.955 58.000 -1.042 0.000 1.028 46 F CB -2.055 36.531 39.000 -0.689 0.000 1.022 46 F HN 0.189 nan 8.300 nan 0.000 0.665 47 T N -2.388 111.905 114.554 -0.435 0.000 2.856 47 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 47 T C -1.222 173.435 174.700 -0.072 0.000 1.008 47 T CA -1.659 60.322 62.100 -0.199 0.000 0.997 47 T CB 2.702 71.465 68.868 -0.176 0.000 0.992 47 T HN -0.166 nan 8.240 nan 0.000 0.454 48 P HA -0.062 nan 4.420 nan 0.000 0.215 48 P C 1.612 178.964 177.300 0.087 0.000 1.157 48 P CA 0.581 63.703 63.100 0.036 0.000 0.859 48 P CB -0.042 31.672 31.700 0.023 0.000 0.786 49 V N 0.701 120.664 119.914 0.082 0.000 2.307 49 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 49 V C 3.003 179.193 176.094 0.160 0.000 1.045 49 V CA 2.062 64.427 62.300 0.109 0.000 1.024 49 V CB -1.706 30.178 31.823 0.101 0.000 0.651 49 V HN 0.153 nan 8.190 nan 0.000 0.449 50 C N 0.017 119.426 119.300 0.182 0.000 2.385 50 C HA -0.236 4.224 4.460 -0.000 0.000 0.275 50 C C 2.984 178.133 174.990 0.264 0.000 1.207 50 C CA 1.887 61.054 59.018 0.249 0.000 1.760 50 C CB -1.540 26.322 27.740 0.203 0.000 2.051 50 C HN 0.626 nan 8.230 nan 0.000 0.467 51 T N 0.827 115.541 114.554 0.267 0.000 2.746 51 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 51 T C 1.953 176.764 174.700 0.184 0.000 1.039 51 T CA 2.283 64.500 62.100 0.195 0.000 1.142 51 T CB -0.627 68.386 68.868 0.242 0.000 0.866 51 T HN 0.862 nan 8.240 nan 0.000 0.444 52 T N 0.941 115.601 114.554 0.175 0.000 2.788 52 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 52 T C 1.744 176.531 174.700 0.146 0.000 1.044 52 T CA 1.312 63.498 62.100 0.143 0.000 1.139 52 T CB -0.362 68.569 68.868 0.105 0.000 0.867 52 T HN 0.476 nan 8.240 nan 0.000 0.454 53 E N 0.215 120.535 120.200 0.199 0.000 2.047 53 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 53 E C 1.923 178.734 176.600 0.352 0.000 0.987 53 E CA 1.053 57.578 56.400 0.210 0.000 0.799 53 E CB -0.312 29.555 29.700 0.279 0.000 0.752 53 E HN 0.473 nan 8.360 nan 0.000 0.449 54 F N 0.779 120.848 119.950 0.198 0.000 2.120 54 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 54 F C 2.351 178.258 175.800 0.179 0.000 1.095 54 F CA 0.912 59.042 58.000 0.217 0.000 1.249 54 F CB -0.830 38.097 39.000 -0.121 0.000 0.995 54 F HN -0.108 nan 8.300 nan 0.000 0.480 55 V N -1.206 118.859 119.914 0.252 0.000 2.427 55 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 55 V C 2.489 178.658 176.094 0.125 0.000 1.051 55 V CA 1.887 64.280 62.300 0.156 0.000 1.048 55 V CB -0.784 31.114 31.823 0.125 0.000 0.666 55 V HN 0.454 nan 8.190 nan 0.000 0.456 56 S N -0.467 115.280 115.700 0.078 0.000 2.371 56 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 56 S C 1.935 176.501 174.600 -0.057 0.000 1.029 56 S CA 1.335 59.512 58.200 -0.038 0.000 0.978 56 S CB -0.442 62.676 63.200 -0.137 0.000 0.833 56 S HN 0.495 nan 8.310 nan 0.000 0.466 57 F N 2.090 121.993 119.950 -0.078 0.000 2.095 57 F HA -0.025 4.501 4.527 -0.000 0.000 0.298 57 F C 2.809 178.679 175.800 0.116 0.000 1.104 57 F CA 1.082 58.997 58.000 -0.142 0.000 1.232 57 F CB -0.770 37.899 39.000 -0.552 0.000 0.987 57 F HN 0.320 nan 8.300 nan 0.000 0.475 58 A N 0.174 123.252 122.820 0.431 0.000 1.892 58 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 58 A C 2.101 179.835 177.584 0.249 0.000 1.188 58 A CA 2.210 54.443 52.037 0.328 0.000 0.631 58 A CB -0.814 18.279 19.000 0.155 0.000 0.822 58 A HN 0.287 nan 8.150 nan 0.000 0.447 59 R N 0.071 120.676 120.500 0.176 0.000 2.127 59 R HA -0.065 4.274 4.340 -0.000 0.000 0.238 59 R C 1.748 178.142 176.300 0.158 0.000 1.134 59 R CA 1.888 58.067 56.100 0.132 0.000 0.975 59 R CB -0.468 29.878 30.300 0.076 0.000 0.865 59 R HN 0.545 nan 8.270 nan 0.000 0.447 60 R N -1.282 119.340 120.500 0.203 0.000 2.334 60 R HA 0.058 4.398 4.340 -0.000 0.000 0.216 60 R C 1.091 177.594 176.300 0.338 0.000 0.905 60 R CA 0.096 56.308 56.100 0.187 0.000 1.064 60 R CB -0.151 30.221 30.300 0.120 0.000 1.046 60 R HN 0.201 nan 8.270 nan 0.000 0.508 61 Y N 2.078 122.527 120.300 0.249 0.000 2.102 61 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 61 Y C 1.665 177.690 175.900 0.208 0.000 1.178 61 Y CA 1.952 60.206 58.100 0.257 0.000 1.146 61 Y CB 0.074 38.665 38.460 0.219 0.000 0.968 61 Y HN 0.062 nan 8.280 nan 0.000 0.504 62 E N -0.525 119.736 120.200 0.102 0.000 2.150 62 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 62 E C 1.762 178.337 176.600 -0.041 0.000 0.985 62 E CA 1.111 57.508 56.400 -0.005 0.000 0.814 62 E CB -0.065 29.684 29.700 0.080 0.000 0.752 62 E HN 0.525 nan 8.360 nan 0.000 0.466 63 D N -0.154 120.226 120.400 -0.033 0.000 2.097 63 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 63 D C 1.626 177.795 176.300 -0.217 0.000 0.984 63 D CA 0.930 54.857 54.000 -0.121 0.000 0.826 63 D CB -0.284 40.382 40.800 -0.223 0.000 0.973 63 D HN 0.138 nan 8.370 nan 0.000 0.460 64 F N 1.404 121.257 119.950 -0.161 0.000 2.069 64 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 64 F C 2.716 178.394 175.800 -0.204 0.000 1.113 64 F CA 1.001 58.888 58.000 -0.190 0.000 1.214 64 F CB -0.238 38.659 39.000 -0.172 0.000 0.978 64 F HN -0.113 nan 8.300 nan 0.000 0.474 65 Q N 0.015 119.748 119.800 -0.112 0.000 2.096 65 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 65 Q C 2.263 178.219 176.000 -0.074 0.000 0.982 65 Q CA 1.377 57.089 55.803 -0.152 0.000 0.850 65 Q CB -0.582 27.990 28.738 -0.276 0.000 0.901 65 Q HN 0.216 nan 8.270 nan 0.000 0.422 66 R N 0.962 121.419 120.500 -0.071 0.000 2.159 66 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 66 R C 1.768 178.037 176.300 -0.053 0.000 1.131 66 R CA 1.039 57.111 56.100 -0.047 0.000 0.982 66 R CB -0.374 29.905 30.300 -0.035 0.000 0.868 66 R HN 0.256 nan 8.270 nan 0.000 0.453 67 L N -1.187 119.987 121.223 -0.081 0.000 2.607 67 L HA 0.310 4.649 4.340 -0.000 0.000 0.228 67 L C 0.858 177.649 176.870 -0.132 0.000 1.123 67 L CA 0.324 55.089 54.840 -0.126 0.000 0.890 67 L CB 0.201 42.144 42.059 -0.194 0.000 1.103 67 L HN 0.477 nan 8.230 nan 0.000 0.468 68 G N 0.872 109.639 108.800 -0.054 0.000 2.182 68 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 68 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 68 G C -0.223 174.706 174.900 0.048 0.000 1.042 68 G CA -0.003 45.102 45.100 0.008 0.000 0.775 68 G HN 0.105 nan 8.290 nan 0.000 0.501 69 V N 0.557 120.494 119.914 0.038 0.000 2.487 69 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 69 V C -0.352 175.781 176.094 0.064 0.000 1.028 69 V CA -1.110 61.247 62.300 0.094 0.000 0.860 69 V CB 1.884 33.782 31.823 0.124 0.000 0.991 69 V HN 0.272 nan 8.190 nan 0.000 0.427 70 D N 3.506 123.935 120.400 0.048 0.000 2.229 70 D HA 0.609 5.249 4.640 -0.000 0.000 0.249 70 D C -0.551 175.666 176.300 -0.138 0.000 1.027 70 D CA -0.167 53.834 54.000 0.002 0.000 0.923 70 D CB 2.284 43.125 40.800 0.069 0.000 1.174 70 D HN 0.307 nan 8.370 nan 0.000 0.443 71 L N 2.090 123.221 121.223 -0.152 0.000 2.322 71 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 71 L C -0.217 176.501 176.870 -0.252 0.000 1.014 71 L CA -0.705 53.908 54.840 -0.378 0.000 0.815 71 L CB 1.996 43.574 42.059 -0.801 0.000 1.247 71 L HN 0.191 nan 8.230 nan 0.000 0.421 72 I N 1.570 121.957 120.570 -0.305 0.000 2.571 72 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 72 I C -0.010 175.731 176.117 -0.626 0.000 1.115 72 I CA -0.186 60.944 61.300 -0.282 0.000 1.045 72 I CB 1.871 39.767 38.000 -0.174 0.000 1.238 72 I HN 0.632 nan 8.210 nan 0.000 0.424 73 G N 5.989 114.394 108.800 -0.658 0.000 2.535 73 G HA2 0.656 4.616 3.960 -0.000 0.000 0.303 73 G HA3 0.656 4.616 3.960 -0.000 0.000 0.303 73 G C -1.590 173.086 174.900 -0.373 0.000 1.237 73 G CA -0.508 44.033 45.100 -0.932 0.000 0.986 73 G HN 0.584 nan 8.290 nan 0.000 0.494 74 L N 0.267 121.364 121.223 -0.209 0.000 2.588 74 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 74 L C -0.238 176.576 176.870 -0.092 0.000 0.935 74 L CA -0.312 54.483 54.840 -0.074 0.000 0.891 74 L CB 1.660 43.695 42.059 -0.041 0.000 1.318 74 L HN 0.974 nan 8.230 nan 0.000 0.409 75 S N 2.399 118.064 115.700 -0.058 0.000 2.685 75 S HA 0.565 5.035 4.470 -0.000 0.000 0.282 75 S C 0.594 175.208 174.600 0.023 0.000 1.159 75 S CA -0.098 58.003 58.200 -0.164 0.000 0.833 75 S CB 1.202 64.063 63.200 -0.565 0.000 1.151 75 S HN 1.594 nan 8.310 nan 0.000 0.485 76 V N -1.360 118.562 119.914 0.015 0.000 3.510 76 V HA 0.232 4.351 4.120 -0.000 0.000 0.270 76 V C 0.334 176.450 176.094 0.037 0.000 1.201 76 V CA 0.593 62.925 62.300 0.053 0.000 1.166 76 V CB -1.284 30.587 31.823 0.081 0.000 0.825 76 V HN 0.710 nan 8.190 nan 0.000 0.484 77 D N 1.639 122.056 120.400 0.030 0.000 2.433 77 D HA 0.336 4.976 4.640 -0.000 0.000 0.255 77 D C 0.524 176.666 176.300 -0.262 0.000 1.226 77 D CA 0.736 54.698 54.000 -0.063 0.000 1.015 77 D CB 1.699 42.478 40.800 -0.035 0.000 1.091 77 D HN 0.598 nan 8.370 nan 0.000 0.527 78 S N -1.133 114.408 115.700 -0.265 0.000 2.669 78 S HA 0.173 4.643 4.470 -0.000 0.000 0.270 78 S C 1.557 175.827 174.600 -0.550 0.000 1.225 78 S CA -0.645 57.380 58.200 -0.291 0.000 0.991 78 S CB 1.181 64.362 63.200 -0.031 0.000 0.987 78 S HN 0.312 nan 8.310 nan 0.000 0.552 79 V N -1.356 118.242 119.914 -0.527 0.000 2.469 79 V HA -0.114 4.005 4.120 -0.000 0.000 0.251 79 V C 1.883 177.780 176.094 -0.328 0.000 1.064 79 V CA 1.556 63.586 62.300 -0.452 0.000 1.066 79 V CB -1.731 29.808 31.823 -0.472 0.000 0.667 79 V HN 0.817 nan 8.190 nan 0.000 0.461 80 F N 1.453 121.392 119.950 -0.018 0.000 2.146 80 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 80 F C 3.024 178.875 175.800 0.084 0.000 1.096 80 F CA 1.693 59.718 58.000 0.040 0.000 1.275 80 F CB -0.822 38.195 39.000 0.028 0.000 1.008 80 F HN 0.201 nan 8.300 nan 0.000 0.480 81 S N -0.762 115.063 115.700 0.208 0.000 2.399 81 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 81 S C 2.031 176.786 174.600 0.258 0.000 1.022 81 S CA 1.293 59.633 58.200 0.234 0.000 0.983 81 S CB -0.442 62.846 63.200 0.147 0.000 0.803 81 S HN 0.347 nan 8.310 nan 0.000 0.480 82 H N 1.286 120.441 119.070 0.143 0.000 2.363 82 H HA 0.138 4.694 4.556 -0.000 0.000 0.301 82 H C 2.146 177.550 175.328 0.126 0.000 1.074 82 H CA 1.396 57.535 56.048 0.151 0.000 1.354 82 H CB -0.673 29.150 29.762 0.101 0.000 1.397 82 H HN 0.455 nan 8.280 nan 0.000 0.516 83 I N 0.772 121.489 120.570 0.246 0.000 2.163 83 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 83 I C 2.254 178.500 176.117 0.214 0.000 1.085 83 I CA 1.168 62.579 61.300 0.186 0.000 1.347 83 I CB -0.193 37.904 38.000 0.161 0.000 1.044 83 I HN 0.065 nan 8.210 nan 0.000 0.408 84 K N -0.018 120.553 120.400 0.284 0.000 2.097 84 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 84 K C 1.807 178.659 176.600 0.420 0.000 1.049 84 K CA 1.386 57.896 56.287 0.371 0.000 0.933 84 K CB -0.645 32.133 32.500 0.463 0.000 0.717 84 K HN 0.448 nan 8.250 nan 0.000 0.442 85 W N 2.695 123.951 121.300 -0.074 0.000 2.379 85 W HA -0.104 4.556 4.660 0.000 0.000 0.307 85 W C 1.786 178.218 176.519 -0.145 0.000 1.200 85 W CA 1.175 58.217 57.345 -0.506 0.000 1.297 85 W CB -0.301 28.593 29.460 -0.944 0.000 1.140 85 W HN -0.009 nan 8.180 nan 0.000 0.507 86 K N 0.026 120.362 120.400 -0.106 0.000 2.074 86 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 86 K C 1.948 178.553 176.600 0.010 0.000 1.048 86 K CA 2.149 58.353 56.287 -0.138 0.000 0.926 86 K CB -0.442 31.993 32.500 -0.109 0.000 0.713 86 K HN 0.241 nan 8.250 nan 0.000 0.444 87 E N -0.446 119.825 120.200 0.117 0.000 2.077 87 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 87 E C 1.745 178.498 176.600 0.254 0.000 0.989 87 E CA 1.174 57.671 56.400 0.161 0.000 0.800 87 E CB -0.123 29.694 29.700 0.195 0.000 0.746 87 E HN 0.424 nan 8.360 nan 0.000 0.452 88 W N 1.310 122.708 121.300 0.162 0.000 2.355 88 W HA -0.169 4.491 4.660 0.000 0.000 0.309 88 W C 1.851 178.474 176.519 0.174 0.000 1.206 88 W CA 1.331 58.815 57.345 0.232 0.000 1.284 88 W CB -0.180 29.461 29.460 0.302 0.000 1.145 88 W HN -0.061 nan 8.180 nan 0.000 0.502 89 I N 0.644 121.516 120.570 0.503 0.000 2.151 89 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 89 I C 2.471 178.618 176.117 0.049 0.000 1.080 89 I CA 2.173 63.629 61.300 0.260 0.000 1.339 89 I CB -0.789 37.230 38.000 0.032 0.000 1.039 89 I HN 0.141 nan 8.210 nan 0.000 0.409 90 E N 1.093 121.306 120.200 0.023 0.000 2.051 90 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 90 E C 2.384 178.956 176.600 -0.048 0.000 0.991 90 E CA 1.297 57.687 56.400 -0.018 0.000 0.799 90 E CB -0.056 29.635 29.700 -0.015 0.000 0.748 90 E HN 0.275 nan 8.360 nan 0.000 0.449 91 R N -0.709 119.763 120.500 -0.047 0.000 2.081 91 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 91 R C 2.084 178.201 176.300 -0.305 0.000 1.131 91 R CA 1.982 57.997 56.100 -0.141 0.000 0.960 91 R CB -0.136 30.105 30.300 -0.098 0.000 0.856 91 R HN 0.414 nan 8.270 nan 0.000 0.436 92 H N -1.276 117.509 119.070 -0.474 0.000 2.557 92 H HA 0.078 4.634 4.556 -0.000 0.000 0.281 92 H C 1.759 176.878 175.328 -0.348 0.000 0.990 92 H CA 0.585 56.284 56.048 -0.581 0.000 1.278 92 H CB 0.640 29.629 29.762 -1.288 0.000 1.451 92 H HN 0.180 nan 8.280 nan 0.000 0.516 93 I N -0.367 120.131 120.570 -0.120 0.000 2.867 93 I HA 0.088 4.258 4.170 -0.000 0.000 0.265 93 I C 1.748 177.852 176.117 -0.022 0.000 1.162 93 I CA 1.180 62.476 61.300 -0.007 0.000 1.471 93 I CB -0.732 37.316 38.000 0.081 0.000 1.123 93 I HN 0.377 nan 8.210 nan 0.000 0.440 94 G N 1.248 110.021 108.800 -0.045 0.000 2.131 94 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.223 94 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.223 94 G C 0.123 175.010 174.900 -0.021 0.000 0.990 94 G CA 0.104 45.179 45.100 -0.041 0.000 0.671 94 G HN 0.178 nan 8.290 nan 0.000 0.521 95 V N 1.560 121.466 119.914 -0.012 0.000 2.409 95 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 95 V C 0.572 176.645 176.094 -0.035 0.000 1.020 95 V CA -1.125 61.170 62.300 -0.009 0.000 0.848 95 V CB 1.709 33.542 31.823 0.017 0.000 0.990 95 V HN 0.316 nan 8.190 nan 0.000 0.430 96 R N 4.678 125.147 120.500 -0.051 0.000 2.221 96 R HA 0.404 4.743 4.340 -0.000 0.000 0.327 96 R C -0.834 175.380 176.300 -0.142 0.000 1.033 96 R CA -0.645 55.405 56.100 -0.084 0.000 0.887 96 R CB 1.067 31.325 30.300 -0.071 0.000 1.057 96 R HN 0.480 nan 8.270 nan 0.000 0.455 97 I N 8.175 128.616 120.570 -0.215 0.000 2.363 97 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 97 I C -1.156 174.673 176.117 -0.479 0.000 1.075 97 I CA -2.395 58.662 61.300 -0.405 0.000 1.333 97 I CB 0.986 38.700 38.000 -0.477 0.000 1.415 97 I HN 0.403 nan 8.210 nan 0.000 0.502 98 P HA 0.058 nan 4.420 nan 0.000 0.252 98 P C -0.006 177.175 177.300 -0.199 0.000 1.218 98 P CA 0.351 63.237 63.100 -0.357 0.000 0.807 98 P CB 0.194 31.559 31.700 -0.558 0.000 1.072 99 F N 0.516 120.365 119.950 -0.168 0.000 2.450 99 F HA 0.799 5.326 4.527 -0.000 0.000 0.328 99 F C -2.605 172.979 175.800 -0.361 0.000 1.068 99 F CA -3.759 54.149 58.000 -0.153 0.000 1.007 99 F CB -0.662 38.274 39.000 -0.107 0.000 1.251 99 F HN -0.323 nan 8.300 nan 0.000 0.492 100 P HA 0.373 nan 4.420 nan 0.000 0.274 100 P C -0.865 176.313 177.300 -0.203 0.000 1.237 100 P CA -0.097 62.666 63.100 -0.561 0.000 0.793 100 P CB 1.594 32.993 31.700 -0.501 0.000 0.977 101 I N 1.298 121.755 120.570 -0.188 0.000 2.498 101 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 101 I C 0.514 176.598 176.117 -0.056 0.000 1.032 101 I CA -1.149 60.057 61.300 -0.156 0.000 1.073 101 I CB 1.780 39.588 38.000 -0.320 0.000 1.251 101 I HN 0.136 nan 8.210 nan 0.000 0.426 102 I N 4.745 125.297 120.570 -0.031 0.000 2.556 102 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 102 I C 0.701 176.951 176.117 0.221 0.000 1.114 102 I CA 0.013 61.342 61.300 0.049 0.000 1.418 102 I CB 0.877 38.881 38.000 0.006 0.000 1.394 102 I HN 0.652 nan 8.210 nan 0.000 0.552 103 A N 4.767 127.692 122.820 0.176 0.000 2.252 103 A HA 0.315 4.635 4.320 -0.000 0.000 0.309 103 A C -0.152 177.450 177.584 0.030 0.000 1.285 103 A CA -0.307 51.788 52.037 0.096 0.000 0.900 103 A CB 0.229 19.158 19.000 -0.118 0.000 1.157 103 A HN 0.724 nan 8.150 nan 0.000 0.536 104 D N 3.163 123.586 120.400 0.038 0.000 2.963 104 D HA 0.271 4.911 4.640 -0.000 0.000 0.361 104 D C -2.621 173.687 176.300 0.013 0.000 1.317 104 D CA -1.587 52.428 54.000 0.026 0.000 0.832 104 D CB 0.685 41.509 40.800 0.041 0.000 1.135 104 D HN 0.282 nan 8.370 nan 0.000 0.476 105 P HA 0.223 nan 4.420 nan 0.000 0.282 105 P C 0.245 177.546 177.300 0.002 0.000 1.262 105 P CA 0.151 63.250 63.100 -0.000 0.000 0.773 105 P CB 1.865 33.561 31.700 -0.007 0.000 0.879 106 Q N 2.888 122.688 119.800 0.001 0.000 7.908 106 Q HA -0.100 4.240 4.340 -0.000 0.000 0.367 106 Q C 1.149 177.149 176.000 -0.000 0.000 0.955 106 Q CA 1.638 57.440 55.803 -0.002 0.000 0.542 106 Q CB -2.164 26.575 28.738 0.000 0.000 0.167 106 Q HN 0.801 nan 8.270 nan 0.000 0.901 107 G N -0.156 108.649 108.800 0.008 0.000 2.143 107 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.249 107 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.249 107 G C 0.780 175.690 174.900 0.017 0.000 0.981 107 G CA 1.675 46.785 45.100 0.016 0.000 0.665 107 G HN 0.370 nan 8.290 nan 0.000 0.528 108 T N 0.510 115.071 114.554 0.011 0.000 2.607 108 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 108 T C 2.548 177.255 174.700 0.011 0.000 1.049 108 T CA 2.182 64.287 62.100 0.008 0.000 1.162 108 T CB -0.407 68.463 68.868 0.004 0.000 0.863 108 T HN 0.430 nan 8.240 nan 0.000 0.424 109 V N 1.850 121.775 119.914 0.019 0.000 2.332 109 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 109 V C 2.908 179.024 176.094 0.036 0.000 1.055 109 V CA 1.683 63.998 62.300 0.025 0.000 1.038 109 V CB -1.386 30.462 31.823 0.041 0.000 0.651 109 V HN 0.575 nan 8.190 nan 0.000 0.450 110 A N 0.091 122.943 122.820 0.052 0.000 1.883 110 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 110 A C 2.401 180.031 177.584 0.077 0.000 1.186 110 A CA 2.000 54.087 52.037 0.082 0.000 0.624 110 A CB -0.538 18.512 19.000 0.082 0.000 0.822 110 A HN 0.504 nan 8.150 nan 0.000 0.444 111 R N -1.177 119.350 120.500 0.046 0.000 2.091 111 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 111 R C 2.470 178.780 176.300 0.016 0.000 1.136 111 R CA 1.236 57.354 56.100 0.030 0.000 0.959 111 R CB -0.333 29.974 30.300 0.012 0.000 0.856 111 R HN 0.361 nan 8.270 nan 0.000 0.437 112 R N 0.815 121.313 120.500 -0.002 0.000 2.091 112 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 112 R C 1.894 178.164 176.300 -0.050 0.000 1.136 112 R CA 1.295 57.372 56.100 -0.038 0.000 0.959 112 R CB -0.228 30.033 30.300 -0.066 0.000 0.856 112 R HN 0.268 nan 8.270 nan 0.000 0.437 113 L N -0.572 120.643 121.223 -0.014 0.000 2.628 113 L HA 0.236 4.576 4.340 -0.000 0.000 0.229 113 L C 0.809 177.817 176.870 0.230 0.000 1.137 113 L CA 0.218 55.076 54.840 0.029 0.000 0.909 113 L CB 0.275 42.308 42.059 -0.044 0.000 1.137 113 L HN 0.254 nan 8.230 nan 0.000 0.470 114 G N 1.156 110.043 108.800 0.145 0.000 2.350 114 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.298 114 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.298 114 G C 0.416 175.460 174.900 0.240 0.000 1.037 114 G CA 0.253 45.431 45.100 0.131 0.000 1.074 114 G HN 0.388 nan 8.290 nan 0.000 0.511 115 L N -1.069 120.316 121.223 0.270 0.000 2.731 115 L HA 0.350 4.690 4.340 -0.000 0.000 0.240 115 L C 1.453 178.500 176.870 0.294 0.000 1.120 115 L CA -0.094 54.947 54.840 0.335 0.000 0.913 115 L CB 0.349 42.588 42.059 0.300 0.000 1.213 115 L HN 0.286 nan 8.230 nan 0.000 0.515 116 L N 0.790 122.152 121.223 0.233 0.000 2.389 116 L HA 0.195 4.534 4.340 -0.000 0.000 0.265 116 L C 0.258 177.241 176.870 0.189 0.000 1.167 116 L CA -0.327 54.613 54.840 0.167 0.000 1.045 116 L CB -0.233 41.878 42.059 0.086 0.000 1.351 116 L HN 0.196 nan 8.230 nan 0.000 0.419 117 H N 0.853 119.937 119.070 0.023 0.000 2.309 117 H HA 0.272 4.828 4.556 -0.000 0.000 0.280 117 H C 1.132 176.460 175.328 0.000 0.000 1.641 117 H CA 0.301 56.348 56.048 -0.002 0.000 1.505 117 H CB 0.650 30.409 29.762 -0.005 0.000 1.731 117 H HN 0.434 nan 8.280 nan 0.000 0.748 118 A N -0.257 122.642 122.820 0.131 0.000 2.021 118 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 118 A C 1.475 179.096 177.584 0.063 0.000 1.163 118 A CA 0.869 52.943 52.037 0.061 0.000 0.676 118 A CB -0.299 18.719 19.000 0.031 0.000 0.818 118 A HN 0.707 nan 8.150 nan 0.000 0.453 119 E N 0.177 120.427 120.200 0.083 0.000 2.382 119 E HA 0.143 4.493 4.350 -0.000 0.000 0.190 119 E C -0.620 176.020 176.600 0.067 0.000 1.125 119 E CA 0.118 56.558 56.400 0.066 0.000 0.929 119 E CB -0.139 29.601 29.700 0.067 0.000 1.053 119 E HN 0.281 nan 8.360 nan 0.000 0.475 120 S N -1.295 114.443 115.700 0.064 0.000 2.243 120 S HA 0.226 4.696 4.470 -0.000 0.000 0.296 120 S C 0.092 174.712 174.600 0.032 0.000 0.803 120 S CA -0.070 58.163 58.200 0.055 0.000 0.898 120 S CB 0.098 63.351 63.200 0.088 0.000 1.230 120 S HN 0.167 nan 8.310 nan 0.000 0.420 121 A N 3.334 126.154 122.820 0.001 0.000 2.015 121 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 121 A C 1.947 179.493 177.584 -0.064 0.000 1.163 121 A CA 2.184 54.208 52.037 -0.021 0.000 0.646 121 A CB -0.599 18.385 19.000 -0.027 0.000 0.806 121 A HN 0.727 nan 8.150 nan 0.000 0.448 122 T N -1.116 113.364 114.554 -0.125 0.000 2.983 122 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 122 T C 0.345 174.802 174.700 -0.406 0.000 1.037 122 T CA 0.498 62.403 62.100 -0.325 0.000 1.142 122 T CB -0.108 68.493 68.868 -0.444 0.000 0.876 122 T HN 0.523 nan 8.240 nan 0.000 0.455 123 H N 1.364 120.444 119.070 0.016 0.000 2.538 123 H HA 0.380 4.936 4.556 -0.000 0.000 0.353 123 H C 0.245 175.591 175.328 0.031 0.000 1.109 123 H CA -0.658 55.396 56.048 0.011 0.000 1.192 123 H CB 1.277 31.040 29.762 0.001 0.000 1.555 123 H HN 0.265 nan 8.280 nan 0.000 0.518 124 T N -0.779 113.868 114.554 0.154 0.000 2.701 124 T HA 0.292 4.642 4.350 -0.000 0.000 0.303 124 T C 0.991 175.764 174.700 0.121 0.000 1.030 124 T CA -0.486 61.689 62.100 0.126 0.000 1.010 124 T CB 0.454 69.394 68.868 0.119 0.000 1.007 124 T HN 0.383 nan 8.240 nan 0.000 0.532 125 V N -0.525 119.454 119.914 0.108 0.000 3.369 125 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 125 V C 0.543 176.724 176.094 0.145 0.000 1.069 125 V CA -1.404 60.939 62.300 0.073 0.000 1.042 125 V CB 0.498 32.249 31.823 -0.120 0.000 1.192 125 V HN 0.883 nan 8.190 nan 0.000 0.447 126 R N 1.350 121.946 120.500 0.161 0.000 4.138 126 R HA 0.407 4.747 4.340 -0.000 0.000 0.206 126 R C 0.438 176.846 176.300 0.180 0.000 1.667 126 R CA 0.300 56.524 56.100 0.208 0.000 1.481 126 R CB -0.048 30.382 30.300 0.216 0.000 1.388 126 R HN 0.999 nan 8.270 nan 0.000 0.776 127 G N 0.344 109.251 108.800 0.178 0.000 2.420 127 G HA2 0.410 4.370 3.960 -0.000 0.000 0.284 127 G HA3 0.410 4.370 3.960 -0.000 0.000 0.284 127 G C -0.574 174.310 174.900 -0.027 0.000 1.177 127 G CA -0.292 44.812 45.100 0.007 0.000 0.841 127 G HN 0.165 nan 8.290 nan 0.000 0.527 128 V N 1.587 121.328 119.914 -0.289 0.000 2.483 128 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 128 V C -1.113 174.778 176.094 -0.339 0.000 1.027 128 V CA -0.644 61.576 62.300 -0.133 0.000 0.855 128 V CB 1.284 33.064 31.823 -0.071 0.000 0.995 128 V HN 0.590 nan 8.190 nan 0.000 0.424 129 F N 4.764 124.717 119.950 0.005 0.000 2.427 129 F HA 0.626 5.153 4.527 -0.000 0.000 0.348 129 F C 0.064 175.817 175.800 -0.078 0.000 1.125 129 F CA -0.534 57.473 58.000 0.011 0.000 0.989 129 F CB 1.589 40.685 39.000 0.159 0.000 1.165 129 F HN 0.264 nan 8.300 nan 0.000 0.442 130 I N 4.613 125.227 120.570 0.073 0.000 2.312 130 I HA 0.410 4.579 4.170 -0.000 0.000 0.290 130 I C -0.871 175.190 176.117 -0.094 0.000 1.008 130 I CA -0.674 60.628 61.300 0.003 0.000 1.226 130 I CB 1.174 39.229 38.000 0.091 0.000 1.371 130 I HN 0.209 nan 8.210 nan 0.000 0.468 131 V N 5.664 125.361 119.914 -0.362 0.000 2.444 131 V HA 0.250 4.370 4.120 -0.000 0.000 0.294 131 V C -0.294 175.406 176.094 -0.657 0.000 1.022 131 V CA -0.813 61.136 62.300 -0.585 0.000 0.850 131 V CB 1.739 32.856 31.823 -1.177 0.000 0.992 131 V HN 0.777 nan 8.190 nan 0.000 0.426 132 D N 4.461 124.344 120.400 -0.861 0.000 2.433 132 D HA 0.335 4.975 4.640 -0.000 0.000 0.255 132 D C 1.242 177.013 176.300 -0.881 0.000 1.226 132 D CA -0.018 52.991 54.000 -1.652 0.000 1.015 132 D CB 1.171 40.916 40.800 -1.758 0.000 1.091 132 D HN 0.481 nan 8.370 nan 0.000 0.527 133 A N -0.424 121.900 122.820 -0.827 0.000 2.178 133 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 133 A C 1.790 179.305 177.584 -0.115 0.000 1.157 133 A CA 0.744 52.658 52.037 -0.206 0.000 0.689 133 A CB -0.562 18.431 19.000 -0.012 0.000 0.787 133 A HN 0.502 nan 8.150 nan 0.000 0.465 134 R N -1.168 119.223 120.500 -0.181 0.000 2.356 134 R HA 0.217 4.557 4.340 -0.000 0.000 0.234 134 R C 1.062 177.336 176.300 -0.043 0.000 0.929 134 R CA 0.473 56.523 56.100 -0.084 0.000 1.084 134 R CB -0.070 30.179 30.300 -0.085 0.000 1.105 134 R HN 0.618 nan 8.270 nan 0.000 0.515 135 G N 0.984 109.762 108.800 -0.036 0.000 2.147 135 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.244 135 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.244 135 G C 0.005 174.919 174.900 0.023 0.000 1.005 135 G CA -0.005 45.132 45.100 0.061 0.000 0.713 135 G HN 0.159 nan 8.290 nan 0.000 0.515 136 V N 1.829 121.681 119.914 -0.104 0.000 2.398 136 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 136 V C 1.123 177.159 176.094 -0.096 0.000 1.026 136 V CA -0.924 61.330 62.300 -0.078 0.000 0.868 136 V CB 1.603 33.369 31.823 -0.095 0.000 0.982 136 V HN 0.326 nan 8.190 nan 0.000 0.443 137 I N 6.366 126.943 120.570 0.013 0.000 2.752 137 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 137 I C 1.327 177.452 176.117 0.013 0.000 1.180 137 I CA 0.162 61.499 61.300 0.062 0.000 1.404 137 I CB 0.188 38.292 38.000 0.173 0.000 1.389 137 I HN 0.633 nan 8.210 nan 0.000 0.549 138 R N 3.635 124.130 120.500 -0.009 0.000 2.237 138 R HA 0.274 4.614 4.340 -0.000 0.000 0.195 138 R C 0.001 176.327 176.300 0.043 0.000 0.956 138 R CA 0.330 56.435 56.100 0.009 0.000 1.029 138 R CB 0.351 30.657 30.300 0.010 0.000 0.972 138 R HN 0.586 nan 8.270 nan 0.000 0.493 139 T N 0.810 115.390 114.554 0.043 0.000 3.003 139 T HA 0.453 4.803 4.350 -0.000 0.000 0.354 139 T C -1.181 173.498 174.700 -0.036 0.000 1.651 139 T CA -0.643 61.467 62.100 0.017 0.000 1.103 139 T CB 2.113 70.998 68.868 0.029 0.000 1.450 139 T HN -0.081 nan 8.240 nan 0.000 0.484 140 M N 3.198 122.729 119.600 -0.115 0.000 2.324 140 M HA 0.593 5.073 4.480 -0.000 0.000 0.288 140 M C -1.619 174.452 176.300 -0.381 0.000 1.097 140 M CA -0.793 54.288 55.300 -0.364 0.000 0.928 140 M CB 2.278 34.610 32.600 -0.447 0.000 1.648 140 M HN 0.285 nan 8.290 nan 0.000 0.460 141 L N 2.781 123.697 121.223 -0.513 0.000 2.365 141 L HA 0.606 4.945 4.340 -0.000 0.000 0.273 141 L C -1.617 174.977 176.870 -0.460 0.000 1.000 141 L CA -0.775 53.908 54.840 -0.261 0.000 0.819 141 L CB 1.726 43.803 42.059 0.030 0.000 1.284 141 L HN 0.637 nan 8.230 nan 0.000 0.418 142 Y N 1.784 122.147 120.300 0.106 0.000 2.686 142 Y HA 0.430 4.980 4.550 -0.000 0.000 0.331 142 Y C -0.609 175.363 175.900 0.120 0.000 0.996 142 Y CA -0.713 57.434 58.100 0.078 0.000 1.293 142 Y CB 0.661 39.115 38.460 -0.009 0.000 1.092 142 Y HN 0.311 nan 8.280 nan 0.000 0.524 143 Y N 4.402 124.738 120.300 0.060 0.000 2.301 143 Y HA 0.394 4.943 4.550 -0.000 0.000 0.325 143 Y C -1.930 174.003 175.900 0.056 0.000 1.203 143 Y CA -2.833 55.299 58.100 0.054 0.000 1.255 143 Y CB 0.693 39.180 38.460 0.045 0.000 1.232 143 Y HN 0.339 nan 8.280 nan 0.000 0.501 144 P HA 0.081 nan 4.420 nan 0.000 0.278 144 P C 0.306 177.689 177.300 0.138 0.000 1.266 144 P CA -0.403 62.769 63.100 0.120 0.000 0.807 144 P CB 0.971 32.714 31.700 0.072 0.000 1.094 145 M N 0.729 120.394 119.600 0.108 0.000 2.124 145 M HA -0.226 4.254 4.480 -0.000 0.000 0.253 145 M C 1.664 178.022 176.300 0.097 0.000 1.077 145 M CA 2.009 57.369 55.300 0.101 0.000 1.085 145 M CB -1.622 31.025 32.600 0.078 0.000 1.320 145 M HN 0.510 nan 8.290 nan 0.000 0.404 146 E N -0.989 119.263 120.200 0.086 0.000 2.489 146 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 146 E C 0.265 176.917 176.600 0.085 0.000 1.057 146 E CA 0.205 56.649 56.400 0.072 0.000 0.866 146 E CB 0.040 29.773 29.700 0.055 0.000 0.916 146 E HN 0.427 nan 8.360 nan 0.000 0.500 147 L N 1.532 122.827 121.223 0.119 0.000 2.446 147 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 147 L C -0.175 176.814 176.870 0.199 0.000 0.975 147 L CA -0.603 54.327 54.840 0.149 0.000 0.848 147 L CB 1.655 43.807 42.059 0.156 0.000 1.225 147 L HN 0.042 nan 8.230 nan 0.000 0.410 148 G N 3.815 112.697 108.800 0.136 0.000 2.539 148 G HA2 0.383 4.343 3.960 -0.000 0.000 0.258 148 G HA3 0.383 4.343 3.960 -0.000 0.000 0.258 148 G C -0.128 174.776 174.900 0.006 0.000 1.202 148 G CA -0.467 44.679 45.100 0.078 0.000 0.851 148 G HN 0.656 nan 8.290 nan 0.000 0.556 149 R N -0.856 119.517 120.500 -0.213 0.000 2.637 149 R HA 0.320 4.659 4.340 -0.000 0.000 0.269 149 R C -0.441 175.691 176.300 -0.280 0.000 1.089 149 R CA -0.674 55.106 56.100 -0.533 0.000 1.177 149 R CB 0.739 30.640 30.300 -0.665 0.000 1.091 149 R HN 0.325 nan 8.270 nan 0.000 0.540 150 L N 2.208 123.293 121.223 -0.231 0.000 2.255 150 L HA 0.153 4.493 4.340 -0.000 0.000 0.289 150 L C 0.342 177.063 176.870 -0.249 0.000 1.046 150 L CA 0.174 54.920 54.840 -0.155 0.000 0.816 150 L CB 1.678 43.713 42.059 -0.040 0.000 1.197 150 L HN 0.503 nan 8.230 nan 0.000 0.427 151 V N 3.512 123.230 119.914 -0.326 0.000 2.951 151 V HA -0.062 4.058 4.120 -0.000 0.000 0.255 151 V C 1.458 177.369 176.094 -0.305 0.000 1.088 151 V CA 0.966 62.994 62.300 -0.454 0.000 1.109 151 V CB -0.528 30.836 31.823 -0.765 0.000 0.724 151 V HN 0.761 nan 8.190 nan 0.000 0.471 152 D N 0.428 120.688 120.400 -0.234 0.000 2.221 152 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 152 D C 2.120 178.313 176.300 -0.178 0.000 0.982 152 D CA 1.365 55.239 54.000 -0.210 0.000 0.857 152 D CB 0.113 40.856 40.800 -0.095 0.000 0.934 152 D HN 0.504 nan 8.370 nan 0.000 0.475 153 E N 0.929 121.055 120.200 -0.122 0.000 2.107 153 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 153 E C 2.143 178.694 176.600 -0.082 0.000 0.982 153 E CA 0.543 56.903 56.400 -0.068 0.000 0.809 153 E CB -0.281 29.410 29.700 -0.015 0.000 0.756 153 E HN 0.283 nan 8.360 nan 0.000 0.459 154 I N 0.208 120.713 120.570 -0.109 0.000 2.226 154 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 154 I C 2.314 178.374 176.117 -0.095 0.000 1.100 154 I CA 0.901 62.177 61.300 -0.039 0.000 1.374 154 I CB -0.300 37.730 38.000 0.050 0.000 1.057 154 I HN 0.153 nan 8.210 nan 0.000 0.413 155 L N 0.203 121.214 121.223 -0.354 0.000 2.056 155 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 155 L C 2.828 179.412 176.870 -0.475 0.000 1.078 155 L CA 1.213 55.603 54.840 -0.751 0.000 0.749 155 L CB -0.487 40.704 42.059 -1.447 0.000 0.901 155 L HN 0.193 nan 8.230 nan 0.000 0.433 156 R N 0.382 120.758 120.500 -0.206 0.000 2.105 156 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 156 R C 2.266 178.605 176.300 0.065 0.000 1.135 156 R CA 1.499 57.658 56.100 0.098 0.000 0.967 156 R CB -0.234 30.148 30.300 0.137 0.000 0.861 156 R HN 0.328 nan 8.270 nan 0.000 0.442 157 I N -0.016 120.556 120.570 0.003 0.000 2.202 157 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 157 I C 2.218 178.320 176.117 -0.023 0.000 1.091 157 I CA 1.055 62.363 61.300 0.014 0.000 1.368 157 I CB -0.131 37.883 38.000 0.023 0.000 1.058 157 I HN 0.007 nan 8.210 nan 0.000 0.410 158 V N 0.593 120.455 119.914 -0.088 0.000 2.343 158 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 158 V C 2.539 178.468 176.094 -0.275 0.000 1.051 158 V CA 1.520 63.678 62.300 -0.236 0.000 1.036 158 V CB -0.757 30.880 31.823 -0.311 0.000 0.654 158 V HN 0.340 nan 8.190 nan 0.000 0.451 159 K N 0.853 121.174 120.400 -0.130 0.000 2.009 159 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 159 K C 2.254 178.817 176.600 -0.062 0.000 1.049 159 K CA 2.033 58.298 56.287 -0.038 0.000 0.929 159 K CB -0.765 31.851 32.500 0.194 0.000 0.714 159 K HN 0.432 nan 8.250 nan 0.000 0.440 160 A N 1.022 123.824 122.820 -0.029 0.000 1.902 160 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 160 A C 2.166 179.653 177.584 -0.161 0.000 1.181 160 A CA 1.100 53.037 52.037 -0.166 0.000 0.623 160 A CB -0.456 18.500 19.000 -0.074 0.000 0.818 160 A HN 0.238 nan 8.150 nan 0.000 0.443 161 L N -0.025 121.156 121.223 -0.070 0.000 2.046 161 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 161 L C 2.325 179.216 176.870 0.035 0.000 1.077 161 L CA 1.955 56.811 54.840 0.027 0.000 0.747 161 L CB -0.955 41.211 42.059 0.179 0.000 0.896 161 L HN 0.382 nan 8.230 nan 0.000 0.432 162 K N -0.971 119.367 120.400 -0.103 0.000 2.097 162 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 162 K C 2.135 178.710 176.600 -0.041 0.000 1.049 162 K CA 0.954 57.191 56.287 -0.084 0.000 0.933 162 K CB -0.165 32.169 32.500 -0.275 0.000 0.717 162 K HN 0.251 nan 8.250 nan 0.000 0.442 163 L N -0.237 120.927 121.223 -0.099 0.000 2.093 163 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 163 L C 2.379 179.181 176.870 -0.114 0.000 1.085 163 L CA 1.303 56.074 54.840 -0.117 0.000 0.755 163 L CB -0.491 41.442 42.059 -0.210 0.000 0.904 163 L HN 0.351 nan 8.230 nan 0.000 0.435 164 G N -1.089 107.636 108.800 -0.124 0.000 2.408 164 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 164 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 164 G C 1.089 175.972 174.900 -0.030 0.000 1.156 164 G CA 0.412 45.452 45.100 -0.100 0.000 0.793 164 G HN 0.257 nan 8.290 nan 0.000 0.535 165 D N 0.348 120.757 120.400 0.015 0.000 2.123 165 D HA -0.107 4.532 4.640 -0.000 0.000 0.196 165 D C 2.655 178.979 176.300 0.040 0.000 0.992 165 D CA 1.400 55.432 54.000 0.053 0.000 0.833 165 D CB -0.151 40.727 40.800 0.130 0.000 0.954 165 D HN 0.296 nan 8.370 nan 0.000 0.455 166 S N -0.603 115.114 115.700 0.028 0.000 2.336 166 S HA 0.027 4.497 4.470 -0.000 0.000 0.216 166 S C 1.765 176.374 174.600 0.015 0.000 1.032 166 S CA 0.370 58.585 58.200 0.024 0.000 0.973 166 S CB -0.150 63.059 63.200 0.016 0.000 0.888 166 S HN 0.157 nan 8.310 nan 0.000 0.455 167 L N 1.471 122.693 121.223 -0.002 0.000 2.627 167 L HA 0.221 4.561 4.340 -0.000 0.000 0.233 167 L C 0.139 177.011 176.870 0.003 0.000 1.144 167 L CA 0.044 54.886 54.840 0.003 0.000 0.892 167 L CB -0.263 41.793 42.059 -0.006 0.000 1.039 167 L HN 0.231 nan 8.230 nan 0.000 0.442 168 K N 1.188 121.589 120.400 0.001 0.000 3.257 168 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 168 K C -0.441 176.148 176.600 -0.018 0.000 0.984 168 K CA 0.727 57.014 56.287 0.000 0.000 0.739 168 K CB -1.309 31.201 32.500 0.017 0.000 1.351 168 K HN 0.301 nan 8.250 nan 0.000 0.463 169 R N -0.919 119.556 120.500 -0.041 0.000 2.808 169 R HA 0.688 5.028 4.340 -0.000 0.000 0.272 169 R C -0.273 175.974 176.300 -0.088 0.000 0.995 169 R CA -0.468 55.594 56.100 -0.063 0.000 0.917 169 R CB 1.930 32.185 30.300 -0.074 0.000 1.217 169 R HN 0.215 nan 8.270 nan 0.000 0.471 170 A N 0.996 123.761 122.820 -0.092 0.000 2.294 170 A HA 0.692 5.012 4.320 -0.000 0.000 0.330 170 A C -0.651 176.844 177.584 -0.148 0.000 1.133 170 A CA -0.587 51.387 52.037 -0.105 0.000 0.836 170 A CB 1.238 20.187 19.000 -0.086 0.000 1.190 170 A HN 0.298 nan 8.150 nan 0.000 0.492 171 V N 3.627 123.443 119.914 -0.163 0.000 2.378 171 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 171 V C -1.936 174.098 176.094 -0.100 0.000 1.016 171 V CA -1.135 61.027 62.300 -0.229 0.000 0.840 171 V CB 1.071 32.717 31.823 -0.295 0.000 0.994 171 V HN 0.933 nan 8.190 nan 0.000 0.431 172 P HA 0.267 nan 4.420 nan 0.000 0.273 172 P C -0.146 177.188 177.300 0.056 0.000 1.250 172 P CA -0.281 62.818 63.100 -0.002 0.000 0.793 172 P CB 0.671 32.391 31.700 0.032 0.000 1.011 173 A N 1.227 124.064 122.820 0.028 0.000 2.565 173 A HA 0.020 4.340 4.320 -0.000 0.000 0.237 173 A C 0.875 178.501 177.584 0.070 0.000 1.053 173 A CA 0.705 52.767 52.037 0.041 0.000 0.755 173 A CB -0.905 18.106 19.000 0.018 0.000 0.980 173 A HN 0.751 nan 8.150 nan 0.000 0.506 174 D N -0.728 119.717 120.400 0.075 0.000 3.046 174 D HA -0.191 4.449 4.640 -0.000 0.000 0.210 174 D C -0.119 176.233 176.300 0.086 0.000 1.124 174 D CA 1.572 55.608 54.000 0.060 0.000 0.986 174 D CB -1.818 38.991 40.800 0.016 0.000 1.118 174 D HN 0.826 nan 8.370 nan 0.000 0.416 175 W N 3.233 124.515 121.300 -0.030 0.000 2.343 175 W HA 0.115 4.775 4.660 -0.000 0.000 0.337 175 W C -1.432 175.073 176.519 -0.023 0.000 1.320 175 W CA -0.478 56.849 57.345 -0.030 0.000 1.290 175 W CB 0.550 29.994 29.460 -0.026 0.000 1.206 175 W HN -0.090 nan 8.180 nan 0.000 0.565 176 P HA 0.029 nan 4.420 nan 0.000 0.257 176 P C -0.436 176.505 177.300 -0.600 0.000 1.325 176 P CA 0.663 62.939 63.100 -1.373 0.000 0.850 176 P CB 0.357 31.201 31.700 -1.428 0.000 1.324 177 N N 0.581 119.100 118.700 -0.302 0.000 2.598 177 N HA 0.053 4.793 4.740 -0.000 0.000 0.309 177 N C -0.154 175.295 175.510 -0.100 0.000 1.645 177 N CA -0.189 52.751 53.050 -0.184 0.000 0.936 177 N CB -0.195 38.204 38.487 -0.146 0.000 1.323 177 N HN 0.184 nan 8.380 nan 0.000 0.497 178 N N 1.166 119.823 118.700 -0.071 0.000 2.454 178 N HA -0.063 4.677 4.740 -0.000 0.000 0.260 178 N C 0.890 176.363 175.510 -0.061 0.000 1.218 178 N CA 0.382 53.413 53.050 -0.033 0.000 0.904 178 N CB 1.192 39.682 38.487 0.005 0.000 1.065 178 N HN 0.286 nan 8.380 nan 0.000 0.462 179 E N 3.232 123.404 120.200 -0.045 0.000 2.268 179 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 179 E C 1.372 177.932 176.600 -0.066 0.000 0.995 179 E CA 0.886 57.257 56.400 -0.048 0.000 0.836 179 E CB 0.228 29.911 29.700 -0.029 0.000 0.763 179 E HN 0.709 nan 8.360 nan 0.000 0.491 180 I N 0.276 120.795 120.570 -0.085 0.000 2.628 180 I HA -0.018 4.152 4.170 -0.000 0.000 0.255 180 I C 2.206 178.163 176.117 -0.266 0.000 1.119 180 I CA 0.574 61.794 61.300 -0.132 0.000 1.448 180 I CB 0.103 38.053 38.000 -0.084 0.000 1.133 180 I HN 0.139 nan 8.210 nan 0.000 0.438 181 I N -2.186 118.178 120.570 -0.343 0.000 4.225 181 I HA 0.548 4.718 4.170 -0.000 0.000 0.327 181 I C 1.210 177.106 176.117 -0.368 0.000 1.422 181 I CA 0.060 60.940 61.300 -0.701 0.000 1.150 181 I CB 0.368 37.551 38.000 -1.361 0.000 1.192 181 I HN 0.220 nan 8.210 nan 0.000 0.440 182 G N 3.946 112.643 108.800 -0.172 0.000 2.646 182 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.324 182 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.324 182 G C 0.762 175.622 174.900 -0.066 0.000 1.195 182 G CA 1.040 46.082 45.100 -0.097 0.000 0.976 182 G HN 0.794 nan 8.290 nan 0.000 0.546 183 E N 2.023 122.204 120.200 -0.033 0.000 2.476 183 E HA 0.386 4.735 4.350 -0.000 0.000 0.191 183 E C 1.301 178.165 176.600 0.440 0.000 1.064 183 E CA 0.315 56.755 56.400 0.067 0.000 0.866 183 E CB -0.272 29.401 29.700 -0.046 0.000 0.952 183 E HN 0.927 nan 8.360 nan 0.000 0.492 184 G N 1.524 110.497 108.800 0.288 0.000 2.562 184 G HA2 0.237 4.197 3.960 -0.000 0.000 0.233 184 G HA3 0.237 4.197 3.960 -0.000 0.000 0.233 184 G C -0.396 174.687 174.900 0.306 0.000 1.266 184 G CA -0.176 45.145 45.100 0.367 0.000 0.852 184 G HN 0.177 nan 8.290 nan 0.000 0.581 185 L N 0.685 122.070 121.223 0.270 0.000 2.354 185 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 185 L C -0.097 176.852 176.870 0.132 0.000 1.005 185 L CA -0.940 53.948 54.840 0.080 0.000 0.819 185 L CB 2.271 44.310 42.059 -0.033 0.000 1.311 185 L HN 0.349 nan 8.230 nan 0.000 0.423 186 I N 1.863 122.450 120.570 0.028 0.000 2.365 186 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 186 I C -0.099 175.994 176.117 -0.039 0.000 1.004 186 I CA -0.537 60.778 61.300 0.025 0.000 1.311 186 I CB 1.689 39.645 38.000 -0.073 0.000 1.401 186 I HN 0.196 nan 8.210 nan 0.000 0.491 187 V N 8.261 128.124 119.914 -0.085 0.000 2.555 187 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 187 V C -2.049 173.999 176.094 -0.076 0.000 1.044 187 V CA -1.524 60.676 62.300 -0.168 0.000 1.026 187 V CB 0.225 31.787 31.823 -0.435 0.000 0.981 187 V HN 0.608 nan 8.190 nan 0.000 0.480 188 P HA 0.158 nan 4.420 nan 0.000 0.264 188 P C -2.341 174.986 177.300 0.046 0.000 1.193 188 P CA -0.742 62.356 63.100 -0.002 0.000 0.763 188 P CB -0.226 31.477 31.700 0.006 0.000 0.810 189 P HA 0.181 nan 4.420 nan 0.000 0.270 189 P C -2.535 174.901 177.300 0.227 0.000 1.223 189 P CA -1.307 61.900 63.100 0.178 0.000 0.785 189 P CB -0.759 31.055 31.700 0.189 0.000 0.923 190 P HA 0.103 nan 4.420 nan 0.000 0.272 190 P C 0.679 178.151 177.300 0.287 0.000 1.223 190 P CA 0.130 63.400 63.100 0.284 0.000 0.784 190 P CB 0.059 31.941 31.700 0.303 0.000 0.923 191 T N -3.349 111.300 114.554 0.159 0.000 3.129 191 T HA 0.263 4.613 4.350 -0.000 0.000 0.267 191 T C 0.278 175.011 174.700 0.055 0.000 1.018 191 T CA -0.058 62.115 62.100 0.122 0.000 0.903 191 T CB -0.705 68.216 68.868 0.087 0.000 1.067 191 T HN 0.563 nan 8.240 nan 0.000 0.549 192 T N -2.426 112.132 114.554 0.007 0.000 2.868 192 T HA 0.477 4.827 4.350 -0.000 0.000 0.306 192 T C 0.582 175.203 174.700 -0.131 0.000 1.224 192 T CA -0.675 61.397 62.100 -0.045 0.000 1.012 192 T CB 2.311 71.163 68.868 -0.025 0.000 1.221 192 T HN -0.001 nan 8.240 nan 0.000 0.499 193 E N 0.311 120.422 120.200 -0.149 0.000 2.085 193 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 193 E C 0.957 177.456 176.600 -0.168 0.000 0.994 193 E CA 1.820 58.094 56.400 -0.211 0.000 0.801 193 E CB -0.046 29.564 29.700 -0.150 0.000 0.743 193 E HN 0.670 nan 8.360 nan 0.000 0.453 194 D N 0.043 120.386 120.400 -0.096 0.000 2.149 194 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 194 D C 1.819 178.093 176.300 -0.043 0.000 0.972 194 D CA 0.707 54.671 54.000 -0.061 0.000 0.835 194 D CB -0.275 40.504 40.800 -0.035 0.000 0.966 194 D HN 0.286 nan 8.370 nan 0.000 0.476 195 Q N 0.455 120.235 119.800 -0.033 0.000 2.050 195 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 195 Q C 2.089 178.099 176.000 0.016 0.000 0.980 195 Q CA 1.445 57.252 55.803 0.008 0.000 0.840 195 Q CB -0.053 28.706 28.738 0.033 0.000 0.898 195 Q HN 0.172 nan 8.270 nan 0.000 0.424 196 A N 1.389 124.169 122.820 -0.067 0.000 1.903 196 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 196 A C 2.142 179.699 177.584 -0.046 0.000 1.191 196 A CA 1.909 53.885 52.037 -0.101 0.000 0.638 196 A CB -0.743 17.819 19.000 -0.729 0.000 0.823 196 A HN 0.413 nan 8.150 nan 0.000 0.451 197 R N -0.830 119.609 120.500 -0.102 0.000 2.066 197 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 197 R C 2.437 178.739 176.300 0.004 0.000 1.131 197 R CA 1.259 57.328 56.100 -0.051 0.000 0.955 197 R CB -0.426 29.831 30.300 -0.072 0.000 0.851 197 R HN 0.467 nan 8.270 nan 0.000 0.432 198 A N 1.150 123.974 122.820 0.007 0.000 1.917 198 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 198 A C 2.168 179.783 177.584 0.052 0.000 1.182 198 A CA 1.792 53.843 52.037 0.025 0.000 0.633 198 A CB -0.615 18.399 19.000 0.023 0.000 0.819 198 A HN 0.388 nan 8.150 nan 0.000 0.448 199 R N -1.431 119.126 120.500 0.094 0.000 2.081 199 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 199 R C 2.068 178.447 176.300 0.131 0.000 1.131 199 R CA 1.765 57.956 56.100 0.150 0.000 0.960 199 R CB -0.257 30.181 30.300 0.231 0.000 0.856 199 R HN 0.413 nan 8.270 nan 0.000 0.436 200 M N 0.186 119.860 119.600 0.123 0.000 2.159 200 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 200 M C 1.728 178.056 176.300 0.047 0.000 1.063 200 M CA 1.605 56.964 55.300 0.098 0.000 1.110 200 M CB -0.705 31.958 32.600 0.105 0.000 1.374 200 M HN 0.184 nan 8.290 nan 0.000 0.411 201 E N -0.181 120.038 120.200 0.030 0.000 2.478 201 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 201 E C 1.888 178.483 176.600 -0.008 0.000 1.045 201 E CA 0.660 57.066 56.400 0.009 0.000 0.868 201 E CB 0.245 29.948 29.700 0.006 0.000 0.885 201 E HN 0.504 nan 8.360 nan 0.000 0.505 202 S N -1.283 114.410 115.700 -0.012 0.000 2.425 202 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 202 S C 1.908 176.462 174.600 -0.077 0.000 1.024 202 S CA 0.732 58.904 58.200 -0.047 0.000 0.951 202 S CB 0.014 63.179 63.200 -0.057 0.000 0.796 202 S HN 0.343 nan 8.310 nan 0.000 0.498 203 G N 1.826 110.588 108.800 -0.064 0.000 2.205 203 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.269 203 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.269 203 G C 0.884 175.691 174.900 -0.155 0.000 0.977 203 G CA 0.963 46.012 45.100 -0.085 0.000 0.652 203 G HN 0.871 nan 8.290 nan 0.000 0.539 204 Q N -1.249 118.392 119.800 -0.265 0.000 2.297 204 Q HA 0.231 4.571 4.340 -0.000 0.000 0.204 204 Q C 0.959 176.616 176.000 -0.571 0.000 0.962 204 Q CA 0.767 56.299 55.803 -0.452 0.000 0.879 204 Q CB -0.042 28.357 28.738 -0.566 0.000 0.947 204 Q HN 0.638 nan 8.270 nan 0.000 0.462 205 Y N 0.182 120.430 120.300 -0.087 0.000 2.602 205 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 205 Y C 0.090 175.839 175.900 -0.251 0.000 1.114 205 Y CA -1.701 56.309 58.100 -0.151 0.000 1.182 205 Y CB 1.257 39.666 38.460 -0.085 0.000 1.305 205 Y HN -0.210 nan 8.280 nan 0.000 0.502 206 R N 0.321 120.648 120.500 -0.287 0.000 2.490 206 R HA 0.517 4.857 4.340 -0.000 0.000 0.278 206 R C -1.363 174.764 176.300 -0.289 0.000 1.069 206 R CA -0.205 55.620 56.100 -0.459 0.000 1.080 206 R CB 0.910 30.618 30.300 -0.986 0.000 1.030 206 R HN 0.584 nan 8.270 nan 0.000 0.491 207 c N 3.328 121.851 118.600 -0.128 0.000 2.701 207 c HA 0.320 4.890 4.570 -0.000 0.000 0.336 207 c C 0.254 174.284 174.090 -0.100 0.000 1.123 207 c CA -0.567 55.739 56.329 -0.039 0.000 1.326 207 c CB 1.190 43.707 42.510 0.011 0.000 1.833 207 c HN 0.826 nan 8.230 nan 0.000 0.473 208 L N 2.584 123.676 121.223 -0.219 0.000 2.425 208 L HA 0.504 4.844 4.340 -0.000 0.000 0.215 208 L C 0.541 177.179 176.870 -0.386 0.000 1.065 208 L CA 1.676 56.301 54.840 -0.359 0.000 0.842 208 L CB -0.218 41.417 42.059 -0.706 0.000 1.033 208 L HN 0.781 nan 8.230 nan 0.000 0.474 209 D N -3.229 116.880 120.400 -0.485 0.000 2.713 209 D HA 0.061 4.701 4.640 -0.000 0.000 0.306 209 D C 0.298 176.363 176.300 -0.391 0.000 1.299 209 D CA -0.344 53.343 54.000 -0.522 0.000 0.823 209 D CB 0.306 40.480 40.800 -1.043 0.000 1.353 209 D HN 0.006 nan 8.370 nan 0.000 0.447 210 W N 1.053 122.283 121.300 -0.116 0.000 2.468 210 W HA -0.000 4.660 4.660 -0.000 0.000 0.262 210 W C 1.004 177.599 176.519 0.127 0.000 1.241 210 W CA 0.288 57.660 57.345 0.045 0.000 1.232 210 W CB -0.750 28.782 29.460 0.121 0.000 1.124 210 W HN 0.496 nan 8.180 nan 0.000 0.597 211 W N -1.470 119.544 121.300 -0.476 0.000 3.220 211 W HA 0.370 5.030 4.660 -0.000 0.000 0.328 211 W C -0.507 175.953 176.519 -0.097 0.000 1.205 211 W CA -0.844 56.240 57.345 -0.434 0.000 1.773 211 W CB -1.366 27.482 29.460 -1.019 0.000 1.086 211 W HN -0.153 nan 8.180 nan 0.000 0.622 212 F N 2.446 122.114 119.950 -0.470 0.000 2.691 212 F HA 0.495 5.021 4.527 -0.000 0.000 0.371 212 F C -1.042 174.685 175.800 -0.123 0.000 1.159 212 F CA -0.341 57.464 58.000 -0.324 0.000 1.174 212 F CB 0.277 38.848 39.000 -0.716 0.000 1.419 212 F HN -0.311 nan 8.300 nan 0.000 0.514 213 c N 4.663 123.457 118.600 0.324 0.000 2.707 213 c HA 0.662 5.232 4.570 -0.000 0.000 0.313 213 c C -0.943 173.325 174.090 0.296 0.000 1.209 213 c CA -0.533 55.941 56.329 0.243 0.000 1.635 213 c CB 1.576 44.134 42.510 0.079 0.000 2.206 213 c HN 0.902 nan 8.230 nan 0.000 0.485 214 W N 1.902 123.224 121.300 0.037 0.000 3.025 214 W HA 0.706 5.366 4.660 0.000 0.000 0.343 214 W C -1.715 174.851 176.519 0.079 0.000 1.246 214 W CA -0.782 56.581 57.345 0.030 0.000 1.178 214 W CB 0.840 30.381 29.460 0.135 0.000 1.463 214 W HN 0.721 nan 8.180 nan 0.000 0.578 215 D N -0.733 119.844 120.400 0.294 0.000 2.677 215 D HA 0.396 5.036 4.640 -0.000 0.000 0.298 215 D C -0.722 175.767 176.300 0.316 0.000 1.250 215 D CA -0.498 53.591 54.000 0.149 0.000 0.888 215 D CB 1.271 42.155 40.800 0.140 0.000 1.397 215 D HN 0.296 nan 8.370 nan 0.000 0.461 216 T N -2.200 112.476 114.554 0.205 0.000 3.390 216 T HA 0.443 4.793 4.350 -0.000 0.000 0.315 216 T C -1.755 173.036 174.700 0.152 0.000 1.799 216 T CA -0.923 61.312 62.100 0.226 0.000 1.553 216 T CB 0.450 69.447 68.868 0.215 0.000 1.002 216 T HN 0.313 nan 8.240 nan 0.000 0.715 217 P HA 0.353 nan 4.420 nan 0.000 0.255 217 P C 0.464 177.822 177.300 0.096 0.000 1.248 217 P CA -0.167 62.993 63.100 0.100 0.000 0.807 217 P CB 0.093 31.844 31.700 0.085 0.000 1.150 218 A N 0.980 123.879 122.820 0.133 0.000 2.340 218 A HA 0.479 4.799 4.320 -0.000 0.000 0.268 218 A C 0.698 178.349 177.584 0.111 0.000 1.100 218 A CA -0.277 51.839 52.037 0.132 0.000 0.803 218 A CB 0.148 19.282 19.000 0.223 0.000 1.043 218 A HN 0.269 nan 8.150 nan 0.000 0.488 219 S N 1.492 117.241 115.700 0.081 0.000 2.559 219 S HA 0.032 4.501 4.470 -0.000 0.000 0.282 219 S C 1.110 175.740 174.600 0.050 0.000 1.336 219 S CA 0.195 58.428 58.200 0.054 0.000 1.037 219 S CB 0.455 63.676 63.200 0.034 0.000 0.853 219 S HN 0.799 nan 8.310 nan 0.000 0.523 220 R N 0.569 121.085 120.500 0.026 0.000 2.120 220 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 220 R C 0.887 177.177 176.300 -0.017 0.000 1.123 220 R CA 1.613 57.715 56.100 0.003 0.000 0.975 220 R CB -0.358 29.940 30.300 -0.004 0.000 0.866 220 R HN 0.744 nan 8.270 nan 0.000 0.446 221 D N 0.336 120.729 120.400 -0.011 0.000 2.144 221 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 221 D C 1.345 177.626 176.300 -0.032 0.000 0.978 221 D CA 1.038 55.021 54.000 -0.028 0.000 0.833 221 D CB -0.189 40.598 40.800 -0.020 0.000 0.961 221 D HN 0.167 nan 8.370 nan 0.000 0.470 222 D N -0.192 120.213 120.400 0.008 0.000 2.117 222 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 222 D C 2.259 178.587 176.300 0.046 0.000 0.982 222 D CA 0.451 54.477 54.000 0.043 0.000 0.828 222 D CB -0.030 40.830 40.800 0.100 0.000 0.967 222 D HN 0.045 nan 8.370 nan 0.000 0.464 223 V N 1.252 121.184 119.914 0.031 0.000 2.261 223 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 223 V C 2.313 178.275 176.094 -0.220 0.000 1.047 223 V CA 1.688 63.920 62.300 -0.112 0.000 1.015 223 V CB -0.515 31.248 31.823 -0.100 0.000 0.642 223 V HN 0.164 nan 8.190 nan 0.000 0.446 224 E N -0.060 120.042 120.200 -0.162 0.000 2.065 224 E HA -0.337 4.012 4.350 -0.000 0.000 0.201 224 E C 2.243 178.686 176.600 -0.261 0.000 1.016 224 E CA 2.003 58.292 56.400 -0.184 0.000 0.818 224 E CB -0.219 29.404 29.700 -0.128 0.000 0.749 224 E HN 0.730 nan 8.360 nan 0.000 0.453 225 E N 0.375 120.413 120.200 -0.270 0.000 2.038 225 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 225 E C 2.043 178.159 176.600 -0.808 0.000 1.000 225 E CA 1.311 57.445 56.400 -0.443 0.000 0.803 225 E CB -0.170 29.341 29.700 -0.315 0.000 0.750 225 E HN 0.265 nan 8.360 nan 0.000 0.448 226 A N 1.020 123.506 122.820 -0.557 0.000 1.892 226 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 226 A C 2.258 179.602 177.584 -0.399 0.000 1.188 226 A CA 2.012 53.785 52.037 -0.440 0.000 0.631 226 A CB -0.696 18.196 19.000 -0.181 0.000 0.822 226 A HN 0.263 nan 8.150 nan 0.000 0.447 227 R N -1.043 119.234 120.500 -0.371 0.000 2.115 227 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 227 R C 2.431 178.597 176.300 -0.223 0.000 1.111 227 R CA 1.285 57.222 56.100 -0.272 0.000 0.976 227 R CB -0.208 29.938 30.300 -0.257 0.000 0.870 227 R HN 0.586 nan 8.270 nan 0.000 0.445 228 R N -0.647 119.674 120.500 -0.299 0.000 2.115 228 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 228 R C 1.482 177.703 176.300 -0.131 0.000 1.111 228 R CA 1.557 57.519 56.100 -0.231 0.000 0.976 228 R CB -0.137 30.002 30.300 -0.269 0.000 0.870 228 R HN 0.377 nan 8.270 nan 0.000 0.445 229 Y N 0.140 120.375 120.300 -0.108 0.000 2.220 229 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 229 Y C 2.167 178.009 175.900 -0.097 0.000 1.129 229 Y CA 0.488 58.519 58.100 -0.115 0.000 1.161 229 Y CB -0.074 38.305 38.460 -0.135 0.000 0.997 229 Y HN 0.005 nan 8.280 nan 0.000 0.522 230 L N -0.317 120.945 121.223 0.066 0.000 2.141 230 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 230 L C 2.541 179.398 176.870 -0.021 0.000 1.094 230 L CA 0.989 55.832 54.840 0.005 0.000 0.763 230 L CB -0.518 41.526 42.059 -0.025 0.000 0.908 230 L HN 0.146 nan 8.230 nan 0.000 0.437 231 R N 0.213 120.689 120.500 -0.041 0.000 2.083 231 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 231 R C 2.508 178.794 176.300 -0.023 0.000 1.137 231 R CA 1.764 57.839 56.100 -0.041 0.000 0.951 231 R CB -0.269 29.997 30.300 -0.057 0.000 0.851 231 R HN 0.276 nan 8.270 nan 0.000 0.434 232 R N 0.301 120.794 120.500 -0.011 0.000 2.081 232 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 232 R C 2.126 178.420 176.300 -0.009 0.000 1.131 232 R CA 1.531 57.628 56.100 -0.005 0.000 0.960 232 R CB -0.282 30.024 30.300 0.009 0.000 0.856 232 R HN 0.222 nan 8.270 nan 0.000 0.436 233 A N 0.674 123.488 122.820 -0.010 0.000 1.948 233 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 233 A C 2.289 179.865 177.584 -0.013 0.000 1.177 233 A CA 1.890 53.916 52.037 -0.018 0.000 0.636 233 A CB -0.717 18.271 19.000 -0.020 0.000 0.815 233 A HN 0.567 nan 8.150 nan 0.000 0.449 234 A N -0.943 121.869 122.820 -0.013 0.000 2.072 234 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 234 A C 1.012 178.590 177.584 -0.010 0.000 1.156 234 A CA 0.295 52.324 52.037 -0.013 0.000 0.701 234 A CB -0.118 18.871 19.000 -0.018 0.000 0.816 234 A HN 0.600 nan 8.150 nan 0.000 0.458 235 E N 0.362 120.556 120.200 -0.010 0.000 2.331 235 E HA 0.261 4.611 4.350 -0.000 0.000 0.272 235 E C -0.537 176.063 176.600 -0.000 0.000 1.036 235 E CA -0.344 56.052 56.400 -0.006 0.000 0.864 235 E CB 0.635 30.331 29.700 -0.007 0.000 1.035 235 E HN 0.224 nan 8.360 nan 0.000 0.408 236 K N 3.916 124.318 120.400 0.003 0.000 2.322 236 K HA 0.162 4.482 4.320 -0.000 0.000 0.283 236 K C -2.046 174.562 176.600 0.013 0.000 1.042 236 K CA -1.392 54.901 56.287 0.010 0.000 0.958 236 K CB 0.491 32.998 32.500 0.012 0.000 0.984 236 K HN 0.339 nan 8.250 nan 0.000 0.473 237 P HA 0.000 nan 4.420 nan 0.000 0.269 237 P C -0.367 176.948 177.300 0.024 0.000 1.209 237 P CA -0.105 63.009 63.100 0.023 0.000 0.776 237 P CB 1.464 33.184 31.700 0.034 0.000 0.876 238 A N 3.514 126.345 122.820 0.018 0.000 1.898 238 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 238 A C 0.945 178.540 177.584 0.017 0.000 1.183 238 A CA 1.206 53.251 52.037 0.015 0.000 0.622 238 A CB -0.281 18.724 19.000 0.008 0.000 0.824 238 A HN 0.579 nan 8.150 nan 0.000 0.444 239 K N 0.304 120.715 120.400 0.018 0.000 2.376 239 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 239 K C -1.197 175.424 176.600 0.035 0.000 0.939 239 K CA -0.375 55.921 56.287 0.015 0.000 0.809 239 K CB 1.773 34.269 32.500 -0.006 0.000 1.121 239 K HN 0.251 nan 8.250 nan 0.000 0.425 240 L N 4.506 125.765 121.223 0.061 0.000 2.416 240 L HA 0.030 4.369 4.340 -0.000 0.000 0.272 240 L C 1.000 177.918 176.870 0.081 0.000 1.161 240 L CA -0.323 54.594 54.840 0.129 0.000 0.845 240 L CB 0.326 42.567 42.059 0.304 0.000 1.119 240 L HN 0.542 nan 8.230 nan 0.000 0.464 241 L N 3.456 124.751 121.223 0.121 0.000 2.465 241 L HA -0.167 4.173 4.340 -0.000 0.000 0.224 241 L C 1.861 178.791 176.870 0.100 0.000 1.145 241 L CA 1.291 56.179 54.840 0.080 0.000 0.834 241 L CB -1.017 41.094 42.059 0.086 0.000 0.944 241 L HN 0.682 nan 8.230 nan 0.000 0.451 242 Y N -1.677 118.646 120.300 0.038 0.000 2.457 242 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 242 Y C 1.956 177.872 175.900 0.027 0.000 1.125 242 Y CA 0.586 58.712 58.100 0.043 0.000 1.254 242 Y CB -0.537 37.958 38.460 0.058 0.000 1.012 242 Y HN 0.228 nan 8.280 nan 0.000 0.555 243 E N 0.878 120.583 120.200 -0.825 0.000 2.058 243 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 243 E C 0.141 176.573 176.600 -0.281 0.000 0.997 243 E CA 1.634 57.632 56.400 -0.671 0.000 0.801 243 E CB 0.016 29.414 29.700 -0.504 0.000 0.746 243 E HN 0.691 nan 8.360 nan 0.000 0.450 244 E N 0.000 120.095 120.200 -0.174 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 244 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440