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 2bpc_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 0.000 176.301 176.300 0.001 0.000 2.045 91 D CA 0.000 54.001 54.000 0.002 0.000 0.868 91 D CB 0.000 40.800 40.800 0.000 0.000 0.688 92 D N -0.213 120.184 120.400 -0.004 0.000 2.778 92 D HA 0.334 4.979 4.640 0.007 0.000 0.248 92 D C 1.138 177.431 176.300 -0.013 0.000 1.302 92 D CA 1.758 55.752 54.000 -0.010 0.000 1.030 92 D CB -0.603 40.186 40.800 -0.018 0.000 1.151 92 D HN 0.464 nan 8.370 nan 0.000 0.450 93 T N -2.097 112.455 114.554 -0.003 0.000 3.098 93 T HA 0.106 4.460 4.350 0.007 0.000 0.256 93 T C 2.217 176.924 174.700 0.012 0.000 0.921 93 T CA 0.703 62.801 62.100 -0.002 0.000 0.916 93 T CB 0.228 69.094 68.868 -0.004 0.000 1.246 93 T HN 0.401 nan 8.240 nan 0.000 0.511 94 S N 2.030 117.740 115.700 0.016 0.000 2.382 94 S HA -0.128 4.346 4.470 0.007 0.000 0.228 94 S C 2.254 176.878 174.600 0.040 0.000 1.027 94 S CA 2.250 60.465 58.200 0.026 0.000 0.991 94 S CB -0.444 62.770 63.200 0.023 0.000 0.823 94 S HN 0.590 nan 8.310 nan 0.000 0.469 95 S N 0.895 116.617 115.700 0.035 0.000 2.420 95 S HA -0.086 4.388 4.470 0.007 0.000 0.237 95 S C 1.993 176.637 174.600 0.074 0.000 1.023 95 S CA 1.506 59.736 58.200 0.052 0.000 0.991 95 S CB -0.811 62.407 63.200 0.029 0.000 0.792 95 S HN 0.524 nan 8.310 nan 0.000 0.488 96 S N 2.022 117.749 115.700 0.044 0.000 2.345 96 S HA 0.101 4.576 4.470 0.007 0.000 0.219 96 S C 1.756 176.419 174.600 0.103 0.000 1.031 96 S CA 1.039 59.269 58.200 0.051 0.000 0.984 96 S CB -0.495 62.706 63.200 0.001 0.000 0.874 96 S HN 0.370 nan 8.310 nan 0.000 0.451 97 I N 3.127 123.740 120.570 0.072 0.000 2.248 97 I HA -0.208 3.966 4.170 0.007 0.000 0.248 97 I C 2.013 178.186 176.117 0.094 0.000 1.107 97 I CA 1.084 62.427 61.300 0.072 0.000 1.373 97 I CB -0.773 37.256 38.000 0.047 0.000 1.055 97 I HN 0.188 nan 8.210 nan 0.000 0.418 98 N N 0.014 118.777 118.700 0.106 0.000 2.069 98 N HA -0.229 4.516 4.740 0.007 0.000 0.191 98 N C 1.933 177.535 175.510 0.154 0.000 1.031 98 N CA 1.347 54.463 53.050 0.111 0.000 0.852 98 N CB -0.681 37.870 38.487 0.106 0.000 1.018 98 N HN 0.337 nan 8.380 nan 0.000 0.423 99 F N 1.239 121.217 119.950 0.047 0.000 2.126 99 F HA -0.166 4.366 4.527 0.008 0.000 0.299 99 F C 1.852 177.695 175.800 0.072 0.000 1.096 99 F CA 0.786 58.827 58.000 0.068 0.000 1.255 99 F CB -0.164 38.850 39.000 0.022 0.000 0.997 99 F HN -0.071 nan 8.300 nan 0.000 0.479 100 L N 0.305 121.659 121.223 0.218 0.000 1.956 100 L HA -0.284 4.060 4.340 0.007 0.000 0.216 100 L C 2.529 179.426 176.870 0.045 0.000 1.073 100 L CA 2.475 57.384 54.840 0.116 0.000 0.762 100 L CB -1.796 40.319 42.059 0.094 0.000 0.889 100 L HN 0.105 nan 8.230 nan 0.000 0.433 101 T N -0.848 113.731 114.554 0.042 0.000 2.918 101 T HA -0.237 4.117 4.350 0.007 0.000 0.271 101 T C 1.930 176.637 174.700 0.011 0.000 1.104 101 T CA 1.026 63.138 62.100 0.021 0.000 1.114 101 T CB -0.288 68.594 68.868 0.024 0.000 0.855 101 T HN 0.276 nan 8.240 nan 0.000 0.518 102 R N 0.359 120.859 120.500 0.001 0.000 2.237 102 R HA 0.042 4.386 4.340 0.007 0.000 0.219 102 R C 0.376 176.726 176.300 0.082 0.000 1.080 102 R CA 0.296 56.392 56.100 -0.007 0.000 0.995 102 R CB -0.077 30.177 30.300 -0.076 0.000 0.875 102 R HN 0.226 nan 8.270 nan 0.000 0.462 103 V N 1.822 121.812 119.914 0.127 0.000 2.408 103 V HA 0.003 4.127 4.120 0.007 0.000 0.267 103 V C 0.527 176.666 176.094 0.075 0.000 1.047 103 V CA -0.155 62.242 62.300 0.162 0.000 0.937 103 V CB 1.310 33.197 31.823 0.106 0.000 0.999 103 V HN 0.108 nan 8.190 nan 0.000 0.472 104 T N 4.502 119.133 114.554 0.128 0.000 2.817 104 T HA 0.458 4.812 4.350 0.007 0.000 0.295 104 T C 1.143 175.796 174.700 -0.078 0.000 0.958 104 T CA 1.073 63.219 62.100 0.075 0.000 1.157 104 T CB 0.092 69.095 68.868 0.226 0.000 0.898 104 T HN 1.295 nan 8.240 nan 0.000 0.536 105 G N 4.739 113.343 108.800 -0.328 0.000 2.612 105 G HA2 -0.154 3.810 3.960 0.007 0.000 0.200 105 G HA3 -0.154 3.810 3.960 0.007 0.000 0.200 105 G C 0.204 174.942 174.900 -0.270 0.000 1.053 105 G CA -0.236 44.479 45.100 -0.642 0.000 0.707 105 G HN 0.795 nan 8.290 nan 0.000 0.497 106 I N 3.570 124.065 120.570 -0.125 0.000 2.372 106 I HA 0.465 4.639 4.170 0.007 0.000 0.298 106 I C 1.378 177.470 176.117 -0.041 0.000 1.137 106 I CA 0.282 61.548 61.300 -0.056 0.000 1.314 106 I CB 0.506 38.497 38.000 -0.014 0.000 1.444 106 I HN 0.287 nan 8.210 nan 0.000 0.541 107 G N 6.782 115.558 108.800 -0.040 0.000 2.547 107 G HA2 0.353 4.317 3.960 0.007 0.000 0.291 107 G HA3 0.353 4.317 3.960 0.007 0.000 0.291 107 G C -1.955 172.943 174.900 -0.002 0.000 1.211 107 G CA -1.062 44.026 45.100 -0.020 0.000 0.950 107 G HN 0.292 nan 8.290 nan 0.000 0.504 108 P HA -0.082 nan 4.420 nan 0.000 0.210 108 P C 2.468 179.775 177.300 0.012 0.000 1.189 108 P CA 2.630 65.737 63.100 0.012 0.000 0.920 108 P CB -0.134 31.574 31.700 0.014 0.000 0.782 109 S N -0.364 115.343 115.700 0.012 0.000 2.423 109 S HA -0.218 4.256 4.470 0.007 0.000 0.238 109 S C 2.046 176.653 174.600 0.011 0.000 1.028 109 S CA 2.202 60.409 58.200 0.012 0.000 1.000 109 S CB -1.323 61.885 63.200 0.013 0.000 0.797 109 S HN 0.189 nan 8.310 nan 0.000 0.487 110 A N 0.714 123.540 122.820 0.009 0.000 1.930 110 A HA 0.511 4.835 4.320 0.007 0.000 0.215 110 A C 2.571 180.161 177.584 0.009 0.000 1.176 110 A CA 1.506 53.547 52.037 0.007 0.000 0.632 110 A CB -0.869 18.131 19.000 -0.001 0.000 0.819 110 A HN 0.973 nan 8.150 nan 0.000 0.445 111 A N 0.185 123.012 122.820 0.012 0.000 1.969 111 A HA -0.126 4.198 4.320 0.007 0.000 0.218 111 A C 2.228 179.825 177.584 0.022 0.000 1.169 111 A CA 1.374 53.423 52.037 0.021 0.000 0.635 111 A CB -0.400 18.616 19.000 0.028 0.000 0.810 111 A HN 0.559 nan 8.150 nan 0.000 0.445 112 R N 0.367 120.878 120.500 0.018 0.000 2.075 112 R HA -0.162 4.182 4.340 0.007 0.000 0.230 112 R C 2.325 178.632 176.300 0.012 0.000 1.140 112 R CA 1.753 57.862 56.100 0.016 0.000 0.928 112 R CB -0.555 29.754 30.300 0.014 0.000 0.834 112 R HN 0.743 nan 8.270 nan 0.000 0.429 113 K N 0.706 121.112 120.400 0.011 0.000 2.173 113 K HA -0.171 4.153 4.320 0.007 0.000 0.207 113 K C 1.824 178.429 176.600 0.008 0.000 1.046 113 K CA 1.530 57.823 56.287 0.009 0.000 0.929 113 K CB -0.295 32.211 32.500 0.009 0.000 0.720 113 K HN 0.003 nan 8.250 nan 0.000 0.453 114 L N 1.550 122.779 121.223 0.009 0.000 2.141 114 L HA -0.106 4.238 4.340 0.007 0.000 0.209 114 L C 2.403 179.276 176.870 0.005 0.000 1.094 114 L CA 1.044 55.888 54.840 0.007 0.000 0.763 114 L CB -0.487 41.578 42.059 0.010 0.000 0.908 114 L HN 0.093 nan 8.230 nan 0.000 0.437 115 V N -0.905 119.014 119.914 0.008 0.000 2.490 115 V HA -0.228 3.896 4.120 0.007 0.000 0.250 115 V C 1.878 177.972 176.094 -0.000 0.000 1.061 115 V CA 1.437 63.740 62.300 0.005 0.000 1.064 115 V CB -0.747 31.081 31.823 0.008 0.000 0.670 115 V HN 0.324 nan 8.190 nan 0.000 0.461 116 D N 0.229 120.630 120.400 0.002 0.000 2.351 116 D HA -0.094 4.550 4.640 0.007 0.000 0.216 116 D C 1.934 178.233 176.300 -0.002 0.000 0.968 116 D CA 0.767 54.767 54.000 0.000 0.000 0.899 116 D CB -0.080 40.721 40.800 0.002 0.000 0.907 116 D HN 0.543 nan 8.370 nan 0.000 0.514 117 E N -0.860 119.338 120.200 -0.003 0.000 2.481 117 E HA 0.207 4.561 4.350 0.007 0.000 0.198 117 E C 1.340 177.934 176.600 -0.010 0.000 1.027 117 E CA 0.364 56.760 56.400 -0.006 0.000 0.900 117 E CB 0.904 30.601 29.700 -0.005 0.000 0.993 117 E HN 0.226 nan 8.360 nan 0.000 0.482 118 G N 1.316 110.110 108.800 -0.011 0.000 2.157 118 G HA2 -0.347 3.617 3.960 0.007 0.000 0.248 118 G HA3 -0.347 3.617 3.960 0.007 0.000 0.248 118 G C 0.632 175.520 174.900 -0.021 0.000 0.979 118 G CA 0.198 45.288 45.100 -0.016 0.000 0.650 118 G HN 0.401 nan 8.290 nan 0.000 0.529 119 I N -0.194 120.367 120.570 -0.016 0.000 2.389 119 I HA 0.768 4.942 4.170 0.007 0.000 0.295 119 I C 1.036 177.145 176.117 -0.014 0.000 1.117 119 I CA 1.002 62.292 61.300 -0.017 0.000 1.317 119 I CB -0.291 37.704 38.000 -0.009 0.000 1.431 119 I HN 0.406 nan 8.210 nan 0.000 0.521 120 K N 2.565 122.946 120.400 -0.033 0.000 2.485 120 K HA 0.156 4.481 4.320 0.007 0.000 0.200 120 K C 1.328 177.875 176.600 -0.088 0.000 1.344 120 K CA 0.930 57.193 56.287 -0.040 0.000 0.948 120 K CB 0.321 32.784 32.500 -0.061 0.000 1.454 120 K HN 0.818 nan 8.250 nan 0.000 0.502 121 T N -0.132 114.333 114.554 -0.149 0.000 2.793 121 T HA 0.130 4.485 4.350 0.007 0.000 0.299 121 T C 1.392 176.002 174.700 -0.150 0.000 1.038 121 T CA -0.555 61.375 62.100 -0.283 0.000 0.948 121 T CB 0.486 69.174 68.868 -0.301 0.000 1.231 121 T HN -0.064 nan 8.240 nan 0.000 0.538 122 L N 0.173 121.285 121.223 -0.185 0.000 1.988 122 L HA 0.224 4.569 4.340 0.007 0.000 0.207 122 L C 3.290 180.108 176.870 -0.087 0.000 1.071 122 L CA 2.111 56.928 54.840 -0.039 0.000 0.744 122 L CB -2.356 39.674 42.059 -0.049 0.000 0.893 122 L HN 0.880 nan 8.230 nan 0.000 0.433 123 E N 0.744 120.883 120.200 -0.103 0.000 2.171 123 E HA -0.280 4.074 4.350 0.007 0.000 0.197 123 E C 1.819 178.377 176.600 -0.071 0.000 0.997 123 E CA 1.802 58.153 56.400 -0.082 0.000 0.810 123 E CB -1.308 28.345 29.700 -0.079 0.000 0.738 123 E HN 0.680 nan 8.360 nan 0.000 0.467 124 D N -0.364 119.992 120.400 -0.074 0.000 2.264 124 D HA 0.010 4.654 4.640 0.007 0.000 0.208 124 D C 1.920 178.194 176.300 -0.043 0.000 0.966 124 D CA 0.448 54.414 54.000 -0.056 0.000 0.864 124 D CB 0.046 40.813 40.800 -0.054 0.000 0.933 124 D HN 0.466 nan 8.370 nan 0.000 0.499 125 L N 0.079 121.275 121.223 -0.046 0.000 2.062 125 L HA 0.009 4.353 4.340 0.007 0.000 0.202 125 L C 2.421 179.261 176.870 -0.050 0.000 1.079 125 L CA 0.623 55.438 54.840 -0.041 0.000 0.755 125 L CB -0.296 41.737 42.059 -0.044 0.000 0.913 125 L HN -0.094 nan 8.230 nan 0.000 0.445 126 R N 0.408 120.870 120.500 -0.063 0.000 2.178 126 R HA -0.203 4.141 4.340 0.007 0.000 0.257 126 R C 1.610 177.879 176.300 -0.053 0.000 1.163 126 R CA 1.272 57.333 56.100 -0.065 0.000 0.981 126 R CB -0.336 29.923 30.300 -0.070 0.000 0.878 126 R HN 0.211 nan 8.270 nan 0.000 0.454 127 K N 0.199 120.572 120.400 -0.046 0.000 2.458 127 K HA 0.102 4.427 4.320 0.007 0.000 0.194 127 K C 0.207 176.788 176.600 -0.032 0.000 1.024 127 K CA 0.322 56.586 56.287 -0.037 0.000 1.108 127 K CB 0.308 32.787 32.500 -0.036 0.000 0.846 127 K HN 0.229 nan 8.250 nan 0.000 0.518 128 N N 0.523 119.204 118.700 -0.032 0.000 2.598 128 N HA 0.044 4.789 4.740 0.007 0.000 0.295 128 N C 0.040 175.537 175.510 -0.022 0.000 1.729 128 N CA 0.030 53.066 53.050 -0.024 0.000 0.877 128 N CB 0.894 39.368 38.487 -0.021 0.000 1.405 128 N HN 0.127 nan 8.380 nan 0.000 0.491 129 E N 0.769 120.953 120.200 -0.027 0.000 2.284 129 E HA -0.201 4.154 4.350 0.007 0.000 0.200 129 E C 1.022 177.616 176.600 -0.010 0.000 1.008 129 E CA 1.266 57.652 56.400 -0.024 0.000 0.829 129 E CB 0.144 29.826 29.700 -0.030 0.000 0.744 129 E HN 0.460 nan 8.360 nan 0.000 0.491 130 D N 0.167 120.563 120.400 -0.007 0.000 2.312 130 D HA -0.126 4.518 4.640 0.007 0.000 0.211 130 D C 1.846 178.149 176.300 0.005 0.000 0.964 130 D CA 1.144 55.145 54.000 0.001 0.000 0.877 130 D CB -0.161 40.639 40.800 0.000 0.000 0.924 130 D HN 0.163 nan 8.370 nan 0.000 0.515 131 K N 0.821 121.222 120.400 0.002 0.000 2.365 131 K HA 0.177 4.501 4.320 0.007 0.000 0.197 131 K C 1.497 178.104 176.600 0.011 0.000 1.042 131 K CA 0.325 56.615 56.287 0.005 0.000 0.987 131 K CB -0.564 31.937 32.500 0.001 0.000 0.779 131 K HN 0.212 nan 8.250 nan 0.000 0.484 132 L N 1.965 123.195 121.223 0.011 0.000 2.357 132 L HA 0.260 4.605 4.340 0.007 0.000 0.273 132 L C 0.705 177.600 176.870 0.041 0.000 1.080 132 L CA -1.108 53.743 54.840 0.019 0.000 0.803 132 L CB 1.526 43.589 42.059 0.005 0.000 1.174 132 L HN 0.560 nan 8.230 nan 0.000 0.443 133 N N -0.522 118.214 118.700 0.060 0.000 2.364 133 N HA -0.034 4.711 4.740 0.007 0.000 0.264 133 N C 0.791 176.382 175.510 0.134 0.000 1.263 133 N CA -0.629 52.483 53.050 0.104 0.000 0.959 133 N CB 0.779 39.338 38.487 0.120 0.000 1.204 133 N HN 0.652 nan 8.380 nan 0.000 0.550 134 H N -1.093 118.022 119.070 0.075 0.000 2.387 134 H HA -0.166 4.394 4.556 0.007 0.000 0.299 134 H C 2.003 177.399 175.328 0.114 0.000 1.090 134 H CA 2.145 58.233 56.048 0.067 0.000 1.332 134 H CB -0.348 29.441 29.762 0.046 0.000 1.386 134 H HN 0.738 nan 8.280 nan 0.000 0.516 135 H N -0.145 118.951 119.070 0.044 0.000 2.253 135 H HA -0.167 4.393 4.556 0.007 0.000 0.296 135 H C 2.308 177.625 175.328 -0.018 0.000 1.067 135 H CA 1.704 57.760 56.048 0.013 0.000 1.245 135 H CB 0.160 29.959 29.762 0.061 0.000 1.364 135 H HN 0.501 nan 8.280 nan 0.000 0.494 136 Q N 0.099 119.983 119.800 0.139 0.000 2.133 136 Q HA -0.245 4.099 4.340 0.007 0.000 0.208 136 Q C 2.503 178.505 176.000 0.002 0.000 0.991 136 Q CA 1.581 57.400 55.803 0.027 0.000 0.867 136 Q CB -0.214 28.526 28.738 0.003 0.000 0.911 136 Q HN 0.439 nan 8.270 nan 0.000 0.417 137 R N 0.364 120.851 120.500 -0.023 0.000 2.075 137 R HA -0.125 4.220 4.340 0.007 0.000 0.232 137 R C 2.212 178.426 176.300 -0.143 0.000 1.126 137 R CA 1.065 57.114 56.100 -0.085 0.000 0.963 137 R CB 0.021 30.265 30.300 -0.093 0.000 0.858 137 R HN 0.224 nan 8.270 nan 0.000 0.435 138 I N -0.002 120.474 120.570 -0.156 0.000 2.202 138 I HA -0.136 4.039 4.170 0.007 0.000 0.242 138 I C 2.455 178.531 176.117 -0.067 0.000 1.091 138 I CA 1.602 62.818 61.300 -0.140 0.000 1.368 138 I CB -1.694 36.229 38.000 -0.128 0.000 1.058 138 I HN 0.345 nan 8.210 nan 0.000 0.410 139 G N 1.516 110.347 108.800 0.051 0.000 2.469 139 G HA2 -0.285 3.679 3.960 0.007 0.000 0.219 139 G HA3 -0.285 3.679 3.960 0.007 0.000 0.219 139 G C 1.776 176.608 174.900 -0.114 0.000 1.150 139 G CA 0.930 46.054 45.100 0.042 0.000 0.763 139 G HN 0.349 nan 8.290 nan 0.000 0.561 140 L N 0.761 121.946 121.223 -0.064 0.000 2.083 140 L HA 0.078 4.422 4.340 0.007 0.000 0.209 140 L C 2.606 179.372 176.870 -0.174 0.000 1.083 140 L CA 2.538 57.336 54.840 -0.070 0.000 0.752 140 L CB -0.509 41.498 42.059 -0.087 0.000 0.899 140 L HN 0.270 nan 8.230 nan 0.000 0.433 141 K N -1.651 118.558 120.400 -0.319 0.000 2.103 141 K HA -0.217 4.108 4.320 0.007 0.000 0.207 141 K C 1.222 177.413 176.600 -0.681 0.000 1.048 141 K CA 1.758 57.714 56.287 -0.552 0.000 0.930 141 K CB -0.181 31.846 32.500 -0.787 0.000 0.716 141 K HN 0.426 nan 8.250 nan 0.000 0.444 142 Y N -0.888 119.138 120.300 -0.457 0.000 2.467 142 Y HA 0.099 4.654 4.550 0.007 0.000 0.250 142 Y C 1.200 176.757 175.900 -0.571 0.000 1.155 142 Y CA -1.000 56.697 58.100 -0.672 0.000 1.249 142 Y CB -0.277 37.397 38.460 -1.310 0.000 1.146 142 Y HN 0.014 nan 8.280 nan 0.000 0.524 143 F N 1.739 121.505 119.950 -0.307 0.000 2.077 143 F HA -0.436 4.096 4.527 0.007 0.000 0.292 143 F C 1.994 177.781 175.800 -0.022 0.000 1.120 143 F CA 2.537 60.453 58.000 -0.140 0.000 1.246 143 F CB -0.271 38.667 39.000 -0.104 0.000 0.941 143 F HN 0.147 nan 8.300 nan 0.000 0.514 144 E N -0.303 120.013 120.200 0.194 0.000 2.021 144 E HA -0.277 4.078 4.350 0.007 0.000 0.200 144 E C 1.977 178.613 176.600 0.059 0.000 1.015 144 E CA 1.708 58.175 56.400 0.112 0.000 0.824 144 E CB -0.476 29.326 29.700 0.169 0.000 0.762 144 E HN 0.462 nan 8.360 nan 0.000 0.454 145 D N -0.029 120.449 120.400 0.130 0.000 2.182 145 D HA -0.141 4.503 4.640 0.007 0.000 0.201 145 D C 1.637 178.100 176.300 0.272 0.000 0.986 145 D CA 0.795 54.908 54.000 0.189 0.000 0.847 145 D CB -0.197 40.764 40.800 0.269 0.000 0.942 145 D HN 0.087 nan 8.370 nan 0.000 0.467 146 F N 1.390 121.316 119.950 -0.040 0.000 2.333 146 F HA -0.048 4.484 4.527 0.007 0.000 0.300 146 F C 2.259 177.962 175.800 -0.162 0.000 1.083 146 F CA 0.457 58.396 58.000 -0.103 0.000 1.395 146 F CB -0.500 38.438 39.000 -0.103 0.000 1.056 146 F HN 0.065 nan 8.300 nan 0.000 0.529 147 E N -0.155 120.035 120.200 -0.016 0.000 2.158 147 E HA -0.076 4.278 4.350 0.007 0.000 0.191 147 E C 0.820 177.388 176.600 -0.053 0.000 0.982 147 E CA 0.343 56.672 56.400 -0.119 0.000 0.823 147 E CB 0.141 29.692 29.700 -0.248 0.000 0.766 147 E HN 0.302 nan 8.360 nan 0.000 0.468 148 K N 1.036 121.430 120.400 -0.009 0.000 2.230 148 K HA 0.220 4.544 4.320 0.007 0.000 0.253 148 K C 0.221 176.816 176.600 -0.008 0.000 1.008 148 K CA 0.097 56.384 56.287 0.000 0.000 0.910 148 K CB 0.702 33.215 32.500 0.022 0.000 0.994 148 K HN -0.093 nan 8.250 nan 0.000 0.495 149 R N 0.563 121.060 120.500 -0.004 0.000 2.758 149 R HA 0.430 4.775 4.340 0.007 0.000 0.265 149 R C -0.337 175.967 176.300 0.006 0.000 1.016 149 R CA -0.824 55.272 56.100 -0.007 0.000 1.040 149 R CB 0.970 31.268 30.300 -0.003 0.000 1.152 149 R HN 0.460 nan 8.270 nan 0.000 0.503 150 I N 2.872 123.445 120.570 0.005 0.000 2.315 150 I HA 0.293 4.467 4.170 0.007 0.000 0.291 150 I C -2.092 174.051 176.117 0.045 0.000 1.006 150 I CA -2.293 59.020 61.300 0.021 0.000 1.265 150 I CB 1.215 39.212 38.000 -0.004 0.000 1.387 150 I HN 0.218 nan 8.210 nan 0.000 0.475 151 P HA 0.133 nan 4.420 nan 0.000 0.275 151 P C 0.329 177.683 177.300 0.091 0.000 1.228 151 P CA -0.590 62.551 63.100 0.068 0.000 0.786 151 P CB 0.720 32.459 31.700 0.066 0.000 0.927 152 R N 2.226 122.796 120.500 0.117 0.000 2.159 152 R HA -0.146 4.199 4.340 0.007 0.000 0.237 152 R C 1.342 177.725 176.300 0.138 0.000 1.131 152 R CA 1.365 57.570 56.100 0.176 0.000 0.982 152 R CB -0.713 29.729 30.300 0.236 0.000 0.868 152 R HN 0.350 nan 8.270 nan 0.000 0.453 153 E N 1.182 121.442 120.200 0.101 0.000 2.097 153 E HA -0.227 4.127 4.350 0.007 0.000 0.196 153 E C 1.796 178.447 176.600 0.085 0.000 1.000 153 E CA 1.904 58.357 56.400 0.089 0.000 0.804 153 E CB -0.036 29.712 29.700 0.081 0.000 0.740 153 E HN 0.635 nan 8.360 nan 0.000 0.454 154 E N -0.044 120.213 120.200 0.095 0.000 2.028 154 E HA -0.114 4.240 4.350 0.007 0.000 0.190 154 E C 2.143 178.750 176.600 0.012 0.000 0.984 154 E CA 0.549 56.993 56.400 0.073 0.000 0.800 154 E CB -0.061 29.721 29.700 0.136 0.000 0.758 154 E HN 0.097 nan 8.360 nan 0.000 0.448 155 M N 0.554 120.158 119.600 0.005 0.000 2.143 155 M HA -0.201 4.284 4.480 0.007 0.000 0.258 155 M C 2.238 178.437 176.300 -0.170 0.000 1.071 155 M CA 1.194 56.423 55.300 -0.118 0.000 1.088 155 M CB -0.604 31.932 32.600 -0.107 0.000 1.360 155 M HN 0.139 nan 8.290 nan 0.000 0.404 156 L N -0.109 121.125 121.223 0.018 0.000 2.023 156 L HA -0.163 4.182 4.340 0.007 0.000 0.205 156 L C 2.449 179.314 176.870 -0.009 0.000 1.073 156 L CA 1.828 56.716 54.840 0.080 0.000 0.745 156 L CB -0.968 41.185 42.059 0.157 0.000 0.900 156 L HN 0.370 nan 8.230 nan 0.000 0.435 157 Q N -1.347 118.443 119.800 -0.016 0.000 2.248 157 Q HA -0.250 4.094 4.340 0.007 0.000 0.208 157 Q C 2.100 178.042 176.000 -0.096 0.000 0.984 157 Q CA 1.674 57.446 55.803 -0.052 0.000 0.875 157 Q CB 0.008 28.714 28.738 -0.053 0.000 0.910 157 Q HN 0.497 nan 8.270 nan 0.000 0.433 158 M N -0.487 119.066 119.600 -0.079 0.000 2.073 158 M HA -0.204 4.280 4.480 0.007 0.000 0.259 158 M C 2.338 178.514 176.300 -0.208 0.000 1.079 158 M CA 1.734 57.001 55.300 -0.055 0.000 1.131 158 M CB -0.402 32.238 32.600 0.067 0.000 1.316 158 M HN 0.190 nan 8.290 nan 0.000 0.415 159 Q N 0.655 120.348 119.800 -0.178 0.000 2.242 159 Q HA -0.274 4.070 4.340 0.007 0.000 0.211 159 Q C 1.112 177.034 176.000 -0.130 0.000 0.992 159 Q CA 2.066 57.775 55.803 -0.157 0.000 0.889 159 Q CB -0.137 28.544 28.738 -0.096 0.000 0.913 159 Q HN 0.441 nan 8.270 nan 0.000 0.422 160 D N 0.503 120.832 120.400 -0.118 0.000 2.078 160 D HA -0.153 4.491 4.640 0.007 0.000 0.193 160 D C 1.956 178.151 176.300 -0.175 0.000 0.990 160 D CA 1.538 55.476 54.000 -0.103 0.000 0.827 160 D CB -0.385 40.370 40.800 -0.075 0.000 0.975 160 D HN 0.356 nan 8.370 nan 0.000 0.451 161 I N 0.641 121.040 120.570 -0.285 0.000 2.053 161 I HA -0.326 3.849 4.170 0.007 0.000 0.236 161 I C 2.515 178.380 176.117 -0.420 0.000 1.038 161 I CA 1.046 62.096 61.300 -0.418 0.000 1.304 161 I CB -0.640 36.953 38.000 -0.678 0.000 1.023 161 I HN -0.083 nan 8.210 nan 0.000 0.395 162 V N 1.191 120.802 119.914 -0.504 0.000 2.250 162 V HA -0.325 3.799 4.120 0.007 0.000 0.250 162 V C 2.435 178.429 176.094 -0.167 0.000 1.060 162 V CA 2.026 64.145 62.300 -0.302 0.000 1.030 162 V CB -0.720 30.985 31.823 -0.196 0.000 0.643 162 V HN 0.381 nan 8.190 nan 0.000 0.445 163 L N 0.100 121.249 121.223 -0.124 0.000 2.012 163 L HA -0.247 4.097 4.340 0.007 0.000 0.210 163 L C 2.496 179.338 176.870 -0.047 0.000 1.073 163 L CA 2.476 57.282 54.840 -0.056 0.000 0.748 163 L CB -0.928 41.119 42.059 -0.020 0.000 0.891 163 L HN 0.588 nan 8.230 nan 0.000 0.431 164 N N -0.289 118.367 118.700 -0.072 0.000 2.080 164 N HA -0.199 4.545 4.740 0.007 0.000 0.189 164 N C 1.702 177.184 175.510 -0.046 0.000 1.036 164 N CA 1.056 54.074 53.050 -0.053 0.000 0.846 164 N CB 0.193 38.641 38.487 -0.066 0.000 1.015 164 N HN 0.260 nan 8.380 nan 0.000 0.423 165 E N 0.872 121.025 120.200 -0.079 0.000 2.058 165 E HA -0.157 4.197 4.350 0.007 0.000 0.194 165 E C 2.285 178.873 176.600 -0.020 0.000 0.997 165 E CA 1.327 57.694 56.400 -0.055 0.000 0.801 165 E CB -0.763 28.888 29.700 -0.081 0.000 0.746 165 E HN 0.539 nan 8.360 nan 0.000 0.450 166 V N -0.029 119.858 119.914 -0.045 0.000 2.490 166 V HA -0.188 3.936 4.120 0.007 0.000 0.250 166 V C 2.290 178.474 176.094 0.150 0.000 1.061 166 V CA 2.079 64.372 62.300 -0.011 0.000 1.064 166 V CB -0.561 31.153 31.823 -0.181 0.000 0.670 166 V HN 0.068 nan 8.190 nan 0.000 0.461 167 K N 0.547 120.997 120.400 0.083 0.000 2.147 167 K HA -0.104 4.220 4.320 0.007 0.000 0.205 167 K C 2.043 178.693 176.600 0.083 0.000 1.049 167 K CA 1.527 57.870 56.287 0.092 0.000 0.936 167 K CB -0.082 32.447 32.500 0.047 0.000 0.722 167 K HN 0.574 nan 8.250 nan 0.000 0.446 168 K N 0.131 120.569 120.400 0.064 0.000 2.444 168 K HA 0.059 4.383 4.320 0.007 0.000 0.193 168 K C 1.540 178.179 176.600 0.065 0.000 1.024 168 K CA 0.183 56.498 56.287 0.048 0.000 1.077 168 K CB 0.380 32.894 32.500 0.023 0.000 0.833 168 K HN 0.164 nan 8.250 nan 0.000 0.517 169 L N 0.051 121.345 121.223 0.119 0.000 2.316 169 L HA 0.108 4.452 4.340 0.007 0.000 0.207 169 L C 0.041 176.968 176.870 0.095 0.000 1.070 169 L CA 0.348 55.268 54.840 0.133 0.000 0.820 169 L CB 0.331 42.536 42.059 0.245 0.000 0.992 169 L HN 0.075 nan 8.230 nan 0.000 0.466 170 D N -1.331 119.146 120.400 0.127 0.000 2.301 170 D HA 0.086 4.730 4.640 0.007 0.000 0.187 170 D C -2.315 174.018 176.300 0.054 0.000 1.264 170 D CA -0.923 53.076 54.000 -0.002 0.000 0.849 170 D CB 1.394 42.048 40.800 -0.242 0.000 1.828 170 D HN -0.272 nan 8.370 nan 0.000 0.526 171 P HA -0.047 nan 4.420 nan 0.000 0.231 171 P C 0.742 178.039 177.300 -0.005 0.000 1.158 171 P CA 0.580 63.702 63.100 0.037 0.000 0.763 171 P CB 0.424 32.132 31.700 0.014 0.000 0.805 172 E N -1.615 118.532 120.200 -0.089 0.000 2.494 172 E HA -0.024 4.330 4.350 0.007 0.000 0.193 172 E C -0.275 176.201 176.600 -0.206 0.000 1.074 172 E CA -0.071 56.191 56.400 -0.230 0.000 0.867 172 E CB -0.504 28.912 29.700 -0.473 0.000 0.924 172 E HN 0.139 nan 8.360 nan 0.000 0.502 173 Y N 0.191 120.483 120.300 -0.013 0.000 2.365 173 Y HA 0.284 4.837 4.550 0.005 0.000 0.340 173 Y C 0.109 175.985 175.900 -0.039 0.000 1.016 173 Y CA -1.100 57.014 58.100 0.024 0.000 1.196 173 Y CB 0.409 38.909 38.460 0.068 0.000 1.167 173 Y HN -0.083 nan 8.280 nan 0.000 0.509 174 I N 3.940 124.552 120.570 0.069 0.000 2.315 174 I HA 0.493 4.668 4.170 0.007 0.000 0.291 174 I C -0.184 175.941 176.117 0.013 0.000 1.006 174 I CA -0.368 60.914 61.300 -0.030 0.000 1.265 174 I CB 0.849 38.679 38.000 -0.282 0.000 1.387 174 I HN 0.652 nan 8.210 nan 0.000 0.475 175 A N 4.512 127.394 122.820 0.103 0.000 2.375 175 A HA 0.652 4.976 4.320 0.007 0.000 0.291 175 A C -0.388 177.304 177.584 0.180 0.000 1.160 175 A CA -0.484 51.631 52.037 0.131 0.000 0.747 175 A CB 0.722 19.742 19.000 0.033 0.000 1.170 175 A HN 0.590 nan 8.150 nan 0.000 0.458 176 T N 2.151 116.856 114.554 0.252 0.000 2.753 176 T HA 0.360 4.714 4.350 0.007 0.000 0.297 176 T C 0.033 174.807 174.700 0.124 0.000 0.981 176 T CA -0.272 61.937 62.100 0.180 0.000 0.956 176 T CB 1.087 70.038 68.868 0.138 0.000 0.936 176 T HN 0.946 nan 8.240 nan 0.000 0.463 177 V N 4.939 124.933 119.914 0.133 0.000 2.439 177 V HA 0.199 4.323 4.120 0.007 0.000 0.271 177 V C 0.531 176.757 176.094 0.221 0.000 1.040 177 V CA -0.213 62.153 62.300 0.110 0.000 1.002 177 V CB -1.248 30.581 31.823 0.009 0.000 1.000 177 V HN 1.100 nan 8.190 nan 0.000 0.477 178 C N 5.308 124.703 119.300 0.159 0.000 1.506 178 C HA 0.916 5.380 4.460 0.007 0.000 0.237 178 C C 1.368 176.493 174.990 0.224 0.000 3.028 178 C CA 0.170 59.298 59.018 0.183 0.000 1.867 178 C CB -0.509 27.312 27.740 0.134 0.000 2.380 178 C HN 1.705 nan 8.230 nan 0.000 0.273 179 G N 0.361 109.260 108.800 0.165 0.000 2.855 179 G HA2 -0.158 3.806 3.960 0.007 0.000 0.352 179 G HA3 -0.158 3.806 3.960 0.007 0.000 0.352 179 G C 0.746 175.722 174.900 0.126 0.000 1.415 179 G CA 0.586 45.767 45.100 0.135 0.000 0.871 179 G HN 1.625 nan 8.290 nan 0.000 0.543 180 S N -0.762 114.990 115.700 0.087 0.000 2.400 180 S HA -0.309 4.165 4.470 0.007 0.000 0.234 180 S C 2.107 176.737 174.600 0.051 0.000 1.049 180 S CA 2.573 60.803 58.200 0.051 0.000 1.039 180 S CB -0.499 62.731 63.200 0.050 0.000 0.856 180 S HN 1.818 nan 8.310 nan 0.000 0.465 181 F N 3.147 123.093 119.950 -0.006 0.000 2.063 181 F HA -0.177 4.354 4.527 0.006 0.000 0.298 181 F C 2.649 178.448 175.800 -0.003 0.000 1.109 181 F CA 2.029 60.028 58.000 -0.003 0.000 1.212 181 F CB -0.585 38.417 39.000 0.004 0.000 0.973 181 F HN 0.103 nan 8.300 nan 0.000 0.480 182 R N 0.580 120.896 120.500 -0.306 0.000 2.103 182 R HA -0.165 4.179 4.340 0.007 0.000 0.242 182 R C 1.913 178.029 176.300 -0.307 0.000 1.142 182 R CA 1.777 57.683 56.100 -0.323 0.000 0.960 182 R CB -0.314 29.979 30.300 -0.011 0.000 0.858 182 R HN 0.341 nan 8.270 nan 0.000 0.439 183 R N -0.392 119.988 120.500 -0.200 0.000 2.386 183 R HA 0.037 4.381 4.340 0.007 0.000 0.216 183 R C 1.040 177.233 176.300 -0.178 0.000 1.119 183 R CA 0.518 56.518 56.100 -0.167 0.000 1.158 183 R CB 0.018 30.247 30.300 -0.117 0.000 1.057 183 R HN 0.552 nan 8.270 nan 0.000 0.489 184 G N 0.766 109.412 108.800 -0.256 0.000 2.220 184 G HA2 -0.408 3.557 3.960 0.007 0.000 0.269 184 G HA3 -0.408 3.557 3.960 0.007 0.000 0.269 184 G C 0.496 175.317 174.900 -0.132 0.000 0.977 184 G CA 0.153 45.129 45.100 -0.207 0.000 0.634 184 G HN 0.635 nan 8.290 nan 0.000 0.539 185 A N 0.060 122.825 122.820 -0.092 0.000 2.616 185 A HA 0.339 4.664 4.320 0.007 0.000 0.234 185 A C 1.306 178.896 177.584 0.010 0.000 1.024 185 A CA 1.812 53.836 52.037 -0.022 0.000 0.758 185 A CB 0.136 19.146 19.000 0.018 0.000 0.939 185 A HN 0.751 nan 8.150 nan 0.000 0.510 186 E N 0.805 121.013 120.200 0.013 0.000 2.204 186 E HA -0.025 4.329 4.350 0.007 0.000 0.194 186 E C 0.724 177.357 176.600 0.055 0.000 0.989 186 E CA 1.459 57.875 56.400 0.027 0.000 0.824 186 E CB 0.004 29.712 29.700 0.013 0.000 0.756 186 E HN 0.910 nan 8.360 nan 0.000 0.477 187 S N -1.958 113.777 115.700 0.059 0.000 2.550 187 S HA 0.727 5.201 4.470 0.007 0.000 0.270 187 S C -0.762 173.878 174.600 0.067 0.000 1.145 187 S CA -0.813 57.424 58.200 0.062 0.000 0.852 187 S CB 1.883 65.105 63.200 0.036 0.000 1.119 187 S HN -0.087 nan 8.310 nan 0.000 0.465 188 S N 0.568 116.305 115.700 0.061 0.000 2.569 188 S HA 0.701 5.175 4.470 0.007 0.000 0.280 188 S C 1.051 175.650 174.600 -0.002 0.000 1.111 188 S CA -0.405 57.822 58.200 0.046 0.000 0.887 188 S CB 1.569 64.816 63.200 0.079 0.000 1.095 188 S HN 1.096 nan 8.310 nan 0.000 0.476 189 G N 0.902 109.691 108.800 -0.018 0.000 2.395 189 G HA2 0.179 4.143 3.960 0.007 0.000 0.214 189 G HA3 0.179 4.143 3.960 0.007 0.000 0.214 189 G C -0.171 174.669 174.900 -0.099 0.000 1.177 189 G CA 0.922 45.989 45.100 -0.055 0.000 0.794 189 G HN 0.773 nan 8.290 nan 0.000 0.532 190 D N -2.377 117.969 120.400 -0.090 0.000 2.615 190 D HA 0.481 5.125 4.640 0.007 0.000 0.267 190 D C -0.504 175.739 176.300 -0.095 0.000 1.236 190 D CA -0.828 53.095 54.000 -0.127 0.000 0.839 190 D CB 1.075 41.785 40.800 -0.149 0.000 1.380 190 D HN 0.121 nan 8.370 nan 0.000 0.433 191 M N 0.711 120.244 119.600 -0.112 0.000 2.444 191 M HA 0.523 5.008 4.480 0.007 0.000 0.319 191 M C -1.750 174.514 176.300 -0.061 0.000 1.183 191 M CA -0.243 54.997 55.300 -0.100 0.000 1.032 191 M CB 1.330 33.875 32.600 -0.092 0.000 1.569 191 M HN 0.517 nan 8.290 nan 0.000 0.468 192 D N 3.073 123.448 120.400 -0.041 0.000 2.333 192 D HA 0.269 4.913 4.640 0.007 0.000 0.225 192 D C -1.550 174.736 176.300 -0.025 0.000 1.345 192 D CA -0.481 53.502 54.000 -0.029 0.000 0.971 192 D CB 0.205 40.985 40.800 -0.034 0.000 1.451 192 D HN 0.379 nan 8.370 nan 0.000 0.561 193 V N 1.588 121.494 119.914 -0.014 0.000 2.498 193 V HA 0.396 4.520 4.120 0.007 0.000 0.279 193 V C 0.051 176.137 176.094 -0.013 0.000 1.048 193 V CA -0.560 61.742 62.300 0.002 0.000 0.967 193 V CB 1.042 32.876 31.823 0.019 0.000 0.988 193 V HN 0.421 nan 8.190 nan 0.000 0.473 194 L N 6.022 127.252 121.223 0.012 0.000 2.307 194 L HA 0.705 5.049 4.340 0.007 0.000 0.284 194 L C -0.435 176.582 176.870 0.245 0.000 1.023 194 L CA 0.098 54.962 54.840 0.039 0.000 0.810 194 L CB 1.467 43.451 42.059 -0.126 0.000 1.231 194 L HN 0.648 nan 8.230 nan 0.000 0.423 195 L N 1.695 123.063 121.223 0.241 0.000 2.434 195 L HA 0.901 5.245 4.340 0.007 0.000 0.260 195 L C -0.751 176.201 176.870 0.135 0.000 0.983 195 L CA 0.141 55.076 54.840 0.158 0.000 0.820 195 L CB 2.498 44.556 42.059 -0.002 0.000 1.361 195 L HN 0.598 nan 8.230 nan 0.000 0.410 196 T N 0.901 115.430 114.554 -0.040 0.000 2.787 196 T HA 0.525 4.880 4.350 0.007 0.000 0.297 196 T C -2.134 172.669 174.700 0.172 0.000 1.221 196 T CA -0.366 61.716 62.100 -0.030 0.000 1.006 196 T CB 1.246 69.826 68.868 -0.480 0.000 1.328 196 T HN 0.843 nan 8.240 nan 0.000 0.509 197 H N 1.193 120.307 119.070 0.073 0.000 3.129 197 H HA 0.301 4.860 4.556 0.005 0.000 0.342 197 H C -2.489 172.852 175.328 0.022 0.000 1.092 197 H CA -1.378 54.701 56.048 0.052 0.000 1.310 197 H CB 2.575 32.372 29.762 0.057 0.000 1.932 197 H HN 0.327 nan 8.280 nan 0.000 0.507 198 P HA -0.113 nan 4.420 nan 0.000 0.221 198 P C 0.885 178.250 177.300 0.108 0.000 1.145 198 P CA 0.927 63.982 63.100 -0.075 0.000 0.795 198 P CB 0.450 32.041 31.700 -0.181 0.000 0.775 199 N N -1.054 117.909 118.700 0.438 0.000 2.309 199 N HA -0.080 4.665 4.740 0.007 0.000 0.182 199 N C 0.143 175.825 175.510 0.287 0.000 1.018 199 N CA 0.567 53.820 53.050 0.338 0.000 0.876 199 N CB -0.521 38.119 38.487 0.256 0.000 0.972 199 N HN 0.170 nan 8.380 nan 0.000 0.434 200 F N 1.603 121.618 119.950 0.109 0.000 2.388 200 F HA 0.415 4.938 4.527 -0.006 0.000 0.358 200 F C 0.145 175.968 175.800 0.038 0.000 1.122 200 F CA -0.997 57.033 58.000 0.050 0.000 1.056 200 F CB 0.520 39.548 39.000 0.047 0.000 1.155 200 F HN -0.169 nan 8.300 nan 0.000 0.461 201 T N 0.392 114.800 114.554 -0.243 0.000 2.864 201 T HA 0.328 4.682 4.350 0.007 0.000 0.289 201 T C 0.480 174.987 174.700 -0.321 0.000 1.082 201 T CA -0.259 61.649 62.100 -0.319 0.000 1.009 201 T CB 1.149 69.953 68.868 -0.107 0.000 1.234 201 T HN 0.464 nan 8.240 nan 0.000 0.526 202 S N -1.167 114.389 115.700 -0.239 0.000 2.805 202 S HA 0.043 4.517 4.470 0.007 0.000 0.230 202 S C 0.941 175.501 174.600 -0.066 0.000 0.968 202 S CA 0.454 58.557 58.200 -0.162 0.000 0.976 202 S CB -0.630 62.485 63.200 -0.142 0.000 0.787 202 S HN 0.797 nan 8.310 nan 0.000 0.533 203 E N 0.901 121.081 120.200 -0.033 0.000 2.330 203 E HA 0.025 4.379 4.350 0.007 0.000 0.200 203 E C 1.868 178.498 176.600 0.050 0.000 0.922 203 E CA 0.692 57.097 56.400 0.007 0.000 0.935 203 E CB 0.361 30.063 29.700 0.003 0.000 0.917 203 E HN 0.667 nan 8.360 nan 0.000 0.491 204 S N -0.654 115.110 115.700 0.107 0.000 2.339 204 S HA 0.028 4.503 4.470 0.007 0.000 0.213 204 S C 1.412 176.127 174.600 0.192 0.000 1.033 204 S CA 0.507 58.800 58.200 0.154 0.000 0.950 204 S CB 0.067 63.383 63.200 0.194 0.000 0.893 204 S HN 0.114 nan 8.310 nan 0.000 0.492 205 S N 0.879 116.828 115.700 0.415 0.000 2.723 205 S HA -0.167 4.307 4.470 0.007 0.000 0.261 205 S C 0.547 175.205 174.600 0.098 0.000 1.294 205 S CA 1.701 60.135 58.200 0.389 0.000 1.467 205 S CB -1.251 62.066 63.200 0.194 0.000 1.849 205 S HN 0.855 nan 8.310 nan 0.000 0.672 206 K N 1.456 121.865 120.400 0.015 0.000 3.016 206 K HA 0.326 4.650 4.320 0.007 0.000 0.226 206 K C -0.367 176.116 176.600 -0.194 0.000 1.245 206 K CA -0.326 55.911 56.287 -0.083 0.000 1.174 206 K CB 0.111 32.589 32.500 -0.037 0.000 1.572 206 K HN 0.492 nan 8.250 nan 0.000 0.462 207 Q N 1.088 120.649 119.800 -0.397 0.000 2.506 207 Q HA 0.161 4.505 4.340 0.007 0.000 0.380 207 Q C -2.078 173.647 176.000 -0.457 0.000 0.867 207 Q CA -1.634 53.925 55.803 -0.407 0.000 1.093 207 Q CB 1.201 29.677 28.738 -0.436 0.000 1.388 207 Q HN 0.165 nan 8.270 nan 0.000 0.400 208 P HA -0.230 nan 4.420 nan 0.000 0.218 208 P C 0.975 177.898 177.300 -0.628 0.000 1.146 208 P CA 1.180 63.931 63.100 -0.582 0.000 0.820 208 P CB 0.274 31.639 31.700 -0.557 0.000 0.778 209 K N -0.352 119.836 120.400 -0.354 0.000 2.152 209 K HA -0.081 4.244 4.320 0.007 0.000 0.206 209 K C 2.233 178.740 176.600 -0.155 0.000 1.048 209 K CA 0.806 56.975 56.287 -0.197 0.000 0.933 209 K CB -1.029 31.396 32.500 -0.125 0.000 0.721 209 K HN 0.303 nan 8.250 nan 0.000 0.447 210 L N 0.458 121.558 121.223 -0.205 0.000 2.013 210 L HA -0.245 4.099 4.340 0.007 0.000 0.212 210 L C 2.420 179.272 176.870 -0.029 0.000 1.073 210 L CA 0.963 55.751 54.840 -0.086 0.000 0.753 210 L CB -0.401 41.560 42.059 -0.163 0.000 0.890 210 L HN 0.137 nan 8.230 nan 0.000 0.432 211 L N -1.023 120.101 121.223 -0.165 0.000 2.049 211 L HA -0.153 4.191 4.340 0.007 0.000 0.203 211 L C 2.366 179.202 176.870 -0.057 0.000 1.074 211 L CA 1.706 56.474 54.840 -0.121 0.000 0.749 211 L CB -0.970 41.009 42.059 -0.134 0.000 0.907 211 L HN 0.239 nan 8.230 nan 0.000 0.439 212 H N -0.444 118.549 119.070 -0.128 0.000 2.325 212 H HA -0.264 4.298 4.556 0.010 0.000 0.293 212 H C 2.326 177.573 175.328 -0.135 0.000 1.106 212 H CA 1.599 57.557 56.048 -0.149 0.000 1.247 212 H CB -0.190 29.499 29.762 -0.122 0.000 1.359 212 H HN 0.321 nan 8.280 nan 0.000 0.488 213 R N 1.177 121.701 120.500 0.040 0.000 2.117 213 R HA -0.170 4.174 4.340 0.007 0.000 0.243 213 R C 2.491 178.782 176.300 -0.017 0.000 1.143 213 R CA 1.789 57.901 56.100 0.020 0.000 0.968 213 R CB -0.317 30.014 30.300 0.053 0.000 0.863 213 R HN 0.374 nan 8.270 nan 0.000 0.444 214 V N -1.198 118.677 119.914 -0.065 0.000 2.407 214 V HA -0.085 4.040 4.120 0.007 0.000 0.245 214 V C 2.043 178.064 176.094 -0.122 0.000 1.041 214 V CA 1.487 63.719 62.300 -0.113 0.000 1.040 214 V CB -0.129 31.558 31.823 -0.226 0.000 0.671 214 V HN 0.138 nan 8.190 nan 0.000 0.455 215 V N 1.093 120.893 119.914 -0.190 0.000 2.252 215 V HA -0.318 3.806 4.120 0.007 0.000 0.249 215 V C 2.747 178.701 176.094 -0.234 0.000 1.056 215 V CA 2.873 64.953 62.300 -0.367 0.000 1.022 215 V CB -1.009 30.433 31.823 -0.635 0.000 0.641 215 V HN 0.657 nan 8.190 nan 0.000 0.445 216 E N -0.546 119.557 120.200 -0.162 0.000 2.077 216 E HA -0.291 4.063 4.350 0.007 0.000 0.193 216 E C 2.272 178.843 176.600 -0.049 0.000 0.989 216 E CA 1.374 57.717 56.400 -0.096 0.000 0.800 216 E CB -0.215 29.445 29.700 -0.066 0.000 0.746 216 E HN 0.501 nan 8.360 nan 0.000 0.452 217 Q N 0.794 120.569 119.800 -0.041 0.000 2.030 217 Q HA -0.178 4.167 4.340 0.007 0.000 0.204 217 Q C 2.022 178.022 176.000 0.001 0.000 0.986 217 Q CA 1.331 57.124 55.803 -0.017 0.000 0.843 217 Q CB -0.422 28.306 28.738 -0.016 0.000 0.904 217 Q HN 0.179 nan 8.270 nan 0.000 0.420 218 L N 0.801 122.029 121.223 0.008 0.000 2.081 218 L HA -0.220 4.124 4.340 0.007 0.000 0.212 218 L C 2.286 179.228 176.870 0.120 0.000 1.080 218 L CA 1.936 56.831 54.840 0.091 0.000 0.754 218 L CB -1.143 40.994 42.059 0.131 0.000 0.893 218 L HN 0.435 nan 8.230 nan 0.000 0.433 219 Q N -0.866 118.965 119.800 0.053 0.000 2.172 219 Q HA -0.145 4.199 4.340 0.007 0.000 0.200 219 Q C 2.291 178.319 176.000 0.046 0.000 0.964 219 Q CA 1.586 57.419 55.803 0.051 0.000 0.855 219 Q CB -0.257 28.489 28.738 0.014 0.000 0.918 219 Q HN 0.620 nan 8.270 nan 0.000 0.444 220 K N 0.860 121.279 120.400 0.031 0.000 2.288 220 K HA -0.005 4.319 4.320 0.007 0.000 0.201 220 K C 1.945 178.568 176.600 0.038 0.000 1.048 220 K CA 1.250 57.554 56.287 0.027 0.000 0.956 220 K CB -0.729 31.779 32.500 0.014 0.000 0.746 220 K HN 0.268 nan 8.250 nan 0.000 0.461 221 V N -2.929 117.017 119.914 0.053 0.000 3.129 221 V HA 0.203 4.327 4.120 0.007 0.000 0.259 221 V C 0.729 176.874 176.094 0.085 0.000 1.116 221 V CA 0.481 62.816 62.300 0.059 0.000 1.127 221 V CB -0.866 30.985 31.823 0.048 0.000 0.742 221 V HN 0.605 nan 8.190 nan 0.000 0.474 222 R N -1.990 118.570 120.500 0.100 0.000 3.390 222 R HA -0.186 4.158 4.340 0.007 0.000 0.280 222 R C 0.299 176.678 176.300 0.131 0.000 1.126 222 R CA 0.774 56.932 56.100 0.097 0.000 0.757 222 R CB -2.484 27.858 30.300 0.071 0.000 1.296 222 R HN 0.598 nan 8.270 nan 0.000 0.431 223 F N 0.718 120.668 119.950 0.001 0.000 2.304 223 F HA 0.363 4.893 4.527 0.006 0.000 0.267 223 F C 1.185 176.995 175.800 0.017 0.000 1.062 223 F CA 0.364 58.355 58.000 -0.016 0.000 1.112 223 F CB 0.228 39.211 39.000 -0.029 0.000 1.118 223 F HN 0.005 nan 8.300 nan 0.000 0.575 224 I N 1.767 122.360 120.570 0.037 0.000 2.710 224 I HA -0.016 4.159 4.170 0.007 0.000 0.286 224 I C 1.046 177.179 176.117 0.026 0.000 1.181 224 I CA 1.018 62.302 61.300 -0.027 0.000 1.430 224 I CB 0.896 38.998 38.000 0.171 0.000 1.367 224 I HN 0.503 nan 8.210 nan 0.000 0.577 225 T N -0.468 114.109 114.554 0.039 0.000 3.004 225 T HA 0.321 4.675 4.350 0.007 0.000 0.266 225 T C -0.068 174.722 174.700 0.150 0.000 0.986 225 T CA -0.298 61.869 62.100 0.111 0.000 0.902 225 T CB 0.232 69.205 68.868 0.175 0.000 1.118 225 T HN 0.573 nan 8.240 nan 0.000 0.522 226 D N -0.053 120.441 120.400 0.156 0.000 2.677 226 D HA 0.611 5.255 4.640 0.007 0.000 0.298 226 D C -1.344 175.083 176.300 0.212 0.000 1.250 226 D CA -0.448 53.666 54.000 0.190 0.000 0.888 226 D CB 1.712 42.645 40.800 0.222 0.000 1.397 226 D HN 0.009 nan 8.370 nan 0.000 0.461 227 T N 0.705 115.404 114.554 0.243 0.000 2.921 227 T HA 0.350 4.704 4.350 0.007 0.000 0.297 227 T C 0.031 174.819 174.700 0.147 0.000 1.013 227 T CA -0.406 61.825 62.100 0.219 0.000 0.990 227 T CB 1.669 70.757 68.868 0.366 0.000 1.023 227 T HN 0.125 nan 8.240 nan 0.000 0.447 228 L N 1.976 123.138 121.223 -0.102 0.000 2.296 228 L HA 0.415 4.759 4.340 0.007 0.000 0.193 228 L C 1.120 177.890 176.870 -0.166 0.000 1.123 228 L CA 0.853 55.579 54.840 -0.190 0.000 0.805 228 L CB -0.102 41.696 42.059 -0.435 0.000 1.004 228 L HN 0.793 nan 8.230 nan 0.000 0.478 229 S N -0.592 114.952 115.700 -0.261 0.000 2.609 229 S HA 0.273 4.747 4.470 0.007 0.000 0.250 229 S C -0.579 174.026 174.600 0.008 0.000 1.112 229 S CA -0.833 57.305 58.200 -0.103 0.000 1.102 229 S CB 0.726 63.857 63.200 -0.116 0.000 1.124 229 S HN 0.182 nan 8.310 nan 0.000 0.460 230 K N 3.328 123.830 120.400 0.169 0.000 2.262 230 K HA 0.502 4.826 4.320 0.007 0.000 0.288 230 K C 0.630 177.349 176.600 0.199 0.000 1.090 230 K CA -0.204 56.282 56.287 0.333 0.000 0.918 230 K CB -0.184 32.467 32.500 0.253 0.000 1.139 230 K HN 0.762 nan 8.250 nan 0.000 0.462 231 G N 2.615 111.553 108.800 0.231 0.000 2.583 231 G HA2 0.062 4.026 3.960 0.007 0.000 0.280 231 G HA3 0.062 4.026 3.960 0.007 0.000 0.280 231 G C 0.336 175.385 174.900 0.248 0.000 1.376 231 G CA -0.424 44.789 45.100 0.189 0.000 1.043 231 G HN 0.777 nan 8.290 nan 0.000 0.538 232 E N -1.924 118.348 120.200 0.121 0.000 2.112 232 E HA -0.078 4.276 4.350 0.007 0.000 0.190 232 E C 1.772 178.337 176.600 -0.059 0.000 0.979 232 E CA 1.573 57.969 56.400 -0.006 0.000 0.814 232 E CB -0.238 29.432 29.700 -0.050 0.000 0.762 232 E HN 0.427 nan 8.360 nan 0.000 0.460 233 T N -1.776 112.798 114.554 0.034 0.000 3.054 233 T HA 0.223 4.577 4.350 0.007 0.000 0.255 233 T C 0.216 174.981 174.700 0.109 0.000 1.035 233 T CA -0.448 61.691 62.100 0.065 0.000 0.941 233 T CB 0.199 69.135 68.868 0.113 0.000 1.026 233 T HN 0.068 nan 8.240 nan 0.000 0.533 234 K N 0.119 120.603 120.400 0.140 0.000 2.557 234 K HA 0.517 4.842 4.320 0.007 0.000 0.261 234 K C -2.405 174.343 176.600 0.246 0.000 0.932 234 K CA -0.987 55.396 56.287 0.160 0.000 0.829 234 K CB 1.931 34.502 32.500 0.119 0.000 1.358 234 K HN 0.053 nan 8.250 nan 0.000 0.430 235 F N 5.460 125.433 119.950 0.039 0.000 2.507 235 F HA 0.490 5.020 4.527 0.006 0.000 0.328 235 F C -1.197 174.605 175.800 0.002 0.000 1.136 235 F CA -0.766 57.250 58.000 0.028 0.000 0.930 235 F CB 1.360 40.383 39.000 0.038 0.000 1.166 235 F HN 0.399 nan 8.300 nan 0.000 0.436 236 M N 6.329 125.546 119.600 -0.639 0.000 2.113 236 M HA 0.630 5.115 4.480 0.007 0.000 0.352 236 M C 0.221 175.899 176.300 -1.038 0.000 1.170 236 M CA -0.332 54.580 55.300 -0.647 0.000 1.053 236 M CB 0.996 33.386 32.600 -0.350 0.000 1.601 236 M HN 0.820 nan 8.290 nan 0.000 0.459 237 G N 1.993 110.261 108.800 -0.888 0.000 2.782 237 G HA2 0.746 4.711 3.960 0.007 0.000 0.304 237 G HA3 0.746 4.711 3.960 0.007 0.000 0.304 237 G C -1.768 172.974 174.900 -0.264 0.000 1.315 237 G CA -0.483 44.226 45.100 -0.652 0.000 0.791 237 G HN 0.487 nan 8.290 nan 0.000 0.519 238 V N -0.528 119.321 119.914 -0.108 0.000 2.962 238 V HA 0.693 4.818 4.120 0.007 0.000 0.313 238 V C 0.123 176.137 176.094 -0.134 0.000 1.099 238 V CA -0.352 61.894 62.300 -0.090 0.000 0.971 238 V CB 1.315 33.124 31.823 -0.023 0.000 1.028 238 V HN 1.431 nan 8.190 nan 0.000 0.430 239 C N 2.056 121.198 119.300 -0.264 0.000 3.336 239 C HA 0.966 5.430 4.460 0.007 0.000 0.352 239 C C -0.970 173.708 174.990 -0.521 0.000 1.567 239 C CA -0.621 58.075 59.018 -0.536 0.000 1.328 239 C CB 1.737 28.760 27.740 -1.196 0.000 1.922 239 C HN 1.034 nan 8.230 nan 0.000 0.439 240 Q N 0.304 119.714 119.800 -0.651 0.000 2.599 240 Q HA 0.442 4.787 4.340 0.007 0.000 0.248 240 Q C -2.031 173.793 176.000 -0.295 0.000 0.964 240 Q CA -0.460 55.064 55.803 -0.465 0.000 1.011 240 Q CB 1.300 29.702 28.738 -0.558 0.000 1.592 240 Q HN 0.873 nan 8.270 nan 0.000 0.443 241 L N 4.102 125.168 121.223 -0.263 0.000 2.464 241 L HA 0.488 4.832 4.340 0.007 0.000 0.264 241 L C -1.946 174.789 176.870 -0.224 0.000 1.199 241 L CA -1.640 53.043 54.840 -0.262 0.000 0.818 241 L CB 0.273 41.933 42.059 -0.664 0.000 1.102 241 L HN 0.517 nan 8.230 nan 0.000 0.473 242 P HA 0.331 nan 4.420 nan 0.000 0.281 242 P C -0.842 176.461 177.300 0.005 0.000 1.249 242 P CA -0.222 62.857 63.100 -0.034 0.000 0.810 242 P CB 1.235 32.932 31.700 -0.005 0.000 1.008 243 S N -0.108 115.639 115.700 0.078 0.000 2.740 243 S HA 0.689 5.164 4.470 0.007 0.000 0.300 243 S C 0.575 175.223 174.600 0.081 0.000 1.147 243 S CA -0.170 58.107 58.200 0.128 0.000 0.871 243 S CB 0.546 63.852 63.200 0.177 0.000 1.173 243 S HN 0.276 nan 8.310 nan 0.000 0.510 244 E N -1.386 118.860 120.200 0.077 0.000 2.601 244 E HA 0.562 4.916 4.350 0.007 0.000 0.219 244 E C 0.177 176.804 176.600 0.047 0.000 0.964 244 E CA 0.811 57.243 56.400 0.053 0.000 1.050 244 E CB -0.956 28.771 29.700 0.045 0.000 1.068 244 E HN 1.595 nan 8.360 nan 0.000 0.496 250 Y N 0.473 120.751 120.300 -0.036 0.000 2.307 250 Y HA 0.400 4.954 4.550 0.007 0.000 0.324 250 Y C -1.559 174.281 175.900 -0.100 0.000 1.238 250 Y CA -1.327 56.733 58.100 -0.067 0.000 1.280 250 Y CB 0.142 38.548 38.460 -0.090 0.000 1.248 250 Y HN 0.163 nan 8.280 nan 0.000 0.508 251 P HA 0.192 nan 4.420 nan 0.000 0.278 251 P C -1.329 175.928 177.300 -0.071 0.000 1.266 251 P CA -0.513 62.624 63.100 0.062 0.000 0.807 251 P CB 0.578 32.331 31.700 0.090 0.000 1.094 252 H N 0.228 119.285 119.070 -0.021 0.000 2.652 252 H HA 0.390 4.950 4.556 0.007 0.000 0.298 252 H C 0.311 175.609 175.328 -0.051 0.000 1.076 252 H CA 0.019 55.965 56.048 -0.168 0.000 1.360 252 H CB 0.298 29.661 29.762 -0.665 0.000 1.421 252 H HN 0.104 nan 8.280 nan 0.000 0.464 253 R N 1.701 122.144 120.500 -0.094 0.000 2.553 253 R HA 0.424 4.768 4.340 0.007 0.000 0.263 253 R C 0.305 176.434 176.300 -0.286 0.000 1.066 253 R CA -0.766 55.237 56.100 -0.163 0.000 1.135 253 R CB 0.644 30.845 30.300 -0.165 0.000 1.148 253 R HN 0.521 nan 8.270 nan 0.000 0.558 254 R N 0.731 120.970 120.500 -0.435 0.000 2.543 254 R HA 0.503 4.847 4.340 0.007 0.000 0.268 254 R C -0.277 175.861 176.300 -0.269 0.000 1.067 254 R CA -0.577 55.249 56.100 -0.457 0.000 1.142 254 R CB 0.810 30.810 30.300 -0.500 0.000 1.110 254 R HN 0.645 nan 8.270 nan 0.000 0.549 255 I N 0.243 120.677 120.570 -0.226 0.000 2.722 255 I HA 0.277 4.451 4.170 0.007 0.000 0.292 255 I C -1.838 174.203 176.117 -0.127 0.000 1.267 255 I CA -0.533 60.690 61.300 -0.128 0.000 1.036 255 I CB 2.628 40.596 38.000 -0.053 0.000 1.281 255 I HN 0.424 nan 8.210 nan 0.000 0.423 256 D N 7.467 127.830 120.400 -0.062 0.000 2.738 256 D HA 0.649 5.293 4.640 0.007 0.000 0.237 256 D C -1.049 175.267 176.300 0.026 0.000 1.123 256 D CA -0.003 53.970 54.000 -0.046 0.000 0.856 256 D CB 2.733 43.501 40.800 -0.053 0.000 1.552 256 D HN 0.381 nan 8.370 nan 0.000 0.480 257 I N 1.599 122.226 120.570 0.094 0.000 2.533 257 I HA 0.471 4.645 4.170 0.007 0.000 0.290 257 I C -0.286 175.884 176.117 0.088 0.000 1.056 257 I CA -0.751 60.614 61.300 0.107 0.000 1.057 257 I CB 2.043 40.160 38.000 0.195 0.000 1.240 257 I HN 0.048 nan 8.210 nan 0.000 0.423 258 R N 4.041 124.558 120.500 0.029 0.000 2.750 258 R HA 0.671 5.015 4.340 0.007 0.000 0.281 258 R C -1.435 174.912 176.300 0.079 0.000 0.972 258 R CA -1.029 55.090 56.100 0.033 0.000 0.912 258 R CB 2.919 33.179 30.300 -0.066 0.000 1.187 258 R HN 0.342 nan 8.270 nan 0.000 0.464 259 L N 3.660 124.959 121.223 0.126 0.000 2.287 259 L HA 0.515 4.859 4.340 0.007 0.000 0.287 259 L C -1.185 175.873 176.870 0.314 0.000 1.022 259 L CA -0.330 54.636 54.840 0.210 0.000 0.814 259 L CB 1.158 43.311 42.059 0.157 0.000 1.217 259 L HN 0.469 nan 8.230 nan 0.000 0.420 260 I N 5.912 126.670 120.570 0.313 0.000 2.689 260 I HA 0.503 4.677 4.170 0.007 0.000 0.299 260 I C -2.257 173.861 176.117 0.002 0.000 1.059 260 I CA -2.342 59.088 61.300 0.216 0.000 1.055 260 I CB 1.750 39.896 38.000 0.243 0.000 1.243 260 I HN 0.380 nan 8.210 nan 0.000 0.425 261 P HA 0.053 nan 4.420 nan 0.000 0.268 261 P C 0.465 177.611 177.300 -0.257 0.000 1.208 261 P CA -0.052 62.642 63.100 -0.678 0.000 0.777 261 P CB 0.945 32.337 31.700 -0.514 0.000 0.875 262 K N 2.154 122.417 120.400 -0.228 0.000 2.296 262 K HA -0.103 4.221 4.320 0.007 0.000 0.200 262 K C 1.010 177.598 176.600 -0.019 0.000 1.048 262 K CA 1.231 57.453 56.287 -0.109 0.000 0.966 262 K CB -0.313 32.134 32.500 -0.088 0.000 0.754 262 K HN 0.393 nan 8.250 nan 0.000 0.466 263 D N -0.254 120.116 120.400 -0.051 0.000 2.349 263 D HA -0.102 4.542 4.640 0.007 0.000 0.224 263 D C 0.575 176.909 176.300 0.056 0.000 1.029 263 D CA 0.500 54.508 54.000 0.013 0.000 0.879 263 D CB 0.269 41.063 40.800 -0.010 0.000 0.906 263 D HN 0.396 nan 8.370 nan 0.000 0.528 264 Q N -1.520 118.321 119.800 0.069 0.000 2.081 264 Q HA 0.043 4.388 4.340 0.007 0.000 0.220 264 Q C 0.606 176.715 176.000 0.183 0.000 0.775 264 Q CA -0.412 55.469 55.803 0.130 0.000 0.983 264 Q CB 0.234 29.039 28.738 0.112 0.000 1.188 264 Q HN 0.081 nan 8.270 nan 0.000 0.458 265 Y N 0.814 121.091 120.300 -0.039 0.000 2.070 265 Y HA -0.345 4.208 4.550 0.006 0.000 0.280 265 Y C 1.568 177.397 175.900 -0.118 0.000 1.148 265 Y CA 1.956 59.973 58.100 -0.138 0.000 1.125 265 Y CB -0.326 37.904 38.460 -0.384 0.000 0.975 265 Y HN 0.094 nan 8.280 nan 0.000 0.492 266 Y N -1.389 119.056 120.300 0.242 0.000 2.069 266 Y HA -0.356 4.198 4.550 0.007 0.000 0.278 266 Y C 3.023 178.991 175.900 0.113 0.000 1.175 266 Y CA 1.702 59.881 58.100 0.132 0.000 1.134 266 Y CB -1.486 37.093 38.460 0.198 0.000 0.965 266 Y HN 0.201 nan 8.280 nan 0.000 0.498 267 C N -0.211 119.233 119.300 0.239 0.000 2.413 267 C HA -0.187 4.277 4.460 0.007 0.000 0.276 267 C C 3.063 178.169 174.990 0.193 0.000 1.236 267 C CA 1.570 60.696 59.018 0.179 0.000 1.735 267 C CB -1.557 26.261 27.740 0.130 0.000 2.031 267 C HN 0.795 nan 8.230 nan 0.000 0.474 268 G N -0.525 108.394 108.800 0.199 0.000 2.408 268 G HA2 -0.121 3.843 3.960 0.007 0.000 0.217 268 G HA3 -0.121 3.843 3.960 0.007 0.000 0.217 268 G C 1.663 176.741 174.900 0.297 0.000 1.150 268 G CA 1.055 46.360 45.100 0.342 0.000 0.776 268 G HN 0.401 nan 8.290 nan 0.000 0.542 269 V N 0.677 120.586 119.914 -0.009 0.000 2.469 269 V HA -0.151 3.973 4.120 0.007 0.000 0.251 269 V C 2.646 178.844 176.094 0.172 0.000 1.064 269 V CA 1.631 63.904 62.300 -0.044 0.000 1.066 269 V CB -0.311 31.378 31.823 -0.223 0.000 0.667 269 V HN 0.381 nan 8.190 nan 0.000 0.461 270 L N -0.353 121.014 121.223 0.241 0.000 1.988 270 L HA -0.160 4.184 4.340 0.007 0.000 0.207 270 L C 2.316 179.348 176.870 0.270 0.000 1.071 270 L CA 2.224 57.234 54.840 0.283 0.000 0.744 270 L CB -1.069 41.161 42.059 0.285 0.000 0.893 270 L HN 0.419 nan 8.230 nan 0.000 0.433 271 Y N -0.491 119.878 120.300 0.114 0.000 2.207 271 Y HA -0.252 4.303 4.550 0.008 0.000 0.287 271 Y C 1.803 177.649 175.900 -0.090 0.000 1.156 271 Y CA 1.732 59.819 58.100 -0.022 0.000 1.182 271 Y CB -0.432 37.941 38.460 -0.144 0.000 0.979 271 Y HN 0.255 nan 8.280 nan 0.000 0.521 272 F N -1.381 118.510 119.950 -0.098 0.000 2.765 272 F HA 0.067 4.597 4.527 0.005 0.000 0.302 272 F C 2.183 177.922 175.800 -0.101 0.000 1.111 272 F CA 0.784 58.660 58.000 -0.207 0.000 1.359 272 F CB -0.457 38.486 39.000 -0.094 0.000 1.097 272 F HN -0.089 nan 8.300 nan 0.000 0.577 273 T N -0.914 113.707 114.554 0.112 0.000 2.814 273 T HA 0.310 4.665 4.350 0.007 0.000 0.254 273 T C 1.459 176.177 174.700 0.030 0.000 1.037 273 T CA 1.275 63.427 62.100 0.087 0.000 1.143 273 T CB -0.597 68.333 68.868 0.103 0.000 0.866 273 T HN 0.468 nan 8.240 nan 0.000 0.431 274 G N 1.236 110.062 108.800 0.044 0.000 2.562 274 G HA2 -0.253 3.711 3.960 0.007 0.000 0.250 274 G HA3 -0.253 3.711 3.960 0.007 0.000 0.250 274 G C 0.278 175.251 174.900 0.121 0.000 1.269 274 G CA -0.053 45.084 45.100 0.061 0.000 0.919 274 G HN 1.092 nan 8.290 nan 0.000 0.574 275 S N -0.172 115.594 115.700 0.109 0.000 2.598 275 S HA 0.316 4.790 4.470 0.007 0.000 0.256 275 S C 1.067 175.720 174.600 0.089 0.000 1.350 275 S CA 1.112 59.355 58.200 0.072 0.000 0.984 275 S CB 0.629 63.873 63.200 0.074 0.000 0.930 275 S HN 0.713 nan 8.310 nan 0.000 0.577 276 D N 0.752 121.170 120.400 0.030 0.000 2.123 276 D HA -0.133 4.511 4.640 0.007 0.000 0.196 276 D C 1.926 178.259 176.300 0.054 0.000 0.992 276 D CA 1.708 55.719 54.000 0.019 0.000 0.833 276 D CB -0.348 40.450 40.800 -0.003 0.000 0.954 276 D HN 0.601 nan 8.370 nan 0.000 0.455 277 I N -0.214 120.401 120.570 0.074 0.000 2.142 277 I HA -0.220 3.955 4.170 0.007 0.000 0.240 277 I C 2.235 178.418 176.117 0.110 0.000 1.078 277 I CA 1.272 62.620 61.300 0.081 0.000 1.343 277 I CB -1.541 36.508 38.000 0.082 0.000 1.046 277 I HN -0.007 nan 8.210 nan 0.000 0.405 278 F N 2.862 122.842 119.950 0.049 0.000 2.154 278 F HA -0.240 4.291 4.527 0.006 0.000 0.301 278 F C 2.131 177.985 175.800 0.089 0.000 1.087 278 F CA 2.112 60.165 58.000 0.088 0.000 1.274 278 F CB -0.726 38.323 39.000 0.083 0.000 1.009 278 F HN 0.147 nan 8.300 nan 0.000 0.485 279 N N -0.008 118.710 118.700 0.031 0.000 2.188 279 N HA -0.146 4.599 4.740 0.007 0.000 0.184 279 N C 2.052 177.464 175.510 -0.164 0.000 1.018 279 N CA 1.780 54.777 53.050 -0.088 0.000 0.858 279 N CB -0.338 38.195 38.487 0.076 0.000 0.989 279 N HN 0.388 nan 8.380 nan 0.000 0.426 280 K N 1.201 121.548 120.400 -0.088 0.000 2.026 280 K HA -0.090 4.234 4.320 0.007 0.000 0.208 280 K C 1.658 178.195 176.600 -0.106 0.000 1.048 280 K CA 1.857 58.099 56.287 -0.075 0.000 0.929 280 K CB -1.282 31.203 32.500 -0.025 0.000 0.713 280 K HN 0.392 nan 8.250 nan 0.000 0.439 281 N N -0.484 118.149 118.700 -0.112 0.000 2.142 281 N HA -0.029 4.715 4.740 0.007 0.000 0.186 281 N C 2.013 177.415 175.510 -0.181 0.000 1.023 281 N CA 1.454 54.473 53.050 -0.051 0.000 0.852 281 N CB -0.108 38.429 38.487 0.083 0.000 0.998 281 N HN 0.490 nan 8.380 nan 0.000 0.424 282 M N 0.837 120.148 119.600 -0.481 0.000 2.156 282 M HA -0.053 4.431 4.480 0.007 0.000 0.264 282 M C 2.165 178.164 176.300 -0.502 0.000 1.067 282 M CA 1.344 56.191 55.300 -0.755 0.000 1.131 282 M CB 0.163 32.190 32.600 -0.956 0.000 1.368 282 M HN -0.031 nan 8.290 nan 0.000 0.416 283 R N -0.028 120.268 120.500 -0.340 0.000 2.120 283 R HA -0.068 4.277 4.340 0.007 0.000 0.234 283 R C 2.103 178.292 176.300 -0.186 0.000 1.123 283 R CA 1.452 57.414 56.100 -0.230 0.000 0.975 283 R CB -0.304 29.895 30.300 -0.168 0.000 0.866 283 R HN 0.557 nan 8.270 nan 0.000 0.446 284 A N -0.632 122.090 122.820 -0.162 0.000 1.929 284 A HA -0.197 4.128 4.320 0.007 0.000 0.216 284 A C 1.840 179.367 177.584 -0.096 0.000 1.176 284 A CA 1.661 53.640 52.037 -0.097 0.000 0.628 284 A CB -0.594 18.381 19.000 -0.042 0.000 0.816 284 A HN 0.500 nan 8.150 nan 0.000 0.444 285 H N -0.069 118.834 119.070 -0.279 0.000 2.284 285 H HA 0.114 4.674 4.556 0.007 0.000 0.304 285 H C 2.193 177.352 175.328 -0.282 0.000 1.069 285 H CA 1.941 57.802 56.048 -0.312 0.000 1.327 285 H CB -0.352 28.966 29.762 -0.739 0.000 1.387 285 H HN 0.341 nan 8.280 nan 0.000 0.498 286 A N 0.899 123.529 122.820 -0.317 0.000 1.958 286 A HA -0.200 4.125 4.320 0.007 0.000 0.221 286 A C 2.374 179.891 177.584 -0.112 0.000 1.178 286 A CA 1.809 53.719 52.037 -0.211 0.000 0.642 286 A CB -1.072 17.832 19.000 -0.159 0.000 0.816 286 A HN 0.503 nan 8.150 nan 0.000 0.453 287 L N -0.170 120.974 121.223 -0.132 0.000 2.127 287 L HA -0.156 4.188 4.340 0.007 0.000 0.211 287 L C 2.107 178.912 176.870 -0.109 0.000 1.089 287 L CA 2.517 57.300 54.840 -0.096 0.000 0.757 287 L CB -0.814 41.191 42.059 -0.091 0.000 0.899 287 L HN 0.574 nan 8.230 nan 0.000 0.434 288 E N -0.849 119.256 120.200 -0.159 0.000 2.106 288 E HA -0.185 4.169 4.350 0.007 0.000 0.192 288 E C 1.953 178.475 176.600 -0.130 0.000 0.984 288 E CA 0.978 57.288 56.400 -0.151 0.000 0.806 288 E CB 0.067 29.645 29.700 -0.203 0.000 0.750 288 E HN 0.444 nan 8.360 nan 0.000 0.458 289 K N -1.095 119.227 120.400 -0.130 0.000 2.439 289 K HA 0.038 4.363 4.320 0.007 0.000 0.197 289 K C 0.616 177.206 176.600 -0.017 0.000 1.041 289 K CA 0.683 56.967 56.287 -0.004 0.000 0.970 289 K CB 0.554 33.106 32.500 0.088 0.000 0.773 289 K HN 0.240 nan 8.250 nan 0.000 0.479 290 G N 1.223 109.951 108.800 -0.121 0.000 2.309 290 G HA2 -0.171 3.793 3.960 0.007 0.000 0.183 290 G HA3 -0.171 3.793 3.960 0.007 0.000 0.183 290 G C -0.543 173.964 174.900 -0.654 0.000 1.063 290 G CA -0.723 44.172 45.100 -0.342 0.000 0.768 290 G HN 0.123 nan 8.290 nan 0.000 0.490 291 F N -0.897 118.990 119.950 -0.105 0.000 2.613 291 F HA 0.799 5.329 4.527 0.005 0.000 0.310 291 F C 0.180 175.906 175.800 -0.124 0.000 1.085 291 F CA -0.600 57.335 58.000 -0.108 0.000 0.945 291 F CB 2.548 41.485 39.000 -0.105 0.000 1.298 291 F HN 0.085 nan 8.300 nan 0.000 0.455 292 T N 3.468 118.081 114.554 0.098 0.000 2.906 292 T HA 0.676 5.030 4.350 0.007 0.000 0.302 292 T C -1.104 173.585 174.700 -0.018 0.000 1.002 292 T CA -0.252 61.847 62.100 -0.002 0.000 0.988 292 T CB 0.131 68.981 68.868 -0.029 0.000 0.972 292 T HN 0.448 nan 8.240 nan 0.000 0.447 293 I N 6.750 127.279 120.570 -0.069 0.000 2.377 293 I HA 0.489 4.663 4.170 0.007 0.000 0.293 293 I C 0.593 176.625 176.117 -0.141 0.000 0.987 293 I CA -0.837 60.402 61.300 -0.102 0.000 1.185 293 I CB 1.468 39.386 38.000 -0.137 0.000 1.341 293 I HN 0.726 nan 8.210 nan 0.000 0.455 294 N N 5.063 123.664 118.700 -0.165 0.000 3.283 294 N HA 0.257 5.002 4.740 0.007 0.000 0.338 294 N C 0.071 175.349 175.510 -0.387 0.000 1.517 294 N CA -0.637 52.236 53.050 -0.294 0.000 0.733 294 N CB 0.932 39.249 38.487 -0.284 0.000 1.797 294 N HN 0.492 nan 8.380 nan 0.000 0.637 295 E N -0.502 119.276 120.200 -0.703 0.000 2.481 295 E HA -0.074 4.280 4.350 0.007 0.000 0.195 295 E C 0.321 176.756 176.600 -0.276 0.000 1.047 295 E CA 0.963 56.973 56.400 -0.651 0.000 0.867 295 E CB -0.268 28.831 29.700 -1.000 0.000 0.858 295 E HN 0.610 nan 8.360 nan 0.000 0.513 296 Y N 1.525 121.795 120.300 -0.049 0.000 2.594 296 Y HA 0.164 4.726 4.550 0.018 0.000 0.283 296 Y C 1.655 177.555 175.900 0.001 0.000 1.140 296 Y CA 0.572 58.672 58.100 -0.000 0.000 1.261 296 Y CB -0.103 38.350 38.460 -0.013 0.000 1.358 296 Y HN 0.100 nan 8.280 nan 0.000 0.513 297 T N -1.709 112.931 114.554 0.145 0.000 2.804 297 T HA 0.620 4.974 4.350 0.007 0.000 0.290 297 T C -1.115 173.582 174.700 -0.005 0.000 1.099 297 T CA -0.785 61.352 62.100 0.062 0.000 1.011 297 T CB 1.870 70.773 68.868 0.059 0.000 1.291 297 T HN 0.089 nan 8.240 nan 0.000 0.523 298 I N 0.642 121.189 120.570 -0.039 0.000 2.468 298 I HA 0.569 4.743 4.170 0.007 0.000 0.284 298 I C -0.937 175.153 176.117 -0.045 0.000 1.038 298 I CA -0.861 60.396 61.300 -0.072 0.000 1.083 298 I CB 1.119 39.016 38.000 -0.171 0.000 1.223 298 I HN 0.660 nan 8.210 nan 0.000 0.443 299 R N 7.266 127.784 120.500 0.030 0.000 2.832 299 R HA 0.638 4.982 4.340 0.007 0.000 0.271 299 R C -2.759 173.619 176.300 0.129 0.000 0.996 299 R CA -1.897 54.231 56.100 0.047 0.000 0.977 299 R CB 1.707 32.010 30.300 0.004 0.000 1.168 299 R HN 0.360 nan 8.270 nan 0.000 0.482 300 P HA 0.152 nan 4.420 nan 0.000 0.290 300 P C -0.526 176.637 177.300 -0.228 0.000 1.276 300 P CA -0.439 62.511 63.100 -0.251 0.000 0.808 300 P CB 0.939 32.492 31.700 -0.245 0.000 0.966 301 L N 2.462 123.497 121.223 -0.314 0.000 2.699 301 L HA 0.690 5.034 4.340 0.007 0.000 0.146 301 L C 1.441 178.204 176.870 -0.178 0.000 1.639 301 L CA 1.291 56.013 54.840 -0.196 0.000 2.637 301 L CB -0.624 41.324 42.059 -0.186 0.000 2.909 301 L HN 0.736 nan 8.230 nan 0.000 0.694 302 G N -2.863 105.849 108.800 -0.147 0.000 2.452 302 G HA2 0.375 4.339 3.960 0.007 0.000 0.224 302 G HA3 0.375 4.339 3.960 0.007 0.000 0.224 302 G C -1.447 173.400 174.900 -0.088 0.000 1.208 302 G CA -0.256 44.774 45.100 -0.116 0.000 0.946 302 G HN 0.726 nan 8.290 nan 0.000 0.481 303 V N -0.419 119.454 119.914 -0.068 0.000 2.509 303 V HA 0.761 4.885 4.120 0.007 0.000 0.284 303 V C 1.649 177.714 176.094 -0.047 0.000 1.047 303 V CA 1.622 63.890 62.300 -0.053 0.000 0.952 303 V CB -0.021 31.776 31.823 -0.044 0.000 0.988 303 V HN 2.902 nan 8.190 nan 0.000 0.469 304 T N 2.410 116.938 114.554 -0.043 0.000 4.543 304 T HA 0.105 4.459 4.350 0.007 0.000 0.313 304 T C 2.573 177.249 174.700 -0.040 0.000 1.051 304 T CA 2.386 64.464 62.100 -0.037 0.000 2.160 304 T CB -1.665 67.185 68.868 -0.031 0.000 1.904 304 T HN 3.026 nan 8.240 nan 0.000 0.924 305 G N -0.632 108.138 108.800 -0.050 0.000 3.781 305 G HA2 0.059 4.024 3.960 0.007 0.000 0.224 305 G HA3 0.059 4.024 3.960 0.007 0.000 0.224 305 G C 1.968 176.838 174.900 -0.050 0.000 1.335 305 G CA 2.248 47.316 45.100 -0.054 0.000 1.052 305 G HN 2.432 nan 8.290 nan 0.000 0.598 306 V N 0.562 120.452 119.914 -0.039 0.000 2.876 306 V HA 0.435 4.560 4.120 0.007 0.000 0.240 306 V C 0.943 177.014 176.094 -0.038 0.000 0.972 306 V CA 2.233 64.513 62.300 -0.034 0.000 1.187 306 V CB -1.404 30.403 31.823 -0.027 0.000 0.988 306 V HN 2.449 nan 8.190 nan 0.000 0.484 307 A N 3.022 125.817 122.820 -0.043 0.000 2.583 307 A HA 1.072 5.396 4.320 0.007 0.000 0.292 307 A C -0.081 177.474 177.584 -0.049 0.000 1.045 307 A CA 0.059 52.067 52.037 -0.048 0.000 0.672 307 A CB 1.016 19.977 19.000 -0.064 0.000 1.283 307 A HN 2.776 nan 8.150 nan 0.000 0.419 308 G N -0.466 108.307 108.800 -0.045 0.000 2.352 308 G HA2 0.543 4.507 3.960 0.007 0.000 0.303 308 G HA3 0.543 4.507 3.960 0.007 0.000 0.303 308 G C -1.323 173.562 174.900 -0.025 0.000 1.593 308 G CA 0.183 45.261 45.100 -0.037 0.000 0.963 308 G HN 1.132 nan 8.290 nan 0.000 0.685 309 E N 1.085 121.273 120.200 -0.019 0.000 2.667 309 E HA 0.231 4.586 4.350 0.007 0.000 0.386 309 E C -2.723 173.870 176.600 -0.012 0.000 1.000 309 E CA -1.178 55.214 56.400 -0.013 0.000 0.722 309 E CB 1.683 31.375 29.700 -0.012 0.000 1.529 309 E HN 0.407 nan 8.360 nan 0.000 0.390 310 P HA -0.118 nan 4.420 nan 0.000 0.249 310 P C -0.415 176.859 177.300 -0.044 0.000 1.140 310 P CA 0.036 63.120 63.100 -0.026 0.000 0.803 310 P CB 0.021 31.715 31.700 -0.009 0.000 0.745 311 L N 7.156 128.312 121.223 -0.111 0.000 2.426 311 L HA 0.266 4.610 4.340 0.007 0.000 0.271 311 L C -1.673 175.128 176.870 -0.114 0.000 1.169 311 L CA -1.551 53.182 54.840 -0.178 0.000 0.836 311 L CB -0.886 40.837 42.059 -0.561 0.000 1.112 311 L HN 0.296 nan 8.230 nan 0.000 0.465 312 P HA 0.177 nan 4.420 nan 0.000 0.268 312 P C -1.043 176.342 177.300 0.142 0.000 1.205 312 P CA -0.122 63.023 63.100 0.076 0.000 0.771 312 P CB 0.884 32.649 31.700 0.108 0.000 0.858 313 V N 2.157 122.165 119.914 0.157 0.000 2.569 313 V HA 0.397 4.522 4.120 0.007 0.000 0.301 313 V C -0.800 175.436 176.094 0.238 0.000 1.044 313 V CA -0.311 62.121 62.300 0.220 0.000 0.874 313 V CB 1.947 33.909 31.823 0.231 0.000 1.002 313 V HN 0.438 nan 8.190 nan 0.000 0.424 314 D N 4.309 124.806 120.400 0.161 0.000 2.563 314 D HA 0.287 4.931 4.640 0.007 0.000 0.237 314 D C 0.088 176.237 176.300 -0.252 0.000 1.282 314 D CA 0.741 54.806 54.000 0.109 0.000 0.816 314 D CB 1.172 42.011 40.800 0.064 0.000 1.066 314 D HN 0.868 nan 8.370 nan 0.000 0.501 315 S N -1.354 114.057 115.700 -0.482 0.000 2.627 315 S HA 0.192 4.667 4.470 0.007 0.000 0.268 315 S C 0.432 174.801 174.600 -0.385 0.000 1.130 315 S CA -0.757 56.899 58.200 -0.907 0.000 0.819 315 S CB 2.380 65.313 63.200 -0.445 0.000 1.100 315 S HN -0.136 nan 8.310 nan 0.000 0.465 316 E N 0.060 120.165 120.200 -0.158 0.000 2.152 316 E HA -0.110 4.245 4.350 0.007 0.000 0.192 316 E C 1.531 178.411 176.600 0.466 0.000 0.983 316 E CA 1.101 57.699 56.400 0.330 0.000 0.818 316 E CB -0.169 29.864 29.700 0.555 0.000 0.758 316 E HN 0.588 nan 8.360 nan 0.000 0.467 317 Q N 0.944 120.797 119.800 0.089 0.000 2.096 317 Q HA -0.225 4.119 4.340 0.007 0.000 0.208 317 Q C 1.637 177.737 176.000 0.168 0.000 0.993 317 Q CA 1.951 57.744 55.803 -0.017 0.000 0.862 317 Q CB -0.171 28.349 28.738 -0.364 0.000 0.915 317 Q HN 0.310 nan 8.270 nan 0.000 0.416 318 D N -0.265 120.183 120.400 0.080 0.000 2.218 318 D HA -0.120 4.525 4.640 0.007 0.000 0.204 318 D C 1.772 178.197 176.300 0.208 0.000 0.976 318 D CA 0.818 54.845 54.000 0.045 0.000 0.853 318 D CB -0.161 40.699 40.800 0.100 0.000 0.939 318 D HN 0.336 nan 8.370 nan 0.000 0.481 319 I N 0.177 120.941 120.570 0.323 0.000 2.142 319 I HA -0.273 3.901 4.170 0.007 0.000 0.240 319 I C 2.140 178.323 176.117 0.110 0.000 1.078 319 I CA 0.961 62.391 61.300 0.216 0.000 1.343 319 I CB -0.429 37.602 38.000 0.052 0.000 1.046 319 I HN -0.138 nan 8.210 nan 0.000 0.405 320 F N 1.170 121.222 119.950 0.169 0.000 2.069 320 F HA -0.274 4.258 4.527 0.007 0.000 0.298 320 F C 2.423 178.275 175.800 0.086 0.000 1.113 320 F CA 1.727 59.840 58.000 0.188 0.000 1.214 320 F CB -0.765 38.426 39.000 0.320 0.000 0.978 320 F HN 0.101 nan 8.300 nan 0.000 0.474 321 D N -0.825 119.685 120.400 0.184 0.000 2.123 321 D HA -0.220 4.424 4.640 0.007 0.000 0.196 321 D C 2.156 178.364 176.300 -0.154 0.000 0.992 321 D CA 1.506 55.489 54.000 -0.029 0.000 0.833 321 D CB -0.577 40.119 40.800 -0.174 0.000 0.954 321 D HN 0.297 nan 8.370 nan 0.000 0.455 322 Y N 0.513 120.741 120.300 -0.119 0.000 2.256 322 Y HA -0.149 4.406 4.550 0.009 0.000 0.288 322 Y C 2.067 177.700 175.900 -0.444 0.000 1.155 322 Y CA 0.805 58.686 58.100 -0.365 0.000 1.203 322 Y CB -0.262 37.835 38.460 -0.605 0.000 0.980 322 Y HN 0.080 nan 8.280 nan 0.000 0.530 323 I N -1.450 119.046 120.570 -0.124 0.000 3.976 323 I HA 0.130 4.305 4.170 0.007 0.000 0.337 323 I C 0.083 176.286 176.117 0.143 0.000 1.359 323 I CA -0.753 60.511 61.300 -0.061 0.000 1.098 323 I CB -0.963 36.948 38.000 -0.148 0.000 1.027 323 I HN 0.183 nan 8.210 nan 0.000 0.394 324 Q N -0.144 119.747 119.800 0.151 0.000 2.407 324 Q HA -0.247 4.097 4.340 0.007 0.000 0.367 324 Q C -1.745 174.500 176.000 0.407 0.000 1.337 324 Q CA 0.914 56.859 55.803 0.237 0.000 1.105 324 Q CB -2.219 26.622 28.738 0.172 0.000 1.242 324 Q HN 0.576 nan 8.270 nan 0.000 0.311 325 W N 0.107 121.492 121.300 0.143 0.000 3.022 325 W HA 0.599 5.264 4.660 0.009 0.000 0.335 325 W C 0.216 176.839 176.519 0.174 0.000 1.133 325 W CA -0.335 57.068 57.345 0.096 0.000 1.219 325 W CB 1.274 30.781 29.460 0.077 0.000 1.409 325 W HN 0.654 nan 8.180 nan 0.000 0.507 326 R N 2.119 122.757 120.500 0.230 0.000 2.570 326 R HA 0.095 4.440 4.340 0.007 0.000 0.277 326 R C -0.641 175.745 176.300 0.143 0.000 1.039 326 R CA -0.276 55.905 56.100 0.135 0.000 1.065 326 R CB -0.599 29.708 30.300 0.011 0.000 0.964 326 R HN 0.517 nan 8.270 nan 0.000 0.428 327 Y N 2.395 122.617 120.300 -0.130 0.000 2.729 327 Y HA 0.094 4.648 4.550 0.007 0.000 0.331 327 Y C 0.529 176.160 175.900 -0.448 0.000 1.208 327 Y CA 0.456 58.209 58.100 -0.579 0.000 1.521 327 Y CB 0.455 38.575 38.460 -0.568 0.000 1.233 327 Y HN 0.671 nan 8.280 nan 0.000 0.539 328 R N 6.262 126.255 120.500 -0.845 0.000 2.221 328 R HA 0.142 4.487 4.340 0.007 0.000 0.327 328 R C 0.025 175.723 176.300 -1.002 0.000 1.033 328 R CA -0.564 55.168 56.100 -0.613 0.000 0.887 328 R CB 0.687 30.775 30.300 -0.353 0.000 1.057 328 R HN 0.787 nan 8.270 nan 0.000 0.455 329 E N 3.876 123.647 120.200 -0.715 0.000 2.461 329 E HA -0.103 4.251 4.350 0.007 0.000 0.263 329 E C -1.534 174.786 176.600 -0.467 0.000 1.143 329 E CA -1.212 54.856 56.400 -0.552 0.000 0.994 329 E CB 0.330 29.886 29.700 -0.239 0.000 0.973 329 E HN 0.322 nan 8.360 nan 0.000 0.457 330 P HA -0.243 nan 4.420 nan 0.000 0.216 330 P C 1.230 178.383 177.300 -0.246 0.000 1.150 330 P CA 1.761 64.708 63.100 -0.254 0.000 0.837 330 P CB -0.005 31.610 31.700 -0.142 0.000 0.786 331 K N -0.400 119.876 120.400 -0.208 0.000 2.281 331 K HA -0.140 4.184 4.320 0.007 0.000 0.203 331 K C 0.372 176.863 176.600 -0.181 0.000 1.046 331 K CA 1.550 57.731 56.287 -0.175 0.000 0.938 331 K CB -0.626 31.788 32.500 -0.144 0.000 0.737 331 K HN 0.118 nan 8.250 nan 0.000 0.458 332 D N 1.667 121.929 120.400 -0.230 0.000 2.395 332 D HA 0.037 4.681 4.640 0.007 0.000 0.226 332 D C -0.173 175.967 176.300 -0.266 0.000 1.146 332 D CA 0.082 53.952 54.000 -0.216 0.000 0.830 332 D CB 0.288 40.960 40.800 -0.214 0.000 0.958 332 D HN 0.332 nan 8.370 nan 0.000 0.501 333 R N 0.449 120.756 120.500 -0.322 0.000 3.752 333 R HA 0.335 4.679 4.340 0.007 0.000 0.291 333 R C 0.483 176.704 176.300 -0.132 0.000 1.433 333 R CA -0.188 55.658 56.100 -0.424 0.000 1.518 333 R CB 0.311 30.052 30.300 -0.931 0.000 1.413 333 R HN -0.170 nan 8.270 nan 0.000 0.676 334 S N 0.974 116.645 115.700 -0.049 0.000 2.475 334 S HA -0.034 4.440 4.470 0.007 0.000 0.224 334 S C 0.543 175.185 174.600 0.069 0.000 1.042 334 S CA 0.491 58.691 58.200 0.000 0.000 0.935 334 S CB 0.265 63.453 63.200 -0.020 0.000 0.801 334 S HN 0.708 nan 8.310 nan 0.000 0.509 335 E N 0.000 120.267 120.200 0.111 0.000 2.725 335 E HA 0.000 4.354 4.350 0.007 0.000 0.291 335 E CA 0.000 56.494 56.400 0.156 0.000 0.976 335 E CB 0.000 29.748 29.700 0.081 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440