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 3pao_1_B DATA FIRST_RESID 4 DATA SEQUENCE YEWLNALPKA ELHLHLEGTL EPELLFALAE RNRIALPWND VETLRKAYAF DATA SEQUENCE NNLQEFLDLY YAGADVLRTE QDFYDLTWAY LQKCKAQNVV HVEPFFDPQT DATA SEQUENCE HTDRGIPFEV VLAGIRAALR DGEKLLGIRH GLILSFLRHL SEEQAQKTLD DATA SEQUENCE QALPFRDAFI AVGLDSSEVG HPPSKFQRVF DRARSEGFLT VAHAGEEGPP DATA SEQUENCE EYIWEALDLL KVERIDHGVR AFEDERLXRR LIDEQIPLTV CPLSNTKLCV DATA SEQUENCE FDDXSQHTIL DXLERGVKVT VNSDDPAYFG GYVTENFHAL QQSLGXTEEQ DATA SEQUENCE ARRLAQNSLD ARLV 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.925 175.900 0.041 0.000 1.272 4 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 4 Y CB 0.000 38.302 38.460 -0.263 0.000 1.050 5 E N 0.720 121.084 120.200 0.272 0.000 2.153 5 E HA -0.217 4.133 4.350 0.001 0.000 0.194 5 E C 1.462 178.096 176.600 0.056 0.000 0.988 5 E CA 1.683 58.168 56.400 0.143 0.000 0.811 5 E CB -0.481 29.319 29.700 0.166 0.000 0.746 5 E HN 0.703 nan 8.360 nan 0.000 0.466 6 W N 1.084 122.358 121.300 -0.043 0.000 2.388 6 W HA -0.091 4.569 4.660 0.001 0.000 0.294 6 W C 1.892 178.332 176.519 -0.131 0.000 1.212 6 W CA 1.021 58.328 57.345 -0.062 0.000 1.271 6 W CB -0.272 29.176 29.460 -0.019 0.000 1.126 6 W HN -0.025 nan 8.180 nan 0.000 0.535 7 L N 0.595 121.832 121.223 0.024 0.000 2.027 7 L HA -0.237 4.103 4.340 0.001 0.000 0.206 7 L C 2.294 178.856 176.870 -0.514 0.000 1.074 7 L CA 1.889 56.571 54.840 -0.264 0.000 0.745 7 L CB -1.169 40.849 42.059 -0.068 0.000 0.898 7 L HN 0.039 nan 8.230 nan 0.000 0.433 8 N N 0.043 118.454 118.700 -0.482 0.000 2.289 8 N HA -0.153 4.588 4.740 0.001 0.000 0.184 8 N C 1.603 176.902 175.510 -0.353 0.000 1.016 8 N CA 1.185 53.968 53.050 -0.446 0.000 0.872 8 N CB 0.058 38.292 38.487 -0.421 0.000 0.973 8 N HN 0.310 nan 8.380 nan 0.000 0.433 9 A N -0.056 122.550 122.820 -0.357 0.000 2.072 9 A HA 0.152 4.472 4.320 0.001 0.000 0.216 9 A C 0.682 178.033 177.584 -0.389 0.000 1.156 9 A CA -0.045 51.803 52.037 -0.315 0.000 0.701 9 A CB -0.311 18.528 19.000 -0.269 0.000 0.816 9 A HN 0.261 nan 8.150 nan 0.000 0.458 10 L N 1.546 122.437 121.223 -0.552 0.000 2.584 10 L HA 0.097 4.438 4.340 0.001 0.000 0.272 10 L C -2.306 174.338 176.870 -0.377 0.000 1.195 10 L CA -1.458 53.054 54.840 -0.547 0.000 0.920 10 L CB 0.291 41.914 42.059 -0.727 0.000 1.173 10 L HN 0.091 nan 8.230 nan 0.000 0.489 11 P HA 0.120 nan 4.420 nan 0.000 0.267 11 P C -1.210 175.991 177.300 -0.165 0.000 1.205 11 P CA 0.072 63.063 63.100 -0.182 0.000 0.765 11 P CB 0.555 32.177 31.700 -0.131 0.000 0.828 12 K N 1.630 121.958 120.400 -0.120 0.000 2.469 12 K HA 0.787 5.107 4.320 0.001 0.000 0.254 12 K C -1.066 175.540 176.600 0.011 0.000 0.939 12 K CA -0.973 55.275 56.287 -0.065 0.000 0.812 12 K CB 2.533 34.978 32.500 -0.091 0.000 1.301 12 K HN 0.299 nan 8.250 nan 0.000 0.433 13 A N 1.716 124.568 122.820 0.054 0.000 2.304 13 A HA 0.340 4.660 4.320 0.001 0.000 0.323 13 A C -0.910 176.750 177.584 0.128 0.000 1.195 13 A CA -0.478 51.629 52.037 0.116 0.000 0.826 13 A CB 0.707 19.759 19.000 0.085 0.000 1.184 13 A HN 0.804 nan 8.150 nan 0.000 0.496 14 E N 2.402 122.692 120.200 0.150 0.000 2.109 14 E HA 0.518 4.868 4.350 0.001 0.000 0.278 14 E C -0.451 176.208 176.600 0.098 0.000 0.954 14 E CA -0.320 56.164 56.400 0.142 0.000 0.779 14 E CB 0.580 30.399 29.700 0.199 0.000 1.093 14 E HN 0.655 nan 8.360 nan 0.000 0.401 15 L N 3.854 125.111 121.223 0.057 0.000 2.906 15 L HA 0.288 4.629 4.340 0.001 0.000 0.255 15 L C 0.130 176.926 176.870 -0.123 0.000 1.166 15 L CA -0.234 54.596 54.840 -0.017 0.000 0.977 15 L CB 0.346 42.423 42.059 0.030 0.000 1.313 15 L HN 0.567 nan 8.230 nan 0.000 0.549 16 H N 0.918 119.869 119.070 -0.198 0.000 2.808 16 H HA 0.573 5.129 4.556 0.001 0.000 0.268 16 H C -1.538 173.693 175.328 -0.163 0.000 1.306 16 H CA -0.540 55.371 56.048 -0.227 0.000 1.565 16 H CB 1.090 30.793 29.762 -0.099 0.000 1.632 16 H HN 0.031 nan 8.280 nan 0.000 0.525 17 L N 4.473 125.608 121.223 -0.147 0.000 2.543 17 L HA 0.336 4.677 4.340 0.001 0.000 0.265 17 L C -1.544 175.267 176.870 -0.098 0.000 0.945 17 L CA -0.478 54.338 54.840 -0.040 0.000 0.869 17 L CB 1.474 43.445 42.059 -0.147 0.000 1.294 17 L HN 0.611 nan 8.230 nan 0.000 0.405 18 H N 6.465 125.661 119.070 0.211 0.000 2.652 18 H HA 0.260 4.816 4.556 0.001 0.000 0.298 18 H C 0.898 176.306 175.328 0.133 0.000 1.076 18 H CA -0.282 55.932 56.048 0.276 0.000 1.360 18 H CB 1.940 31.901 29.762 0.332 0.000 1.421 18 H HN 0.724 nan 8.280 nan 0.000 0.464 19 L N 2.178 123.523 121.223 0.203 0.000 2.043 19 L HA -0.243 4.097 4.340 0.001 0.000 0.212 19 L C 1.838 178.837 176.870 0.215 0.000 1.075 19 L CA 1.513 56.426 54.840 0.121 0.000 0.752 19 L CB -0.154 42.005 42.059 0.168 0.000 0.891 19 L HN 0.575 nan 8.230 nan 0.000 0.432 20 E N -0.030 120.362 120.200 0.320 0.000 2.204 20 E HA -0.144 4.207 4.350 0.001 0.000 0.195 20 E C 1.946 178.730 176.600 0.307 0.000 0.990 20 E CA 1.075 57.621 56.400 0.243 0.000 0.821 20 E CB -0.332 29.426 29.700 0.096 0.000 0.750 20 E HN 0.461 nan 8.360 nan 0.000 0.477 21 G N 0.057 109.128 108.800 0.453 0.000 3.088 21 G HA2 -0.089 3.872 3.960 0.001 0.000 0.212 21 G HA3 -0.089 3.872 3.960 0.001 0.000 0.212 21 G C 1.109 176.180 174.900 0.285 0.000 1.173 21 G CA 0.766 46.117 45.100 0.418 0.000 0.779 21 G HN 0.358 nan 8.290 nan 0.000 0.540 22 T N -2.037 112.648 114.554 0.217 0.000 3.105 22 T HA 0.257 4.607 4.350 0.001 0.000 0.253 22 T C 0.840 175.667 174.700 0.213 0.000 1.047 22 T CA -0.510 61.700 62.100 0.184 0.000 0.944 22 T CB 0.130 69.108 68.868 0.184 0.000 1.016 22 T HN -0.013 nan 8.240 nan 0.000 0.544 23 L N 3.700 125.050 121.223 0.212 0.000 2.505 23 L HA 0.288 4.628 4.340 0.001 0.000 0.279 23 L C -0.022 176.903 176.870 0.091 0.000 1.211 23 L CA -0.126 54.804 54.840 0.150 0.000 1.059 23 L CB -0.704 41.447 42.059 0.153 0.000 1.340 23 L HN 0.136 nan 8.230 nan 0.000 0.447 24 E N 5.627 125.889 120.200 0.103 0.000 2.442 24 E HA -0.036 4.315 4.350 0.001 0.000 0.262 24 E C -1.583 175.042 176.600 0.041 0.000 1.004 24 E CA -1.540 54.904 56.400 0.074 0.000 0.928 24 E CB 0.255 30.007 29.700 0.087 0.000 0.937 24 E HN 0.415 nan 8.360 nan 0.000 0.446 25 P HA -0.191 nan 4.420 nan 0.000 0.216 25 P C 0.807 178.146 177.300 0.065 0.000 1.154 25 P CA 1.450 64.532 63.100 -0.031 0.000 0.865 25 P CB 0.349 31.923 31.700 -0.210 0.000 0.789 26 E N -0.823 119.383 120.200 0.009 0.000 2.051 26 E HA -0.156 4.194 4.350 0.001 0.000 0.192 26 E C 1.877 178.536 176.600 0.098 0.000 0.991 26 E CA 0.828 57.246 56.400 0.030 0.000 0.799 26 E CB -1.202 28.494 29.700 -0.007 0.000 0.748 26 E HN 0.139 nan 8.360 nan 0.000 0.449 27 L N 0.294 121.566 121.223 0.082 0.000 2.141 27 L HA -0.013 4.327 4.340 0.001 0.000 0.209 27 L C 1.975 178.901 176.870 0.094 0.000 1.094 27 L CA 1.209 56.099 54.840 0.084 0.000 0.763 27 L CB -0.197 41.906 42.059 0.073 0.000 0.908 27 L HN 0.208 nan 8.230 nan 0.000 0.437 28 L N -1.928 119.363 121.223 0.112 0.000 2.056 28 L HA -0.167 4.173 4.340 0.001 0.000 0.207 28 L C 2.228 179.163 176.870 0.108 0.000 1.078 28 L CA 1.327 56.226 54.840 0.098 0.000 0.749 28 L CB -0.306 41.807 42.059 0.091 0.000 0.901 28 L HN 0.181 nan 8.230 nan 0.000 0.433 29 F N 0.143 120.106 119.950 0.023 0.000 2.171 29 F HA -0.165 4.363 4.527 0.001 0.000 0.300 29 F C 2.543 178.364 175.800 0.035 0.000 1.090 29 F CA 1.320 59.345 58.000 0.040 0.000 1.293 29 F CB -0.719 38.296 39.000 0.024 0.000 1.013 29 F HN 0.176 nan 8.300 nan 0.000 0.486 30 A N -0.020 122.913 122.820 0.189 0.000 1.873 30 A HA -0.112 4.208 4.320 0.001 0.000 0.215 30 A C 2.248 179.872 177.584 0.067 0.000 1.186 30 A CA 1.351 53.456 52.037 0.114 0.000 0.616 30 A CB -1.028 18.028 19.000 0.093 0.000 0.823 30 A HN 0.358 nan 8.150 nan 0.000 0.442 31 L N -0.741 120.511 121.223 0.049 0.000 2.046 31 L HA -0.190 4.150 4.340 0.001 0.000 0.208 31 L C 3.121 179.991 176.870 0.001 0.000 1.077 31 L CA 1.034 55.883 54.840 0.015 0.000 0.747 31 L CB -0.652 41.401 42.059 -0.010 0.000 0.896 31 L HN 0.445 nan 8.230 nan 0.000 0.432 32 A N 0.214 123.027 122.820 -0.012 0.000 1.908 32 A HA -0.294 4.026 4.320 0.001 0.000 0.218 32 A C 2.265 179.836 177.584 -0.022 0.000 1.181 32 A CA 2.131 54.143 52.037 -0.043 0.000 0.627 32 A CB -0.578 18.345 19.000 -0.129 0.000 0.818 32 A HN 0.536 nan 8.150 nan 0.000 0.445 33 E N -0.545 119.659 120.200 0.007 0.000 2.106 33 E HA -0.217 4.134 4.350 0.001 0.000 0.192 33 E C 2.230 178.843 176.600 0.022 0.000 0.984 33 E CA 1.147 57.563 56.400 0.026 0.000 0.806 33 E CB -0.157 29.579 29.700 0.060 0.000 0.750 33 E HN 0.583 nan 8.360 nan 0.000 0.458 34 R N 0.182 120.695 120.500 0.022 0.000 2.092 34 R HA -0.051 4.290 4.340 0.001 0.000 0.231 34 R C 1.251 177.557 176.300 0.011 0.000 1.119 34 R CA 1.867 57.978 56.100 0.018 0.000 0.970 34 R CB -0.072 30.239 30.300 0.019 0.000 0.864 34 R HN 0.232 nan 8.270 nan 0.000 0.440 35 N N 0.026 118.729 118.700 0.004 0.000 2.383 35 N HA 0.066 4.806 4.740 0.001 0.000 0.192 35 N C -0.565 174.945 175.510 0.001 0.000 1.141 35 N CA -0.078 52.973 53.050 0.002 0.000 0.851 35 N CB 0.367 38.852 38.487 -0.003 0.000 0.976 35 N HN 0.085 nan 8.380 nan 0.000 0.465 36 R N 0.273 120.774 120.500 0.001 0.000 3.525 36 R HA -0.162 4.178 4.340 0.001 0.000 0.276 36 R C -0.923 175.371 176.300 -0.010 0.000 1.116 36 R CA 0.460 56.560 56.100 -0.001 0.000 0.745 36 R CB -2.207 28.095 30.300 0.003 0.000 1.185 36 R HN 0.338 nan 8.270 nan 0.000 0.454 37 I N 1.084 121.642 120.570 -0.020 0.000 2.325 37 I HA 0.269 4.439 4.170 0.001 0.000 0.291 37 I C 1.051 177.138 176.117 -0.050 0.000 1.019 37 I CA -0.365 60.915 61.300 -0.032 0.000 1.302 37 I CB 1.446 39.426 38.000 -0.033 0.000 1.401 37 I HN 0.167 nan 8.210 nan 0.000 0.485 38 A N 8.278 131.070 122.820 -0.047 0.000 2.395 38 A HA 0.437 4.758 4.320 0.001 0.000 0.286 38 A C -0.029 177.499 177.584 -0.093 0.000 1.193 38 A CA -0.281 51.722 52.037 -0.057 0.000 0.852 38 A CB -0.098 18.877 19.000 -0.041 0.000 1.118 38 A HN 0.692 nan 8.150 nan 0.000 0.524 39 L N 3.832 124.982 121.223 -0.122 0.000 2.436 39 L HA 0.225 4.565 4.340 0.001 0.000 0.265 39 L C -1.088 175.659 176.870 -0.205 0.000 1.168 39 L CA -1.574 53.171 54.840 -0.158 0.000 0.815 39 L CB 0.886 42.831 42.059 -0.188 0.000 1.109 39 L HN 0.536 nan 8.230 nan 0.000 0.462 40 P HA -0.075 nan 4.420 nan 0.000 0.230 40 P C -0.644 176.326 177.300 -0.551 0.000 1.158 40 P CA 0.841 63.567 63.100 -0.622 0.000 0.769 40 P CB 0.189 31.238 31.700 -1.086 0.000 0.807 41 W N 0.108 121.438 121.300 0.050 0.000 2.478 41 W HA 0.243 4.903 4.660 0.001 0.000 0.318 41 W C 1.177 177.825 176.519 0.215 0.000 1.062 41 W CA -0.776 56.657 57.345 0.147 0.000 1.210 41 W CB 0.499 30.105 29.460 0.243 0.000 1.325 41 W HN -0.132 nan 8.180 nan 0.000 0.496 42 N N 1.685 120.599 118.700 0.357 0.000 2.036 42 N HA -0.199 4.541 4.740 0.001 0.000 0.195 42 N C 0.120 175.843 175.510 0.354 0.000 1.037 42 N CA 1.992 55.202 53.050 0.267 0.000 0.855 42 N CB 0.174 38.759 38.487 0.164 0.000 1.033 42 N HN 0.555 nan 8.380 nan 0.000 0.423 43 D N -3.009 117.575 120.400 0.306 0.000 2.677 43 D HA -0.001 4.639 4.640 0.001 0.000 0.298 43 D C 0.887 176.959 176.300 -0.379 0.000 1.250 43 D CA -0.479 53.497 54.000 -0.040 0.000 0.888 43 D CB 0.966 41.704 40.800 -0.104 0.000 1.397 43 D HN -0.119 nan 8.370 nan 0.000 0.461 44 V N -0.151 119.206 119.914 -0.928 0.000 2.515 44 V HA -0.166 3.954 4.120 0.001 0.000 0.250 44 V C 1.938 177.810 176.094 -0.371 0.000 1.058 44 V CA 2.708 64.562 62.300 -0.742 0.000 1.064 44 V CB -0.627 30.767 31.823 -0.715 0.000 0.675 44 V HN 0.697 nan 8.190 nan 0.000 0.461 45 E N -0.164 119.874 120.200 -0.270 0.000 2.058 45 E HA -0.231 4.120 4.350 0.001 0.000 0.194 45 E C 2.158 178.674 176.600 -0.140 0.000 0.997 45 E CA 2.006 58.298 56.400 -0.180 0.000 0.801 45 E CB -0.305 29.323 29.700 -0.121 0.000 0.746 45 E HN 0.679 nan 8.360 nan 0.000 0.450 46 T N 1.466 115.976 114.554 -0.074 0.000 2.788 46 T HA -0.152 4.199 4.350 0.001 0.000 0.268 46 T C 1.734 176.426 174.700 -0.014 0.000 1.044 46 T CA 1.094 63.208 62.100 0.024 0.000 1.139 46 T CB -0.230 68.728 68.868 0.149 0.000 0.867 46 T HN 0.133 nan 8.240 nan 0.000 0.454 47 L N 1.252 122.388 121.223 -0.144 0.000 2.056 47 L HA 0.084 4.424 4.340 0.001 0.000 0.207 47 L C 2.390 178.953 176.870 -0.512 0.000 1.078 47 L CA 1.743 56.300 54.840 -0.472 0.000 0.749 47 L CB -0.505 41.233 42.059 -0.536 0.000 0.901 47 L HN 0.017 nan 8.230 nan 0.000 0.433 48 R N -0.447 119.737 120.500 -0.527 0.000 2.189 48 R HA -0.119 4.222 4.340 0.001 0.000 0.223 48 R C 2.038 178.117 176.300 -0.369 0.000 1.092 48 R CA 0.991 56.673 56.100 -0.697 0.000 0.989 48 R CB -0.027 29.981 30.300 -0.486 0.000 0.876 48 R HN 0.395 nan 8.270 nan 0.000 0.457 49 K N -0.598 119.685 120.400 -0.194 0.000 2.439 49 K HA -0.005 4.315 4.320 0.001 0.000 0.197 49 K C 1.374 177.962 176.600 -0.020 0.000 1.041 49 K CA 0.751 56.991 56.287 -0.078 0.000 0.970 49 K CB 0.273 32.753 32.500 -0.034 0.000 0.773 49 K HN 0.111 nan 8.250 nan 0.000 0.479 50 A N 0.039 122.865 122.820 0.011 0.000 2.251 50 A HA -0.007 4.314 4.320 0.001 0.000 0.209 50 A C 0.240 177.916 177.584 0.153 0.000 1.187 50 A CA 0.173 52.288 52.037 0.130 0.000 0.823 50 A CB -0.035 19.112 19.000 0.246 0.000 0.846 50 A HN 0.171 nan 8.150 nan 0.000 0.486 51 Y N 0.758 120.949 120.300 -0.183 0.000 3.007 51 Y HA 0.502 5.053 4.550 0.001 0.000 0.390 51 Y C 0.804 176.274 175.900 -0.716 0.000 1.065 51 Y CA -0.779 57.141 58.100 -0.300 0.000 1.845 51 Y CB -1.082 37.371 38.460 -0.012 0.000 1.828 51 Y HN 0.319 nan 8.280 nan 0.000 0.458 52 A N 0.470 122.793 122.820 -0.828 0.000 2.356 52 A HA 0.833 5.154 4.320 0.001 0.000 0.310 52 A C -1.425 175.715 177.584 -0.740 0.000 1.075 52 A CA -0.457 51.196 52.037 -0.641 0.000 0.746 52 A CB 0.951 19.825 19.000 -0.210 0.000 1.221 52 A HN 0.129 nan 8.150 nan 0.000 0.443 53 F N 0.933 120.963 119.950 0.133 0.000 2.569 53 F HA 0.427 4.955 4.527 0.001 0.000 0.312 53 F C 0.811 176.648 175.800 0.062 0.000 1.109 53 F CA -0.816 57.255 58.000 0.120 0.000 0.919 53 F CB 2.403 41.494 39.000 0.151 0.000 1.211 53 F HN 0.643 nan 8.300 nan 0.000 0.446 54 N N 1.297 120.138 118.700 0.234 0.000 2.388 54 N HA 0.043 4.783 4.740 0.001 0.000 0.176 54 N C -0.451 175.116 175.510 0.095 0.000 1.062 54 N CA 0.481 53.607 53.050 0.126 0.000 0.895 54 N CB 0.263 38.808 38.487 0.097 0.000 1.018 54 N HN 0.756 nan 8.380 nan 0.000 0.456 55 N N -1.620 117.152 118.700 0.121 0.000 3.308 55 N HA 0.032 4.773 4.740 0.001 0.000 0.276 55 N C 0.039 175.580 175.510 0.053 0.000 1.533 55 N CA -0.661 52.419 53.050 0.051 0.000 0.878 55 N CB 0.179 38.684 38.487 0.030 0.000 1.566 55 N HN -0.074 nan 8.380 nan 0.000 0.546 56 L N -0.221 121.001 121.223 -0.002 0.000 2.012 56 L HA -0.065 4.275 4.340 0.001 0.000 0.210 56 L C 2.252 179.158 176.870 0.060 0.000 1.073 56 L CA 2.269 57.114 54.840 0.009 0.000 0.748 56 L CB -0.964 41.080 42.059 -0.025 0.000 0.891 56 L HN 0.822 nan 8.230 nan 0.000 0.431 57 Q N 0.126 119.952 119.800 0.042 0.000 2.096 57 Q HA -0.292 4.049 4.340 0.001 0.000 0.204 57 Q C 2.237 178.265 176.000 0.047 0.000 0.982 57 Q CA 2.296 58.118 55.803 0.032 0.000 0.850 57 Q CB -0.358 28.404 28.738 0.040 0.000 0.901 57 Q HN 0.715 nan 8.270 nan 0.000 0.422 58 E N -1.270 118.997 120.200 0.113 0.000 2.077 58 E HA -0.198 4.152 4.350 0.001 0.000 0.193 58 E C 1.721 178.462 176.600 0.234 0.000 0.989 58 E CA 1.250 57.769 56.400 0.198 0.000 0.800 58 E CB -0.402 29.464 29.700 0.276 0.000 0.746 58 E HN 0.481 nan 8.360 nan 0.000 0.452 59 F N 1.171 121.077 119.950 -0.074 0.000 2.102 59 F HA -0.144 4.384 4.527 0.001 0.000 0.298 59 F C 1.758 177.347 175.800 -0.351 0.000 1.105 59 F CA 1.343 59.020 58.000 -0.539 0.000 1.239 59 F CB -0.346 38.041 39.000 -1.021 0.000 0.991 59 F HN 0.002 nan 8.300 nan 0.000 0.474 60 L N 0.312 121.136 121.223 -0.664 0.000 2.079 60 L HA -0.243 4.098 4.340 0.001 0.000 0.210 60 L C 2.157 178.782 176.870 -0.410 0.000 1.081 60 L CA 1.504 55.881 54.840 -0.770 0.000 0.752 60 L CB -0.923 40.925 42.059 -0.352 0.000 0.896 60 L HN 0.173 nan 8.230 nan 0.000 0.433 61 D N -0.047 120.275 120.400 -0.130 0.000 2.097 61 D HA -0.180 4.460 4.640 0.001 0.000 0.197 61 D C 2.260 178.600 176.300 0.066 0.000 0.984 61 D CA 0.968 54.990 54.000 0.038 0.000 0.826 61 D CB -0.161 40.693 40.800 0.090 0.000 0.973 61 D HN 0.219 nan 8.370 nan 0.000 0.460 62 L N -0.099 121.171 121.223 0.079 0.000 2.017 62 L HA -0.213 4.127 4.340 0.001 0.000 0.208 62 L C 2.435 179.352 176.870 0.079 0.000 1.073 62 L CA 1.300 56.275 54.840 0.225 0.000 0.745 62 L CB -0.336 41.961 42.059 0.397 0.000 0.894 62 L HN 0.102 nan 8.230 nan 0.000 0.432 63 Y N -0.576 119.404 120.300 -0.533 0.000 2.165 63 Y HA -0.352 4.198 4.550 0.001 0.000 0.286 63 Y C 2.309 177.947 175.900 -0.437 0.000 1.155 63 Y CA 2.011 59.591 58.100 -0.866 0.000 1.164 63 Y CB -0.338 37.019 38.460 -1.837 0.000 0.978 63 Y HN 0.154 nan 8.280 nan 0.000 0.513 64 Y N -0.268 119.875 120.300 -0.261 0.000 2.263 64 Y HA -0.019 4.531 4.550 0.001 0.000 0.292 64 Y C 2.634 178.480 175.900 -0.090 0.000 1.130 64 Y CA 0.679 58.641 58.100 -0.231 0.000 1.179 64 Y CB -1.230 37.152 38.460 -0.129 0.000 0.998 64 Y HN 0.245 nan 8.280 nan 0.000 0.532 65 A N 0.112 123.030 122.820 0.163 0.000 1.978 65 A HA -0.125 4.195 4.320 0.001 0.000 0.220 65 A C 2.591 180.323 177.584 0.247 0.000 1.170 65 A CA 1.792 53.949 52.037 0.200 0.000 0.636 65 A CB -1.396 17.766 19.000 0.270 0.000 0.810 65 A HN 0.462 nan 8.150 nan 0.000 0.448 66 G N -0.689 108.249 108.800 0.230 0.000 2.422 66 G HA2 0.075 4.035 3.960 0.001 0.000 0.218 66 G HA3 0.075 4.035 3.960 0.001 0.000 0.218 66 G C 1.649 176.619 174.900 0.116 0.000 1.140 66 G CA 1.102 46.333 45.100 0.218 0.000 0.775 66 G HN 0.798 nan 8.290 nan 0.000 0.545 67 A N 1.092 123.942 122.820 0.051 0.000 2.076 67 A HA -0.083 4.238 4.320 0.001 0.000 0.220 67 A C 1.953 179.591 177.584 0.089 0.000 1.160 67 A CA 2.065 54.143 52.037 0.068 0.000 0.653 67 A CB -0.516 18.538 19.000 0.090 0.000 0.801 67 A HN 0.393 nan 8.150 nan 0.000 0.455 68 D N 0.216 120.669 120.400 0.088 0.000 2.220 68 D HA -0.190 4.450 4.640 0.001 0.000 0.198 68 D C 1.802 178.126 176.300 0.040 0.000 1.001 68 D CA 2.083 56.125 54.000 0.070 0.000 0.875 68 D CB -0.261 40.577 40.800 0.064 0.000 0.921 68 D HN 0.481 nan 8.370 nan 0.000 0.454 69 V N -1.253 118.676 119.914 0.026 0.000 2.970 69 V HA 0.038 4.158 4.120 0.001 0.000 0.260 69 V C 1.108 177.151 176.094 -0.085 0.000 1.100 69 V CA 0.514 62.804 62.300 -0.016 0.000 1.122 69 V CB -0.909 30.909 31.823 -0.009 0.000 0.721 69 V HN 0.099 nan 8.190 nan 0.000 0.483 70 L N 1.541 122.682 121.223 -0.137 0.000 2.312 70 L HA 0.483 4.824 4.340 0.001 0.000 0.287 70 L C 1.353 178.103 176.870 -0.200 0.000 1.091 70 L CA 0.054 54.652 54.840 -0.404 0.000 0.846 70 L CB 0.454 42.055 42.059 -0.764 0.000 1.219 70 L HN 0.216 nan 8.230 nan 0.000 0.439 71 R N 0.318 120.749 120.500 -0.115 0.000 2.561 71 R HA 0.191 4.532 4.340 0.001 0.000 0.213 71 R C 0.193 176.579 176.300 0.143 0.000 0.885 71 R CA -0.045 56.100 56.100 0.075 0.000 1.002 71 R CB 0.693 31.020 30.300 0.045 0.000 1.432 71 R HN 0.421 nan 8.270 nan 0.000 0.651 72 T N 0.937 115.538 114.554 0.078 0.000 2.928 72 T HA 0.064 4.414 4.350 0.001 0.000 0.284 72 T C 0.855 175.684 174.700 0.215 0.000 1.008 72 T CA -0.413 61.755 62.100 0.112 0.000 1.057 72 T CB 2.468 71.366 68.868 0.050 0.000 1.018 72 T HN 0.176 nan 8.240 nan 0.000 0.493 73 E N 1.316 121.629 120.200 0.188 0.000 2.097 73 E HA -0.301 4.049 4.350 0.001 0.000 0.196 73 E C 1.901 178.616 176.600 0.190 0.000 1.000 73 E CA 1.603 58.120 56.400 0.194 0.000 0.804 73 E CB 0.030 29.784 29.700 0.090 0.000 0.740 73 E HN 0.558 nan 8.360 nan 0.000 0.454 74 Q N 0.916 120.781 119.800 0.108 0.000 2.135 74 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 74 Q C 1.540 177.619 176.000 0.132 0.000 0.981 74 Q CA 2.208 58.067 55.803 0.094 0.000 0.856 74 Q CB -0.186 28.568 28.738 0.025 0.000 0.902 74 Q HN 0.373 nan 8.270 nan 0.000 0.425 75 D N -0.671 119.758 120.400 0.049 0.000 2.106 75 D HA -0.182 4.458 4.640 0.001 0.000 0.191 75 D C 1.583 177.815 176.300 -0.114 0.000 0.997 75 D CA 1.286 55.238 54.000 -0.080 0.000 0.834 75 D CB -0.412 40.237 40.800 -0.252 0.000 0.956 75 D HN 0.307 nan 8.370 nan 0.000 0.448 76 F N -0.241 119.726 119.950 0.028 0.000 2.216 76 F HA -0.131 4.397 4.527 0.001 0.000 0.300 76 F C 2.348 178.172 175.800 0.040 0.000 1.085 76 F CA 0.601 58.595 58.000 -0.009 0.000 1.326 76 F CB -0.726 38.224 39.000 -0.084 0.000 1.027 76 F HN 0.014 nan 8.300 nan 0.000 0.497 77 Y N 1.258 121.641 120.300 0.139 0.000 2.114 77 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 77 Y C 2.205 178.193 175.900 0.147 0.000 1.143 77 Y CA 1.865 60.021 58.100 0.093 0.000 1.135 77 Y CB -0.529 37.942 38.460 0.018 0.000 0.980 77 Y HN -0.070 nan 8.280 nan 0.000 0.499 78 D N 0.391 120.985 120.400 0.324 0.000 2.133 78 D HA -0.215 4.426 4.640 0.001 0.000 0.195 78 D C 2.134 178.517 176.300 0.139 0.000 0.997 78 D CA 1.600 55.759 54.000 0.264 0.000 0.840 78 D CB -0.635 40.286 40.800 0.202 0.000 0.947 78 D HN 0.434 nan 8.370 nan 0.000 0.452 79 L N 0.627 121.902 121.223 0.087 0.000 1.994 79 L HA -0.146 4.195 4.340 0.001 0.000 0.208 79 L C 2.162 179.100 176.870 0.114 0.000 1.071 79 L CA 1.835 56.724 54.840 0.082 0.000 0.745 79 L CB -0.908 41.176 42.059 0.041 0.000 0.892 79 L HN -0.051 nan 8.230 nan 0.000 0.431 80 T N -1.014 113.593 114.554 0.089 0.000 2.777 80 T HA -0.246 4.105 4.350 0.001 0.000 0.266 80 T C 1.522 176.283 174.700 0.102 0.000 1.040 80 T CA 1.616 63.778 62.100 0.103 0.000 1.141 80 T CB -0.663 68.219 68.868 0.025 0.000 0.868 80 T HN 0.599 nan 8.240 nan 0.000 0.444 81 W N 1.827 122.943 121.300 -0.306 0.000 2.358 81 W HA -0.143 4.518 4.660 0.001 0.000 0.303 81 W C 2.549 178.988 176.519 -0.133 0.000 1.208 81 W CA 0.892 58.031 57.345 -0.344 0.000 1.274 81 W CB -0.225 28.868 29.460 -0.612 0.000 1.138 81 W HN 0.298 nan 8.180 nan 0.000 0.515 82 A N -0.106 122.677 122.820 -0.062 0.000 1.902 82 A HA -0.315 4.005 4.320 0.001 0.000 0.217 82 A C 1.727 179.249 177.584 -0.104 0.000 1.181 82 A CA 1.800 53.760 52.037 -0.128 0.000 0.623 82 A CB -1.681 17.324 19.000 0.009 0.000 0.818 82 A HN 0.582 nan 8.150 nan 0.000 0.443 83 Y N 0.509 120.767 120.300 -0.070 0.000 2.224 83 Y HA -0.111 4.440 4.550 0.001 0.000 0.289 83 Y C 1.807 177.648 175.900 -0.099 0.000 1.146 83 Y CA 1.628 59.725 58.100 -0.005 0.000 1.182 83 Y CB -0.352 38.160 38.460 0.087 0.000 0.983 83 Y HN 0.208 nan 8.280 nan 0.000 0.524 84 L N -0.112 120.880 121.223 -0.385 0.000 2.093 84 L HA -0.219 4.121 4.340 0.001 0.000 0.208 84 L C 2.506 179.041 176.870 -0.557 0.000 1.085 84 L CA 1.481 56.013 54.840 -0.513 0.000 0.755 84 L CB -0.587 41.319 42.059 -0.256 0.000 0.904 84 L HN 0.242 nan 8.230 nan 0.000 0.435 85 Q N -0.300 119.115 119.800 -0.643 0.000 2.124 85 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 85 Q C 2.193 177.940 176.000 -0.421 0.000 0.977 85 Q CA 1.042 56.499 55.803 -0.578 0.000 0.850 85 Q CB -0.002 28.359 28.738 -0.627 0.000 0.901 85 Q HN 0.247 nan 8.270 nan 0.000 0.429 86 K N 0.349 120.494 120.400 -0.424 0.000 2.074 86 K HA -0.154 4.166 4.320 0.001 0.000 0.209 86 K C 2.075 178.461 176.600 -0.356 0.000 1.048 86 K CA 1.137 57.173 56.287 -0.418 0.000 0.926 86 K CB -0.682 31.511 32.500 -0.513 0.000 0.713 86 K HN 0.310 nan 8.250 nan 0.000 0.444 87 C N 0.702 119.739 119.300 -0.439 0.000 2.446 87 C HA -0.053 4.408 4.460 0.001 0.000 0.277 87 C C 2.684 177.525 174.990 -0.247 0.000 1.275 87 C CA 0.587 59.398 59.018 -0.344 0.000 1.727 87 C CB -0.499 26.969 27.740 -0.452 0.000 2.010 87 C HN 0.456 nan 8.230 nan 0.000 0.486 88 K N 2.135 122.376 120.400 -0.265 0.000 2.032 88 K HA -0.108 4.213 4.320 0.001 0.000 0.209 88 K C 1.984 178.480 176.600 -0.173 0.000 1.048 88 K CA 2.058 58.224 56.287 -0.201 0.000 0.927 88 K CB -0.587 31.785 32.500 -0.214 0.000 0.712 88 K HN 0.385 nan 8.250 nan 0.000 0.441 89 A N 0.114 122.819 122.820 -0.191 0.000 2.067 89 A HA -0.102 4.218 4.320 0.001 0.000 0.219 89 A C 1.436 178.937 177.584 -0.138 0.000 1.158 89 A CA 1.349 53.294 52.037 -0.153 0.000 0.661 89 A CB -0.230 18.674 19.000 -0.160 0.000 0.801 89 A HN 0.508 nan 8.150 nan 0.000 0.452 90 Q N -1.165 118.543 119.800 -0.153 0.000 2.172 90 Q HA 0.141 4.481 4.340 0.001 0.000 0.217 90 Q C -0.640 175.260 176.000 -0.166 0.000 0.832 90 Q CA -0.087 55.626 55.803 -0.150 0.000 1.010 90 Q CB 0.056 28.728 28.738 -0.110 0.000 1.133 90 Q HN 0.789 nan 8.270 nan 0.000 0.489 91 N N -0.428 118.179 118.700 -0.155 0.000 2.693 91 N HA -0.162 4.578 4.740 0.001 0.000 0.249 91 N C -0.754 174.678 175.510 -0.131 0.000 1.119 91 N CA 0.209 53.171 53.050 -0.147 0.000 0.717 91 N CB -1.123 37.261 38.487 -0.173 0.000 1.071 91 N HN 0.025 nan 8.380 nan 0.000 0.555 92 V N 1.326 121.171 119.914 -0.115 0.000 2.450 92 V HA 0.047 4.168 4.120 0.001 0.000 0.281 92 V C 1.616 177.673 176.094 -0.061 0.000 1.019 92 V CA 0.585 62.842 62.300 -0.072 0.000 1.062 92 V CB 1.056 32.839 31.823 -0.067 0.000 0.979 92 V HN 0.297 nan 8.190 nan 0.000 0.477 93 V N 1.346 121.250 119.914 -0.015 0.000 3.644 93 V HA 0.343 4.464 4.120 0.001 0.000 0.267 93 V C 0.651 176.790 176.094 0.076 0.000 1.277 93 V CA 0.493 62.797 62.300 0.007 0.000 1.096 93 V CB -0.186 31.639 31.823 0.003 0.000 0.828 93 V HN 0.869 nan 8.190 nan 0.000 0.446 94 H N 0.910 119.973 119.070 -0.012 0.000 2.856 94 H HA 0.666 5.223 4.556 0.001 0.000 0.355 94 H C -1.644 173.708 175.328 0.041 0.000 1.079 94 H CA 0.154 56.209 56.048 0.013 0.000 1.240 94 H CB 2.480 32.244 29.762 0.002 0.000 1.701 94 H HN 0.266 nan 8.280 nan 0.000 0.527 95 V N 2.104 121.867 119.914 -0.252 0.000 2.656 95 V HA 0.545 4.665 4.120 0.001 0.000 0.307 95 V C -0.354 175.680 176.094 -0.099 0.000 1.051 95 V CA -0.773 61.509 62.300 -0.030 0.000 0.893 95 V CB 2.078 33.968 31.823 0.111 0.000 0.999 95 V HN 0.839 nan 8.190 nan 0.000 0.426 96 E N 4.602 124.801 120.200 -0.001 0.000 3.898 96 E HA 0.337 4.687 4.350 0.001 0.000 0.219 96 E C -2.752 173.740 176.600 -0.180 0.000 1.207 96 E CA -1.544 54.839 56.400 -0.029 0.000 1.240 96 E CB 1.600 31.327 29.700 0.045 0.000 1.239 96 E HN 0.729 nan 8.360 nan 0.000 0.422 97 P HA 0.137 nan 4.420 nan 0.000 0.276 97 P C -0.595 176.594 177.300 -0.186 0.000 1.244 97 P CA -0.282 62.675 63.100 -0.239 0.000 0.801 97 P CB 0.799 32.451 31.700 -0.080 0.000 1.006 98 F N 1.153 121.097 119.950 -0.010 0.000 2.377 98 F HA 0.509 5.036 4.527 0.001 0.000 0.328 98 F C 0.665 176.613 175.800 0.246 0.000 1.094 98 F CA -0.256 57.771 58.000 0.044 0.000 1.093 98 F CB 0.346 39.242 39.000 -0.172 0.000 1.214 98 F HN 0.235 nan 8.300 nan 0.000 0.518 99 F N -0.924 119.158 119.950 0.221 0.000 2.599 99 F HA 0.618 5.145 4.527 0.001 0.000 0.311 99 F C -1.241 174.629 175.800 0.118 0.000 1.076 99 F CA -1.858 56.257 58.000 0.191 0.000 0.937 99 F CB 1.229 40.306 39.000 0.129 0.000 1.282 99 F HN 0.248 nan 8.300 nan 0.000 0.460 100 D N 4.251 124.630 120.400 -0.034 0.000 2.479 100 D HA 0.275 4.916 4.640 0.001 0.000 0.247 100 D C -2.077 174.031 176.300 -0.320 0.000 1.119 100 D CA -1.518 52.335 54.000 -0.246 0.000 0.922 100 D CB 1.326 42.103 40.800 -0.038 0.000 1.014 100 D HN 0.265 nan 8.370 nan 0.000 0.510 101 P HA -0.199 nan 4.420 nan 0.000 0.216 101 P C 1.416 178.650 177.300 -0.111 0.000 1.153 101 P CA 1.348 64.331 63.100 -0.195 0.000 0.858 101 P CB 0.503 32.079 31.700 -0.207 0.000 0.789 102 Q N -1.261 118.436 119.800 -0.171 0.000 2.124 102 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 102 Q C 2.104 177.991 176.000 -0.188 0.000 0.977 102 Q CA 1.816 57.541 55.803 -0.129 0.000 0.850 102 Q CB -0.948 27.708 28.738 -0.137 0.000 0.901 102 Q HN 0.251 nan 8.270 nan 0.000 0.429 103 T N 0.270 114.626 114.554 -0.330 0.000 2.737 103 T HA -0.180 4.171 4.350 0.001 0.000 0.269 103 T C 1.355 175.861 174.700 -0.323 0.000 1.040 103 T CA 1.534 63.398 62.100 -0.393 0.000 1.142 103 T CB -0.202 68.365 68.868 -0.501 0.000 0.861 103 T HN 0.436 nan 8.240 nan 0.000 0.456 104 H N 0.558 119.668 119.070 0.066 0.000 2.388 104 H HA 0.079 4.636 4.556 0.001 0.000 0.304 104 H C 2.871 178.243 175.328 0.073 0.000 1.049 104 H CA 1.788 57.906 56.048 0.116 0.000 1.371 104 H CB -1.118 28.753 29.762 0.181 0.000 1.436 104 H HN 0.498 nan 8.280 nan 0.000 0.544 105 T N 0.214 114.854 114.554 0.142 0.000 2.720 105 T HA -0.167 4.183 4.350 0.001 0.000 0.268 105 T C 1.526 176.264 174.700 0.063 0.000 1.037 105 T CA 1.656 63.823 62.100 0.111 0.000 1.144 105 T CB -0.404 68.538 68.868 0.123 0.000 0.864 105 T HN 0.060 nan 8.240 nan 0.000 0.444 106 D N 1.540 121.950 120.400 0.017 0.000 2.221 106 D HA -0.041 4.599 4.640 0.001 0.000 0.204 106 D C 2.174 178.482 176.300 0.013 0.000 0.982 106 D CA 0.852 54.849 54.000 -0.005 0.000 0.857 106 D CB -0.281 40.488 40.800 -0.051 0.000 0.934 106 D HN 0.497 nan 8.370 nan 0.000 0.475 107 R N -0.929 119.595 120.500 0.038 0.000 2.310 107 R HA 0.243 4.584 4.340 0.001 0.000 0.202 107 R C 1.290 177.629 176.300 0.066 0.000 0.933 107 R CA 0.549 56.680 56.100 0.053 0.000 1.054 107 R CB 0.456 30.803 30.300 0.080 0.000 0.985 107 R HN 0.166 nan 8.270 nan 0.000 0.489 108 G N 0.642 109.483 108.800 0.069 0.000 2.176 108 G HA2 -0.235 3.726 3.960 0.001 0.000 0.232 108 G HA3 -0.235 3.726 3.960 0.001 0.000 0.232 108 G C -0.035 174.919 174.900 0.090 0.000 0.986 108 G CA -0.514 44.627 45.100 0.069 0.000 0.643 108 G HN 0.110 nan 8.290 nan 0.000 0.522 109 I N 2.888 123.531 120.570 0.121 0.000 2.471 109 I HA 0.380 4.551 4.170 0.001 0.000 0.286 109 I C -1.723 174.461 176.117 0.110 0.000 1.079 109 I CA -2.566 58.816 61.300 0.136 0.000 1.398 109 I CB 0.731 38.859 38.000 0.213 0.000 1.403 109 I HN -0.124 nan 8.210 nan 0.000 0.530 110 P HA 0.038 nan 4.420 nan 0.000 0.271 110 P C 0.672 178.017 177.300 0.075 0.000 1.216 110 P CA -0.134 63.027 63.100 0.102 0.000 0.776 110 P CB 0.386 32.143 31.700 0.095 0.000 0.881 111 F N 3.148 123.082 119.950 -0.027 0.000 2.120 111 F HA -0.240 4.287 4.527 0.001 0.000 0.300 111 F C 2.106 177.793 175.800 -0.188 0.000 1.095 111 F CA 1.939 59.879 58.000 -0.100 0.000 1.249 111 F CB -0.061 38.869 39.000 -0.118 0.000 0.995 111 F HN 0.423 nan 8.300 nan 0.000 0.480 112 E N -0.399 119.849 120.200 0.079 0.000 2.150 112 E HA -0.145 4.205 4.350 0.001 0.000 0.193 112 E C 2.070 178.636 176.600 -0.056 0.000 0.985 112 E CA 1.286 57.720 56.400 0.057 0.000 0.814 112 E CB -0.132 29.746 29.700 0.297 0.000 0.752 112 E HN 0.328 nan 8.360 nan 0.000 0.466 113 V N 0.528 120.402 119.914 -0.066 0.000 2.358 113 V HA -0.220 3.901 4.120 0.001 0.000 0.246 113 V C 2.403 178.341 176.094 -0.260 0.000 1.047 113 V CA 1.345 63.598 62.300 -0.078 0.000 1.035 113 V CB -0.148 31.676 31.823 0.001 0.000 0.658 113 V HN 0.219 nan 8.190 nan 0.000 0.452 114 V N -0.178 119.417 119.914 -0.532 0.000 2.287 114 V HA -0.247 3.873 4.120 0.001 0.000 0.248 114 V C 2.381 178.025 176.094 -0.749 0.000 1.053 114 V CA 2.156 63.812 62.300 -1.073 0.000 1.027 114 V CB -0.630 30.592 31.823 -1.002 0.000 0.646 114 V HN 0.506 nan 8.190 nan 0.000 0.447 115 L N 0.690 121.543 121.223 -0.618 0.000 2.093 115 L HA 0.009 4.350 4.340 0.001 0.000 0.208 115 L C 2.419 179.133 176.870 -0.260 0.000 1.085 115 L CA 2.171 56.715 54.840 -0.493 0.000 0.755 115 L CB -1.117 40.664 42.059 -0.463 0.000 0.904 115 L HN 0.218 nan 8.230 nan 0.000 0.435 116 A N -0.363 122.363 122.820 -0.158 0.000 1.865 116 A HA -0.102 4.219 4.320 0.001 0.000 0.217 116 A C 2.376 179.942 177.584 -0.030 0.000 1.191 116 A CA 1.753 53.758 52.037 -0.052 0.000 0.623 116 A CB -1.656 17.340 19.000 -0.006 0.000 0.826 116 A HN 0.500 nan 8.150 nan 0.000 0.444 117 G N -0.078 108.718 108.800 -0.008 0.000 2.476 117 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 117 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 117 G C 1.549 176.497 174.900 0.080 0.000 1.164 117 G CA 1.258 46.432 45.100 0.124 0.000 0.768 117 G HN 0.488 nan 8.290 nan 0.000 0.560 118 I N -0.024 120.507 120.570 -0.065 0.000 2.142 118 I HA -0.129 4.042 4.170 0.001 0.000 0.240 118 I C 2.828 178.858 176.117 -0.144 0.000 1.078 118 I CA 1.271 62.494 61.300 -0.129 0.000 1.343 118 I CB -0.225 37.596 38.000 -0.298 0.000 1.046 118 I HN 0.060 nan 8.210 nan 0.000 0.405 119 R N 1.584 121.985 120.500 -0.165 0.000 2.091 119 R HA -0.164 4.177 4.340 0.001 0.000 0.238 119 R C 2.171 178.413 176.300 -0.096 0.000 1.136 119 R CA 1.937 57.946 56.100 -0.151 0.000 0.959 119 R CB -0.900 29.331 30.300 -0.116 0.000 0.856 119 R HN 0.403 nan 8.270 nan 0.000 0.437 120 A N 0.059 122.868 122.820 -0.018 0.000 1.883 120 A HA -0.103 4.217 4.320 0.001 0.000 0.217 120 A C 2.391 180.011 177.584 0.060 0.000 1.186 120 A CA 2.120 54.189 52.037 0.053 0.000 0.624 120 A CB -1.204 17.881 19.000 0.142 0.000 0.822 120 A HN 0.479 nan 8.150 nan 0.000 0.444 121 A N -0.424 122.395 122.820 -0.001 0.000 1.933 121 A HA -0.022 4.299 4.320 0.001 0.000 0.218 121 A C 2.162 179.698 177.584 -0.080 0.000 1.175 121 A CA 1.467 53.383 52.037 -0.201 0.000 0.628 121 A CB -0.607 18.161 19.000 -0.387 0.000 0.814 121 A HN 0.487 nan 8.150 nan 0.000 0.444 122 L N -1.096 120.023 121.223 -0.173 0.000 2.083 122 L HA -0.195 4.146 4.340 0.001 0.000 0.209 122 L C 2.743 179.468 176.870 -0.241 0.000 1.083 122 L CA 1.628 56.256 54.840 -0.353 0.000 0.752 122 L CB -0.475 41.091 42.059 -0.821 0.000 0.899 122 L HN 0.388 nan 8.230 nan 0.000 0.433 123 R N 0.819 121.240 120.500 -0.132 0.000 2.073 123 R HA -0.176 4.164 4.340 0.001 0.000 0.234 123 R C 1.790 178.101 176.300 0.019 0.000 1.134 123 R CA 1.893 57.988 56.100 -0.008 0.000 0.952 123 R CB -0.668 29.625 30.300 -0.011 0.000 0.850 123 R HN 0.284 nan 8.270 nan 0.000 0.433 124 D N -0.726 119.664 120.400 -0.016 0.000 2.144 124 D HA -0.079 4.562 4.640 0.001 0.000 0.199 124 D C 1.736 178.149 176.300 0.189 0.000 0.984 124 D CA 1.631 55.620 54.000 -0.018 0.000 0.834 124 D CB -0.671 39.908 40.800 -0.369 0.000 0.955 124 D HN 0.504 nan 8.370 nan 0.000 0.465 125 G N 0.779 109.725 108.800 0.244 0.000 2.459 125 G HA2 -0.308 3.652 3.960 0.001 0.000 0.217 125 G HA3 -0.308 3.652 3.960 0.001 0.000 0.217 125 G C 1.463 176.449 174.900 0.142 0.000 1.183 125 G CA 0.892 46.128 45.100 0.227 0.000 0.776 125 G HN 0.319 nan 8.290 nan 0.000 0.552 126 E N 0.928 121.214 120.200 0.143 0.000 2.012 126 E HA -0.226 4.124 4.350 0.001 0.000 0.197 126 E C 2.492 179.146 176.600 0.090 0.000 1.007 126 E CA 1.753 58.236 56.400 0.139 0.000 0.816 126 E CB -0.171 29.647 29.700 0.197 0.000 0.762 126 E HN 0.590 nan 8.360 nan 0.000 0.451 127 K N -0.065 120.383 120.400 0.080 0.000 2.155 127 K HA -0.081 4.240 4.320 0.001 0.000 0.203 127 K C 2.127 178.764 176.600 0.061 0.000 1.052 127 K CA 1.303 57.624 56.287 0.056 0.000 0.948 127 K CB -0.123 32.399 32.500 0.037 0.000 0.728 127 K HN 0.198 nan 8.250 nan 0.000 0.448 128 L N 0.454 121.734 121.223 0.095 0.000 2.298 128 L HA 0.132 4.473 4.340 0.001 0.000 0.209 128 L C 2.013 178.946 176.870 0.105 0.000 1.084 128 L CA 0.282 55.190 54.840 0.115 0.000 0.816 128 L CB -0.005 42.166 42.059 0.187 0.000 0.967 128 L HN 0.103 nan 8.230 nan 0.000 0.460 129 L N -0.879 120.407 121.223 0.105 0.000 2.638 129 L HA 0.352 4.692 4.340 0.001 0.000 0.232 129 L C 1.394 178.276 176.870 0.019 0.000 1.099 129 L CA 0.515 55.382 54.840 0.044 0.000 0.883 129 L CB 0.056 42.124 42.059 0.014 0.000 1.136 129 L HN 0.385 nan 8.230 nan 0.000 0.492 130 G N 1.672 110.494 108.800 0.038 0.000 2.153 130 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 130 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 130 G C 0.233 175.147 174.900 0.023 0.000 0.994 130 G CA -0.012 45.104 45.100 0.025 0.000 0.698 130 G HN 0.321 nan 8.290 nan 0.000 0.521 131 I N 1.674 122.261 120.570 0.029 0.000 2.337 131 I HA 0.323 4.494 4.170 0.001 0.000 0.291 131 I C 0.919 177.064 176.117 0.047 0.000 1.046 131 I CA -0.900 60.410 61.300 0.017 0.000 1.324 131 I CB 0.580 38.569 38.000 -0.019 0.000 1.409 131 I HN -0.043 nan 8.210 nan 0.000 0.494 132 R N 4.814 125.312 120.500 -0.003 0.000 2.615 132 R HA 0.433 4.774 4.340 0.001 0.000 0.270 132 R C -0.464 175.659 176.300 -0.294 0.000 1.081 132 R CA -0.480 55.560 56.100 -0.099 0.000 1.154 132 R CB 0.869 31.176 30.300 0.011 0.000 1.063 132 R HN 0.738 nan 8.270 nan 0.000 0.519 133 H N -3.281 115.620 119.070 -0.282 0.000 3.016 133 H HA 0.652 5.208 4.556 0.001 0.000 0.362 133 H C -0.648 174.590 175.328 -0.149 0.000 1.233 133 H CA -1.072 54.810 56.048 -0.277 0.000 1.124 133 H CB 1.780 31.468 29.762 -0.124 0.000 1.850 133 H HN 0.712 nan 8.280 nan 0.000 0.549 134 G N 1.896 110.715 108.800 0.031 0.000 2.824 134 G HA2 0.398 4.359 3.960 0.001 0.000 0.288 134 G HA3 0.398 4.359 3.960 0.001 0.000 0.288 134 G C -1.520 173.471 174.900 0.152 0.000 1.554 134 G CA -0.737 44.422 45.100 0.099 0.000 1.107 134 G HN 0.644 nan 8.290 nan 0.000 0.566 135 L N 2.518 123.861 121.223 0.200 0.000 2.455 135 L HA 0.499 4.840 4.340 0.001 0.000 0.272 135 L C -0.109 177.005 176.870 0.406 0.000 1.174 135 L CA 0.033 55.023 54.840 0.250 0.000 0.869 135 L CB 0.386 42.561 42.059 0.194 0.000 1.130 135 L HN 0.400 nan 8.230 nan 0.000 0.474 136 I N 6.361 127.161 120.570 0.382 0.000 2.355 136 I HA 0.257 4.428 4.170 0.001 0.000 0.288 136 I C -0.435 175.909 176.117 0.378 0.000 0.999 136 I CA -0.547 60.984 61.300 0.385 0.000 1.163 136 I CB 1.532 39.739 38.000 0.344 0.000 1.316 136 I HN 0.515 nan 8.210 nan 0.000 0.454 137 L N 6.311 127.579 121.223 0.076 0.000 2.315 137 L HA 0.345 4.685 4.340 0.001 0.000 0.283 137 L C 0.124 176.594 176.870 -0.667 0.000 1.089 137 L CA 0.305 54.854 54.840 -0.484 0.000 0.833 137 L CB 0.966 42.477 42.059 -0.915 0.000 1.170 137 L HN 0.574 nan 8.230 nan 0.000 0.442 138 S N 4.149 119.449 115.700 -0.668 0.000 2.489 138 S HA 0.583 5.053 4.470 0.001 0.000 0.291 138 S C -0.611 173.578 174.600 -0.685 0.000 1.151 138 S CA -0.563 57.278 58.200 -0.599 0.000 1.082 138 S CB 0.540 63.492 63.200 -0.414 0.000 1.019 138 S HN 0.423 nan 8.310 nan 0.000 0.492 139 F N 3.372 123.110 119.950 -0.353 0.000 2.385 139 F HA 0.429 4.957 4.527 0.001 0.000 0.336 139 F C 0.358 175.915 175.800 -0.406 0.000 1.100 139 F CA -0.902 56.865 58.000 -0.387 0.000 1.116 139 F CB 0.708 39.445 39.000 -0.438 0.000 1.166 139 F HN 0.331 nan 8.300 nan 0.000 0.511 140 L N 4.901 126.015 121.223 -0.182 0.000 2.407 140 L HA 0.271 4.612 4.340 0.001 0.000 0.282 140 L C 1.710 178.354 176.870 -0.376 0.000 1.110 140 L CA -0.251 54.433 54.840 -0.260 0.000 0.863 140 L CB 0.601 42.462 42.059 -0.330 0.000 1.207 140 L HN 0.725 nan 8.230 nan 0.000 0.454 141 R N 3.356 123.666 120.500 -0.317 0.000 2.189 141 R HA -0.135 4.205 4.340 0.001 0.000 0.223 141 R C 1.578 177.756 176.300 -0.203 0.000 1.092 141 R CA 1.197 57.136 56.100 -0.269 0.000 0.989 141 R CB -0.312 29.906 30.300 -0.136 0.000 0.876 141 R HN 0.784 nan 8.270 nan 0.000 0.457 142 H N 0.148 118.981 119.070 -0.394 0.000 2.551 142 H HA 0.210 4.766 4.556 0.001 0.000 0.266 142 H C 0.510 175.689 175.328 -0.249 0.000 0.977 142 H CA -0.114 55.514 56.048 -0.701 0.000 1.163 142 H CB -0.062 29.474 29.762 -0.377 0.000 1.381 142 H HN 0.153 nan 8.280 nan 0.000 0.581 143 L N 1.696 122.630 121.223 -0.481 0.000 2.448 143 L HA 0.199 4.539 4.340 0.001 0.000 0.258 143 L C 0.904 177.769 176.870 -0.008 0.000 1.104 143 L CA -0.869 53.829 54.840 -0.237 0.000 0.800 143 L CB 1.238 43.107 42.059 -0.317 0.000 1.241 143 L HN 0.181 nan 8.230 nan 0.000 0.472 144 S N -1.223 114.460 115.700 -0.028 0.000 2.584 144 S HA -0.005 4.465 4.470 0.001 0.000 0.270 144 S C 0.813 175.404 174.600 -0.014 0.000 1.346 144 S CA -0.326 57.840 58.200 -0.055 0.000 1.018 144 S CB 1.056 64.216 63.200 -0.067 0.000 0.899 144 S HN 0.757 nan 8.310 nan 0.000 0.542 145 E N 0.596 120.669 120.200 -0.211 0.000 2.153 145 E HA -0.241 4.109 4.350 0.001 0.000 0.194 145 E C 1.854 178.404 176.600 -0.084 0.000 0.988 145 E CA 1.416 57.715 56.400 -0.168 0.000 0.811 145 E CB -0.149 29.350 29.700 -0.336 0.000 0.746 145 E HN 0.899 nan 8.360 nan 0.000 0.466 146 E N 0.209 120.353 120.200 -0.092 0.000 2.077 146 E HA -0.253 4.098 4.350 0.001 0.000 0.193 146 E C 2.107 178.666 176.600 -0.068 0.000 0.989 146 E CA 1.187 57.541 56.400 -0.077 0.000 0.800 146 E CB 0.046 29.706 29.700 -0.066 0.000 0.746 146 E HN 0.342 nan 8.360 nan 0.000 0.452 147 Q N -0.020 119.747 119.800 -0.054 0.000 2.096 147 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 147 Q C 2.194 178.157 176.000 -0.062 0.000 0.982 147 Q CA 1.576 57.348 55.803 -0.051 0.000 0.850 147 Q CB -0.187 28.519 28.738 -0.053 0.000 0.901 147 Q HN 0.363 nan 8.270 nan 0.000 0.422 148 A N 0.724 123.491 122.820 -0.089 0.000 1.902 148 A HA -0.235 4.085 4.320 0.001 0.000 0.217 148 A C 2.038 179.426 177.584 -0.328 0.000 1.181 148 A CA 1.244 53.120 52.037 -0.269 0.000 0.623 148 A CB -0.415 18.266 19.000 -0.531 0.000 0.818 148 A HN 0.271 nan 8.150 nan 0.000 0.443 149 Q N -0.042 119.620 119.800 -0.231 0.000 2.096 149 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 149 Q C 1.968 177.908 176.000 -0.100 0.000 0.982 149 Q CA 1.774 57.476 55.803 -0.168 0.000 0.850 149 Q CB -0.337 28.333 28.738 -0.114 0.000 0.901 149 Q HN 0.710 nan 8.270 nan 0.000 0.422 150 K N -0.330 120.025 120.400 -0.075 0.000 2.148 150 K HA -0.059 4.262 4.320 0.001 0.000 0.204 150 K C 2.130 178.699 176.600 -0.052 0.000 1.050 150 K CA 1.324 57.580 56.287 -0.052 0.000 0.942 150 K CB 0.046 32.522 32.500 -0.040 0.000 0.724 150 K HN 0.161 nan 8.250 nan 0.000 0.446 151 T N 1.790 116.328 114.554 -0.026 0.000 2.812 151 T HA -0.096 4.255 4.350 0.001 0.000 0.264 151 T C 1.655 176.336 174.700 -0.031 0.000 1.042 151 T CA 0.657 62.755 62.100 -0.004 0.000 1.140 151 T CB -0.156 68.784 68.868 0.120 0.000 0.870 151 T HN 0.068 nan 8.240 nan 0.000 0.445 152 L N 1.923 123.173 121.223 0.045 0.000 2.081 152 L HA -0.133 4.207 4.340 0.001 0.000 0.212 152 L C 1.681 178.529 176.870 -0.036 0.000 1.080 152 L CA 1.846 56.679 54.840 -0.011 0.000 0.754 152 L CB -0.805 41.218 42.059 -0.060 0.000 0.893 152 L HN 0.093 nan 8.230 nan 0.000 0.433 153 D N -0.840 119.531 120.400 -0.048 0.000 2.097 153 D HA -0.188 4.452 4.640 0.001 0.000 0.197 153 D C 2.190 178.454 176.300 -0.061 0.000 0.984 153 D CA 1.289 55.271 54.000 -0.031 0.000 0.826 153 D CB -0.140 40.641 40.800 -0.032 0.000 0.973 153 D HN 0.522 nan 8.370 nan 0.000 0.460 154 Q N 0.058 119.751 119.800 -0.178 0.000 2.226 154 Q HA -0.038 4.303 4.340 0.001 0.000 0.204 154 Q C 1.864 177.611 176.000 -0.422 0.000 0.975 154 Q CA 1.306 56.901 55.803 -0.345 0.000 0.866 154 Q CB -0.003 28.358 28.738 -0.628 0.000 0.915 154 Q HN 0.203 nan 8.270 nan 0.000 0.440 155 A N 0.140 122.778 122.820 -0.303 0.000 2.132 155 A HA 0.048 4.368 4.320 0.001 0.000 0.213 155 A C 1.888 179.748 177.584 0.460 0.000 1.154 155 A CA 0.072 52.160 52.037 0.084 0.000 0.753 155 A CB -0.179 18.862 19.000 0.068 0.000 0.826 155 A HN 0.230 nan 8.150 nan 0.000 0.469 156 L N -0.025 121.371 121.223 0.289 0.000 2.013 156 L HA -0.147 4.193 4.340 0.001 0.000 0.212 156 L C -0.514 176.491 176.870 0.225 0.000 1.073 156 L CA 1.715 56.729 54.840 0.291 0.000 0.753 156 L CB -1.504 40.661 42.059 0.176 0.000 0.890 156 L HN 0.252 nan 8.230 nan 0.000 0.432 157 P HA -0.140 nan 4.420 nan 0.000 0.223 157 P C 1.082 178.320 177.300 -0.104 0.000 1.151 157 P CA 1.367 64.446 63.100 -0.035 0.000 0.787 157 P CB -0.042 31.559 31.700 -0.166 0.000 0.788 158 F N -0.175 119.892 119.950 0.196 0.000 2.765 158 F HA 0.193 4.720 4.527 0.001 0.000 0.302 158 F C 2.241 178.154 175.800 0.189 0.000 1.111 158 F CA -0.387 57.745 58.000 0.221 0.000 1.359 158 F CB -0.469 38.813 39.000 0.469 0.000 1.097 158 F HN -0.149 nan 8.300 nan 0.000 0.577 159 R N 0.509 121.230 120.500 0.367 0.000 2.133 159 R HA -0.207 4.133 4.340 0.001 0.000 0.247 159 R C 0.886 177.174 176.300 -0.020 0.000 1.151 159 R CA 2.160 58.406 56.100 0.243 0.000 0.971 159 R CB -0.959 29.302 30.300 -0.065 0.000 0.866 159 R HN 0.177 nan 8.270 nan 0.000 0.447 160 D N 1.117 121.480 120.400 -0.062 0.000 2.351 160 D HA -0.077 4.564 4.640 0.001 0.000 0.216 160 D C 1.622 177.830 176.300 -0.154 0.000 0.968 160 D CA 1.365 55.302 54.000 -0.105 0.000 0.899 160 D CB 0.059 40.812 40.800 -0.078 0.000 0.907 160 D HN 0.546 nan 8.370 nan 0.000 0.514 161 A N -0.099 122.530 122.820 -0.318 0.000 2.169 161 A HA 0.066 4.387 4.320 0.001 0.000 0.212 161 A C 0.331 177.562 177.584 -0.589 0.000 1.153 161 A CA 0.237 51.952 52.037 -0.537 0.000 0.756 161 A CB -0.072 18.459 19.000 -0.782 0.000 0.813 161 A HN 0.022 nan 8.150 nan 0.000 0.471 162 F N -0.756 119.297 119.950 0.172 0.000 2.482 162 F HA 0.435 4.962 4.527 0.001 0.000 0.331 162 F C 1.080 176.964 175.800 0.140 0.000 1.115 162 F CA -1.266 56.871 58.000 0.228 0.000 0.955 162 F CB 1.175 40.440 39.000 0.442 0.000 1.136 162 F HN 0.111 nan 8.300 nan 0.000 0.452 163 I N -0.127 120.631 120.570 0.312 0.000 3.226 163 I HA 0.573 4.743 4.170 0.001 0.000 0.277 163 I C 0.623 176.899 176.117 0.264 0.000 1.243 163 I CA 0.390 61.812 61.300 0.203 0.000 1.459 163 I CB -0.047 38.048 38.000 0.158 0.000 1.093 163 I HN 0.468 nan 8.210 nan 0.000 0.453 164 A N 0.782 123.831 122.820 0.382 0.000 2.566 164 A HA 0.664 4.984 4.320 0.001 0.000 0.290 164 A C -0.828 176.906 177.584 0.250 0.000 1.071 164 A CA -0.206 52.039 52.037 0.346 0.000 0.658 164 A CB 1.128 20.275 19.000 0.244 0.000 1.285 164 A HN 0.248 nan 8.150 nan 0.000 0.427 165 V N -1.304 118.627 119.914 0.028 0.000 2.769 165 V HA 1.021 5.141 4.120 0.001 0.000 0.312 165 V C 0.344 176.377 176.094 -0.102 0.000 1.058 165 V CA 0.157 62.276 62.300 -0.302 0.000 0.952 165 V CB 1.257 32.687 31.823 -0.654 0.000 1.019 165 V HN 1.978 nan 8.190 nan 0.000 0.445 166 G N 1.290 109.993 108.800 -0.161 0.000 2.798 166 G HA2 0.720 4.680 3.960 0.001 0.000 0.286 166 G HA3 0.720 4.680 3.960 0.001 0.000 0.286 166 G C -1.994 172.924 174.900 0.030 0.000 1.389 166 G CA -0.898 44.217 45.100 0.026 0.000 0.894 166 G HN 0.944 nan 8.290 nan 0.000 0.488 167 L N 1.187 122.415 121.223 0.009 0.000 2.409 167 L HA 0.654 4.994 4.340 0.001 0.000 0.272 167 L C -1.248 175.461 176.870 -0.270 0.000 0.980 167 L CA -0.529 54.256 54.840 -0.091 0.000 0.826 167 L CB 1.936 43.958 42.059 -0.062 0.000 1.268 167 L HN 0.841 nan 8.230 nan 0.000 0.407 168 D N 2.252 122.431 120.400 -0.368 0.000 2.867 168 D HA 0.801 5.442 4.640 0.001 0.000 0.308 168 D C -0.334 175.834 176.300 -0.220 0.000 1.202 168 D CA -0.118 53.570 54.000 -0.520 0.000 1.035 168 D CB 1.310 41.674 40.800 -0.728 0.000 1.427 168 D HN 0.579 nan 8.370 nan 0.000 0.570 169 S N -1.927 113.682 115.700 -0.152 0.000 3.983 169 S HA -0.074 4.396 4.470 0.001 0.000 0.638 169 S C -0.858 173.773 174.600 0.053 0.000 1.663 169 S CA 0.052 58.282 58.200 0.050 0.000 1.838 169 S CB -1.662 61.704 63.200 0.277 0.000 0.328 169 S HN 0.906 nan 8.310 nan 0.000 1.784 170 S N 1.667 117.433 115.700 0.111 0.000 2.629 170 S HA 0.060 4.531 4.470 0.001 0.000 0.302 170 S C 1.193 175.944 174.600 0.250 0.000 1.244 170 S CA 0.772 59.063 58.200 0.152 0.000 1.098 170 S CB 0.749 64.066 63.200 0.194 0.000 0.858 170 S HN 0.574 nan 8.310 nan 0.000 0.502 171 E N 3.070 123.394 120.200 0.207 0.000 2.045 171 E HA -0.026 4.324 4.350 0.001 0.000 0.190 171 E C -0.015 176.798 176.600 0.356 0.000 0.968 171 E CA 0.370 56.928 56.400 0.263 0.000 0.813 171 E CB 0.248 30.072 29.700 0.207 0.000 0.780 171 E HN 0.551 nan 8.360 nan 0.000 0.455 172 V N 0.926 120.982 119.914 0.236 0.000 2.585 172 V HA 0.243 4.363 4.120 0.001 0.000 0.296 172 V C 1.149 177.314 176.094 0.118 0.000 1.035 172 V CA 0.871 63.287 62.300 0.193 0.000 1.084 172 V CB 0.496 32.346 31.823 0.045 0.000 0.953 172 V HN 0.670 nan 8.190 nan 0.000 0.483 173 G N 3.168 112.034 108.800 0.111 0.000 2.194 173 G HA2 -0.192 3.769 3.960 0.001 0.000 0.236 173 G HA3 -0.192 3.769 3.960 0.001 0.000 0.236 173 G C 0.108 174.786 174.900 -0.369 0.000 0.987 173 G CA 0.094 45.104 45.100 -0.150 0.000 0.635 173 G HN 0.861 nan 8.290 nan 0.000 0.520 174 H N 1.001 120.143 119.070 0.120 0.000 2.448 174 H HA 0.341 4.897 4.556 0.001 0.000 0.237 174 H C -2.666 172.590 175.328 -0.118 0.000 1.391 174 H CA -1.321 54.755 56.048 0.047 0.000 1.477 174 H CB 1.421 31.273 29.762 0.150 0.000 1.520 174 H HN 0.272 nan 8.280 nan 0.000 0.502 175 P HA 0.066 nan 4.420 nan 0.000 0.272 175 P C -1.829 175.276 177.300 -0.325 0.000 1.240 175 P CA -1.417 61.207 63.100 -0.793 0.000 0.791 175 P CB 0.740 32.060 31.700 -0.632 0.000 0.978 176 P HA -0.218 nan 4.420 nan 0.000 0.217 176 P C 1.516 178.748 177.300 -0.114 0.000 1.148 176 P CA 1.969 64.973 63.100 -0.160 0.000 0.828 176 P CB -0.462 31.136 31.700 -0.170 0.000 0.783 177 S N -0.331 115.285 115.700 -0.139 0.000 2.442 177 S HA -0.194 4.277 4.470 0.001 0.000 0.236 177 S C 1.926 176.438 174.600 -0.145 0.000 1.007 177 S CA 1.078 59.213 58.200 -0.109 0.000 0.965 177 S CB -0.991 62.153 63.200 -0.093 0.000 0.773 177 S HN 0.181 nan 8.310 nan 0.000 0.504 178 K N 0.364 120.641 120.400 -0.206 0.000 2.280 178 K HA -0.010 4.310 4.320 0.001 0.000 0.202 178 K C -0.118 176.054 176.600 -0.714 0.000 1.047 178 K CA 0.961 56.983 56.287 -0.440 0.000 0.942 178 K CB -0.120 32.080 32.500 -0.501 0.000 0.739 178 K HN 0.543 nan 8.250 nan 0.000 0.457 179 F N -0.029 119.855 119.950 -0.111 0.000 2.814 179 F HA 0.203 4.731 4.527 0.001 0.000 0.326 179 F C 1.543 177.334 175.800 -0.015 0.000 1.159 179 F CA -0.620 57.337 58.000 -0.072 0.000 1.234 179 F CB 0.438 39.415 39.000 -0.038 0.000 1.016 179 F HN 0.007 nan 8.300 nan 0.000 0.510 180 Q N 0.754 120.580 119.800 0.043 0.000 2.084 180 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 180 Q C 1.864 177.927 176.000 0.106 0.000 0.978 180 Q CA 2.004 57.842 55.803 0.058 0.000 0.844 180 Q CB 0.228 28.968 28.738 0.003 0.000 0.898 180 Q HN 0.317 nan 8.270 nan 0.000 0.426 181 R N -0.363 120.167 120.500 0.049 0.000 2.073 181 R HA -0.040 4.300 4.340 0.001 0.000 0.229 181 R C 2.273 178.597 176.300 0.039 0.000 1.120 181 R CA 1.089 57.208 56.100 0.033 0.000 0.967 181 R CB -0.783 29.510 30.300 -0.011 0.000 0.862 181 R HN 0.162 nan 8.270 nan 0.000 0.436 182 V N 0.012 119.943 119.914 0.029 0.000 2.427 182 V HA -0.188 3.933 4.120 0.001 0.000 0.248 182 V C 1.501 177.581 176.094 -0.023 0.000 1.051 182 V CA 1.630 63.890 62.300 -0.066 0.000 1.048 182 V CB -0.303 31.369 31.823 -0.253 0.000 0.666 182 V HN 0.188 nan 8.190 nan 0.000 0.456 183 F N 0.650 120.583 119.950 -0.028 0.000 2.206 183 F HA -0.059 4.468 4.527 0.001 0.000 0.298 183 F C 2.214 178.045 175.800 0.053 0.000 1.090 183 F CA 1.892 59.915 58.000 0.038 0.000 1.323 183 F CB -0.526 38.514 39.000 0.067 0.000 1.028 183 F HN 0.246 nan 8.300 nan 0.000 0.492 184 D N -0.282 120.243 120.400 0.207 0.000 2.092 184 D HA -0.204 4.436 4.640 0.001 0.000 0.193 184 D C 2.324 178.680 176.300 0.093 0.000 0.994 184 D CA 1.251 55.330 54.000 0.131 0.000 0.828 184 D CB -0.386 40.469 40.800 0.093 0.000 0.963 184 D HN 0.133 nan 8.370 nan 0.000 0.450 185 R N 0.437 120.972 120.500 0.059 0.000 2.081 185 R HA -0.070 4.271 4.340 0.001 0.000 0.235 185 R C 2.115 178.456 176.300 0.068 0.000 1.131 185 R CA 1.472 57.600 56.100 0.046 0.000 0.960 185 R CB -0.199 30.107 30.300 0.010 0.000 0.856 185 R HN 0.117 nan 8.270 nan 0.000 0.436 186 A N 1.049 123.876 122.820 0.012 0.000 1.883 186 A HA -0.180 4.140 4.320 0.001 0.000 0.217 186 A C 2.172 179.897 177.584 0.234 0.000 1.186 186 A CA 1.570 53.622 52.037 0.025 0.000 0.624 186 A CB -0.503 18.317 19.000 -0.299 0.000 0.822 186 A HN 0.367 nan 8.150 nan 0.000 0.444 187 R N -0.828 119.769 120.500 0.163 0.000 2.096 187 R HA -0.094 4.246 4.340 0.001 0.000 0.235 187 R C 2.592 178.988 176.300 0.159 0.000 1.127 187 R CA 1.352 57.561 56.100 0.182 0.000 0.968 187 R CB -0.364 30.032 30.300 0.159 0.000 0.861 187 R HN 0.552 nan 8.270 nan 0.000 0.440 188 S N 0.593 116.374 115.700 0.137 0.000 2.383 188 S HA -0.106 4.364 4.470 0.001 0.000 0.227 188 S C 1.495 176.168 174.600 0.123 0.000 1.026 188 S CA 1.081 59.346 58.200 0.110 0.000 0.981 188 S CB 0.049 63.302 63.200 0.087 0.000 0.818 188 S HN 0.216 nan 8.310 nan 0.000 0.472 189 E N -0.059 120.251 120.200 0.184 0.000 2.502 189 E HA 0.163 4.513 4.350 0.001 0.000 0.194 189 E C 1.346 178.024 176.600 0.131 0.000 1.062 189 E CA 0.674 57.194 56.400 0.199 0.000 0.867 189 E CB 0.101 29.986 29.700 0.307 0.000 0.888 189 E HN 0.650 nan 8.360 nan 0.000 0.510 190 G N 0.526 109.403 108.800 0.128 0.000 2.205 190 G HA2 -0.204 3.757 3.960 0.001 0.000 0.180 190 G HA3 -0.204 3.757 3.960 0.001 0.000 0.180 190 G C -0.036 174.836 174.900 -0.046 0.000 1.004 190 G CA -0.530 44.566 45.100 -0.007 0.000 0.670 190 G HN 0.127 nan 8.290 nan 0.000 0.496 191 F N 1.250 121.246 119.950 0.077 0.000 2.375 191 F HA 0.694 5.221 4.527 0.001 0.000 0.333 191 F C 1.304 177.149 175.800 0.076 0.000 1.104 191 F CA -0.729 57.320 58.000 0.082 0.000 1.149 191 F CB 0.795 39.826 39.000 0.053 0.000 1.190 191 F HN -0.039 nan 8.300 nan 0.000 0.533 192 L N 1.184 122.566 121.223 0.264 0.000 2.479 192 L HA 0.499 4.840 4.340 0.001 0.000 0.249 192 L C 0.362 177.368 176.870 0.227 0.000 1.178 192 L CA -0.535 54.431 54.840 0.210 0.000 0.811 192 L CB 1.000 43.160 42.059 0.168 0.000 1.187 192 L HN 0.725 nan 8.230 nan 0.000 0.480 193 T N -1.144 113.545 114.554 0.226 0.000 2.900 193 T HA 0.732 5.082 4.350 0.001 0.000 0.295 193 T C -0.629 174.243 174.700 0.286 0.000 1.044 193 T CA -0.710 61.566 62.100 0.293 0.000 0.995 193 T CB 1.866 71.007 68.868 0.455 0.000 1.072 193 T HN 0.541 nan 8.240 nan 0.000 0.473 194 V N -2.064 118.049 119.914 0.332 0.000 3.188 194 V HA 1.063 5.183 4.120 0.001 0.000 0.305 194 V C -0.871 175.377 176.094 0.257 0.000 1.232 194 V CA -1.104 61.351 62.300 0.257 0.000 1.043 194 V CB 1.163 33.137 31.823 0.252 0.000 1.068 194 V HN 1.767 nan 8.190 nan 0.000 0.439 195 A N 0.258 123.174 122.820 0.160 0.000 2.589 195 A HA 0.811 5.132 4.320 0.001 0.000 0.296 195 A C -1.326 176.345 177.584 0.145 0.000 1.062 195 A CA -0.659 51.456 52.037 0.129 0.000 0.686 195 A CB 1.135 20.144 19.000 0.016 0.000 1.282 195 A HN 1.214 nan 8.150 nan 0.000 0.404 196 H N 0.474 119.551 119.070 0.013 0.000 2.764 196 H HA 0.619 5.175 4.556 0.001 0.000 0.341 196 H C 0.422 175.828 175.328 0.130 0.000 1.072 196 H CA 1.250 57.378 56.048 0.132 0.000 1.444 196 H CB 1.164 31.018 29.762 0.155 0.000 1.458 196 H HN 1.171 nan 8.280 nan 0.000 0.572 197 A N 1.169 124.141 122.820 0.253 0.000 2.560 197 A HA 0.522 4.843 4.320 0.001 0.000 0.300 197 A C 0.630 178.311 177.584 0.162 0.000 1.062 197 A CA -0.221 51.940 52.037 0.206 0.000 0.767 197 A CB 0.409 19.502 19.000 0.155 0.000 1.288 197 A HN 1.161 nan 8.150 nan 0.000 0.396 198 G N 1.106 109.981 108.800 0.125 0.000 2.132 198 G HA2 -0.230 3.730 3.960 0.001 0.000 0.234 198 G HA3 -0.230 3.730 3.960 0.001 0.000 0.234 198 G C 0.606 175.507 174.900 0.002 0.000 0.989 198 G CA 1.118 46.248 45.100 0.051 0.000 0.676 198 G HN 1.102 nan 8.290 nan 0.000 0.522 199 E N -0.386 119.798 120.200 -0.026 0.000 2.022 199 E HA 0.089 4.440 4.350 0.001 0.000 0.190 199 E C 1.965 178.447 176.600 -0.198 0.000 0.973 199 E CA 0.919 57.198 56.400 -0.202 0.000 0.816 199 E CB 0.151 29.597 29.700 -0.424 0.000 0.781 199 E HN 0.567 nan 8.360 nan 0.000 0.456 200 E N -0.478 119.641 120.200 -0.134 0.000 2.465 200 E HA 0.166 4.516 4.350 0.001 0.000 0.209 200 E C 0.216 176.748 176.600 -0.112 0.000 0.951 200 E CA -0.074 56.252 56.400 -0.124 0.000 0.997 200 E CB 1.256 30.903 29.700 -0.089 0.000 1.025 200 E HN 0.150 nan 8.360 nan 0.000 0.500 201 G N 3.043 111.794 108.800 -0.082 0.000 2.476 201 G HA2 0.269 4.230 3.960 0.001 0.000 0.269 201 G HA3 0.269 4.230 3.960 0.001 0.000 0.269 201 G C -2.473 172.262 174.900 -0.274 0.000 1.195 201 G CA -1.016 43.950 45.100 -0.224 0.000 0.843 201 G HN -0.124 nan 8.290 nan 0.000 0.545 202 P HA 0.186 nan 4.420 nan 0.000 0.274 202 P C -2.127 175.115 177.300 -0.097 0.000 1.246 202 P CA -1.452 61.496 63.100 -0.254 0.000 0.795 202 P CB 1.134 32.658 31.700 -0.294 0.000 1.006 203 P HA -0.189 nan 4.420 nan 0.000 0.218 203 P C 1.150 178.625 177.300 0.291 0.000 1.146 203 P CA 1.638 64.813 63.100 0.125 0.000 0.820 203 P CB -0.093 31.709 31.700 0.169 0.000 0.778 204 E N -2.148 118.221 120.200 0.281 0.000 2.150 204 E HA -0.172 4.178 4.350 0.001 0.000 0.193 204 E C 1.680 178.553 176.600 0.455 0.000 0.985 204 E CA 0.931 57.566 56.400 0.392 0.000 0.814 204 E CB -0.803 29.031 29.700 0.222 0.000 0.752 204 E HN 0.333 nan 8.360 nan 0.000 0.466 205 Y N 0.175 120.559 120.300 0.141 0.000 2.293 205 Y HA -0.057 4.494 4.550 0.001 0.000 0.291 205 Y C 1.901 177.854 175.900 0.088 0.000 1.137 205 Y CA 0.272 58.432 58.100 0.100 0.000 1.202 205 Y CB -0.446 38.058 38.460 0.073 0.000 0.990 205 Y HN 0.088 nan 8.280 nan 0.000 0.537 206 I N -2.338 118.372 120.570 0.233 0.000 2.315 206 I HA -0.302 3.869 4.170 0.001 0.000 0.248 206 I C 2.021 178.146 176.117 0.014 0.000 1.117 206 I CA 1.130 62.468 61.300 0.063 0.000 1.404 206 I CB -0.538 37.430 38.000 -0.053 0.000 1.071 206 I HN 0.183 nan 8.210 nan 0.000 0.419 207 W N 1.606 122.957 121.300 0.085 0.000 2.358 207 W HA -0.163 4.497 4.660 0.001 0.000 0.303 207 W C 2.604 179.152 176.519 0.048 0.000 1.208 207 W CA 1.083 58.465 57.345 0.061 0.000 1.274 207 W CB -0.250 29.244 29.460 0.055 0.000 1.138 207 W HN 0.071 nan 8.180 nan 0.000 0.515 208 E N -0.136 120.234 120.200 0.283 0.000 2.077 208 E HA -0.213 4.138 4.350 0.001 0.000 0.193 208 E C 2.312 178.951 176.600 0.064 0.000 0.989 208 E CA 1.267 57.752 56.400 0.142 0.000 0.800 208 E CB -0.478 29.269 29.700 0.077 0.000 0.746 208 E HN 0.240 nan 8.360 nan 0.000 0.452 209 A N 1.131 123.980 122.820 0.048 0.000 1.908 209 A HA -0.173 4.147 4.320 0.001 0.000 0.218 209 A C 2.179 179.773 177.584 0.017 0.000 1.181 209 A CA 1.128 53.160 52.037 -0.008 0.000 0.627 209 A CB -0.585 18.422 19.000 0.010 0.000 0.818 209 A HN 0.126 nan 8.150 nan 0.000 0.445 210 L N -0.913 120.334 121.223 0.039 0.000 2.044 210 L HA -0.122 4.218 4.340 0.001 0.000 0.205 210 L C 1.866 178.785 176.870 0.082 0.000 1.075 210 L CA 1.454 56.321 54.840 0.044 0.000 0.747 210 L CB -0.460 41.599 42.059 -0.000 0.000 0.903 210 L HN 0.299 nan 8.230 nan 0.000 0.435 211 D N -0.707 119.763 120.400 0.118 0.000 2.277 211 D HA 0.035 4.675 4.640 0.001 0.000 0.209 211 D C 2.357 178.709 176.300 0.086 0.000 0.970 211 D CA 0.785 54.859 54.000 0.123 0.000 0.874 211 D CB 0.375 41.280 40.800 0.174 0.000 0.982 211 D HN 0.235 nan 8.370 nan 0.000 0.504 212 L N 0.050 121.311 121.223 0.063 0.000 2.200 212 L HA 0.128 4.468 4.340 0.001 0.000 0.200 212 L C 2.194 179.081 176.870 0.029 0.000 1.072 212 L CA 0.481 55.343 54.840 0.035 0.000 0.787 212 L CB -0.070 41.993 42.059 0.006 0.000 0.957 212 L HN -0.071 nan 8.230 nan 0.000 0.459 213 L N -0.527 120.686 121.223 -0.016 0.000 2.509 213 L HA 0.046 4.387 4.340 0.001 0.000 0.222 213 L C 0.413 177.359 176.870 0.126 0.000 1.123 213 L CA 0.119 54.946 54.840 -0.023 0.000 0.856 213 L CB -0.209 41.633 42.059 -0.362 0.000 0.985 213 L HN 0.236 nan 8.230 nan 0.000 0.456 214 K N 0.739 121.197 120.400 0.096 0.000 3.148 214 K HA -0.144 4.176 4.320 0.001 0.000 0.267 214 K C 0.052 176.732 176.600 0.133 0.000 0.996 214 K CA 0.346 56.701 56.287 0.114 0.000 0.737 214 K CB -1.976 30.597 32.500 0.122 0.000 1.308 214 K HN 0.328 nan 8.250 nan 0.000 0.470 215 V N -1.558 118.428 119.914 0.120 0.000 2.843 215 V HA 0.028 4.149 4.120 0.001 0.000 0.305 215 V C 1.590 177.751 176.094 0.112 0.000 1.065 215 V CA -0.145 62.239 62.300 0.139 0.000 1.116 215 V CB 1.190 33.082 31.823 0.115 0.000 0.968 215 V HN 0.182 nan 8.190 nan 0.000 0.487 216 E N 3.011 123.285 120.200 0.122 0.000 2.216 216 E HA 0.037 4.387 4.350 0.001 0.000 0.192 216 E C 0.745 177.392 176.600 0.078 0.000 0.988 216 E CA 0.967 57.425 56.400 0.095 0.000 0.834 216 E CB 0.036 29.798 29.700 0.102 0.000 0.772 216 E HN 0.938 nan 8.360 nan 0.000 0.479 217 R N -0.731 119.822 120.500 0.089 0.000 2.752 217 R HA 0.513 4.854 4.340 0.001 0.000 0.271 217 R C -0.898 175.446 176.300 0.074 0.000 1.026 217 R CA -0.762 55.380 56.100 0.071 0.000 0.901 217 R CB 0.930 31.271 30.300 0.068 0.000 1.243 217 R HN -0.236 nan 8.270 nan 0.000 0.463 218 I N 1.525 122.129 120.570 0.057 0.000 2.441 218 I HA 0.316 4.486 4.170 0.001 0.000 0.295 218 I C -0.744 175.409 176.117 0.061 0.000 0.994 218 I CA -0.614 60.720 61.300 0.056 0.000 1.144 218 I CB 1.796 39.818 38.000 0.037 0.000 1.314 218 I HN 0.643 nan 8.210 nan 0.000 0.445 219 D N 6.699 127.123 120.400 0.040 0.000 2.280 219 D HA 0.327 4.967 4.640 0.001 0.000 0.236 219 D C 0.672 177.025 176.300 0.087 0.000 1.082 219 D CA -0.017 53.968 54.000 -0.025 0.000 0.834 219 D CB 1.280 41.826 40.800 -0.423 0.000 1.100 219 D HN 0.527 nan 8.370 nan 0.000 0.486 220 H N 2.338 121.486 119.070 0.130 0.000 1.478 220 H HA -0.296 4.260 4.556 0.001 0.000 0.090 220 H C 1.316 176.681 175.328 0.062 0.000 0.622 220 H CA 1.540 57.630 56.048 0.070 0.000 1.898 220 H CB -1.266 28.536 29.762 0.067 0.000 2.253 220 H HN 0.717 nan 8.280 nan 0.000 0.961 221 G N -0.103 108.824 108.800 0.212 0.000 2.179 221 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 221 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 221 G C 1.247 176.206 174.900 0.099 0.000 0.977 221 G CA 2.251 47.420 45.100 0.116 0.000 0.641 221 G HN 1.304 nan 8.290 nan 0.000 0.533 222 V N -1.621 118.359 119.914 0.110 0.000 2.453 222 V HA -0.091 4.029 4.120 0.001 0.000 0.252 222 V C 2.256 178.395 176.094 0.074 0.000 1.068 222 V CA 2.467 64.822 62.300 0.091 0.000 1.070 222 V CB -0.625 31.251 31.823 0.089 0.000 0.664 222 V HN 0.500 nan 8.190 nan 0.000 0.461 223 R N 0.700 121.216 120.500 0.027 0.000 2.328 223 R HA 0.345 4.685 4.340 0.001 0.000 0.206 223 R C 2.072 178.414 176.300 0.070 0.000 0.990 223 R CA 0.638 56.753 56.100 0.024 0.000 1.085 223 R CB -0.344 29.933 30.300 -0.039 0.000 0.998 223 R HN 0.660 nan 8.270 nan 0.000 0.484 224 A N 0.169 123.044 122.820 0.091 0.000 2.119 224 A HA -0.095 4.225 4.320 0.001 0.000 0.216 224 A C 1.675 179.336 177.584 0.129 0.000 1.152 224 A CA 0.451 52.530 52.037 0.070 0.000 0.708 224 A CB -0.387 18.630 19.000 0.028 0.000 0.805 224 A HN 0.360 nan 8.150 nan 0.000 0.460 225 F N 0.964 120.920 119.950 0.011 0.000 2.234 225 F HA -0.165 4.363 4.527 0.001 0.000 0.299 225 F C 2.239 178.054 175.800 0.024 0.000 1.087 225 F CA 1.787 59.800 58.000 0.021 0.000 1.340 225 F CB 0.060 39.081 39.000 0.036 0.000 1.031 225 F HN 0.378 nan 8.300 nan 0.000 0.500 226 E N -0.713 119.559 120.200 0.120 0.000 2.058 226 E HA -0.248 4.103 4.350 0.001 0.000 0.194 226 E C 0.547 177.149 176.600 0.003 0.000 0.997 226 E CA 1.078 57.505 56.400 0.045 0.000 0.801 226 E CB -0.323 29.412 29.700 0.058 0.000 0.746 226 E HN 0.198 nan 8.360 nan 0.000 0.450 227 D N 0.367 120.790 120.400 0.038 0.000 2.347 227 D HA -0.006 4.634 4.640 0.001 0.000 0.235 227 D C 0.625 176.951 176.300 0.045 0.000 1.149 227 D CA -0.022 54.026 54.000 0.081 0.000 0.850 227 D CB 0.987 41.907 40.800 0.201 0.000 1.061 227 D HN -0.111 nan 8.370 nan 0.000 0.487 228 E N 3.505 123.719 120.200 0.025 0.000 2.028 228 E HA -0.170 4.180 4.350 0.001 0.000 0.191 228 E C 1.751 178.382 176.600 0.052 0.000 0.988 228 E CA 0.693 57.090 56.400 -0.004 0.000 0.799 228 E CB -0.087 29.603 29.700 -0.017 0.000 0.755 228 E HN 0.585 nan 8.360 nan 0.000 0.447 229 R N 0.570 121.145 120.500 0.125 0.000 2.096 229 R HA -0.155 4.186 4.340 0.001 0.000 0.240 229 R C 1.457 177.901 176.300 0.241 0.000 1.139 229 R CA 0.710 56.930 56.100 0.200 0.000 0.952 229 R CB -0.515 29.939 30.300 0.257 0.000 0.854 229 R HN 0.062 nan 8.270 nan 0.000 0.436 233 R N 1.252 121.750 120.500 -0.002 0.000 2.070 233 R HA -0.057 4.284 4.340 0.001 0.000 0.233 233 R C 1.702 177.976 176.300 -0.044 0.000 1.137 233 R CA 1.656 57.746 56.100 -0.017 0.000 0.945 233 R CB -0.257 30.013 30.300 -0.051 0.000 0.845 233 R HN -0.025 nan 8.270 nan 0.000 0.430 234 L N 1.156 122.329 121.223 -0.083 0.000 2.034 234 L HA -0.254 4.086 4.340 0.001 0.000 0.217 234 L C 2.291 179.150 176.870 -0.018 0.000 1.077 234 L CA 1.810 56.614 54.840 -0.059 0.000 0.769 234 L CB -0.689 41.334 42.059 -0.061 0.000 0.890 234 L HN 0.311 nan 8.230 nan 0.000 0.435 235 I N -1.243 119.323 120.570 -0.008 0.000 2.233 235 I HA -0.224 3.946 4.170 0.001 0.000 0.243 235 I C 2.042 178.165 176.117 0.009 0.000 1.093 235 I CA 0.892 62.196 61.300 0.007 0.000 1.380 235 I CB -0.459 37.548 38.000 0.012 0.000 1.067 235 I HN 0.197 nan 8.210 nan 0.000 0.413 236 D N 1.145 121.551 120.400 0.010 0.000 2.133 236 D HA -0.195 4.445 4.640 0.001 0.000 0.195 236 D C 1.885 178.195 176.300 0.015 0.000 0.997 236 D CA 1.413 55.422 54.000 0.016 0.000 0.840 236 D CB -0.172 40.641 40.800 0.022 0.000 0.947 236 D HN 0.479 nan 8.370 nan 0.000 0.452 237 E N -0.183 120.023 120.200 0.011 0.000 2.472 237 E HA 0.022 4.372 4.350 0.001 0.000 0.196 237 E C 0.026 176.634 176.600 0.012 0.000 1.033 237 E CA -0.085 56.323 56.400 0.013 0.000 0.886 237 E CB 0.392 30.098 29.700 0.011 0.000 0.944 237 E HN 0.034 nan 8.360 nan 0.000 0.492 238 Q N 0.068 119.874 119.800 0.010 0.000 2.468 238 Q HA -0.202 4.138 4.340 0.001 0.000 0.289 238 Q C -0.532 175.475 176.000 0.013 0.000 1.299 238 Q CA 0.783 56.593 55.803 0.012 0.000 0.838 238 Q CB -2.069 26.678 28.738 0.015 0.000 1.195 238 Q HN 0.438 nan 8.270 nan 0.000 0.456 239 I N 1.965 122.539 120.570 0.007 0.000 2.452 239 I HA 0.075 4.245 4.170 0.001 0.000 0.287 239 I C -1.692 174.434 176.117 0.014 0.000 1.079 239 I CA -1.587 59.718 61.300 0.009 0.000 1.387 239 I CB 0.591 38.588 38.000 -0.006 0.000 1.404 239 I HN -0.090 nan 8.210 nan 0.000 0.522 240 P HA 0.173 nan 4.420 nan 0.000 0.271 240 P C -0.990 176.330 177.300 0.032 0.000 1.216 240 P CA -0.300 62.816 63.100 0.027 0.000 0.776 240 P CB 0.592 32.311 31.700 0.031 0.000 0.881 241 L N 2.990 124.232 121.223 0.033 0.000 2.296 241 L HA 0.378 4.719 4.340 0.001 0.000 0.286 241 L C 0.570 177.463 176.870 0.038 0.000 1.023 241 L CA 0.042 54.907 54.840 0.041 0.000 0.812 241 L CB 1.088 43.175 42.059 0.046 0.000 1.223 241 L HN 0.347 nan 8.230 nan 0.000 0.421 242 T N 1.150 115.738 114.554 0.056 0.000 2.875 242 T HA 0.565 4.916 4.350 0.001 0.000 0.307 242 T C 0.008 174.692 174.700 -0.027 0.000 1.013 242 T CA -0.622 61.511 62.100 0.055 0.000 0.970 242 T CB 0.022 68.981 68.868 0.152 0.000 0.986 242 T HN 0.163 nan 8.240 nan 0.000 0.536 243 V N 2.966 122.844 119.914 -0.061 0.000 2.644 243 V HA 0.416 4.536 4.120 0.001 0.000 0.295 243 V C 0.274 176.264 176.094 -0.174 0.000 1.053 243 V CA -0.838 61.419 62.300 -0.073 0.000 0.987 243 V CB 1.360 33.186 31.823 0.005 0.000 1.006 243 V HN 1.054 nan 8.190 nan 0.000 0.472 244 C N 5.278 124.489 119.300 -0.148 0.000 2.978 244 C HA 0.331 4.791 4.460 0.001 0.000 0.274 244 C C -1.390 173.564 174.990 -0.060 0.000 1.087 244 C CA -0.815 58.101 59.018 -0.169 0.000 1.453 244 C CB 0.513 28.067 27.740 -0.310 0.000 1.838 244 C HN 0.682 nan 8.230 nan 0.000 0.470 245 P HA -0.124 nan 4.420 nan 0.000 0.214 245 P C 1.648 178.898 177.300 -0.083 0.000 1.163 245 P CA 1.439 64.390 63.100 -0.249 0.000 0.883 245 P CB 0.188 31.656 31.700 -0.385 0.000 0.788 246 L N -1.109 120.075 121.223 -0.065 0.000 2.141 246 L HA -0.135 4.205 4.340 0.001 0.000 0.209 246 L C 2.632 179.366 176.870 -0.226 0.000 1.094 246 L CA 1.467 56.280 54.840 -0.045 0.000 0.763 246 L CB -0.987 41.111 42.059 0.064 0.000 0.908 246 L HN 0.098 nan 8.230 nan 0.000 0.437 247 S N 0.560 116.062 115.700 -0.330 0.000 2.343 247 S HA -0.178 4.293 4.470 0.001 0.000 0.219 247 S C 1.848 176.135 174.600 -0.520 0.000 1.033 247 S CA 1.596 59.277 58.200 -0.864 0.000 1.014 247 S CB -0.187 62.767 63.200 -0.409 0.000 0.915 247 S HN 0.439 nan 8.310 nan 0.000 0.435 248 N N 0.812 119.429 118.700 -0.139 0.000 2.192 248 N HA -0.080 4.660 4.740 0.001 0.000 0.188 248 N C 1.776 177.293 175.510 0.010 0.000 1.013 248 N CA 1.722 54.775 53.050 0.006 0.000 0.863 248 N CB -1.199 37.504 38.487 0.361 0.000 0.990 248 N HN 0.452 nan 8.380 nan 0.000 0.430 249 T N 1.180 115.743 114.554 0.014 0.000 2.732 249 T HA -0.006 4.345 4.350 0.001 0.000 0.261 249 T C 1.676 176.340 174.700 -0.061 0.000 1.040 249 T CA 0.844 62.955 62.100 0.019 0.000 1.145 249 T CB 0.092 68.977 68.868 0.029 0.000 0.866 249 T HN 0.052 nan 8.240 nan 0.000 0.427 250 K N 1.300 121.591 120.400 -0.181 0.000 2.280 250 K HA 0.131 4.452 4.320 0.001 0.000 0.202 250 K C 1.615 178.169 176.600 -0.076 0.000 1.047 250 K CA 0.696 56.915 56.287 -0.114 0.000 0.942 250 K CB -0.320 32.068 32.500 -0.187 0.000 0.739 250 K HN 0.384 nan 8.250 nan 0.000 0.457 251 L N -0.695 120.389 121.223 -0.231 0.000 2.728 251 L HA 0.083 4.423 4.340 0.001 0.000 0.238 251 L C 0.076 176.885 176.870 -0.101 0.000 1.143 251 L CA -0.249 54.490 54.840 -0.168 0.000 0.937 251 L CB -0.071 41.800 42.059 -0.315 0.000 1.225 251 L HN 0.062 nan 8.230 nan 0.000 0.507 252 C N -0.922 118.333 119.300 -0.075 0.000 4.456 252 C HA -0.160 4.300 4.460 0.001 0.000 0.288 252 C C 2.158 177.070 174.990 -0.130 0.000 1.374 252 C CA 0.204 59.188 59.018 -0.057 0.000 1.956 252 C CB -2.913 24.813 27.740 -0.024 0.000 1.255 252 C HN 0.402 nan 8.230 nan 0.000 0.788 253 V N -1.667 118.123 119.914 -0.206 0.000 2.548 253 V HA -0.010 4.110 4.120 0.001 0.000 0.249 253 V C 0.832 176.546 176.094 -0.633 0.000 1.055 253 V CA 1.925 63.977 62.300 -0.413 0.000 1.065 253 V CB -0.171 31.371 31.823 -0.468 0.000 0.681 253 V HN 0.558 nan 8.190 nan 0.000 0.462 254 F N -0.739 119.147 119.950 -0.107 0.000 2.532 254 F HA 0.433 4.961 4.527 0.001 0.000 0.321 254 F C 0.998 176.764 175.800 -0.057 0.000 1.089 254 F CA -1.108 56.836 58.000 -0.093 0.000 0.926 254 F CB 1.193 40.129 39.000 -0.106 0.000 1.168 254 F HN -0.162 nan 8.300 nan 0.000 0.459 255 D N 0.163 120.649 120.400 0.144 0.000 2.269 255 D HA -0.080 4.561 4.640 0.001 0.000 0.208 255 D C 0.191 176.533 176.300 0.070 0.000 0.963 255 D CA 1.485 55.529 54.000 0.074 0.000 0.864 255 D CB 0.446 41.276 40.800 0.050 0.000 0.936 255 D HN 0.528 nan 8.370 nan 0.000 0.505 259 Q N 1.353 121.074 119.800 -0.132 0.000 2.392 259 Q HA 0.288 4.628 4.340 0.001 0.000 0.203 259 Q C 0.055 175.727 176.000 -0.547 0.000 0.917 259 Q CA 0.171 55.873 55.803 -0.170 0.000 0.939 259 Q CB -0.265 28.482 28.738 0.014 0.000 1.063 259 Q HN 0.718 nan 8.270 nan 0.000 0.516 260 H N 1.426 120.008 119.070 -0.813 0.000 2.848 260 H HA 0.018 4.574 4.556 0.001 0.000 0.341 260 H C 0.586 175.440 175.328 -0.790 0.000 1.060 260 H CA 1.121 56.392 56.048 -1.296 0.000 1.444 260 H CB 0.912 30.182 29.762 -0.819 0.000 1.446 260 H HN 0.058 nan 8.280 nan 0.000 0.583 261 T N 1.982 116.091 114.554 -0.741 0.000 3.186 261 T HA 0.068 4.419 4.350 0.001 0.000 0.257 261 T C 2.001 176.548 174.700 -0.255 0.000 1.029 261 T CA -0.180 61.602 62.100 -0.530 0.000 0.916 261 T CB -0.288 68.020 68.868 -0.933 0.000 1.041 261 T HN 0.606 nan 8.240 nan 0.000 0.562 262 I N 0.767 121.372 120.570 0.058 0.000 2.226 262 I HA -0.084 4.087 4.170 0.001 0.000 0.245 262 I C 1.939 178.015 176.117 -0.069 0.000 1.100 262 I CA 1.364 62.664 61.300 0.000 0.000 1.374 262 I CB -0.001 37.928 38.000 -0.117 0.000 1.057 262 I HN 0.277 nan 8.210 nan 0.000 0.413 263 L N 0.112 121.278 121.223 -0.094 0.000 2.072 263 L HA -0.093 4.248 4.340 0.001 0.000 0.205 263 L C 1.076 177.926 176.870 -0.033 0.000 1.079 263 L CA 0.466 55.266 54.840 -0.067 0.000 0.752 263 L CB -1.038 40.977 42.059 -0.073 0.000 0.906 263 L HN 0.249 nan 8.230 nan 0.000 0.436 267 E N 0.975 121.199 120.200 0.040 0.000 2.265 267 E HA -0.053 4.297 4.350 0.001 0.000 0.196 267 E C 1.518 178.148 176.600 0.051 0.000 0.996 267 E CA 0.972 57.397 56.400 0.042 0.000 0.832 267 E CB -0.121 29.602 29.700 0.039 0.000 0.756 267 E HN 0.498 nan 8.360 nan 0.000 0.491 268 R N -0.569 119.974 120.500 0.070 0.000 2.310 268 R HA 0.113 4.454 4.340 0.001 0.000 0.202 268 R C 0.986 177.314 176.300 0.048 0.000 0.933 268 R CA 0.541 56.679 56.100 0.063 0.000 1.054 268 R CB 0.383 30.735 30.300 0.086 0.000 0.985 268 R HN 0.196 nan 8.270 nan 0.000 0.489 269 G N 0.780 109.607 108.800 0.045 0.000 2.141 269 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 269 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 269 G C 0.216 175.137 174.900 0.035 0.000 0.982 269 G CA -0.087 45.034 45.100 0.035 0.000 0.662 269 G HN 0.129 nan 8.290 nan 0.000 0.527 270 V N 0.730 120.671 119.914 0.045 0.000 2.655 270 V HA 0.208 4.329 4.120 0.001 0.000 0.300 270 V C 1.419 177.532 176.094 0.032 0.000 1.044 270 V CA 0.538 62.864 62.300 0.042 0.000 1.095 270 V CB 1.562 33.423 31.823 0.064 0.000 0.952 270 V HN 0.319 nan 8.190 nan 0.000 0.485 271 K N 4.063 124.479 120.400 0.026 0.000 2.715 271 K HA 0.197 4.517 4.320 0.001 0.000 0.248 271 K C -0.139 176.473 176.600 0.021 0.000 1.276 271 K CA -0.318 55.982 56.287 0.022 0.000 1.209 271 K CB -0.191 32.321 32.500 0.020 0.000 1.509 271 K HN 0.695 nan 8.250 nan 0.000 0.261 272 V N -0.431 119.494 119.914 0.018 0.000 2.775 272 V HA 0.370 4.490 4.120 0.001 0.000 0.299 272 V C 0.220 176.308 176.094 -0.009 0.000 1.062 272 V CA -0.483 61.821 62.300 0.006 0.000 1.063 272 V CB 1.157 32.979 31.823 -0.001 0.000 0.994 272 V HN 0.492 nan 8.190 nan 0.000 0.483 273 T N 0.811 115.354 114.554 -0.019 0.000 2.887 273 T HA 0.755 5.105 4.350 0.001 0.000 0.292 273 T C -0.689 173.959 174.700 -0.086 0.000 1.087 273 T CA -0.781 61.304 62.100 -0.025 0.000 1.009 273 T CB 1.729 70.609 68.868 0.020 0.000 1.203 273 T HN 0.784 nan 8.240 nan 0.000 0.518 274 V N 2.447 122.296 119.914 -0.109 0.000 2.435 274 V HA 0.643 4.763 4.120 0.001 0.000 0.290 274 V C -0.762 175.318 176.094 -0.023 0.000 1.030 274 V CA -0.741 61.437 62.300 -0.202 0.000 0.881 274 V CB 0.955 32.379 31.823 -0.665 0.000 0.983 274 V HN 1.023 nan 8.190 nan 0.000 0.445 275 N N 1.241 119.909 118.700 -0.052 0.000 2.396 275 N HA 0.373 5.113 4.740 0.001 0.000 0.275 275 N C 0.566 176.069 175.510 -0.011 0.000 1.218 275 N CA -0.345 52.709 53.050 0.005 0.000 0.812 275 N CB 1.880 40.365 38.487 -0.003 0.000 1.592 275 N HN 0.539 nan 8.380 nan 0.000 0.480 276 S N -0.288 115.443 115.700 0.051 0.000 2.425 276 S HA -0.017 4.453 4.470 0.001 0.000 0.225 276 S C 0.812 175.454 174.600 0.070 0.000 1.024 276 S CA 1.213 59.444 58.200 0.052 0.000 0.951 276 S CB -0.199 63.015 63.200 0.023 0.000 0.796 276 S HN 0.762 nan 8.310 nan 0.000 0.498 277 D N 1.889 122.333 120.400 0.073 0.000 4.712 277 D HA -0.209 4.432 4.640 0.001 0.000 0.152 277 D C -1.192 175.238 176.300 0.216 0.000 0.671 277 D CA 2.137 56.269 54.000 0.219 0.000 1.339 277 D CB -1.753 39.151 40.800 0.173 0.000 0.833 277 D HN 0.454 nan 8.370 nan 0.000 0.540 278 D N 1.265 121.676 120.400 0.018 0.000 2.483 278 D HA 0.316 4.957 4.640 0.001 0.000 0.281 278 D C -1.870 174.141 176.300 -0.483 0.000 1.174 278 D CA -1.116 52.705 54.000 -0.298 0.000 0.938 278 D CB 1.343 41.704 40.800 -0.730 0.000 1.002 278 D HN 0.192 nan 8.370 nan 0.000 0.501 279 P HA -0.149 nan 4.420 nan 0.000 0.216 279 P C 1.375 178.469 177.300 -0.342 0.000 1.150 279 P CA 0.963 63.772 63.100 -0.485 0.000 0.837 279 P CB 0.412 31.437 31.700 -1.125 0.000 0.786 280 A N -2.414 120.300 122.820 -0.177 0.000 2.119 280 A HA -0.140 4.181 4.320 0.001 0.000 0.217 280 A C 1.571 179.080 177.584 -0.125 0.000 1.153 280 A CA 1.202 53.221 52.037 -0.030 0.000 0.692 280 A CB -1.439 17.572 19.000 0.019 0.000 0.799 280 A HN 0.186 nan 8.150 nan 0.000 0.458 281 Y N -2.598 117.517 120.300 -0.308 0.000 2.503 281 Y HA 0.166 4.716 4.550 0.001 0.000 0.277 281 Y C 1.091 176.938 175.900 -0.088 0.000 1.102 281 Y CA 0.496 58.305 58.100 -0.486 0.000 1.261 281 Y CB 0.225 38.284 38.460 -0.669 0.000 1.096 281 Y HN 0.311 nan 8.280 nan 0.000 0.546 282 F N -0.959 119.068 119.950 0.128 0.000 2.653 282 F HA 0.445 4.972 4.527 0.001 0.000 0.304 282 F C 1.613 177.480 175.800 0.111 0.000 1.092 282 F CA -0.388 57.672 58.000 0.102 0.000 1.279 282 F CB -0.112 38.877 39.000 -0.017 0.000 1.044 282 F HN 0.020 nan 8.300 nan 0.000 0.564 283 G N 0.488 109.443 108.800 0.259 0.000 2.147 283 G HA2 0.037 3.998 3.960 0.001 0.000 0.244 283 G HA3 0.037 3.998 3.960 0.001 0.000 0.244 283 G C 0.401 175.421 174.900 0.200 0.000 1.005 283 G CA 0.009 45.239 45.100 0.217 0.000 0.713 283 G HN 0.897 nan 8.290 nan 0.000 0.515 284 G N -1.568 107.332 108.800 0.168 0.000 2.755 284 G HA2 0.630 4.591 3.960 0.001 0.000 0.297 284 G HA3 0.630 4.591 3.960 0.001 0.000 0.297 284 G C -0.777 174.183 174.900 0.100 0.000 1.441 284 G CA -0.679 44.541 45.100 0.200 0.000 0.964 284 G HN 0.292 nan 8.290 nan 0.000 0.540 285 Y N 0.535 120.929 120.300 0.156 0.000 2.436 285 Y HA 0.419 4.970 4.550 0.001 0.000 0.336 285 Y C 1.883 177.874 175.900 0.152 0.000 1.318 285 Y CA -0.065 58.128 58.100 0.155 0.000 1.493 285 Y CB 1.192 39.732 38.460 0.134 0.000 1.547 285 Y HN 0.347 nan 8.280 nan 0.000 0.549 286 V N 0.223 120.322 119.914 0.309 0.000 2.324 286 V HA -0.315 3.805 4.120 0.001 0.000 0.250 286 V C 1.736 177.989 176.094 0.265 0.000 1.060 286 V CA 2.991 65.441 62.300 0.250 0.000 1.042 286 V CB -0.721 31.239 31.823 0.228 0.000 0.650 286 V HN 1.037 nan 8.190 nan 0.000 0.450 287 T N -0.242 114.398 114.554 0.143 0.000 2.720 287 T HA -0.203 4.148 4.350 0.001 0.000 0.268 287 T C 1.679 176.468 174.700 0.148 0.000 1.037 287 T CA 1.889 63.994 62.100 0.008 0.000 1.144 287 T CB -0.288 68.442 68.868 -0.229 0.000 0.864 287 T HN 0.577 nan 8.240 nan 0.000 0.444 288 E N 1.119 121.463 120.200 0.241 0.000 2.153 288 E HA -0.037 4.314 4.350 0.001 0.000 0.194 288 E C 2.265 179.026 176.600 0.269 0.000 0.988 288 E CA 0.713 57.300 56.400 0.312 0.000 0.811 288 E CB -0.241 29.635 29.700 0.294 0.000 0.746 288 E HN 0.472 nan 8.360 nan 0.000 0.466 289 N N -0.485 118.345 118.700 0.217 0.000 2.142 289 N HA -0.113 4.627 4.740 0.001 0.000 0.186 289 N C 1.647 177.204 175.510 0.077 0.000 1.023 289 N CA 0.854 53.969 53.050 0.108 0.000 0.852 289 N CB -0.245 38.269 38.487 0.046 0.000 0.998 289 N HN 0.145 nan 8.380 nan 0.000 0.424 290 F N 1.266 121.239 119.950 0.038 0.000 2.095 290 F HA -0.203 4.324 4.527 0.001 0.000 0.298 290 F C 2.686 178.541 175.800 0.092 0.000 1.104 290 F CA 1.386 59.408 58.000 0.038 0.000 1.232 290 F CB -0.457 38.557 39.000 0.024 0.000 0.987 290 F HN 0.264 nan 8.300 nan 0.000 0.475 291 H N -0.436 118.776 119.070 0.237 0.000 2.423 291 H HA -0.096 4.460 4.556 0.001 0.000 0.297 291 H C 2.212 177.617 175.328 0.127 0.000 1.075 291 H CA 0.980 57.149 56.048 0.202 0.000 1.342 291 H CB 0.062 29.998 29.762 0.290 0.000 1.395 291 H HN 0.281 nan 8.280 nan 0.000 0.530 292 A N 1.073 123.960 122.820 0.111 0.000 1.972 292 A HA -0.115 4.205 4.320 0.001 0.000 0.219 292 A C 2.638 180.174 177.584 -0.080 0.000 1.169 292 A CA 1.010 53.044 52.037 -0.004 0.000 0.635 292 A CB -0.667 18.340 19.000 0.011 0.000 0.810 292 A HN 0.399 nan 8.150 nan 0.000 0.446 293 L N -1.006 120.165 121.223 -0.085 0.000 2.109 293 L HA -0.176 4.165 4.340 0.001 0.000 0.207 293 L C 2.889 179.708 176.870 -0.085 0.000 1.086 293 L CA 1.446 56.211 54.840 -0.125 0.000 0.760 293 L CB -0.552 41.400 42.059 -0.178 0.000 0.910 293 L HN 0.512 nan 8.230 nan 0.000 0.437 294 Q N 0.422 120.190 119.800 -0.052 0.000 2.079 294 Q HA -0.217 4.123 4.340 0.001 0.000 0.200 294 Q C 2.043 177.977 176.000 -0.111 0.000 0.974 294 Q CA 1.637 57.409 55.803 -0.052 0.000 0.840 294 Q CB 0.031 28.769 28.738 -0.000 0.000 0.898 294 Q HN 0.589 nan 8.270 nan 0.000 0.430 295 Q N -0.850 118.839 119.800 -0.186 0.000 2.187 295 Q HA 0.007 4.348 4.340 0.001 0.000 0.199 295 Q C 1.719 177.659 176.000 -0.099 0.000 0.957 295 Q CA 1.243 56.945 55.803 -0.169 0.000 0.857 295 Q CB 0.357 28.956 28.738 -0.231 0.000 0.929 295 Q HN 0.221 nan 8.270 nan 0.000 0.453 296 S N -0.377 115.268 115.700 -0.093 0.000 2.524 296 S HA 0.228 4.699 4.470 0.001 0.000 0.222 296 S C 1.397 175.952 174.600 -0.075 0.000 1.040 296 S CA -0.082 58.074 58.200 -0.073 0.000 0.915 296 S CB 0.679 63.838 63.200 -0.069 0.000 0.831 296 S HN 0.177 nan 8.310 nan 0.000 0.492 297 L N 0.976 122.148 121.223 -0.084 0.000 2.966 297 L HA 0.347 4.688 4.340 0.001 0.000 0.262 297 L C 1.019 177.851 176.870 -0.064 0.000 1.165 297 L CA -0.032 54.759 54.840 -0.081 0.000 0.978 297 L CB 0.253 42.249 42.059 -0.106 0.000 1.337 297 L HN 0.410 nan 8.230 nan 0.000 0.563 301 E N 0.278 120.435 120.200 -0.072 0.000 2.118 301 E HA -0.181 4.170 4.350 0.001 0.000 0.195 301 E C 1.714 178.425 176.600 0.185 0.000 0.992 301 E CA 1.375 57.717 56.400 -0.097 0.000 0.804 301 E CB 0.041 29.452 29.700 -0.480 0.000 0.741 301 E HN 0.741 nan 8.360 nan 0.000 0.458 302 E N 1.087 121.343 120.200 0.093 0.000 2.072 302 E HA -0.218 4.132 4.350 0.001 0.000 0.191 302 E C 2.034 178.709 176.600 0.126 0.000 0.985 302 E CA 0.935 57.401 56.400 0.110 0.000 0.801 302 E CB 0.120 29.854 29.700 0.057 0.000 0.750 302 E HN 0.318 nan 8.360 nan 0.000 0.452 303 Q N 0.002 119.867 119.800 0.107 0.000 2.084 303 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 303 Q C 2.195 178.294 176.000 0.164 0.000 0.978 303 Q CA 1.328 57.190 55.803 0.099 0.000 0.844 303 Q CB -0.165 28.607 28.738 0.056 0.000 0.898 303 Q HN 0.283 nan 8.270 nan 0.000 0.426 304 A N 1.493 124.474 122.820 0.268 0.000 1.883 304 A HA -0.229 4.091 4.320 0.001 0.000 0.217 304 A C 2.024 179.805 177.584 0.328 0.000 1.186 304 A CA 1.483 53.774 52.037 0.424 0.000 0.624 304 A CB -0.473 18.893 19.000 0.610 0.000 0.822 304 A HN 0.217 nan 8.150 nan 0.000 0.444 305 R N -1.270 119.388 120.500 0.262 0.000 2.096 305 R HA -0.112 4.228 4.340 0.001 0.000 0.235 305 R C 2.505 178.869 176.300 0.107 0.000 1.127 305 R CA 1.593 57.777 56.100 0.139 0.000 0.968 305 R CB -0.249 30.145 30.300 0.158 0.000 0.861 305 R HN 0.524 nan 8.270 nan 0.000 0.440 306 R N 0.668 121.239 120.500 0.118 0.000 2.073 306 R HA -0.032 4.308 4.340 0.001 0.000 0.229 306 R C 2.265 178.617 176.300 0.087 0.000 1.120 306 R CA 0.998 57.148 56.100 0.083 0.000 0.967 306 R CB -0.146 30.196 30.300 0.069 0.000 0.862 306 R HN 0.138 nan 8.270 nan 0.000 0.436 307 L N -0.182 121.114 121.223 0.121 0.000 1.994 307 L HA -0.177 4.164 4.340 0.001 0.000 0.208 307 L C 2.626 179.612 176.870 0.193 0.000 1.071 307 L CA 1.458 56.368 54.840 0.117 0.000 0.745 307 L CB -0.636 41.451 42.059 0.048 0.000 0.892 307 L HN 0.313 nan 8.230 nan 0.000 0.431 308 A N -0.488 122.494 122.820 0.271 0.000 1.892 308 A HA -0.321 4.000 4.320 0.001 0.000 0.218 308 A C 2.198 179.818 177.584 0.060 0.000 1.188 308 A CA 2.173 54.298 52.037 0.148 0.000 0.631 308 A CB -0.626 18.354 19.000 -0.033 0.000 0.822 308 A HN 0.424 nan 8.150 nan 0.000 0.447 309 Q N 0.315 120.142 119.800 0.045 0.000 2.119 309 Q HA -0.118 4.223 4.340 0.001 0.000 0.201 309 Q C 1.751 177.763 176.000 0.020 0.000 0.972 309 Q CA 2.091 57.905 55.803 0.018 0.000 0.847 309 Q CB -0.663 28.086 28.738 0.019 0.000 0.903 309 Q HN 0.816 nan 8.270 nan 0.000 0.433 310 N N -0.761 117.961 118.700 0.036 0.000 2.094 310 N HA -0.203 4.538 4.740 0.001 0.000 0.191 310 N C 1.650 177.174 175.510 0.022 0.000 1.023 310 N CA 1.458 54.524 53.050 0.028 0.000 0.857 310 N CB -0.166 38.340 38.487 0.032 0.000 1.013 310 N HN 0.407 nan 8.380 nan 0.000 0.426 311 S N 1.053 116.776 115.700 0.038 0.000 2.383 311 S HA -0.046 4.424 4.470 0.001 0.000 0.227 311 S C 1.977 176.574 174.600 -0.005 0.000 1.026 311 S CA 0.622 58.843 58.200 0.035 0.000 0.981 311 S CB -0.571 62.675 63.200 0.075 0.000 0.818 311 S HN 0.227 nan 8.310 nan 0.000 0.472 312 L N 1.464 122.675 121.223 -0.019 0.000 2.056 312 L HA -0.075 4.266 4.340 0.001 0.000 0.207 312 L C 2.410 179.236 176.870 -0.074 0.000 1.078 312 L CA 1.514 56.315 54.840 -0.064 0.000 0.749 312 L CB -0.771 41.257 42.059 -0.051 0.000 0.901 312 L HN 0.235 nan 8.230 nan 0.000 0.433 313 D N 0.624 121.001 120.400 -0.038 0.000 2.144 313 D HA -0.134 4.507 4.640 0.001 0.000 0.199 313 D C 2.057 178.338 176.300 -0.032 0.000 0.984 313 D CA 1.502 55.483 54.000 -0.031 0.000 0.834 313 D CB -0.022 40.771 40.800 -0.011 0.000 0.955 313 D HN 0.314 nan 8.370 nan 0.000 0.465 314 A N 0.565 123.370 122.820 -0.024 0.000 2.238 314 A HA 0.014 4.335 4.320 0.001 0.000 0.208 314 A C 0.965 178.535 177.584 -0.023 0.000 1.177 314 A CA -0.083 51.948 52.037 -0.010 0.000 0.804 314 A CB -0.264 18.742 19.000 0.010 0.000 0.823 314 A HN 0.048 nan 8.150 nan 0.000 0.482 315 R N -0.611 119.840 120.500 -0.082 0.000 2.698 315 R HA 0.208 4.549 4.340 0.001 0.000 0.266 315 R C 0.458 176.732 176.300 -0.044 0.000 1.026 315 R CA -0.008 56.016 56.100 -0.127 0.000 1.102 315 R CB 0.310 30.368 30.300 -0.404 0.000 0.978 315 R HN 0.361 nan 8.270 nan 0.000 0.436 316 L N 1.755 122.991 121.223 0.023 0.000 2.554 316 L HA 0.171 4.511 4.340 0.001 0.000 0.225 316 L C 0.580 177.481 176.870 0.052 0.000 1.104 316 L CA 0.141 55.011 54.840 0.051 0.000 0.866 316 L CB 0.480 42.591 42.059 0.087 0.000 1.047 316 L HN 0.356 nan 8.230 nan 0.000 0.468 317 V N 0.000 119.955 119.914 0.068 0.000 2.409 317 V HA 0.000 4.120 4.120 0.001 0.000 0.244 317 V CA 0.000 62.348 62.300 0.079 0.000 1.235 317 V CB 0.000 31.890 31.823 0.112 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556