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 1nom_1_A DATA FIRST_RESID 91 DATA SEQUENCE DDTSSSINFL TRVTGIGPSA ARKLVDEGIK TLEDLRKNED KLNHHQRIGL DATA SEQUENCE KYFEDFEKRI PREEMLQMQD IVLNEVKKLD PEYIATVCGS FRRGAESSGD DATA SEQUENCE MDVLLTHPNF TSESSKQPKL LHRVVEQLQK VRFITDTLSK GETKFMGVCQ DATA SEQUENCE LPSENXXXEY PHRRIDIRLI PKDQYYCGVL YFTGSDIFNK NMRAHALEKG DATA SEQUENCE FTINEYTIRP LGVTGVAGEP LPVDSEQDIF DYIQWRYREP KDRSE 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.308 176.300 0.013 0.000 2.045 91 D CA 0.000 54.007 54.000 0.011 0.000 0.868 91 D CB 0.000 40.804 40.800 0.007 0.000 0.688 92 D N -1.409 118.996 120.400 0.008 0.000 2.389 92 D HA 0.117 4.760 4.640 0.004 0.000 0.221 92 D C 1.759 178.061 176.300 0.003 0.000 0.974 92 D CA 2.570 56.573 54.000 0.005 0.000 0.923 92 D CB -0.264 40.535 40.800 -0.002 0.000 0.892 92 D HN 0.493 nan 8.370 nan 0.000 0.518 93 T N -1.709 112.848 114.554 0.006 0.000 3.021 93 T HA 0.032 4.385 4.350 0.004 0.000 0.245 93 T C 2.266 176.977 174.700 0.020 0.000 1.028 93 T CA 1.407 63.511 62.100 0.006 0.000 1.139 93 T CB -0.130 68.740 68.868 0.002 0.000 0.884 93 T HN 0.327 nan 8.240 nan 0.000 0.457 94 S N 0.561 116.275 115.700 0.023 0.000 2.419 94 S HA -0.078 4.394 4.470 0.004 0.000 0.233 94 S C 2.256 176.883 174.600 0.045 0.000 1.016 94 S CA 1.722 59.941 58.200 0.030 0.000 0.974 94 S CB -0.652 62.563 63.200 0.025 0.000 0.786 94 S HN 0.523 nan 8.310 nan 0.000 0.492 95 S N 0.235 115.960 115.700 0.043 0.000 2.400 95 S HA -0.071 4.401 4.470 0.004 0.000 0.232 95 S C 2.022 176.675 174.600 0.088 0.000 1.025 95 S CA 1.875 60.110 58.200 0.058 0.000 0.993 95 S CB -0.568 62.653 63.200 0.036 0.000 0.808 95 S HN 0.593 nan 8.310 nan 0.000 0.478 96 S N 0.898 116.636 115.700 0.063 0.000 2.377 96 S HA 0.184 4.656 4.470 0.004 0.000 0.223 96 S C 1.739 176.412 174.600 0.121 0.000 1.030 96 S CA 0.938 59.185 58.200 0.077 0.000 0.970 96 S CB -0.342 62.870 63.200 0.019 0.000 0.830 96 S HN 0.519 nan 8.310 nan 0.000 0.473 97 I N 2.249 122.868 120.570 0.081 0.000 2.361 97 I HA -0.202 3.970 4.170 0.004 0.000 0.251 97 I C 1.758 177.930 176.117 0.091 0.000 1.133 97 I CA 0.932 62.277 61.300 0.075 0.000 1.413 97 I CB -0.426 37.604 38.000 0.049 0.000 1.073 97 I HN 0.264 nan 8.210 nan 0.000 0.424 98 N N 0.708 119.470 118.700 0.103 0.000 2.188 98 N HA -0.197 4.545 4.740 0.004 0.000 0.184 98 N C 1.682 177.266 175.510 0.123 0.000 1.018 98 N CA 1.185 54.293 53.050 0.098 0.000 0.858 98 N CB -0.482 38.056 38.487 0.084 0.000 0.989 98 N HN 0.296 nan 8.380 nan 0.000 0.426 99 F N 1.065 121.037 119.950 0.038 0.000 2.113 99 F HA -0.077 4.452 4.527 0.004 0.000 0.297 99 F C 1.741 177.579 175.800 0.063 0.000 1.103 99 F CA 0.717 58.749 58.000 0.054 0.000 1.248 99 F CB -0.160 38.850 39.000 0.016 0.000 0.999 99 F HN -0.121 nan 8.300 nan 0.000 0.475 100 L N 0.361 121.722 121.223 0.229 0.000 1.971 100 L HA -0.253 4.089 4.340 0.004 0.000 0.215 100 L C 2.703 179.577 176.870 0.006 0.000 1.072 100 L CA 2.437 57.355 54.840 0.129 0.000 0.758 100 L CB -1.890 40.245 42.059 0.126 0.000 0.889 100 L HN 0.215 nan 8.230 nan 0.000 0.433 101 T N -0.899 113.664 114.554 0.016 0.000 2.896 101 T HA -0.242 4.110 4.350 0.004 0.000 0.270 101 T C 1.804 176.489 174.700 -0.024 0.000 1.104 101 T CA 1.014 63.113 62.100 -0.001 0.000 1.115 101 T CB -0.213 68.662 68.868 0.011 0.000 0.843 101 T HN 0.234 nan 8.240 nan 0.000 0.523 102 R N 0.297 120.755 120.500 -0.070 0.000 2.346 102 R HA 0.089 4.431 4.340 0.004 0.000 0.199 102 R C -0.235 176.097 176.300 0.054 0.000 1.015 102 R CA 0.031 56.092 56.100 -0.066 0.000 1.058 102 R CB 0.148 30.349 30.300 -0.164 0.000 0.921 102 R HN 0.240 nan 8.270 nan 0.000 0.475 103 V N 0.716 120.662 119.914 0.054 0.000 2.357 103 V HA 0.056 4.179 4.120 0.004 0.000 0.284 103 V C 0.441 176.547 176.094 0.020 0.000 1.018 103 V CA -0.798 61.566 62.300 0.106 0.000 0.841 103 V CB 1.566 33.433 31.823 0.074 0.000 0.991 103 V HN 0.010 nan 8.190 nan 0.000 0.437 104 T N 4.421 119.003 114.554 0.047 0.000 2.736 104 T HA 0.404 4.756 4.350 0.004 0.000 0.275 104 T C 1.196 175.721 174.700 -0.291 0.000 0.962 104 T CA 1.569 63.641 62.100 -0.046 0.000 1.214 104 T CB -0.676 68.254 68.868 0.103 0.000 0.904 104 T HN 1.406 nan 8.240 nan 0.000 0.529 105 G N 5.210 113.803 108.800 -0.344 0.000 2.909 105 G HA2 -0.164 3.799 3.960 0.004 0.000 0.198 105 G HA3 -0.164 3.799 3.960 0.004 0.000 0.198 105 G C 0.015 174.827 174.900 -0.146 0.000 1.124 105 G CA -0.371 44.475 45.100 -0.424 0.000 0.796 105 G HN 0.722 nan 8.290 nan 0.000 0.489 106 I N 4.036 124.552 120.570 -0.090 0.000 2.705 106 I HA 0.444 4.616 4.170 0.004 0.000 0.291 106 I C 1.493 177.600 176.117 -0.017 0.000 1.146 106 I CA 1.033 62.313 61.300 -0.033 0.000 1.383 106 I CB 0.264 38.259 38.000 -0.008 0.000 1.454 106 I HN 0.386 nan 8.210 nan 0.000 0.581 107 G N 7.110 115.906 108.800 -0.008 0.000 2.543 107 G HA2 0.401 4.364 3.960 0.004 0.000 0.290 107 G HA3 0.401 4.364 3.960 0.004 0.000 0.290 107 G C -1.936 172.971 174.900 0.012 0.000 1.310 107 G CA -0.797 44.306 45.100 0.005 0.000 1.025 107 G HN 0.323 nan 8.290 nan 0.000 0.502 108 P HA 0.040 nan 4.420 nan 0.000 0.212 108 P C 2.415 179.726 177.300 0.019 0.000 1.179 108 P CA 2.439 65.550 63.100 0.019 0.000 0.898 108 P CB -0.109 31.602 31.700 0.018 0.000 0.775 109 S N -0.083 115.628 115.700 0.018 0.000 2.400 109 S HA -0.143 4.329 4.470 0.004 0.000 0.232 109 S C 2.055 176.666 174.600 0.018 0.000 1.025 109 S CA 1.982 60.193 58.200 0.018 0.000 0.993 109 S CB -1.296 61.915 63.200 0.018 0.000 0.808 109 S HN 0.127 nan 8.310 nan 0.000 0.478 110 A N 0.642 123.473 122.820 0.018 0.000 1.970 110 A HA 0.513 4.836 4.320 0.004 0.000 0.216 110 A C 2.513 180.106 177.584 0.016 0.000 1.170 110 A CA 1.565 53.612 52.037 0.016 0.000 0.645 110 A CB -0.710 18.298 19.000 0.013 0.000 0.816 110 A HN 0.861 nan 8.150 nan 0.000 0.447 111 A N -0.060 122.771 122.820 0.018 0.000 1.898 111 A HA -0.016 4.307 4.320 0.004 0.000 0.214 111 A C 2.173 179.772 177.584 0.025 0.000 1.183 111 A CA 1.023 53.075 52.037 0.025 0.000 0.622 111 A CB -0.422 18.597 19.000 0.032 0.000 0.824 111 A HN 0.483 nan 8.150 nan 0.000 0.444 112 R N 0.652 121.165 120.500 0.022 0.000 2.115 112 R HA -0.260 4.082 4.340 0.004 0.000 0.239 112 R C 2.323 178.632 176.300 0.016 0.000 1.133 112 R CA 2.232 58.344 56.100 0.020 0.000 0.935 112 R CB -0.615 29.695 30.300 0.017 0.000 0.853 112 R HN 0.775 nan 8.270 nan 0.000 0.433 113 K N 0.532 120.941 120.400 0.015 0.000 2.044 113 K HA -0.164 4.159 4.320 0.004 0.000 0.210 113 K C 1.909 178.515 176.600 0.010 0.000 1.049 113 K CA 1.649 57.943 56.287 0.012 0.000 0.927 113 K CB -0.498 32.009 32.500 0.012 0.000 0.713 113 K HN 0.002 nan 8.250 nan 0.000 0.443 114 L N 1.807 123.037 121.223 0.012 0.000 2.261 114 L HA -0.138 4.205 4.340 0.004 0.000 0.216 114 L C 2.275 179.149 176.870 0.008 0.000 1.114 114 L CA 1.046 55.891 54.840 0.010 0.000 0.777 114 L CB -0.518 41.549 42.059 0.013 0.000 0.910 114 L HN 0.122 nan 8.230 nan 0.000 0.440 115 V N -2.288 117.632 119.914 0.011 0.000 2.649 115 V HA -0.111 4.012 4.120 0.004 0.000 0.248 115 V C 1.791 177.887 176.094 0.003 0.000 1.054 115 V CA 1.129 63.434 62.300 0.008 0.000 1.073 115 V CB -0.531 31.301 31.823 0.014 0.000 0.699 115 V HN 0.349 nan 8.190 nan 0.000 0.463 116 D N 0.441 120.844 120.400 0.004 0.000 2.363 116 D HA -0.054 4.589 4.640 0.004 0.000 0.220 116 D C 1.790 178.091 176.300 0.000 0.000 0.994 116 D CA 0.619 54.620 54.000 0.003 0.000 0.890 116 D CB 0.193 40.996 40.800 0.004 0.000 0.906 116 D HN 0.535 nan 8.370 nan 0.000 0.530 117 E N -0.470 119.729 120.200 -0.000 0.000 2.476 117 E HA 0.155 4.507 4.350 0.004 0.000 0.199 117 E C 1.287 177.883 176.600 -0.007 0.000 1.021 117 E CA 0.171 56.570 56.400 -0.003 0.000 0.907 117 E CB 1.071 30.770 29.700 -0.001 0.000 0.974 117 E HN 0.199 nan 8.360 nan 0.000 0.489 118 G N 1.234 110.029 108.800 -0.008 0.000 2.132 118 G HA2 -0.298 3.664 3.960 0.004 0.000 0.228 118 G HA3 -0.298 3.664 3.960 0.004 0.000 0.228 118 G C 0.363 175.251 174.900 -0.020 0.000 1.000 118 G CA 0.231 45.322 45.100 -0.014 0.000 0.693 118 G HN 0.373 nan 8.290 nan 0.000 0.515 119 I N -0.875 119.686 120.570 -0.015 0.000 2.321 119 I HA 0.896 5.069 4.170 0.004 0.000 0.291 119 I C 0.760 176.867 176.117 -0.017 0.000 0.998 119 I CA 0.154 61.443 61.300 -0.019 0.000 1.227 119 I CB 0.795 38.789 38.000 -0.010 0.000 1.368 119 I HN 0.289 nan 8.210 nan 0.000 0.466 120 K N 2.268 122.644 120.400 -0.040 0.000 2.735 120 K HA 0.172 4.494 4.320 0.004 0.000 0.197 120 K C 1.258 177.787 176.600 -0.118 0.000 1.468 120 K CA 0.920 57.177 56.287 -0.049 0.000 1.109 120 K CB 0.420 32.882 32.500 -0.063 0.000 1.732 120 K HN 0.847 nan 8.250 nan 0.000 0.541 121 T N 0.101 114.544 114.554 -0.185 0.000 2.793 121 T HA 0.153 4.505 4.350 0.004 0.000 0.299 121 T C 1.322 175.872 174.700 -0.250 0.000 1.038 121 T CA -0.348 61.543 62.100 -0.347 0.000 0.948 121 T CB 0.591 69.284 68.868 -0.293 0.000 1.231 121 T HN 0.052 nan 8.240 nan 0.000 0.538 122 L N -1.062 119.985 121.223 -0.294 0.000 2.168 122 L HA 0.419 4.761 4.340 0.004 0.000 0.203 122 L C 2.854 179.652 176.870 -0.121 0.000 1.078 122 L CA 1.699 56.454 54.840 -0.142 0.000 0.780 122 L CB -2.012 39.970 42.059 -0.129 0.000 0.939 122 L HN 0.830 nan 8.230 nan 0.000 0.451 123 E N 0.623 120.746 120.200 -0.128 0.000 2.267 123 E HA -0.254 4.098 4.350 0.004 0.000 0.197 123 E C 1.727 178.279 176.600 -0.081 0.000 0.998 123 E CA 1.539 57.882 56.400 -0.095 0.000 0.830 123 E CB -1.254 28.393 29.700 -0.087 0.000 0.751 123 E HN 0.677 nan 8.360 nan 0.000 0.491 124 D N 0.165 120.512 120.400 -0.088 0.000 2.092 124 D HA -0.111 4.531 4.640 0.004 0.000 0.193 124 D C 2.036 178.304 176.300 -0.054 0.000 0.994 124 D CA 1.144 55.103 54.000 -0.068 0.000 0.828 124 D CB -0.239 40.521 40.800 -0.067 0.000 0.963 124 D HN 0.446 nan 8.370 nan 0.000 0.450 125 L N 0.225 121.415 121.223 -0.055 0.000 1.989 125 L HA -0.188 4.155 4.340 0.004 0.000 0.211 125 L C 2.526 179.365 176.870 -0.052 0.000 1.071 125 L CA 1.379 56.192 54.840 -0.046 0.000 0.749 125 L CB -0.394 41.638 42.059 -0.045 0.000 0.890 125 L HN 0.028 nan 8.230 nan 0.000 0.431 126 R N 0.083 120.545 120.500 -0.064 0.000 2.159 126 R HA -0.125 4.217 4.340 0.004 0.000 0.237 126 R C 1.555 177.826 176.300 -0.050 0.000 1.131 126 R CA 0.816 56.879 56.100 -0.062 0.000 0.982 126 R CB -0.207 30.051 30.300 -0.070 0.000 0.868 126 R HN 0.225 nan 8.270 nan 0.000 0.453 127 K N 0.340 120.713 120.400 -0.046 0.000 2.458 127 K HA 0.099 4.421 4.320 0.004 0.000 0.194 127 K C 0.227 176.808 176.600 -0.031 0.000 1.024 127 K CA 0.366 56.631 56.287 -0.037 0.000 1.108 127 K CB 0.141 32.619 32.500 -0.037 0.000 0.846 127 K HN 0.302 nan 8.250 nan 0.000 0.518 128 N N 0.475 119.156 118.700 -0.031 0.000 2.475 128 N HA 0.050 4.793 4.740 0.004 0.000 0.272 128 N C 0.160 175.659 175.510 -0.019 0.000 1.482 128 N CA -0.006 53.031 53.050 -0.023 0.000 0.863 128 N CB 0.871 39.346 38.487 -0.020 0.000 1.400 128 N HN 0.135 nan 8.380 nan 0.000 0.489 129 E N 1.747 121.934 120.200 -0.023 0.000 2.108 129 E HA -0.260 4.092 4.350 0.004 0.000 0.203 129 E C 1.243 177.840 176.600 -0.005 0.000 1.022 129 E CA 1.794 58.183 56.400 -0.019 0.000 0.823 129 E CB -0.096 29.591 29.700 -0.021 0.000 0.744 129 E HN 0.495 nan 8.360 nan 0.000 0.456 130 D N 0.342 120.741 120.400 -0.003 0.000 2.322 130 D HA -0.205 4.438 4.640 0.004 0.000 0.210 130 D C 1.638 177.942 176.300 0.007 0.000 0.983 130 D CA 1.694 55.697 54.000 0.004 0.000 0.902 130 D CB -0.154 40.647 40.800 0.002 0.000 0.905 130 D HN 0.200 nan 8.370 nan 0.000 0.483 131 K N 0.468 120.871 120.400 0.004 0.000 2.367 131 K HA 0.283 4.605 4.320 0.004 0.000 0.194 131 K C 1.384 177.991 176.600 0.013 0.000 1.027 131 K CA -0.030 56.261 56.287 0.008 0.000 1.075 131 K CB -0.164 32.338 32.500 0.004 0.000 0.845 131 K HN 0.177 nan 8.250 nan 0.000 0.529 132 L N 2.706 123.937 121.223 0.012 0.000 2.350 132 L HA 0.213 4.556 4.340 0.004 0.000 0.275 132 L C 0.903 177.795 176.870 0.037 0.000 1.099 132 L CA -0.808 54.041 54.840 0.015 0.000 0.808 132 L CB 1.358 43.418 42.059 0.002 0.000 1.149 132 L HN 0.642 nan 8.230 nan 0.000 0.442 133 N N 0.456 119.187 118.700 0.052 0.000 2.290 133 N HA -0.093 4.649 4.740 0.004 0.000 0.269 133 N C 0.770 176.359 175.510 0.131 0.000 1.295 133 N CA -0.522 52.586 53.050 0.096 0.000 0.932 133 N CB 0.567 39.121 38.487 0.112 0.000 1.128 133 N HN 0.636 nan 8.380 nan 0.000 0.532 134 H N -1.704 117.414 119.070 0.080 0.000 2.470 134 H HA -0.060 4.499 4.556 0.004 0.000 0.289 134 H C 1.933 177.347 175.328 0.142 0.000 1.033 134 H CA 1.468 57.565 56.048 0.081 0.000 1.331 134 H CB -0.271 29.527 29.762 0.059 0.000 1.414 134 H HN 0.669 nan 8.280 nan 0.000 0.545 135 H N 0.797 119.869 119.070 0.003 0.000 2.256 135 H HA -0.080 4.478 4.556 0.005 0.000 0.301 135 H C 1.981 177.278 175.328 -0.052 0.000 1.062 135 H CA 2.316 58.343 56.048 -0.034 0.000 1.283 135 H CB -0.248 29.535 29.762 0.035 0.000 1.379 135 H HN 0.491 nan 8.280 nan 0.000 0.493 136 Q N 0.037 119.809 119.800 -0.046 0.000 2.197 136 Q HA -0.190 4.152 4.340 0.004 0.000 0.207 136 Q C 2.528 178.489 176.000 -0.066 0.000 0.984 136 Q CA 1.469 57.209 55.803 -0.104 0.000 0.869 136 Q CB -0.071 28.635 28.738 -0.053 0.000 0.906 136 Q HN 0.387 nan 8.270 nan 0.000 0.426 137 R N 0.542 121.007 120.500 -0.058 0.000 2.066 137 R HA -0.131 4.211 4.340 0.004 0.000 0.232 137 R C 2.177 178.395 176.300 -0.138 0.000 1.131 137 R CA 1.115 57.161 56.100 -0.090 0.000 0.955 137 R CB -0.012 30.246 30.300 -0.070 0.000 0.851 137 R HN 0.207 nan 8.270 nan 0.000 0.432 138 I N 0.328 120.799 120.570 -0.166 0.000 2.226 138 I HA -0.157 4.016 4.170 0.004 0.000 0.245 138 I C 2.446 178.515 176.117 -0.080 0.000 1.100 138 I CA 1.643 62.865 61.300 -0.129 0.000 1.374 138 I CB -1.651 36.305 38.000 -0.073 0.000 1.057 138 I HN 0.380 nan 8.210 nan 0.000 0.413 139 G N 1.163 109.963 108.800 0.001 0.000 2.442 139 G HA2 -0.269 3.694 3.960 0.004 0.000 0.219 139 G HA3 -0.269 3.694 3.960 0.004 0.000 0.219 139 G C 1.811 176.696 174.900 -0.025 0.000 1.141 139 G CA 0.778 45.901 45.100 0.038 0.000 0.763 139 G HN 0.368 nan 8.290 nan 0.000 0.554 140 L N 0.385 121.581 121.223 -0.045 0.000 2.093 140 L HA 0.176 4.518 4.340 0.004 0.000 0.208 140 L C 2.605 179.393 176.870 -0.137 0.000 1.085 140 L CA 2.146 56.959 54.840 -0.045 0.000 0.755 140 L CB -0.304 41.708 42.059 -0.077 0.000 0.904 140 L HN 0.201 nan 8.230 nan 0.000 0.435 141 K N -1.490 118.754 120.400 -0.260 0.000 2.209 141 K HA -0.194 4.129 4.320 0.004 0.000 0.204 141 K C 0.603 176.782 176.600 -0.702 0.000 1.048 141 K CA 1.578 57.579 56.287 -0.477 0.000 0.940 141 K CB -0.039 32.099 32.500 -0.603 0.000 0.729 141 K HN 0.438 nan 8.250 nan 0.000 0.451 142 Y N -1.403 118.653 120.300 -0.408 0.000 2.641 142 Y HA 0.113 4.665 4.550 0.004 0.000 0.248 142 Y C 0.878 176.486 175.900 -0.488 0.000 1.170 142 Y CA -1.041 56.707 58.100 -0.587 0.000 1.201 142 Y CB -0.110 37.627 38.460 -1.205 0.000 1.232 142 Y HN -0.013 nan 8.280 nan 0.000 0.537 143 F N 1.639 121.444 119.950 -0.242 0.000 2.063 143 F HA -0.390 4.140 4.527 0.004 0.000 0.296 143 F C 1.787 177.604 175.800 0.028 0.000 1.093 143 F CA 2.325 60.281 58.000 -0.074 0.000 1.229 143 F CB 0.058 39.027 39.000 -0.052 0.000 0.971 143 F HN 0.084 nan 8.300 nan 0.000 0.491 144 E N 0.516 120.838 120.200 0.203 0.000 1.997 144 E HA -0.230 4.123 4.350 0.004 0.000 0.201 144 E C 1.967 178.606 176.600 0.065 0.000 1.011 144 E CA 1.791 58.262 56.400 0.119 0.000 0.847 144 E CB -0.826 28.971 29.700 0.161 0.000 0.787 144 E HN 0.369 nan 8.360 nan 0.000 0.472 145 D N -0.258 120.226 120.400 0.140 0.000 2.218 145 D HA -0.200 4.442 4.640 0.004 0.000 0.194 145 D C 1.601 178.087 176.300 0.310 0.000 1.007 145 D CA 0.910 55.034 54.000 0.206 0.000 0.879 145 D CB -0.304 40.656 40.800 0.267 0.000 0.918 145 D HN 0.094 nan 8.370 nan 0.000 0.449 146 F N 1.054 120.983 119.950 -0.036 0.000 2.333 146 F HA -0.043 4.486 4.527 0.004 0.000 0.300 146 F C 2.170 177.874 175.800 -0.161 0.000 1.083 146 F CA 0.533 58.474 58.000 -0.099 0.000 1.395 146 F CB -0.481 38.453 39.000 -0.111 0.000 1.056 146 F HN 0.092 nan 8.300 nan 0.000 0.529 147 E N -0.211 119.986 120.200 -0.005 0.000 2.358 147 E HA -0.073 4.280 4.350 0.004 0.000 0.195 147 E C 0.533 177.109 176.600 -0.040 0.000 1.010 147 E CA 0.338 56.675 56.400 -0.105 0.000 0.856 147 E CB 0.118 29.672 29.700 -0.244 0.000 0.795 147 E HN 0.320 nan 8.360 nan 0.000 0.504 148 K N 1.312 121.717 120.400 0.008 0.000 2.118 148 K HA 0.269 4.592 4.320 0.004 0.000 0.264 148 K C 0.165 176.767 176.600 0.002 0.000 1.000 148 K CA -0.602 55.694 56.287 0.015 0.000 0.929 148 K CB 0.997 33.520 32.500 0.039 0.000 1.021 148 K HN -0.187 nan 8.250 nan 0.000 0.463 149 R N 1.506 122.009 120.500 0.005 0.000 2.500 149 R HA 0.370 4.713 4.340 0.004 0.000 0.277 149 R C 0.083 176.395 176.300 0.019 0.000 1.026 149 R CA -0.689 55.413 56.100 0.003 0.000 1.058 149 R CB 0.381 30.687 30.300 0.009 0.000 1.078 149 R HN 0.535 nan 8.270 nan 0.000 0.509 150 I N 3.659 124.239 120.570 0.017 0.000 2.315 150 I HA 0.250 4.422 4.170 0.004 0.000 0.291 150 I C -1.984 174.167 176.117 0.056 0.000 1.006 150 I CA -2.168 59.151 61.300 0.033 0.000 1.265 150 I CB 1.409 39.414 38.000 0.008 0.000 1.387 150 I HN 0.166 nan 8.210 nan 0.000 0.475 151 P HA 0.125 nan 4.420 nan 0.000 0.276 151 P C 0.310 177.677 177.300 0.112 0.000 1.230 151 P CA -0.574 62.576 63.100 0.083 0.000 0.776 151 P CB 0.772 32.521 31.700 0.081 0.000 0.888 152 R N 3.014 123.597 120.500 0.137 0.000 2.200 152 R HA -0.165 4.177 4.340 0.004 0.000 0.234 152 R C 1.144 177.547 176.300 0.172 0.000 1.127 152 R CA 1.486 57.710 56.100 0.208 0.000 0.989 152 R CB -0.610 29.836 30.300 0.243 0.000 0.869 152 R HN 0.315 nan 8.270 nan 0.000 0.459 153 E N 1.155 121.426 120.200 0.119 0.000 2.150 153 E HA -0.167 4.185 4.350 0.004 0.000 0.193 153 E C 1.605 178.267 176.600 0.103 0.000 0.985 153 E CA 1.332 57.795 56.400 0.105 0.000 0.814 153 E CB 0.018 29.773 29.700 0.092 0.000 0.752 153 E HN 0.644 nan 8.360 nan 0.000 0.466 154 E N 0.089 120.353 120.200 0.108 0.000 2.016 154 E HA -0.092 4.260 4.350 0.004 0.000 0.190 154 E C 2.024 178.642 176.600 0.030 0.000 0.985 154 E CA 0.545 56.993 56.400 0.080 0.000 0.802 154 E CB -0.045 29.730 29.700 0.125 0.000 0.762 154 E HN 0.043 nan 8.360 nan 0.000 0.448 155 M N 0.541 120.155 119.600 0.023 0.000 2.195 155 M HA -0.214 4.268 4.480 0.004 0.000 0.254 155 M C 2.126 178.359 176.300 -0.112 0.000 1.083 155 M CA 1.228 56.457 55.300 -0.118 0.000 1.069 155 M CB -0.730 31.797 32.600 -0.123 0.000 1.364 155 M HN 0.121 nan 8.290 nan 0.000 0.403 156 L N -0.150 121.129 121.223 0.094 0.000 2.005 156 L HA -0.201 4.141 4.340 0.004 0.000 0.207 156 L C 2.460 179.347 176.870 0.028 0.000 1.072 156 L CA 1.859 56.778 54.840 0.133 0.000 0.744 156 L CB -1.023 41.135 42.059 0.165 0.000 0.895 156 L HN 0.413 nan 8.230 nan 0.000 0.433 157 Q N -1.125 118.672 119.800 -0.006 0.000 2.119 157 Q HA -0.188 4.154 4.340 0.004 0.000 0.201 157 Q C 2.109 178.043 176.000 -0.110 0.000 0.972 157 Q CA 1.638 57.408 55.803 -0.055 0.000 0.847 157 Q CB -0.295 28.402 28.738 -0.067 0.000 0.903 157 Q HN 0.572 nan 8.270 nan 0.000 0.433 158 M N 0.250 119.799 119.600 -0.085 0.000 2.159 158 M HA -0.199 4.284 4.480 0.004 0.000 0.263 158 M C 2.207 178.396 176.300 -0.185 0.000 1.063 158 M CA 1.692 56.935 55.300 -0.094 0.000 1.110 158 M CB -0.675 31.983 32.600 0.097 0.000 1.374 158 M HN 0.169 nan 8.290 nan 0.000 0.411 159 Q N 0.956 120.670 119.800 -0.143 0.000 2.172 159 Q HA -0.163 4.179 4.340 0.004 0.000 0.200 159 Q C 1.290 177.232 176.000 -0.097 0.000 0.964 159 Q CA 1.412 57.150 55.803 -0.110 0.000 0.855 159 Q CB 0.109 28.830 28.738 -0.027 0.000 0.918 159 Q HN 0.462 nan 8.270 nan 0.000 0.444 160 D N 0.563 120.907 120.400 -0.093 0.000 2.117 160 D HA -0.104 4.539 4.640 0.004 0.000 0.198 160 D C 1.938 178.143 176.300 -0.159 0.000 0.982 160 D CA 0.985 54.931 54.000 -0.090 0.000 0.828 160 D CB -0.074 40.686 40.800 -0.066 0.000 0.967 160 D HN 0.347 nan 8.370 nan 0.000 0.464 161 I N 0.495 120.907 120.570 -0.264 0.000 2.099 161 I HA -0.254 3.919 4.170 0.004 0.000 0.239 161 I C 2.524 178.424 176.117 -0.361 0.000 1.066 161 I CA 0.742 61.820 61.300 -0.370 0.000 1.324 161 I CB -0.432 37.200 38.000 -0.612 0.000 1.037 161 I HN -0.124 nan 8.210 nan 0.000 0.401 162 V N 1.319 120.976 119.914 -0.428 0.000 2.324 162 V HA -0.293 3.830 4.120 0.004 0.000 0.250 162 V C 2.413 178.413 176.094 -0.157 0.000 1.060 162 V CA 1.856 63.994 62.300 -0.271 0.000 1.042 162 V CB -0.558 31.153 31.823 -0.187 0.000 0.650 162 V HN 0.364 nan 8.190 nan 0.000 0.450 163 L N 1.182 122.331 121.223 -0.123 0.000 2.027 163 L HA -0.156 4.186 4.340 0.004 0.000 0.206 163 L C 2.464 179.301 176.870 -0.055 0.000 1.074 163 L CA 1.981 56.783 54.840 -0.064 0.000 0.745 163 L CB -0.905 41.142 42.059 -0.020 0.000 0.898 163 L HN 0.568 nan 8.230 nan 0.000 0.433 164 N N -0.487 118.171 118.700 -0.070 0.000 2.512 164 N HA -0.176 4.567 4.740 0.004 0.000 0.183 164 N C 1.385 176.868 175.510 -0.045 0.000 1.073 164 N CA 0.997 54.018 53.050 -0.048 0.000 0.911 164 N CB -0.084 38.373 38.487 -0.050 0.000 0.964 164 N HN 0.338 nan 8.380 nan 0.000 0.447 165 E N 0.490 120.647 120.200 -0.072 0.000 2.102 165 E HA 0.053 4.406 4.350 0.004 0.000 0.190 165 E C 2.013 178.595 176.600 -0.031 0.000 0.971 165 E CA 0.440 56.806 56.400 -0.057 0.000 0.821 165 E CB -0.254 29.395 29.700 -0.084 0.000 0.777 165 E HN 0.180 nan 8.360 nan 0.000 0.460 166 V N 1.836 121.715 119.914 -0.059 0.000 2.594 166 V HA -0.213 3.910 4.120 0.004 0.000 0.253 166 V C 2.397 178.544 176.094 0.088 0.000 1.069 166 V CA 1.528 63.789 62.300 -0.065 0.000 1.082 166 V CB -0.353 31.382 31.823 -0.146 0.000 0.680 166 V HN 0.173 nan 8.190 nan 0.000 0.469 167 K N 0.167 120.600 120.400 0.056 0.000 2.076 167 K HA -0.092 4.231 4.320 0.004 0.000 0.204 167 K C 2.117 178.766 176.600 0.081 0.000 1.051 167 K CA 0.950 57.285 56.287 0.079 0.000 0.949 167 K CB -0.029 32.496 32.500 0.042 0.000 0.726 167 K HN 0.390 nan 8.250 nan 0.000 0.443 168 K N 0.587 121.019 120.400 0.054 0.000 2.360 168 K HA -0.081 4.242 4.320 0.004 0.000 0.201 168 K C 1.844 178.483 176.600 0.066 0.000 1.046 168 K CA 0.696 57.010 56.287 0.044 0.000 0.945 168 K CB 0.086 32.599 32.500 0.022 0.000 0.750 168 K HN 0.206 nan 8.250 nan 0.000 0.464 169 L N -0.005 121.288 121.223 0.117 0.000 2.168 169 L HA 0.033 4.376 4.340 0.004 0.000 0.203 169 L C 0.188 177.137 176.870 0.131 0.000 1.078 169 L CA 0.539 55.468 54.840 0.148 0.000 0.780 169 L CB 0.171 42.388 42.059 0.264 0.000 0.939 169 L HN 0.126 nan 8.230 nan 0.000 0.451 170 D N -1.673 118.836 120.400 0.181 0.000 2.219 170 D HA 0.095 4.737 4.640 0.004 0.000 0.191 170 D C -2.331 174.027 176.300 0.098 0.000 1.272 170 D CA -0.917 53.118 54.000 0.059 0.000 0.873 170 D CB 1.240 41.950 40.800 -0.151 0.000 1.730 170 D HN -0.238 nan 8.370 nan 0.000 0.519 171 P HA -0.011 nan 4.420 nan 0.000 0.236 171 P C 0.728 178.019 177.300 -0.014 0.000 1.172 171 P CA 0.540 63.664 63.100 0.041 0.000 0.759 171 P CB 0.422 32.134 31.700 0.020 0.000 0.843 172 E N -1.778 118.365 120.200 -0.096 0.000 2.489 172 E HA 0.011 4.364 4.350 0.004 0.000 0.193 172 E C -0.159 176.209 176.600 -0.387 0.000 1.057 172 E CA -0.168 56.077 56.400 -0.258 0.000 0.866 172 E CB -0.517 28.967 29.700 -0.361 0.000 0.916 172 E HN 0.120 nan 8.360 nan 0.000 0.500 173 Y N 0.186 120.380 120.300 -0.177 0.000 2.377 173 Y HA 0.257 4.809 4.550 0.003 0.000 0.330 173 Y C 0.228 176.064 175.900 -0.107 0.000 1.108 173 Y CA -0.600 57.445 58.100 -0.091 0.000 1.308 173 Y CB 0.400 38.877 38.460 0.029 0.000 1.216 173 Y HN -0.096 nan 8.280 nan 0.000 0.518 174 I N 3.627 124.234 120.570 0.060 0.000 2.378 174 I HA 0.590 4.763 4.170 0.004 0.000 0.291 174 I C -0.467 175.652 176.117 0.003 0.000 0.992 174 I CA -0.634 60.643 61.300 -0.038 0.000 1.154 174 I CB 1.424 39.300 38.000 -0.207 0.000 1.315 174 I HN 0.632 nan 8.210 nan 0.000 0.448 175 A N 4.156 127.025 122.820 0.082 0.000 2.375 175 A HA 0.728 5.050 4.320 0.004 0.000 0.291 175 A C -0.545 177.129 177.584 0.151 0.000 1.160 175 A CA -0.461 51.638 52.037 0.102 0.000 0.747 175 A CB 0.894 19.899 19.000 0.009 0.000 1.170 175 A HN 0.588 nan 8.150 nan 0.000 0.458 176 T N 2.279 116.956 114.554 0.205 0.000 2.791 176 T HA 0.410 4.762 4.350 0.004 0.000 0.288 176 T C -0.093 174.686 174.700 0.132 0.000 0.999 176 T CA -0.357 61.849 62.100 0.176 0.000 0.952 176 T CB 1.111 70.089 68.868 0.183 0.000 0.938 176 T HN 0.428 nan 8.240 nan 0.000 0.444 177 V N 3.945 123.942 119.914 0.138 0.000 2.397 177 V HA 0.103 4.226 4.120 0.004 0.000 0.262 177 V C 0.948 177.170 176.094 0.214 0.000 1.047 177 V CA -0.476 61.895 62.300 0.119 0.000 1.003 177 V CB -0.948 30.903 31.823 0.046 0.000 1.037 177 V HN 1.053 nan 8.190 nan 0.000 0.480 178 C N 3.608 123.015 119.300 0.177 0.000 1.735 178 C HA 0.890 5.352 4.460 0.004 0.000 0.301 178 C C 1.392 176.523 174.990 0.234 0.000 3.001 178 C CA 0.395 59.538 59.018 0.210 0.000 1.848 178 C CB -0.139 27.729 27.740 0.213 0.000 2.299 178 C HN 1.305 nan 8.230 nan 0.000 0.308 179 G N 0.353 109.275 108.800 0.202 0.000 2.877 179 G HA2 -0.172 3.791 3.960 0.004 0.000 0.279 179 G HA3 -0.172 3.791 3.960 0.004 0.000 0.279 179 G C 0.802 175.798 174.900 0.160 0.000 1.431 179 G CA 0.615 45.815 45.100 0.166 0.000 0.883 179 G HN 1.704 nan 8.290 nan 0.000 0.547 180 S N -0.760 115.010 115.700 0.117 0.000 2.400 180 S HA -0.293 4.179 4.470 0.004 0.000 0.234 180 S C 2.145 176.812 174.600 0.112 0.000 1.049 180 S CA 2.655 60.905 58.200 0.084 0.000 1.039 180 S CB -0.450 62.792 63.200 0.070 0.000 0.856 180 S HN 1.861 nan 8.310 nan 0.000 0.465 181 F N 2.864 122.821 119.950 0.012 0.000 2.134 181 F HA 0.016 4.546 4.527 0.004 0.000 0.299 181 F C 2.603 178.411 175.800 0.013 0.000 1.097 181 F CA 1.586 59.593 58.000 0.013 0.000 1.264 181 F CB -0.542 38.470 39.000 0.020 0.000 1.001 181 F HN 0.108 nan 8.300 nan 0.000 0.479 182 R N 0.697 121.263 120.500 0.110 0.000 2.117 182 R HA -0.140 4.202 4.340 0.004 0.000 0.243 182 R C 1.899 178.110 176.300 -0.149 0.000 1.143 182 R CA 1.483 57.569 56.100 -0.024 0.000 0.968 182 R CB -0.312 30.070 30.300 0.136 0.000 0.863 182 R HN 0.297 nan 8.270 nan 0.000 0.444 183 R N -0.474 119.971 120.500 -0.092 0.000 2.386 183 R HA 0.008 4.350 4.340 0.004 0.000 0.216 183 R C 0.954 177.166 176.300 -0.146 0.000 1.119 183 R CA 0.567 56.601 56.100 -0.109 0.000 1.158 183 R CB 0.088 30.342 30.300 -0.076 0.000 1.057 183 R HN 0.584 nan 8.270 nan 0.000 0.489 184 G N 0.521 109.182 108.800 -0.233 0.000 2.245 184 G HA2 -0.395 3.568 3.960 0.004 0.000 0.264 184 G HA3 -0.395 3.568 3.960 0.004 0.000 0.264 184 G C 0.459 175.266 174.900 -0.154 0.000 0.985 184 G CA 0.131 45.100 45.100 -0.219 0.000 0.625 184 G HN 0.606 nan 8.290 nan 0.000 0.536 185 A N 0.113 122.876 122.820 -0.094 0.000 2.622 185 A HA 0.331 4.654 4.320 0.004 0.000 0.235 185 A C 1.294 178.883 177.584 0.008 0.000 1.013 185 A CA 1.866 53.891 52.037 -0.019 0.000 0.765 185 A CB 0.131 19.149 19.000 0.030 0.000 0.921 185 A HN 0.682 nan 8.150 nan 0.000 0.506 186 E N 0.616 120.825 120.200 0.015 0.000 2.150 186 E HA -0.019 4.333 4.350 0.004 0.000 0.193 186 E C 0.723 177.359 176.600 0.061 0.000 0.985 186 E CA 1.549 57.966 56.400 0.028 0.000 0.814 186 E CB 0.004 29.712 29.700 0.013 0.000 0.752 186 E HN 0.916 nan 8.360 nan 0.000 0.466 187 S N -2.042 113.699 115.700 0.068 0.000 2.537 187 S HA 0.715 5.187 4.470 0.004 0.000 0.270 187 S C -0.599 174.050 174.600 0.081 0.000 1.142 187 S CA -0.915 57.330 58.200 0.076 0.000 0.870 187 S CB 1.959 65.187 63.200 0.047 0.000 1.112 187 S HN -0.093 nan 8.310 nan 0.000 0.466 188 S N 0.420 116.168 115.700 0.080 0.000 2.600 188 S HA 0.750 5.223 4.470 0.004 0.000 0.300 188 S C 1.132 175.739 174.600 0.013 0.000 1.087 188 S CA -0.381 57.856 58.200 0.062 0.000 0.965 188 S CB 1.532 64.777 63.200 0.076 0.000 1.089 188 S HN 1.063 nan 8.310 nan 0.000 0.496 189 G N 0.774 109.570 108.800 -0.006 0.000 2.417 189 G HA2 0.147 4.110 3.960 0.004 0.000 0.212 189 G HA3 0.147 4.110 3.960 0.004 0.000 0.212 189 G C -0.068 174.781 174.900 -0.084 0.000 1.187 189 G CA 0.768 45.841 45.100 -0.044 0.000 0.804 189 G HN 0.741 nan 8.290 nan 0.000 0.534 190 D N -2.030 118.323 120.400 -0.079 0.000 2.732 190 D HA 0.475 5.118 4.640 0.004 0.000 0.292 190 D C -0.590 175.659 176.300 -0.085 0.000 1.135 190 D CA -1.002 52.932 54.000 -0.109 0.000 1.071 190 D CB 0.888 41.610 40.800 -0.130 0.000 1.457 190 D HN 0.045 nan 8.370 nan 0.000 0.547 191 M N 0.790 120.338 119.600 -0.087 0.000 2.066 191 M HA 0.295 4.778 4.480 0.004 0.000 0.340 191 M C -1.429 174.852 176.300 -0.033 0.000 1.053 191 M CA -0.543 54.711 55.300 -0.076 0.000 0.983 191 M CB 0.786 33.348 32.600 -0.063 0.000 1.520 191 M HN 0.259 nan 8.290 nan 0.000 0.428 192 D N 4.698 125.089 120.400 -0.015 0.000 2.443 192 D HA 0.330 4.972 4.640 0.004 0.000 0.221 192 D C -1.174 175.139 176.300 0.022 0.000 1.097 192 D CA -0.061 53.952 54.000 0.021 0.000 0.865 192 D CB 1.218 42.063 40.800 0.075 0.000 1.034 192 D HN 0.341 nan 8.370 nan 0.000 0.511 193 V N 4.536 124.461 119.914 0.019 0.000 2.370 193 V HA 0.313 4.435 4.120 0.004 0.000 0.279 193 V C 0.062 176.168 176.094 0.018 0.000 1.029 193 V CA -0.812 61.504 62.300 0.027 0.000 0.870 193 V CB 1.269 33.113 31.823 0.035 0.000 0.984 193 V HN 0.328 nan 8.190 nan 0.000 0.451 194 L N 6.066 127.312 121.223 0.039 0.000 2.289 194 L HA 0.622 4.964 4.340 0.004 0.000 0.285 194 L C -0.390 176.611 176.870 0.219 0.000 1.049 194 L CA 0.130 55.010 54.840 0.067 0.000 0.804 194 L CB 1.287 43.323 42.059 -0.037 0.000 1.195 194 L HN 0.578 nan 8.230 nan 0.000 0.428 195 L N 2.434 123.784 121.223 0.212 0.000 2.388 195 L HA 0.873 5.215 4.340 0.004 0.000 0.264 195 L C -0.424 176.499 176.870 0.088 0.000 0.998 195 L CA 0.254 55.178 54.840 0.139 0.000 0.817 195 L CB 2.468 44.543 42.059 0.027 0.000 1.338 195 L HN 0.602 nan 8.230 nan 0.000 0.414 196 T N 1.662 116.154 114.554 -0.102 0.000 2.821 196 T HA 0.485 4.838 4.350 0.004 0.000 0.306 196 T C -2.161 172.565 174.700 0.042 0.000 1.313 196 T CA -0.419 61.599 62.100 -0.136 0.000 1.012 196 T CB 0.877 69.326 68.868 -0.698 0.000 1.298 196 T HN 0.730 nan 8.240 nan 0.000 0.502 197 H N 1.492 120.566 119.070 0.008 0.000 2.974 197 H HA 0.339 4.897 4.556 0.003 0.000 0.366 197 H C -2.282 173.040 175.328 -0.010 0.000 1.155 197 H CA -1.667 54.388 56.048 0.012 0.000 1.186 197 H CB 2.762 32.545 29.762 0.035 0.000 1.799 197 H HN 0.293 nan 8.280 nan 0.000 0.541 198 P HA -0.134 nan 4.420 nan 0.000 0.218 198 P C 0.936 178.349 177.300 0.189 0.000 1.148 198 P CA 1.127 64.242 63.100 0.026 0.000 0.822 198 P CB 0.500 32.153 31.700 -0.079 0.000 0.784 199 N N -1.322 117.643 118.700 0.442 0.000 2.381 199 N HA -0.088 4.654 4.740 0.004 0.000 0.182 199 N C 0.185 175.838 175.510 0.238 0.000 1.025 199 N CA 0.557 53.739 53.050 0.219 0.000 0.888 199 N CB -0.537 37.954 38.487 0.006 0.000 0.965 199 N HN 0.152 nan 8.380 nan 0.000 0.438 200 F N 1.773 121.755 119.950 0.053 0.000 2.388 200 F HA 0.392 4.913 4.527 -0.010 0.000 0.358 200 F C 0.312 176.121 175.800 0.014 0.000 1.122 200 F CA -1.148 56.861 58.000 0.013 0.000 1.056 200 F CB 0.382 39.389 39.000 0.012 0.000 1.155 200 F HN -0.171 nan 8.300 nan 0.000 0.461 201 T N 0.559 115.047 114.554 -0.110 0.000 2.864 201 T HA 0.314 4.667 4.350 0.004 0.000 0.289 201 T C 0.791 175.274 174.700 -0.361 0.000 1.082 201 T CA -0.062 61.835 62.100 -0.338 0.000 1.009 201 T CB 1.176 69.981 68.868 -0.105 0.000 1.234 201 T HN 0.492 nan 8.240 nan 0.000 0.526 202 S N -1.061 114.473 115.700 -0.276 0.000 2.584 202 S HA -0.057 4.416 4.470 0.004 0.000 0.240 202 S C 1.318 175.880 174.600 -0.064 0.000 0.975 202 S CA 1.208 59.301 58.200 -0.177 0.000 0.949 202 S CB -0.657 62.453 63.200 -0.150 0.000 0.761 202 S HN 0.779 nan 8.310 nan 0.000 0.536 203 E N 0.665 120.847 120.200 -0.031 0.000 2.099 203 E HA 0.055 4.407 4.350 0.004 0.000 0.191 203 E C 1.908 178.540 176.600 0.054 0.000 0.962 203 E CA 0.634 57.039 56.400 0.009 0.000 0.826 203 E CB 0.085 29.788 29.700 0.005 0.000 0.788 203 E HN 0.565 nan 8.360 nan 0.000 0.461 204 S N 0.541 116.306 115.700 0.109 0.000 2.502 204 S HA -0.168 4.305 4.470 0.004 0.000 0.219 204 S C 0.477 175.176 174.600 0.165 0.000 1.064 204 S CA 1.324 59.619 58.200 0.157 0.000 1.173 204 S CB -0.296 63.078 63.200 0.289 0.000 1.118 204 S HN 0.310 nan 8.310 nan 0.000 0.406 205 S N 1.386 117.291 115.700 0.342 0.000 4.012 205 S HA -0.063 4.409 4.470 0.004 0.000 0.494 205 S C -0.417 174.225 174.600 0.070 0.000 0.810 205 S CA 0.657 59.016 58.200 0.265 0.000 1.309 205 S CB -1.542 61.740 63.200 0.137 0.000 0.822 205 S HN 0.756 nan 8.310 nan 0.000 0.644 206 K N -0.547 119.805 120.400 -0.080 0.000 2.497 206 K HA 0.040 4.362 4.320 0.004 0.000 0.176 206 K C -0.945 175.496 176.600 -0.265 0.000 1.732 206 K CA -0.480 55.719 56.287 -0.146 0.000 0.631 206 K CB -0.991 31.468 32.500 -0.069 0.000 1.350 206 K HN 0.443 nan 8.250 nan 0.000 0.352 207 Q N 0.678 120.192 119.800 -0.476 0.000 2.805 207 Q HA 0.216 4.559 4.340 0.004 0.000 0.360 207 Q C -2.270 173.474 176.000 -0.427 0.000 0.832 207 Q CA -1.899 53.642 55.803 -0.437 0.000 1.020 207 Q CB 1.359 29.811 28.738 -0.476 0.000 1.444 207 Q HN 0.048 nan 8.270 nan 0.000 0.391 208 P HA -0.293 nan 4.420 nan 0.000 0.218 208 P C 1.114 178.055 177.300 -0.598 0.000 1.165 208 P CA 1.369 64.186 63.100 -0.473 0.000 0.922 208 P CB 0.221 31.796 31.700 -0.210 0.000 0.794 209 K N -0.652 119.573 120.400 -0.291 0.000 2.144 209 K HA -0.183 4.139 4.320 0.004 0.000 0.209 209 K C 2.223 178.727 176.600 -0.161 0.000 1.047 209 K CA 1.182 57.372 56.287 -0.162 0.000 0.927 209 K CB -1.277 31.152 32.500 -0.117 0.000 0.716 209 K HN 0.278 nan 8.250 nan 0.000 0.454 210 L N 0.250 121.349 121.223 -0.208 0.000 1.990 210 L HA -0.248 4.094 4.340 0.004 0.000 0.213 210 L C 2.475 179.327 176.870 -0.030 0.000 1.072 210 L CA 0.977 55.764 54.840 -0.088 0.000 0.755 210 L CB -0.424 41.541 42.059 -0.157 0.000 0.889 210 L HN 0.146 nan 8.230 nan 0.000 0.432 211 L N -0.628 120.474 121.223 -0.202 0.000 1.973 211 L HA -0.211 4.131 4.340 0.004 0.000 0.208 211 L C 2.370 179.174 176.870 -0.111 0.000 1.073 211 L CA 1.870 56.607 54.840 -0.172 0.000 0.746 211 L CB -1.068 40.851 42.059 -0.234 0.000 0.891 211 L HN 0.271 nan 8.230 nan 0.000 0.433 212 H N -0.570 118.442 119.070 -0.096 0.000 2.297 212 H HA -0.288 4.272 4.556 0.006 0.000 0.289 212 H C 2.377 177.637 175.328 -0.114 0.000 1.105 212 H CA 1.794 57.769 56.048 -0.121 0.000 1.219 212 H CB -0.330 29.377 29.762 -0.091 0.000 1.351 212 H HN 0.326 nan 8.280 nan 0.000 0.481 213 R N 0.878 121.404 120.500 0.042 0.000 2.136 213 R HA -0.207 4.136 4.340 0.004 0.000 0.242 213 R C 2.320 178.615 176.300 -0.009 0.000 1.131 213 R CA 2.237 58.354 56.100 0.027 0.000 0.937 213 R CB -0.498 29.840 30.300 0.062 0.000 0.863 213 R HN 0.182 nan 8.270 nan 0.000 0.435 214 V N 0.300 120.183 119.914 -0.052 0.000 2.255 214 V HA -0.274 3.849 4.120 0.004 0.000 0.247 214 V C 2.503 178.528 176.094 -0.116 0.000 1.051 214 V CA 1.977 64.206 62.300 -0.119 0.000 1.018 214 V CB -0.515 31.169 31.823 -0.232 0.000 0.641 214 V HN 0.230 nan 8.190 nan 0.000 0.445 215 V N 0.016 119.824 119.914 -0.176 0.000 2.250 215 V HA -0.363 3.760 4.120 0.004 0.000 0.250 215 V C 2.458 178.448 176.094 -0.174 0.000 1.060 215 V CA 2.504 64.628 62.300 -0.293 0.000 1.030 215 V CB -0.814 30.686 31.823 -0.537 0.000 0.643 215 V HN 0.646 nan 8.190 nan 0.000 0.445 216 E N -0.378 119.748 120.200 -0.123 0.000 2.049 216 E HA -0.356 3.996 4.350 0.004 0.000 0.198 216 E C 2.267 178.847 176.600 -0.033 0.000 1.007 216 E CA 1.684 58.044 56.400 -0.066 0.000 0.809 216 E CB -0.282 29.395 29.700 -0.038 0.000 0.749 216 E HN 0.556 nan 8.360 nan 0.000 0.450 217 Q N 1.183 120.966 119.800 -0.029 0.000 2.077 217 Q HA -0.185 4.157 4.340 0.004 0.000 0.206 217 Q C 2.033 178.034 176.000 0.003 0.000 0.989 217 Q CA 1.592 57.389 55.803 -0.011 0.000 0.853 217 Q CB -0.362 28.368 28.738 -0.013 0.000 0.907 217 Q HN 0.328 nan 8.270 nan 0.000 0.418 218 L N -0.081 121.147 121.223 0.007 0.000 2.093 218 L HA -0.199 4.144 4.340 0.004 0.000 0.208 218 L C 2.623 179.555 176.870 0.102 0.000 1.085 218 L CA 1.497 56.386 54.840 0.082 0.000 0.755 218 L CB -0.562 41.592 42.059 0.158 0.000 0.904 218 L HN 0.311 nan 8.230 nan 0.000 0.435 219 Q N -0.238 119.591 119.800 0.049 0.000 2.084 219 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 219 Q C 2.429 178.461 176.000 0.053 0.000 0.978 219 Q CA 1.813 57.648 55.803 0.053 0.000 0.844 219 Q CB -0.367 28.385 28.738 0.023 0.000 0.898 219 Q HN 0.303 nan 8.270 nan 0.000 0.426 220 K N 1.128 121.549 120.400 0.035 0.000 2.103 220 K HA -0.117 4.206 4.320 0.004 0.000 0.207 220 K C 2.168 178.794 176.600 0.043 0.000 1.048 220 K CA 1.307 57.613 56.287 0.031 0.000 0.930 220 K CB -0.994 31.517 32.500 0.018 0.000 0.716 220 K HN 0.411 nan 8.250 nan 0.000 0.444 221 V N -1.896 118.051 119.914 0.054 0.000 2.759 221 V HA 0.164 4.286 4.120 0.004 0.000 0.256 221 V C 1.365 177.513 176.094 0.090 0.000 1.080 221 V CA 1.696 64.034 62.300 0.063 0.000 1.101 221 V CB -1.121 30.728 31.823 0.042 0.000 0.698 221 V HN 0.617 nan 8.190 nan 0.000 0.477 222 R N -3.268 117.297 120.500 0.108 0.000 3.535 222 R HA -0.194 4.148 4.340 0.004 0.000 0.487 222 R C 0.794 177.174 176.300 0.134 0.000 0.901 222 R CA 0.999 57.161 56.100 0.104 0.000 1.245 222 R CB -2.562 27.785 30.300 0.077 0.000 1.949 222 R HN 0.558 nan 8.270 nan 0.000 0.493 223 F N 1.651 121.602 119.950 0.001 0.000 2.059 223 F HA 0.234 4.762 4.527 0.003 0.000 0.289 223 F C 1.329 177.143 175.800 0.023 0.000 1.128 223 F CA 1.005 58.999 58.000 -0.011 0.000 1.181 223 F CB 0.192 39.176 39.000 -0.026 0.000 1.012 223 F HN -0.055 nan 8.300 nan 0.000 0.473 224 I N 1.467 122.069 120.570 0.053 0.000 2.648 224 I HA -0.009 4.163 4.170 0.004 0.000 0.284 224 I C 1.252 177.384 176.117 0.024 0.000 1.153 224 I CA 0.820 62.113 61.300 -0.013 0.000 1.426 224 I CB 1.019 39.110 38.000 0.150 0.000 1.381 224 I HN 0.367 nan 8.210 nan 0.000 0.571 225 T N -0.327 114.246 114.554 0.032 0.000 2.955 225 T HA 0.285 4.638 4.350 0.004 0.000 0.251 225 T C 0.036 174.830 174.700 0.157 0.000 1.002 225 T CA -0.142 62.022 62.100 0.105 0.000 0.970 225 T CB 0.349 69.313 68.868 0.160 0.000 1.091 225 T HN 0.586 nan 8.240 nan 0.000 0.495 226 D N -0.298 120.205 120.400 0.172 0.000 2.692 226 D HA 0.598 5.241 4.640 0.004 0.000 0.303 226 D C -1.406 175.028 176.300 0.224 0.000 1.278 226 D CA -0.437 53.687 54.000 0.207 0.000 0.852 226 D CB 1.604 42.537 40.800 0.222 0.000 1.375 226 D HN 0.039 nan 8.370 nan 0.000 0.453 227 T N 0.262 114.959 114.554 0.239 0.000 2.916 227 T HA 0.419 4.772 4.350 0.004 0.000 0.298 227 T C 0.471 175.236 174.700 0.108 0.000 1.031 227 T CA -0.498 61.699 62.100 0.162 0.000 0.993 227 T CB 1.367 70.427 68.868 0.319 0.000 1.045 227 T HN 0.243 nan 8.240 nan 0.000 0.454 228 L N 1.327 122.484 121.223 -0.110 0.000 2.349 228 L HA 0.365 4.707 4.340 0.004 0.000 0.200 228 L C 1.133 177.867 176.870 -0.226 0.000 1.064 228 L CA 0.056 54.799 54.840 -0.162 0.000 0.821 228 L CB 0.127 42.013 42.059 -0.289 0.000 1.027 228 L HN 0.712 nan 8.230 nan 0.000 0.476 229 S N -0.292 115.227 115.700 -0.303 0.000 2.579 229 S HA 0.600 5.072 4.470 0.004 0.000 0.272 229 S C -0.912 173.635 174.600 -0.088 0.000 1.141 229 S CA -0.750 57.338 58.200 -0.186 0.000 0.843 229 S CB 2.531 65.587 63.200 -0.239 0.000 1.122 229 S HN 0.150 nan 8.310 nan 0.000 0.468 230 K N 1.221 121.652 120.400 0.051 0.000 2.690 230 K HA 0.503 4.825 4.320 0.004 0.000 0.264 230 K C -0.132 176.560 176.600 0.154 0.000 1.040 230 K CA -0.492 55.924 56.287 0.214 0.000 0.946 230 K CB 0.899 33.591 32.500 0.321 0.000 1.268 230 K HN 0.966 nan 8.250 nan 0.000 0.473 231 G N 1.994 110.910 108.800 0.194 0.000 2.557 231 G HA2 0.168 4.131 3.960 0.004 0.000 0.302 231 G HA3 0.168 4.131 3.960 0.004 0.000 0.302 231 G C 0.505 175.568 174.900 0.272 0.000 1.311 231 G CA -0.455 44.749 45.100 0.173 0.000 1.030 231 G HN 0.779 nan 8.290 nan 0.000 0.509 232 E N -1.806 118.484 120.200 0.149 0.000 2.106 232 E HA -0.144 4.209 4.350 0.004 0.000 0.192 232 E C 1.820 178.387 176.600 -0.055 0.000 0.984 232 E CA 1.760 58.183 56.400 0.037 0.000 0.806 232 E CB -0.311 29.383 29.700 -0.011 0.000 0.750 232 E HN 0.458 nan 8.360 nan 0.000 0.458 233 T N -1.961 112.611 114.554 0.030 0.000 3.023 233 T HA 0.176 4.528 4.350 0.004 0.000 0.253 233 T C 0.431 175.184 174.700 0.088 0.000 1.038 233 T CA -0.320 61.809 62.100 0.049 0.000 0.962 233 T CB 0.255 69.174 68.868 0.085 0.000 1.018 233 T HN 0.059 nan 8.240 nan 0.000 0.521 234 K N 0.159 120.633 120.400 0.122 0.000 2.553 234 K HA 0.521 4.844 4.320 0.004 0.000 0.250 234 K C -2.157 174.569 176.600 0.209 0.000 0.953 234 K CA -0.985 55.383 56.287 0.134 0.000 0.800 234 K CB 1.706 34.254 32.500 0.079 0.000 1.243 234 K HN 0.076 nan 8.250 nan 0.000 0.435 235 F N 5.181 125.155 119.950 0.040 0.000 2.480 235 F HA 0.579 5.108 4.527 0.003 0.000 0.329 235 F C -1.087 174.720 175.800 0.012 0.000 1.091 235 F CA -0.702 57.320 58.000 0.036 0.000 0.972 235 F CB 1.393 40.425 39.000 0.053 0.000 1.150 235 F HN 0.426 nan 8.300 nan 0.000 0.467 236 M N 5.812 124.924 119.600 -0.814 0.000 2.204 236 M HA 0.642 5.124 4.480 0.004 0.000 0.293 236 M C -0.309 175.435 176.300 -0.927 0.000 0.994 236 M CA -0.535 54.384 55.300 -0.636 0.000 0.925 236 M CB 1.747 34.143 32.600 -0.340 0.000 1.577 236 M HN 0.807 nan 8.290 nan 0.000 0.439 237 G N 1.620 110.008 108.800 -0.687 0.000 2.634 237 G HA2 0.715 4.678 3.960 0.004 0.000 0.309 237 G HA3 0.715 4.678 3.960 0.004 0.000 0.309 237 G C -1.844 172.983 174.900 -0.121 0.000 1.299 237 G CA -0.515 44.337 45.100 -0.414 0.000 0.798 237 G HN 0.466 nan 8.290 nan 0.000 0.490 238 V N -0.414 119.496 119.914 -0.008 0.000 2.881 238 V HA 0.739 4.861 4.120 0.004 0.000 0.316 238 V C 0.446 176.485 176.094 -0.092 0.000 1.070 238 V CA -0.173 62.123 62.300 -0.007 0.000 0.976 238 V CB 0.895 32.730 31.823 0.019 0.000 1.038 238 V HN 1.526 nan 8.190 nan 0.000 0.446 239 C N 2.237 121.410 119.300 -0.212 0.000 3.314 239 C HA 0.916 5.378 4.460 0.004 0.000 0.344 239 C C -1.115 173.566 174.990 -0.515 0.000 1.461 239 C CA -0.625 58.095 59.018 -0.497 0.000 1.249 239 C CB 1.404 28.550 27.740 -0.990 0.000 1.632 239 C HN 1.096 nan 8.230 nan 0.000 0.452 240 Q N 0.706 120.098 119.800 -0.681 0.000 2.403 240 Q HA 0.554 4.896 4.340 0.004 0.000 0.267 240 Q C -1.908 173.928 176.000 -0.274 0.000 0.991 240 Q CA -0.629 54.900 55.803 -0.455 0.000 0.906 240 Q CB 1.475 29.881 28.738 -0.553 0.000 1.422 240 Q HN 0.903 nan 8.270 nan 0.000 0.400 241 L N 3.850 124.929 121.223 -0.240 0.000 2.461 241 L HA 0.327 4.670 4.340 0.004 0.000 0.272 241 L C -1.899 174.855 176.870 -0.193 0.000 1.197 241 L CA -1.763 52.909 54.840 -0.279 0.000 0.836 241 L CB 0.314 41.873 42.059 -0.833 0.000 1.105 241 L HN 0.560 nan 8.230 nan 0.000 0.477 242 P HA 0.111 nan 4.420 nan 0.000 0.274 242 P C -0.350 176.966 177.300 0.026 0.000 1.291 242 P CA -0.005 63.090 63.100 -0.008 0.000 0.815 242 P CB 0.471 32.175 31.700 0.008 0.000 0.897 243 S N 2.413 118.173 115.700 0.100 0.000 2.564 243 S HA 0.408 4.880 4.470 0.004 0.000 0.278 243 S C 1.331 175.993 174.600 0.104 0.000 1.333 243 S CA 0.081 58.380 58.200 0.167 0.000 1.048 243 S CB -0.004 63.294 63.200 0.163 0.000 0.900 243 S HN 0.404 nan 8.310 nan 0.000 0.505 244 E N 1.119 121.383 120.200 0.108 0.000 2.415 244 E HA 0.264 4.617 4.350 0.004 0.000 0.197 244 E C 0.932 177.569 176.600 0.061 0.000 1.007 244 E CA 0.730 57.174 56.400 0.073 0.000 0.890 244 E CB -1.359 28.382 29.700 0.068 0.000 0.891 244 E HN 1.123 nan 8.360 nan 0.000 0.496 250 Y N 1.373 121.654 120.300 -0.032 0.000 2.426 250 Y HA 0.290 4.843 4.550 0.004 0.000 0.344 250 Y C -1.752 174.095 175.900 -0.088 0.000 1.256 250 Y CA -1.085 56.982 58.100 -0.055 0.000 1.451 250 Y CB 0.163 38.574 38.460 -0.082 0.000 1.342 250 Y HN 0.431 nan 8.280 nan 0.000 0.600 251 P HA 0.176 nan 4.420 nan 0.000 0.278 251 P C -1.335 175.946 177.300 -0.032 0.000 1.266 251 P CA -0.421 62.737 63.100 0.096 0.000 0.807 251 P CB 0.590 32.359 31.700 0.116 0.000 1.094 252 H N 0.062 119.120 119.070 -0.020 0.000 2.562 252 H HA 0.467 5.026 4.556 0.004 0.000 0.314 252 H C 0.137 175.451 175.328 -0.023 0.000 1.079 252 H CA 0.068 56.010 56.048 -0.177 0.000 1.349 252 H CB 0.492 29.816 29.762 -0.729 0.000 1.432 252 H HN 0.093 nan 8.280 nan 0.000 0.479 253 R N 1.793 122.284 120.500 -0.017 0.000 2.668 253 R HA 0.432 4.774 4.340 0.004 0.000 0.279 253 R C -0.015 176.203 176.300 -0.138 0.000 0.976 253 R CA -0.980 55.083 56.100 -0.061 0.000 0.978 253 R CB 0.858 31.100 30.300 -0.096 0.000 1.133 253 R HN 0.497 nan 8.270 nan 0.000 0.484 254 R N 1.464 121.766 120.500 -0.331 0.000 2.641 254 R HA 0.395 4.738 4.340 0.004 0.000 0.269 254 R C -0.067 176.118 176.300 -0.192 0.000 1.074 254 R CA -0.217 55.675 56.100 -0.347 0.000 1.133 254 R CB 0.466 30.481 30.300 -0.475 0.000 1.029 254 R HN 0.732 nan 8.270 nan 0.000 0.488 255 I N 0.541 121.026 120.570 -0.143 0.000 2.775 255 I HA 0.302 4.474 4.170 0.004 0.000 0.295 255 I C -1.760 174.323 176.117 -0.057 0.000 1.287 255 I CA -0.616 60.644 61.300 -0.066 0.000 1.029 255 I CB 2.612 40.613 38.000 0.001 0.000 1.282 255 I HN 0.397 nan 8.210 nan 0.000 0.426 256 D N 7.420 127.814 120.400 -0.010 0.000 2.671 256 D HA 0.663 5.305 4.640 0.004 0.000 0.232 256 D C -0.947 175.392 176.300 0.065 0.000 1.114 256 D CA 0.002 54.003 54.000 0.002 0.000 0.858 256 D CB 2.808 43.595 40.800 -0.022 0.000 1.544 256 D HN 0.450 nan 8.370 nan 0.000 0.471 257 I N 0.907 121.546 120.570 0.116 0.000 2.533 257 I HA 0.461 4.633 4.170 0.004 0.000 0.290 257 I C -0.430 175.736 176.117 0.082 0.000 1.056 257 I CA -0.828 60.543 61.300 0.119 0.000 1.057 257 I CB 2.033 40.138 38.000 0.174 0.000 1.240 257 I HN -0.024 nan 8.210 nan 0.000 0.423 258 R N 4.681 125.194 120.500 0.023 0.000 2.561 258 R HA 0.613 4.955 4.340 0.004 0.000 0.297 258 R C -1.333 175.002 176.300 0.058 0.000 0.969 258 R CA -0.928 55.175 56.100 0.006 0.000 0.879 258 R CB 2.705 32.931 30.300 -0.123 0.000 1.178 258 R HN 0.381 nan 8.270 nan 0.000 0.445 259 L N 4.525 125.808 121.223 0.099 0.000 2.264 259 L HA 0.459 4.802 4.340 0.004 0.000 0.289 259 L C -1.023 175.991 176.870 0.240 0.000 1.044 259 L CA -0.249 54.699 54.840 0.179 0.000 0.807 259 L CB 0.872 43.031 42.059 0.167 0.000 1.192 259 L HN 0.505 nan 8.230 nan 0.000 0.425 260 I N 6.484 127.188 120.570 0.224 0.000 2.569 260 I HA 0.456 4.628 4.170 0.004 0.000 0.296 260 I C -2.266 173.808 176.117 -0.072 0.000 1.028 260 I CA -2.456 58.926 61.300 0.136 0.000 1.082 260 I CB 1.625 39.759 38.000 0.223 0.000 1.264 260 I HN 0.398 nan 8.210 nan 0.000 0.429 261 P HA 0.082 nan 4.420 nan 0.000 0.268 261 P C 0.666 177.775 177.300 -0.318 0.000 1.204 261 P CA -0.120 62.505 63.100 -0.791 0.000 0.768 261 P CB 0.882 32.200 31.700 -0.637 0.000 0.842 262 K N 3.325 123.545 120.400 -0.299 0.000 2.152 262 K HA -0.194 4.129 4.320 0.004 0.000 0.206 262 K C 0.979 177.550 176.600 -0.047 0.000 1.048 262 K CA 1.806 57.995 56.287 -0.163 0.000 0.933 262 K CB -0.225 32.192 32.500 -0.139 0.000 0.721 262 K HN 0.446 nan 8.250 nan 0.000 0.447 263 D N -0.375 119.990 120.400 -0.059 0.000 2.349 263 D HA -0.110 4.532 4.640 0.004 0.000 0.224 263 D C 0.818 177.150 176.300 0.052 0.000 1.029 263 D CA 0.561 54.571 54.000 0.016 0.000 0.879 263 D CB 0.226 41.021 40.800 -0.008 0.000 0.906 263 D HN 0.434 nan 8.370 nan 0.000 0.528 264 Q N -1.348 118.481 119.800 0.048 0.000 2.164 264 Q HA 0.049 4.392 4.340 0.004 0.000 0.226 264 Q C 0.803 176.887 176.000 0.139 0.000 0.813 264 Q CA -0.394 55.469 55.803 0.101 0.000 0.978 264 Q CB 0.292 29.080 28.738 0.083 0.000 1.149 264 Q HN 0.151 nan 8.270 nan 0.000 0.489 265 Y N 0.262 120.516 120.300 -0.076 0.000 2.165 265 Y HA -0.301 4.251 4.550 0.003 0.000 0.286 265 Y C 1.348 177.122 175.900 -0.211 0.000 1.155 265 Y CA 1.764 59.753 58.100 -0.185 0.000 1.164 265 Y CB -0.026 38.211 38.460 -0.371 0.000 0.978 265 Y HN 0.090 nan 8.280 nan 0.000 0.513 266 Y N -2.018 118.356 120.300 0.123 0.000 2.220 266 Y HA -0.200 4.352 4.550 0.004 0.000 0.291 266 Y C 2.893 178.820 175.900 0.046 0.000 1.129 266 Y CA 1.408 59.531 58.100 0.038 0.000 1.161 266 Y CB -1.217 37.323 38.460 0.133 0.000 0.997 266 Y HN 0.131 nan 8.280 nan 0.000 0.522 267 C N -0.089 119.328 119.300 0.195 0.000 2.411 267 C HA -0.180 4.283 4.460 0.004 0.000 0.279 267 C C 2.990 178.068 174.990 0.148 0.000 1.288 267 C CA 1.454 60.555 59.018 0.137 0.000 1.764 267 C CB -1.561 26.234 27.740 0.093 0.000 1.974 267 C HN 0.786 nan 8.230 nan 0.000 0.498 268 G N -0.200 108.669 108.800 0.115 0.000 2.404 268 G HA2 -0.137 3.825 3.960 0.004 0.000 0.215 268 G HA3 -0.137 3.825 3.960 0.004 0.000 0.215 268 G C 1.682 176.735 174.900 0.254 0.000 1.174 268 G CA 1.171 46.386 45.100 0.191 0.000 0.780 268 G HN 0.382 nan 8.290 nan 0.000 0.537 269 V N 0.681 120.583 119.914 -0.020 0.000 2.407 269 V HA -0.140 3.982 4.120 0.004 0.000 0.248 269 V C 2.659 178.873 176.094 0.199 0.000 1.055 269 V CA 1.621 63.938 62.300 0.027 0.000 1.049 269 V CB -0.457 31.314 31.823 -0.087 0.000 0.662 269 V HN 0.341 nan 8.190 nan 0.000 0.455 270 L N -0.472 120.886 121.223 0.225 0.000 1.937 270 L HA -0.214 4.129 4.340 0.004 0.000 0.213 270 L C 2.324 179.308 176.870 0.191 0.000 1.077 270 L CA 2.385 57.370 54.840 0.242 0.000 0.758 270 L CB -1.005 41.194 42.059 0.233 0.000 0.888 270 L HN 0.400 nan 8.230 nan 0.000 0.433 271 Y N -0.394 119.933 120.300 0.045 0.000 2.096 271 Y HA -0.382 4.173 4.550 0.007 0.000 0.276 271 Y C 2.116 177.865 175.900 -0.251 0.000 1.209 271 Y CA 2.411 60.431 58.100 -0.134 0.000 1.137 271 Y CB -0.613 37.695 38.460 -0.252 0.000 0.956 271 Y HN 0.283 nan 8.280 nan 0.000 0.506 272 F N -1.046 119.042 119.950 0.230 0.000 2.748 272 F HA -0.068 4.461 4.527 0.003 0.000 0.299 272 F C 2.201 178.040 175.800 0.065 0.000 1.154 272 F CA 1.335 59.428 58.000 0.154 0.000 1.446 272 F CB -0.538 38.553 39.000 0.152 0.000 1.112 272 F HN -0.034 nan 8.300 nan 0.000 0.584 273 T N -1.127 113.517 114.554 0.150 0.000 2.976 273 T HA 0.243 4.595 4.350 0.004 0.000 0.257 273 T C 1.637 176.361 174.700 0.039 0.000 1.051 273 T CA 0.762 62.930 62.100 0.113 0.000 1.141 273 T CB -0.732 68.211 68.868 0.125 0.000 0.881 273 T HN 0.426 nan 8.240 nan 0.000 0.461 274 G N 1.951 110.746 108.800 -0.008 0.000 2.591 274 G HA2 -0.288 3.675 3.960 0.004 0.000 0.278 274 G HA3 -0.288 3.675 3.960 0.004 0.000 0.278 274 G C 0.423 175.365 174.900 0.071 0.000 1.293 274 G CA 0.090 45.179 45.100 -0.017 0.000 0.930 274 G HN 1.019 nan 8.290 nan 0.000 0.562 275 S N -0.849 114.888 115.700 0.062 0.000 2.611 275 S HA 0.194 4.666 4.470 0.004 0.000 0.252 275 S C 1.005 175.611 174.600 0.010 0.000 1.369 275 S CA 1.222 59.440 58.200 0.029 0.000 0.975 275 S CB 0.444 63.675 63.200 0.051 0.000 0.937 275 S HN 0.675 nan 8.310 nan 0.000 0.584 276 D N 0.245 120.616 120.400 -0.048 0.000 2.219 276 D HA -0.050 4.593 4.640 0.004 0.000 0.205 276 D C 1.852 178.117 176.300 -0.058 0.000 0.970 276 D CA 1.240 55.181 54.000 -0.098 0.000 0.851 276 D CB -0.179 40.569 40.800 -0.086 0.000 0.943 276 D HN 0.579 nan 8.370 nan 0.000 0.488 277 I N -0.426 120.149 120.570 0.008 0.000 2.193 277 I HA -0.145 4.028 4.170 0.004 0.000 0.240 277 I C 2.113 178.246 176.117 0.026 0.000 1.084 277 I CA 0.955 62.268 61.300 0.022 0.000 1.365 277 I CB -1.604 36.428 38.000 0.053 0.000 1.064 277 I HN -0.032 nan 8.210 nan 0.000 0.410 278 F N 3.106 123.041 119.950 -0.025 0.000 2.085 278 F HA -0.312 4.217 4.527 0.004 0.000 0.299 278 F C 2.091 177.886 175.800 -0.008 0.000 1.096 278 F CA 2.325 60.330 58.000 0.007 0.000 1.227 278 F CB -0.900 38.099 39.000 -0.002 0.000 0.983 278 F HN 0.188 nan 8.300 nan 0.000 0.482 279 N N -0.193 118.327 118.700 -0.299 0.000 2.106 279 N HA -0.113 4.629 4.740 0.004 0.000 0.188 279 N C 2.097 177.415 175.510 -0.320 0.000 1.029 279 N CA 2.140 54.960 53.050 -0.383 0.000 0.848 279 N CB -0.462 37.837 38.487 -0.312 0.000 1.007 279 N HN 0.372 nan 8.380 nan 0.000 0.423 280 K N 1.225 121.501 120.400 -0.205 0.000 2.032 280 K HA -0.123 4.199 4.320 0.004 0.000 0.209 280 K C 1.720 178.237 176.600 -0.138 0.000 1.048 280 K CA 1.954 58.158 56.287 -0.139 0.000 0.927 280 K CB -1.462 30.989 32.500 -0.082 0.000 0.712 280 K HN 0.391 nan 8.250 nan 0.000 0.441 281 N N -0.425 118.196 118.700 -0.133 0.000 2.084 281 N HA -0.112 4.630 4.740 0.004 0.000 0.190 281 N C 2.077 177.504 175.510 -0.138 0.000 1.030 281 N CA 1.609 54.626 53.050 -0.055 0.000 0.849 281 N CB -0.178 38.347 38.487 0.065 0.000 1.012 281 N HN 0.503 nan 8.380 nan 0.000 0.423 282 M N 1.292 120.669 119.600 -0.372 0.000 2.080 282 M HA -0.121 4.362 4.480 0.004 0.000 0.260 282 M C 1.705 177.745 176.300 -0.433 0.000 1.068 282 M CA 1.504 56.458 55.300 -0.578 0.000 1.109 282 M CB 0.117 32.224 32.600 -0.822 0.000 1.342 282 M HN 0.017 nan 8.290 nan 0.000 0.405 283 R N 0.569 120.879 120.500 -0.317 0.000 2.120 283 R HA -0.060 4.283 4.340 0.004 0.000 0.234 283 R C 2.247 178.443 176.300 -0.174 0.000 1.123 283 R CA 1.496 57.462 56.100 -0.224 0.000 0.975 283 R CB -1.455 28.752 30.300 -0.156 0.000 0.866 283 R HN 0.582 nan 8.270 nan 0.000 0.446 284 A N 1.051 123.789 122.820 -0.137 0.000 1.873 284 A HA -0.223 4.100 4.320 0.004 0.000 0.215 284 A C 2.131 179.681 177.584 -0.058 0.000 1.186 284 A CA 1.794 53.788 52.037 -0.071 0.000 0.616 284 A CB -0.745 18.240 19.000 -0.025 0.000 0.823 284 A HN 0.434 nan 8.150 nan 0.000 0.442 285 H N 0.387 119.337 119.070 -0.201 0.000 2.267 285 H HA -0.039 4.520 4.556 0.004 0.000 0.297 285 H C 2.171 177.361 175.328 -0.230 0.000 1.080 285 H CA 2.310 58.221 56.048 -0.228 0.000 1.278 285 H CB -0.674 28.784 29.762 -0.506 0.000 1.365 285 H HN 0.355 nan 8.280 nan 0.000 0.489 286 A N 0.751 123.282 122.820 -0.482 0.000 1.971 286 A HA -0.225 4.097 4.320 0.004 0.000 0.222 286 A C 2.477 179.946 177.584 -0.192 0.000 1.182 286 A CA 2.030 53.845 52.037 -0.370 0.000 0.649 286 A CB -1.148 17.701 19.000 -0.251 0.000 0.818 286 A HN 0.509 nan 8.150 nan 0.000 0.458 287 L N -0.479 120.643 121.223 -0.169 0.000 2.093 287 L HA -0.094 4.249 4.340 0.004 0.000 0.208 287 L C 2.087 178.884 176.870 -0.122 0.000 1.085 287 L CA 2.495 57.267 54.840 -0.114 0.000 0.755 287 L CB -0.875 41.133 42.059 -0.086 0.000 0.904 287 L HN 0.380 nan 8.230 nan 0.000 0.435 288 E N 0.084 120.202 120.200 -0.138 0.000 2.085 288 E HA -0.180 4.172 4.350 0.004 0.000 0.194 288 E C 2.034 178.563 176.600 -0.120 0.000 0.994 288 E CA 1.288 57.631 56.400 -0.095 0.000 0.801 288 E CB -0.231 29.455 29.700 -0.024 0.000 0.743 288 E HN 0.437 nan 8.360 nan 0.000 0.453 289 K N -0.762 119.517 120.400 -0.202 0.000 2.504 289 K HA 0.075 4.397 4.320 0.004 0.000 0.195 289 K C 0.583 177.101 176.600 -0.136 0.000 1.036 289 K CA 0.685 56.906 56.287 -0.110 0.000 0.984 289 K CB 0.220 32.663 32.500 -0.094 0.000 0.788 289 K HN 0.265 nan 8.250 nan 0.000 0.488 290 G N 1.521 110.190 108.800 -0.219 0.000 2.255 290 G HA2 -0.224 3.738 3.960 0.004 0.000 0.239 290 G HA3 -0.224 3.738 3.960 0.004 0.000 0.239 290 G C -0.519 173.981 174.900 -0.666 0.000 1.083 290 G CA -0.506 44.364 45.100 -0.385 0.000 0.826 290 G HN 0.162 nan 8.290 nan 0.000 0.493 291 F N -0.444 119.426 119.950 -0.134 0.000 2.569 291 F HA 0.684 5.212 4.527 0.002 0.000 0.312 291 F C 0.311 176.026 175.800 -0.143 0.000 1.109 291 F CA -0.458 57.461 58.000 -0.135 0.000 0.919 291 F CB 2.441 41.348 39.000 -0.155 0.000 1.211 291 F HN 0.107 nan 8.300 nan 0.000 0.446 292 T N 4.645 119.262 114.554 0.104 0.000 2.829 292 T HA 0.811 5.163 4.350 0.004 0.000 0.282 292 T C -0.655 174.046 174.700 0.001 0.000 0.990 292 T CA -0.280 61.831 62.100 0.018 0.000 1.028 292 T CB 0.266 69.129 68.868 -0.009 0.000 0.951 292 T HN 0.454 nan 8.240 nan 0.000 0.460 293 I N 5.263 125.805 120.570 -0.046 0.000 2.730 293 I HA 0.535 4.707 4.170 0.004 0.000 0.298 293 I C -0.095 175.981 176.117 -0.069 0.000 1.089 293 I CA -1.091 60.165 61.300 -0.073 0.000 1.041 293 I CB 2.313 40.238 38.000 -0.125 0.000 1.235 293 I HN 0.811 nan 8.210 nan 0.000 0.423 294 N N 3.133 121.786 118.700 -0.079 0.000 3.039 294 N HA 0.170 4.913 4.740 0.004 0.000 0.257 294 N C -0.141 175.234 175.510 -0.225 0.000 1.497 294 N CA -0.615 52.348 53.050 -0.144 0.000 0.861 294 N CB 1.418 39.810 38.487 -0.159 0.000 1.479 294 N HN 0.501 nan 8.380 nan 0.000 0.547 295 E N -0.077 119.801 120.200 -0.535 0.000 2.472 295 E HA -0.141 4.211 4.350 0.004 0.000 0.200 295 E C 0.262 176.598 176.600 -0.440 0.000 1.046 295 E CA 1.363 57.400 56.400 -0.604 0.000 0.871 295 E CB -0.508 28.447 29.700 -1.242 0.000 0.806 295 E HN 0.670 nan 8.360 nan 0.000 0.533 296 Y N 1.177 121.452 120.300 -0.042 0.000 2.506 296 Y HA 0.199 4.758 4.550 0.014 0.000 0.287 296 Y C 1.609 177.501 175.900 -0.013 0.000 1.147 296 Y CA 0.527 58.616 58.100 -0.019 0.000 1.241 296 Y CB -0.159 38.282 38.460 -0.031 0.000 1.279 296 Y HN 0.105 nan 8.280 nan 0.000 0.527 297 T N -1.762 112.867 114.554 0.125 0.000 2.778 297 T HA 0.620 4.972 4.350 0.004 0.000 0.293 297 T C -1.230 173.457 174.700 -0.022 0.000 1.144 297 T CA -0.781 61.348 62.100 0.047 0.000 1.010 297 T CB 1.870 70.773 68.868 0.058 0.000 1.325 297 T HN 0.094 nan 8.240 nan 0.000 0.515 298 I N 0.109 120.634 120.570 -0.075 0.000 2.466 298 I HA 0.715 4.887 4.170 0.004 0.000 0.289 298 I C -1.199 174.872 176.117 -0.076 0.000 1.026 298 I CA -0.924 60.298 61.300 -0.129 0.000 1.078 298 I CB 1.339 39.159 38.000 -0.301 0.000 1.249 298 I HN 0.697 nan 8.210 nan 0.000 0.429 299 R N 7.343 127.873 120.500 0.049 0.000 2.651 299 R HA 0.517 4.859 4.340 0.004 0.000 0.278 299 R C -2.816 173.599 176.300 0.193 0.000 1.010 299 R CA -1.746 54.414 56.100 0.099 0.000 0.896 299 R CB 2.163 32.483 30.300 0.033 0.000 1.211 299 R HN 0.352 nan 8.270 nan 0.000 0.456 300 P HA 0.085 nan 4.420 nan 0.000 0.271 300 P C -0.495 176.702 177.300 -0.171 0.000 1.218 300 P CA -0.316 62.657 63.100 -0.212 0.000 0.780 300 P CB 0.735 32.347 31.700 -0.148 0.000 0.901 301 L N 1.632 122.707 121.223 -0.246 0.000 2.657 301 L HA 0.768 5.111 4.340 0.004 0.000 0.152 301 L C 1.599 178.397 176.870 -0.121 0.000 1.773 301 L CA 0.788 55.540 54.840 -0.147 0.000 3.024 301 L CB -1.050 40.932 42.059 -0.129 0.000 3.023 301 L HN 0.744 nan 8.230 nan 0.000 0.780 302 G N -2.891 105.847 108.800 -0.103 0.000 2.327 302 G HA2 0.465 4.427 3.960 0.004 0.000 0.291 302 G HA3 0.465 4.427 3.960 0.004 0.000 0.291 302 G C -1.347 173.516 174.900 -0.062 0.000 1.290 302 G CA -0.413 44.639 45.100 -0.079 0.000 0.857 302 G HN 0.571 nan 8.290 nan 0.000 0.520 303 V N -0.629 119.257 119.914 -0.048 0.000 2.872 303 V HA 0.594 4.717 4.120 0.004 0.000 0.307 303 V C 2.047 178.121 176.094 -0.034 0.000 1.072 303 V CA 2.963 65.240 62.300 -0.038 0.000 1.148 303 V CB -0.308 31.497 31.823 -0.030 0.000 0.954 303 V HN 3.040 nan 8.190 nan 0.000 0.490 304 T N 1.055 115.591 114.554 -0.030 0.000 10.012 304 T HA 0.025 4.377 4.350 0.004 0.000 0.364 304 T C 2.293 176.975 174.700 -0.029 0.000 1.801 304 T CA 3.254 65.339 62.100 -0.026 0.000 2.812 304 T CB -1.623 67.232 68.868 -0.021 0.000 2.543 304 T HN 3.063 nan 8.240 nan 0.000 1.030 305 G N -0.857 107.921 108.800 -0.037 0.000 2.527 305 G HA2 0.289 4.252 3.960 0.004 0.000 0.218 305 G HA3 0.289 4.252 3.960 0.004 0.000 0.218 305 G C 1.649 176.525 174.900 -0.040 0.000 1.177 305 G CA 1.541 46.615 45.100 -0.043 0.000 0.695 305 G HN 2.326 nan 8.290 nan 0.000 0.517 306 V N 1.072 120.968 119.914 -0.030 0.000 2.500 306 V HA 0.568 4.690 4.120 0.004 0.000 0.267 306 V C 0.852 176.930 176.094 -0.027 0.000 0.977 306 V CA 1.940 64.226 62.300 -0.024 0.000 1.151 306 V CB -0.674 31.138 31.823 -0.018 0.000 1.013 306 V HN 2.267 nan 8.190 nan 0.000 0.467 307 A N 3.400 126.202 122.820 -0.030 0.000 2.557 307 A HA 1.093 5.416 4.320 0.004 0.000 0.292 307 A C 0.100 177.669 177.584 -0.025 0.000 1.139 307 A CA -0.098 51.920 52.037 -0.031 0.000 0.665 307 A CB 1.486 20.459 19.000 -0.044 0.000 1.285 307 A HN 2.534 nan 8.150 nan 0.000 0.433 308 G N -1.307 107.481 108.800 -0.021 0.000 2.321 308 G HA2 0.589 4.552 3.960 0.004 0.000 0.296 308 G HA3 0.589 4.552 3.960 0.004 0.000 0.296 308 G C -0.885 174.013 174.900 -0.003 0.000 1.287 308 G CA 0.600 45.695 45.100 -0.009 0.000 0.846 308 G HN 1.671 nan 8.290 nan 0.000 0.508 309 E N -0.188 120.014 120.200 0.004 0.000 5.543 309 E HA 0.006 4.359 4.350 0.004 0.000 0.195 309 E C -2.762 173.842 176.600 0.007 0.000 1.088 309 E CA -0.515 55.889 56.400 0.006 0.000 1.256 309 E CB -0.366 29.339 29.700 0.007 0.000 0.832 309 E HN 0.514 nan 8.360 nan 0.000 0.314 310 P HA -0.119 nan 4.420 nan 0.000 0.260 310 P C -0.420 176.860 177.300 -0.034 0.000 1.147 310 P CA 0.305 63.393 63.100 -0.021 0.000 0.758 310 P CB 0.255 31.949 31.700 -0.009 0.000 0.744 311 L N 6.337 127.495 121.223 -0.108 0.000 2.399 311 L HA 0.456 4.798 4.340 0.004 0.000 0.266 311 L C -1.828 174.978 176.870 -0.106 0.000 1.114 311 L CA -2.215 52.536 54.840 -0.148 0.000 0.804 311 L CB -0.552 41.225 42.059 -0.470 0.000 1.146 311 L HN 0.284 nan 8.230 nan 0.000 0.451 312 P HA 0.204 nan 4.420 nan 0.000 0.271 312 P C -1.039 176.349 177.300 0.148 0.000 1.233 312 P CA -0.068 63.087 63.100 0.092 0.000 0.764 312 P CB 0.592 32.368 31.700 0.127 0.000 0.825 313 V N 3.909 123.908 119.914 0.142 0.000 2.447 313 V HA 0.178 4.301 4.120 0.004 0.000 0.292 313 V C 0.371 176.610 176.094 0.241 0.000 1.021 313 V CA -0.278 62.139 62.300 0.195 0.000 0.850 313 V CB 1.779 33.718 31.823 0.192 0.000 1.005 313 V HN 0.472 nan 8.190 nan 0.000 0.426 314 D N 2.586 123.078 120.400 0.153 0.000 2.349 314 D HA 0.162 4.805 4.640 0.004 0.000 0.214 314 D C 0.723 176.914 176.300 -0.182 0.000 1.063 314 D CA 0.648 54.722 54.000 0.123 0.000 0.847 314 D CB 1.151 41.992 40.800 0.067 0.000 0.933 314 D HN 0.688 nan 8.370 nan 0.000 0.513 315 S N -1.357 114.100 115.700 -0.405 0.000 2.645 315 S HA 0.155 4.627 4.470 0.004 0.000 0.268 315 S C 0.411 174.778 174.600 -0.389 0.000 1.110 315 S CA -0.778 56.845 58.200 -0.961 0.000 0.823 315 S CB 1.810 64.678 63.200 -0.553 0.000 1.091 315 S HN -0.175 nan 8.310 nan 0.000 0.466 316 E N 0.311 120.366 120.200 -0.242 0.000 2.110 316 E HA -0.192 4.161 4.350 0.004 0.000 0.193 316 E C 1.620 178.459 176.600 0.398 0.000 0.988 316 E CA 1.724 58.266 56.400 0.236 0.000 0.804 316 E CB -0.236 29.741 29.700 0.460 0.000 0.745 316 E HN 0.603 nan 8.360 nan 0.000 0.458 317 Q N 0.887 120.766 119.800 0.131 0.000 2.096 317 Q HA -0.221 4.121 4.340 0.004 0.000 0.208 317 Q C 1.694 177.820 176.000 0.210 0.000 0.993 317 Q CA 1.808 57.657 55.803 0.077 0.000 0.862 317 Q CB -0.269 28.302 28.738 -0.278 0.000 0.915 317 Q HN 0.254 nan 8.270 nan 0.000 0.416 318 D N -0.150 120.318 120.400 0.115 0.000 2.158 318 D HA -0.158 4.484 4.640 0.004 0.000 0.197 318 D C 1.712 178.188 176.300 0.295 0.000 0.995 318 D CA 1.035 55.118 54.000 0.138 0.000 0.846 318 D CB -0.231 40.682 40.800 0.189 0.000 0.941 318 D HN 0.311 nan 8.370 nan 0.000 0.456 319 I N -0.343 120.411 120.570 0.306 0.000 2.179 319 I HA -0.243 3.929 4.170 0.004 0.000 0.242 319 I C 2.008 178.192 176.117 0.113 0.000 1.088 319 I CA 0.831 62.239 61.300 0.180 0.000 1.357 319 I CB -0.346 37.667 38.000 0.021 0.000 1.051 319 I HN -0.103 nan 8.210 nan 0.000 0.409 320 F N 1.219 121.287 119.950 0.195 0.000 2.095 320 F HA -0.254 4.276 4.527 0.004 0.000 0.298 320 F C 2.317 178.213 175.800 0.159 0.000 1.104 320 F CA 1.661 59.809 58.000 0.246 0.000 1.232 320 F CB -0.563 38.664 39.000 0.378 0.000 0.987 320 F HN 0.087 nan 8.300 nan 0.000 0.475 321 D N -1.057 119.501 120.400 0.263 0.000 2.144 321 D HA -0.196 4.446 4.640 0.004 0.000 0.199 321 D C 2.104 178.354 176.300 -0.084 0.000 0.984 321 D CA 1.311 55.342 54.000 0.051 0.000 0.834 321 D CB -0.553 40.173 40.800 -0.123 0.000 0.955 321 D HN 0.290 nan 8.370 nan 0.000 0.465 322 Y N 0.691 120.919 120.300 -0.121 0.000 2.224 322 Y HA -0.103 4.450 4.550 0.006 0.000 0.289 322 Y C 2.219 177.910 175.900 -0.349 0.000 1.146 322 Y CA 0.871 58.761 58.100 -0.350 0.000 1.182 322 Y CB -0.325 37.710 38.460 -0.709 0.000 0.983 322 Y HN 0.064 nan 8.280 nan 0.000 0.524 323 I N -0.722 119.781 120.570 -0.112 0.000 3.875 323 I HA 0.100 4.272 4.170 0.004 0.000 0.329 323 I C 0.076 176.278 176.117 0.141 0.000 1.295 323 I CA -0.220 61.034 61.300 -0.077 0.000 1.129 323 I CB -0.687 37.135 38.000 -0.298 0.000 1.008 323 I HN 0.172 nan 8.210 nan 0.000 0.413 324 Q N 0.061 119.974 119.800 0.189 0.000 2.420 324 Q HA -0.229 4.113 4.340 0.004 0.000 0.367 324 Q C -1.791 174.496 176.000 0.479 0.000 1.369 324 Q CA 0.769 56.736 55.803 0.275 0.000 1.080 324 Q CB -2.208 26.652 28.738 0.204 0.000 1.223 324 Q HN 0.623 nan 8.270 nan 0.000 0.315 325 W N 1.792 123.244 121.300 0.254 0.000 2.936 325 W HA 0.501 5.165 4.660 0.006 0.000 0.338 325 W C 0.358 177.039 176.519 0.269 0.000 1.121 325 W CA -1.683 55.808 57.345 0.244 0.000 1.209 325 W CB 1.499 31.145 29.460 0.311 0.000 1.420 325 W HN 0.514 nan 8.180 nan 0.000 0.516 326 R N 2.391 123.054 120.500 0.271 0.000 2.784 326 R HA -0.011 4.331 4.340 0.004 0.000 0.266 326 R C -0.665 175.724 176.300 0.148 0.000 1.044 326 R CA -0.169 56.017 56.100 0.143 0.000 1.151 326 R CB 0.313 30.608 30.300 -0.007 0.000 1.037 326 R HN 0.536 nan 8.270 nan 0.000 0.478 327 Y N 3.161 123.354 120.300 -0.179 0.000 2.393 327 Y HA 0.184 4.737 4.550 0.004 0.000 0.338 327 Y C -0.478 175.029 175.900 -0.655 0.000 1.029 327 Y CA -0.185 57.483 58.100 -0.720 0.000 1.239 327 Y CB 0.521 38.636 38.460 -0.576 0.000 1.170 327 Y HN 0.503 nan 8.280 nan 0.000 0.515 328 R N 5.439 125.071 120.500 -1.446 0.000 2.234 328 R HA 0.164 4.507 4.340 0.004 0.000 0.324 328 R C -0.191 175.419 176.300 -1.149 0.000 1.054 328 R CA -0.411 55.182 56.100 -0.845 0.000 0.912 328 R CB 0.652 30.748 30.300 -0.340 0.000 1.030 328 R HN 0.767 nan 8.270 nan 0.000 0.455 329 E N 4.251 124.011 120.200 -0.733 0.000 2.409 329 E HA -0.027 4.325 4.350 0.004 0.000 0.257 329 E C -1.354 175.022 176.600 -0.372 0.000 1.150 329 E CA -1.484 54.633 56.400 -0.473 0.000 0.942 329 E CB 0.504 30.088 29.700 -0.193 0.000 0.979 329 E HN 0.365 nan 8.360 nan 0.000 0.447 330 P HA -0.335 nan 4.420 nan 0.000 0.217 330 P C 1.141 178.307 177.300 -0.224 0.000 1.158 330 P CA 1.970 64.959 63.100 -0.186 0.000 0.887 330 P CB -0.048 31.601 31.700 -0.085 0.000 0.792 331 K N 0.291 120.579 120.400 -0.187 0.000 2.020 331 K HA -0.178 4.145 4.320 0.004 0.000 0.212 331 K C 0.896 177.378 176.600 -0.197 0.000 1.050 331 K CA 2.007 58.192 56.287 -0.170 0.000 0.929 331 K CB -1.238 31.180 32.500 -0.137 0.000 0.714 331 K HN 0.079 nan 8.250 nan 0.000 0.443 332 D N 1.373 121.637 120.400 -0.227 0.000 2.396 332 D HA -0.032 4.610 4.640 0.004 0.000 0.255 332 D C 0.619 176.726 176.300 -0.320 0.000 1.224 332 D CA 0.374 54.237 54.000 -0.229 0.000 0.894 332 D CB -0.037 40.636 40.800 -0.213 0.000 0.939 332 D HN 0.380 nan 8.370 nan 0.000 0.506 333 R N -0.148 120.117 120.500 -0.391 0.000 2.427 333 R HA 0.147 4.489 4.340 0.004 0.000 0.262 333 R C 1.594 177.719 176.300 -0.292 0.000 0.943 333 R CA -0.119 55.595 56.100 -0.643 0.000 1.081 333 R CB 0.289 30.041 30.300 -0.914 0.000 1.166 333 R HN -0.032 nan 8.270 nan 0.000 0.534 334 S N 1.461 117.075 115.700 -0.143 0.000 2.387 334 S HA -0.193 4.279 4.470 0.004 0.000 0.230 334 S C 0.826 175.451 174.600 0.042 0.000 1.035 334 S CA 1.584 59.758 58.200 -0.043 0.000 1.014 334 S CB -0.097 63.075 63.200 -0.046 0.000 0.836 334 S HN 0.598 nan 8.310 nan 0.000 0.466 335 E N 0.000 120.255 120.200 0.092 0.000 2.725 335 E HA 0.000 4.352 4.350 0.004 0.000 0.291 335 E CA 0.000 56.508 56.400 0.181 0.000 0.976 335 E CB 0.000 29.752 29.700 0.086 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440