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 1bpb_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 0.000 176.307 176.300 0.012 0.000 2.045 91 D CA 0.000 54.006 54.000 0.010 0.000 0.868 91 D CB 0.000 40.804 40.800 0.008 0.000 0.688 92 D N -1.417 118.988 120.400 0.007 0.000 2.371 92 D HA 0.169 4.810 4.640 0.001 0.000 0.221 92 D C 1.769 178.071 176.300 0.003 0.000 0.986 92 D CA 2.320 56.322 54.000 0.005 0.000 0.899 92 D CB 0.097 40.895 40.800 -0.003 0.000 0.902 92 D HN 0.522 nan 8.370 nan 0.000 0.530 93 T N -1.427 113.131 114.554 0.006 0.000 3.039 93 T HA -0.001 4.350 4.350 0.001 0.000 0.250 93 T C 2.262 176.973 174.700 0.019 0.000 1.052 93 T CA 1.551 63.654 62.100 0.006 0.000 1.125 93 T CB -0.184 68.684 68.868 -0.000 0.000 0.908 93 T HN 0.340 nan 8.240 nan 0.000 0.473 94 S N 0.277 115.990 115.700 0.022 0.000 2.419 94 S HA -0.074 4.397 4.470 0.001 0.000 0.233 94 S C 2.296 176.922 174.600 0.043 0.000 1.016 94 S CA 1.926 60.144 58.200 0.029 0.000 0.974 94 S CB -0.718 62.496 63.200 0.024 0.000 0.786 94 S HN 0.454 nan 8.310 nan 0.000 0.492 95 S N 0.421 116.147 115.700 0.043 0.000 2.383 95 S HA -0.076 4.395 4.470 0.001 0.000 0.229 95 S C 2.062 176.715 174.600 0.090 0.000 1.030 95 S CA 1.727 59.963 58.200 0.059 0.000 1.002 95 S CB -0.670 62.553 63.200 0.038 0.000 0.829 95 S HN 0.695 nan 8.310 nan 0.000 0.467 96 S N 1.223 116.960 115.700 0.062 0.000 2.355 96 S HA 0.066 4.537 4.470 0.001 0.000 0.222 96 S C 1.765 176.436 174.600 0.118 0.000 1.031 96 S CA 1.190 59.434 58.200 0.073 0.000 0.993 96 S CB -0.403 62.807 63.200 0.017 0.000 0.859 96 S HN 0.504 nan 8.310 nan 0.000 0.453 97 I N 2.145 122.762 120.570 0.079 0.000 2.335 97 I HA -0.223 3.948 4.170 0.001 0.000 0.251 97 I C 1.901 178.072 176.117 0.091 0.000 1.129 97 I CA 0.909 62.254 61.300 0.074 0.000 1.402 97 I CB -0.475 37.553 38.000 0.048 0.000 1.069 97 I HN 0.256 nan 8.210 nan 0.000 0.424 98 N N 0.848 119.609 118.700 0.103 0.000 2.084 98 N HA -0.220 4.521 4.740 0.001 0.000 0.190 98 N C 1.710 177.288 175.510 0.113 0.000 1.030 98 N CA 1.318 54.425 53.050 0.095 0.000 0.849 98 N CB -0.588 37.950 38.487 0.085 0.000 1.012 98 N HN 0.265 nan 8.380 nan 0.000 0.423 99 F N 1.072 121.045 119.950 0.038 0.000 2.102 99 F HA -0.147 4.381 4.527 0.001 0.000 0.298 99 F C 1.814 177.647 175.800 0.055 0.000 1.105 99 F CA 0.896 58.928 58.000 0.053 0.000 1.239 99 F CB -0.245 38.765 39.000 0.016 0.000 0.991 99 F HN -0.077 nan 8.300 nan 0.000 0.474 100 L N 0.209 121.573 121.223 0.235 0.000 1.971 100 L HA -0.271 4.070 4.340 0.001 0.000 0.215 100 L C 2.628 179.508 176.870 0.018 0.000 1.072 100 L CA 2.385 57.303 54.840 0.130 0.000 0.758 100 L CB -1.874 40.251 42.059 0.110 0.000 0.889 100 L HN 0.178 nan 8.230 nan 0.000 0.433 101 T N -1.280 113.285 114.554 0.017 0.000 3.026 101 T HA -0.199 4.151 4.350 0.001 0.000 0.271 101 T C 1.856 176.546 174.700 -0.018 0.000 1.149 101 T CA 0.765 62.865 62.100 0.001 0.000 1.088 101 T CB -0.263 68.611 68.868 0.009 0.000 0.857 101 T HN 0.183 nan 8.240 nan 0.000 0.551 102 R N 0.104 120.567 120.500 -0.061 0.000 2.313 102 R HA 0.139 4.480 4.340 0.001 0.000 0.199 102 R C -0.209 176.158 176.300 0.111 0.000 0.958 102 R CA -0.033 56.042 56.100 -0.043 0.000 1.047 102 R CB 0.372 30.583 30.300 -0.149 0.000 0.955 102 R HN 0.210 nan 8.270 nan 0.000 0.481 103 V N 0.847 120.827 119.914 0.111 0.000 2.383 103 V HA 0.078 4.199 4.120 0.001 0.000 0.275 103 V C 0.500 176.652 176.094 0.097 0.000 1.036 103 V CA -0.642 61.768 62.300 0.184 0.000 0.889 103 V CB 1.455 33.350 31.823 0.120 0.000 0.985 103 V HN 0.030 nan 8.190 nan 0.000 0.459 104 T N 4.193 118.840 114.554 0.155 0.000 2.829 104 T HA 0.442 4.793 4.350 0.001 0.000 0.293 104 T C 1.209 175.876 174.700 -0.054 0.000 0.970 104 T CA 1.317 63.471 62.100 0.091 0.000 1.168 104 T CB -0.116 68.873 68.868 0.203 0.000 0.911 104 T HN 1.434 nan 8.240 nan 0.000 0.535 105 G N 4.286 112.920 108.800 -0.277 0.000 2.376 105 G HA2 -0.179 3.782 3.960 0.001 0.000 0.208 105 G HA3 -0.179 3.782 3.960 0.001 0.000 0.208 105 G C 0.412 175.171 174.900 -0.235 0.000 1.032 105 G CA -0.110 44.654 45.100 -0.559 0.000 0.641 105 G HN 1.185 nan 8.290 nan 0.000 0.503 106 I N 1.759 122.265 120.570 -0.106 0.000 2.294 106 I HA 0.655 4.825 4.170 0.001 0.000 0.295 106 I C 0.669 176.765 176.117 -0.035 0.000 1.098 106 I CA 0.183 61.451 61.300 -0.053 0.000 1.277 106 I CB 0.377 38.365 38.000 -0.021 0.000 1.434 106 I HN 0.268 nan 8.210 nan 0.000 0.498 107 G N 6.627 115.405 108.800 -0.037 0.000 2.543 107 G HA2 0.427 4.388 3.960 0.001 0.000 0.290 107 G HA3 0.427 4.388 3.960 0.001 0.000 0.290 107 G C -2.066 172.831 174.900 -0.004 0.000 1.310 107 G CA -1.151 43.938 45.100 -0.019 0.000 1.025 107 G HN 0.430 nan 8.290 nan 0.000 0.502 108 P HA -0.062 nan 4.420 nan 0.000 0.208 108 P C 2.558 179.863 177.300 0.009 0.000 1.195 108 P CA 2.707 65.812 63.100 0.009 0.000 0.927 108 P CB -0.220 31.487 31.700 0.010 0.000 0.778 109 S N -0.220 115.484 115.700 0.008 0.000 2.389 109 S HA -0.282 4.188 4.470 0.001 0.000 0.231 109 S C 2.079 176.684 174.600 0.007 0.000 1.052 109 S CA 2.611 60.816 58.200 0.008 0.000 1.053 109 S CB -1.506 61.699 63.200 0.008 0.000 0.886 109 S HN 0.175 nan 8.310 nan 0.000 0.456 110 A N 0.727 123.550 122.820 0.004 0.000 1.897 110 A HA 0.431 4.752 4.320 0.001 0.000 0.215 110 A C 2.608 180.195 177.584 0.005 0.000 1.181 110 A CA 1.853 53.890 52.037 0.001 0.000 0.620 110 A CB -0.941 18.055 19.000 -0.007 0.000 0.821 110 A HN 1.067 nan 8.150 nan 0.000 0.443 111 A N -0.108 122.717 122.820 0.008 0.000 1.929 111 A HA -0.079 4.242 4.320 0.001 0.000 0.216 111 A C 2.189 179.784 177.584 0.018 0.000 1.176 111 A CA 1.151 53.199 52.037 0.017 0.000 0.628 111 A CB -0.434 18.582 19.000 0.026 0.000 0.816 111 A HN 0.532 nan 8.150 nan 0.000 0.444 112 R N 0.590 121.099 120.500 0.015 0.000 2.115 112 R HA -0.252 4.088 4.340 0.001 0.000 0.239 112 R C 2.337 178.643 176.300 0.010 0.000 1.133 112 R CA 2.119 58.227 56.100 0.014 0.000 0.935 112 R CB -0.628 29.679 30.300 0.012 0.000 0.853 112 R HN 0.795 nan 8.270 nan 0.000 0.433 113 K N 0.767 121.172 120.400 0.008 0.000 2.044 113 K HA -0.164 4.157 4.320 0.001 0.000 0.210 113 K C 1.966 178.568 176.600 0.004 0.000 1.049 113 K CA 1.682 57.972 56.287 0.006 0.000 0.927 113 K CB -0.530 31.973 32.500 0.005 0.000 0.713 113 K HN 0.004 nan 8.250 nan 0.000 0.443 114 L N 1.703 122.929 121.223 0.005 0.000 2.349 114 L HA -0.118 4.223 4.340 0.001 0.000 0.220 114 L C 2.046 178.917 176.870 0.001 0.000 1.130 114 L CA 0.908 55.749 54.840 0.002 0.000 0.791 114 L CB -0.108 41.954 42.059 0.004 0.000 0.918 114 L HN 0.118 nan 8.230 nan 0.000 0.444 115 V N -2.417 117.500 119.914 0.005 0.000 3.406 115 V HA -0.058 4.062 4.120 0.001 0.000 0.263 115 V C 1.689 177.783 176.094 -0.001 0.000 1.172 115 V CA 0.864 63.166 62.300 0.002 0.000 1.140 115 V CB -0.332 31.496 31.823 0.009 0.000 0.784 115 V HN 0.372 nan 8.190 nan 0.000 0.467 116 D N 0.317 120.717 120.400 0.000 0.000 2.354 116 D HA -0.017 4.623 4.640 0.001 0.000 0.209 116 D C 1.688 177.986 176.300 -0.003 0.000 1.015 116 D CA 0.412 54.412 54.000 -0.001 0.000 0.867 116 D CB 0.402 41.203 40.800 0.001 0.000 0.933 116 D HN 0.451 nan 8.370 nan 0.000 0.520 117 E N -0.059 120.138 120.200 -0.004 0.000 2.479 117 E HA 0.115 4.466 4.350 0.001 0.000 0.193 117 E C 1.146 177.740 176.600 -0.011 0.000 1.049 117 E CA 0.111 56.507 56.400 -0.007 0.000 0.870 117 E CB 0.818 30.515 29.700 -0.006 0.000 0.944 117 E HN 0.212 nan 8.360 nan 0.000 0.492 118 G N 1.294 110.088 108.800 -0.011 0.000 2.182 118 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 118 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 118 G C 0.324 175.210 174.900 -0.022 0.000 1.042 118 G CA 0.327 45.417 45.100 -0.016 0.000 0.775 118 G HN 0.372 nan 8.290 nan 0.000 0.501 119 I N -0.812 119.747 120.570 -0.019 0.000 2.337 119 I HA 0.844 5.015 4.170 0.001 0.000 0.285 119 I C 0.709 176.811 176.117 -0.025 0.000 1.041 119 I CA 0.056 61.341 61.300 -0.026 0.000 1.199 119 I CB 0.336 38.324 38.000 -0.020 0.000 1.370 119 I HN 0.346 nan 8.210 nan 0.000 0.470 120 K N 2.264 122.635 120.400 -0.048 0.000 3.334 120 K HA 0.338 4.658 4.320 0.001 0.000 0.249 120 K C 1.350 177.868 176.600 -0.137 0.000 1.231 120 K CA 0.778 57.027 56.287 -0.063 0.000 1.266 120 K CB -0.362 32.095 32.500 -0.073 0.000 2.012 120 K HN 0.818 nan 8.250 nan 0.000 0.440 121 T N 1.330 115.745 114.554 -0.232 0.000 2.649 121 T HA -0.120 4.230 4.350 0.001 0.000 0.370 121 T C 1.051 175.603 174.700 -0.247 0.000 1.046 121 T CA 0.880 62.773 62.100 -0.346 0.000 1.123 121 T CB 0.199 68.919 68.868 -0.248 0.000 1.051 121 T HN 0.317 nan 8.240 nan 0.000 0.528 122 L N -1.155 119.906 121.223 -0.270 0.000 2.585 122 L HA 0.537 4.878 4.340 0.001 0.000 0.226 122 L C 2.539 179.327 176.870 -0.137 0.000 1.113 122 L CA 1.039 55.782 54.840 -0.162 0.000 0.876 122 L CB -1.542 40.403 42.059 -0.189 0.000 1.072 122 L HN 0.853 nan 8.230 nan 0.000 0.468 123 E N 0.696 120.813 120.200 -0.138 0.000 2.152 123 E HA -0.178 4.173 4.350 0.001 0.000 0.192 123 E C 1.572 178.121 176.600 -0.086 0.000 0.983 123 E CA 1.437 57.776 56.400 -0.102 0.000 0.818 123 E CB -0.781 28.861 29.700 -0.097 0.000 0.758 123 E HN 0.614 nan 8.360 nan 0.000 0.467 124 D N 0.301 120.645 120.400 -0.093 0.000 2.095 124 D HA -0.096 4.544 4.640 0.001 0.000 0.192 124 D C 2.076 178.339 176.300 -0.062 0.000 0.990 124 D CA 1.213 55.170 54.000 -0.072 0.000 0.836 124 D CB -0.372 40.383 40.800 -0.074 0.000 0.979 124 D HN 0.371 nan 8.370 nan 0.000 0.447 125 L N 0.488 121.671 121.223 -0.066 0.000 1.997 125 L HA -0.255 4.086 4.340 0.001 0.000 0.216 125 L C 2.588 179.422 176.870 -0.061 0.000 1.074 125 L CA 1.592 56.398 54.840 -0.056 0.000 0.763 125 L CB -0.435 41.586 42.059 -0.063 0.000 0.890 125 L HN 0.077 nan 8.230 nan 0.000 0.434 126 R N -0.308 120.148 120.500 -0.074 0.000 2.117 126 R HA -0.173 4.168 4.340 0.001 0.000 0.243 126 R C 2.239 178.505 176.300 -0.057 0.000 1.143 126 R CA 1.045 57.102 56.100 -0.071 0.000 0.968 126 R CB -0.394 29.860 30.300 -0.076 0.000 0.863 126 R HN 0.266 nan 8.270 nan 0.000 0.444 127 K N 0.717 121.084 120.400 -0.055 0.000 2.103 127 K HA 0.002 4.322 4.320 0.001 0.000 0.204 127 K C 0.915 177.492 176.600 -0.038 0.000 1.052 127 K CA 0.869 57.130 56.287 -0.045 0.000 0.945 127 K CB -0.218 32.257 32.500 -0.042 0.000 0.722 127 K HN 0.268 nan 8.250 nan 0.000 0.443 128 N N 2.089 120.766 118.700 -0.037 0.000 2.758 128 N HA 0.024 4.765 4.740 0.001 0.000 0.293 128 N C 0.265 175.759 175.510 -0.026 0.000 1.273 128 N CA -0.033 53.000 53.050 -0.028 0.000 1.022 128 N CB 0.439 38.911 38.487 -0.026 0.000 1.334 128 N HN 0.277 nan 8.380 nan 0.000 0.519 129 E N 1.040 121.222 120.200 -0.029 0.000 2.171 129 E HA -0.216 4.135 4.350 0.001 0.000 0.197 129 E C 1.268 177.861 176.600 -0.011 0.000 0.997 129 E CA 1.060 57.444 56.400 -0.025 0.000 0.810 129 E CB 0.053 29.734 29.700 -0.030 0.000 0.738 129 E HN 0.552 nan 8.360 nan 0.000 0.467 130 D N 0.424 120.819 120.400 -0.009 0.000 2.351 130 D HA -0.157 4.483 4.640 0.001 0.000 0.216 130 D C 1.529 177.831 176.300 0.003 0.000 0.968 130 D CA 1.343 55.343 54.000 -0.000 0.000 0.899 130 D CB -0.073 40.726 40.800 -0.001 0.000 0.907 130 D HN 0.147 nan 8.370 nan 0.000 0.514 131 K N 0.380 120.780 120.400 -0.001 0.000 2.358 131 K HA 0.309 4.630 4.320 0.001 0.000 0.197 131 K C 1.233 177.837 176.600 0.007 0.000 1.025 131 K CA -0.089 56.200 56.287 0.003 0.000 1.104 131 K CB -0.107 32.393 32.500 -0.000 0.000 0.855 131 K HN 0.170 nan 8.250 nan 0.000 0.531 132 L N 2.412 123.639 121.223 0.007 0.000 2.357 132 L HA 0.280 4.620 4.340 0.001 0.000 0.273 132 L C 0.724 177.613 176.870 0.032 0.000 1.080 132 L CA -0.986 53.861 54.840 0.011 0.000 0.803 132 L CB 1.557 43.616 42.059 -0.000 0.000 1.174 132 L HN 0.616 nan 8.230 nan 0.000 0.443 133 N N -0.426 118.302 118.700 0.046 0.000 2.364 133 N HA -0.035 4.705 4.740 0.001 0.000 0.264 133 N C 0.801 176.384 175.510 0.121 0.000 1.263 133 N CA -0.632 52.471 53.050 0.089 0.000 0.959 133 N CB 0.831 39.379 38.487 0.101 0.000 1.204 133 N HN 0.615 nan 8.380 nan 0.000 0.550 134 H N -0.920 118.192 119.070 0.070 0.000 2.352 134 H HA -0.186 4.371 4.556 0.001 0.000 0.299 134 H C 2.076 177.478 175.328 0.124 0.000 1.097 134 H CA 2.268 58.358 56.048 0.071 0.000 1.311 134 H CB -0.416 29.376 29.762 0.049 0.000 1.377 134 H HN 0.764 nan 8.280 nan 0.000 0.504 135 H N -0.376 118.718 119.070 0.040 0.000 2.293 135 H HA -0.149 4.408 4.556 0.001 0.000 0.300 135 H C 2.248 177.562 175.328 -0.024 0.000 1.082 135 H CA 1.532 57.579 56.048 -0.001 0.000 1.308 135 H CB 0.215 30.007 29.762 0.049 0.000 1.375 135 H HN 0.499 nan 8.280 nan 0.000 0.495 136 Q N 0.062 119.926 119.800 0.106 0.000 2.096 136 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 136 Q C 2.514 178.520 176.000 0.009 0.000 0.982 136 Q CA 1.448 57.259 55.803 0.013 0.000 0.850 136 Q CB -0.095 28.635 28.738 -0.012 0.000 0.901 136 Q HN 0.411 nan 8.270 nan 0.000 0.422 137 R N 0.498 120.983 120.500 -0.026 0.000 2.081 137 R HA -0.139 4.202 4.340 0.001 0.000 0.235 137 R C 2.115 178.343 176.300 -0.119 0.000 1.131 137 R CA 1.181 57.233 56.100 -0.080 0.000 0.960 137 R CB -0.030 30.210 30.300 -0.100 0.000 0.856 137 R HN 0.211 nan 8.270 nan 0.000 0.436 138 I N 0.241 120.729 120.570 -0.137 0.000 2.226 138 I HA -0.138 4.032 4.170 0.001 0.000 0.245 138 I C 2.446 178.585 176.117 0.037 0.000 1.100 138 I CA 1.599 62.848 61.300 -0.085 0.000 1.374 138 I CB -1.748 36.215 38.000 -0.061 0.000 1.057 138 I HN 0.366 nan 8.210 nan 0.000 0.413 139 G N 1.506 110.394 108.800 0.147 0.000 2.446 139 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 139 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 139 G C 1.813 176.769 174.900 0.094 0.000 1.168 139 G CA 0.868 46.098 45.100 0.218 0.000 0.771 139 G HN 0.369 nan 8.290 nan 0.000 0.551 140 L N 0.789 122.031 121.223 0.032 0.000 2.046 140 L HA 0.027 4.368 4.340 0.001 0.000 0.208 140 L C 2.677 179.485 176.870 -0.104 0.000 1.077 140 L CA 2.677 57.511 54.840 -0.009 0.000 0.747 140 L CB -0.456 41.570 42.059 -0.056 0.000 0.896 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 K N -1.146 119.110 120.400 -0.241 0.000 2.074 141 K HA -0.236 4.085 4.320 0.001 0.000 0.209 141 K C 0.529 176.723 176.600 -0.677 0.000 1.048 141 K CA 2.020 58.003 56.287 -0.506 0.000 0.926 141 K CB -0.236 31.828 32.500 -0.726 0.000 0.713 141 K HN 0.478 nan 8.250 nan 0.000 0.444 142 Y N -0.360 119.703 120.300 -0.396 0.000 2.751 142 Y HA 0.141 4.691 4.550 0.001 0.000 0.289 142 Y C 0.772 176.363 175.900 -0.514 0.000 1.110 142 Y CA -0.975 56.764 58.100 -0.602 0.000 1.251 142 Y CB -0.210 37.549 38.460 -1.167 0.000 1.178 142 Y HN 0.033 nan 8.280 nan 0.000 0.540 143 F N 1.477 121.307 119.950 -0.200 0.000 2.032 143 F HA -0.348 4.179 4.527 0.001 0.000 0.297 143 F C 1.819 177.623 175.800 0.005 0.000 1.125 143 F CA 2.253 60.217 58.000 -0.059 0.000 1.202 143 F CB -0.062 38.922 39.000 -0.027 0.000 0.958 143 F HN 0.146 nan 8.300 nan 0.000 0.491 144 E N 0.409 120.650 120.200 0.069 0.000 2.007 144 E HA -0.250 4.101 4.350 0.001 0.000 0.203 144 E C 1.975 178.559 176.600 -0.026 0.000 1.020 144 E CA 1.855 58.250 56.400 -0.007 0.000 0.845 144 E CB -0.794 28.962 29.700 0.094 0.000 0.779 144 E HN 0.356 nan 8.360 nan 0.000 0.466 145 D N -0.434 119.990 120.400 0.039 0.000 2.218 145 D HA -0.198 4.443 4.640 0.001 0.000 0.194 145 D C 1.359 177.803 176.300 0.239 0.000 1.007 145 D CA 0.937 55.005 54.000 0.113 0.000 0.879 145 D CB -0.216 40.658 40.800 0.123 0.000 0.918 145 D HN 0.114 nan 8.370 nan 0.000 0.449 146 F N 0.729 120.653 119.950 -0.045 0.000 2.802 146 F HA 0.067 4.595 4.527 0.001 0.000 0.300 146 F C 1.944 177.651 175.800 -0.156 0.000 1.168 146 F CA 0.283 58.226 58.000 -0.094 0.000 1.433 146 F CB -0.303 38.644 39.000 -0.088 0.000 1.115 146 F HN 0.068 nan 8.300 nan 0.000 0.582 147 E N -0.132 120.063 120.200 -0.009 0.000 2.472 147 E HA 0.007 4.358 4.350 0.001 0.000 0.196 147 E C 0.358 176.940 176.600 -0.030 0.000 1.033 147 E CA 0.070 56.415 56.400 -0.092 0.000 0.886 147 E CB 0.362 29.936 29.700 -0.208 0.000 0.944 147 E HN 0.290 nan 8.360 nan 0.000 0.492 148 K N 1.577 121.987 120.400 0.017 0.000 2.174 148 K HA 0.269 4.590 4.320 0.001 0.000 0.275 148 K C 0.153 176.767 176.600 0.023 0.000 1.015 148 K CA -0.559 55.744 56.287 0.028 0.000 0.933 148 K CB 1.159 33.689 32.500 0.051 0.000 1.025 148 K HN -0.203 nan 8.250 nan 0.000 0.463 149 R N 1.957 122.468 120.500 0.018 0.000 2.500 149 R HA 0.365 4.706 4.340 0.001 0.000 0.275 149 R C 0.202 176.519 176.300 0.029 0.000 1.051 149 R CA -0.515 55.594 56.100 0.015 0.000 1.088 149 R CB 0.368 30.676 30.300 0.014 0.000 1.063 149 R HN 0.556 nan 8.270 nan 0.000 0.511 150 I N 3.669 124.253 120.570 0.023 0.000 2.359 150 I HA 0.288 4.458 4.170 0.001 0.000 0.294 150 I C -2.044 174.103 176.117 0.050 0.000 0.987 150 I CA -2.251 59.069 61.300 0.034 0.000 1.225 150 I CB 1.753 39.756 38.000 0.005 0.000 1.366 150 I HN 0.162 nan 8.210 nan 0.000 0.466 151 P HA 0.221 nan 4.420 nan 0.000 0.288 151 P C 0.191 177.546 177.300 0.092 0.000 1.267 151 P CA -0.748 62.396 63.100 0.074 0.000 0.815 151 P CB 1.155 32.901 31.700 0.078 0.000 0.989 152 R N 3.114 123.682 120.500 0.112 0.000 2.140 152 R HA -0.241 4.099 4.340 0.001 0.000 0.250 152 R C 1.210 177.595 176.300 0.141 0.000 1.150 152 R CA 1.885 58.083 56.100 0.163 0.000 0.966 152 R CB -0.877 29.542 30.300 0.197 0.000 0.869 152 R HN 0.297 nan 8.270 nan 0.000 0.445 153 E N 0.935 121.193 120.200 0.097 0.000 2.097 153 E HA -0.216 4.134 4.350 0.001 0.000 0.196 153 E C 1.930 178.568 176.600 0.064 0.000 1.000 153 E CA 1.814 58.262 56.400 0.081 0.000 0.804 153 E CB -0.181 29.562 29.700 0.073 0.000 0.740 153 E HN 0.671 nan 8.360 nan 0.000 0.454 154 E N 0.037 120.273 120.200 0.061 0.000 2.047 154 E HA -0.077 4.273 4.350 0.001 0.000 0.191 154 E C 2.194 178.773 176.600 -0.035 0.000 0.987 154 E CA 0.732 57.137 56.400 0.008 0.000 0.799 154 E CB -0.054 29.666 29.700 0.033 0.000 0.752 154 E HN 0.146 nan 8.360 nan 0.000 0.449 155 M N 0.322 119.905 119.600 -0.027 0.000 2.149 155 M HA -0.180 4.301 4.480 0.001 0.000 0.261 155 M C 2.226 178.439 176.300 -0.145 0.000 1.064 155 M CA 1.039 56.234 55.300 -0.175 0.000 1.102 155 M CB -0.562 31.870 32.600 -0.280 0.000 1.369 155 M HN 0.170 nan 8.290 nan 0.000 0.408 156 L N 0.699 121.956 121.223 0.058 0.000 1.971 156 L HA -0.252 4.089 4.340 0.001 0.000 0.215 156 L C 2.622 179.493 176.870 0.001 0.000 1.072 156 L CA 2.011 56.913 54.840 0.103 0.000 0.758 156 L CB -1.410 40.725 42.059 0.126 0.000 0.889 156 L HN 0.424 nan 8.230 nan 0.000 0.433 157 Q N -1.023 118.756 119.800 -0.034 0.000 2.084 157 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 157 Q C 2.089 178.006 176.000 -0.138 0.000 0.978 157 Q CA 1.791 57.545 55.803 -0.082 0.000 0.844 157 Q CB -0.434 28.245 28.738 -0.098 0.000 0.898 157 Q HN 0.614 nan 8.270 nan 0.000 0.426 158 M N 0.826 120.351 119.600 -0.125 0.000 2.086 158 M HA -0.219 4.262 4.480 0.001 0.000 0.261 158 M C 2.328 178.511 176.300 -0.197 0.000 1.067 158 M CA 2.189 57.414 55.300 -0.125 0.000 1.116 158 M CB -1.031 31.615 32.600 0.076 0.000 1.348 158 M HN 0.187 nan 8.290 nan 0.000 0.407 159 Q N 0.827 120.525 119.800 -0.170 0.000 2.226 159 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 159 Q C 1.027 176.957 176.000 -0.117 0.000 0.975 159 Q CA 1.875 57.596 55.803 -0.136 0.000 0.866 159 Q CB -0.204 28.481 28.738 -0.087 0.000 0.915 159 Q HN 0.488 nan 8.270 nan 0.000 0.440 160 D N 0.649 120.978 120.400 -0.119 0.000 2.183 160 D HA -0.026 4.615 4.640 0.001 0.000 0.203 160 D C 1.841 178.034 176.300 -0.177 0.000 0.969 160 D CA 0.745 54.679 54.000 -0.109 0.000 0.842 160 D CB -0.006 40.743 40.800 -0.083 0.000 0.957 160 D HN 0.350 nan 8.370 nan 0.000 0.484 161 I N 0.257 120.649 120.570 -0.297 0.000 2.179 161 I HA -0.235 3.936 4.170 0.001 0.000 0.242 161 I C 2.349 178.249 176.117 -0.361 0.000 1.088 161 I CA 0.622 61.684 61.300 -0.395 0.000 1.357 161 I CB -0.066 37.514 38.000 -0.699 0.000 1.051 161 I HN -0.120 nan 8.210 nan 0.000 0.409 162 V N 0.936 120.621 119.914 -0.381 0.000 2.332 162 V HA -0.277 3.844 4.120 0.001 0.000 0.248 162 V C 2.287 178.296 176.094 -0.141 0.000 1.055 162 V CA 1.764 63.923 62.300 -0.236 0.000 1.038 162 V CB -0.607 31.127 31.823 -0.147 0.000 0.651 162 V HN 0.376 nan 8.190 nan 0.000 0.450 163 L N 0.780 121.938 121.223 -0.108 0.000 2.131 163 L HA -0.099 4.241 4.340 0.001 0.000 0.206 163 L C 2.597 179.433 176.870 -0.057 0.000 1.087 163 L CA 1.676 56.482 54.840 -0.057 0.000 0.767 163 L CB -0.919 41.130 42.059 -0.017 0.000 0.917 163 L HN 0.520 nan 8.230 nan 0.000 0.441 164 N N 0.571 119.224 118.700 -0.079 0.000 2.069 164 N HA -0.249 4.492 4.740 0.001 0.000 0.191 164 N C 1.526 177.000 175.510 -0.060 0.000 1.031 164 N CA 1.721 54.732 53.050 -0.064 0.000 0.852 164 N CB -0.055 38.388 38.487 -0.074 0.000 1.018 164 N HN 0.342 nan 8.380 nan 0.000 0.423 165 E N 0.829 120.975 120.200 -0.090 0.000 2.072 165 E HA -0.114 4.236 4.350 0.001 0.000 0.191 165 E C 2.186 178.750 176.600 -0.059 0.000 0.985 165 E CA 1.165 57.520 56.400 -0.076 0.000 0.801 165 E CB -0.571 29.069 29.700 -0.100 0.000 0.750 165 E HN 0.490 nan 8.360 nan 0.000 0.452 166 V N 0.652 120.514 119.914 -0.087 0.000 2.515 166 V HA -0.169 3.951 4.120 0.001 0.000 0.250 166 V C 2.273 178.388 176.094 0.035 0.000 1.058 166 V CA 1.979 64.217 62.300 -0.102 0.000 1.064 166 V CB -0.363 31.319 31.823 -0.235 0.000 0.675 166 V HN 0.072 nan 8.190 nan 0.000 0.461 167 K N 0.255 120.671 120.400 0.026 0.000 2.097 167 K HA -0.188 4.132 4.320 0.001 0.000 0.206 167 K C 2.254 178.892 176.600 0.064 0.000 1.049 167 K CA 1.905 58.227 56.287 0.058 0.000 0.933 167 K CB -0.165 32.352 32.500 0.028 0.000 0.717 167 K HN 0.582 nan 8.250 nan 0.000 0.442 168 K N 0.383 120.806 120.400 0.039 0.000 2.147 168 K HA -0.110 4.211 4.320 0.001 0.000 0.205 168 K C 2.014 178.651 176.600 0.061 0.000 1.049 168 K CA 1.040 57.348 56.287 0.036 0.000 0.936 168 K CB -0.033 32.474 32.500 0.012 0.000 0.722 168 K HN 0.196 nan 8.250 nan 0.000 0.446 169 L N 0.110 121.395 121.223 0.102 0.000 2.179 169 L HA -0.023 4.318 4.340 0.001 0.000 0.208 169 L C 0.233 177.197 176.870 0.157 0.000 1.096 169 L CA 0.579 55.505 54.840 0.144 0.000 0.779 169 L CB 0.049 42.244 42.059 0.226 0.000 0.922 169 L HN 0.183 nan 8.230 nan 0.000 0.443 170 D N -1.859 118.660 120.400 0.199 0.000 2.087 170 D HA 0.054 4.695 4.640 0.001 0.000 0.161 170 D C -2.301 174.077 176.300 0.131 0.000 1.196 170 D CA -0.780 53.287 54.000 0.112 0.000 0.916 170 D CB 1.115 41.914 40.800 -0.002 0.000 2.216 170 D HN -0.262 nan 8.370 nan 0.000 0.512 171 P HA -0.043 nan 4.420 nan 0.000 0.236 171 P C 0.812 178.108 177.300 -0.007 0.000 1.172 171 P CA 0.648 63.774 63.100 0.043 0.000 0.759 171 P CB 0.514 32.226 31.700 0.019 0.000 0.843 172 E N -1.754 118.396 120.200 -0.083 0.000 2.474 172 E HA 0.011 4.362 4.350 0.001 0.000 0.194 172 E C 0.037 176.434 176.600 -0.337 0.000 1.041 172 E CA -0.114 56.141 56.400 -0.241 0.000 0.874 172 E CB -0.365 29.112 29.700 -0.371 0.000 0.914 172 E HN 0.123 nan 8.360 nan 0.000 0.498 173 Y N 0.069 120.276 120.300 -0.155 0.000 2.397 173 Y HA 0.246 4.797 4.550 0.001 0.000 0.335 173 Y C 0.281 176.119 175.900 -0.103 0.000 1.213 173 Y CA -0.086 57.963 58.100 -0.085 0.000 1.391 173 Y CB 0.565 39.045 38.460 0.033 0.000 1.293 173 Y HN -0.096 nan 8.280 nan 0.000 0.557 174 I N 3.302 123.905 120.570 0.055 0.000 2.355 174 I HA 0.515 4.685 4.170 0.001 0.000 0.288 174 I C -0.508 175.632 176.117 0.038 0.000 0.999 174 I CA -0.553 60.731 61.300 -0.027 0.000 1.163 174 I CB 1.109 38.951 38.000 -0.262 0.000 1.316 174 I HN 0.618 nan 8.210 nan 0.000 0.454 175 A N 4.339 127.225 122.820 0.110 0.000 2.331 175 A HA 0.851 5.172 4.320 0.001 0.000 0.320 175 A C -0.439 177.262 177.584 0.195 0.000 1.138 175 A CA -0.421 51.695 52.037 0.131 0.000 0.790 175 A CB 1.012 20.035 19.000 0.040 0.000 1.206 175 A HN 0.586 nan 8.150 nan 0.000 0.470 176 T N 2.010 116.702 114.554 0.230 0.000 2.890 176 T HA 0.364 4.715 4.350 0.001 0.000 0.295 176 T C -0.459 174.328 174.700 0.144 0.000 0.993 176 T CA -0.345 61.872 62.100 0.196 0.000 0.979 176 T CB 1.168 70.158 68.868 0.204 0.000 0.967 176 T HN 1.153 nan 8.240 nan 0.000 0.441 177 V N 4.732 124.738 119.914 0.153 0.000 2.415 177 V HA 0.268 4.389 4.120 0.001 0.000 0.267 177 V C 0.583 176.816 176.094 0.233 0.000 1.042 177 V CA -0.093 62.291 62.300 0.141 0.000 1.000 177 V CB -1.374 30.459 31.823 0.017 0.000 1.015 177 V HN 1.091 nan 8.190 nan 0.000 0.478 178 C N 5.197 124.598 119.300 0.169 0.000 1.719 178 C HA 0.903 5.364 4.460 0.001 0.000 0.292 178 C C 1.439 176.552 174.990 0.206 0.000 3.002 178 C CA 0.193 59.322 59.018 0.186 0.000 1.822 178 C CB -0.622 27.222 27.740 0.174 0.000 2.192 178 C HN 1.779 nan 8.230 nan 0.000 0.323 179 G N 0.311 109.208 108.800 0.162 0.000 2.888 179 G HA2 -0.153 3.808 3.960 0.001 0.000 0.441 179 G HA3 -0.153 3.808 3.960 0.001 0.000 0.441 179 G C 0.677 175.653 174.900 0.127 0.000 1.461 179 G CA 0.429 45.609 45.100 0.134 0.000 0.897 179 G HN 1.610 nan 8.290 nan 0.000 0.547 180 S N -0.733 115.020 115.700 0.089 0.000 2.423 180 S HA -0.240 4.230 4.470 0.001 0.000 0.238 180 S C 2.045 176.686 174.600 0.069 0.000 1.028 180 S CA 2.340 60.570 58.200 0.051 0.000 1.000 180 S CB -0.373 62.854 63.200 0.045 0.000 0.797 180 S HN 1.680 nan 8.310 nan 0.000 0.487 181 F N 3.029 122.976 119.950 -0.007 0.000 2.095 181 F HA -0.063 4.464 4.527 0.001 0.000 0.298 181 F C 2.601 178.398 175.800 -0.005 0.000 1.104 181 F CA 1.728 59.726 58.000 -0.004 0.000 1.232 181 F CB -0.444 38.558 39.000 0.004 0.000 0.987 181 F HN 0.125 nan 8.300 nan 0.000 0.475 182 R N 0.546 121.022 120.500 -0.041 0.000 2.152 182 R HA -0.085 4.255 4.340 0.001 0.000 0.232 182 R C 1.990 178.161 176.300 -0.214 0.000 1.117 182 R CA 1.289 57.284 56.100 -0.174 0.000 0.981 182 R CB -0.219 30.113 30.300 0.052 0.000 0.870 182 R HN 0.310 nan 8.270 nan 0.000 0.451 183 R N -0.979 119.430 120.500 -0.150 0.000 2.313 183 R HA 0.097 4.438 4.340 0.001 0.000 0.199 183 R C 0.881 177.078 176.300 -0.172 0.000 0.958 183 R CA 0.601 56.610 56.100 -0.151 0.000 1.047 183 R CB 0.509 30.736 30.300 -0.121 0.000 0.955 183 R HN 0.521 nan 8.270 nan 0.000 0.481 184 G N 0.339 108.998 108.800 -0.236 0.000 2.213 184 G HA2 -0.289 3.671 3.960 0.001 0.000 0.226 184 G HA3 -0.289 3.671 3.960 0.001 0.000 0.226 184 G C 0.383 175.203 174.900 -0.134 0.000 0.992 184 G CA -0.210 44.771 45.100 -0.199 0.000 0.632 184 G HN 0.524 nan 8.290 nan 0.000 0.511 185 A N 0.185 122.951 122.820 -0.091 0.000 2.609 185 A HA 0.404 4.724 4.320 0.001 0.000 0.232 185 A C 1.166 178.755 177.584 0.009 0.000 1.041 185 A CA 1.804 53.829 52.037 -0.019 0.000 0.753 185 A CB 0.191 19.207 19.000 0.026 0.000 0.966 185 A HN 0.598 nan 8.150 nan 0.000 0.510 186 E N 0.051 120.262 120.200 0.018 0.000 2.371 186 E HA 0.082 4.433 4.350 0.001 0.000 0.194 186 E C 0.580 177.215 176.600 0.058 0.000 1.012 186 E CA 1.149 57.568 56.400 0.031 0.000 0.860 186 E CB 0.080 29.790 29.700 0.016 0.000 0.811 186 E HN 0.863 nan 8.360 nan 0.000 0.502 187 S N -2.424 113.315 115.700 0.064 0.000 2.588 187 S HA 0.760 5.230 4.470 0.001 0.000 0.269 187 S C -0.668 173.976 174.600 0.074 0.000 1.157 187 S CA -0.822 57.419 58.200 0.068 0.000 0.824 187 S CB 1.812 65.038 63.200 0.044 0.000 1.126 187 S HN -0.106 nan 8.310 nan 0.000 0.464 188 S N -0.660 115.076 115.700 0.060 0.000 2.607 188 S HA 0.734 5.205 4.470 0.001 0.000 0.273 188 S C 0.718 175.322 174.600 0.006 0.000 1.148 188 S CA -0.385 57.842 58.200 0.044 0.000 0.833 188 S CB 1.478 64.709 63.200 0.051 0.000 1.130 188 S HN 1.209 nan 8.310 nan 0.000 0.470 189 G N 0.100 108.893 108.800 -0.012 0.000 2.719 189 G HA2 0.390 4.350 3.960 0.001 0.000 0.211 189 G HA3 0.390 4.350 3.960 0.001 0.000 0.211 189 G C -0.261 174.589 174.900 -0.085 0.000 1.140 189 G CA 0.519 45.593 45.100 -0.043 0.000 0.790 189 G HN 0.777 nan 8.290 nan 0.000 0.529 190 D N -2.295 118.056 120.400 -0.082 0.000 2.769 190 D HA 0.297 4.937 4.640 0.001 0.000 0.309 190 D C -0.878 175.363 176.300 -0.100 0.000 1.315 190 D CA -0.725 53.204 54.000 -0.118 0.000 0.780 190 D CB 0.560 41.270 40.800 -0.151 0.000 1.312 190 D HN -0.025 nan 8.370 nan 0.000 0.437 191 M N 0.394 119.929 119.600 -0.107 0.000 2.227 191 M HA 0.449 4.930 4.480 0.001 0.000 0.335 191 M C -1.631 174.631 176.300 -0.064 0.000 1.053 191 M CA -0.503 54.737 55.300 -0.100 0.000 0.973 191 M CB 1.420 33.962 32.600 -0.096 0.000 1.623 191 M HN 0.423 nan 8.290 nan 0.000 0.434 192 D N 3.994 124.366 120.400 -0.047 0.000 2.460 192 D HA 0.391 5.032 4.640 0.001 0.000 0.232 192 D C -1.249 175.038 176.300 -0.022 0.000 1.079 192 D CA -0.061 53.918 54.000 -0.034 0.000 0.864 192 D CB 1.243 42.036 40.800 -0.013 0.000 1.048 192 D HN 0.324 nan 8.370 nan 0.000 0.523 193 V N 4.368 124.275 119.914 -0.011 0.000 2.383 193 V HA 0.343 4.464 4.120 0.001 0.000 0.275 193 V C -0.114 175.990 176.094 0.017 0.000 1.036 193 V CA -0.763 61.547 62.300 0.015 0.000 0.889 193 V CB 1.094 32.934 31.823 0.027 0.000 0.985 193 V HN 0.398 nan 8.190 nan 0.000 0.459 194 L N 6.023 127.278 121.223 0.053 0.000 2.275 194 L HA 0.616 4.956 4.340 0.001 0.000 0.288 194 L C -0.408 176.627 176.870 0.275 0.000 1.046 194 L CA 0.140 55.041 54.840 0.102 0.000 0.805 194 L CB 1.378 43.444 42.059 0.013 0.000 1.193 194 L HN 0.588 nan 8.230 nan 0.000 0.426 195 L N 2.698 124.084 121.223 0.271 0.000 2.388 195 L HA 0.881 5.222 4.340 0.001 0.000 0.264 195 L C -0.344 176.628 176.870 0.170 0.000 0.998 195 L CA 0.254 55.215 54.840 0.201 0.000 0.817 195 L CB 2.416 44.523 42.059 0.080 0.000 1.338 195 L HN 0.610 nan 8.230 nan 0.000 0.414 196 T N 1.505 116.056 114.554 -0.005 0.000 2.762 196 T HA 0.520 4.870 4.350 0.001 0.000 0.301 196 T C -2.120 172.651 174.700 0.118 0.000 1.299 196 T CA -0.397 61.685 62.100 -0.030 0.000 1.005 196 T CB 0.884 69.482 68.868 -0.451 0.000 1.377 196 T HN 0.770 nan 8.240 nan 0.000 0.504 197 H N 0.624 119.705 119.070 0.019 0.000 3.085 197 H HA 0.311 4.867 4.556 -0.000 0.000 0.356 197 H C -2.362 172.959 175.328 -0.012 0.000 1.178 197 H CA -1.401 54.632 56.048 -0.025 0.000 1.214 197 H CB 2.683 32.407 29.762 -0.064 0.000 1.881 197 H HN 0.326 nan 8.280 nan 0.000 0.538 198 P HA -0.102 nan 4.420 nan 0.000 0.221 198 P C 0.824 178.227 177.300 0.172 0.000 1.145 198 P CA 0.965 64.078 63.100 0.021 0.000 0.795 198 P CB 0.489 32.149 31.700 -0.066 0.000 0.775 199 N N -1.169 117.778 118.700 0.412 0.000 2.396 199 N HA -0.066 4.674 4.740 0.001 0.000 0.180 199 N C 0.026 175.673 175.510 0.229 0.000 1.028 199 N CA 0.518 53.700 53.050 0.220 0.000 0.893 199 N CB -0.485 38.029 38.487 0.046 0.000 0.967 199 N HN 0.158 nan 8.380 nan 0.000 0.440 200 F N 1.650 121.631 119.950 0.051 0.000 2.347 200 F HA 0.371 4.894 4.527 -0.007 0.000 0.366 200 F C 0.163 175.981 175.800 0.030 0.000 1.107 200 F CA -1.115 56.898 58.000 0.021 0.000 1.058 200 F CB 0.441 39.453 39.000 0.020 0.000 1.236 200 F HN -0.198 nan 8.300 nan 0.000 0.456 201 T N 0.546 114.923 114.554 -0.294 0.000 2.916 201 T HA 0.320 4.671 4.350 0.001 0.000 0.292 201 T C 0.905 175.324 174.700 -0.469 0.000 1.064 201 T CA -0.080 61.800 62.100 -0.366 0.000 1.011 201 T CB 1.362 70.153 68.868 -0.130 0.000 1.152 201 T HN 0.501 nan 8.240 nan 0.000 0.510 202 S N -0.591 114.903 115.700 -0.344 0.000 2.537 202 S HA -0.094 4.377 4.470 0.001 0.000 0.240 202 S C 1.337 175.852 174.600 -0.141 0.000 0.981 202 S CA 1.105 59.152 58.200 -0.255 0.000 0.948 202 S CB -0.671 62.422 63.200 -0.180 0.000 0.759 202 S HN 0.787 nan 8.310 nan 0.000 0.531 203 E N 0.819 120.955 120.200 -0.107 0.000 2.075 203 E HA -0.000 4.350 4.350 0.001 0.000 0.190 203 E C 1.998 178.590 176.600 -0.013 0.000 0.969 203 E CA 0.707 57.079 56.400 -0.047 0.000 0.815 203 E CB 0.011 29.695 29.700 -0.027 0.000 0.776 203 E HN 0.604 nan 8.360 nan 0.000 0.457 204 S N 0.842 116.543 115.700 0.002 0.000 2.414 204 S HA -0.180 4.290 4.470 0.001 0.000 0.225 204 S C 0.679 175.369 174.600 0.151 0.000 1.041 204 S CA 1.081 59.340 58.200 0.099 0.000 1.114 204 S CB -0.358 62.986 63.200 0.240 0.000 1.064 204 S HN 0.248 nan 8.310 nan 0.000 0.420 205 S N 1.710 117.559 115.700 0.249 0.000 3.305 205 S HA -0.150 4.320 4.470 0.001 0.000 0.392 205 S C 0.040 174.798 174.600 0.263 0.000 0.833 205 S CA 1.054 59.459 58.200 0.340 0.000 1.355 205 S CB -1.183 62.080 63.200 0.105 0.000 1.105 205 S HN 0.748 nan 8.310 nan 0.000 0.614 206 K N -0.181 120.375 120.400 0.259 0.000 3.269 206 K HA 0.025 4.346 4.320 0.001 0.000 0.128 206 K C -0.823 175.702 176.600 -0.124 0.000 1.363 206 K CA -0.442 55.867 56.287 0.037 0.000 0.740 206 K CB -0.833 31.697 32.500 0.050 0.000 1.045 206 K HN 0.463 nan 8.250 nan 0.000 0.360 207 Q N 0.747 120.320 119.800 -0.379 0.000 3.048 207 Q HA 0.226 4.567 4.340 0.001 0.000 0.337 207 Q C -2.287 173.445 176.000 -0.447 0.000 0.845 207 Q CA -1.997 53.557 55.803 -0.415 0.000 0.942 207 Q CB 1.342 29.816 28.738 -0.440 0.000 1.454 207 Q HN -0.030 nan 8.270 nan 0.000 0.392 208 P HA -0.284 nan 4.420 nan 0.000 0.218 208 P C 0.927 177.840 177.300 -0.645 0.000 1.154 208 P CA 1.445 64.201 63.100 -0.573 0.000 0.872 208 P CB 0.214 31.629 31.700 -0.475 0.000 0.790 209 K N -0.626 119.561 120.400 -0.356 0.000 2.160 209 K HA -0.124 4.196 4.320 0.001 0.000 0.206 209 K C 2.283 178.780 176.600 -0.171 0.000 1.047 209 K CA 0.997 57.160 56.287 -0.206 0.000 0.930 209 K CB -0.936 31.487 32.500 -0.127 0.000 0.720 209 K HN 0.275 nan 8.250 nan 0.000 0.450 210 L N 0.570 121.659 121.223 -0.224 0.000 2.013 210 L HA -0.233 4.107 4.340 0.001 0.000 0.212 210 L C 2.516 179.374 176.870 -0.020 0.000 1.073 210 L CA 0.963 55.734 54.840 -0.114 0.000 0.753 210 L CB -0.363 41.564 42.059 -0.220 0.000 0.890 210 L HN 0.152 nan 8.230 nan 0.000 0.432 211 L N -1.196 119.930 121.223 -0.162 0.000 2.095 211 L HA -0.146 4.195 4.340 0.001 0.000 0.204 211 L C 2.371 179.232 176.870 -0.015 0.000 1.080 211 L CA 1.618 56.406 54.840 -0.087 0.000 0.759 211 L CB -0.637 41.379 42.059 -0.071 0.000 0.914 211 L HN 0.236 nan 8.230 nan 0.000 0.439 212 H N -0.960 118.058 119.070 -0.087 0.000 2.422 212 H HA -0.156 4.402 4.556 0.004 0.000 0.298 212 H C 2.229 177.497 175.328 -0.100 0.000 1.098 212 H CA 1.093 57.079 56.048 -0.104 0.000 1.315 212 H CB -0.068 29.650 29.762 -0.075 0.000 1.382 212 H HN 0.330 nan 8.280 nan 0.000 0.523 213 R N 1.289 121.817 120.500 0.047 0.000 2.091 213 R HA -0.145 4.196 4.340 0.001 0.000 0.238 213 R C 2.503 178.791 176.300 -0.020 0.000 1.136 213 R CA 1.588 57.703 56.100 0.026 0.000 0.959 213 R CB -0.315 30.020 30.300 0.058 0.000 0.856 213 R HN 0.342 nan 8.270 nan 0.000 0.437 214 V N -0.559 119.312 119.914 -0.072 0.000 2.453 214 V HA -0.113 4.008 4.120 0.001 0.000 0.247 214 V C 2.019 178.022 176.094 -0.152 0.000 1.048 214 V CA 1.695 63.908 62.300 -0.144 0.000 1.049 214 V CB -0.148 31.510 31.823 -0.274 0.000 0.672 214 V HN 0.162 nan 8.190 nan 0.000 0.457 215 V N 0.908 120.698 119.914 -0.207 0.000 2.287 215 V HA -0.294 3.827 4.120 0.001 0.000 0.248 215 V C 2.719 178.679 176.094 -0.222 0.000 1.053 215 V CA 2.745 64.831 62.300 -0.356 0.000 1.027 215 V CB -0.976 30.495 31.823 -0.587 0.000 0.646 215 V HN 0.660 nan 8.190 nan 0.000 0.447 216 E N -0.230 119.883 120.200 -0.145 0.000 2.058 216 E HA -0.335 4.016 4.350 0.001 0.000 0.194 216 E C 2.263 178.830 176.600 -0.056 0.000 0.997 216 E CA 1.680 58.029 56.400 -0.084 0.000 0.801 216 E CB -0.206 29.466 29.700 -0.047 0.000 0.746 216 E HN 0.608 nan 8.360 nan 0.000 0.450 217 Q N 0.589 120.358 119.800 -0.052 0.000 2.124 217 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 217 Q C 1.925 177.911 176.000 -0.024 0.000 0.977 217 Q CA 1.164 56.947 55.803 -0.033 0.000 0.850 217 Q CB -0.049 28.670 28.738 -0.032 0.000 0.901 217 Q HN 0.156 nan 8.270 nan 0.000 0.429 218 L N 0.639 121.843 121.223 -0.031 0.000 2.093 218 L HA -0.139 4.202 4.340 0.001 0.000 0.208 218 L C 2.262 179.169 176.870 0.062 0.000 1.085 218 L CA 1.784 56.649 54.840 0.042 0.000 0.755 218 L CB -1.360 40.762 42.059 0.106 0.000 0.904 218 L HN 0.449 nan 8.230 nan 0.000 0.435 219 Q N -0.697 119.104 119.800 0.002 0.000 2.123 219 Q HA -0.186 4.154 4.340 0.001 0.000 0.199 219 Q C 2.217 178.234 176.000 0.028 0.000 0.966 219 Q CA 1.440 57.255 55.803 0.019 0.000 0.845 219 Q CB -0.451 28.286 28.738 -0.002 0.000 0.907 219 Q HN 0.389 nan 8.270 nan 0.000 0.439 220 K N 1.438 121.846 120.400 0.012 0.000 2.152 220 K HA -0.098 4.222 4.320 0.001 0.000 0.206 220 K C 2.035 178.650 176.600 0.024 0.000 1.048 220 K CA 1.314 57.609 56.287 0.014 0.000 0.933 220 K CB -1.019 31.483 32.500 0.004 0.000 0.721 220 K HN 0.401 nan 8.250 nan 0.000 0.447 221 V N -2.206 117.728 119.914 0.032 0.000 3.041 221 V HA 0.307 4.427 4.120 0.001 0.000 0.260 221 V C 1.133 177.266 176.094 0.066 0.000 1.105 221 V CA 1.183 63.505 62.300 0.036 0.000 1.125 221 V CB -1.325 30.506 31.823 0.014 0.000 0.730 221 V HN 0.593 nan 8.190 nan 0.000 0.479 222 R N -2.283 118.267 120.500 0.083 0.000 3.624 222 R HA -0.198 4.143 4.340 0.001 0.000 0.315 222 R C 0.546 176.925 176.300 0.131 0.000 1.153 222 R CA 0.888 57.039 56.100 0.086 0.000 0.827 222 R CB -2.467 27.871 30.300 0.064 0.000 1.406 222 R HN 0.606 nan 8.270 nan 0.000 0.479 223 F N 0.510 120.441 119.950 -0.033 0.000 2.383 223 F HA 0.348 4.875 4.527 0.000 0.000 0.287 223 F C 0.926 176.707 175.800 -0.032 0.000 1.069 223 F CA 0.361 58.330 58.000 -0.051 0.000 1.402 223 F CB 0.538 39.500 39.000 -0.064 0.000 1.116 223 F HN -0.001 nan 8.300 nan 0.000 0.549 224 I N 1.677 122.219 120.570 -0.046 0.000 2.352 224 I HA 0.106 4.276 4.170 0.001 0.000 0.290 224 I C 1.069 177.175 176.117 -0.018 0.000 1.036 224 I CA 0.213 61.442 61.300 -0.118 0.000 1.336 224 I CB 1.439 39.447 38.000 0.015 0.000 1.407 224 I HN 0.222 nan 8.210 nan 0.000 0.497 225 T N -0.119 114.426 114.554 -0.015 0.000 3.023 225 T HA 0.317 4.667 4.350 0.001 0.000 0.253 225 T C -0.028 174.762 174.700 0.149 0.000 1.038 225 T CA -0.072 62.077 62.100 0.080 0.000 0.962 225 T CB 0.051 68.991 68.868 0.121 0.000 1.018 225 T HN 0.544 nan 8.240 nan 0.000 0.521 226 D N -0.494 120.001 120.400 0.159 0.000 2.694 226 D HA 0.500 5.141 4.640 0.001 0.000 0.260 226 D C -1.422 175.000 176.300 0.202 0.000 1.250 226 D CA -0.495 53.624 54.000 0.198 0.000 0.763 226 D CB 1.449 42.389 40.800 0.233 0.000 1.311 226 D HN -0.014 nan 8.370 nan 0.000 0.420 227 T N 1.021 115.701 114.554 0.209 0.000 2.876 227 T HA 0.313 4.664 4.350 0.001 0.000 0.289 227 T C 0.130 174.857 174.700 0.045 0.000 1.014 227 T CA -0.525 61.636 62.100 0.102 0.000 0.986 227 T CB 1.605 70.605 68.868 0.220 0.000 1.021 227 T HN 0.132 nan 8.240 nan 0.000 0.458 228 L N 1.705 122.793 121.223 -0.225 0.000 2.269 228 L HA 0.405 4.745 4.340 0.001 0.000 0.200 228 L C 1.134 177.820 176.870 -0.306 0.000 1.069 228 L CA 1.059 55.704 54.840 -0.325 0.000 0.804 228 L CB -0.404 41.252 42.059 -0.672 0.000 0.987 228 L HN 0.802 nan 8.230 nan 0.000 0.468 229 S N -0.463 115.021 115.700 -0.361 0.000 2.552 229 S HA 0.529 5.000 4.470 0.001 0.000 0.272 229 S C -0.988 173.501 174.600 -0.185 0.000 1.150 229 S CA -0.807 57.270 58.200 -0.205 0.000 0.849 229 S CB 1.993 65.085 63.200 -0.180 0.000 1.113 229 S HN 0.155 nan 8.310 nan 0.000 0.458 230 K N 2.160 122.547 120.400 -0.022 0.000 2.652 230 K HA 0.575 4.896 4.320 0.001 0.000 0.249 230 K C 0.052 176.728 176.600 0.127 0.000 0.986 230 K CA -0.474 55.886 56.287 0.121 0.000 0.867 230 K CB 1.037 33.664 32.500 0.213 0.000 1.201 230 K HN 0.902 nan 8.250 nan 0.000 0.450 231 G N 2.004 110.909 108.800 0.174 0.000 2.583 231 G HA2 0.154 4.115 3.960 0.001 0.000 0.280 231 G HA3 0.154 4.115 3.960 0.001 0.000 0.280 231 G C 0.356 175.416 174.900 0.267 0.000 1.376 231 G CA -0.465 44.739 45.100 0.173 0.000 1.043 231 G HN 0.774 nan 8.290 nan 0.000 0.538 232 E N -1.974 118.316 120.200 0.151 0.000 2.230 232 E HA -0.056 4.294 4.350 0.001 0.000 0.192 232 E C 1.592 178.186 176.600 -0.010 0.000 0.987 232 E CA 1.495 57.923 56.400 0.046 0.000 0.841 232 E CB -0.048 29.648 29.700 -0.007 0.000 0.783 232 E HN 0.448 nan 8.360 nan 0.000 0.481 233 T N -1.897 112.699 114.554 0.069 0.000 3.058 233 T HA 0.222 4.573 4.350 0.001 0.000 0.278 233 T C 0.096 174.866 174.700 0.118 0.000 0.974 233 T CA -0.560 61.589 62.100 0.081 0.000 0.893 233 T CB 0.296 69.240 68.868 0.127 0.000 1.138 233 T HN 0.040 nan 8.240 nan 0.000 0.529 234 K N 0.209 120.695 120.400 0.143 0.000 2.525 234 K HA 0.591 4.912 4.320 0.001 0.000 0.254 234 K C -2.318 174.409 176.600 0.211 0.000 0.934 234 K CA -0.997 55.377 56.287 0.147 0.000 0.802 234 K CB 2.013 34.568 32.500 0.093 0.000 1.295 234 K HN 0.067 nan 8.250 nan 0.000 0.433 235 F N 5.040 125.006 119.950 0.026 0.000 2.529 235 F HA 0.545 5.072 4.527 -0.000 0.000 0.320 235 F C -1.338 174.450 175.800 -0.020 0.000 1.118 235 F CA -0.722 57.283 58.000 0.009 0.000 0.915 235 F CB 1.606 40.614 39.000 0.014 0.000 1.161 235 F HN 0.424 nan 8.300 nan 0.000 0.445 236 M N 6.191 125.269 119.600 -0.871 0.000 2.134 236 M HA 0.666 5.147 4.480 0.001 0.000 0.310 236 M C -0.117 175.567 176.300 -1.027 0.000 0.966 236 M CA -0.446 54.445 55.300 -0.682 0.000 0.922 236 M CB 1.571 33.938 32.600 -0.390 0.000 1.537 236 M HN 0.781 nan 8.290 nan 0.000 0.424 237 G N 1.743 110.130 108.800 -0.690 0.000 2.815 237 G HA2 0.798 4.759 3.960 0.001 0.000 0.305 237 G HA3 0.798 4.759 3.960 0.001 0.000 0.305 237 G C -1.802 173.035 174.900 -0.106 0.000 1.277 237 G CA -0.539 44.327 45.100 -0.390 0.000 0.795 237 G HN 0.466 nan 8.290 nan 0.000 0.528 238 V N -0.266 119.646 119.914 -0.003 0.000 2.789 238 V HA 0.647 4.767 4.120 0.001 0.000 0.311 238 V C 0.082 176.093 176.094 -0.139 0.000 1.073 238 V CA -0.591 61.693 62.300 -0.027 0.000 0.921 238 V CB 0.969 32.816 31.823 0.039 0.000 1.009 238 V HN 1.398 nan 8.190 nan 0.000 0.426 239 C N 2.533 121.645 119.300 -0.313 0.000 3.213 239 C HA 0.984 5.445 4.460 0.001 0.000 0.319 239 C C -0.875 173.765 174.990 -0.583 0.000 1.386 239 C CA -0.641 58.002 59.018 -0.624 0.000 1.494 239 C CB 1.699 28.687 27.740 -1.252 0.000 1.905 239 C HN 1.075 nan 8.230 nan 0.000 0.456 240 Q N 0.572 119.998 119.800 -0.623 0.000 2.352 240 Q HA 0.555 4.896 4.340 0.001 0.000 0.270 240 Q C -1.951 173.954 176.000 -0.158 0.000 1.006 240 Q CA -0.580 54.983 55.803 -0.399 0.000 0.880 240 Q CB 1.688 30.080 28.738 -0.577 0.000 1.392 240 Q HN 0.897 nan 8.270 nan 0.000 0.401 241 L N 4.549 125.673 121.223 -0.165 0.000 2.426 241 L HA 0.419 4.760 4.340 0.001 0.000 0.271 241 L C -1.913 174.907 176.870 -0.084 0.000 1.169 241 L CA -1.681 53.043 54.840 -0.193 0.000 0.836 241 L CB 0.557 42.148 42.059 -0.778 0.000 1.112 241 L HN 0.557 nan 8.230 nan 0.000 0.465 242 P HA 0.215 nan 4.420 nan 0.000 0.278 242 P C -0.669 176.707 177.300 0.127 0.000 1.238 242 P CA -0.293 62.843 63.100 0.061 0.000 0.794 242 P CB 1.119 32.846 31.700 0.045 0.000 0.955 243 S N 0.726 116.515 115.700 0.149 0.000 2.738 243 S HA 0.635 5.106 4.470 0.001 0.000 0.284 243 S C 0.923 175.581 174.600 0.097 0.000 1.146 243 S CA 0.062 58.358 58.200 0.161 0.000 0.997 243 S CB 0.156 63.431 63.200 0.126 0.000 1.081 243 S HN 0.427 nan 8.310 nan 0.000 0.553 244 E N -1.614 118.634 120.200 0.080 0.000 2.712 244 E HA 0.465 4.816 4.350 0.001 0.000 0.221 244 E C 0.297 176.922 176.600 0.041 0.000 0.943 244 E CA 0.649 57.082 56.400 0.055 0.000 1.259 244 E CB -1.259 28.472 29.700 0.052 0.000 1.167 244 E HN 1.205 nan 8.360 nan 0.000 0.569 250 Y N 1.489 121.791 120.300 0.004 0.000 2.354 250 Y HA 0.396 4.947 4.550 0.002 0.000 0.322 250 Y C -1.564 174.335 175.900 -0.003 0.000 1.253 250 Y CA -1.334 56.762 58.100 -0.006 0.000 1.272 250 Y CB 0.471 38.911 38.460 -0.033 0.000 1.255 250 Y HN 0.218 nan 8.280 nan 0.000 0.500 251 P HA 0.173 nan 4.420 nan 0.000 0.278 251 P C -1.202 176.154 177.300 0.093 0.000 1.266 251 P CA -0.412 62.792 63.100 0.174 0.000 0.807 251 P CB 0.754 32.545 31.700 0.151 0.000 1.094 252 H N 0.101 119.147 119.070 -0.040 0.000 2.582 252 H HA 0.480 5.037 4.556 0.001 0.000 0.345 252 H C 0.409 175.745 175.328 0.013 0.000 1.104 252 H CA 0.642 56.581 56.048 -0.183 0.000 1.390 252 H CB 0.504 29.810 29.762 -0.760 0.000 1.461 252 H HN 0.202 nan 8.280 nan 0.000 0.551 253 R N 0.833 121.359 120.500 0.043 0.000 2.867 253 R HA 0.467 4.808 4.340 0.001 0.000 0.268 253 R C -0.542 175.697 176.300 -0.102 0.000 1.014 253 R CA -0.987 55.118 56.100 0.008 0.000 0.946 253 R CB 1.330 31.584 30.300 -0.077 0.000 1.208 253 R HN 0.485 nan 8.270 nan 0.000 0.477 254 R N 1.329 121.651 120.500 -0.297 0.000 2.357 254 R HA 0.468 4.808 4.340 0.001 0.000 0.296 254 R C -0.419 175.757 176.300 -0.206 0.000 1.052 254 R CA -0.368 55.523 56.100 -0.349 0.000 0.988 254 R CB 0.867 30.847 30.300 -0.534 0.000 1.025 254 R HN 0.626 nan 8.270 nan 0.000 0.469 255 I N 1.383 121.860 120.570 -0.155 0.000 2.802 255 I HA 0.340 4.510 4.170 0.001 0.000 0.298 255 I C -1.569 174.522 176.117 -0.043 0.000 1.176 255 I CA -0.703 60.550 61.300 -0.079 0.000 1.025 255 I CB 2.715 40.691 38.000 -0.040 0.000 1.243 255 I HN 0.440 nan 8.210 nan 0.000 0.424 256 D N 7.438 127.834 120.400 -0.007 0.000 2.879 256 D HA 0.555 5.196 4.640 0.001 0.000 0.236 256 D C -0.914 175.422 176.300 0.060 0.000 1.171 256 D CA 0.031 54.040 54.000 0.014 0.000 0.868 256 D CB 2.652 43.425 40.800 -0.045 0.000 1.598 256 D HN 0.349 nan 8.370 nan 0.000 0.497 257 I N 1.353 122.006 120.570 0.139 0.000 2.436 257 I HA 0.478 4.648 4.170 0.001 0.000 0.289 257 I C -0.222 175.956 176.117 0.101 0.000 1.010 257 I CA -0.805 60.564 61.300 0.115 0.000 1.098 257 I CB 1.773 39.852 38.000 0.131 0.000 1.266 257 I HN -0.036 nan 8.210 nan 0.000 0.434 258 R N 4.689 125.219 120.500 0.050 0.000 2.599 258 R HA 0.624 4.965 4.340 0.001 0.000 0.295 258 R C -1.269 175.096 176.300 0.108 0.000 0.963 258 R CA -0.757 55.375 56.100 0.054 0.000 0.883 258 R CB 2.591 32.868 30.300 -0.038 0.000 1.171 258 R HN 0.453 nan 8.270 nan 0.000 0.450 259 L N 4.561 125.870 121.223 0.143 0.000 2.280 259 L HA 0.520 4.860 4.340 0.001 0.000 0.287 259 L C -1.216 175.846 176.870 0.320 0.000 1.023 259 L CA -0.339 54.625 54.840 0.207 0.000 0.819 259 L CB 0.863 42.995 42.059 0.122 0.000 1.212 259 L HN 0.487 nan 8.230 nan 0.000 0.420 260 I N 5.985 126.765 120.570 0.350 0.000 2.603 260 I HA 0.524 4.694 4.170 0.001 0.000 0.300 260 I C -2.223 174.016 176.117 0.203 0.000 1.017 260 I CA -2.683 58.804 61.300 0.312 0.000 1.098 260 I CB 1.347 39.542 38.000 0.325 0.000 1.279 260 I HN 0.404 nan 8.210 nan 0.000 0.437 261 P HA 0.077 nan 4.420 nan 0.000 0.266 261 P C 0.724 177.951 177.300 -0.121 0.000 1.195 261 P CA -0.088 62.740 63.100 -0.453 0.000 0.768 261 P CB 0.962 32.378 31.700 -0.472 0.000 0.838 262 K N 3.014 123.334 120.400 -0.133 0.000 2.103 262 K HA -0.202 4.118 4.320 0.001 0.000 0.207 262 K C 1.195 177.800 176.600 0.009 0.000 1.048 262 K CA 1.861 58.111 56.287 -0.062 0.000 0.930 262 K CB -0.307 32.158 32.500 -0.058 0.000 0.716 262 K HN 0.512 nan 8.250 nan 0.000 0.444 263 D N -0.016 120.377 120.400 -0.012 0.000 2.378 263 D HA -0.177 4.464 4.640 0.001 0.000 0.222 263 D C 0.665 177.018 176.300 0.089 0.000 0.980 263 D CA 0.986 55.012 54.000 0.043 0.000 0.907 263 D CB 0.035 40.842 40.800 0.011 0.000 0.899 263 D HN 0.472 nan 8.370 nan 0.000 0.527 264 Q N -1.575 118.285 119.800 0.100 0.000 2.127 264 Q HA 0.065 4.405 4.340 0.001 0.000 0.222 264 Q C 0.722 176.828 176.000 0.176 0.000 0.794 264 Q CA -0.482 55.412 55.803 0.152 0.000 1.010 264 Q CB 0.168 29.010 28.738 0.174 0.000 1.170 264 Q HN 0.129 nan 8.270 nan 0.000 0.479 265 Y N 0.657 120.933 120.300 -0.040 0.000 2.097 265 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 265 Y C 1.452 177.252 175.900 -0.167 0.000 1.152 265 Y CA 1.848 59.856 58.100 -0.154 0.000 1.136 265 Y CB -0.164 38.063 38.460 -0.388 0.000 0.975 265 Y HN 0.098 nan 8.280 nan 0.000 0.498 266 Y N -1.831 118.571 120.300 0.169 0.000 2.224 266 Y HA -0.247 4.304 4.550 0.002 0.000 0.289 266 Y C 2.920 178.872 175.900 0.088 0.000 1.146 266 Y CA 1.400 59.554 58.100 0.091 0.000 1.182 266 Y CB -1.324 37.241 38.460 0.175 0.000 0.983 266 Y HN 0.172 nan 8.280 nan 0.000 0.524 267 C N -0.193 119.234 119.300 0.212 0.000 2.425 267 C HA -0.125 4.336 4.460 0.001 0.000 0.277 267 C C 3.030 178.100 174.990 0.133 0.000 1.280 267 C CA 1.334 60.443 59.018 0.151 0.000 1.744 267 C CB -1.528 26.275 27.740 0.105 0.000 1.989 267 C HN 0.778 nan 8.230 nan 0.000 0.491 268 G N -0.087 108.780 108.800 0.112 0.000 2.404 268 G HA2 -0.154 3.807 3.960 0.001 0.000 0.215 268 G HA3 -0.154 3.807 3.960 0.001 0.000 0.215 268 G C 1.716 176.784 174.900 0.281 0.000 1.174 268 G CA 1.199 46.422 45.100 0.205 0.000 0.780 268 G HN 0.374 nan 8.290 nan 0.000 0.537 269 V N 0.708 120.633 119.914 0.017 0.000 2.343 269 V HA -0.152 3.968 4.120 0.001 0.000 0.247 269 V C 2.724 178.922 176.094 0.173 0.000 1.051 269 V CA 1.761 64.081 62.300 0.034 0.000 1.036 269 V CB -0.418 31.339 31.823 -0.110 0.000 0.654 269 V HN 0.364 nan 8.190 nan 0.000 0.451 270 L N -0.592 120.753 121.223 0.204 0.000 1.989 270 L HA -0.228 4.113 4.340 0.001 0.000 0.211 270 L C 2.328 179.297 176.870 0.165 0.000 1.071 270 L CA 2.337 57.315 54.840 0.230 0.000 0.749 270 L CB -0.862 41.354 42.059 0.261 0.000 0.890 270 L HN 0.459 nan 8.230 nan 0.000 0.431 271 Y N -0.398 119.904 120.300 0.005 0.000 2.097 271 Y HA -0.302 4.250 4.550 0.004 0.000 0.282 271 Y C 2.013 177.735 175.900 -0.297 0.000 1.152 271 Y CA 2.083 60.070 58.100 -0.189 0.000 1.136 271 Y CB -0.581 37.655 38.460 -0.374 0.000 0.975 271 Y HN 0.226 nan 8.280 nan 0.000 0.498 272 F N -0.636 119.290 119.950 -0.039 0.000 2.802 272 F HA -0.058 4.469 4.527 -0.001 0.000 0.300 272 F C 2.151 177.896 175.800 -0.092 0.000 1.168 272 F CA 1.234 59.167 58.000 -0.112 0.000 1.433 272 F CB -0.425 38.592 39.000 0.028 0.000 1.115 272 F HN -0.022 nan 8.300 nan 0.000 0.582 273 T N -1.026 113.557 114.554 0.049 0.000 2.937 273 T HA 0.260 4.610 4.350 0.001 0.000 0.260 273 T C 1.510 176.191 174.700 -0.032 0.000 1.051 273 T CA 0.833 62.959 62.100 0.043 0.000 1.141 273 T CB -0.646 68.258 68.868 0.060 0.000 0.879 273 T HN 0.459 nan 8.240 nan 0.000 0.459 274 G N 1.682 110.432 108.800 -0.084 0.000 2.645 274 G HA2 -0.245 3.715 3.960 0.001 0.000 0.246 274 G HA3 -0.245 3.715 3.960 0.001 0.000 0.246 274 G C 0.280 175.190 174.900 0.016 0.000 1.322 274 G CA -0.153 44.912 45.100 -0.058 0.000 0.898 274 G HN 1.012 nan 8.290 nan 0.000 0.573 275 S N -0.632 115.088 115.700 0.032 0.000 2.617 275 S HA 0.350 4.821 4.470 0.001 0.000 0.259 275 S C 1.207 175.840 174.600 0.056 0.000 1.301 275 S CA 0.828 59.044 58.200 0.026 0.000 0.984 275 S CB 1.170 64.389 63.200 0.032 0.000 0.954 275 S HN 0.662 nan 8.310 nan 0.000 0.572 276 D N 0.704 121.098 120.400 -0.009 0.000 2.126 276 D HA -0.163 4.478 4.640 0.001 0.000 0.190 276 D C 1.992 178.304 176.300 0.020 0.000 1.001 276 D CA 2.063 56.048 54.000 -0.024 0.000 0.841 276 D CB -0.252 40.535 40.800 -0.020 0.000 0.949 276 D HN 0.693 nan 8.370 nan 0.000 0.446 277 I N -0.905 119.696 120.570 0.051 0.000 2.226 277 I HA -0.217 3.953 4.170 0.001 0.000 0.245 277 I C 2.444 178.612 176.117 0.084 0.000 1.100 277 I CA 1.106 62.441 61.300 0.059 0.000 1.374 277 I CB -1.441 36.592 38.000 0.054 0.000 1.057 277 I HN -0.123 nan 8.210 nan 0.000 0.413 278 F N 3.248 123.199 119.950 0.002 0.000 2.065 278 F HA -0.285 4.242 4.527 0.000 0.000 0.298 278 F C 2.151 177.977 175.800 0.043 0.000 1.112 278 F CA 2.346 60.364 58.000 0.030 0.000 1.212 278 F CB -0.990 38.018 39.000 0.014 0.000 0.975 278 F HN 0.151 nan 8.300 nan 0.000 0.476 279 N N 0.063 118.767 118.700 0.007 0.000 2.061 279 N HA -0.232 4.509 4.740 0.001 0.000 0.193 279 N C 2.060 177.469 175.510 -0.169 0.000 1.030 279 N CA 2.602 55.577 53.050 -0.126 0.000 0.856 279 N CB -0.505 37.966 38.487 -0.027 0.000 1.023 279 N HN 0.432 nan 8.380 nan 0.000 0.424 280 K N 1.157 121.502 120.400 -0.092 0.000 2.009 280 K HA -0.133 4.188 4.320 0.001 0.000 0.210 280 K C 1.755 178.295 176.600 -0.101 0.000 1.049 280 K CA 2.019 58.264 56.287 -0.071 0.000 0.929 280 K CB -1.522 30.960 32.500 -0.029 0.000 0.714 280 K HN 0.416 nan 8.250 nan 0.000 0.440 281 N N -0.263 118.373 118.700 -0.108 0.000 2.104 281 N HA -0.130 4.611 4.740 0.001 0.000 0.190 281 N C 1.996 177.440 175.510 -0.109 0.000 1.024 281 N CA 1.744 54.759 53.050 -0.059 0.000 0.853 281 N CB -0.163 38.344 38.487 0.034 0.000 1.008 281 N HN 0.545 nan 8.380 nan 0.000 0.424 282 M N 0.972 120.373 119.600 -0.331 0.000 2.200 282 M HA -0.020 4.461 4.480 0.001 0.000 0.265 282 M C 1.569 177.668 176.300 -0.335 0.000 1.066 282 M CA 1.175 56.217 55.300 -0.431 0.000 1.127 282 M CB 0.181 32.417 32.600 -0.607 0.000 1.379 282 M HN 0.045 nan 8.290 nan 0.000 0.420 283 R N 0.907 121.265 120.500 -0.236 0.000 2.081 283 R HA -0.031 4.310 4.340 0.001 0.000 0.235 283 R C 2.245 178.460 176.300 -0.143 0.000 1.131 283 R CA 1.570 57.569 56.100 -0.169 0.000 0.960 283 R CB -1.742 28.492 30.300 -0.110 0.000 0.856 283 R HN 0.504 nan 8.270 nan 0.000 0.436 284 A N 1.794 124.549 122.820 -0.109 0.000 1.873 284 A HA -0.287 4.033 4.320 0.001 0.000 0.218 284 A C 2.217 179.759 177.584 -0.069 0.000 1.193 284 A CA 2.106 54.104 52.037 -0.066 0.000 0.629 284 A CB -0.968 18.017 19.000 -0.026 0.000 0.826 284 A HN 0.498 nan 8.150 nan 0.000 0.447 285 H N 0.149 119.076 119.070 -0.238 0.000 2.265 285 H HA -0.071 4.486 4.556 0.001 0.000 0.295 285 H C 2.227 177.387 175.328 -0.280 0.000 1.084 285 H CA 2.386 58.244 56.048 -0.316 0.000 1.261 285 H CB -0.685 28.666 29.762 -0.686 0.000 1.360 285 H HN 0.389 nan 8.280 nan 0.000 0.487 286 A N 0.686 123.243 122.820 -0.438 0.000 1.971 286 A HA -0.209 4.112 4.320 0.001 0.000 0.222 286 A C 2.486 179.979 177.584 -0.151 0.000 1.182 286 A CA 1.969 53.815 52.037 -0.318 0.000 0.649 286 A CB -1.102 17.781 19.000 -0.194 0.000 0.818 286 A HN 0.493 nan 8.150 nan 0.000 0.458 287 L N -0.231 120.905 121.223 -0.145 0.000 2.017 287 L HA -0.111 4.229 4.340 0.001 0.000 0.208 287 L C 2.019 178.817 176.870 -0.119 0.000 1.073 287 L CA 2.562 57.341 54.840 -0.101 0.000 0.745 287 L CB -0.996 41.014 42.059 -0.083 0.000 0.894 287 L HN 0.368 nan 8.230 nan 0.000 0.432 288 E N 0.027 120.144 120.200 -0.138 0.000 2.267 288 E HA -0.160 4.191 4.350 0.001 0.000 0.197 288 E C 1.876 178.388 176.600 -0.148 0.000 0.998 288 E CA 1.001 57.334 56.400 -0.111 0.000 0.830 288 E CB -0.233 29.442 29.700 -0.042 0.000 0.751 288 E HN 0.498 nan 8.360 nan 0.000 0.491 289 K N -0.891 119.381 120.400 -0.213 0.000 2.374 289 K HA 0.198 4.519 4.320 0.001 0.000 0.196 289 K C 0.486 177.025 176.600 -0.103 0.000 1.023 289 K CA 0.533 56.744 56.287 -0.126 0.000 1.103 289 K CB 0.731 33.127 32.500 -0.173 0.000 0.848 289 K HN 0.185 nan 8.250 nan 0.000 0.528 290 G N 1.733 110.416 108.800 -0.196 0.000 2.255 290 G HA2 -0.225 3.736 3.960 0.001 0.000 0.239 290 G HA3 -0.225 3.736 3.960 0.001 0.000 0.239 290 G C -0.494 173.996 174.900 -0.683 0.000 1.083 290 G CA -0.417 44.450 45.100 -0.389 0.000 0.826 290 G HN 0.159 nan 8.290 nan 0.000 0.493 291 F N -1.111 118.749 119.950 -0.150 0.000 2.631 291 F HA 0.763 5.289 4.527 -0.001 0.000 0.308 291 F C 0.123 175.832 175.800 -0.153 0.000 1.097 291 F CA -0.378 57.530 58.000 -0.154 0.000 0.952 291 F CB 2.389 41.279 39.000 -0.182 0.000 1.307 291 F HN 0.159 nan 8.300 nan 0.000 0.450 292 T N 3.887 118.497 114.554 0.094 0.000 2.841 292 T HA 0.765 5.116 4.350 0.001 0.000 0.285 292 T C -1.162 173.532 174.700 -0.011 0.000 0.991 292 T CA -0.414 61.689 62.100 0.006 0.000 0.966 292 T CB 0.408 69.266 68.868 -0.016 0.000 0.962 292 T HN 0.444 nan 8.240 nan 0.000 0.438 293 I N 6.314 126.852 120.570 -0.052 0.000 2.474 293 I HA 0.487 4.657 4.170 0.001 0.000 0.294 293 I C 0.274 176.342 176.117 -0.082 0.000 1.005 293 I CA -1.004 60.252 61.300 -0.073 0.000 1.113 293 I CB 1.863 39.798 38.000 -0.108 0.000 1.289 293 I HN 0.762 nan 8.210 nan 0.000 0.436 294 N N 4.850 123.492 118.700 -0.097 0.000 3.167 294 N HA 0.227 4.967 4.740 0.001 0.000 0.323 294 N C 0.255 175.580 175.510 -0.308 0.000 1.478 294 N CA -0.578 52.359 53.050 -0.188 0.000 0.753 294 N CB 1.234 39.627 38.487 -0.157 0.000 1.721 294 N HN 0.517 nan 8.380 nan 0.000 0.618 295 E N -0.192 119.604 120.200 -0.673 0.000 2.478 295 E HA -0.131 4.219 4.350 0.001 0.000 0.198 295 E C 0.236 176.485 176.600 -0.584 0.000 1.046 295 E CA 1.223 57.121 56.400 -0.837 0.000 0.870 295 E CB -0.449 28.309 29.700 -1.570 0.000 0.818 295 E HN 0.701 nan 8.360 nan 0.000 0.527 296 Y N 0.945 121.192 120.300 -0.088 0.000 2.638 296 Y HA 0.198 4.754 4.550 0.011 0.000 0.275 296 Y C 1.397 177.294 175.900 -0.006 0.000 1.122 296 Y CA 0.479 58.568 58.100 -0.019 0.000 1.266 296 Y CB 0.334 38.781 38.460 -0.023 0.000 1.317 296 Y HN 0.062 nan 8.280 nan 0.000 0.501 297 T N -1.308 113.327 114.554 0.135 0.000 2.804 297 T HA 0.641 4.992 4.350 0.001 0.000 0.290 297 T C -1.185 173.518 174.700 0.004 0.000 1.099 297 T CA -0.776 61.367 62.100 0.072 0.000 1.011 297 T CB 2.244 71.152 68.868 0.066 0.000 1.291 297 T HN 0.080 nan 8.240 nan 0.000 0.523 298 I N 0.373 120.924 120.570 -0.031 0.000 2.512 298 I HA 0.669 4.840 4.170 0.001 0.000 0.287 298 I C -1.421 174.645 176.117 -0.085 0.000 1.069 298 I CA -0.851 60.394 61.300 -0.092 0.000 1.056 298 I CB 1.361 39.236 38.000 -0.208 0.000 1.229 298 I HN 0.713 nan 8.210 nan 0.000 0.429 299 R N 7.253 127.753 120.500 0.001 0.000 2.795 299 R HA 0.611 4.951 4.340 0.001 0.000 0.275 299 R C -2.820 173.554 176.300 0.123 0.000 0.981 299 R CA -1.810 54.308 56.100 0.031 0.000 0.917 299 R CB 1.728 32.027 30.300 -0.002 0.000 1.202 299 R HN 0.334 nan 8.270 nan 0.000 0.469 300 P HA 0.119 nan 4.420 nan 0.000 0.278 300 P C -0.736 176.453 177.300 -0.184 0.000 1.238 300 P CA -0.453 62.525 63.100 -0.204 0.000 0.794 300 P CB 0.693 32.264 31.700 -0.215 0.000 0.955 301 L N 1.739 122.804 121.223 -0.264 0.000 2.567 301 L HA 0.720 5.061 4.340 0.001 0.000 0.238 301 L C 1.395 178.168 176.870 -0.161 0.000 1.168 301 L CA 0.238 54.976 54.840 -0.170 0.000 0.817 301 L CB -0.187 41.771 42.059 -0.168 0.000 1.409 301 L HN 0.661 nan 8.230 nan 0.000 0.502 302 G N -1.931 106.800 108.800 -0.116 0.000 2.975 302 G HA2 0.635 4.596 3.960 0.001 0.000 0.291 302 G HA3 0.635 4.596 3.960 0.001 0.000 0.291 302 G C -1.158 173.693 174.900 -0.082 0.000 1.334 302 G CA -0.027 45.014 45.100 -0.098 0.000 0.843 302 G HN 0.686 nan 8.290 nan 0.000 0.548 303 V N -1.471 118.405 119.914 -0.065 0.000 2.834 303 V HA 0.655 4.776 4.120 0.001 0.000 0.301 303 V C 1.627 177.693 176.094 -0.046 0.000 1.066 303 V CA 1.681 63.948 62.300 -0.054 0.000 1.052 303 V CB 0.044 31.840 31.823 -0.045 0.000 1.021 303 V HN 2.646 nan 8.190 nan 0.000 0.480 304 T N 0.714 115.243 114.554 -0.041 0.000 7.880 304 T HA 0.128 4.479 4.350 0.001 0.000 0.303 304 T C 2.130 176.808 174.700 -0.037 0.000 2.087 304 T CA 2.759 64.838 62.100 -0.035 0.000 3.396 304 T CB -1.650 67.200 68.868 -0.030 0.000 1.703 304 T HN 3.062 nan 8.240 nan 0.000 0.997 305 G N -0.511 108.261 108.800 -0.045 0.000 4.731 305 G HA2 0.292 4.252 3.960 0.001 0.000 0.266 305 G HA3 0.292 4.252 3.960 0.001 0.000 0.266 305 G C 1.797 176.669 174.900 -0.047 0.000 1.635 305 G CA 2.095 47.166 45.100 -0.049 0.000 1.229 305 G HN 2.186 nan 8.290 nan 0.000 0.663 306 V N 1.441 121.333 119.914 -0.036 0.000 2.885 306 V HA 0.403 4.523 4.120 0.001 0.000 0.230 306 V C 1.002 177.076 176.094 -0.034 0.000 1.023 306 V CA 2.364 64.645 62.300 -0.031 0.000 1.222 306 V CB -1.502 30.306 31.823 -0.025 0.000 1.062 306 V HN 2.337 nan 8.190 nan 0.000 0.494 307 A N 2.603 125.399 122.820 -0.041 0.000 2.569 307 A HA 1.102 5.423 4.320 0.001 0.000 0.290 307 A C 0.255 177.814 177.584 -0.042 0.000 1.136 307 A CA -0.076 51.934 52.037 -0.045 0.000 0.710 307 A CB 1.933 20.898 19.000 -0.058 0.000 1.303 307 A HN 2.374 nan 8.150 nan 0.000 0.413 308 G N -1.044 107.732 108.800 -0.040 0.000 2.335 308 G HA2 0.558 4.519 3.960 0.001 0.000 0.291 308 G HA3 0.558 4.519 3.960 0.001 0.000 0.291 308 G C -0.972 173.912 174.900 -0.026 0.000 1.261 308 G CA 0.413 45.495 45.100 -0.031 0.000 0.871 308 G HN 1.391 nan 8.290 nan 0.000 0.491 309 E N -0.195 119.994 120.200 -0.019 0.000 7.384 309 E HA -0.025 4.326 4.350 0.001 0.000 0.194 309 E C -2.875 173.717 176.600 -0.013 0.000 0.909 309 E CA -0.591 55.800 56.400 -0.014 0.000 1.667 309 E CB -0.060 29.632 29.700 -0.013 0.000 0.889 309 E HN 0.391 nan 8.360 nan 0.000 0.269 310 P HA -0.062 nan 4.420 nan 0.000 0.261 310 P C -0.555 176.732 177.300 -0.022 0.000 1.165 310 P CA 0.061 63.151 63.100 -0.017 0.000 0.759 310 P CB 0.333 32.033 31.700 -0.001 0.000 0.772 311 L N 6.402 127.581 121.223 -0.075 0.000 2.343 311 L HA 0.503 4.843 4.340 0.001 0.000 0.275 311 L C -1.952 174.925 176.870 0.012 0.000 1.056 311 L CA -2.054 52.737 54.840 -0.082 0.000 0.804 311 L CB -0.128 41.682 42.059 -0.415 0.000 1.203 311 L HN 0.286 nan 8.230 nan 0.000 0.440 312 P HA 0.292 nan 4.420 nan 0.000 0.276 312 P C -1.172 176.272 177.300 0.239 0.000 1.230 312 P CA -0.228 62.963 63.100 0.153 0.000 0.776 312 P CB 0.901 32.684 31.700 0.138 0.000 0.888 313 V N 3.340 123.388 119.914 0.223 0.000 2.524 313 V HA 0.200 4.321 4.120 0.001 0.000 0.297 313 V C 0.093 176.362 176.094 0.291 0.000 1.035 313 V CA -0.211 62.250 62.300 0.268 0.000 0.867 313 V CB 1.940 33.938 31.823 0.291 0.000 1.004 313 V HN 0.482 nan 8.190 nan 0.000 0.426 314 D N 2.226 122.738 120.400 0.186 0.000 2.433 314 D HA 0.204 4.844 4.640 0.001 0.000 0.211 314 D C 0.647 176.811 176.300 -0.226 0.000 1.114 314 D CA 0.653 54.744 54.000 0.151 0.000 0.837 314 D CB 1.308 42.147 40.800 0.065 0.000 0.984 314 D HN 0.692 nan 8.370 nan 0.000 0.505 315 S N -1.539 113.908 115.700 -0.420 0.000 2.615 315 S HA 0.239 4.709 4.470 0.001 0.000 0.268 315 S C 0.562 174.934 174.600 -0.381 0.000 1.146 315 S CA -0.741 56.882 58.200 -0.961 0.000 0.818 315 S CB 2.082 64.984 63.200 -0.497 0.000 1.111 315 S HN -0.188 nan 8.310 nan 0.000 0.465 316 E N 0.310 120.386 120.200 -0.207 0.000 2.051 316 E HA -0.198 4.153 4.350 0.001 0.000 0.192 316 E C 1.662 178.485 176.600 0.373 0.000 0.991 316 E CA 1.771 58.332 56.400 0.268 0.000 0.799 316 E CB -0.259 29.721 29.700 0.466 0.000 0.748 316 E HN 0.625 nan 8.360 nan 0.000 0.449 317 Q N 0.952 120.767 119.800 0.025 0.000 2.133 317 Q HA -0.231 4.109 4.340 0.001 0.000 0.208 317 Q C 1.728 177.802 176.000 0.123 0.000 0.991 317 Q CA 1.859 57.638 55.803 -0.040 0.000 0.867 317 Q CB -0.296 28.235 28.738 -0.344 0.000 0.911 317 Q HN 0.269 nan 8.270 nan 0.000 0.417 318 D N -0.158 120.262 120.400 0.034 0.000 2.149 318 D HA -0.136 4.505 4.640 0.001 0.000 0.198 318 D C 1.805 178.173 176.300 0.113 0.000 0.990 318 D CA 0.931 54.920 54.000 -0.019 0.000 0.839 318 D CB -0.218 40.587 40.800 0.008 0.000 0.948 318 D HN 0.288 nan 8.370 nan 0.000 0.460 319 I N -0.062 120.679 120.570 0.285 0.000 2.179 319 I HA -0.266 3.905 4.170 0.001 0.000 0.242 319 I C 1.979 178.192 176.117 0.161 0.000 1.088 319 I CA 0.867 62.317 61.300 0.251 0.000 1.357 319 I CB -0.228 37.846 38.000 0.123 0.000 1.051 319 I HN -0.102 nan 8.210 nan 0.000 0.409 320 F N 0.804 120.875 119.950 0.201 0.000 2.234 320 F HA -0.203 4.324 4.527 0.001 0.000 0.299 320 F C 2.181 178.062 175.800 0.135 0.000 1.087 320 F CA 1.223 59.373 58.000 0.250 0.000 1.340 320 F CB -0.593 38.638 39.000 0.384 0.000 1.031 320 F HN 0.094 nan 8.300 nan 0.000 0.500 321 D N -1.079 119.436 120.400 0.191 0.000 2.144 321 D HA -0.172 4.468 4.640 0.001 0.000 0.200 321 D C 2.083 178.338 176.300 -0.075 0.000 0.978 321 D CA 1.202 55.207 54.000 0.008 0.000 0.833 321 D CB -0.552 40.146 40.800 -0.170 0.000 0.961 321 D HN 0.237 nan 8.370 nan 0.000 0.470 322 Y N 0.798 121.037 120.300 -0.101 0.000 2.256 322 Y HA -0.098 4.453 4.550 0.002 0.000 0.288 322 Y C 2.114 177.792 175.900 -0.370 0.000 1.155 322 Y CA 0.802 58.713 58.100 -0.314 0.000 1.203 322 Y CB -0.409 37.674 38.460 -0.627 0.000 0.980 322 Y HN 0.094 nan 8.280 nan 0.000 0.530 323 I N -0.939 119.565 120.570 -0.110 0.000 3.974 323 I HA 0.165 4.336 4.170 0.001 0.000 0.334 323 I C -0.055 176.084 176.117 0.037 0.000 1.437 323 I CA -0.366 60.850 61.300 -0.141 0.000 1.113 323 I CB -0.523 37.268 38.000 -0.349 0.000 1.063 323 I HN 0.112 nan 8.210 nan 0.000 0.400 324 Q N 0.297 120.176 119.800 0.132 0.000 2.420 324 Q HA -0.228 4.113 4.340 0.001 0.000 0.367 324 Q C -1.949 174.303 176.000 0.420 0.000 1.369 324 Q CA 0.841 56.780 55.803 0.228 0.000 1.080 324 Q CB -1.999 26.841 28.738 0.170 0.000 1.223 324 Q HN 0.633 nan 8.270 nan 0.000 0.315 325 W N 0.411 121.865 121.300 0.257 0.000 2.915 325 W HA 0.635 5.296 4.660 0.002 0.000 0.337 325 W C 0.385 177.061 176.519 0.261 0.000 1.102 325 W CA -0.354 57.149 57.345 0.264 0.000 1.224 325 W CB 1.310 30.981 29.460 0.351 0.000 1.416 325 W HN 0.700 nan 8.180 nan 0.000 0.503 326 R N 2.230 122.899 120.500 0.282 0.000 2.698 326 R HA 0.060 4.400 4.340 0.001 0.000 0.266 326 R C -0.644 175.730 176.300 0.124 0.000 1.026 326 R CA -0.075 56.109 56.100 0.141 0.000 1.102 326 R CB -0.629 29.673 30.300 0.003 0.000 0.978 326 R HN 0.501 nan 8.270 nan 0.000 0.436 327 Y N 1.250 121.456 120.300 -0.158 0.000 2.597 327 Y HA 0.287 4.837 4.550 0.001 0.000 0.336 327 Y C 0.434 175.981 175.900 -0.589 0.000 1.216 327 Y CA 0.201 57.913 58.100 -0.648 0.000 1.463 327 Y CB 0.738 38.894 38.460 -0.507 0.000 1.303 327 Y HN 0.726 nan 8.280 nan 0.000 0.576 328 R N 4.846 124.453 120.500 -1.488 0.000 2.295 328 R HA 0.232 4.572 4.340 0.001 0.000 0.324 328 R C -0.598 175.049 176.300 -1.088 0.000 0.968 328 R CA -0.586 55.010 56.100 -0.841 0.000 0.837 328 R CB 0.863 30.929 30.300 -0.389 0.000 1.133 328 R HN 0.741 nan 8.270 nan 0.000 0.450 329 E N 4.275 124.070 120.200 -0.675 0.000 2.415 329 E HA -0.022 4.328 4.350 0.001 0.000 0.262 329 E C -1.481 174.885 176.600 -0.391 0.000 1.038 329 E CA -1.522 54.607 56.400 -0.451 0.000 0.921 329 E CB 0.632 30.206 29.700 -0.209 0.000 0.950 329 E HN 0.365 nan 8.360 nan 0.000 0.438 330 P HA -0.300 nan 4.420 nan 0.000 0.217 330 P C 1.117 178.269 177.300 -0.247 0.000 1.148 330 P CA 1.734 64.685 63.100 -0.249 0.000 0.834 330 P CB 0.004 31.622 31.700 -0.138 0.000 0.783 331 K N -0.058 120.218 120.400 -0.206 0.000 2.103 331 K HA -0.157 4.164 4.320 0.001 0.000 0.207 331 K C 0.733 177.217 176.600 -0.194 0.000 1.048 331 K CA 1.744 57.924 56.287 -0.179 0.000 0.930 331 K CB -0.879 31.534 32.500 -0.145 0.000 0.716 331 K HN 0.089 nan 8.250 nan 0.000 0.444 332 D N 1.224 121.484 120.400 -0.234 0.000 2.344 332 D HA 0.016 4.657 4.640 0.001 0.000 0.242 332 D C 0.608 176.736 176.300 -0.287 0.000 1.159 332 D CA 0.221 54.085 54.000 -0.227 0.000 0.859 332 D CB 0.176 40.842 40.800 -0.223 0.000 0.925 332 D HN 0.311 nan 8.370 nan 0.000 0.510 333 R N 0.008 120.290 120.500 -0.363 0.000 2.391 333 R HA 0.156 4.497 4.340 0.001 0.000 0.249 333 R C 1.588 177.739 176.300 -0.247 0.000 0.957 333 R CA -0.111 55.661 56.100 -0.547 0.000 1.093 333 R CB 0.288 30.080 30.300 -0.847 0.000 1.156 333 R HN -0.061 nan 8.270 nan 0.000 0.526 334 S N 1.242 116.869 115.700 -0.121 0.000 2.370 334 S HA -0.157 4.313 4.470 0.001 0.000 0.226 334 S C 0.870 175.499 174.600 0.050 0.000 1.033 334 S CA 1.445 59.625 58.200 -0.034 0.000 1.011 334 S CB 0.021 63.199 63.200 -0.036 0.000 0.852 334 S HN 0.573 nan 8.310 nan 0.000 0.457 335 E N 0.000 120.258 120.200 0.097 0.000 2.725 335 E HA 0.000 4.351 4.350 0.001 0.000 0.291 335 E CA 0.000 56.502 56.400 0.170 0.000 0.976 335 E CB 0.000 29.748 29.700 0.080 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440