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 2px0_1_F DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.296 177.300 -0.007 0.000 1.155 109 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 109 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 110 E N 0.824 121.020 120.200 -0.007 0.000 2.907 110 E HA 0.158 4.508 4.350 0.000 0.000 0.197 110 E C -1.514 175.081 176.600 -0.008 0.000 1.150 110 E CA 0.412 56.807 56.400 -0.008 0.000 1.134 110 E CB -0.739 28.956 29.700 -0.008 0.000 2.214 110 E HN 0.363 nan 8.360 nan 0.000 0.541 111 P HA -0.013 nan 4.420 nan 0.000 0.222 111 P C 1.575 178.870 177.300 -0.008 0.000 1.153 111 P CA 0.839 63.934 63.100 -0.008 0.000 0.798 111 P CB 0.201 31.898 31.700 -0.005 0.000 0.796 112 L N 0.537 121.756 121.223 -0.006 0.000 2.079 112 L HA -0.089 4.251 4.340 0.000 0.000 0.210 112 L C 2.941 179.804 176.870 -0.012 0.000 1.081 112 L CA 1.691 56.527 54.840 -0.007 0.000 0.752 112 L CB -1.574 40.483 42.059 -0.003 0.000 0.896 112 L HN -0.071 nan 8.230 nan 0.000 0.433 113 R N 0.043 120.536 120.500 -0.012 0.000 2.152 113 R HA -0.198 4.142 4.340 0.000 0.000 0.232 113 R C 2.311 178.600 176.300 -0.017 0.000 1.117 113 R CA 1.364 57.456 56.100 -0.014 0.000 0.981 113 R CB -0.089 30.203 30.300 -0.012 0.000 0.870 113 R HN 0.366 nan 8.270 nan 0.000 0.451 114 K N -0.455 119.935 120.400 -0.017 0.000 2.186 114 K HA 0.002 4.322 4.320 0.000 0.000 0.202 114 K C 1.773 178.357 176.600 -0.026 0.000 1.052 114 K CA 1.008 57.283 56.287 -0.020 0.000 0.965 114 K CB 0.005 32.495 32.500 -0.017 0.000 0.746 114 K HN 0.190 nan 8.250 nan 0.000 0.457 115 A N 1.796 124.601 122.820 -0.025 0.000 1.872 115 A HA -0.184 4.136 4.320 0.000 0.000 0.214 115 A C 2.010 179.570 177.584 -0.041 0.000 1.187 115 A CA 1.614 53.631 52.037 -0.032 0.000 0.614 115 A CB -0.633 18.351 19.000 -0.026 0.000 0.826 115 A HN 0.601 nan 8.150 nan 0.000 0.442 116 E N 0.012 120.192 120.200 -0.035 0.000 2.130 116 E HA -0.282 4.068 4.350 0.000 0.000 0.196 116 E C 2.000 178.575 176.600 -0.043 0.000 0.998 116 E CA 1.709 58.086 56.400 -0.039 0.000 0.806 116 E CB -0.141 29.542 29.700 -0.029 0.000 0.738 116 E HN 0.624 nan 8.360 nan 0.000 0.459 117 K N 0.248 120.626 120.400 -0.037 0.000 2.057 117 K HA -0.115 4.205 4.320 0.000 0.000 0.206 117 K C 2.223 178.795 176.600 -0.047 0.000 1.050 117 K CA 1.202 57.467 56.287 -0.037 0.000 0.935 117 K CB -0.054 32.428 32.500 -0.030 0.000 0.715 117 K HN 0.195 nan 8.250 nan 0.000 0.439 118 L N 0.850 122.042 121.223 -0.051 0.000 2.083 118 L HA -0.193 4.147 4.340 0.000 0.000 0.209 118 L C 2.405 179.226 176.870 -0.082 0.000 1.083 118 L CA 1.022 55.825 54.840 -0.063 0.000 0.752 118 L CB -0.517 41.504 42.059 -0.062 0.000 0.899 118 L HN 0.236 nan 8.230 nan 0.000 0.433 119 L N -0.801 120.370 121.223 -0.086 0.000 2.027 119 L HA -0.199 4.141 4.340 0.000 0.000 0.206 119 L C 2.806 179.615 176.870 -0.101 0.000 1.074 119 L CA 0.973 55.746 54.840 -0.111 0.000 0.745 119 L CB -0.569 41.426 42.059 -0.106 0.000 0.898 119 L HN 0.287 nan 8.230 nan 0.000 0.433 120 Q N 0.248 120.003 119.800 -0.075 0.000 2.248 120 Q HA -0.243 4.097 4.340 0.000 0.000 0.208 120 Q C 1.973 177.935 176.000 -0.063 0.000 0.984 120 Q CA 1.560 57.326 55.803 -0.063 0.000 0.875 120 Q CB -0.093 28.617 28.738 -0.046 0.000 0.910 120 Q HN 0.602 nan 8.270 nan 0.000 0.433 121 E N -0.187 119.973 120.200 -0.068 0.000 2.076 121 E HA -0.048 4.302 4.350 0.000 0.000 0.190 121 E C 0.753 177.306 176.600 -0.079 0.000 0.979 121 E CA 0.765 57.126 56.400 -0.064 0.000 0.807 121 E CB -0.004 29.661 29.700 -0.059 0.000 0.761 121 E HN 0.371 nan 8.360 nan 0.000 0.454 122 T N -1.236 113.254 114.554 -0.106 0.000 2.926 122 T HA 0.184 4.534 4.350 0.000 0.000 0.307 122 T C 0.868 175.496 174.700 -0.119 0.000 1.059 122 T CA -0.262 61.761 62.100 -0.130 0.000 1.122 122 T CB 1.438 70.192 68.868 -0.191 0.000 0.972 122 T HN 0.086 nan 8.240 nan 0.000 0.545 123 G N 3.380 112.119 108.800 -0.102 0.000 3.401 123 G HA2 0.391 4.351 3.960 0.000 0.000 0.251 123 G HA3 0.391 4.351 3.960 0.000 0.000 0.251 123 G C 0.172 175.006 174.900 -0.110 0.000 0.960 123 G CA -0.603 44.448 45.100 -0.082 0.000 1.900 123 G HN 0.686 nan 8.290 nan 0.000 0.645 124 I N 0.605 121.083 120.570 -0.155 0.000 2.713 124 I HA 0.207 4.377 4.170 0.000 0.000 0.300 124 I C 0.824 176.853 176.117 -0.148 0.000 1.009 124 I CA -0.939 60.246 61.300 -0.192 0.000 1.305 124 I CB 1.451 39.281 38.000 -0.283 0.000 1.430 124 I HN 0.381 nan 8.210 nan 0.000 0.546 125 K N 3.217 123.519 120.400 -0.163 0.000 2.339 125 K HA 0.102 4.422 4.320 0.000 0.000 0.286 125 K C 0.645 177.201 176.600 -0.074 0.000 1.050 125 K CA -0.338 55.875 56.287 -0.124 0.000 0.956 125 K CB 1.227 33.623 32.500 -0.172 0.000 0.990 125 K HN 0.393 nan 8.250 nan 0.000 0.475 126 E N 2.746 122.918 120.200 -0.046 0.000 2.257 126 E HA -0.392 3.958 4.350 0.000 0.000 0.229 126 E C 1.670 178.255 176.600 -0.026 0.000 1.089 126 E CA 2.938 59.320 56.400 -0.031 0.000 0.947 126 E CB -0.410 29.284 29.700 -0.011 0.000 0.808 126 E HN 0.873 nan 8.360 nan 0.000 0.471 127 S N -1.559 114.134 115.700 -0.013 0.000 2.354 127 S HA -0.224 4.246 4.470 0.000 0.000 0.219 127 S C 2.204 176.799 174.600 -0.010 0.000 1.035 127 S CA 2.233 60.432 58.200 -0.002 0.000 1.037 127 S CB -1.231 61.979 63.200 0.016 0.000 0.956 127 S HN 0.354 nan 8.310 nan 0.000 0.428 128 T N 2.588 117.134 114.554 -0.014 0.000 2.653 128 T HA -0.209 4.141 4.350 0.000 0.000 0.268 128 T C 1.805 176.473 174.700 -0.053 0.000 1.035 128 T CA 1.974 64.066 62.100 -0.014 0.000 1.154 128 T CB -0.598 68.262 68.868 -0.013 0.000 0.862 128 T HN 0.619 nan 8.240 nan 0.000 0.441 129 K N 0.179 120.530 120.400 -0.081 0.000 2.089 129 K HA -0.188 4.132 4.320 0.000 0.000 0.210 129 K C 2.323 178.890 176.600 -0.056 0.000 1.048 129 K CA 1.831 58.064 56.287 -0.090 0.000 0.926 129 K CB -0.282 32.168 32.500 -0.084 0.000 0.714 129 K HN 0.278 nan 8.250 nan 0.000 0.448 130 T N 1.140 115.674 114.554 -0.035 0.000 2.809 130 T HA -0.012 4.338 4.350 0.000 0.000 0.260 130 T C 1.393 176.087 174.700 -0.009 0.000 1.039 130 T CA 1.043 63.131 62.100 -0.019 0.000 1.141 130 T CB -0.190 68.672 68.868 -0.010 0.000 0.869 130 T HN 0.322 nan 8.240 nan 0.000 0.437 131 N N 1.081 119.779 118.700 -0.003 0.000 2.519 131 N HA -0.043 4.697 4.740 0.000 0.000 0.186 131 N C 1.568 177.082 175.510 0.007 0.000 1.062 131 N CA 0.890 53.946 53.050 0.009 0.000 0.910 131 N CB -0.241 38.257 38.487 0.019 0.000 0.958 131 N HN 0.368 nan 8.380 nan 0.000 0.445 132 T N 0.778 115.327 114.554 -0.008 0.000 3.009 132 T HA 0.162 4.512 4.350 0.000 0.000 0.258 132 T C 2.036 176.729 174.700 -0.012 0.000 1.063 132 T CA -0.065 62.026 62.100 -0.014 0.000 1.139 132 T CB 0.317 69.156 68.868 -0.048 0.000 0.890 132 T HN 0.096 nan 8.240 nan 0.000 0.471 133 L N 0.683 121.897 121.223 -0.015 0.000 2.049 133 L HA 0.104 4.444 4.340 0.000 0.000 0.203 133 L C 2.007 178.881 176.870 0.007 0.000 1.074 133 L CA 1.182 56.017 54.840 -0.008 0.000 0.749 133 L CB -0.102 41.947 42.059 -0.016 0.000 0.907 133 L HN 0.033 nan 8.230 nan 0.000 0.439 134 K N -0.241 120.165 120.400 0.009 0.000 2.611 134 K HA -0.131 4.189 4.320 0.000 0.000 0.193 134 K C 1.285 177.903 176.600 0.031 0.000 1.026 134 K CA 0.388 56.686 56.287 0.018 0.000 1.063 134 K CB 0.227 32.736 32.500 0.014 0.000 0.839 134 K HN 0.267 nan 8.250 nan 0.000 0.505 135 K N 0.265 120.685 120.400 0.033 0.000 2.325 135 K HA 0.051 4.371 4.320 0.000 0.000 0.203 135 K C 1.581 178.228 176.600 0.078 0.000 1.128 135 K CA -0.016 56.300 56.287 0.048 0.000 0.931 135 K CB 0.221 32.737 32.500 0.026 0.000 1.125 135 K HN -0.024 nan 8.250 nan 0.000 0.487 136 L N 1.659 122.916 121.223 0.056 0.000 2.549 136 L HA 0.028 4.368 4.340 0.000 0.000 0.229 136 L C 1.277 178.203 176.870 0.094 0.000 1.158 136 L CA 1.132 56.019 54.840 0.079 0.000 0.842 136 L CB -0.027 42.054 42.059 0.038 0.000 0.952 136 L HN 0.229 nan 8.230 nan 0.000 0.452 137 L N -1.630 119.637 121.223 0.073 0.000 2.467 137 L HA 0.127 4.467 4.340 0.000 0.000 0.213 137 L C 2.548 179.452 176.870 0.057 0.000 1.053 137 L CA 0.244 55.115 54.840 0.051 0.000 0.847 137 L CB -0.238 41.838 42.059 0.028 0.000 1.075 137 L HN 0.219 nan 8.230 nan 0.000 0.479 138 R N -0.653 119.894 120.500 0.078 0.000 2.148 138 R HA -0.207 4.134 4.340 0.000 0.000 0.227 138 R C 2.053 178.423 176.300 0.118 0.000 1.103 138 R CA 1.731 57.879 56.100 0.079 0.000 0.983 138 R CB -0.232 30.118 30.300 0.083 0.000 0.874 138 R HN 0.365 nan 8.270 nan 0.000 0.451 139 F N 0.955 120.904 119.950 -0.002 0.000 2.164 139 F HA -0.013 4.514 4.527 -0.000 0.000 0.287 139 F C 2.296 178.094 175.800 -0.003 0.000 1.086 139 F CA 1.491 59.490 58.000 -0.002 0.000 1.249 139 F CB -0.446 38.553 39.000 -0.002 0.000 1.059 139 F HN 0.048 nan 8.300 nan 0.000 0.490 140 S N -0.651 115.052 115.700 0.006 0.000 2.584 140 S HA -0.093 4.377 4.470 0.000 0.000 0.240 140 S C 1.747 176.274 174.600 -0.122 0.000 0.975 140 S CA 0.948 59.088 58.200 -0.100 0.000 0.949 140 S CB -0.683 62.534 63.200 0.029 0.000 0.761 140 S HN 0.253 nan 8.310 nan 0.000 0.536 141 V N 1.919 121.772 119.914 -0.102 0.000 3.471 141 V HA 0.106 4.226 4.120 0.000 0.000 0.258 141 V C 2.152 178.181 176.094 -0.109 0.000 1.192 141 V CA 1.250 63.503 62.300 -0.078 0.000 1.116 141 V CB -0.022 31.779 31.823 -0.036 0.000 0.792 141 V HN 0.787 nan 8.190 nan 0.000 0.459 142 E N -0.433 119.663 120.200 -0.172 0.000 2.465 142 E HA 0.388 4.738 4.350 0.000 0.000 0.209 142 E C 0.966 177.408 176.600 -0.263 0.000 0.951 142 E CA 0.592 56.889 56.400 -0.172 0.000 0.997 142 E CB 0.556 30.180 29.700 -0.127 0.000 1.025 142 E HN 0.493 nan 8.360 nan 0.000 0.500 143 A N 1.637 124.196 122.820 -0.435 0.000 2.806 143 A HA 0.674 4.994 4.320 0.000 0.000 0.254 143 A C 0.988 178.407 177.584 -0.275 0.000 1.437 143 A CA -0.069 51.671 52.037 -0.495 0.000 0.903 143 A CB -0.244 18.099 19.000 -1.096 0.000 1.609 143 A HN 0.165 nan 8.150 nan 0.000 0.505 144 G N -1.079 107.595 108.800 -0.210 0.000 2.268 144 G HA2 0.401 4.361 3.960 0.000 0.000 0.330 144 G HA3 0.401 4.361 3.960 0.000 0.000 0.330 144 G C 0.481 175.329 174.900 -0.086 0.000 1.413 144 G CA 0.283 45.319 45.100 -0.106 0.000 1.094 144 G HN 1.413 nan 8.290 nan 0.000 0.581 145 G N -1.332 107.441 108.800 -0.046 0.000 2.416 145 G HA2 0.521 4.481 3.960 0.000 0.000 0.324 145 G HA3 0.521 4.481 3.960 0.000 0.000 0.324 145 G C -0.649 174.244 174.900 -0.011 0.000 1.194 145 G CA -0.725 44.356 45.100 -0.031 0.000 0.922 145 G HN 0.473 nan 8.290 nan 0.000 0.467 146 L N 2.000 123.219 121.223 -0.007 0.000 2.361 146 L HA 0.299 4.639 4.340 0.000 0.000 0.278 146 L C 0.343 177.214 176.870 0.001 0.000 1.113 146 L CA -0.043 54.800 54.840 0.007 0.000 0.849 146 L CB 1.074 43.139 42.059 0.011 0.000 1.155 146 L HN 0.374 nan 8.230 nan 0.000 0.452 147 T N 1.658 116.214 114.554 0.004 0.000 2.794 147 T HA 0.153 4.503 4.350 0.000 0.000 0.280 147 T C 0.801 175.500 174.700 -0.001 0.000 0.987 147 T CA -0.651 61.448 62.100 -0.001 0.000 0.993 147 T CB 1.521 70.388 68.868 -0.000 0.000 0.939 147 T HN 0.573 nan 8.240 nan 0.000 0.449 148 E N 1.587 121.785 120.200 -0.004 0.000 2.393 148 E HA -0.209 4.141 4.350 0.000 0.000 0.201 148 E C 1.600 178.196 176.600 -0.007 0.000 1.025 148 E CA 0.773 57.170 56.400 -0.006 0.000 0.856 148 E CB 0.042 29.737 29.700 -0.008 0.000 0.771 148 E HN 0.629 nan 8.360 nan 0.000 0.526 149 E N 1.512 121.709 120.200 -0.005 0.000 2.318 149 E HA -0.086 4.264 4.350 0.000 0.000 0.193 149 E C 0.459 177.056 176.600 -0.004 0.000 0.998 149 E CA 1.033 57.429 56.400 -0.006 0.000 0.859 149 E CB 0.058 29.755 29.700 -0.005 0.000 0.812 149 E HN 0.500 nan 8.360 nan 0.000 0.492 150 N N -0.891 117.809 118.700 -0.000 0.000 2.197 150 N HA 0.020 4.760 4.740 0.000 0.000 0.228 150 N C 1.172 176.686 175.510 0.006 0.000 1.212 150 N CA 0.298 53.350 53.050 0.003 0.000 0.883 150 N CB 0.376 38.869 38.487 0.011 0.000 1.107 150 N HN -0.131 nan 8.380 nan 0.000 0.519 151 V N 0.200 120.115 119.914 0.002 0.000 2.358 151 V HA -0.238 3.882 4.120 0.000 0.000 0.246 151 V C 2.558 178.647 176.094 -0.007 0.000 1.047 151 V CA 1.719 64.020 62.300 0.002 0.000 1.035 151 V CB -0.917 30.903 31.823 -0.004 0.000 0.658 151 V HN 0.421 nan 8.190 nan 0.000 0.452 152 V N 0.795 120.700 119.914 -0.016 0.000 2.282 152 V HA -0.162 3.958 4.120 0.000 0.000 0.249 152 V C 2.467 178.545 176.094 -0.026 0.000 1.057 152 V CA 2.486 64.770 62.300 -0.027 0.000 1.032 152 V CB -1.946 29.859 31.823 -0.029 0.000 0.645 152 V HN 0.427 nan 8.190 nan 0.000 0.447 153 G N -0.418 108.371 108.800 -0.018 0.000 2.433 153 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 153 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 153 G C 1.635 176.525 174.900 -0.018 0.000 1.186 153 G CA 0.889 45.978 45.100 -0.018 0.000 0.779 153 G HN 0.414 nan 8.290 nan 0.000 0.543 154 K N -0.064 120.334 120.400 -0.004 0.000 2.280 154 K HA 0.057 4.377 4.320 0.000 0.000 0.202 154 K C 2.339 178.927 176.600 -0.020 0.000 1.047 154 K CA 0.437 56.723 56.287 -0.003 0.000 0.942 154 K CB -0.351 32.176 32.500 0.045 0.000 0.739 154 K HN 0.333 nan 8.250 nan 0.000 0.457 155 L N 1.322 122.533 121.223 -0.021 0.000 2.131 155 L HA -0.092 4.248 4.340 0.000 0.000 0.206 155 L C 1.954 178.801 176.870 -0.038 0.000 1.087 155 L CA 1.580 56.401 54.840 -0.032 0.000 0.767 155 L CB -0.295 41.740 42.059 -0.039 0.000 0.917 155 L HN 0.158 nan 8.230 nan 0.000 0.441 156 Q N -1.000 118.778 119.800 -0.036 0.000 2.230 156 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 156 Q C 1.897 177.887 176.000 -0.017 0.000 0.963 156 Q CA 1.207 56.994 55.803 -0.028 0.000 0.866 156 Q CB -0.127 28.590 28.738 -0.036 0.000 0.931 156 Q HN 0.591 nan 8.270 nan 0.000 0.452 157 E N 1.178 121.357 120.200 -0.035 0.000 2.208 157 E HA -0.127 4.223 4.350 0.000 0.000 0.193 157 E C 1.838 178.414 176.600 -0.041 0.000 0.988 157 E CA 0.452 56.824 56.400 -0.048 0.000 0.828 157 E CB 0.130 29.784 29.700 -0.076 0.000 0.763 157 E HN 0.384 nan 8.360 nan 0.000 0.478 158 I N 0.915 121.462 120.570 -0.038 0.000 2.315 158 I HA -0.262 3.908 4.170 0.000 0.000 0.248 158 I C 2.345 178.489 176.117 0.046 0.000 1.117 158 I CA 0.706 61.992 61.300 -0.023 0.000 1.404 158 I CB -0.188 37.794 38.000 -0.030 0.000 1.071 158 I HN 0.162 nan 8.210 nan 0.000 0.419 159 L N -0.100 121.171 121.223 0.080 0.000 2.044 159 L HA -0.183 4.157 4.340 0.000 0.000 0.205 159 L C 2.823 179.851 176.870 0.263 0.000 1.075 159 L CA 1.057 56.045 54.840 0.246 0.000 0.747 159 L CB -0.786 41.404 42.059 0.219 0.000 0.903 159 L HN 0.360 nan 8.230 nan 0.000 0.435 160 C N 0.320 119.695 119.300 0.126 0.000 2.398 160 C HA -0.216 4.244 4.460 0.000 0.000 0.276 160 C C 2.052 177.055 174.990 0.021 0.000 1.222 160 C CA 0.840 59.884 59.018 0.043 0.000 1.746 160 C CB -1.020 26.701 27.740 -0.031 0.000 2.039 160 C HN 0.513 nan 8.230 nan 0.000 0.470 161 D N -0.045 120.366 120.400 0.019 0.000 2.390 161 D HA -0.026 4.614 4.640 0.000 0.000 0.235 161 D C 1.661 177.981 176.300 0.034 0.000 1.040 161 D CA 0.769 54.774 54.000 0.009 0.000 0.923 161 D CB -0.174 40.618 40.800 -0.013 0.000 0.886 161 D HN 0.556 nan 8.370 nan 0.000 0.532 162 M N -0.782 118.856 119.600 0.063 0.000 2.331 162 M HA 0.143 4.623 4.480 0.000 0.000 0.266 162 M C -0.358 175.937 176.300 -0.009 0.000 1.055 162 M CA -0.171 55.166 55.300 0.062 0.000 1.048 162 M CB 0.924 33.624 32.600 0.165 0.000 1.460 162 M HN -0.114 nan 8.290 nan 0.000 0.519 163 L N 0.151 121.370 121.223 -0.006 0.000 2.352 163 L HA 0.520 4.860 4.340 0.000 0.000 0.269 163 L C -2.042 174.920 176.870 0.153 0.000 1.034 163 L CA -1.972 52.897 54.840 0.048 0.000 0.806 163 L CB 0.026 42.154 42.059 0.115 0.000 1.244 163 L HN -0.209 nan 8.230 nan 0.000 0.447 164 P HA 0.046 nan 4.420 nan 0.000 0.269 164 P C -0.810 176.654 177.300 0.275 0.000 1.211 164 P CA -0.091 63.187 63.100 0.297 0.000 0.781 164 P CB 0.292 32.179 31.700 0.312 0.000 0.877 165 S N 1.449 117.245 115.700 0.161 0.000 2.544 165 S HA 0.099 4.569 4.470 0.000 0.000 0.290 165 S C 1.638 176.296 174.600 0.097 0.000 1.276 165 S CA 0.183 58.430 58.200 0.078 0.000 1.075 165 S CB 0.293 63.526 63.200 0.055 0.000 0.849 165 S HN 0.563 nan 8.310 nan 0.000 0.494 166 A N 2.850 125.630 122.820 -0.068 0.000 2.159 166 A HA -0.224 4.096 4.320 0.000 0.000 0.222 166 A C 1.890 179.489 177.584 0.024 0.000 1.163 166 A CA 1.882 53.821 52.037 -0.162 0.000 0.664 166 A CB -0.506 18.381 19.000 -0.188 0.000 0.803 166 A HN 0.943 nan 8.150 nan 0.000 0.470 167 D N -1.648 118.788 120.400 0.060 0.000 2.349 167 D HA -0.006 4.634 4.640 0.000 0.000 0.215 167 D C 1.284 177.647 176.300 0.104 0.000 1.016 167 D CA 0.678 54.716 54.000 0.064 0.000 0.870 167 D CB -0.081 40.734 40.800 0.026 0.000 0.917 167 D HN 0.281 nan 8.370 nan 0.000 0.524 168 K N -0.622 119.895 120.400 0.196 0.000 2.404 168 K HA 0.160 4.480 4.320 0.000 0.000 0.194 168 K C -0.658 176.051 176.600 0.181 0.000 1.023 168 K CA -0.096 56.286 56.287 0.158 0.000 1.094 168 K CB 0.173 32.767 32.500 0.156 0.000 0.841 168 K HN 0.023 nan 8.250 nan 0.000 0.523 169 W N 0.548 121.819 121.300 -0.048 0.000 2.671 169 W HA 0.368 5.028 4.660 -0.000 0.000 0.360 169 W C -0.277 176.201 176.519 -0.069 0.000 1.128 169 W CA -0.808 56.505 57.345 -0.052 0.000 1.184 169 W CB 0.606 30.040 29.460 -0.044 0.000 1.415 169 W HN -0.083 nan 8.180 nan 0.000 0.604 170 Q N 0.594 120.474 119.800 0.134 0.000 2.439 170 Q HA -0.243 4.097 4.340 0.000 0.000 0.361 170 Q C -0.557 175.429 176.000 -0.022 0.000 1.408 170 Q CA 0.625 56.419 55.803 -0.015 0.000 1.052 170 Q CB -0.790 27.958 28.738 0.017 0.000 1.233 170 Q HN 0.437 nan 8.270 nan 0.000 0.347 171 E N 2.738 122.927 120.200 -0.018 0.000 1.996 171 E HA 0.133 4.483 4.350 0.000 0.000 0.280 171 E C -1.899 174.752 176.600 0.084 0.000 1.092 171 E CA -1.744 54.672 56.400 0.027 0.000 0.862 171 E CB 0.627 30.337 29.700 0.017 0.000 1.066 171 E HN 0.251 nan 8.360 nan 0.000 0.396 172 P HA -0.056 nan 4.420 nan 0.000 0.264 172 P C 0.103 177.530 177.300 0.211 0.000 1.183 172 P CA 0.290 63.465 63.100 0.125 0.000 0.763 172 P CB 0.624 32.392 31.700 0.112 0.000 0.807 173 I N 3.233 123.950 120.570 0.245 0.000 2.849 173 I HA -0.155 4.015 4.170 0.000 0.000 0.288 173 I C 1.699 177.850 176.117 0.057 0.000 1.156 173 I CA 0.610 62.006 61.300 0.161 0.000 1.394 173 I CB -0.610 37.440 38.000 0.084 0.000 1.462 173 I HN 0.554 nan 8.210 nan 0.000 0.587 174 H N 3.430 122.489 119.070 -0.020 0.000 2.348 174 H HA 0.163 4.719 4.556 0.000 0.000 0.313 174 H C 1.108 176.409 175.328 -0.045 0.000 1.051 174 H CA 0.529 56.578 56.048 0.002 0.000 1.420 174 H CB 0.376 30.158 29.762 0.034 0.000 1.484 174 H HN 0.502 nan 8.280 nan 0.000 0.609 175 S N 1.105 116.845 115.700 0.068 0.000 2.537 175 S HA -0.116 4.354 4.470 0.000 0.000 0.280 175 S C 1.285 175.805 174.600 -0.134 0.000 1.335 175 S CA 0.462 58.660 58.200 -0.004 0.000 1.025 175 S CB 0.447 63.685 63.200 0.062 0.000 0.836 175 S HN 0.461 nan 8.310 nan 0.000 0.523 176 K N 0.293 120.587 120.400 -0.177 0.000 2.365 176 K HA -0.020 4.300 4.320 0.000 0.000 0.199 176 K C -0.860 175.335 176.600 -0.675 0.000 1.045 176 K CA 0.962 57.007 56.287 -0.402 0.000 0.962 176 K CB 0.083 32.219 32.500 -0.606 0.000 0.759 176 K HN 0.593 nan 8.250 nan 0.000 0.469 177 Y N 0.254 120.513 120.300 -0.068 0.000 2.373 177 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 177 Y C -0.526 175.338 175.900 -0.060 0.000 0.979 177 Y CA -1.472 56.571 58.100 -0.095 0.000 1.080 177 Y CB 1.417 39.876 38.460 -0.001 0.000 1.190 177 Y HN -0.185 nan 8.280 nan 0.000 0.446 178 I N 4.981 125.561 120.570 0.018 0.000 2.359 178 I HA 0.322 4.492 4.170 0.000 0.000 0.284 178 I C -0.421 175.833 176.117 0.228 0.000 1.018 178 I CA -0.853 60.529 61.300 0.136 0.000 1.173 178 I CB 0.811 38.859 38.000 0.080 0.000 1.326 178 I HN 0.288 nan 8.210 nan 0.000 0.462 179 V N 7.395 127.478 119.914 0.282 0.000 2.472 179 V HA 0.521 4.641 4.120 0.000 0.000 0.290 179 V C 0.182 176.376 176.094 0.166 0.000 1.037 179 V CA -0.604 61.861 62.300 0.275 0.000 0.908 179 V CB 2.297 34.346 31.823 0.376 0.000 0.985 179 V HN 0.420 nan 8.190 nan 0.000 0.454 180 L N 5.805 127.087 121.223 0.099 0.000 2.406 180 L HA 0.665 5.005 4.340 0.000 0.000 0.272 180 L C -1.209 175.630 176.870 -0.051 0.000 0.980 180 L CA -0.338 54.422 54.840 -0.135 0.000 0.831 180 L CB 1.714 43.721 42.059 -0.087 0.000 1.253 180 L HN 0.726 nan 8.230 nan 0.000 0.406 181 F N 0.495 120.438 119.950 -0.012 0.000 2.569 181 F HA 0.988 5.515 4.527 0.000 0.000 0.312 181 F C 0.094 175.757 175.800 -0.228 0.000 1.109 181 F CA -0.818 57.153 58.000 -0.048 0.000 0.919 181 F CB 1.919 40.931 39.000 0.019 0.000 1.211 181 F HN 0.487 nan 8.300 nan 0.000 0.446 182 G N 0.407 109.199 108.800 -0.012 0.000 2.489 182 G HA2 0.487 4.447 3.960 0.000 0.000 0.305 182 G HA3 0.487 4.447 3.960 0.000 0.000 0.305 182 G C -1.449 173.511 174.900 0.100 0.000 1.311 182 G CA -0.946 44.086 45.100 -0.113 0.000 0.813 182 G HN 0.776 nan 8.290 nan 0.000 0.480 183 S N -0.150 115.617 115.700 0.113 0.000 2.580 183 S HA 0.409 4.879 4.470 0.000 0.000 0.261 183 S C 1.013 175.723 174.600 0.183 0.000 1.366 183 S CA 0.478 58.808 58.200 0.216 0.000 0.996 183 S CB 0.513 63.803 63.200 0.149 0.000 0.902 183 S HN 1.230 nan 8.310 nan 0.000 0.566 184 T N -1.472 113.180 114.554 0.164 0.000 2.913 184 T HA 0.503 4.853 4.350 0.000 0.000 0.297 184 T C 1.396 176.142 174.700 0.077 0.000 1.029 184 T CA -0.198 61.966 62.100 0.107 0.000 1.104 184 T CB 0.578 69.491 68.868 0.074 0.000 0.964 184 T HN 1.363 nan 8.240 nan 0.000 0.532 185 G N 1.335 110.169 108.800 0.058 0.000 2.216 185 G HA2 -0.278 3.682 3.960 0.000 0.000 0.269 185 G HA3 -0.278 3.682 3.960 0.000 0.000 0.269 185 G C 1.212 176.137 174.900 0.040 0.000 0.981 185 G CA 0.630 45.755 45.100 0.043 0.000 0.658 185 G HN 1.476 nan 8.290 nan 0.000 0.539 186 A N -0.616 122.232 122.820 0.048 0.000 1.865 186 A HA 0.388 4.708 4.320 0.000 0.000 0.217 186 A C 2.616 180.212 177.584 0.020 0.000 1.191 186 A CA 2.810 54.871 52.037 0.041 0.000 0.623 186 A CB -0.440 18.584 19.000 0.039 0.000 0.826 186 A HN 2.414 nan 8.150 nan 0.000 0.444 187 G N -2.372 106.430 108.800 0.003 0.000 2.731 187 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 187 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 187 G C 0.654 175.525 174.900 -0.048 0.000 0.989 187 G CA 0.553 45.641 45.100 -0.019 0.000 0.871 187 G HN 0.356 nan 8.290 nan 0.000 0.591 188 K N 0.275 120.652 120.400 -0.040 0.000 1.981 188 K HA -0.171 4.149 4.320 0.000 0.000 0.228 188 K C 2.578 179.127 176.600 -0.085 0.000 1.050 188 K CA 2.441 58.693 56.287 -0.058 0.000 1.001 188 K CB -0.649 31.843 32.500 -0.014 0.000 0.738 188 K HN 0.257 nan 8.250 nan 0.000 0.447 189 T N 0.955 115.466 114.554 -0.073 0.000 2.493 189 T HA -0.251 4.099 4.350 0.000 0.000 0.256 189 T C 1.998 176.593 174.700 -0.174 0.000 1.195 189 T CA 2.590 64.621 62.100 -0.116 0.000 1.183 189 T CB -0.955 67.855 68.868 -0.097 0.000 0.863 189 T HN 0.381 nan 8.240 nan 0.000 0.418 190 T N 1.636 116.106 114.554 -0.140 0.000 2.714 190 T HA -0.188 4.162 4.350 0.000 0.000 0.268 190 T C 2.174 176.760 174.700 -0.189 0.000 1.036 190 T CA 1.915 63.926 62.100 -0.149 0.000 1.148 190 T CB -0.879 67.940 68.868 -0.082 0.000 0.856 190 T HN 0.483 nan 8.240 nan 0.000 0.462 191 T N 1.883 116.329 114.554 -0.179 0.000 2.737 191 T HA 0.092 4.442 4.350 0.000 0.000 0.265 191 T C 1.971 176.489 174.700 -0.302 0.000 1.038 191 T CA 0.663 62.629 62.100 -0.223 0.000 1.144 191 T CB -0.434 68.310 68.868 -0.207 0.000 0.866 191 T HN 0.236 nan 8.240 nan 0.000 0.434 192 L N 0.632 121.693 121.223 -0.271 0.000 2.013 192 L HA -0.219 4.121 4.340 0.000 0.000 0.212 192 L C 2.934 179.557 176.870 -0.411 0.000 1.073 192 L CA 1.466 56.134 54.840 -0.286 0.000 0.753 192 L CB -0.727 41.250 42.059 -0.136 0.000 0.890 192 L HN 0.286 nan 8.230 nan 0.000 0.432 193 A N 0.341 122.884 122.820 -0.463 0.000 1.852 193 A HA -0.328 3.992 4.320 0.000 0.000 0.217 193 A C 2.197 179.534 177.584 -0.411 0.000 1.215 193 A CA 2.441 54.078 52.037 -0.667 0.000 0.641 193 A CB -0.703 17.839 19.000 -0.762 0.000 0.838 193 A HN 0.374 nan 8.150 nan 0.000 0.450 194 K N -1.109 119.113 120.400 -0.296 0.000 2.032 194 K HA -0.225 4.095 4.320 0.000 0.000 0.218 194 K C 1.880 178.292 176.600 -0.312 0.000 1.054 194 K CA 1.717 57.870 56.287 -0.224 0.000 0.941 194 K CB -0.567 31.817 32.500 -0.194 0.000 0.720 194 K HN 0.304 nan 8.250 nan 0.000 0.449 195 L N 0.686 121.638 121.223 -0.452 0.000 2.043 195 L HA -0.218 4.122 4.340 0.000 0.000 0.212 195 L C 2.364 178.821 176.870 -0.689 0.000 1.075 195 L CA 1.980 56.483 54.840 -0.562 0.000 0.752 195 L CB -0.827 40.841 42.059 -0.652 0.000 0.891 195 L HN 0.249 nan 8.230 nan 0.000 0.432 196 A N -1.405 120.825 122.820 -0.984 0.000 1.929 196 A HA -0.007 4.313 4.320 0.000 0.000 0.216 196 A C 2.431 179.798 177.584 -0.362 0.000 1.176 196 A CA 1.347 52.679 52.037 -1.175 0.000 0.628 196 A CB -0.795 17.604 19.000 -1.003 0.000 0.816 196 A HN 0.399 nan 8.150 nan 0.000 0.444 197 A N 0.032 122.737 122.820 -0.192 0.000 1.933 197 A HA -0.032 4.288 4.320 0.000 0.000 0.218 197 A C 1.936 179.488 177.584 -0.053 0.000 1.175 197 A CA 1.561 53.583 52.037 -0.024 0.000 0.628 197 A CB -0.415 18.615 19.000 0.050 0.000 0.814 197 A HN 0.402 nan 8.150 nan 0.000 0.444 198 I N -0.633 119.879 120.570 -0.097 0.000 2.353 198 I HA -0.090 4.080 4.170 0.000 0.000 0.248 198 I C 2.479 178.579 176.117 -0.028 0.000 1.119 198 I CA 1.541 62.805 61.300 -0.060 0.000 1.417 198 I CB -1.444 36.520 38.000 -0.059 0.000 1.078 198 I HN 0.296 nan 8.210 nan 0.000 0.421 199 S N 0.005 115.710 115.700 0.009 0.000 2.481 199 S HA -0.063 4.407 4.470 0.000 0.000 0.231 199 S C 1.831 176.473 174.600 0.069 0.000 0.996 199 S CA 0.894 59.173 58.200 0.132 0.000 0.942 199 S CB 0.023 63.470 63.200 0.413 0.000 0.768 199 S HN 0.400 nan 8.310 nan 0.000 0.520 200 M N -0.066 119.547 119.600 0.021 0.000 2.530 200 M HA 0.228 4.708 4.480 0.000 0.000 0.245 200 M C 1.520 177.785 176.300 -0.058 0.000 1.198 200 M CA 0.904 56.211 55.300 0.010 0.000 1.225 200 M CB -0.225 32.400 32.600 0.042 0.000 1.232 200 M HN 0.207 nan 8.290 nan 0.000 0.494 201 L N 0.257 121.445 121.223 -0.058 0.000 2.127 201 L HA -0.191 4.149 4.340 0.000 0.000 0.211 201 L C 1.771 178.488 176.870 -0.255 0.000 1.089 201 L CA 1.500 56.285 54.840 -0.092 0.000 0.757 201 L CB -0.606 41.430 42.059 -0.037 0.000 0.899 201 L HN 0.484 nan 8.230 nan 0.000 0.434 202 E N -0.578 119.461 120.200 -0.268 0.000 2.228 202 E HA -0.016 4.334 4.350 0.000 0.000 0.197 202 E C 1.886 178.235 176.600 -0.419 0.000 0.909 202 E CA 0.064 56.272 56.400 -0.320 0.000 0.911 202 E CB 0.270 29.896 29.700 -0.122 0.000 0.887 202 E HN 0.270 nan 8.360 nan 0.000 0.481 203 K N 0.264 120.533 120.400 -0.219 0.000 2.418 203 K HA 0.035 4.355 4.320 0.000 0.000 0.195 203 K C -0.560 176.023 176.600 -0.029 0.000 1.035 203 K CA 0.265 56.506 56.287 -0.078 0.000 1.003 203 K CB 0.170 32.690 32.500 0.033 0.000 0.793 203 K HN 0.194 nan 8.250 nan 0.000 0.494 204 H N 1.064 120.140 119.070 0.011 0.000 2.794 204 H HA -0.112 4.444 4.556 0.000 0.000 0.334 204 H C -0.838 174.463 175.328 -0.044 0.000 1.154 204 H CA 0.623 56.664 56.048 -0.011 0.000 1.129 204 H CB -1.183 28.570 29.762 -0.014 0.000 1.600 204 H HN 0.111 nan 8.280 nan 0.000 0.410 205 K N 1.529 121.939 120.400 0.017 0.000 2.427 205 K HA 0.305 4.625 4.320 0.000 0.000 0.252 205 K C 0.447 177.009 176.600 -0.065 0.000 0.931 205 K CA -0.930 55.305 56.287 -0.086 0.000 0.793 205 K CB 2.085 34.446 32.500 -0.233 0.000 1.211 205 K HN 0.183 nan 8.250 nan 0.000 0.426 206 K N 2.561 122.898 120.400 -0.104 0.000 2.405 206 K HA 0.049 4.369 4.320 0.000 0.000 0.276 206 K C 0.303 176.965 176.600 0.103 0.000 1.099 206 K CA 0.091 56.334 56.287 -0.073 0.000 1.120 206 K CB -0.047 32.278 32.500 -0.293 0.000 0.877 206 K HN 0.280 nan 8.250 nan 0.000 0.472 207 I N 2.264 122.923 120.570 0.148 0.000 2.499 207 I HA 0.459 4.629 4.170 0.000 0.000 0.296 207 I C 0.349 176.433 176.117 -0.056 0.000 0.992 207 I CA -0.545 60.796 61.300 0.069 0.000 1.297 207 I CB 1.197 39.209 38.000 0.019 0.000 1.410 207 I HN 0.724 nan 8.210 nan 0.000 0.507 208 A N 5.127 127.663 122.820 -0.473 0.000 2.589 208 A HA 0.768 5.088 4.320 0.000 0.000 0.296 208 A C -1.524 175.548 177.584 -0.853 0.000 1.062 208 A CA -0.449 51.057 52.037 -0.884 0.000 0.686 208 A CB 1.100 19.037 19.000 -1.772 0.000 1.282 208 A HN 0.362 nan 8.150 nan 0.000 0.404 209 F N 0.162 119.874 119.950 -0.396 0.000 2.557 209 F HA 0.861 5.388 4.527 0.000 0.000 0.336 209 F C 0.245 175.954 175.800 -0.151 0.000 1.058 209 F CA -0.895 57.008 58.000 -0.161 0.000 0.988 209 F CB 1.886 40.867 39.000 -0.031 0.000 1.275 209 F HN 0.409 nan 8.300 nan 0.000 0.488 210 I N 0.532 121.246 120.570 0.239 0.000 2.685 210 I HA 0.229 4.399 4.170 0.000 0.000 0.289 210 I C -1.280 174.943 176.117 0.177 0.000 1.292 210 I CA -0.467 60.942 61.300 0.182 0.000 1.050 210 I CB 2.384 40.474 38.000 0.150 0.000 1.301 210 I HN 0.424 nan 8.210 nan 0.000 0.425 211 T N 2.763 117.393 114.554 0.126 0.000 2.895 211 T HA 0.454 4.804 4.350 0.000 0.000 0.283 211 T C 0.383 175.109 174.700 0.044 0.000 1.014 211 T CA -0.405 61.735 62.100 0.066 0.000 1.037 211 T CB 2.050 70.922 68.868 0.008 0.000 1.006 211 T HN 0.671 nan 8.240 nan 0.000 0.468 212 T N 0.242 114.808 114.554 0.020 0.000 3.130 212 T HA 0.108 4.458 4.350 0.000 0.000 0.288 212 T C 0.131 174.806 174.700 -0.042 0.000 0.936 212 T CA -0.291 61.800 62.100 -0.017 0.000 0.897 212 T CB 0.239 69.115 68.868 0.013 0.000 1.178 212 T HN 0.582 nan 8.240 nan 0.000 0.543 213 D N 2.090 122.474 120.400 -0.028 0.000 2.508 213 D HA 0.154 4.794 4.640 0.000 0.000 0.224 213 D C 0.775 177.046 176.300 -0.049 0.000 1.171 213 D CA 0.297 54.291 54.000 -0.010 0.000 1.006 213 D CB 0.968 41.773 40.800 0.009 0.000 1.073 213 D HN 0.109 nan 8.370 nan 0.000 0.513 214 T N 2.280 116.798 114.554 -0.059 0.000 2.818 214 T HA -0.129 4.221 4.350 0.000 0.000 0.246 214 T C 1.502 176.235 174.700 0.056 0.000 1.036 214 T CA 0.378 62.427 62.100 -0.084 0.000 1.160 214 T CB -0.545 68.260 68.868 -0.105 0.000 0.869 214 T HN 0.441 nan 8.240 nan 0.000 0.419 215 Y N 2.318 122.601 120.300 -0.029 0.000 2.038 215 Y HA -0.213 4.337 4.550 0.000 0.000 0.266 215 Y C 1.297 177.189 175.900 -0.014 0.000 1.220 215 Y CA 1.563 59.654 58.100 -0.014 0.000 1.107 215 Y CB -0.054 38.383 38.460 -0.040 0.000 0.932 215 Y HN -0.065 nan 8.280 nan 0.000 0.500 216 R N 2.450 123.019 120.500 0.115 0.000 2.404 216 R HA 0.053 4.393 4.340 0.000 0.000 0.315 216 R C -0.322 175.966 176.300 -0.021 0.000 1.032 216 R CA 0.101 56.220 56.100 0.031 0.000 0.992 216 R CB -0.984 29.355 30.300 0.064 0.000 0.959 216 R HN 0.513 nan 8.270 nan 0.000 0.428 217 I N 1.555 122.090 120.570 -0.058 0.000 2.845 217 I HA -0.068 4.102 4.170 0.000 0.000 0.290 217 I C 0.988 177.095 176.117 -0.018 0.000 1.202 217 I CA 0.838 62.112 61.300 -0.044 0.000 1.406 217 I CB 0.020 37.988 38.000 -0.054 0.000 1.383 217 I HN 0.766 nan 8.210 nan 0.000 0.549 218 A N 3.370 126.185 122.820 -0.008 0.000 2.899 218 A HA -0.225 4.095 4.320 0.000 0.000 0.257 218 A C 1.731 179.313 177.584 -0.003 0.000 1.335 218 A CA 1.158 53.194 52.037 -0.001 0.000 0.924 218 A CB -1.911 17.088 19.000 -0.002 0.000 1.105 218 A HN 1.492 nan 8.150 nan 0.000 0.765 219 A N -0.707 122.110 122.820 -0.005 0.000 1.855 219 A HA 0.130 4.450 4.320 0.000 0.000 0.215 219 A C 2.124 179.698 177.584 -0.017 0.000 1.191 219 A CA 2.181 54.213 52.037 -0.009 0.000 0.613 219 A CB -0.874 18.125 19.000 -0.002 0.000 0.829 219 A HN 1.301 nan 8.150 nan 0.000 0.442 220 V N 0.381 120.286 119.914 -0.016 0.000 2.278 220 V HA -0.361 3.759 4.120 0.000 0.000 0.251 220 V C 2.391 178.478 176.094 -0.012 0.000 1.062 220 V CA 2.499 64.788 62.300 -0.018 0.000 1.038 220 V CB -1.077 30.741 31.823 -0.008 0.000 0.646 220 V HN 0.651 nan 8.190 nan 0.000 0.447 221 E N -0.507 119.693 120.200 0.000 0.000 2.147 221 E HA -0.303 4.047 4.350 0.000 0.000 0.199 221 E C 2.295 178.892 176.600 -0.005 0.000 1.005 221 E CA 1.660 58.062 56.400 0.004 0.000 0.810 221 E CB -0.151 29.554 29.700 0.008 0.000 0.736 221 E HN 0.711 nan 8.360 nan 0.000 0.460 222 Q N 0.283 120.076 119.800 -0.013 0.000 1.889 222 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 222 Q C 2.370 178.352 176.000 -0.029 0.000 0.988 222 Q CA 1.134 56.928 55.803 -0.015 0.000 0.861 222 Q CB -0.414 28.312 28.738 -0.020 0.000 0.922 222 Q HN 0.188 nan 8.270 nan 0.000 0.425 223 L N 1.635 122.810 121.223 -0.080 0.000 2.171 223 L HA -0.280 4.060 4.340 0.000 0.000 0.216 223 L C 2.208 178.986 176.870 -0.153 0.000 1.084 223 L CA 1.827 56.558 54.840 -0.181 0.000 0.771 223 L CB -0.415 41.496 42.059 -0.246 0.000 0.890 223 L HN 0.141 nan 8.230 nan 0.000 0.437 224 K N -0.624 119.736 120.400 -0.067 0.000 2.057 224 K HA -0.166 4.154 4.320 0.000 0.000 0.207 224 K C 2.169 178.775 176.600 0.010 0.000 1.049 224 K CA 1.932 58.208 56.287 -0.018 0.000 0.931 224 K CB -0.588 31.919 32.500 0.011 0.000 0.714 224 K HN 0.679 nan 8.250 nan 0.000 0.440 225 T N -1.475 113.086 114.554 0.010 0.000 2.746 225 T HA -0.196 4.154 4.350 0.000 0.000 0.267 225 T C 2.056 176.760 174.700 0.005 0.000 1.039 225 T CA 1.212 63.317 62.100 0.008 0.000 1.142 225 T CB -0.694 68.173 68.868 -0.002 0.000 0.866 225 T HN 0.239 nan 8.240 nan 0.000 0.444 226 Y N 2.440 122.682 120.300 -0.095 0.000 2.128 226 Y HA 0.043 4.593 4.550 0.000 0.000 0.284 226 Y C 2.839 178.705 175.900 -0.057 0.000 1.154 226 Y CA 1.131 59.169 58.100 -0.104 0.000 1.149 226 Y CB -1.030 37.314 38.460 -0.194 0.000 0.976 226 Y HN 0.346 nan 8.280 nan 0.000 0.505 227 A N -0.294 122.627 122.820 0.169 0.000 2.125 227 A HA -0.170 4.150 4.320 0.000 0.000 0.219 227 A C 2.027 179.724 177.584 0.189 0.000 1.156 227 A CA 1.801 54.000 52.037 0.270 0.000 0.671 227 A CB -0.546 18.593 19.000 0.232 0.000 0.794 227 A HN 0.653 nan 8.150 nan 0.000 0.459 228 E N -0.692 119.560 120.200 0.088 0.000 2.340 228 E HA 0.096 4.446 4.350 0.000 0.000 0.194 228 E C 1.450 178.054 176.600 0.007 0.000 0.996 228 E CA 0.213 56.645 56.400 0.054 0.000 0.869 228 E CB 0.004 29.724 29.700 0.033 0.000 0.835 228 E HN 0.633 nan 8.360 nan 0.000 0.493 229 L N 0.241 121.426 121.223 -0.063 0.000 2.446 229 L HA 0.025 4.365 4.340 0.000 0.000 0.219 229 L C 1.850 178.655 176.870 -0.108 0.000 1.116 229 L CA 0.175 54.933 54.840 -0.136 0.000 0.844 229 L CB 0.184 42.068 42.059 -0.292 0.000 0.970 229 L HN 0.096 nan 8.230 nan 0.000 0.457 230 L N -0.406 120.810 121.223 -0.012 0.000 2.640 230 L HA 0.153 4.493 4.340 0.000 0.000 0.230 230 L C 0.824 177.775 176.870 0.135 0.000 1.123 230 L CA 0.549 55.455 54.840 0.109 0.000 0.900 230 L CB -0.074 42.199 42.059 0.358 0.000 1.146 230 L HN 0.180 nan 8.230 nan 0.000 0.484 231 Q N -0.971 118.895 119.800 0.110 0.000 2.481 231 Q HA -0.195 4.145 4.340 0.000 0.000 0.272 231 Q C 0.099 176.190 176.000 0.151 0.000 1.157 231 Q CA 1.021 56.890 55.803 0.109 0.000 0.935 231 Q CB -2.289 26.497 28.738 0.080 0.000 1.338 231 Q HN 0.524 nan 8.270 nan 0.000 0.494 232 A N 0.821 123.765 122.820 0.207 0.000 2.356 232 A HA 0.860 5.180 4.320 0.000 0.000 0.323 232 A C -2.240 175.488 177.584 0.239 0.000 1.119 232 A CA -1.363 50.805 52.037 0.218 0.000 0.790 232 A CB 1.353 20.471 19.000 0.197 0.000 1.273 232 A HN -0.010 nan 8.150 nan 0.000 0.452 233 P HA 0.441 nan 4.420 nan 0.000 0.277 233 P C -0.881 176.557 177.300 0.230 0.000 1.240 233 P CA -0.192 63.043 63.100 0.224 0.000 0.798 233 P CB 1.241 33.124 31.700 0.305 0.000 0.979 234 L N 1.616 122.992 121.223 0.255 0.000 2.298 234 L HA 0.668 5.008 4.340 0.000 0.000 0.268 234 L C -0.400 176.635 176.870 0.275 0.000 1.010 234 L CA -0.317 54.669 54.840 0.245 0.000 0.812 234 L CB 1.241 43.401 42.059 0.168 0.000 1.331 234 L HN 0.296 nan 8.230 nan 0.000 0.450 235 E N 1.280 121.618 120.200 0.230 0.000 2.593 235 E HA 0.237 4.587 4.350 0.000 0.000 0.362 235 E C -1.681 175.014 176.600 0.158 0.000 0.962 235 E CA -0.200 56.333 56.400 0.221 0.000 0.760 235 E CB 1.542 31.452 29.700 0.350 0.000 1.521 235 E HN 0.340 nan 8.360 nan 0.000 0.384 236 V N 2.093 122.085 119.914 0.129 0.000 2.649 236 V HA 0.356 4.476 4.120 0.000 0.000 0.292 236 V C 0.433 176.591 176.094 0.107 0.000 1.055 236 V CA -0.222 62.124 62.300 0.077 0.000 1.023 236 V CB 1.193 33.065 31.823 0.083 0.000 0.992 236 V HN 0.710 nan 8.190 nan 0.000 0.480 237 C N 3.944 123.249 119.300 0.009 0.000 2.626 237 C HA 0.583 5.043 4.460 0.000 0.000 0.310 237 C C 0.015 174.980 174.990 -0.041 0.000 1.191 237 C CA -0.604 58.482 59.018 0.113 0.000 1.517 237 C CB 1.307 29.169 27.740 0.203 0.000 2.102 237 C HN 0.903 nan 8.230 nan 0.000 0.479 238 Y N 0.368 120.715 120.300 0.079 0.000 2.471 238 Y HA 0.254 4.804 4.550 0.000 0.000 0.249 238 Y C 1.315 177.246 175.900 0.051 0.000 1.116 238 Y CA -0.011 58.127 58.100 0.062 0.000 1.240 238 Y CB 0.350 38.841 38.460 0.052 0.000 1.251 238 Y HN 0.758 nan 8.280 nan 0.000 0.527 239 T N -3.036 111.644 114.554 0.210 0.000 2.956 239 T HA 0.255 4.605 4.350 0.000 0.000 0.312 239 T C 0.546 175.316 174.700 0.117 0.000 1.151 239 T CA -0.985 61.192 62.100 0.128 0.000 1.024 239 T CB 2.264 71.197 68.868 0.108 0.000 1.140 239 T HN 0.200 nan 8.240 nan 0.000 0.473 240 K N 1.041 121.481 120.400 0.067 0.000 2.218 240 K HA -0.232 4.088 4.320 0.000 0.000 0.205 240 K C 1.249 177.932 176.600 0.139 0.000 1.046 240 K CA 1.861 58.194 56.287 0.076 0.000 0.933 240 K CB -0.263 32.239 32.500 0.004 0.000 0.728 240 K HN 0.565 nan 8.250 nan 0.000 0.454 241 E N 1.570 121.827 120.200 0.095 0.000 2.031 241 E HA -0.141 4.209 4.350 0.000 0.000 0.193 241 E C 1.907 178.558 176.600 0.086 0.000 0.994 241 E CA 1.653 58.099 56.400 0.076 0.000 0.800 241 E CB -0.124 29.606 29.700 0.050 0.000 0.752 241 E HN 0.455 nan 8.360 nan 0.000 0.447 242 E N -0.471 119.793 120.200 0.108 0.000 2.209 242 E HA -0.184 4.166 4.350 0.000 0.000 0.196 242 E C 1.743 178.410 176.600 0.112 0.000 0.993 242 E CA 0.650 57.114 56.400 0.106 0.000 0.819 242 E CB -0.169 29.623 29.700 0.154 0.000 0.745 242 E HN 0.214 nan 8.360 nan 0.000 0.477 243 F N 1.823 121.776 119.950 0.006 0.000 2.074 243 F HA -0.188 4.339 4.527 0.000 0.000 0.293 243 F C 2.511 178.284 175.800 -0.046 0.000 1.116 243 F CA 1.482 59.469 58.000 -0.022 0.000 1.212 243 F CB -0.286 38.681 39.000 -0.054 0.000 0.998 243 F HN -0.150 nan 8.300 nan 0.000 0.471 244 Q N 0.785 120.620 119.800 0.058 0.000 2.029 244 Q HA -0.304 4.036 4.340 0.000 0.000 0.209 244 Q C 2.257 178.169 176.000 -0.146 0.000 0.999 244 Q CA 2.633 58.401 55.803 -0.058 0.000 0.857 244 Q CB -0.641 28.124 28.738 0.044 0.000 0.926 244 Q HN 0.609 nan 8.270 nan 0.000 0.415 245 Q N -1.141 118.610 119.800 -0.083 0.000 2.077 245 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 245 Q C 1.941 177.851 176.000 -0.150 0.000 0.989 245 Q CA 1.700 57.449 55.803 -0.089 0.000 0.853 245 Q CB -0.361 28.346 28.738 -0.051 0.000 0.907 245 Q HN 0.500 nan 8.270 nan 0.000 0.418 246 A N 0.713 123.428 122.820 -0.175 0.000 2.121 246 A HA -0.158 4.162 4.320 0.000 0.000 0.218 246 A C 1.862 179.326 177.584 -0.200 0.000 1.154 246 A CA 1.200 53.115 52.037 -0.203 0.000 0.679 246 A CB -0.258 18.681 19.000 -0.101 0.000 0.795 246 A HN 0.178 nan 8.150 nan 0.000 0.458 247 K N -0.356 119.839 120.400 -0.341 0.000 2.459 247 K HA -0.009 4.311 4.320 0.000 0.000 0.193 247 K C 1.125 177.679 176.600 -0.075 0.000 1.030 247 K CA 1.023 57.093 56.287 -0.361 0.000 1.026 247 K CB 0.024 32.052 32.500 -0.786 0.000 0.809 247 K HN 0.608 nan 8.250 nan 0.000 0.504 248 E N -0.400 119.751 120.200 -0.081 0.000 2.465 248 E HA -0.015 4.335 4.350 0.000 0.000 0.209 248 E C 0.777 177.349 176.600 -0.048 0.000 0.951 248 E CA -0.087 56.308 56.400 -0.009 0.000 0.997 248 E CB 0.340 30.021 29.700 -0.031 0.000 1.025 248 E HN 0.061 nan 8.360 nan 0.000 0.500 249 L N 0.256 121.366 121.223 -0.188 0.000 2.675 249 L HA 0.102 4.442 4.340 0.000 0.000 0.239 249 L C -0.125 176.400 176.870 -0.575 0.000 1.151 249 L CA 1.028 55.643 54.840 -0.375 0.000 0.905 249 L CB 0.086 41.827 42.059 -0.530 0.000 1.057 249 L HN 0.001 nan 8.230 nan 0.000 0.435 250 F N -2.761 117.198 119.950 0.014 0.000 2.856 250 F HA 0.231 4.758 4.527 0.000 0.000 0.333 250 F C 1.822 177.712 175.800 0.149 0.000 1.200 250 F CA -0.333 57.678 58.000 0.019 0.000 1.128 250 F CB -0.582 38.321 39.000 -0.163 0.000 1.172 250 F HN -0.139 nan 8.300 nan 0.000 0.511 251 S N -0.239 115.614 115.700 0.256 0.000 2.447 251 S HA -0.108 4.362 4.470 0.000 0.000 0.233 251 S C 1.764 176.453 174.600 0.149 0.000 1.006 251 S CA 1.037 59.345 58.200 0.181 0.000 0.957 251 S CB -0.042 63.227 63.200 0.116 0.000 0.773 251 S HN 0.314 nan 8.310 nan 0.000 0.507 252 E N 0.117 120.444 120.200 0.213 0.000 2.481 252 E HA 0.089 4.439 4.350 0.000 0.000 0.195 252 E C -0.383 176.241 176.600 0.041 0.000 1.047 252 E CA 0.277 56.739 56.400 0.103 0.000 0.867 252 E CB 0.046 29.782 29.700 0.060 0.000 0.858 252 E HN 0.533 nan 8.360 nan 0.000 0.513 253 Y N 1.012 121.312 120.300 0.001 0.000 2.326 253 Y HA 0.068 4.618 4.550 0.000 0.000 0.324 253 Y C 1.640 177.439 175.900 -0.168 0.000 1.291 253 Y CA -0.533 57.524 58.100 -0.072 0.000 1.348 253 Y CB 0.698 39.114 38.460 -0.072 0.000 1.294 253 Y HN -0.176 nan 8.280 nan 0.000 0.525 254 D N -0.713 119.628 120.400 -0.098 0.000 2.144 254 D HA -0.027 4.613 4.640 0.000 0.000 0.207 254 D C -0.179 175.978 176.300 -0.238 0.000 0.970 254 D CA 1.343 55.178 54.000 -0.274 0.000 0.853 254 D CB 0.077 40.579 40.800 -0.497 0.000 1.007 254 D HN 0.598 nan 8.370 nan 0.000 0.469 255 H N -1.053 117.866 119.070 -0.252 0.000 2.747 255 H HA 0.576 5.132 4.556 0.000 0.000 0.371 255 H C -0.995 173.961 175.328 -0.621 0.000 1.161 255 H CA -1.021 54.737 56.048 -0.484 0.000 1.167 255 H CB 2.776 32.214 29.762 -0.540 0.000 1.732 255 H HN -0.288 nan 8.280 nan 0.000 0.544 256 V N 2.826 122.391 119.914 -0.582 0.000 2.525 256 V HA 0.209 4.329 4.120 0.000 0.000 0.299 256 V C -1.089 174.685 176.094 -0.534 0.000 1.034 256 V CA -0.792 61.205 62.300 -0.505 0.000 0.863 256 V CB 1.103 32.873 31.823 -0.088 0.000 0.999 256 V HN 0.533 nan 8.190 nan 0.000 0.423 257 F N 3.601 123.467 119.950 -0.141 0.000 2.391 257 F HA 0.552 5.079 4.527 0.000 0.000 0.359 257 F C 0.247 176.131 175.800 0.140 0.000 1.122 257 F CA -0.710 57.292 58.000 0.003 0.000 1.120 257 F CB 1.525 40.509 39.000 -0.026 0.000 1.142 257 F HN 0.182 nan 8.300 nan 0.000 0.483 258 V N 3.065 123.144 119.914 0.276 0.000 2.370 258 V HA 0.238 4.358 4.120 0.000 0.000 0.283 258 V C -0.506 175.717 176.094 0.213 0.000 1.023 258 V CA -0.637 61.816 62.300 0.254 0.000 0.857 258 V CB 1.499 33.488 31.823 0.277 0.000 0.985 258 V HN 0.549 nan 8.190 nan 0.000 0.443 259 D N 3.543 124.045 120.400 0.170 0.000 2.193 259 D HA 0.584 5.224 4.640 0.000 0.000 0.244 259 D C 0.194 176.556 176.300 0.104 0.000 1.064 259 D CA -0.007 54.055 54.000 0.104 0.000 0.845 259 D CB 1.797 42.619 40.800 0.036 0.000 1.148 259 D HN 0.716 nan 8.370 nan 0.000 0.464 260 T N 0.040 114.666 114.554 0.121 0.000 2.905 260 T HA 0.817 5.167 4.350 0.000 0.000 0.283 260 T C 0.221 174.992 174.700 0.119 0.000 1.031 260 T CA -0.894 61.284 62.100 0.130 0.000 1.002 260 T CB 1.131 70.127 68.868 0.212 0.000 1.200 260 T HN 0.372 nan 8.240 nan 0.000 0.560 261 A N -0.264 122.621 122.820 0.108 0.000 2.366 261 A HA 0.642 4.962 4.320 0.000 0.000 0.249 261 A C 0.786 178.441 177.584 0.118 0.000 1.084 261 A CA -0.273 51.807 52.037 0.073 0.000 0.794 261 A CB -0.514 18.486 19.000 0.000 0.000 1.034 261 A HN 1.326 nan 8.150 nan 0.000 0.491 262 G N 1.507 110.340 108.800 0.055 0.000 2.504 262 G HA2 0.519 4.479 3.960 0.000 0.000 0.326 262 G HA3 0.519 4.479 3.960 0.000 0.000 0.326 262 G C -0.019 174.810 174.900 -0.118 0.000 1.073 262 G CA -0.527 44.624 45.100 0.086 0.000 1.030 262 G HN 0.533 nan 8.290 nan 0.000 0.448 263 R N 1.437 121.766 120.500 -0.286 0.000 2.856 263 R HA 0.347 4.687 4.340 0.000 0.000 0.258 263 R C -0.331 175.637 176.300 -0.554 0.000 1.066 263 R CA -1.256 54.338 56.100 -0.843 0.000 1.045 263 R CB 0.904 30.231 30.300 -1.623 0.000 1.178 263 R HN 0.487 nan 8.270 nan 0.000 0.499 264 N N 1.813 120.218 118.700 -0.492 0.000 3.124 264 N HA 0.028 4.768 4.740 0.000 0.000 0.284 264 N C -0.031 175.441 175.510 -0.063 0.000 1.209 264 N CA -0.087 52.891 53.050 -0.120 0.000 1.149 264 N CB -0.326 38.136 38.487 -0.041 0.000 1.434 264 N HN 0.368 nan 8.380 nan 0.000 0.529 265 F N 0.685 120.665 119.950 0.051 0.000 2.667 265 F HA -0.089 4.438 4.527 0.000 0.000 0.295 265 F C 2.143 177.938 175.800 -0.007 0.000 1.185 265 F CA 0.600 58.609 58.000 0.016 0.000 1.479 265 F CB 0.020 39.021 39.000 0.003 0.000 1.116 265 F HN 0.363 nan 8.300 nan 0.000 0.606 266 K N 0.642 121.135 120.400 0.154 0.000 2.366 266 K HA -0.123 4.197 4.320 0.000 0.000 0.198 266 K C 0.150 176.773 176.600 0.040 0.000 1.044 266 K CA 0.452 56.802 56.287 0.105 0.000 0.973 266 K CB -0.004 32.561 32.500 0.109 0.000 0.767 266 K HN 0.192 nan 8.250 nan 0.000 0.475 267 D N 0.830 121.249 120.400 0.031 0.000 2.317 267 D HA 0.080 4.720 4.640 0.000 0.000 0.234 267 D C -1.623 174.624 176.300 -0.087 0.000 1.112 267 D CA -2.504 51.476 54.000 -0.033 0.000 0.840 267 D CB 1.585 42.364 40.800 -0.035 0.000 1.078 267 D HN -0.066 nan 8.370 nan 0.000 0.486 268 P HA -0.223 nan 4.420 nan 0.000 0.226 268 P C 1.162 178.346 177.300 -0.193 0.000 1.146 268 P CA 0.785 63.805 63.100 -0.133 0.000 0.773 268 P CB 0.250 31.882 31.700 -0.113 0.000 0.772 269 Q N -0.368 119.254 119.800 -0.298 0.000 2.135 269 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 269 Q C 1.344 177.032 176.000 -0.520 0.000 0.981 269 Q CA 1.576 57.102 55.803 -0.461 0.000 0.856 269 Q CB -0.362 27.958 28.738 -0.696 0.000 0.902 269 Q HN 0.261 nan 8.270 nan 0.000 0.425 270 Y N -0.764 119.406 120.300 -0.217 0.000 2.517 270 Y HA 0.023 4.573 4.550 0.000 0.000 0.281 270 Y C 1.696 177.493 175.900 -0.172 0.000 1.125 270 Y CA 0.015 57.953 58.100 -0.270 0.000 1.283 270 Y CB 0.204 38.352 38.460 -0.522 0.000 1.042 270 Y HN 0.116 nan 8.280 nan 0.000 0.547 271 I N 0.112 120.657 120.570 -0.041 0.000 2.493 271 I HA -0.221 3.949 4.170 0.000 0.000 0.254 271 I C 1.692 177.779 176.117 -0.049 0.000 1.160 271 I CA 1.158 62.416 61.300 -0.071 0.000 1.445 271 I CB -0.431 37.458 38.000 -0.186 0.000 1.086 271 I HN 0.157 nan 8.210 nan 0.000 0.433 272 D N 0.141 120.500 120.400 -0.067 0.000 2.110 272 D HA -0.191 4.449 4.640 0.000 0.000 0.202 272 D C 1.983 178.265 176.300 -0.028 0.000 0.975 272 D CA 0.934 54.901 54.000 -0.056 0.000 0.839 272 D CB -0.376 40.373 40.800 -0.086 0.000 0.996 272 D HN 0.430 nan 8.370 nan 0.000 0.464 273 E N 0.190 120.374 120.200 -0.027 0.000 2.333 273 E HA -0.197 4.153 4.350 0.000 0.000 0.200 273 E C 1.890 178.498 176.600 0.014 0.000 1.010 273 E CA 0.477 56.880 56.400 0.004 0.000 0.841 273 E CB 0.056 29.792 29.700 0.061 0.000 0.757 273 E HN 0.072 nan 8.360 nan 0.000 0.508 274 L N 0.693 121.941 121.223 0.043 0.000 2.145 274 L HA 0.011 4.351 4.340 0.000 0.000 0.201 274 L C 1.908 178.807 176.870 0.047 0.000 1.075 274 L CA 1.472 56.346 54.840 0.057 0.000 0.773 274 L CB -0.031 42.110 42.059 0.137 0.000 0.936 274 L HN -0.120 nan 8.230 nan 0.000 0.451 275 K N -0.665 119.798 120.400 0.105 0.000 2.288 275 K HA -0.088 4.233 4.320 0.000 0.000 0.201 275 K C 1.455 178.062 176.600 0.012 0.000 1.048 275 K CA 0.602 56.984 56.287 0.158 0.000 0.956 275 K CB 0.046 32.615 32.500 0.115 0.000 0.746 275 K HN 0.209 nan 8.250 nan 0.000 0.461 276 E N 0.392 120.576 120.200 -0.028 0.000 2.489 276 E HA 0.006 4.356 4.350 0.000 0.000 0.193 276 E C 0.635 177.180 176.600 -0.092 0.000 1.057 276 E CA 0.551 56.923 56.400 -0.046 0.000 0.866 276 E CB 0.487 30.169 29.700 -0.030 0.000 0.916 276 E HN 0.205 nan 8.360 nan 0.000 0.500 277 T N -0.327 114.122 114.554 -0.175 0.000 3.286 277 T HA 0.291 4.641 4.350 0.000 0.000 0.237 277 T C 0.994 175.347 174.700 -0.578 0.000 0.969 277 T CA -0.140 61.792 62.100 -0.280 0.000 1.298 277 T CB 0.450 69.159 68.868 -0.265 0.000 1.053 277 T HN -0.026 nan 8.240 nan 0.000 0.402 278 I N 4.381 124.481 120.570 -0.784 0.000 2.352 278 I HA 0.187 4.357 4.170 0.000 0.000 0.290 278 I C -1.411 174.206 176.117 -0.833 0.000 1.036 278 I CA -2.070 58.528 61.300 -1.170 0.000 1.336 278 I CB 1.679 38.880 38.000 -1.332 0.000 1.407 278 I HN 0.153 nan 8.210 nan 0.000 0.497 279 P HA -0.099 nan 4.420 nan 0.000 0.229 279 P C 0.322 177.613 177.300 -0.015 0.000 1.160 279 P CA 0.592 63.598 63.100 -0.157 0.000 0.777 279 P CB 0.073 31.755 31.700 -0.029 0.000 0.814 280 F N 0.276 120.220 119.950 -0.011 0.000 3.027 280 F HA -0.190 4.337 4.527 0.000 0.000 0.276 280 F C 0.859 176.675 175.800 0.026 0.000 0.967 280 F CA 0.248 58.254 58.000 0.010 0.000 0.929 280 F CB -2.420 36.567 39.000 -0.022 0.000 0.873 280 F HN 0.151 nan 8.300 nan 0.000 0.787 281 E N 0.136 120.430 120.200 0.157 0.000 2.280 281 E HA 0.468 4.818 4.350 0.000 0.000 0.264 281 E C 1.232 177.910 176.600 0.131 0.000 1.064 281 E CA 0.192 56.667 56.400 0.125 0.000 0.900 281 E CB 1.238 30.991 29.700 0.090 0.000 1.123 281 E HN 0.187 nan 8.360 nan 0.000 0.418 282 S N 2.595 118.357 115.700 0.104 0.000 2.469 282 S HA -0.405 4.065 4.470 0.000 0.000 0.309 282 S C 1.794 176.467 174.600 0.121 0.000 1.209 282 S CA 3.068 61.326 58.200 0.097 0.000 1.281 282 S CB -1.925 61.324 63.200 0.081 0.000 1.265 282 S HN 0.848 nan 8.310 nan 0.000 0.452 283 S N 1.921 117.713 115.700 0.154 0.000 2.584 283 S HA 0.184 4.654 4.470 0.000 0.000 0.240 283 S C 0.729 175.482 174.600 0.254 0.000 0.975 283 S CA 0.371 58.689 58.200 0.196 0.000 0.949 283 S CB -1.018 62.337 63.200 0.259 0.000 0.761 283 S HN 0.614 nan 8.310 nan 0.000 0.536 284 I N 1.102 121.813 120.570 0.235 0.000 2.612 284 I HA 0.322 4.492 4.170 0.000 0.000 0.295 284 I C 0.259 176.480 176.117 0.174 0.000 1.011 284 I CA -0.478 60.972 61.300 0.251 0.000 1.326 284 I CB 1.304 39.455 38.000 0.252 0.000 1.427 284 I HN 0.185 nan 8.210 nan 0.000 0.537 285 Q N 3.776 123.676 119.800 0.166 0.000 2.394 285 Q HA 0.334 4.674 4.340 0.000 0.000 0.261 285 Q C -1.448 174.565 176.000 0.023 0.000 1.023 285 Q CA -0.404 55.425 55.803 0.044 0.000 0.720 285 Q CB 1.445 30.243 28.738 0.100 0.000 1.241 285 Q HN 0.701 nan 8.270 nan 0.000 0.483 286 S N 3.603 119.248 115.700 -0.091 0.000 2.475 286 S HA 0.525 4.995 4.470 0.000 0.000 0.281 286 S C -0.944 173.333 174.600 -0.538 0.000 1.198 286 S CA -0.289 57.879 58.200 -0.053 0.000 1.063 286 S CB 0.358 63.717 63.200 0.264 0.000 0.972 286 S HN 0.417 nan 8.310 nan 0.000 0.486 287 F N 2.304 121.986 119.950 -0.447 0.000 2.477 287 F HA 0.433 4.960 4.527 0.000 0.000 0.335 287 F C -0.287 174.968 175.800 -0.909 0.000 1.130 287 F CA -0.990 56.700 58.000 -0.517 0.000 0.948 287 F CB 1.235 40.063 39.000 -0.286 0.000 1.154 287 F HN 0.335 nan 8.300 nan 0.000 0.439 288 L N 5.266 126.078 121.223 -0.685 0.000 2.260 288 L HA 0.567 4.907 4.340 0.000 0.000 0.289 288 L C -0.840 175.762 176.870 -0.446 0.000 1.057 288 L CA -0.342 54.053 54.840 -0.742 0.000 0.811 288 L CB 0.831 42.469 42.059 -0.701 0.000 1.184 288 L HN 0.362 nan 8.230 nan 0.000 0.429 289 V N 7.214 126.893 119.914 -0.391 0.000 2.364 289 V HA 0.433 4.553 4.120 0.000 0.000 0.272 289 V C 0.176 176.163 176.094 -0.179 0.000 1.036 289 V CA -0.389 61.758 62.300 -0.255 0.000 0.880 289 V CB 0.926 32.641 31.823 -0.180 0.000 0.991 289 V HN 0.632 nan 8.190 nan 0.000 0.460 290 L N 3.490 124.600 121.223 -0.188 0.000 2.354 290 L HA 0.672 5.012 4.340 0.000 0.000 0.264 290 L C 0.063 177.004 176.870 0.117 0.000 1.008 290 L CA -0.577 54.252 54.840 -0.019 0.000 0.819 290 L CB 2.238 44.314 42.059 0.028 0.000 1.339 290 L HN 0.579 nan 8.230 nan 0.000 0.420 291 S N 0.234 116.026 115.700 0.153 0.000 2.585 291 S HA 0.542 5.012 4.470 0.000 0.000 0.277 291 S C 0.805 175.523 174.600 0.197 0.000 1.241 291 S CA 0.106 58.401 58.200 0.159 0.000 1.041 291 S CB 1.791 65.051 63.200 0.100 0.000 0.987 291 S HN 0.725 nan 8.310 nan 0.000 0.512 292 A N 3.238 126.153 122.820 0.158 0.000 2.206 292 A HA 0.130 4.450 4.320 0.000 0.000 0.211 292 A C 1.854 179.475 177.584 0.061 0.000 1.158 292 A CA 1.086 53.172 52.037 0.082 0.000 0.761 292 A CB -0.920 18.118 19.000 0.062 0.000 0.801 292 A HN 0.827 nan 8.150 nan 0.000 0.473 293 T N 0.510 115.107 114.554 0.072 0.000 3.085 293 T HA 0.303 4.653 4.350 0.000 0.000 0.263 293 T C 0.964 175.699 174.700 0.058 0.000 1.127 293 T CA 0.688 62.822 62.100 0.057 0.000 1.103 293 T CB -0.375 68.525 68.868 0.053 0.000 0.921 293 T HN 0.529 nan 8.240 nan 0.000 0.510 294 A N 1.675 124.539 122.820 0.074 0.000 2.388 294 A HA 0.427 4.747 4.320 0.000 0.000 0.257 294 A C 0.146 177.773 177.584 0.071 0.000 1.095 294 A CA -0.481 51.601 52.037 0.074 0.000 0.791 294 A CB 0.336 19.393 19.000 0.094 0.000 1.029 294 A HN 0.369 nan 8.150 nan 0.000 0.489 295 K N 1.188 121.622 120.400 0.058 0.000 2.350 295 K HA 0.073 4.393 4.320 0.000 0.000 0.279 295 K C 0.442 177.085 176.600 0.072 0.000 1.027 295 K CA -0.045 56.279 56.287 0.062 0.000 0.969 295 K CB 0.462 32.980 32.500 0.030 0.000 0.954 295 K HN 0.748 nan 8.250 nan 0.000 0.474 296 Y N 2.725 123.021 120.300 -0.007 0.000 2.097 296 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 296 Y C 2.038 177.914 175.900 -0.040 0.000 1.152 296 Y CA 2.014 60.109 58.100 -0.008 0.000 1.136 296 Y CB -0.127 38.334 38.460 0.001 0.000 0.975 296 Y HN 0.724 nan 8.280 nan 0.000 0.498 297 E N 0.530 120.563 120.200 -0.278 0.000 2.187 297 E HA -0.213 4.137 4.350 0.000 0.000 0.199 297 E C 1.644 177.927 176.600 -0.528 0.000 1.004 297 E CA 1.900 58.030 56.400 -0.451 0.000 0.813 297 E CB -0.404 29.169 29.700 -0.211 0.000 0.736 297 E HN 0.618 nan 8.360 nan 0.000 0.468 298 D N -1.126 119.106 120.400 -0.281 0.000 2.085 298 D HA -0.071 4.569 4.640 0.000 0.000 0.199 298 D C 1.919 178.143 176.300 -0.126 0.000 0.981 298 D CA 1.077 54.971 54.000 -0.178 0.000 0.834 298 D CB -0.211 40.561 40.800 -0.047 0.000 0.992 298 D HN 0.183 nan 8.370 nan 0.000 0.457 299 M N 0.290 119.842 119.600 -0.079 0.000 2.195 299 M HA -0.199 4.281 4.480 0.000 0.000 0.260 299 M C 2.094 178.376 176.300 -0.031 0.000 1.066 299 M CA 1.215 56.517 55.300 0.004 0.000 1.089 299 M CB -0.151 32.490 32.600 0.069 0.000 1.377 299 M HN -0.045 nan 8.290 nan 0.000 0.411 300 K N -0.153 120.101 120.400 -0.243 0.000 2.057 300 K HA -0.186 4.134 4.320 0.000 0.000 0.207 300 K C 1.484 178.113 176.600 0.049 0.000 1.049 300 K CA 1.502 57.671 56.287 -0.196 0.000 0.931 300 K CB -0.158 32.025 32.500 -0.528 0.000 0.714 300 K HN 0.534 nan 8.250 nan 0.000 0.440 301 H N -0.747 118.284 119.070 -0.064 0.000 2.545 301 H HA -0.004 4.552 4.556 0.000 0.000 0.282 301 H C 1.687 177.040 175.328 0.043 0.000 1.020 301 H CA 0.578 56.620 56.048 -0.010 0.000 1.243 301 H CB 0.242 29.997 29.762 -0.012 0.000 1.377 301 H HN 0.216 nan 8.280 nan 0.000 0.581 302 I N -0.717 119.974 120.570 0.201 0.000 2.729 302 I HA -0.142 4.028 4.170 0.000 0.000 0.256 302 I C 2.049 178.346 176.117 0.300 0.000 1.115 302 I CA 0.214 61.658 61.300 0.240 0.000 1.446 302 I CB 0.236 38.398 38.000 0.269 0.000 1.176 302 I HN 0.006 nan 8.210 nan 0.000 0.446 303 V N 1.430 121.494 119.914 0.249 0.000 2.546 303 V HA -0.304 3.816 4.120 0.000 0.000 0.254 303 V C 2.380 178.601 176.094 0.213 0.000 1.076 303 V CA 1.787 64.239 62.300 0.252 0.000 1.087 303 V CB -0.758 31.193 31.823 0.213 0.000 0.674 303 V HN 0.328 nan 8.190 nan 0.000 0.470 304 K N 0.225 120.720 120.400 0.158 0.000 2.007 304 K HA -0.005 4.315 4.320 0.000 0.000 0.206 304 K C 2.164 178.807 176.600 0.072 0.000 1.047 304 K CA 0.983 57.329 56.287 0.098 0.000 0.937 304 K CB -0.378 32.161 32.500 0.065 0.000 0.718 304 K HN 0.336 nan 8.250 nan 0.000 0.438 305 R N -0.487 120.043 120.500 0.050 0.000 2.316 305 R HA -0.108 4.232 4.340 0.000 0.000 0.232 305 R C 0.754 176.971 176.300 -0.139 0.000 1.137 305 R CA 0.858 56.923 56.100 -0.059 0.000 1.012 305 R CB -0.262 29.980 30.300 -0.098 0.000 0.859 305 R HN 0.121 nan 8.270 nan 0.000 0.474 306 F N 0.076 120.017 119.950 -0.014 0.000 2.668 306 F HA 0.081 4.608 4.527 0.000 0.000 0.297 306 F C 1.735 177.474 175.800 -0.101 0.000 1.124 306 F CA -0.129 57.829 58.000 -0.071 0.000 1.353 306 F CB 0.408 39.370 39.000 -0.062 0.000 0.992 306 F HN -0.040 nan 8.300 nan 0.000 0.524 307 S N -1.672 114.065 115.700 0.061 0.000 2.470 307 S HA -0.108 4.362 4.470 0.000 0.000 0.225 307 S C 1.914 176.489 174.600 -0.042 0.000 1.006 307 S CA 0.792 58.996 58.200 0.006 0.000 0.934 307 S CB -0.599 62.603 63.200 0.003 0.000 0.778 307 S HN 0.302 nan 8.310 nan 0.000 0.517 308 S N 0.649 116.313 115.700 -0.061 0.000 2.650 308 S HA 0.294 4.764 4.470 0.000 0.000 0.219 308 S C 0.263 174.775 174.600 -0.146 0.000 0.960 308 S CA -0.089 58.058 58.200 -0.088 0.000 0.925 308 S CB -0.203 62.948 63.200 -0.081 0.000 0.775 308 S HN 0.507 nan 8.310 nan 0.000 0.525 309 V N 3.031 122.835 119.914 -0.184 0.000 2.443 309 V HA 0.491 4.611 4.120 0.000 0.000 0.293 309 V C -2.762 173.115 176.094 -0.361 0.000 1.021 309 V CA -2.497 59.563 62.300 -0.400 0.000 0.848 309 V CB 1.863 33.391 31.823 -0.492 0.000 0.998 309 V HN 0.124 nan 8.190 nan 0.000 0.424 310 P HA 0.067 nan 4.420 nan 0.000 0.259 310 P C -0.466 176.694 177.300 -0.233 0.000 1.211 310 P CA 0.413 63.359 63.100 -0.255 0.000 0.810 310 P CB 0.734 32.323 31.700 -0.184 0.000 0.815 311 V N 5.163 124.947 119.914 -0.217 0.000 2.370 311 V HA 0.099 4.219 4.120 0.000 0.000 0.279 311 V C 1.431 177.314 176.094 -0.353 0.000 1.029 311 V CA -0.210 61.932 62.300 -0.264 0.000 0.870 311 V CB 0.880 32.498 31.823 -0.343 0.000 0.984 311 V HN 0.343 nan 8.190 nan 0.000 0.451 312 N N 2.644 121.090 118.700 -0.423 0.000 2.132 312 N HA 0.005 4.745 4.740 0.000 0.000 0.187 312 N C 0.579 175.788 175.510 -0.502 0.000 1.038 312 N CA 1.028 53.808 53.050 -0.451 0.000 0.846 312 N CB 0.147 38.311 38.487 -0.538 0.000 1.012 312 N HN 0.642 nan 8.380 nan 0.000 0.429 313 Q N -1.468 117.937 119.800 -0.659 0.000 2.605 313 Q HA 0.329 4.669 4.340 0.000 0.000 0.296 313 Q C -1.231 174.518 176.000 -0.418 0.000 1.056 313 Q CA -0.628 54.904 55.803 -0.452 0.000 0.778 313 Q CB 1.342 29.971 28.738 -0.181 0.000 1.497 313 Q HN 0.130 nan 8.270 nan 0.000 0.443 314 Y N -0.091 120.050 120.300 -0.266 0.000 2.545 314 Y HA 0.598 5.148 4.550 0.000 0.000 0.324 314 Y C 0.154 175.898 175.900 -0.260 0.000 1.220 314 Y CA -0.666 57.200 58.100 -0.390 0.000 1.290 314 Y CB 1.182 39.292 38.460 -0.583 0.000 1.355 314 Y HN 0.371 nan 8.280 nan 0.000 0.516 315 I N 1.783 122.216 120.570 -0.228 0.000 2.637 315 I HA 0.146 4.317 4.170 0.000 0.000 0.285 315 I C -1.790 174.121 176.117 -0.343 0.000 1.222 315 I CA -0.327 60.885 61.300 -0.148 0.000 1.067 315 I CB 1.203 39.159 38.000 -0.074 0.000 1.279 315 I HN 0.296 nan 8.210 nan 0.000 0.441 316 F N 3.891 123.841 119.950 -0.000 0.000 2.436 316 F HA 0.576 5.103 4.527 0.000 0.000 0.340 316 F C 0.775 176.583 175.800 0.014 0.000 1.113 316 F CA -0.529 57.460 58.000 -0.020 0.000 1.022 316 F CB 2.120 41.087 39.000 -0.054 0.000 1.128 316 F HN 0.323 nan 8.300 nan 0.000 0.466 317 T N -0.478 114.188 114.554 0.186 0.000 2.942 317 T HA 0.492 4.842 4.350 0.000 0.000 0.289 317 T C -0.455 174.311 174.700 0.111 0.000 1.044 317 T CA -0.806 61.362 62.100 0.113 0.000 1.023 317 T CB 1.525 70.423 68.868 0.050 0.000 1.123 317 T HN 0.683 nan 8.240 nan 0.000 0.512 318 K N 0.975 121.423 120.400 0.081 0.000 3.200 318 K HA -0.122 4.198 4.320 0.000 0.000 0.272 318 K C 1.119 177.761 176.600 0.071 0.000 1.150 318 K CA 0.835 57.162 56.287 0.067 0.000 0.801 318 K CB -2.150 30.386 32.500 0.060 0.000 1.269 318 K HN 0.795 nan 8.250 nan 0.000 0.500 319 I N -1.640 118.979 120.570 0.082 0.000 2.830 319 I HA -0.150 4.020 4.170 0.000 0.000 0.263 319 I C 1.785 177.932 176.117 0.051 0.000 1.230 319 I CA 1.476 62.821 61.300 0.076 0.000 1.480 319 I CB -0.279 37.781 38.000 0.100 0.000 1.095 319 I HN 0.214 nan 8.210 nan 0.000 0.455 320 D N 1.254 121.682 120.400 0.047 0.000 2.355 320 D HA -0.200 4.440 4.640 0.000 0.000 0.218 320 D C 1.580 177.896 176.300 0.028 0.000 1.004 320 D CA 0.594 54.615 54.000 0.033 0.000 0.880 320 D CB 0.071 40.890 40.800 0.032 0.000 0.911 320 D HN 0.673 nan 8.370 nan 0.000 0.528 321 E N -0.161 120.058 120.200 0.032 0.000 2.490 321 E HA 0.025 4.375 4.350 0.000 0.000 0.209 321 E C -0.024 176.592 176.600 0.026 0.000 0.971 321 E CA -0.059 56.358 56.400 0.028 0.000 0.988 321 E CB 0.847 30.566 29.700 0.031 0.000 1.029 321 E HN -0.004 nan 8.360 nan 0.000 0.496 322 T N -1.204 113.367 114.554 0.027 0.000 2.929 322 T HA 0.161 4.511 4.350 0.000 0.000 0.284 322 T C 0.992 175.698 174.700 0.010 0.000 1.014 322 T CA -0.318 61.794 62.100 0.021 0.000 1.051 322 T CB 1.719 70.602 68.868 0.026 0.000 1.028 322 T HN -0.118 nan 8.240 nan 0.000 0.485 323 T N 2.373 116.930 114.554 0.005 0.000 2.821 323 T HA 0.073 4.423 4.350 0.000 0.000 0.267 323 T C 0.789 175.481 174.700 -0.014 0.000 1.046 323 T CA 1.295 63.393 62.100 -0.004 0.000 1.139 323 T CB -0.168 68.698 68.868 -0.004 0.000 0.871 323 T HN 0.798 nan 8.240 nan 0.000 0.454 324 S N -0.753 114.938 115.700 -0.015 0.000 2.638 324 S HA 0.568 5.038 4.470 0.000 0.000 0.274 324 S C -0.508 174.076 174.600 -0.026 0.000 1.157 324 S CA -0.930 57.251 58.200 -0.032 0.000 0.826 324 S CB 1.119 64.293 63.200 -0.042 0.000 1.139 324 S HN -0.056 nan 8.310 nan 0.000 0.474 325 L N 1.314 122.510 121.223 -0.046 0.000 2.857 325 L HA 0.350 4.690 4.340 0.000 0.000 0.249 325 L C 2.087 178.972 176.870 0.025 0.000 1.172 325 L CA 0.775 55.608 54.840 -0.013 0.000 0.980 325 L CB -0.756 41.273 42.059 -0.050 0.000 1.299 325 L HN 1.086 nan 8.230 nan 0.000 0.535 326 G N 0.934 109.722 108.800 -0.020 0.000 2.476 326 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 326 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 326 G C 1.674 176.598 174.900 0.039 0.000 1.164 326 G CA 1.389 46.478 45.100 -0.019 0.000 0.768 326 G HN 0.522 nan 8.290 nan 0.000 0.560 327 S N 0.261 115.970 115.700 0.014 0.000 2.382 327 S HA -0.098 4.372 4.470 0.000 0.000 0.228 327 S C 2.259 176.862 174.600 0.006 0.000 1.027 327 S CA 1.375 59.591 58.200 0.027 0.000 0.991 327 S CB -0.538 62.709 63.200 0.078 0.000 0.823 327 S HN 0.128 nan 8.310 nan 0.000 0.469 328 V N 1.205 121.072 119.914 -0.079 0.000 2.407 328 V HA -0.108 4.012 4.120 0.000 0.000 0.248 328 V C 2.089 178.098 176.094 -0.141 0.000 1.055 328 V CA 1.940 64.009 62.300 -0.384 0.000 1.049 328 V CB -1.060 30.434 31.823 -0.549 0.000 0.662 328 V HN 0.520 nan 8.190 nan 0.000 0.455 329 F N 1.944 121.927 119.950 0.054 0.000 2.102 329 F HA -0.177 4.350 4.527 0.000 0.000 0.298 329 F C 2.370 178.167 175.800 -0.005 0.000 1.105 329 F CA 1.883 59.971 58.000 0.147 0.000 1.239 329 F CB -0.419 38.664 39.000 0.138 0.000 0.991 329 F HN 0.201 nan 8.300 nan 0.000 0.474 330 N N 0.829 119.646 118.700 0.195 0.000 2.149 330 N HA -0.192 4.548 4.740 0.000 0.000 0.188 330 N C 1.984 177.520 175.510 0.044 0.000 1.019 330 N CA 1.583 54.618 53.050 -0.024 0.000 0.857 330 N CB -0.310 37.820 38.487 -0.596 0.000 0.997 330 N HN 0.291 nan 8.380 nan 0.000 0.426 331 I N 1.506 122.129 120.570 0.088 0.000 2.110 331 I HA -0.163 4.007 4.170 0.000 0.000 0.236 331 I C 2.459 178.569 176.117 -0.012 0.000 1.068 331 I CA 0.702 62.072 61.300 0.117 0.000 1.333 331 I CB -1.236 36.791 38.000 0.045 0.000 1.054 331 I HN 0.067 nan 8.210 nan 0.000 0.402 332 L N 0.812 121.934 121.223 -0.168 0.000 2.021 332 L HA -0.278 4.062 4.340 0.000 0.000 0.215 332 L C 2.833 179.615 176.870 -0.147 0.000 1.074 332 L CA 1.709 56.428 54.840 -0.202 0.000 0.760 332 L CB -0.711 41.140 42.059 -0.346 0.000 0.889 332 L HN 0.259 nan 8.230 nan 0.000 0.433 333 A N 0.553 123.224 122.820 -0.249 0.000 1.884 333 A HA -0.237 4.083 4.320 0.000 0.000 0.219 333 A C 1.532 179.098 177.584 -0.030 0.000 1.197 333 A CA 2.023 53.943 52.037 -0.196 0.000 0.637 333 A CB -0.698 18.213 19.000 -0.148 0.000 0.827 333 A HN 0.663 nan 8.150 nan 0.000 0.450 334 E N -0.148 120.067 120.200 0.026 0.000 2.341 334 E HA 0.486 4.836 4.350 0.000 0.000 0.279 334 E C -0.523 176.123 176.600 0.077 0.000 1.395 334 E CA -0.139 56.303 56.400 0.069 0.000 1.648 334 E CB 0.004 29.773 29.700 0.114 0.000 1.524 334 E HN 0.259 nan 8.360 nan 0.000 0.462 335 S N 0.105 115.840 115.700 0.058 0.000 2.819 335 S HA 0.336 4.806 4.470 0.000 0.000 0.299 335 S C 0.011 174.633 174.600 0.035 0.000 1.192 335 S CA -0.825 57.416 58.200 0.068 0.000 0.847 335 S CB 1.487 64.769 63.200 0.136 0.000 1.224 335 S HN 0.096 nan 8.310 nan 0.000 0.537 336 K N 0.609 121.014 120.400 0.009 0.000 2.329 336 K HA 0.414 4.734 4.320 0.000 0.000 0.198 336 K C 0.713 177.289 176.600 -0.039 0.000 1.085 336 K CA 0.342 56.621 56.287 -0.013 0.000 0.961 336 K CB -0.017 32.463 32.500 -0.033 0.000 0.971 336 K HN 0.642 nan 8.250 nan 0.000 0.502 337 I N -2.075 118.438 120.570 -0.094 0.000 2.918 337 I HA 0.588 4.758 4.170 0.000 0.000 0.316 337 I C 0.541 176.522 176.117 -0.226 0.000 1.001 337 I CA -1.006 60.188 61.300 -0.177 0.000 1.142 337 I CB 1.367 39.182 38.000 -0.308 0.000 1.356 337 I HN 0.001 nan 8.210 nan 0.000 0.524 338 G N 1.307 109.832 108.800 -0.458 0.000 3.107 338 G HA2 0.600 4.560 3.960 0.000 0.000 0.232 338 G HA3 0.600 4.560 3.960 0.000 0.000 0.232 338 G C -0.410 174.031 174.900 -0.764 0.000 1.339 338 G CA -0.368 44.066 45.100 -1.109 0.000 1.033 338 G HN 0.855 nan 8.290 nan 0.000 0.567 339 V N -1.979 117.277 119.914 -1.098 0.000 2.863 339 V HA 0.828 4.948 4.120 0.000 0.000 0.307 339 V C 0.912 176.884 176.094 -0.203 0.000 1.061 339 V CA 0.429 62.484 62.300 -0.409 0.000 1.024 339 V CB 1.415 33.067 31.823 -0.285 0.000 1.049 339 V HN 1.101 nan 8.190 nan 0.000 0.471 340 G N 1.204 109.949 108.800 -0.091 0.000 2.727 340 G HA2 0.458 4.418 3.960 0.000 0.000 0.207 340 G HA3 0.458 4.418 3.960 0.000 0.000 0.207 340 G C -0.310 174.138 174.900 -0.753 0.000 1.060 340 G CA -0.006 44.938 45.100 -0.260 0.000 0.814 340 G HN 0.576 nan 8.290 nan 0.000 0.576 341 F N -0.674 119.281 119.950 0.008 0.000 2.678 341 F HA 0.707 5.234 4.527 0.000 0.000 0.308 341 F C -0.463 175.347 175.800 0.017 0.000 1.118 341 F CA -0.891 57.098 58.000 -0.020 0.000 0.959 341 F CB 2.011 40.933 39.000 -0.130 0.000 1.305 341 F HN -0.232 nan 8.300 nan 0.000 0.443 342 M N 1.736 121.486 119.600 0.250 0.000 2.324 342 M HA 0.444 4.924 4.480 0.000 0.000 0.288 342 M C -0.889 175.499 176.300 0.147 0.000 1.097 342 M CA -0.644 54.773 55.300 0.195 0.000 0.928 342 M CB 2.888 35.616 32.600 0.213 0.000 1.648 342 M HN 0.726 nan 8.290 nan 0.000 0.460 343 T N -1.511 113.108 114.554 0.108 0.000 2.929 343 T HA 0.552 4.902 4.350 0.000 0.000 0.284 343 T C 0.167 174.909 174.700 0.070 0.000 1.014 343 T CA -0.696 61.443 62.100 0.065 0.000 1.051 343 T CB 1.003 69.885 68.868 0.023 0.000 1.028 343 T HN 0.908 nan 8.240 nan 0.000 0.485 344 N N -0.171 118.560 118.700 0.052 0.000 2.082 344 N HA 0.388 5.128 4.740 0.000 0.000 0.228 344 N C 0.453 175.983 175.510 0.034 0.000 1.341 344 N CA -0.925 52.154 53.050 0.049 0.000 0.873 344 N CB 1.114 39.633 38.487 0.053 0.000 1.137 344 N HN 0.888 nan 8.380 nan 0.000 0.505 345 G N 0.425 109.240 108.800 0.025 0.000 2.506 345 G HA2 0.125 4.085 3.960 0.000 0.000 0.292 345 G HA3 0.125 4.085 3.960 0.000 0.000 0.292 345 G C -0.481 174.425 174.900 0.010 0.000 1.425 345 G CA -0.457 44.654 45.100 0.018 0.000 0.788 345 G HN 0.024 nan 8.290 nan 0.000 0.490 346 Q N -0.430 119.375 119.800 0.009 0.000 2.389 346 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 346 Q C 0.579 176.583 176.000 0.007 0.000 0.944 346 Q CA 0.197 56.004 55.803 0.006 0.000 0.908 346 Q CB 0.222 28.965 28.738 0.008 0.000 1.002 346 Q HN 0.549 nan 8.270 nan 0.000 0.493 347 N N 1.295 120.000 118.700 0.009 0.000 2.412 347 N HA 0.088 4.828 4.740 0.000 0.000 0.254 347 N C -1.102 174.415 175.510 0.011 0.000 1.232 347 N CA -0.108 52.949 53.050 0.011 0.000 0.880 347 N CB 0.811 39.305 38.487 0.010 0.000 1.076 347 N HN -0.116 nan 8.380 nan 0.000 0.458 348 V N 3.374 123.301 119.914 0.022 0.000 2.588 348 V HA 0.296 4.416 4.120 0.000 0.000 0.304 348 V C -1.500 174.616 176.094 0.037 0.000 1.042 348 V CA -0.991 61.329 62.300 0.033 0.000 0.877 348 V CB 1.972 33.844 31.823 0.082 0.000 0.996 348 V HN 0.737 nan 8.190 nan 0.000 0.425 349 P HA 0.185 nan 4.420 nan 0.000 0.267 349 P C 0.694 177.988 177.300 -0.010 0.000 1.289 349 P CA 0.005 63.102 63.100 -0.005 0.000 0.866 349 P CB 0.919 32.609 31.700 -0.016 0.000 1.309 350 E N 1.480 121.682 120.200 0.002 0.000 2.072 350 E HA -0.198 4.152 4.350 0.000 0.000 0.218 350 E C 0.704 177.310 176.600 0.009 0.000 1.051 350 E CA 1.622 58.026 56.400 0.007 0.000 0.880 350 E CB -1.201 28.505 29.700 0.010 0.000 0.783 350 E HN 0.243 nan 8.360 nan 0.000 0.473 351 D N 0.176 120.580 120.400 0.008 0.000 2.906 351 D HA 0.068 4.708 4.640 0.000 0.000 0.237 351 D C -0.234 176.074 176.300 0.012 0.000 1.201 351 D CA 0.334 54.342 54.000 0.013 0.000 0.998 351 D CB -0.717 40.090 40.800 0.012 0.000 1.183 351 D HN 0.065 nan 8.370 nan 0.000 0.436 352 I N 0.022 120.603 120.570 0.018 0.000 2.934 352 I HA 0.387 4.557 4.170 0.000 0.000 0.306 352 I C -0.813 175.352 176.117 0.081 0.000 1.110 352 I CA -0.631 60.687 61.300 0.030 0.000 1.019 352 I CB 1.818 39.802 38.000 -0.027 0.000 1.227 352 I HN 0.070 nan 8.210 nan 0.000 0.434 353 Q N 2.610 122.495 119.800 0.142 0.000 2.776 353 Q HA 0.679 5.019 4.340 0.000 0.000 0.347 353 Q C -1.493 174.623 176.000 0.193 0.000 0.749 353 Q CA -0.989 54.904 55.803 0.151 0.000 0.866 353 Q CB 1.579 30.384 28.738 0.112 0.000 1.270 353 Q HN 0.677 nan 8.270 nan 0.000 0.512 354 T N -0.366 114.263 114.554 0.124 0.000 2.957 354 T HA 0.632 4.982 4.350 0.000 0.000 0.336 354 T C -1.670 173.087 174.700 0.096 0.000 1.462 354 T CA 0.078 62.218 62.100 0.066 0.000 1.073 354 T CB 1.763 70.608 68.868 -0.037 0.000 1.319 354 T HN 1.173 nan 8.240 nan 0.000 0.485 355 V N 0.745 120.744 119.914 0.141 0.000 3.165 355 V HA 1.026 5.146 4.120 0.000 0.000 0.309 355 V C -0.341 175.875 176.094 0.202 0.000 1.267 355 V CA -0.558 61.847 62.300 0.175 0.000 1.067 355 V CB 1.429 33.404 31.823 0.252 0.000 1.082 355 V HN 1.189 nan 8.190 nan 0.000 0.451 356 S N -1.081 114.658 115.700 0.065 0.000 2.689 356 S HA 0.736 5.206 4.470 0.000 0.000 0.306 356 S C -2.188 172.059 174.600 -0.587 0.000 1.104 356 S CA -1.467 56.621 58.200 -0.187 0.000 0.973 356 S CB 1.702 64.800 63.200 -0.169 0.000 1.121 356 S HN 0.577 nan 8.310 nan 0.000 0.523 357 P HA -0.126 nan 4.420 nan 0.000 0.212 357 P C 1.729 178.792 177.300 -0.394 0.000 1.178 357 P CA 0.683 63.000 63.100 -1.305 0.000 0.915 357 P CB -0.066 30.964 31.700 -1.117 0.000 0.788 358 L N -0.432 120.619 121.223 -0.286 0.000 2.127 358 L HA -0.058 4.282 4.340 0.000 0.000 0.211 358 L C 2.145 178.970 176.870 -0.075 0.000 1.089 358 L CA 2.320 57.082 54.840 -0.129 0.000 0.757 358 L CB -1.628 40.362 42.059 -0.116 0.000 0.899 358 L HN -0.043 nan 8.230 nan 0.000 0.434 359 G N -1.279 107.476 108.800 -0.075 0.000 2.402 359 G HA2 -0.331 3.629 3.960 0.000 0.000 0.216 359 G HA3 -0.331 3.629 3.960 0.000 0.000 0.216 359 G C 1.515 176.450 174.900 0.059 0.000 1.162 359 G CA 0.761 45.858 45.100 -0.004 0.000 0.777 359 G HN 0.467 nan 8.290 nan 0.000 0.539 360 F N 1.425 121.353 119.950 -0.037 0.000 2.102 360 F HA -0.065 4.462 4.527 0.000 0.000 0.298 360 F C 2.655 178.494 175.800 0.065 0.000 1.105 360 F CA 1.291 59.332 58.000 0.068 0.000 1.239 360 F CB -0.416 38.701 39.000 0.195 0.000 0.991 360 F HN 0.003 nan 8.300 nan 0.000 0.474 361 V N 1.205 121.066 119.914 -0.089 0.000 2.295 361 V HA -0.297 3.823 4.120 0.000 0.000 0.246 361 V C 2.482 178.471 176.094 -0.175 0.000 1.049 361 V CA 2.238 64.454 62.300 -0.141 0.000 1.024 361 V CB -0.732 31.109 31.823 0.030 0.000 0.648 361 V HN 0.270 nan 8.190 nan 0.000 0.447 362 R N -0.766 119.669 120.500 -0.109 0.000 2.261 362 R HA -0.173 4.167 4.340 0.000 0.000 0.236 362 R C 2.142 178.374 176.300 -0.113 0.000 1.141 362 R CA 1.664 57.709 56.100 -0.091 0.000 1.001 362 R CB -0.316 29.950 30.300 -0.057 0.000 0.866 362 R HN 0.509 nan 8.270 nan 0.000 0.468 363 M N 0.022 119.522 119.600 -0.167 0.000 2.466 363 M HA 0.001 4.481 4.480 0.000 0.000 0.265 363 M C 1.975 178.131 176.300 -0.240 0.000 1.122 363 M CA 0.824 56.022 55.300 -0.170 0.000 1.157 363 M CB 0.306 32.820 32.600 -0.142 0.000 1.352 363 M HN 0.175 nan 8.290 nan 0.000 0.464 364 L N 0.262 121.263 121.223 -0.370 0.000 2.056 364 L HA -0.130 4.210 4.340 0.000 0.000 0.207 364 L C 0.696 177.442 176.870 -0.206 0.000 1.078 364 L CA 0.700 55.336 54.840 -0.341 0.000 0.749 364 L CB -0.134 41.689 42.059 -0.394 0.000 0.901 364 L HN 0.329 nan 8.230 nan 0.000 0.433 365 C N 3.052 122.248 119.300 -0.173 0.000 3.260 365 C HA 0.064 4.524 4.460 0.000 0.000 0.459 365 C C 1.013 175.943 174.990 -0.100 0.000 1.044 365 C CA -0.983 57.959 59.018 -0.127 0.000 1.091 365 C CB -2.665 25.013 27.740 -0.104 0.000 1.536 365 C HN 0.415 nan 8.230 nan 0.000 0.590 366 R N 0.000 120.441 120.500 -0.098 0.000 2.786 366 R HA 0.000 4.340 4.340 0.000 0.000 0.208 366 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 366 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535