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 1ncq_1_A DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.793 174.700 0.155 0.000 1.109 17 T CA 0.000 62.145 62.100 0.075 0.000 1.349 17 T CB 0.000 68.897 68.868 0.049 0.000 0.612 18 V N 1.485 121.480 119.914 0.135 0.000 2.649 18 V HA 0.875 4.995 4.120 0.000 0.000 0.292 18 V C 1.015 177.100 176.094 -0.016 0.000 1.055 18 V CA 0.568 62.897 62.300 0.049 0.000 1.023 18 V CB 1.069 32.881 31.823 -0.019 0.000 0.992 18 V HN 1.096 nan 8.190 nan 0.000 0.480 19 A N 4.029 126.804 122.820 -0.076 0.000 1.956 19 A HA 0.455 4.775 4.320 0.000 0.000 0.212 19 A C 1.197 178.741 177.584 -0.066 0.000 1.188 19 A CA 0.836 52.842 52.037 -0.052 0.000 0.675 19 A CB -0.291 18.679 19.000 -0.051 0.000 0.845 19 A HN 1.770 nan 8.150 nan 0.000 0.455 20 S N -0.602 115.032 115.700 -0.110 0.000 2.543 20 S HA 0.615 5.085 4.470 0.000 0.000 0.271 20 S C -0.451 174.079 174.600 -0.118 0.000 1.148 20 S CA -0.574 57.571 58.200 -0.092 0.000 0.914 20 S CB 0.797 63.948 63.200 -0.082 0.000 1.096 20 S HN 0.824 nan 8.310 nan 0.000 0.471 21 I N -0.101 120.422 120.570 -0.078 0.000 2.934 21 I HA 0.684 4.854 4.170 0.000 0.000 0.315 21 I C 0.283 176.362 176.117 -0.063 0.000 0.997 21 I CA -0.708 60.549 61.300 -0.071 0.000 1.184 21 I CB 1.279 39.256 38.000 -0.039 0.000 1.400 21 I HN 0.572 nan 8.210 nan 0.000 0.549 22 S N 1.755 117.424 115.700 -0.052 0.000 2.505 22 S HA 0.338 4.808 4.470 0.000 0.000 0.276 22 S C -0.285 174.300 174.600 -0.026 0.000 1.274 22 S CA -0.227 57.949 58.200 -0.039 0.000 1.053 22 S CB 0.128 63.310 63.200 -0.030 0.000 0.919 22 S HN 0.644 nan 8.310 nan 0.000 0.490 23 S N 2.579 118.266 115.700 -0.023 0.000 2.619 23 S HA 0.711 5.181 4.470 0.000 0.000 0.280 23 S C 0.126 174.720 174.600 -0.011 0.000 1.150 23 S CA -0.450 57.742 58.200 -0.015 0.000 0.978 23 S CB 1.090 64.281 63.200 -0.016 0.000 1.041 23 S HN 0.843 nan 8.310 nan 0.000 0.485 24 G N 3.492 112.290 108.800 -0.005 0.000 2.736 24 G HA2 0.677 4.637 3.960 0.000 0.000 0.229 24 G HA3 0.677 4.637 3.960 0.000 0.000 0.229 24 G C -2.754 172.148 174.900 0.003 0.000 1.380 24 G CA -1.504 43.595 45.100 -0.001 0.000 1.040 24 G HN 0.551 nan 8.290 nan 0.000 0.568 25 P HA 0.195 nan 4.420 nan 0.000 0.271 25 P C -0.547 176.768 177.300 0.024 0.000 1.228 25 P CA 0.390 63.499 63.100 0.015 0.000 0.797 25 P CB 0.433 32.146 31.700 0.022 0.000 0.914 26 K N 0.531 120.952 120.400 0.034 0.000 2.542 26 K HA 0.394 4.714 4.320 0.000 0.000 0.259 26 K C -1.682 174.972 176.600 0.090 0.000 0.932 26 K CA -0.598 55.718 56.287 0.048 0.000 0.820 26 K CB 1.207 33.719 32.500 0.020 0.000 1.345 26 K HN 0.610 nan 8.250 nan 0.000 0.432 27 H N 2.057 121.125 119.070 -0.003 0.000 2.826 27 H HA 0.206 4.762 4.556 0.000 0.000 0.255 27 H C -1.442 173.884 175.328 -0.002 0.000 1.427 27 H CA -0.343 55.704 56.048 -0.002 0.000 1.521 27 H CB 0.558 30.318 29.762 -0.002 0.000 1.934 27 H HN 0.699 nan 8.280 nan 0.000 0.644 28 T N -0.505 114.155 114.554 0.177 0.000 2.883 28 T HA 0.148 4.498 4.350 0.000 0.000 0.284 28 T C 0.807 175.561 174.700 0.090 0.000 1.041 28 T CA -0.901 61.265 62.100 0.111 0.000 1.007 28 T CB 2.268 71.170 68.868 0.057 0.000 1.220 28 T HN 0.392 nan 8.240 nan 0.000 0.552 29 Q N -0.519 119.315 119.800 0.056 0.000 2.402 29 Q HA 0.250 4.590 4.340 0.000 0.000 0.206 29 Q C 0.157 176.173 176.000 0.027 0.000 0.919 29 Q CA 0.587 56.414 55.803 0.040 0.000 0.923 29 Q CB 0.225 28.980 28.738 0.028 0.000 1.048 29 Q HN 0.407 nan 8.270 nan 0.000 0.515 30 K N 0.661 121.076 120.400 0.026 0.000 2.250 30 K HA 0.223 4.543 4.320 0.000 0.000 0.285 30 K C -1.322 175.286 176.600 0.014 0.000 1.097 30 K CA -0.236 56.061 56.287 0.017 0.000 0.913 30 K CB 1.098 33.607 32.500 0.015 0.000 1.179 30 K HN -0.091 nan 8.250 nan 0.000 0.462 31 V N 6.604 126.523 119.914 0.009 0.000 2.240 31 V HA 0.104 4.224 4.120 0.000 0.000 0.265 31 V C -1.119 174.976 176.094 0.002 0.000 1.073 31 V CA -1.232 61.071 62.300 0.004 0.000 0.857 31 V CB 0.694 32.518 31.823 0.002 0.000 1.114 31 V HN 0.719 nan 8.190 nan 0.000 0.469 32 P HA -0.119 nan 4.420 nan 0.000 0.220 32 P C 1.260 178.559 177.300 -0.002 0.000 1.148 32 P CA 1.147 64.247 63.100 0.000 0.000 0.803 32 P CB 0.337 32.037 31.700 0.000 0.000 0.782 33 I N -4.296 116.272 120.570 -0.004 0.000 3.735 33 I HA 0.212 4.382 4.170 0.000 0.000 0.310 33 I C 0.431 176.545 176.117 -0.004 0.000 1.270 33 I CA -0.004 61.293 61.300 -0.005 0.000 1.207 33 I CB -0.368 37.628 38.000 -0.008 0.000 1.013 33 I HN -0.235 nan 8.210 nan 0.000 0.452 34 L N 1.532 122.754 121.223 -0.003 0.000 2.280 34 L HA 0.491 4.831 4.340 0.000 0.000 0.287 34 L C 0.040 176.909 176.870 -0.001 0.000 1.023 34 L CA -0.089 54.749 54.840 -0.002 0.000 0.819 34 L CB 1.700 43.758 42.059 -0.002 0.000 1.212 34 L HN 0.198 nan 8.230 nan 0.000 0.420 35 T N 2.086 116.640 114.554 -0.001 0.000 2.626 35 T HA 0.805 5.155 4.350 0.000 0.000 0.279 35 T C -1.438 173.262 174.700 0.000 0.000 0.983 35 T CA -0.257 61.843 62.100 0.000 0.000 1.059 35 T CB 1.912 70.780 68.868 0.000 0.000 1.396 35 T HN 0.526 nan 8.240 nan 0.000 0.519 36 A N 2.107 124.928 122.820 0.001 0.000 2.745 36 A HA 0.489 4.809 4.320 0.000 0.000 0.301 36 A C 0.243 177.828 177.584 0.001 0.000 1.188 36 A CA -0.536 51.502 52.037 0.001 0.000 0.746 36 A CB 0.039 19.040 19.000 0.002 0.000 1.207 36 A HN 0.703 nan 8.150 nan 0.000 0.432 37 N N 1.433 120.133 118.700 0.000 0.000 2.585 37 N HA -0.139 4.601 4.740 0.000 0.000 0.188 37 N C 1.580 177.090 175.510 0.001 0.000 1.102 37 N CA 1.285 54.335 53.050 0.000 0.000 0.920 37 N CB 0.256 38.742 38.487 -0.002 0.000 0.963 37 N HN 0.819 nan 8.380 nan 0.000 0.447 38 E N -0.563 119.638 120.200 0.001 0.000 2.418 38 E HA -0.080 4.270 4.350 0.000 0.000 0.197 38 E C 1.238 177.840 176.600 0.003 0.000 1.026 38 E CA 0.989 57.390 56.400 0.001 0.000 0.862 38 E CB -0.795 28.906 29.700 0.001 0.000 0.799 38 E HN 0.455 nan 8.360 nan 0.000 0.518 39 T N -2.110 112.446 114.554 0.004 0.000 2.962 39 T HA 0.138 4.488 4.350 0.000 0.000 0.270 39 T C 1.686 176.390 174.700 0.006 0.000 1.088 39 T CA 1.095 63.198 62.100 0.005 0.000 1.127 39 T CB -0.215 68.657 68.868 0.006 0.000 0.883 39 T HN 0.390 nan 8.240 nan 0.000 0.493 40 G N 0.870 109.674 108.800 0.005 0.000 2.176 40 G HA2 0.059 4.019 3.960 0.000 0.000 0.232 40 G HA3 0.059 4.019 3.960 0.000 0.000 0.232 40 G C 0.156 175.060 174.900 0.007 0.000 0.986 40 G CA -0.125 44.979 45.100 0.006 0.000 0.643 40 G HN 1.190 nan 8.290 nan 0.000 0.522 41 A N -0.209 122.615 122.820 0.007 0.000 2.306 41 A HA 0.832 5.152 4.320 0.000 0.000 0.330 41 A C 0.241 177.828 177.584 0.005 0.000 1.146 41 A CA 0.386 52.427 52.037 0.007 0.000 0.827 41 A CB 1.145 20.150 19.000 0.008 0.000 1.178 41 A HN 0.675 nan 8.150 nan 0.000 0.490 42 T N 3.059 117.616 114.554 0.005 0.000 3.042 42 T HA 0.324 4.674 4.350 0.000 0.000 0.356 42 T C -0.004 174.698 174.700 0.004 0.000 1.233 42 T CA -0.125 61.977 62.100 0.003 0.000 1.038 42 T CB -0.288 68.581 68.868 0.002 0.000 1.089 42 T HN 0.565 nan 8.240 nan 0.000 0.531 43 M N 5.531 125.133 119.600 0.003 0.000 2.260 43 M HA 0.145 4.625 4.480 0.000 0.000 0.348 43 M C -1.540 174.762 176.300 0.002 0.000 1.342 43 M CA -2.000 53.302 55.300 0.003 0.000 1.040 43 M CB 0.280 32.882 32.600 0.002 0.000 1.810 43 M HN 0.190 nan 8.290 nan 0.000 0.453 44 P HA 0.071 nan 4.420 nan 0.000 0.231 44 P C -0.863 176.437 177.300 -0.000 0.000 1.756 44 P CA -0.046 63.056 63.100 0.002 0.000 0.990 44 P CB -0.599 31.103 31.700 0.004 0.000 1.973 45 V N 2.948 122.861 119.914 -0.002 0.000 2.715 45 V HA 0.119 4.239 4.120 0.000 0.000 0.299 45 V C 0.977 177.067 176.094 -0.006 0.000 1.054 45 V CA 0.033 62.331 62.300 -0.004 0.000 1.077 45 V CB 0.759 32.579 31.823 -0.005 0.000 0.972 45 V HN 0.240 nan 8.190 nan 0.000 0.484 46 L N 5.131 126.349 121.223 -0.008 0.000 2.303 46 L HA 0.458 4.798 4.340 0.000 0.000 0.266 46 L C -1.738 175.124 176.870 -0.014 0.000 1.011 46 L CA -1.798 53.035 54.840 -0.012 0.000 0.818 46 L CB 1.552 43.604 42.059 -0.012 0.000 1.326 46 L HN 0.316 nan 8.230 nan 0.000 0.435 47 P HA -0.158 nan 4.420 nan 0.000 0.216 47 P C 1.394 178.683 177.300 -0.019 0.000 1.150 47 P CA 1.293 64.381 63.100 -0.020 0.000 0.837 47 P CB 0.166 31.852 31.700 -0.024 0.000 0.786 48 S N -1.759 113.929 115.700 -0.021 0.000 2.547 48 S HA -0.106 4.364 4.470 0.000 0.000 0.235 48 S C 1.354 175.946 174.600 -0.014 0.000 0.980 48 S CA 0.977 59.166 58.200 -0.019 0.000 0.941 48 S CB -0.866 62.321 63.200 -0.022 0.000 0.763 48 S HN 0.126 nan 8.310 nan 0.000 0.532 49 D N 1.434 121.827 120.400 -0.012 0.000 2.346 49 D HA 0.093 4.733 4.640 0.000 0.000 0.206 49 D C 1.602 177.896 176.300 -0.010 0.000 1.001 49 D CA 1.111 55.105 54.000 -0.009 0.000 0.871 49 D CB 0.362 41.158 40.800 -0.007 0.000 0.943 49 D HN 0.676 nan 8.370 nan 0.000 0.518 50 S N -0.498 115.195 115.700 -0.012 0.000 2.687 50 S HA 0.230 4.700 4.470 0.000 0.000 0.247 50 S C 0.629 175.219 174.600 -0.016 0.000 1.050 50 S CA -0.582 57.610 58.200 -0.014 0.000 1.063 50 S CB 0.309 63.501 63.200 -0.014 0.000 1.039 50 S HN 0.276 nan 8.310 nan 0.000 0.580 51 I N -1.987 118.574 120.570 -0.016 0.000 3.191 51 I HA 0.635 4.805 4.170 0.000 0.000 0.313 51 I C -1.407 174.700 176.117 -0.016 0.000 1.193 51 I CA -1.170 60.120 61.300 -0.016 0.000 0.968 51 I CB 1.788 39.777 38.000 -0.018 0.000 1.262 51 I HN -0.217 nan 8.210 nan 0.000 0.456 52 E N 2.469 122.660 120.200 -0.015 0.000 2.223 52 E HA 0.351 4.701 4.350 0.000 0.000 0.282 52 E C -0.624 175.964 176.600 -0.020 0.000 1.046 52 E CA -0.304 56.087 56.400 -0.015 0.000 0.857 52 E CB 1.279 30.972 29.700 -0.012 0.000 1.055 52 E HN 0.727 nan 8.360 nan 0.000 0.409 53 T N 0.765 115.305 114.554 -0.023 0.000 2.940 53 T HA 0.644 4.994 4.350 0.000 0.000 0.288 53 T C -0.016 174.662 174.700 -0.036 0.000 1.045 53 T CA -1.156 60.925 62.100 -0.032 0.000 1.018 53 T CB 1.661 70.507 68.868 -0.037 0.000 1.151 53 T HN 0.532 nan 8.240 nan 0.000 0.529 54 R N -0.417 120.055 120.500 -0.047 0.000 2.875 54 R HA 0.705 5.045 4.340 0.000 0.000 0.251 54 R C -0.878 175.368 176.300 -0.090 0.000 1.123 54 R CA -0.860 55.208 56.100 -0.054 0.000 1.064 54 R CB 0.515 30.787 30.300 -0.045 0.000 1.205 54 R HN 0.524 nan 8.270 nan 0.000 0.503 55 T N 1.669 116.153 114.554 -0.116 0.000 2.832 55 T HA 0.324 4.674 4.350 0.000 0.000 0.296 55 T C -0.361 174.151 174.700 -0.314 0.000 0.968 55 T CA -0.086 61.885 62.100 -0.216 0.000 1.107 55 T CB 0.918 69.658 68.868 -0.213 0.000 0.916 55 T HN 0.717 nan 8.240 nan 0.000 0.517 56 T N 0.679 114.979 114.554 -0.424 0.000 2.883 56 T HA 0.674 5.024 4.350 0.000 0.000 0.301 56 T C -1.467 172.867 174.700 -0.610 0.000 1.158 56 T CA -0.871 60.983 62.100 -0.410 0.000 1.007 56 T CB 1.000 69.775 68.868 -0.155 0.000 1.186 56 T HN 0.359 nan 8.240 nan 0.000 0.499 57 Y N 1.081 121.325 120.300 -0.093 0.000 2.528 57 Y HA 0.520 5.070 4.550 0.000 0.000 0.335 57 Y C 1.777 177.520 175.900 -0.263 0.000 1.093 57 Y CA -1.666 56.278 58.100 -0.260 0.000 1.134 57 Y CB 1.388 39.539 38.460 -0.516 0.000 1.253 57 Y HN 0.466 nan 8.280 nan 0.000 0.478 58 M N 0.459 120.040 119.600 -0.031 0.000 2.077 58 M HA -0.159 4.321 4.480 0.000 0.000 0.261 58 M C 0.520 176.925 176.300 0.176 0.000 1.070 58 M CA 1.600 56.939 55.300 0.064 0.000 1.125 58 M CB -0.754 31.911 32.600 0.108 0.000 1.339 58 M HN 0.842 nan 8.290 nan 0.000 0.409 59 H N -2.127 117.058 119.070 0.191 0.000 2.820 59 H HA -0.197 4.359 4.556 0.000 0.000 0.295 59 H C -0.822 174.657 175.328 0.251 0.000 1.187 59 H CA 0.969 57.116 56.048 0.166 0.000 1.144 59 H CB -2.348 27.503 29.762 0.148 0.000 1.354 59 H HN 0.325 nan 8.280 nan 0.000 0.395 60 F N -0.234 119.779 119.950 0.105 0.000 2.615 60 F HA 0.290 4.817 4.527 0.000 0.000 0.312 60 F C 0.351 176.175 175.800 0.041 0.000 1.119 60 F CA -0.654 57.389 58.000 0.070 0.000 0.979 60 F CB 1.202 40.242 39.000 0.066 0.000 1.266 60 F HN -0.131 nan 8.300 nan 0.000 0.444 61 N N 1.689 120.143 118.700 -0.411 0.000 2.397 61 N HA 0.270 5.010 4.740 0.000 0.000 0.190 61 N C 0.682 176.043 175.510 -0.249 0.000 1.099 61 N CA 0.316 53.225 53.050 -0.236 0.000 0.876 61 N CB 0.777 39.143 38.487 -0.201 0.000 1.143 61 N HN 0.900 nan 8.380 nan 0.000 0.468 62 G N 0.904 109.353 108.800 -0.585 0.000 2.165 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 62 G C 0.778 175.580 174.900 -0.163 0.000 1.035 62 G CA 0.455 45.429 45.100 -0.210 0.000 0.744 62 G HN 0.307 nan 8.290 nan 0.000 0.501 63 S N -0.196 115.352 115.700 -0.252 0.000 2.356 63 S HA -0.101 4.369 4.470 0.000 0.000 0.223 63 S C 1.696 176.262 174.600 -0.057 0.000 1.032 63 S CA 1.489 59.611 58.200 -0.131 0.000 1.005 63 S CB -0.181 62.936 63.200 -0.140 0.000 0.867 63 S HN 0.622 nan 8.310 nan 0.000 0.449 64 E N 0.996 121.170 120.200 -0.043 0.000 2.409 64 E HA -0.101 4.249 4.350 0.000 0.000 0.198 64 E C 1.044 177.695 176.600 0.085 0.000 1.024 64 E CA 1.281 57.703 56.400 0.037 0.000 0.861 64 E CB -0.055 29.687 29.700 0.069 0.000 0.788 64 E HN 0.742 nan 8.360 nan 0.000 0.521 65 T N -1.787 112.808 114.554 0.067 0.000 3.145 65 T HA 0.070 4.420 4.350 0.000 0.000 0.255 65 T C 0.287 175.008 174.700 0.035 0.000 1.039 65 T CA -0.525 61.611 62.100 0.059 0.000 0.928 65 T CB 0.237 69.137 68.868 0.053 0.000 1.029 65 T HN -0.065 nan 8.240 nan 0.000 0.554 66 D N 2.270 122.693 120.400 0.038 0.000 2.389 66 D HA 0.048 4.688 4.640 0.000 0.000 0.247 66 D C 1.904 178.241 176.300 0.062 0.000 1.128 66 D CA -0.055 53.958 54.000 0.021 0.000 0.884 66 D CB 2.087 42.887 40.800 -0.000 0.000 1.194 66 D HN 0.116 nan 8.370 nan 0.000 0.441 67 V N 2.199 122.133 119.914 0.032 0.000 2.546 67 V HA -0.238 3.882 4.120 0.000 0.000 0.254 67 V C 2.004 178.137 176.094 0.064 0.000 1.076 67 V CA 2.029 64.369 62.300 0.068 0.000 1.087 67 V CB -0.739 31.012 31.823 -0.119 0.000 0.674 67 V HN 0.568 nan 8.190 nan 0.000 0.470 68 E N 0.018 120.225 120.200 0.011 0.000 2.110 68 E HA -0.192 4.158 4.350 0.000 0.000 0.193 68 E C 2.034 178.635 176.600 0.003 0.000 0.988 68 E CA 1.888 58.284 56.400 -0.007 0.000 0.804 68 E CB -0.694 29.000 29.700 -0.011 0.000 0.745 68 E HN 0.719 nan 8.360 nan 0.000 0.458 69 C N -0.756 118.571 119.300 0.045 0.000 2.505 69 C HA 0.087 4.547 4.460 0.000 0.000 0.279 69 C C 2.375 177.426 174.990 0.102 0.000 1.316 69 C CA 0.341 59.389 59.018 0.050 0.000 1.720 69 C CB -1.491 26.283 27.740 0.057 0.000 2.050 69 C HN 0.596 nan 8.230 nan 0.000 0.493 70 F N 1.632 121.584 119.950 0.005 0.000 2.126 70 F HA -0.022 4.505 4.527 0.000 0.000 0.299 70 F C 1.724 177.538 175.800 0.022 0.000 1.096 70 F CA 1.835 59.858 58.000 0.038 0.000 1.255 70 F CB -0.232 38.827 39.000 0.099 0.000 0.997 70 F HN 0.163 nan 8.300 nan 0.000 0.479 71 L N -1.006 120.199 121.223 -0.030 0.000 2.640 71 L HA 0.256 4.596 4.340 0.000 0.000 0.230 71 L C 1.990 178.737 176.870 -0.205 0.000 1.123 71 L CA 0.477 55.208 54.840 -0.182 0.000 0.900 71 L CB -0.534 41.449 42.059 -0.126 0.000 1.146 71 L HN 0.170 nan 8.230 nan 0.000 0.484 72 G N 1.377 110.091 108.800 -0.143 0.000 3.279 72 G HA2 0.048 4.008 3.960 0.000 0.000 0.230 72 G HA3 0.048 4.008 3.960 0.000 0.000 0.230 72 G C 0.580 175.386 174.900 -0.157 0.000 1.230 72 G CA -0.299 44.705 45.100 -0.161 0.000 0.891 72 G HN 0.358 nan 8.290 nan 0.000 0.518 73 R N -1.303 119.104 120.500 -0.154 0.000 2.807 73 R HA 0.769 5.109 4.340 0.000 0.000 0.276 73 R C -0.405 175.821 176.300 -0.123 0.000 0.979 73 R CA -0.849 55.174 56.100 -0.128 0.000 0.928 73 R CB 1.315 31.558 30.300 -0.094 0.000 1.191 73 R HN -0.057 nan 8.270 nan 0.000 0.471 74 A N 1.380 124.139 122.820 -0.103 0.000 2.477 74 A HA 0.527 4.847 4.320 0.000 0.000 0.246 74 A C -0.232 177.381 177.584 0.048 0.000 1.078 74 A CA 0.127 52.137 52.037 -0.045 0.000 0.770 74 A CB 0.151 19.120 19.000 -0.052 0.000 1.011 74 A HN 0.894 nan 8.150 nan 0.000 0.494 75 A N 1.624 124.510 122.820 0.111 0.000 2.449 75 A HA 0.541 4.861 4.320 0.000 0.000 0.302 75 A C -0.227 177.417 177.584 0.100 0.000 1.048 75 A CA -0.352 51.752 52.037 0.111 0.000 0.708 75 A CB 0.782 19.794 19.000 0.019 0.000 1.274 75 A HN 1.541 nan 8.150 nan 0.000 0.410 76 C N 2.838 122.130 119.300 -0.013 0.000 2.648 76 C HA 0.411 4.871 4.460 0.000 0.000 0.415 76 C C 1.543 176.390 174.990 -0.239 0.000 1.366 76 C CA 0.576 59.324 59.018 -0.451 0.000 1.756 76 C CB -0.928 26.513 27.740 -0.499 0.000 2.549 76 C HN 1.233 nan 8.230 nan 0.000 0.597 77 V N 2.420 122.196 119.914 -0.230 0.000 3.556 77 V HA 0.397 4.517 4.120 0.000 0.000 0.287 77 V C 0.102 176.133 176.094 -0.106 0.000 1.422 77 V CA 0.556 62.809 62.300 -0.079 0.000 1.038 77 V CB -1.038 30.840 31.823 0.091 0.000 0.850 77 V HN 0.965 nan 8.190 nan 0.000 0.437 78 H N -0.982 117.814 119.070 -0.457 0.000 3.121 78 H HA 0.697 5.253 4.556 0.000 0.000 0.337 78 H C -2.023 172.987 175.328 -0.529 0.000 1.198 78 H CA -0.247 55.449 56.048 -0.587 0.000 1.274 78 H CB 2.064 31.070 29.762 -1.260 0.000 1.954 78 H HN -0.013 nan 8.280 nan 0.000 0.531 79 V N 3.969 123.243 119.914 -1.066 0.000 2.638 79 V HA 0.660 4.780 4.120 0.000 0.000 0.306 79 V C -0.055 175.497 176.094 -0.904 0.000 1.052 79 V CA -0.255 61.591 62.300 -0.757 0.000 0.885 79 V CB 1.668 33.234 31.823 -0.429 0.000 0.999 79 V HN 0.917 nan 8.190 nan 0.000 0.424 80 T N 2.858 117.055 114.554 -0.595 0.000 2.696 80 T HA 0.640 4.990 4.350 0.000 0.000 0.291 80 T C -1.754 172.814 174.700 -0.219 0.000 1.095 80 T CA -0.421 61.473 62.100 -0.344 0.000 1.026 80 T CB 2.221 71.008 68.868 -0.134 0.000 1.390 80 T HN 0.843 nan 8.240 nan 0.000 0.513 81 E N 0.810 120.943 120.200 -0.111 0.000 2.356 81 E HA 0.649 4.999 4.350 0.000 0.000 0.275 81 E C -1.307 175.275 176.600 -0.030 0.000 0.904 81 E CA -0.781 55.569 56.400 -0.084 0.000 0.757 81 E CB 1.662 31.317 29.700 -0.075 0.000 1.232 81 E HN 0.704 nan 8.360 nan 0.000 0.442 82 I N -0.639 119.912 120.570 -0.031 0.000 3.095 82 I HA 0.556 4.726 4.170 0.000 0.000 0.310 82 I C -1.478 174.614 176.117 -0.042 0.000 1.196 82 I CA -0.938 60.360 61.300 -0.003 0.000 0.985 82 I CB 2.246 40.281 38.000 0.058 0.000 1.250 82 I HN 0.536 nan 8.210 nan 0.000 0.446 83 Q N 1.700 121.463 119.800 -0.063 0.000 2.418 83 Q HA 0.462 4.802 4.340 0.000 0.000 0.282 83 Q C -1.740 174.170 176.000 -0.150 0.000 1.044 83 Q CA -0.913 54.834 55.803 -0.095 0.000 0.813 83 Q CB 2.295 30.979 28.738 -0.090 0.000 1.428 83 Q HN 0.659 nan 8.270 nan 0.000 0.402 84 N N 1.590 120.194 118.700 -0.160 0.000 2.437 84 N HA 0.347 5.087 4.740 0.000 0.000 0.259 84 N C -1.713 173.672 175.510 -0.209 0.000 0.983 84 N CA -0.192 52.725 53.050 -0.222 0.000 0.937 84 N CB 0.775 39.150 38.487 -0.187 0.000 1.122 84 N HN 0.669 nan 8.380 nan 0.000 0.499 85 K N 1.075 121.324 120.400 -0.251 0.000 2.607 85 K HA 0.268 4.588 4.320 0.000 0.000 0.287 85 K C -1.564 174.858 176.600 -0.297 0.000 0.996 85 K CA -0.953 55.201 56.287 -0.222 0.000 0.876 85 K CB 0.465 32.847 32.500 -0.197 0.000 1.496 85 K HN 0.153 nan 8.250 nan 0.000 0.415 86 D N 0.785 120.921 120.400 -0.441 0.000 2.472 86 D HA 0.077 4.717 4.640 0.000 0.000 0.248 86 D C 0.555 176.641 176.300 -0.357 0.000 1.174 86 D CA 0.474 54.060 54.000 -0.691 0.000 0.883 86 D CB 1.353 41.658 40.800 -0.826 0.000 1.149 86 D HN 0.625 nan 8.370 nan 0.000 0.488 87 A N 3.438 126.098 122.820 -0.267 0.000 2.218 87 A HA 0.050 4.370 4.320 0.000 0.000 0.209 87 A C 1.152 178.707 177.584 -0.049 0.000 1.168 87 A CA -0.012 51.906 52.037 -0.199 0.000 0.804 87 A CB -0.146 18.729 19.000 -0.209 0.000 0.834 87 A HN 0.544 nan 8.150 nan 0.000 0.482 88 T N 0.768 115.291 114.554 -0.051 0.000 2.822 88 T HA 0.349 4.699 4.350 0.000 0.000 0.288 88 T C 1.468 176.173 174.700 0.009 0.000 0.991 88 T CA 1.451 63.554 62.100 0.005 0.000 1.176 88 T CB 0.199 69.052 68.868 -0.025 0.000 0.951 88 T HN 1.341 nan 8.240 nan 0.000 0.526 89 G N 3.448 112.281 108.800 0.054 0.000 2.212 89 G HA2 -0.223 3.737 3.960 0.000 0.000 0.266 89 G HA3 -0.223 3.737 3.960 0.000 0.000 0.266 89 G C 0.256 175.196 174.900 0.067 0.000 0.978 89 G CA -0.352 44.778 45.100 0.050 0.000 0.632 89 G HN 0.679 nan 8.290 nan 0.000 0.537 90 I N 1.914 122.538 120.570 0.091 0.000 2.436 90 I HA 0.243 4.413 4.170 0.000 0.000 0.289 90 I C 0.697 176.947 176.117 0.221 0.000 1.083 90 I CA -0.420 60.953 61.300 0.123 0.000 1.372 90 I CB 0.979 39.028 38.000 0.081 0.000 1.408 90 I HN -0.080 nan 8.210 nan 0.000 0.516 91 D N 3.973 124.463 120.400 0.150 0.000 2.289 91 D HA -0.039 4.601 4.640 0.000 0.000 0.207 91 D C 0.853 177.233 176.300 0.133 0.000 0.966 91 D CA 1.062 55.137 54.000 0.126 0.000 0.868 91 D CB 0.284 41.129 40.800 0.076 0.000 0.943 91 D HN 0.593 nan 8.370 nan 0.000 0.514 92 N N -0.072 118.728 118.700 0.168 0.000 2.664 92 N HA 0.070 4.810 4.740 0.000 0.000 0.257 92 N C 0.647 176.298 175.510 0.235 0.000 1.108 92 N CA -0.220 52.923 53.050 0.155 0.000 0.822 92 N CB 0.470 39.008 38.487 0.085 0.000 1.199 92 N HN 0.008 nan 8.380 nan 0.000 0.529 93 H N 0.712 119.872 119.070 0.150 0.000 2.353 93 H HA -0.201 4.355 4.556 0.000 0.000 0.298 93 H C 1.990 177.272 175.328 -0.077 0.000 1.103 93 H CA 1.154 57.308 56.048 0.176 0.000 1.293 93 H CB 0.397 30.448 29.762 0.481 0.000 1.372 93 H HN 0.425 nan 8.280 nan 0.000 0.501 94 R N 1.617 122.056 120.500 -0.101 0.000 2.083 94 R HA -0.150 4.190 4.340 0.000 0.000 0.237 94 R C 2.035 178.190 176.300 -0.242 0.000 1.137 94 R CA 1.901 57.673 56.100 -0.547 0.000 0.951 94 R CB -0.440 29.682 30.300 -0.296 0.000 0.851 94 R HN 0.386 nan 8.270 nan 0.000 0.434 95 E N -0.861 119.291 120.200 -0.081 0.000 2.106 95 E HA -0.093 4.257 4.350 0.000 0.000 0.192 95 E C 1.549 178.124 176.600 -0.043 0.000 0.984 95 E CA 1.093 57.468 56.400 -0.041 0.000 0.806 95 E CB -0.145 29.554 29.700 -0.001 0.000 0.750 95 E HN 0.504 nan 8.360 nan 0.000 0.458 96 A N 0.614 123.416 122.820 -0.030 0.000 2.209 96 A HA -0.092 4.228 4.320 0.000 0.000 0.212 96 A C 0.551 178.092 177.584 -0.071 0.000 1.158 96 A CA 0.646 52.659 52.037 -0.040 0.000 0.742 96 A CB -0.062 18.921 19.000 -0.028 0.000 0.790 96 A HN 0.180 nan 8.150 nan 0.000 0.472 97 K N -1.936 118.407 120.400 -0.096 0.000 3.281 97 K HA -0.193 4.127 4.320 0.000 0.000 0.295 97 K C 0.612 177.171 176.600 -0.067 0.000 1.233 97 K CA 0.986 57.217 56.287 -0.094 0.000 0.866 97 K CB -2.501 29.962 32.500 -0.062 0.000 1.265 97 K HN 0.553 nan 8.250 nan 0.000 0.482 98 L N -0.308 120.881 121.223 -0.055 0.000 2.265 98 L HA -0.040 4.300 4.340 0.000 0.000 0.215 98 L C 1.083 178.078 176.870 0.207 0.000 1.117 98 L CA 1.227 56.054 54.840 -0.023 0.000 0.782 98 L CB -0.189 41.838 42.059 -0.054 0.000 0.914 98 L HN 0.345 nan 8.230 nan 0.000 0.441 99 F N -2.805 117.241 119.950 0.161 0.000 2.693 99 F HA 0.497 5.024 4.527 0.000 0.000 0.309 99 F C -1.060 174.902 175.800 0.270 0.000 1.129 99 F CA -1.229 56.915 58.000 0.240 0.000 0.948 99 F CB 1.061 40.285 39.000 0.374 0.000 1.315 99 F HN -0.243 nan 8.300 nan 0.000 0.447 100 N N -0.033 118.907 118.700 0.399 0.000 2.647 100 N HA 0.632 5.372 4.740 0.000 0.000 0.266 100 N C -2.459 173.371 175.510 0.533 0.000 1.373 100 N CA -0.764 52.438 53.050 0.254 0.000 0.807 100 N CB 2.501 41.114 38.487 0.210 0.000 1.513 100 N HN 0.878 nan 8.380 nan 0.000 0.505 101 D N -1.126 119.529 120.400 0.425 0.000 2.570 101 D HA 0.357 4.997 4.640 0.000 0.000 0.244 101 D C -1.724 174.862 176.300 0.477 0.000 1.178 101 D CA -0.468 53.792 54.000 0.434 0.000 0.881 101 D CB 0.841 41.812 40.800 0.284 0.000 1.453 101 D HN 0.474 nan 8.370 nan 0.000 0.447 102 W N 1.604 123.024 121.300 0.201 0.000 2.554 102 W HA 0.408 5.068 4.660 0.000 0.000 0.324 102 W C -0.898 175.600 176.519 -0.034 0.000 1.018 102 W CA -1.046 56.328 57.345 0.048 0.000 1.243 102 W CB 1.564 31.049 29.460 0.042 0.000 1.345 102 W HN 0.238 nan 8.180 nan 0.000 0.441 103 K N 8.023 128.325 120.400 -0.165 0.000 2.166 103 K HA 0.132 4.452 4.320 0.000 0.000 0.273 103 K C 0.230 176.383 176.600 -0.744 0.000 1.095 103 K CA -0.153 55.945 56.287 -0.315 0.000 0.985 103 K CB -0.467 31.962 32.500 -0.118 0.000 1.172 103 K HN 0.705 nan 8.250 nan 0.000 0.401 104 I N 4.235 124.141 120.570 -1.107 0.000 2.996 104 I HA -0.297 3.873 4.170 0.000 0.000 0.310 104 I C 0.575 176.308 176.117 -0.640 0.000 1.225 104 I CA 0.814 61.259 61.300 -1.425 0.000 1.442 104 I CB -0.313 37.115 38.000 -0.954 0.000 1.334 104 I HN 0.674 nan 8.210 nan 0.000 0.550 105 N N 4.394 122.872 118.700 -0.371 0.000 3.265 105 N HA 0.316 5.056 4.740 0.000 0.000 0.235 105 N C -0.926 174.650 175.510 0.110 0.000 1.343 105 N CA -0.799 52.198 53.050 -0.090 0.000 0.904 105 N CB 0.760 39.215 38.487 -0.054 0.000 1.492 105 N HN 0.215 nan 8.380 nan 0.000 0.504 106 L N 0.540 121.768 121.223 0.008 0.000 2.857 106 L HA 0.379 4.719 4.340 0.000 0.000 0.249 106 L C 0.883 177.726 176.870 -0.045 0.000 1.172 106 L CA 0.320 55.163 54.840 0.005 0.000 0.980 106 L CB -0.128 41.868 42.059 -0.105 0.000 1.299 106 L HN 0.865 nan 8.230 nan 0.000 0.535 107 S N -3.730 111.937 115.700 -0.056 0.000 2.651 107 S HA 0.127 4.598 4.470 0.000 0.000 0.246 107 S C 1.492 176.016 174.600 -0.126 0.000 1.039 107 S CA 0.320 58.435 58.200 -0.142 0.000 1.013 107 S CB 0.375 63.465 63.200 -0.183 0.000 0.861 107 S HN 0.135 nan 8.310 nan 0.000 0.485 108 S N 1.204 116.889 115.700 -0.025 0.000 2.427 108 S HA 0.375 4.845 4.470 0.000 0.000 0.224 108 S C 0.521 175.102 174.600 -0.031 0.000 1.047 108 S CA -0.128 58.078 58.200 0.011 0.000 0.953 108 S CB -0.247 63.031 63.200 0.130 0.000 0.824 108 S HN 0.624 nan 8.310 nan 0.000 0.502 109 L N 3.083 124.281 121.223 -0.042 0.000 2.272 109 L HA 0.368 4.708 4.340 0.000 0.000 0.289 109 L C 1.477 178.297 176.870 -0.084 0.000 1.032 109 L CA -0.580 54.227 54.840 -0.055 0.000 0.810 109 L CB 1.764 43.786 42.059 -0.062 0.000 1.205 109 L HN 0.195 nan 8.230 nan 0.000 0.422 110 V N 0.502 120.376 119.914 -0.066 0.000 2.594 110 V HA -0.231 3.889 4.120 0.000 0.000 0.253 110 V C 1.894 177.995 176.094 0.012 0.000 1.069 110 V CA 1.216 63.484 62.300 -0.054 0.000 1.082 110 V CB -0.663 31.223 31.823 0.105 0.000 0.680 110 V HN 0.933 nan 8.190 nan 0.000 0.469 111 Q N 0.041 119.846 119.800 0.010 0.000 2.030 111 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 111 Q C 2.307 178.304 176.000 -0.005 0.000 0.986 111 Q CA 2.188 58.000 55.803 0.017 0.000 0.843 111 Q CB -0.385 28.356 28.738 0.004 0.000 0.904 111 Q HN 0.635 nan 8.270 nan 0.000 0.420 112 L N 0.953 122.157 121.223 -0.033 0.000 2.141 112 L HA -0.135 4.205 4.340 0.000 0.000 0.209 112 L C 2.386 179.239 176.870 -0.028 0.000 1.094 112 L CA 1.591 56.401 54.840 -0.049 0.000 0.763 112 L CB -0.438 41.587 42.059 -0.057 0.000 0.908 112 L HN 0.061 nan 8.230 nan 0.000 0.437 113 R N -0.130 120.339 120.500 -0.050 0.000 2.083 113 R HA -0.255 4.085 4.340 0.000 0.000 0.237 113 R C 2.444 178.779 176.300 0.059 0.000 1.137 113 R CA 2.092 58.150 56.100 -0.071 0.000 0.951 113 R CB -0.289 29.843 30.300 -0.280 0.000 0.851 113 R HN 0.407 nan 8.270 nan 0.000 0.434 114 K N 0.425 120.906 120.400 0.135 0.000 2.097 114 K HA -0.145 4.175 4.320 0.000 0.000 0.206 114 K C 1.823 178.532 176.600 0.182 0.000 1.049 114 K CA 1.517 57.940 56.287 0.226 0.000 0.933 114 K CB 0.106 32.739 32.500 0.221 0.000 0.717 114 K HN 0.146 nan 8.250 nan 0.000 0.442 115 K N 0.557 121.038 120.400 0.134 0.000 2.002 115 K HA -0.123 4.197 4.320 0.000 0.000 0.209 115 K C 2.194 178.967 176.600 0.287 0.000 1.048 115 K CA 1.422 57.817 56.287 0.180 0.000 0.930 115 K CB -0.245 32.179 32.500 -0.127 0.000 0.714 115 K HN 0.171 nan 8.250 nan 0.000 0.438 116 L N 1.294 122.653 121.223 0.227 0.000 2.079 116 L HA -0.181 4.159 4.340 0.000 0.000 0.210 116 L C 1.736 178.825 176.870 0.365 0.000 1.081 116 L CA 1.290 56.334 54.840 0.339 0.000 0.752 116 L CB -0.331 41.858 42.059 0.217 0.000 0.896 116 L HN 0.219 nan 8.230 nan 0.000 0.433 117 E N -0.095 120.261 120.200 0.260 0.000 2.438 117 E HA -0.107 4.243 4.350 0.000 0.000 0.192 117 E C 1.468 178.217 176.600 0.248 0.000 1.110 117 E CA -0.121 56.487 56.400 0.346 0.000 0.893 117 E CB 0.165 30.096 29.700 0.385 0.000 0.990 117 E HN 0.256 nan 8.360 nan 0.000 0.490 118 L N -0.235 120.985 121.223 -0.005 0.000 2.492 118 L HA 0.119 4.460 4.340 0.000 0.000 0.223 118 L C -0.145 176.342 176.870 -0.638 0.000 1.132 118 L CA 1.010 55.613 54.840 -0.396 0.000 0.850 118 L CB 0.167 41.831 42.059 -0.659 0.000 0.966 118 L HN -0.048 nan 8.230 nan 0.000 0.454 119 F N -3.079 117.019 119.950 0.246 0.000 2.611 119 F HA 0.382 4.909 4.527 0.000 0.000 0.324 119 F C 1.545 177.506 175.800 0.269 0.000 1.061 119 F CA -0.727 57.409 58.000 0.226 0.000 0.954 119 F CB 0.856 40.003 39.000 0.246 0.000 1.301 119 F HN -0.461 nan 8.300 nan 0.000 0.482 120 T N -1.273 113.498 114.554 0.361 0.000 2.953 120 T HA 0.064 4.414 4.350 0.000 0.000 0.247 120 T C -0.584 174.105 174.700 -0.018 0.000 1.029 120 T CA 1.082 63.246 62.100 0.106 0.000 1.144 120 T CB -0.130 68.593 68.868 -0.242 0.000 0.870 120 T HN 0.267 nan 8.240 nan 0.000 0.446 121 Y N 0.026 120.593 120.300 0.444 0.000 2.429 121 Y HA 0.714 5.264 4.550 0.000 0.000 0.342 121 Y C -0.338 175.876 175.900 0.523 0.000 1.004 121 Y CA -1.492 56.846 58.100 0.395 0.000 1.075 121 Y CB 1.618 40.219 38.460 0.235 0.000 1.214 121 Y HN -0.185 nan 8.280 nan 0.000 0.455 122 V N 3.793 124.057 119.914 0.583 0.000 2.851 122 V HA 0.607 4.727 4.120 0.000 0.000 0.307 122 V C -1.365 174.865 176.094 0.227 0.000 1.129 122 V CA -0.804 61.766 62.300 0.451 0.000 0.932 122 V CB 2.338 34.449 31.823 0.480 0.000 1.024 122 V HN 0.832 nan 8.190 nan 0.000 0.426 123 R N 5.411 125.976 120.500 0.109 0.000 2.575 123 R HA 0.796 5.136 4.340 0.000 0.000 0.293 123 R C -1.899 174.321 176.300 -0.132 0.000 0.983 123 R CA -0.295 55.609 56.100 -0.326 0.000 0.887 123 R CB 1.846 31.959 30.300 -0.312 0.000 1.184 123 R HN 0.705 nan 8.270 nan 0.000 0.445 124 F N -0.521 119.469 119.950 0.066 0.000 2.842 124 F HA 0.428 4.955 4.527 0.000 0.000 0.319 124 F C -1.672 174.284 175.800 0.260 0.000 1.159 124 F CA -1.442 56.644 58.000 0.145 0.000 0.902 124 F CB 0.546 39.628 39.000 0.137 0.000 1.311 124 F HN 0.243 nan 8.300 nan 0.000 0.453 125 D N 0.814 121.517 120.400 0.505 0.000 2.294 125 D HA 0.599 5.239 4.640 0.000 0.000 0.250 125 D C -0.844 175.639 176.300 0.306 0.000 1.058 125 D CA -0.129 54.091 54.000 0.367 0.000 0.950 125 D CB 1.970 42.923 40.800 0.255 0.000 1.158 125 D HN 0.575 nan 8.370 nan 0.000 0.453 126 S N 0.121 115.926 115.700 0.174 0.000 2.513 126 S HA 0.329 4.799 4.470 0.000 0.000 0.299 126 S C -0.447 173.927 174.600 -0.376 0.000 1.087 126 S CA -0.849 57.251 58.200 -0.165 0.000 1.012 126 S CB 2.151 65.346 63.200 -0.008 0.000 1.044 126 S HN 0.428 nan 8.310 nan 0.000 0.485 127 E N 2.252 122.056 120.200 -0.660 0.000 2.155 127 E HA 0.369 4.719 4.350 0.000 0.000 0.264 127 E C -1.673 174.489 176.600 -0.731 0.000 0.886 127 E CA -0.460 55.616 56.400 -0.540 0.000 0.752 127 E CB 0.707 30.175 29.700 -0.387 0.000 1.133 127 E HN 0.598 nan 8.360 nan 0.000 0.414 128 Y N 1.878 121.814 120.300 -0.606 0.000 2.387 128 Y HA 0.378 4.928 4.550 0.000 0.000 0.330 128 Y C 0.128 175.804 175.900 -0.373 0.000 1.133 128 Y CA -0.423 57.379 58.100 -0.497 0.000 1.152 128 Y CB 2.364 40.441 38.460 -0.637 0.000 1.215 128 Y HN 0.331 nan 8.280 nan 0.000 0.466 129 T N 4.448 119.051 114.554 0.082 0.000 2.937 129 T HA 0.534 4.885 4.350 0.000 0.000 0.297 129 T C -0.741 174.107 174.700 0.246 0.000 0.991 129 T CA -0.562 61.593 62.100 0.092 0.000 0.990 129 T CB 0.464 69.336 68.868 0.007 0.000 0.991 129 T HN 0.356 nan 8.240 nan 0.000 0.440 130 I N 3.839 124.510 120.570 0.168 0.000 2.362 130 I HA 0.443 4.613 4.170 0.000 0.000 0.289 130 I C -0.837 175.377 176.117 0.163 0.000 0.994 130 I CA -1.020 60.404 61.300 0.208 0.000 1.158 130 I CB 1.585 39.736 38.000 0.252 0.000 1.315 130 I HN 0.329 nan 8.210 nan 0.000 0.451 131 L N 7.162 128.541 121.223 0.260 0.000 2.296 131 L HA 0.809 5.149 4.340 0.000 0.000 0.286 131 L C -0.321 176.692 176.870 0.239 0.000 1.023 131 L CA -0.148 54.837 54.840 0.242 0.000 0.812 131 L CB 1.340 43.522 42.059 0.204 0.000 1.223 131 L HN 0.672 nan 8.230 nan 0.000 0.421 132 A N 3.050 126.037 122.820 0.279 0.000 2.318 132 A HA 0.783 5.103 4.320 0.000 0.000 0.317 132 A C -0.420 177.213 177.584 0.082 0.000 1.159 132 A CA -0.127 51.998 52.037 0.146 0.000 0.799 132 A CB 0.861 19.921 19.000 0.100 0.000 1.194 132 A HN 0.770 nan 8.150 nan 0.000 0.479 133 T N -0.091 114.482 114.554 0.031 0.000 2.841 133 T HA 0.778 5.128 4.350 0.000 0.000 0.283 133 T C -0.005 174.693 174.700 -0.004 0.000 1.000 133 T CA -0.067 62.045 62.100 0.019 0.000 0.977 133 T CB 1.618 70.496 68.868 0.017 0.000 0.979 133 T HN 1.425 nan 8.240 nan 0.000 0.446 134 A N 1.952 124.772 122.820 -0.000 0.000 2.271 134 A HA 0.865 5.185 4.320 0.000 0.000 0.288 134 A C 0.312 177.889 177.584 -0.011 0.000 1.094 134 A CA -0.721 51.311 52.037 -0.007 0.000 0.828 134 A CB 0.846 19.849 19.000 0.005 0.000 1.091 134 A HN 1.376 nan 8.150 nan 0.000 0.493 135 S N -0.398 115.292 115.700 -0.016 0.000 2.543 135 S HA 0.499 4.969 4.470 0.000 0.000 0.273 135 S C -1.564 173.022 174.600 -0.023 0.000 1.152 135 S CA -0.462 57.724 58.200 -0.023 0.000 0.910 135 S CB 1.312 64.496 63.200 -0.027 0.000 1.105 135 S HN 0.629 nan 8.310 nan 0.000 0.465 136 Q N 3.870 123.649 119.800 -0.036 0.000 2.907 136 Q HA 0.364 4.704 4.340 0.000 0.000 0.262 136 Q C -1.551 174.418 176.000 -0.053 0.000 0.997 136 Q CA -1.732 54.044 55.803 -0.045 0.000 0.797 136 Q CB 1.383 30.059 28.738 -0.104 0.000 1.228 136 Q HN 0.569 nan 8.270 nan 0.000 0.466 137 P HA -0.213 nan 4.420 nan 0.000 0.217 137 P C -0.614 176.661 177.300 -0.041 0.000 1.151 137 P CA 1.431 64.508 63.100 -0.038 0.000 0.849 137 P CB 0.342 32.023 31.700 -0.032 0.000 0.787 138 D N -1.998 118.376 120.400 -0.043 0.000 2.527 138 D HA 0.282 4.922 4.640 0.000 0.000 0.233 138 D C -0.785 175.477 176.300 -0.064 0.000 1.063 138 D CA -1.012 52.960 54.000 -0.045 0.000 0.880 138 D CB 0.771 41.551 40.800 -0.033 0.000 1.457 138 D HN -0.172 nan 8.370 nan 0.000 0.475 139 S N 0.014 115.675 115.700 -0.065 0.000 4.474 139 S HA 0.172 4.642 4.470 0.000 0.000 0.535 139 S C -0.490 174.026 174.600 -0.140 0.000 1.029 139 S CA 0.438 58.587 58.200 -0.085 0.000 0.913 139 S CB -1.020 62.148 63.200 -0.053 0.000 1.054 139 S HN 0.841 nan 8.310 nan 0.000 0.442 140 A N 5.390 128.063 122.820 -0.245 0.000 2.488 140 A HA 0.618 4.938 4.320 0.000 0.000 0.298 140 A C 0.474 177.813 177.584 -0.410 0.000 1.044 140 A CA -0.843 50.875 52.037 -0.531 0.000 0.693 140 A CB 1.034 19.494 19.000 -0.901 0.000 1.272 140 A HN 0.748 nan 8.150 nan 0.000 0.402 141 N N 0.089 118.556 118.700 -0.389 0.000 2.463 141 N HA 0.136 4.876 4.740 0.000 0.000 0.181 141 N C -0.318 175.195 175.510 0.004 0.000 1.078 141 N CA 1.486 54.472 53.050 -0.107 0.000 0.902 141 N CB -0.152 38.391 38.487 0.093 0.000 0.970 141 N HN 0.780 nan 8.380 nan 0.000 0.451 142 Y N -3.581 116.617 120.300 -0.171 0.000 2.779 142 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 142 Y C -0.939 174.881 175.900 -0.133 0.000 1.252 142 Y CA -1.437 56.601 58.100 -0.103 0.000 1.072 142 Y CB 0.559 39.004 38.460 -0.024 0.000 1.343 142 Y HN -0.272 nan 8.280 nan 0.000 0.450 143 S N 1.523 117.321 115.700 0.163 0.000 2.442 143 S HA 0.660 5.130 4.470 0.000 0.000 0.297 143 S C -0.745 174.050 174.600 0.326 0.000 1.131 143 S CA -0.406 57.864 58.200 0.117 0.000 1.092 143 S CB 0.090 63.330 63.200 0.066 0.000 0.998 143 S HN 0.812 nan 8.310 nan 0.000 0.478 144 S N 4.579 120.476 115.700 0.327 0.000 2.601 144 S HA 0.355 4.825 4.470 0.000 0.000 0.271 144 S C -0.312 174.378 174.600 0.151 0.000 1.305 144 S CA -1.052 57.344 58.200 0.326 0.000 1.022 144 S CB 0.313 63.694 63.200 0.302 0.000 0.940 144 S HN 0.807 nan 8.310 nan 0.000 0.525 145 N N 2.208 120.970 118.700 0.103 0.000 2.719 145 N HA 0.259 4.999 4.740 0.000 0.000 0.243 145 N C -0.797 174.735 175.510 0.036 0.000 1.104 145 N CA -0.101 52.983 53.050 0.056 0.000 0.981 145 N CB 0.088 38.598 38.487 0.039 0.000 1.290 145 N HN 0.489 nan 8.380 nan 0.000 0.513 146 L N 0.773 122.009 121.223 0.021 0.000 2.399 146 L HA 0.482 4.822 4.340 0.000 0.000 0.266 146 L C 0.241 177.095 176.870 -0.027 0.000 1.114 146 L CA -1.019 53.816 54.840 -0.008 0.000 0.804 146 L CB 1.221 43.263 42.059 -0.029 0.000 1.146 146 L HN 0.023 nan 8.230 nan 0.000 0.451 147 V N 2.898 122.798 119.914 -0.023 0.000 2.448 147 V HA 0.347 4.467 4.120 0.000 0.000 0.295 147 V C 0.092 176.136 176.094 -0.084 0.000 1.025 147 V CA -0.620 61.663 62.300 -0.028 0.000 0.859 147 V CB 2.063 33.929 31.823 0.072 0.000 0.988 147 V HN 0.420 nan 8.190 nan 0.000 0.431 148 V N 4.658 124.405 119.914 -0.279 0.000 2.644 148 V HA 0.440 4.560 4.120 0.000 0.000 0.295 148 V C -0.038 175.913 176.094 -0.238 0.000 1.053 148 V CA -0.435 61.667 62.300 -0.329 0.000 0.987 148 V CB 1.613 33.029 31.823 -0.679 0.000 1.006 148 V HN 0.931 nan 8.190 nan 0.000 0.472 149 Q N 2.462 122.175 119.800 -0.146 0.000 2.325 149 Q HA 0.696 5.036 4.340 0.000 0.000 0.270 149 Q C -0.947 175.046 176.000 -0.011 0.000 1.020 149 Q CA -0.651 54.968 55.803 -0.307 0.000 0.785 149 Q CB 1.784 30.256 28.738 -0.443 0.000 1.259 149 Q HN 0.907 nan 8.270 nan 0.000 0.452 150 A N 5.233 128.067 122.820 0.023 0.000 2.273 150 A HA 0.618 4.939 4.320 0.000 0.000 0.315 150 A C -0.917 176.600 177.584 -0.111 0.000 1.256 150 A CA -0.635 51.429 52.037 0.045 0.000 0.851 150 A CB 0.783 19.958 19.000 0.293 0.000 1.172 150 A HN 0.879 nan 8.150 nan 0.000 0.508 151 M N 3.607 123.121 119.600 -0.143 0.000 2.311 151 M HA 0.477 4.957 4.480 0.000 0.000 0.325 151 M C -1.598 174.606 176.300 -0.161 0.000 1.061 151 M CA -0.672 54.533 55.300 -0.158 0.000 0.957 151 M CB 1.434 33.912 32.600 -0.203 0.000 1.646 151 M HN 0.742 nan 8.290 nan 0.000 0.434 152 Y N 5.017 125.174 120.300 -0.238 0.000 2.393 152 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 152 Y C -1.206 174.563 175.900 -0.218 0.000 1.029 152 Y CA -0.764 57.205 58.100 -0.218 0.000 1.239 152 Y CB 0.839 39.198 38.460 -0.170 0.000 1.170 152 Y HN 0.461 nan 8.280 nan 0.000 0.515 153 V N 9.491 129.015 119.914 -0.650 0.000 2.257 153 V HA 0.260 4.380 4.120 0.000 0.000 0.269 153 V C -2.247 173.359 176.094 -0.814 0.000 1.040 153 V CA -1.989 59.925 62.300 -0.642 0.000 0.813 153 V CB 0.362 31.935 31.823 -0.417 0.000 1.065 153 V HN 0.730 nan 8.190 nan 0.000 0.457 154 P HA 0.222 nan 4.420 nan 0.000 0.270 154 P C -2.632 174.448 177.300 -0.367 0.000 1.223 154 P CA -1.447 61.227 63.100 -0.710 0.000 0.785 154 P CB -0.152 31.242 31.700 -0.509 0.000 0.923 155 P HA 0.069 nan 4.420 nan 0.000 0.262 155 P C 0.927 178.129 177.300 -0.163 0.000 1.199 155 P CA 1.459 64.445 63.100 -0.191 0.000 0.763 155 P CB -0.177 31.297 31.700 -0.378 0.000 0.790 156 G N 2.166 110.898 108.800 -0.114 0.000 2.238 156 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 156 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 156 G C 0.369 175.201 174.900 -0.113 0.000 0.996 156 G CA -0.061 44.981 45.100 -0.098 0.000 0.632 156 G HN 0.824 nan 8.290 nan 0.000 0.503 157 A N 1.745 124.468 122.820 -0.162 0.000 2.340 157 A HA 0.705 5.025 4.320 0.000 0.000 0.268 157 A C -1.465 176.017 177.584 -0.170 0.000 1.100 157 A CA -0.650 51.279 52.037 -0.180 0.000 0.803 157 A CB 0.246 19.092 19.000 -0.258 0.000 1.043 157 A HN 0.316 nan 8.150 nan 0.000 0.488 158 P HA 0.095 nan 4.420 nan 0.000 0.271 158 P C -0.798 176.350 177.300 -0.254 0.000 1.226 158 P CA -0.089 62.922 63.100 -0.148 0.000 0.765 158 P CB 0.271 31.928 31.700 -0.072 0.000 0.835 159 N N 4.365 122.947 118.700 -0.198 0.000 2.530 159 N HA 0.238 4.978 4.740 0.000 0.000 0.273 159 N C -2.262 173.069 175.510 -0.299 0.000 1.173 159 N CA -1.172 51.741 53.050 -0.229 0.000 0.967 159 N CB -0.328 38.101 38.487 -0.098 0.000 1.109 159 N HN 0.328 nan 8.380 nan 0.000 0.453 160 P HA 0.093 nan 4.420 nan 0.000 0.271 160 P C -0.238 176.917 177.300 -0.241 0.000 1.218 160 P CA 0.027 62.761 63.100 -0.610 0.000 0.780 160 P CB 0.951 31.999 31.700 -1.088 0.000 0.901 161 K N 0.625 120.947 120.400 -0.131 0.000 2.424 161 K HA 0.157 4.477 4.320 0.000 0.000 0.198 161 K C 0.171 176.931 176.600 0.267 0.000 1.190 161 K CA 0.365 56.738 56.287 0.144 0.000 0.935 161 K CB 0.677 33.215 32.500 0.063 0.000 1.087 161 K HN 0.509 nan 8.250 nan 0.000 0.524 162 E N 0.319 120.578 120.200 0.097 0.000 2.288 162 E HA 0.074 4.424 4.350 0.000 0.000 0.268 162 E C -0.145 176.651 176.600 0.327 0.000 0.885 162 E CA -0.675 55.869 56.400 0.240 0.000 0.767 162 E CB 1.035 30.703 29.700 -0.054 0.000 1.220 162 E HN 0.182 nan 8.360 nan 0.000 0.427 163 W N 2.771 124.425 121.300 0.589 0.000 2.424 163 W HA -0.115 4.545 4.660 0.000 0.000 0.264 163 W C -0.119 176.256 176.519 -0.240 0.000 1.229 163 W CA 0.982 58.394 57.345 0.112 0.000 1.208 163 W CB 0.044 29.567 29.460 0.105 0.000 1.127 163 W HN 0.406 nan 8.180 nan 0.000 0.588 164 D N 1.143 120.996 120.400 -0.911 0.000 2.804 164 D HA 0.094 4.734 4.640 0.000 0.000 0.308 164 D C -0.476 175.684 176.300 -0.234 0.000 1.371 164 D CA -0.305 53.151 54.000 -0.905 0.000 0.823 164 D CB -0.228 39.745 40.800 -1.379 0.000 1.126 164 D HN -0.241 nan 8.370 nan 0.000 0.467 165 D N -0.541 119.909 120.400 0.084 0.000 2.335 165 D HA -0.110 4.530 4.640 0.000 0.000 0.236 165 D C 1.457 177.773 176.300 0.026 0.000 1.297 165 D CA 0.019 54.040 54.000 0.034 0.000 0.906 165 D CB 0.399 41.079 40.800 -0.200 0.000 1.164 165 D HN 0.296 nan 8.370 nan 0.000 0.469 166 Y N -1.879 118.403 120.300 -0.030 0.000 2.457 166 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 166 Y C 2.056 177.912 175.900 -0.073 0.000 1.125 166 Y CA 1.176 59.254 58.100 -0.037 0.000 1.254 166 Y CB -1.445 36.984 38.460 -0.053 0.000 1.012 166 Y HN 0.290 nan 8.280 nan 0.000 0.555 167 T N -3.252 110.629 114.554 -1.122 0.000 2.849 167 T HA -0.263 4.087 4.350 0.000 0.000 0.270 167 T C 1.072 175.397 174.700 -0.624 0.000 1.066 167 T CA 1.365 62.875 62.100 -0.983 0.000 1.130 167 T CB -1.038 67.156 68.868 -1.124 0.000 0.864 167 T HN 0.591 nan 8.240 nan 0.000 0.481 168 W N 1.968 123.085 121.300 -0.306 0.000 2.961 168 W HA 0.280 4.940 4.660 0.000 0.000 0.240 168 W C 2.476 178.956 176.519 -0.065 0.000 1.305 168 W CA -0.393 56.845 57.345 -0.178 0.000 1.465 168 W CB -0.423 28.939 29.460 -0.164 0.000 1.135 168 W HN 0.338 nan 8.180 nan 0.000 0.688 169 Q N 0.038 119.880 119.800 0.069 0.000 2.170 169 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 169 Q C 1.518 177.564 176.000 0.077 0.000 0.976 169 Q CA 1.375 57.230 55.803 0.086 0.000 0.858 169 Q CB -0.336 28.440 28.738 0.063 0.000 0.907 169 Q HN 0.037 nan 8.270 nan 0.000 0.433 170 S N -1.125 114.576 115.700 0.003 0.000 3.559 170 S HA -0.289 4.181 4.470 0.000 0.000 0.369 170 S C 0.859 175.469 174.600 0.016 0.000 0.987 170 S CA 0.173 58.366 58.200 -0.012 0.000 1.187 170 S CB -0.995 62.234 63.200 0.048 0.000 0.914 170 S HN 0.590 nan 8.310 nan 0.000 0.480 171 A N 0.040 122.864 122.820 0.006 0.000 1.972 171 A HA 0.017 4.337 4.320 0.000 0.000 0.219 171 A C 2.187 179.774 177.584 0.005 0.000 1.169 171 A CA 2.088 54.134 52.037 0.014 0.000 0.635 171 A CB -0.342 18.666 19.000 0.014 0.000 0.810 171 A HN 0.736 nan 8.150 nan 0.000 0.446 172 S N -1.085 114.606 115.700 -0.015 0.000 2.619 172 S HA 0.123 4.593 4.470 0.000 0.000 0.238 172 S C 0.309 174.894 174.600 -0.024 0.000 1.068 172 S CA -0.616 57.574 58.200 -0.017 0.000 0.926 172 S CB -0.020 63.164 63.200 -0.028 0.000 0.864 172 S HN 0.527 nan 8.310 nan 0.000 0.493 173 N N 3.332 121.999 118.700 -0.055 0.000 2.518 173 N HA 0.253 4.993 4.740 0.000 0.000 0.266 173 N C -2.650 172.851 175.510 -0.015 0.000 1.196 173 N CA -1.022 51.988 53.050 -0.067 0.000 0.947 173 N CB 0.235 38.631 38.487 -0.153 0.000 1.098 173 N HN 0.224 nan 8.380 nan 0.000 0.450 174 P HA 0.256 nan 4.420 nan 0.000 0.286 174 P C -1.006 176.276 177.300 -0.030 0.000 1.261 174 P CA -0.418 62.690 63.100 0.013 0.000 0.821 174 P CB 1.048 32.760 31.700 0.021 0.000 1.013 175 S N 0.538 116.217 115.700 -0.036 0.000 2.570 175 S HA 0.657 5.127 4.470 0.000 0.000 0.270 175 S C -0.602 173.957 174.600 -0.069 0.000 1.149 175 S CA -0.761 57.378 58.200 -0.101 0.000 0.837 175 S CB 1.048 64.174 63.200 -0.125 0.000 1.124 175 S HN 0.302 nan 8.310 nan 0.000 0.465 176 V N -0.331 119.508 119.914 -0.125 0.000 2.715 176 V HA 0.793 4.913 4.120 0.000 0.000 0.310 176 V C -1.359 174.764 176.094 0.049 0.000 1.054 176 V CA -0.911 61.425 62.300 0.060 0.000 0.928 176 V CB 0.934 32.800 31.823 0.072 0.000 1.007 176 V HN 0.833 nan 8.190 nan 0.000 0.437 177 F N 4.281 124.388 119.950 0.261 0.000 2.477 177 F HA 0.837 5.364 4.527 0.000 0.000 0.335 177 F C -0.385 175.627 175.800 0.353 0.000 1.130 177 F CA -0.651 57.496 58.000 0.244 0.000 0.948 177 F CB 1.721 40.800 39.000 0.132 0.000 1.154 177 F HN 0.643 nan 8.300 nan 0.000 0.439 178 F N -0.044 120.036 119.950 0.217 0.000 2.645 178 F HA 0.673 5.200 4.527 0.000 0.000 0.310 178 F C -1.091 174.792 175.800 0.138 0.000 1.102 178 F CA -1.914 56.185 58.000 0.165 0.000 0.952 178 F CB 1.139 40.226 39.000 0.145 0.000 1.326 178 F HN 0.138 nan 8.300 nan 0.000 0.456 179 K N 1.690 122.192 120.400 0.169 0.000 2.295 179 K HA 0.461 4.781 4.320 0.000 0.000 0.270 179 K C -0.631 175.974 176.600 0.007 0.000 1.011 179 K CA -0.736 55.580 56.287 0.049 0.000 0.953 179 K CB 1.629 34.188 32.500 0.098 0.000 0.956 179 K HN 0.533 nan 8.250 nan 0.000 0.477 180 V N 1.802 121.685 119.914 -0.051 0.000 2.715 180 V HA 0.131 4.251 4.120 0.000 0.000 0.299 180 V C 1.414 177.539 176.094 0.051 0.000 1.054 180 V CA 1.400 63.684 62.300 -0.027 0.000 1.077 180 V CB 0.645 32.445 31.823 -0.040 0.000 0.972 180 V HN 1.168 nan 8.190 nan 0.000 0.484 181 G N 3.380 112.230 108.800 0.083 0.000 2.234 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.235 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.235 181 G C 0.013 174.981 174.900 0.113 0.000 0.997 181 G CA 0.190 45.339 45.100 0.081 0.000 0.623 181 G HN 0.648 nan 8.290 nan 0.000 0.514 182 D N -0.417 120.091 120.400 0.179 0.000 2.564 182 D HA 0.730 5.370 4.640 0.000 0.000 0.273 182 D C 0.211 176.679 176.300 0.280 0.000 1.192 182 D CA 0.434 54.562 54.000 0.213 0.000 1.080 182 D CB 1.288 42.237 40.800 0.249 0.000 1.160 182 D HN 0.092 nan 8.370 nan 0.000 0.607 183 T N -0.896 113.766 114.554 0.180 0.000 2.907 183 T HA 0.502 4.852 4.350 0.000 0.000 0.292 183 T C -1.048 173.532 174.700 -0.200 0.000 1.043 183 T CA -0.489 61.630 62.100 0.032 0.000 1.003 183 T CB 1.115 69.983 68.868 0.001 0.000 1.084 183 T HN 0.134 nan 8.240 nan 0.000 0.483 184 S N 1.688 117.084 115.700 -0.507 0.000 2.472 184 S HA 0.800 5.270 4.470 0.000 0.000 0.303 184 S C -0.879 173.681 174.600 -0.067 0.000 1.099 184 S CA -0.752 57.121 58.200 -0.545 0.000 1.077 184 S CB 0.838 63.314 63.200 -1.206 0.000 1.031 184 S HN 0.737 nan 8.310 nan 0.000 0.487 185 R N 3.036 123.600 120.500 0.106 0.000 2.548 185 R HA 0.702 5.042 4.340 0.000 0.000 0.280 185 R C -1.737 174.755 176.300 0.320 0.000 1.061 185 R CA -0.532 55.656 56.100 0.147 0.000 0.915 185 R CB 0.791 31.107 30.300 0.027 0.000 1.210 185 R HN 0.632 nan 8.270 nan 0.000 0.442 186 F N 0.119 120.097 119.950 0.047 0.000 2.770 186 F HA 0.646 5.173 4.527 0.000 0.000 0.313 186 F C -1.489 174.369 175.800 0.096 0.000 1.154 186 F CA -1.003 57.037 58.000 0.066 0.000 0.923 186 F CB 0.848 39.893 39.000 0.074 0.000 1.301 186 F HN 0.465 nan 8.300 nan 0.000 0.449 187 S N 0.378 116.114 115.700 0.059 0.000 2.607 187 S HA 0.936 5.406 4.470 0.000 0.000 0.303 187 S C -1.377 173.325 174.600 0.170 0.000 1.086 187 S CA -0.841 57.351 58.200 -0.013 0.000 0.995 187 S CB 1.981 65.172 63.200 -0.016 0.000 1.084 187 S HN 0.840 nan 8.310 nan 0.000 0.507 188 V N 2.696 122.709 119.914 0.166 0.000 2.588 188 V HA 0.559 4.679 4.120 0.000 0.000 0.304 188 V C -2.263 173.948 176.094 0.195 0.000 1.042 188 V CA -1.969 60.462 62.300 0.219 0.000 0.877 188 V CB 1.750 33.749 31.823 0.292 0.000 0.996 188 V HN 0.861 nan 8.190 nan 0.000 0.425 189 P HA 0.065 nan 4.420 nan 0.000 0.274 189 P C -0.772 176.645 177.300 0.197 0.000 1.246 189 P CA -0.351 62.858 63.100 0.181 0.000 0.795 189 P CB 0.617 32.397 31.700 0.133 0.000 1.006 190 Y N 2.129 122.489 120.300 0.099 0.000 2.770 190 Y HA 0.075 4.625 4.550 0.000 0.000 0.342 190 Y C 0.928 176.828 175.900 -0.000 0.000 1.221 190 Y CA 0.047 58.155 58.100 0.013 0.000 1.560 190 Y CB -0.242 38.145 38.460 -0.122 0.000 1.213 190 Y HN 0.137 nan 8.280 nan 0.000 0.525 191 V N 4.034 123.673 119.914 -0.457 0.000 3.444 191 V HA 0.460 4.580 4.120 0.000 0.000 0.308 191 V C 1.051 176.831 176.094 -0.524 0.000 1.371 191 V CA 0.043 62.114 62.300 -0.382 0.000 1.141 191 V CB -0.765 31.000 31.823 -0.096 0.000 1.037 191 V HN 0.941 nan 8.190 nan 0.000 0.433 192 G N 0.064 108.132 108.800 -1.221 0.000 2.544 192 G HA2 0.365 4.325 3.960 0.000 0.000 0.242 192 G HA3 0.365 4.325 3.960 0.000 0.000 0.242 192 G C 0.571 175.253 174.900 -0.364 0.000 1.247 192 G CA -0.364 44.353 45.100 -0.638 0.000 0.840 192 G HN 0.327 nan 8.290 nan 0.000 0.578 193 L N 0.824 121.963 121.223 -0.140 0.000 2.240 193 L HA 0.116 4.456 4.340 0.000 0.000 0.211 193 L C 2.102 178.943 176.870 -0.047 0.000 1.106 193 L CA 0.823 55.608 54.840 -0.090 0.000 0.793 193 L CB -0.485 41.532 42.059 -0.070 0.000 0.927 193 L HN 0.606 nan 8.230 nan 0.000 0.446 194 A N -0.740 122.070 122.820 -0.017 0.000 2.336 194 A HA 0.306 4.626 4.320 0.000 0.000 0.291 194 A C 1.391 178.999 177.584 0.041 0.000 1.266 194 A CA -0.131 51.898 52.037 -0.013 0.000 0.891 194 A CB 0.462 19.439 19.000 -0.038 0.000 1.366 194 A HN 0.025 nan 8.150 nan 0.000 0.507 195 S N -0.874 114.781 115.700 -0.075 0.000 2.522 195 S HA 0.397 4.867 4.470 0.000 0.000 0.227 195 S C 0.554 174.971 174.600 -0.305 0.000 0.986 195 S CA 0.830 58.939 58.200 -0.152 0.000 0.929 195 S CB -0.362 62.688 63.200 -0.251 0.000 0.769 195 S HN 1.257 nan 8.310 nan 0.000 0.529 196 A N 0.034 122.730 122.820 -0.206 0.000 2.610 196 A HA 0.668 4.988 4.320 0.000 0.000 0.291 196 A C -1.810 175.806 177.584 0.052 0.000 1.086 196 A CA -0.820 51.071 52.037 -0.244 0.000 0.677 196 A CB 0.482 19.331 19.000 -0.252 0.000 1.278 196 A HN 0.118 nan 8.150 nan 0.000 0.414 197 Y N 1.274 121.693 120.300 0.198 0.000 2.336 197 Y HA 0.279 4.829 4.550 0.000 0.000 0.331 197 Y C 1.055 177.086 175.900 0.219 0.000 1.211 197 Y CA -0.155 58.046 58.100 0.168 0.000 1.346 197 Y CB 0.759 39.263 38.460 0.073 0.000 1.271 197 Y HN 0.613 nan 8.280 nan 0.000 0.538 198 N N 1.305 120.212 118.700 0.345 0.000 2.438 198 N HA 0.145 4.885 4.740 0.000 0.000 0.282 198 N C -0.439 175.154 175.510 0.138 0.000 1.037 198 N CA -0.346 52.882 53.050 0.295 0.000 0.942 198 N CB 1.188 39.820 38.487 0.241 0.000 1.136 198 N HN 0.679 nan 8.380 nan 0.000 0.481 199 C N 2.199 121.557 119.300 0.096 0.000 2.533 199 C HA 0.260 4.720 4.460 0.000 0.000 0.272 199 C C 0.138 174.759 174.990 -0.616 0.000 1.371 199 C CA 0.207 59.127 59.018 -0.164 0.000 1.758 199 C CB -0.961 26.782 27.740 0.006 0.000 1.972 199 C HN 0.583 nan 8.230 nan 0.000 0.522 200 F N -1.437 118.533 119.950 0.034 0.000 2.599 200 F HA 0.517 5.044 4.527 0.000 0.000 0.311 200 F C -0.676 175.178 175.800 0.090 0.000 1.076 200 F CA -1.024 56.989 58.000 0.021 0.000 0.937 200 F CB 1.278 40.266 39.000 -0.021 0.000 1.282 200 F HN -0.092 nan 8.300 nan 0.000 0.460 201 Y N 1.803 122.125 120.300 0.037 0.000 2.287 201 Y HA 0.289 4.839 4.550 0.000 0.000 0.325 201 Y C -0.996 174.800 175.900 -0.173 0.000 1.139 201 Y CA -1.620 56.460 58.100 -0.033 0.000 1.167 201 Y CB 0.971 39.396 38.460 -0.058 0.000 1.158 201 Y HN 0.594 nan 8.280 nan 0.000 0.434 202 D N 3.912 124.066 120.400 -0.411 0.000 2.688 202 D HA 0.493 5.133 4.640 0.000 0.000 0.228 202 D C 0.150 176.109 176.300 -0.569 0.000 1.116 202 D CA 0.983 54.758 54.000 -0.375 0.000 1.023 202 D CB -0.306 40.453 40.800 -0.068 0.000 1.100 202 D HN 0.845 nan 8.370 nan 0.000 0.487 203 G N 0.295 108.434 108.800 -1.102 0.000 2.554 203 G HA2 0.458 4.418 3.960 0.000 0.000 0.306 203 G HA3 0.458 4.418 3.960 0.000 0.000 0.306 203 G C -1.739 172.753 174.900 -0.679 0.000 1.320 203 G CA -0.716 43.873 45.100 -0.853 0.000 0.800 203 G HN 0.124 nan 8.290 nan 0.000 0.481 204 Y N -1.010 119.359 120.300 0.115 0.000 2.698 204 Y HA 0.525 5.075 4.550 0.000 0.000 0.332 204 Y C 1.713 177.808 175.900 0.325 0.000 1.119 204 Y CA -0.153 58.095 58.100 0.247 0.000 1.109 204 Y CB 1.895 40.434 38.460 0.132 0.000 1.308 204 Y HN 0.590 nan 8.280 nan 0.000 0.499 205 S N -0.591 115.387 115.700 0.462 0.000 2.461 205 S HA 0.039 4.509 4.470 0.000 0.000 0.228 205 S C 0.049 174.917 174.600 0.446 0.000 1.005 205 S CA 1.248 59.683 58.200 0.391 0.000 0.942 205 S CB -0.621 62.784 63.200 0.341 0.000 0.776 205 S HN 0.863 nan 8.310 nan 0.000 0.514 206 H N -1.205 117.985 119.070 0.200 0.000 2.935 206 H HA 0.332 4.888 4.556 0.000 0.000 0.297 206 H C -2.266 173.114 175.328 0.085 0.000 1.423 206 H CA -0.938 55.186 56.048 0.126 0.000 1.161 206 H CB -0.358 29.453 29.762 0.081 0.000 1.841 206 H HN 0.004 nan 8.280 nan 0.000 0.506 207 D N 1.658 122.051 120.400 -0.012 0.000 2.498 207 D HA 0.096 4.736 4.640 0.000 0.000 0.229 207 D C -0.485 175.656 176.300 -0.264 0.000 1.188 207 D CA 0.661 54.576 54.000 -0.142 0.000 1.028 207 D CB 0.512 41.286 40.800 -0.044 0.000 1.087 207 D HN 0.384 nan 8.370 nan 0.000 0.510 208 D N 0.267 120.377 120.400 -0.483 0.000 2.646 208 D HA 0.257 4.897 4.640 0.000 0.000 0.245 208 D C 0.556 176.659 176.300 -0.327 0.000 1.099 208 D CA -0.803 52.945 54.000 -0.419 0.000 0.849 208 D CB 2.107 42.489 40.800 -0.697 0.000 1.448 208 D HN 0.135 nan 8.370 nan 0.000 0.489 209 A N 3.195 125.894 122.820 -0.202 0.000 2.121 209 A HA -0.103 4.217 4.320 0.000 0.000 0.218 209 A C 1.342 178.850 177.584 -0.126 0.000 1.154 209 A CA 1.213 53.149 52.037 -0.168 0.000 0.679 209 A CB 0.056 18.993 19.000 -0.105 0.000 0.795 209 A HN 0.587 nan 8.150 nan 0.000 0.458 210 E N -1.248 118.898 120.200 -0.090 0.000 2.485 210 E HA 0.068 4.418 4.350 0.000 0.000 0.213 210 E C 0.519 177.136 176.600 0.028 0.000 0.923 210 E CA 0.086 56.472 56.400 -0.023 0.000 1.054 210 E CB -0.341 29.359 29.700 0.001 0.000 1.077 210 E HN 0.346 nan 8.360 nan 0.000 0.509 211 T N 1.888 116.450 114.554 0.013 0.000 2.906 211 T HA -0.033 4.317 4.350 0.000 0.000 0.320 211 T C 0.459 175.310 174.700 0.252 0.000 1.088 211 T CA -0.025 62.150 62.100 0.126 0.000 1.120 211 T CB 0.495 69.418 68.868 0.092 0.000 1.000 211 T HN -0.141 nan 8.240 nan 0.000 0.550 212 Q N 1.690 121.636 119.800 0.243 0.000 2.432 212 Q HA 0.139 4.479 4.340 0.000 0.000 0.264 212 Q C -0.728 175.454 176.000 0.303 0.000 1.035 212 Q CA 0.363 56.310 55.803 0.240 0.000 0.908 212 Q CB 0.453 29.279 28.738 0.148 0.000 1.280 212 Q HN 0.758 nan 8.270 nan 0.000 0.455 213 Y N -0.555 119.759 120.300 0.024 0.000 2.429 213 Y HA 0.508 5.058 4.550 0.000 0.000 0.342 213 Y C 0.383 176.199 175.900 -0.140 0.000 1.004 213 Y CA 0.625 58.564 58.100 -0.270 0.000 1.075 213 Y CB 1.396 39.711 38.460 -0.242 0.000 1.214 213 Y HN 0.833 nan 8.280 nan 0.000 0.455 214 G N 3.848 112.195 108.800 -0.756 0.000 2.655 214 G HA2 -0.237 3.723 3.960 0.000 0.000 0.680 214 G HA3 -0.237 3.723 3.960 0.000 0.000 0.680 214 G C 0.375 175.256 174.900 -0.033 0.000 1.302 214 G CA -0.371 44.436 45.100 -0.489 0.000 0.872 214 G HN 1.456 nan 8.290 nan 0.000 0.540 215 I N -1.780 118.787 120.570 -0.005 0.000 2.800 215 I HA -0.072 4.098 4.170 0.000 0.000 0.266 215 I C 2.182 178.283 176.117 -0.027 0.000 1.249 215 I CA 2.148 63.452 61.300 0.007 0.000 1.458 215 I CB -0.952 37.015 38.000 -0.054 0.000 1.093 215 I HN 0.483 nan 8.210 nan 0.000 0.466 216 T N 1.849 116.389 114.554 -0.023 0.000 2.737 216 T HA -0.154 4.196 4.350 0.000 0.000 0.269 216 T C 1.912 176.606 174.700 -0.010 0.000 1.040 216 T CA 1.999 64.088 62.100 -0.018 0.000 1.142 216 T CB -0.503 68.365 68.868 -0.000 0.000 0.861 216 T HN 0.591 nan 8.240 nan 0.000 0.456 217 V N -1.632 118.294 119.914 0.021 0.000 3.406 217 V HA 0.239 4.359 4.120 0.000 0.000 0.263 217 V C 1.910 177.996 176.094 -0.014 0.000 1.172 217 V CA 0.666 62.986 62.300 0.034 0.000 1.140 217 V CB -0.568 31.328 31.823 0.120 0.000 0.784 217 V HN 0.191 nan 8.190 nan 0.000 0.467 218 L N 0.615 121.792 121.223 -0.077 0.000 2.269 218 L HA 0.408 4.748 4.340 0.000 0.000 0.200 218 L C 0.991 177.836 176.870 -0.043 0.000 1.069 218 L CA 1.000 55.760 54.840 -0.134 0.000 0.804 218 L CB -0.567 41.330 42.059 -0.270 0.000 0.987 218 L HN 0.338 nan 8.230 nan 0.000 0.468 219 N N 0.517 119.195 118.700 -0.037 0.000 2.739 219 N HA 0.024 4.764 4.740 0.000 0.000 0.266 219 N C -0.617 174.903 175.510 0.017 0.000 1.168 219 N CA 0.278 53.309 53.050 -0.031 0.000 1.055 219 N CB -0.616 37.824 38.487 -0.078 0.000 1.393 219 N HN 0.313 nan 8.380 nan 0.000 0.514 220 H N 2.402 121.423 119.070 -0.082 0.000 2.439 220 H HA 0.191 4.747 4.556 0.000 0.000 0.239 220 H C 0.241 175.522 175.328 -0.079 0.000 1.432 220 H CA -0.481 55.520 56.048 -0.080 0.000 1.373 220 H CB 0.410 30.134 29.762 -0.063 0.000 1.463 220 H HN 0.200 nan 8.280 nan 0.000 0.530 221 M N 2.897 122.516 119.600 0.031 0.000 2.475 221 M HA 0.201 4.681 4.480 0.000 0.000 0.261 221 M C 1.202 177.503 176.300 0.001 0.000 1.177 221 M CA 0.446 55.731 55.300 -0.024 0.000 0.979 221 M CB 0.105 32.661 32.600 -0.073 0.000 1.482 221 M HN 0.785 nan 8.290 nan 0.000 0.484 222 G N 1.982 110.784 108.800 0.003 0.000 2.562 222 G HA2 -0.226 3.734 3.960 0.000 0.000 0.250 222 G HA3 -0.226 3.734 3.960 0.000 0.000 0.250 222 G C -0.281 174.543 174.900 -0.127 0.000 1.269 222 G CA 0.015 45.068 45.100 -0.078 0.000 0.919 222 G HN 0.765 nan 8.290 nan 0.000 0.574 223 S N -1.684 113.912 115.700 -0.173 0.000 2.656 223 S HA 0.759 5.229 4.470 0.000 0.000 0.273 223 S C -0.516 174.012 174.600 -0.120 0.000 1.168 223 S CA 0.197 58.288 58.200 -0.182 0.000 0.817 223 S CB 1.772 64.890 63.200 -0.135 0.000 1.146 223 S HN 2.176 nan 8.310 nan 0.000 0.475 224 M N 0.927 120.481 119.600 -0.077 0.000 2.321 224 M HA 0.898 5.378 4.480 0.000 0.000 0.315 224 M C -0.653 175.464 176.300 -0.305 0.000 1.052 224 M CA -0.867 54.348 55.300 -0.143 0.000 0.936 224 M CB 1.798 34.347 32.600 -0.086 0.000 1.639 224 M HN 0.862 nan 8.290 nan 0.000 0.433 225 A N 3.682 126.313 122.820 -0.315 0.000 2.310 225 A HA 0.855 5.175 4.320 0.000 0.000 0.299 225 A C -1.393 176.113 177.584 -0.130 0.000 1.147 225 A CA -0.475 51.509 52.037 -0.089 0.000 0.818 225 A CB 0.292 19.249 19.000 -0.071 0.000 1.096 225 A HN 0.807 nan 8.150 nan 0.000 0.495 226 F N 0.871 121.121 119.950 0.500 0.000 2.546 226 F HA 0.798 5.325 4.527 0.000 0.000 0.320 226 F C 0.617 176.612 175.800 0.325 0.000 1.076 226 F CA -0.465 57.756 58.000 0.369 0.000 0.928 226 F CB 2.273 41.428 39.000 0.258 0.000 1.189 226 F HN 0.836 nan 8.300 nan 0.000 0.465 227 R N 1.027 121.674 120.500 0.245 0.000 2.733 227 R HA 0.742 5.082 4.340 0.000 0.000 0.272 227 R C -2.295 173.984 176.300 -0.036 0.000 1.029 227 R CA -0.904 55.200 56.100 0.007 0.000 0.888 227 R CB 1.466 31.432 30.300 -0.556 0.000 1.251 227 R HN 0.653 nan 8.270 nan 0.000 0.464 228 I N 2.615 123.164 120.570 -0.035 0.000 2.339 228 I HA 0.188 4.358 4.170 0.000 0.000 0.290 228 I C 1.052 177.188 176.117 0.031 0.000 0.994 228 I CA -0.878 60.393 61.300 -0.047 0.000 1.191 228 I CB 2.174 40.116 38.000 -0.096 0.000 1.343 228 I HN 0.542 nan 8.210 nan 0.000 0.458 229 V N 5.077 125.036 119.914 0.075 0.000 2.407 229 V HA -0.215 3.905 4.120 0.000 0.000 0.248 229 V C 0.865 177.096 176.094 0.229 0.000 1.055 229 V CA 1.236 63.651 62.300 0.191 0.000 1.049 229 V CB -1.013 30.922 31.823 0.187 0.000 0.662 229 V HN 0.762 nan 8.190 nan 0.000 0.455 230 N N 0.889 119.638 118.700 0.081 0.000 2.374 230 N HA 0.050 4.790 4.740 0.000 0.000 0.241 230 N C 0.203 175.690 175.510 -0.038 0.000 1.262 230 N CA 0.100 53.169 53.050 0.030 0.000 0.880 230 N CB 0.199 38.672 38.487 -0.024 0.000 1.105 230 N HN 0.309 nan 8.380 nan 0.000 0.438 231 E N 0.408 120.596 120.200 -0.020 0.000 2.376 231 E HA 0.030 4.380 4.350 0.000 0.000 0.254 231 E C -0.095 176.368 176.600 -0.227 0.000 1.213 231 E CA -0.257 56.084 56.400 -0.097 0.000 0.945 231 E CB 0.184 29.843 29.700 -0.069 0.000 1.057 231 E HN 0.713 nan 8.360 nan 0.000 0.479 232 H N -1.229 117.715 119.070 -0.211 0.000 2.615 232 H HA 0.269 4.826 4.556 0.000 0.000 0.363 232 H C -0.349 174.881 175.328 -0.163 0.000 1.148 232 H CA -0.313 55.599 56.048 -0.226 0.000 1.401 232 H CB 0.625 30.245 29.762 -0.236 0.000 1.461 232 H HN 0.099 nan 8.280 nan 0.000 0.588 233 D N 1.074 121.386 120.400 -0.147 0.000 2.549 233 D HA 0.029 4.669 4.640 0.000 0.000 0.270 233 D C 1.066 177.325 176.300 -0.068 0.000 1.181 233 D CA -0.594 53.305 54.000 -0.169 0.000 1.070 233 D CB 1.138 41.730 40.800 -0.347 0.000 1.154 233 D HN 0.875 nan 8.370 nan 0.000 0.602 234 E N -0.464 119.709 120.200 -0.045 0.000 2.051 234 E HA -0.134 4.216 4.350 0.000 0.000 0.192 234 E C 0.708 177.290 176.600 -0.030 0.000 0.991 234 E CA 0.905 57.321 56.400 0.027 0.000 0.799 234 E CB 0.090 29.841 29.700 0.085 0.000 0.748 234 E HN 0.485 nan 8.360 nan 0.000 0.449 235 H N -0.195 118.831 119.070 -0.072 0.000 2.490 235 H HA 0.345 4.901 4.556 0.000 0.000 0.354 235 H C -0.306 174.967 175.328 -0.092 0.000 1.365 235 H CA -0.419 55.566 56.048 -0.105 0.000 1.413 235 H CB 0.583 30.240 29.762 -0.176 0.000 1.631 235 H HN -0.137 nan 8.280 nan 0.000 0.607 236 K N 0.582 120.980 120.400 -0.002 0.000 2.182 236 K HA 0.291 4.611 4.320 0.000 0.000 0.262 236 K C -1.158 175.449 176.600 0.012 0.000 0.957 236 K CA -0.563 55.685 56.287 -0.065 0.000 0.842 236 K CB 1.233 33.699 32.500 -0.058 0.000 1.099 236 K HN 0.685 nan 8.250 nan 0.000 0.438 237 T N 4.157 118.683 114.554 -0.045 0.000 2.807 237 T HA 0.363 4.713 4.350 0.000 0.000 0.279 237 T C -0.984 173.691 174.700 -0.043 0.000 0.993 237 T CA -0.680 61.415 62.100 -0.008 0.000 0.970 237 T CB 0.878 69.743 68.868 -0.006 0.000 0.950 237 T HN 0.304 nan 8.240 nan 0.000 0.441 238 L N 3.952 125.155 121.223 -0.033 0.000 2.265 238 L HA 0.499 4.839 4.340 0.000 0.000 0.289 238 L C -0.419 176.425 176.870 -0.043 0.000 1.033 238 L CA -0.344 54.469 54.840 -0.044 0.000 0.814 238 L CB 1.306 43.340 42.059 -0.042 0.000 1.203 238 L HN 0.436 nan 8.230 nan 0.000 0.423 239 V N 4.091 123.974 119.914 -0.052 0.000 2.370 239 V HA 0.422 4.542 4.120 0.000 0.000 0.283 239 V C 0.088 176.141 176.094 -0.068 0.000 1.023 239 V CA -0.923 61.345 62.300 -0.053 0.000 0.857 239 V CB 1.668 33.456 31.823 -0.058 0.000 0.985 239 V HN 0.601 nan 8.190 nan 0.000 0.443 240 K N 4.899 125.259 120.400 -0.068 0.000 2.185 240 K HA 0.666 4.986 4.320 0.000 0.000 0.269 240 K C -1.059 175.474 176.600 -0.111 0.000 0.987 240 K CA -0.334 55.896 56.287 -0.096 0.000 0.865 240 K CB 1.103 33.555 32.500 -0.080 0.000 1.090 240 K HN 0.621 nan 8.250 nan 0.000 0.450 241 I N 4.511 124.964 120.570 -0.196 0.000 2.389 241 I HA 0.379 4.549 4.170 0.000 0.000 0.288 241 I C -0.311 175.634 176.117 -0.286 0.000 0.999 241 I CA -0.797 60.358 61.300 -0.243 0.000 1.129 241 I CB 1.773 39.483 38.000 -0.483 0.000 1.288 241 I HN 0.474 nan 8.210 nan 0.000 0.444 242 R N 5.026 125.433 120.500 -0.155 0.000 2.437 242 R HA 0.644 4.984 4.340 0.000 0.000 0.310 242 R C -1.230 174.968 176.300 -0.170 0.000 0.955 242 R CA -0.706 55.260 56.100 -0.223 0.000 0.851 242 R CB 2.388 32.629 30.300 -0.099 0.000 1.161 242 R HN 0.314 nan 8.270 nan 0.000 0.446 243 V N 4.565 124.274 119.914 -0.342 0.000 2.398 243 V HA 0.361 4.481 4.120 0.000 0.000 0.286 243 V C -0.866 175.058 176.094 -0.282 0.000 1.026 243 V CA -0.675 61.542 62.300 -0.138 0.000 0.868 243 V CB 0.939 32.660 31.823 -0.169 0.000 0.982 243 V HN 0.586 nan 8.190 nan 0.000 0.443 244 Y N 3.141 123.502 120.300 0.101 0.000 2.409 244 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 244 Y C 0.177 176.122 175.900 0.074 0.000 1.033 244 Y CA -0.646 57.491 58.100 0.060 0.000 1.094 244 Y CB 1.475 39.928 38.460 -0.011 0.000 1.210 244 Y HN 0.637 nan 8.280 nan 0.000 0.456 245 H N 3.837 122.920 119.070 0.021 0.000 2.529 245 H HA 0.558 5.114 4.556 0.000 0.000 0.348 245 H C -1.419 173.766 175.328 -0.237 0.000 1.079 245 H CA -0.959 54.955 56.048 -0.222 0.000 1.198 245 H CB 1.642 31.307 29.762 -0.162 0.000 1.521 245 H HN 0.848 nan 8.280 nan 0.000 0.514 246 R N 3.605 123.580 120.500 -0.875 0.000 2.532 246 R HA 0.621 4.961 4.340 0.000 0.000 0.297 246 R C -1.412 174.381 176.300 -0.845 0.000 0.984 246 R CA -0.694 55.040 56.100 -0.610 0.000 0.884 246 R CB 1.334 31.398 30.300 -0.393 0.000 1.182 246 R HN 0.644 nan 8.270 nan 0.000 0.442 247 A N 4.309 126.750 122.820 -0.632 0.000 2.310 247 A HA 0.522 4.842 4.320 0.000 0.000 0.299 247 A C -0.878 176.455 177.584 -0.418 0.000 1.147 247 A CA -0.553 51.092 52.037 -0.653 0.000 0.818 247 A CB 0.595 18.949 19.000 -1.077 0.000 1.096 247 A HN 0.822 nan 8.150 nan 0.000 0.495 248 K N 0.765 120.971 120.400 -0.324 0.000 2.502 248 K HA 0.591 4.911 4.320 0.000 0.000 0.257 248 K C -0.966 175.437 176.600 -0.328 0.000 0.938 248 K CA -0.883 55.161 56.287 -0.405 0.000 0.819 248 K CB 1.048 33.177 32.500 -0.618 0.000 1.333 248 K HN 0.860 nan 8.250 nan 0.000 0.434 249 H N -0.948 118.133 119.070 0.019 0.000 2.889 249 H HA -0.108 4.448 4.556 0.000 0.000 0.324 249 H C -0.734 174.632 175.328 0.063 0.000 1.274 249 H CA -0.023 56.045 56.048 0.032 0.000 1.176 249 H CB -1.563 28.228 29.762 0.049 0.000 1.479 249 H HN 0.327 nan 8.280 nan 0.000 0.438 250 V N 0.884 120.863 119.914 0.108 0.000 2.649 250 V HA 0.212 4.332 4.120 0.000 0.000 0.292 250 V C 0.776 176.835 176.094 -0.058 0.000 1.055 250 V CA 0.244 62.595 62.300 0.086 0.000 1.023 250 V CB 1.752 33.582 31.823 0.013 0.000 0.992 250 V HN 0.410 nan 8.190 nan 0.000 0.480 251 E N 1.887 122.006 120.200 -0.135 0.000 2.278 251 E HA 0.716 5.066 4.350 0.000 0.000 0.272 251 E C -0.968 175.227 176.600 -0.675 0.000 0.890 251 E CA -0.525 55.570 56.400 -0.507 0.000 0.770 251 E CB 2.194 31.568 29.700 -0.543 0.000 1.212 251 E HN 0.865 nan 8.360 nan 0.000 0.415 252 A N 3.566 125.837 122.820 -0.915 0.000 2.414 252 A HA 0.764 5.084 4.320 0.000 0.000 0.306 252 A C -1.596 175.649 177.584 -0.566 0.000 1.054 252 A CA -0.639 50.992 52.037 -0.678 0.000 0.724 252 A CB 1.313 19.594 19.000 -1.198 0.000 1.267 252 A HN 0.546 nan 8.150 nan 0.000 0.418 253 W N 1.350 122.721 121.300 0.118 0.000 2.950 253 W HA 0.457 5.117 4.660 0.000 0.000 0.340 253 W C -0.550 176.146 176.519 0.294 0.000 1.139 253 W CA -0.780 56.694 57.345 0.215 0.000 1.188 253 W CB 1.212 30.826 29.460 0.257 0.000 1.426 253 W HN 0.567 nan 8.180 nan 0.000 0.531 254 I N 1.585 122.440 120.570 0.475 0.000 7.772 254 I HA -0.213 3.957 4.170 0.000 0.000 0.126 254 I C -2.114 174.159 176.117 0.258 0.000 1.801 254 I CA -0.325 61.161 61.300 0.310 0.000 2.133 254 I CB -2.221 35.929 38.000 0.252 0.000 3.629 254 I HN -0.023 nan 8.210 nan 0.000 0.198 255 P HA 0.357 nan 4.420 nan 0.000 0.272 255 P C -0.099 177.204 177.300 0.005 0.000 1.223 255 P CA 0.012 63.177 63.100 0.108 0.000 0.784 255 P CB 1.107 32.857 31.700 0.083 0.000 0.923 256 R N 0.780 121.234 120.500 -0.076 0.000 2.885 256 R HA 0.797 5.137 4.340 0.000 0.000 0.260 256 R C -0.629 175.605 176.300 -0.109 0.000 1.107 256 R CA -1.302 54.735 56.100 -0.104 0.000 0.978 256 R CB 0.485 30.678 30.300 -0.179 0.000 1.227 256 R HN 0.336 nan 8.270 nan 0.000 0.473 257 A N 1.652 124.408 122.820 -0.107 0.000 2.520 257 A HA 0.333 4.653 4.320 0.000 0.000 0.245 257 A C -1.955 175.585 177.584 -0.072 0.000 1.072 257 A CA -0.935 51.051 52.037 -0.084 0.000 0.761 257 A CB -0.666 18.286 19.000 -0.080 0.000 1.004 257 A HN 0.473 nan 8.150 nan 0.000 0.499 258 P HA 0.156 nan 4.420 nan 0.000 0.270 258 P C 0.047 177.337 177.300 -0.017 0.000 1.223 258 P CA -0.299 62.787 63.100 -0.024 0.000 0.785 258 P CB 0.411 32.097 31.700 -0.024 0.000 0.923 259 R N 1.343 121.852 120.500 0.015 0.000 2.491 259 R HA 0.342 4.682 4.340 0.000 0.000 0.283 259 R C 0.682 176.929 176.300 -0.088 0.000 1.072 259 R CA 0.153 56.223 56.100 -0.049 0.000 1.048 259 R CB 0.299 30.538 30.300 -0.101 0.000 0.983 259 R HN 0.580 nan 8.270 nan 0.000 0.450 260 A N 5.655 128.396 122.820 -0.131 0.000 1.970 260 A HA 0.235 4.555 4.320 0.000 0.000 0.204 260 A C 0.446 177.933 177.584 -0.161 0.000 1.325 260 A CA 0.054 52.014 52.037 -0.128 0.000 0.767 260 A CB 0.151 19.073 19.000 -0.130 0.000 0.949 260 A HN 0.545 nan 8.150 nan 0.000 0.481 261 L N 1.472 122.559 121.223 -0.228 0.000 2.399 261 L HA 0.345 4.685 4.340 0.000 0.000 0.265 261 L C -2.152 174.588 176.870 -0.215 0.000 1.089 261 L CA -2.298 52.407 54.840 -0.224 0.000 0.802 261 L CB 0.795 42.642 42.059 -0.352 0.000 1.180 261 L HN 0.147 nan 8.230 nan 0.000 0.454 262 P HA 0.014 nan 4.420 nan 0.000 0.269 262 P C -1.232 176.039 177.300 -0.048 0.000 1.215 262 P CA 0.041 63.105 63.100 -0.059 0.000 0.780 262 P CB 0.353 32.071 31.700 0.030 0.000 0.898 263 Y N -0.085 120.264 120.300 0.081 0.000 2.298 263 Y HA 0.253 4.803 4.550 0.000 0.000 0.329 263 Y C 2.074 178.022 175.900 0.080 0.000 1.293 263 Y CA 0.543 58.696 58.100 0.089 0.000 1.388 263 Y CB 0.794 39.296 38.460 0.069 0.000 1.309 263 Y HN 0.428 nan 8.280 nan 0.000 0.544 264 T N -4.085 110.624 114.554 0.259 0.000 2.966 264 T HA 0.263 4.613 4.350 0.000 0.000 0.254 264 T C 0.159 174.934 174.700 0.126 0.000 0.961 264 T CA 0.210 62.404 62.100 0.156 0.000 0.915 264 T CB 0.260 69.196 68.868 0.115 0.000 1.186 264 T HN 0.432 nan 8.240 nan 0.000 0.505 265 S N -0.214 115.569 115.700 0.139 0.000 2.550 265 S HA 0.640 5.110 4.470 0.000 0.000 0.270 265 S C -1.229 173.408 174.600 0.062 0.000 1.145 265 S CA -0.942 57.312 58.200 0.089 0.000 0.852 265 S CB 1.169 64.415 63.200 0.077 0.000 1.119 265 S HN 0.387 nan 8.310 nan 0.000 0.465 266 I N 3.366 123.954 120.570 0.030 0.000 2.618 266 I HA 0.307 4.478 4.170 0.000 0.000 0.284 266 I C 1.705 177.817 176.117 -0.009 0.000 1.146 266 I CA 1.490 62.785 61.300 -0.007 0.000 1.425 266 I CB 0.352 38.355 38.000 0.006 0.000 1.383 266 I HN 1.126 nan 8.210 nan 0.000 0.562 267 G N 5.597 114.371 108.800 -0.044 0.000 2.458 267 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 267 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 267 G C 0.466 175.357 174.900 -0.015 0.000 1.113 267 G CA -0.285 44.786 45.100 -0.050 0.000 0.655 267 G HN 0.554 nan 8.290 nan 0.000 0.513 268 R N 1.047 121.573 120.500 0.044 0.000 2.560 268 R HA 0.541 4.881 4.340 0.000 0.000 0.270 268 R C 1.348 177.747 176.300 0.166 0.000 1.074 268 R CA 0.313 56.466 56.100 0.088 0.000 1.140 268 R CB -0.228 30.133 30.300 0.102 0.000 1.073 268 R HN 0.586 nan 8.270 nan 0.000 0.527 269 T N -2.624 112.047 114.554 0.194 0.000 3.107 269 T HA 0.047 4.397 4.350 0.000 0.000 0.249 269 T C 0.335 175.170 174.700 0.224 0.000 1.096 269 T CA -0.527 61.729 62.100 0.261 0.000 1.012 269 T CB -0.254 68.788 68.868 0.290 0.000 0.977 269 T HN 0.306 nan 8.240 nan 0.000 0.527 270 N N 3.178 121.973 118.700 0.158 0.000 2.292 270 N HA 0.161 4.901 4.740 0.000 0.000 0.242 270 N C -0.583 175.007 175.510 0.133 0.000 1.243 270 N CA 0.206 53.294 53.050 0.064 0.000 0.851 270 N CB 0.019 38.529 38.487 0.039 0.000 1.093 270 N HN 0.691 nan 8.380 nan 0.000 0.450 271 Y N -1.377 118.949 120.300 0.042 0.000 2.512 271 Y HA 0.655 5.205 4.550 0.000 0.000 0.348 271 Y C -2.667 173.247 175.900 0.023 0.000 0.990 271 Y CA -2.767 55.342 58.100 0.016 0.000 1.033 271 Y CB 0.276 38.725 38.460 -0.020 0.000 1.259 271 Y HN 0.376 nan 8.280 nan 0.000 0.461 272 P HA 0.091 nan 4.420 nan 0.000 0.268 272 P C -1.053 176.335 177.300 0.145 0.000 1.208 272 P CA -0.227 62.948 63.100 0.126 0.000 0.777 272 P CB 1.329 33.095 31.700 0.110 0.000 0.875 273 K N 1.406 121.847 120.400 0.068 0.000 2.168 273 K HA 0.097 4.418 4.320 0.000 0.000 0.258 273 K C 0.391 177.035 176.600 0.075 0.000 1.010 273 K CA -0.260 56.066 56.287 0.064 0.000 0.929 273 K CB -0.131 32.383 32.500 0.024 0.000 0.998 273 K HN 0.443 nan 8.250 nan 0.000 0.479 274 N N 0.138 118.882 118.700 0.073 0.000 2.705 274 N HA -0.210 4.530 4.740 0.000 0.000 0.255 274 N C -0.807 174.736 175.510 0.055 0.000 1.008 274 N CA 0.455 53.538 53.050 0.054 0.000 0.742 274 N CB -0.867 37.642 38.487 0.037 0.000 0.906 274 N HN 0.467 nan 8.380 nan 0.000 0.541 275 T N -0.233 114.365 114.554 0.072 0.000 2.899 275 T HA 0.169 4.519 4.350 0.000 0.000 0.284 275 T C 0.209 174.920 174.700 0.018 0.000 1.004 275 T CA -0.475 61.656 62.100 0.052 0.000 1.043 275 T CB 0.842 69.749 68.868 0.065 0.000 1.013 275 T HN 0.113 nan 8.240 nan 0.000 0.518 276 E N 2.538 122.741 120.200 0.004 0.000 2.349 276 E HA 0.265 4.615 4.350 0.000 0.000 0.265 276 E C -2.189 174.397 176.600 -0.024 0.000 1.064 276 E CA -1.696 54.701 56.400 -0.006 0.000 0.886 276 E CB 0.500 30.198 29.700 -0.004 0.000 1.036 276 E HN 0.462 nan 8.360 nan 0.000 0.413 277 P HA -0.085 nan 4.420 nan 0.000 0.265 277 P C 0.320 177.596 177.300 -0.039 0.000 1.193 277 P CA 0.173 63.253 63.100 -0.034 0.000 0.765 277 P CB 0.677 32.363 31.700 -0.024 0.000 0.823 278 V N 4.537 124.418 119.914 -0.054 0.000 2.992 278 V HA 0.108 4.228 4.120 0.000 0.000 0.250 278 V C 0.736 176.806 176.094 -0.041 0.000 1.090 278 V CA 0.588 62.856 62.300 -0.052 0.000 1.101 278 V CB -0.306 31.471 31.823 -0.076 0.000 0.743 278 V HN 0.318 nan 8.190 nan 0.000 0.468 279 I N 2.270 122.816 120.570 -0.040 0.000 2.416 279 I HA 0.196 4.366 4.170 0.000 0.000 0.288 279 I C 0.518 176.620 176.117 -0.024 0.000 1.051 279 I CA -0.049 61.231 61.300 -0.032 0.000 1.375 279 I CB 0.739 38.719 38.000 -0.033 0.000 1.407 279 I HN 0.148 nan 8.210 nan 0.000 0.516 280 K N 5.926 126.315 120.400 -0.019 0.000 2.485 280 K HA 0.048 4.369 4.320 0.000 0.000 0.277 280 K C -0.038 176.553 176.600 -0.016 0.000 0.990 280 K CA 0.026 56.304 56.287 -0.015 0.000 0.994 280 K CB 0.570 33.064 32.500 -0.011 0.000 0.906 280 K HN 0.457 nan 8.250 nan 0.000 0.488 281 K N 3.322 123.714 120.400 -0.014 0.000 2.185 281 K HA 0.138 4.458 4.320 0.000 0.000 0.269 281 K C -0.370 176.221 176.600 -0.014 0.000 0.987 281 K CA -0.627 55.651 56.287 -0.015 0.000 0.865 281 K CB 0.858 33.349 32.500 -0.014 0.000 1.090 281 K HN 0.399 nan 8.250 nan 0.000 0.450 282 R N 3.130 123.619 120.500 -0.018 0.000 2.570 282 R HA -0.038 4.302 4.340 0.000 0.000 0.277 282 R C 0.290 176.580 176.300 -0.017 0.000 1.039 282 R CA 0.194 56.282 56.100 -0.019 0.000 1.065 282 R CB 0.515 30.798 30.300 -0.028 0.000 0.964 282 R HN 0.550 nan 8.270 nan 0.000 0.428 283 K N 2.852 123.244 120.400 -0.014 0.000 2.751 283 K HA 0.125 4.445 4.320 0.000 0.000 0.252 283 K C -0.088 176.503 176.600 -0.016 0.000 1.277 283 K CA 0.253 56.533 56.287 -0.011 0.000 1.226 283 K CB -0.284 32.213 32.500 -0.006 0.000 1.658 283 K HN 0.851 nan 8.250 nan 0.000 0.303 284 G N 1.261 110.048 108.800 -0.022 0.000 2.288 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.227 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.227 284 G C -1.410 173.466 174.900 -0.040 0.000 1.339 284 G CA -0.837 44.245 45.100 -0.029 0.000 1.057 284 G HN 0.386 nan 8.290 nan 0.000 0.470 285 D N -0.454 119.913 120.400 -0.055 0.000 2.384 285 D HA 0.319 4.959 4.640 0.000 0.000 0.244 285 D C 1.481 177.734 176.300 -0.079 0.000 1.251 285 D CA -0.183 53.777 54.000 -0.067 0.000 0.961 285 D CB 1.201 41.949 40.800 -0.086 0.000 1.116 285 D HN 0.361 nan 8.370 nan 0.000 0.484 286 I N 0.055 120.578 120.570 -0.078 0.000 3.578 286 I HA -0.079 4.091 4.170 0.000 0.000 0.295 286 I C 1.038 177.082 176.117 -0.122 0.000 1.280 286 I CA 0.560 61.812 61.300 -0.079 0.000 1.347 286 I CB 0.198 38.163 38.000 -0.058 0.000 1.051 286 I HN 0.131 nan 8.210 nan 0.000 0.460 287 K N 0.228 120.535 120.400 -0.156 0.000 2.367 287 K HA 0.206 4.526 4.320 0.000 0.000 0.194 287 K C 0.617 176.959 176.600 -0.431 0.000 1.027 287 K CA -0.079 56.058 56.287 -0.250 0.000 1.075 287 K CB 0.379 32.768 32.500 -0.185 0.000 0.845 287 K HN 0.095 nan 8.250 nan 0.000 0.529 288 S N 0.738 116.260 115.700 -0.296 0.000 2.572 288 S HA 0.165 4.635 4.470 0.000 0.000 0.279 288 S C -0.170 174.235 174.600 -0.326 0.000 1.341 288 S CA -0.317 57.715 58.200 -0.281 0.000 1.043 288 S CB 0.215 63.344 63.200 -0.118 0.000 0.887 288 S HN 0.098 nan 8.310 nan 0.000 0.516 289 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758