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 3hag_1_A DATA FIRST_RESID 118 DATA SEQUENCE DTAPVPDVDS RGAILRRQYN LSTSPLTSTI XXGTNLVLYA APLSSLLPLQ DATA SEQUENCE DGTNTHIMAT EASNYAQYRV VRATIRYRPL VPSAVGGYAI SISFWPQTTT DATA SEQUENCE TPTSVDMNSI TSTDVRILVQ PGIASELVIP SERLHYRNQG WRSVETSGVA DATA SEQUENCE EEEATSGLVM LCIHGSPVNS YTNTPYTGAL GLLDFALELE FRNLTPGNTN DATA SEQUENCE TRVSRYSSSA RHKLRRGPDG TAELTTTAAT RFMKDLHFTX XXXVGEVGRG DATA SEQUENCE IALTLFNLAD TLLGGLPTEL ISSAGGQLFY SRPVVSANGE PTVKLYTSVE DATA SEQUENCE NAQQDKGIAI PHDIDLGESR VVIQDYDNQH EQDRPTPSPA PSRPFSVLRA DATA SEQUENCE NDVLWLSLTA AEYDQXXXXX XTNPMYVSDT VTFVNVATGA QGVSRSLDWS DATA SEQUENCE KVTLDGRPLT TIQQYSKTFF VLPLRGKLSF WEAGTTKAGY PYNYNTTASD DATA SEQUENCE QILIENXXXH RVCISTYTTN LXXXXXSISA VGVLAPHS 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 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D C 0.000 176.302 176.300 0.003 0.000 2.045 118 D CA 0.000 54.002 54.000 0.002 0.000 0.868 118 D CB 0.000 40.802 40.800 0.003 0.000 0.688 119 T N -0.121 114.435 114.554 0.003 0.000 2.906 119 T HA 0.718 5.068 4.350 -0.001 0.000 0.302 119 T C -0.748 173.955 174.700 0.004 0.000 1.002 119 T CA -0.471 61.631 62.100 0.004 0.000 0.988 119 T CB 1.504 70.375 68.868 0.004 0.000 0.972 119 T HN 0.335 nan 8.240 nan 0.000 0.447 120 A N 6.348 129.171 122.820 0.004 0.000 2.396 120 A HA 0.609 4.928 4.320 -0.001 0.000 0.279 120 A C -1.616 175.972 177.584 0.006 0.000 1.165 120 A CA -1.167 50.872 52.037 0.005 0.000 0.824 120 A CB -0.471 18.532 19.000 0.004 0.000 1.100 120 A HN 0.818 nan 8.150 nan 0.000 0.516 121 P HA 0.229 nan 4.420 nan 0.000 0.271 121 P C 0.194 177.499 177.300 0.009 0.000 1.226 121 P CA -0.178 62.927 63.100 0.009 0.000 0.765 121 P CB 0.599 32.305 31.700 0.010 0.000 0.835 122 V N 2.111 122.031 119.914 0.009 0.000 2.625 122 V HA -0.048 4.071 4.120 -0.001 0.000 0.305 122 V C -1.275 174.824 176.094 0.009 0.000 1.055 122 V CA -0.587 61.718 62.300 0.009 0.000 1.209 122 V CB -0.817 31.012 31.823 0.010 0.000 0.877 122 V HN 0.422 nan 8.190 nan 0.000 0.489 123 P HA -0.026 nan 4.420 nan 0.000 0.216 123 P C 0.167 177.472 177.300 0.008 0.000 1.150 123 P CA 1.435 64.539 63.100 0.007 0.000 0.843 123 P CB 0.111 31.814 31.700 0.005 0.000 0.787 124 D N -2.190 118.215 120.400 0.008 0.000 2.859 124 D HA 0.191 4.830 4.640 -0.001 0.000 0.223 124 D C -1.098 175.208 176.300 0.010 0.000 1.218 124 D CA -0.444 53.562 54.000 0.009 0.000 0.850 124 D CB 2.994 43.798 40.800 0.007 0.000 1.656 124 D HN -0.337 nan 8.370 nan 0.000 0.484 125 V N 2.874 122.796 119.914 0.014 0.000 2.802 125 V HA 0.018 4.138 4.120 -0.001 0.000 0.350 125 V C 0.925 177.027 176.094 0.014 0.000 1.233 125 V CA -0.258 62.051 62.300 0.015 0.000 1.337 125 V CB -0.068 31.768 31.823 0.021 0.000 1.497 125 V HN 0.491 nan 8.190 nan 0.000 0.616 126 D N 0.889 121.294 120.400 0.008 0.000 2.264 126 D HA -0.110 4.529 4.640 -0.001 0.000 0.208 126 D C 1.138 177.436 176.300 -0.003 0.000 0.966 126 D CA 1.103 55.105 54.000 0.002 0.000 0.864 126 D CB 0.028 40.827 40.800 -0.003 0.000 0.933 126 D HN 0.665 nan 8.370 nan 0.000 0.499 127 S N 0.038 115.738 115.700 -0.001 0.000 3.729 127 S HA 0.496 4.965 4.470 -0.001 0.000 0.235 127 S C 0.013 174.615 174.600 0.004 0.000 1.367 127 S CA -0.826 57.373 58.200 -0.002 0.000 0.907 127 S CB 0.066 63.265 63.200 -0.002 0.000 1.471 127 S HN 0.123 nan 8.310 nan 0.000 0.476 128 R N -0.049 120.454 120.500 0.005 0.000 2.633 128 R HA 0.311 4.650 4.340 -0.001 0.000 0.255 128 R C 1.080 177.394 176.300 0.022 0.000 1.106 128 R CA -0.446 55.664 56.100 0.016 0.000 0.959 128 R CB 0.912 31.227 30.300 0.024 0.000 1.259 128 R HN 0.493 nan 8.270 nan 0.000 0.453 129 G N 0.901 109.726 108.800 0.041 0.000 2.516 129 G HA2 0.034 3.994 3.960 -0.001 0.000 0.221 129 G HA3 0.034 3.994 3.960 -0.001 0.000 0.221 129 G C 0.262 175.258 174.900 0.160 0.000 1.107 129 G CA 1.396 46.549 45.100 0.088 0.000 0.747 129 G HN 0.665 nan 8.290 nan 0.000 0.567 130 A N -1.569 121.320 122.820 0.115 0.000 2.586 130 A HA 0.636 4.956 4.320 -0.001 0.000 0.290 130 A C 0.368 177.999 177.584 0.078 0.000 1.086 130 A CA -0.558 51.561 52.037 0.136 0.000 0.665 130 A CB 0.281 19.382 19.000 0.169 0.000 1.279 130 A HN -0.110 nan 8.150 nan 0.000 0.423 131 I N -0.545 120.065 120.570 0.067 0.000 2.867 131 I HA 0.171 4.340 4.170 -0.001 0.000 0.265 131 I C 0.090 176.234 176.117 0.046 0.000 1.162 131 I CA 1.333 62.670 61.300 0.062 0.000 1.471 131 I CB -0.046 38.013 38.000 0.099 0.000 1.123 131 I HN 0.653 nan 8.210 nan 0.000 0.440 132 L N 0.003 121.242 121.223 0.026 0.000 2.641 132 L HA 0.455 4.794 4.340 -0.001 0.000 0.261 132 L C -0.776 176.165 176.870 0.118 0.000 0.926 132 L CA -0.518 54.359 54.840 0.062 0.000 0.917 132 L CB 1.601 43.686 42.059 0.044 0.000 1.361 132 L HN -0.001 nan 8.230 nan 0.000 0.417 133 R N 3.841 124.389 120.500 0.080 0.000 2.445 133 R HA 0.795 5.134 4.340 -0.001 0.000 0.308 133 R C -1.011 175.311 176.300 0.038 0.000 0.961 133 R CA -0.710 55.420 56.100 0.050 0.000 0.862 133 R CB 1.112 31.418 30.300 0.011 0.000 1.144 133 R HN 0.827 nan 8.270 nan 0.000 0.447 134 R N 2.367 122.877 120.500 0.016 0.000 2.739 134 R HA 0.208 4.548 4.340 -0.001 0.000 0.271 134 R C -1.885 174.245 176.300 -0.284 0.000 1.010 134 R CA -0.653 55.369 56.100 -0.131 0.000 0.897 134 R CB 2.367 32.597 30.300 -0.116 0.000 1.236 134 R HN 0.803 nan 8.270 nan 0.000 0.466 135 Q N 2.633 122.183 119.800 -0.417 0.000 2.310 135 Q HA 0.382 4.722 4.340 -0.001 0.000 0.270 135 Q C -1.605 174.141 176.000 -0.425 0.000 1.025 135 Q CA -0.540 55.069 55.803 -0.323 0.000 0.772 135 Q CB 1.286 29.941 28.738 -0.138 0.000 1.253 135 Q HN 0.526 nan 8.270 nan 0.000 0.450 136 Y N 2.115 122.450 120.300 0.058 0.000 2.420 136 Y HA 0.460 5.010 4.550 -0.001 0.000 0.334 136 Y C -0.462 175.462 175.900 0.040 0.000 1.094 136 Y CA -0.919 57.212 58.100 0.051 0.000 1.126 136 Y CB 1.720 40.215 38.460 0.060 0.000 1.217 136 Y HN 0.629 nan 8.280 nan 0.000 0.462 137 N N 2.281 121.090 118.700 0.181 0.000 2.617 137 N HA 0.428 5.167 4.740 -0.001 0.000 0.263 137 N C -1.881 173.683 175.510 0.091 0.000 1.074 137 N CA -0.290 52.829 53.050 0.115 0.000 0.841 137 N CB 0.874 39.401 38.487 0.066 0.000 1.221 137 N HN 0.250 nan 8.380 nan 0.000 0.529 138 L N 0.925 122.195 121.223 0.079 0.000 2.333 138 L HA 0.713 5.053 4.340 -0.001 0.000 0.269 138 L C 0.273 177.176 176.870 0.055 0.000 1.010 138 L CA -0.845 53.988 54.840 -0.011 0.000 0.818 138 L CB 1.557 43.488 42.059 -0.214 0.000 1.306 138 L HN 0.502 nan 8.230 nan 0.000 0.430 139 S N -1.542 114.162 115.700 0.007 0.000 2.632 139 S HA 0.842 5.312 4.470 -0.001 0.000 0.289 139 S C -0.196 174.385 174.600 -0.032 0.000 1.115 139 S CA -0.676 57.550 58.200 0.044 0.000 0.889 139 S CB 1.741 64.953 63.200 0.021 0.000 1.116 139 S HN 0.689 nan 8.310 nan 0.000 0.486 140 T N -0.515 114.012 114.554 -0.045 0.000 2.810 140 T HA 0.594 4.943 4.350 -0.001 0.000 0.277 140 T C 0.419 175.068 174.700 -0.084 0.000 0.973 140 T CA -0.597 61.423 62.100 -0.134 0.000 0.949 140 T CB 0.413 69.105 68.868 -0.292 0.000 1.075 140 T HN 0.557 nan 8.240 nan 0.000 0.537 141 S N 2.400 118.051 115.700 -0.082 0.000 2.614 141 S HA 0.381 4.850 4.470 -0.001 0.000 0.265 141 S C -2.253 172.327 174.600 -0.033 0.000 1.303 141 S CA -0.975 57.199 58.200 -0.044 0.000 1.000 141 S CB 0.127 63.307 63.200 -0.034 0.000 0.935 141 S HN 0.702 nan 8.310 nan 0.000 0.551 142 P HA 0.039 nan 4.420 nan 0.000 0.262 142 P C -0.901 176.413 177.300 0.024 0.000 1.182 142 P CA 0.247 63.352 63.100 0.007 0.000 0.761 142 P CB 0.101 31.810 31.700 0.015 0.000 0.795 143 L N 3.566 124.820 121.223 0.051 0.000 2.326 143 L HA 0.419 4.759 4.340 -0.001 0.000 0.278 143 L C 1.269 178.186 176.870 0.078 0.000 1.092 143 L CA -0.097 54.787 54.840 0.073 0.000 0.810 143 L CB 0.760 42.886 42.059 0.112 0.000 1.153 143 L HN 0.453 nan 8.230 nan 0.000 0.439 144 T N -1.047 113.543 114.554 0.060 0.000 2.906 144 T HA 0.472 4.821 4.350 -0.001 0.000 0.295 144 T C -0.554 174.164 174.700 0.031 0.000 1.075 144 T CA -0.772 61.352 62.100 0.040 0.000 1.005 144 T CB 2.019 70.895 68.868 0.012 0.000 1.136 144 T HN 0.425 nan 8.240 nan 0.000 0.498 145 S N -0.045 115.662 115.700 0.011 0.000 2.454 145 S HA 0.556 5.026 4.470 -0.001 0.000 0.306 145 S C 0.412 175.008 174.600 -0.006 0.000 1.100 145 S CA -0.608 57.596 58.200 0.006 0.000 1.087 145 S CB 0.979 64.174 63.200 -0.007 0.000 1.019 145 S HN 0.815 nan 8.310 nan 0.000 0.480 146 T N 4.747 119.305 114.554 0.007 0.000 3.044 146 T HA 0.341 4.691 4.350 -0.001 0.000 0.260 146 T C 0.205 174.910 174.700 0.009 0.000 1.019 146 T CA -0.113 61.989 62.100 0.002 0.000 0.921 146 T CB -0.118 68.760 68.868 0.016 0.000 1.053 146 T HN 0.493 nan 8.240 nan 0.000 0.533 151 T N 1.037 115.616 114.554 0.041 0.000 2.755 151 T HA 0.067 4.417 4.350 -0.001 0.000 0.251 151 T C 1.065 175.795 174.700 0.051 0.000 1.044 151 T CA 0.815 62.946 62.100 0.052 0.000 1.154 151 T CB -0.084 68.821 68.868 0.061 0.000 0.866 151 T HN 0.433 nan 8.240 nan 0.000 0.416 152 N N 1.589 120.320 118.700 0.050 0.000 2.609 152 N HA 0.462 5.201 4.740 -0.001 0.000 0.234 152 N C -1.369 174.129 175.510 -0.020 0.000 1.001 152 N CA -0.213 52.855 53.050 0.031 0.000 0.926 152 N CB 0.759 39.321 38.487 0.125 0.000 1.130 152 N HN 0.219 nan 8.380 nan 0.000 0.510 153 L N 1.482 122.663 121.223 -0.069 0.000 2.334 153 L HA 0.547 4.887 4.340 -0.001 0.000 0.273 153 L C -0.069 176.757 176.870 -0.073 0.000 1.013 153 L CA -1.222 53.591 54.840 -0.045 0.000 0.816 153 L CB 2.060 44.110 42.059 -0.015 0.000 1.278 153 L HN 0.090 nan 8.230 nan 0.000 0.431 154 V N 3.798 123.687 119.914 -0.043 0.000 2.385 154 V HA 0.126 4.246 4.120 -0.001 0.000 0.269 154 V C 1.071 177.166 176.094 0.001 0.000 1.043 154 V CA -0.123 62.153 62.300 -0.041 0.000 0.906 154 V CB 1.300 33.080 31.823 -0.072 0.000 0.995 154 V HN 0.645 nan 8.190 nan 0.000 0.467 155 L N 4.736 125.978 121.223 0.030 0.000 2.249 155 L HA 0.207 4.546 4.340 -0.001 0.000 0.207 155 L C 0.131 177.114 176.870 0.190 0.000 1.090 155 L CA 1.200 56.091 54.840 0.086 0.000 0.802 155 L CB 0.024 42.129 42.059 0.077 0.000 0.947 155 L HN 0.663 nan 8.230 nan 0.000 0.453 156 Y N -0.375 119.940 120.300 0.026 0.000 2.480 156 Y HA 0.581 5.131 4.550 -0.001 0.000 0.329 156 Y C -1.494 174.441 175.900 0.059 0.000 1.127 156 Y CA -1.153 56.978 58.100 0.051 0.000 1.037 156 Y CB 1.427 39.945 38.460 0.097 0.000 1.320 156 Y HN -0.115 nan 8.280 nan 0.000 0.446 157 A N 3.836 126.294 122.820 -0.603 0.000 2.480 157 A HA 0.937 5.256 4.320 -0.001 0.000 0.289 157 A C -1.785 175.478 177.584 -0.535 0.000 1.044 157 A CA 0.135 51.924 52.037 -0.413 0.000 0.761 157 A CB 0.645 19.503 19.000 -0.237 0.000 1.289 157 A HN 1.586 nan 8.150 nan 0.000 0.401 158 A N 3.120 125.738 122.820 -0.336 0.000 2.569 158 A HA 1.045 5.365 4.320 -0.001 0.000 0.290 158 A C -3.295 174.314 177.584 0.040 0.000 1.136 158 A CA -1.694 50.245 52.037 -0.165 0.000 0.710 158 A CB 1.878 20.778 19.000 -0.166 0.000 1.303 158 A HN 0.519 nan 8.150 nan 0.000 0.413 159 P HA 0.422 nan 4.420 nan 0.000 0.296 159 P C -0.986 176.394 177.300 0.133 0.000 1.301 159 P CA -0.470 62.711 63.100 0.134 0.000 0.862 159 P CB 1.190 32.987 31.700 0.162 0.000 1.046 160 L N 2.887 124.233 121.223 0.205 0.000 2.485 160 L HA 0.296 4.635 4.340 -0.001 0.000 0.279 160 L C 0.469 177.446 176.870 0.179 0.000 1.124 160 L CA 1.214 56.188 54.840 0.225 0.000 0.888 160 L CB -1.061 41.202 42.059 0.339 0.000 1.217 160 L HN 0.601 nan 8.230 nan 0.000 0.464 161 S N 1.060 116.793 115.700 0.056 0.000 2.588 161 S HA 0.285 4.755 4.470 -0.001 0.000 0.269 161 S C 0.721 175.177 174.600 -0.240 0.000 1.157 161 S CA -0.098 58.046 58.200 -0.092 0.000 0.824 161 S CB 0.970 64.107 63.200 -0.106 0.000 1.126 161 S HN 0.586 nan 8.310 nan 0.000 0.464 162 S N 1.101 116.486 115.700 -0.525 0.000 2.469 162 S HA 0.044 4.514 4.470 -0.001 0.000 0.238 162 S C 0.949 175.443 174.600 -0.178 0.000 0.998 162 S CA 0.792 58.788 58.200 -0.341 0.000 0.957 162 S CB -0.817 62.162 63.200 -0.368 0.000 0.764 162 S HN 0.694 nan 8.310 nan 0.000 0.514 163 L N 1.481 122.592 121.223 -0.187 0.000 3.062 163 L HA 0.441 4.781 4.340 -0.001 0.000 0.255 163 L C -0.162 176.661 176.870 -0.078 0.000 1.274 163 L CA -0.665 54.093 54.840 -0.137 0.000 1.047 163 L CB 0.311 42.274 42.059 -0.160 0.000 1.402 163 L HN 0.242 nan 8.230 nan 0.000 0.550 164 L N 4.244 125.434 121.223 -0.055 0.000 2.660 164 L HA 0.066 4.405 4.340 -0.001 0.000 0.272 164 L C -1.871 174.999 176.870 -0.001 0.000 1.194 164 L CA -0.777 54.010 54.840 -0.089 0.000 0.945 164 L CB -0.074 41.837 42.059 -0.247 0.000 1.212 164 L HN -0.032 nan 8.230 nan 0.000 0.490 165 P HA 0.121 nan 4.420 nan 0.000 0.280 165 P C 0.174 177.513 177.300 0.064 0.000 1.386 165 P CA -0.015 63.107 63.100 0.036 0.000 0.899 165 P CB 0.528 32.236 31.700 0.014 0.000 1.098 166 L N 1.598 122.815 121.223 -0.010 0.000 2.470 166 L HA 0.193 4.533 4.340 -0.001 0.000 0.219 166 L C 1.268 178.094 176.870 -0.074 0.000 1.071 166 L CA 0.440 55.226 54.840 -0.090 0.000 0.850 166 L CB -0.202 41.737 42.059 -0.199 0.000 1.040 166 L HN 0.275 nan 8.230 nan 0.000 0.475 167 Q N 0.502 120.274 119.800 -0.047 0.000 2.274 167 Q HA 0.236 4.576 4.340 -0.001 0.000 0.260 167 Q C -1.023 174.922 176.000 -0.091 0.000 0.974 167 Q CA -0.902 54.866 55.803 -0.059 0.000 0.876 167 Q CB 2.076 30.788 28.738 -0.044 0.000 1.297 167 Q HN 0.044 nan 8.270 nan 0.000 0.446 168 D N 1.256 121.604 120.400 -0.087 0.000 2.443 168 D HA 0.249 4.889 4.640 -0.001 0.000 0.239 168 D C 0.775 176.941 176.300 -0.223 0.000 1.136 168 D CA 1.209 55.129 54.000 -0.134 0.000 0.879 168 D CB 0.836 41.600 40.800 -0.060 0.000 1.195 168 D HN 0.785 nan 8.370 nan 0.000 0.443 169 G N 2.007 110.501 108.800 -0.510 0.000 2.545 169 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 169 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 169 G C -0.576 173.965 174.900 -0.598 0.000 1.314 169 G CA -0.420 44.272 45.100 -0.680 0.000 0.906 169 G HN 0.549 nan 8.290 nan 0.000 0.563 170 T N 2.662 117.074 114.554 -0.237 0.000 2.770 170 T HA 0.703 5.052 4.350 -0.001 0.000 0.283 170 T C 0.117 174.773 174.700 -0.074 0.000 0.988 170 T CA -0.423 61.606 62.100 -0.119 0.000 0.957 170 T CB 1.070 69.941 68.868 0.005 0.000 0.930 170 T HN 0.727 nan 8.240 nan 0.000 0.443 171 N N 1.275 119.929 118.700 -0.076 0.000 3.418 171 N HA 0.594 5.334 4.740 -0.001 0.000 0.316 171 N C -1.211 174.256 175.510 -0.071 0.000 1.601 171 N CA -0.680 52.339 53.050 -0.051 0.000 0.805 171 N CB 2.079 40.549 38.487 -0.029 0.000 1.873 171 N HN 0.455 nan 8.380 nan 0.000 0.615 172 T N 0.067 114.585 114.554 -0.060 0.000 2.885 172 T HA 0.413 4.763 4.350 -0.001 0.000 0.322 172 T C -1.452 173.210 174.700 -0.062 0.000 1.387 172 T CA -0.759 61.256 62.100 -0.142 0.000 1.041 172 T CB 1.874 70.667 68.868 -0.125 0.000 1.287 172 T HN 0.635 nan 8.240 nan 0.000 0.491 173 H N 1.126 120.153 119.070 -0.071 0.000 2.985 173 H HA 0.464 5.020 4.556 -0.001 0.000 0.360 173 H C 0.931 176.214 175.328 -0.075 0.000 1.221 173 H CA -1.108 54.902 56.048 -0.064 0.000 1.121 173 H CB 0.817 30.532 29.762 -0.078 0.000 1.854 173 H HN 0.526 nan 8.280 nan 0.000 0.551 174 I N -0.749 119.887 120.570 0.111 0.000 2.264 174 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 174 I C 2.300 178.400 176.117 -0.029 0.000 1.111 174 I CA 1.587 62.936 61.300 0.082 0.000 1.382 174 I CB -1.140 36.989 38.000 0.214 0.000 1.060 174 I HN 0.657 nan 8.210 nan 0.000 0.418 175 M N 1.419 120.919 119.600 -0.166 0.000 2.229 175 M HA -0.053 4.427 4.480 -0.001 0.000 0.264 175 M C 2.284 178.437 176.300 -0.244 0.000 1.063 175 M CA 1.851 56.786 55.300 -0.609 0.000 1.114 175 M CB -0.067 32.061 32.600 -0.786 0.000 1.387 175 M HN 0.318 nan 8.290 nan 0.000 0.420 176 A N -0.154 122.479 122.820 -0.311 0.000 1.843 176 A HA -0.044 4.275 4.320 -0.001 0.000 0.213 176 A C 2.056 179.493 177.584 -0.246 0.000 1.202 176 A CA 1.837 53.645 52.037 -0.381 0.000 0.607 176 A CB -1.262 17.319 19.000 -0.699 0.000 0.847 176 A HN 0.504 nan 8.150 nan 0.000 0.445 177 T N 0.083 114.498 114.554 -0.231 0.000 2.570 177 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 177 T C 1.838 176.460 174.700 -0.131 0.000 1.071 177 T CA 2.048 64.060 62.100 -0.147 0.000 1.172 177 T CB -0.414 68.396 68.868 -0.097 0.000 0.864 177 T HN 0.601 nan 8.240 nan 0.000 0.421 178 E N 0.505 120.636 120.200 -0.114 0.000 2.070 178 E HA -0.140 4.210 4.350 -0.001 0.000 0.197 178 E C 2.402 178.810 176.600 -0.320 0.000 1.004 178 E CA 1.197 57.509 56.400 -0.147 0.000 0.805 178 E CB -0.276 29.403 29.700 -0.035 0.000 0.744 178 E HN 0.489 nan 8.360 nan 0.000 0.451 179 A N 0.173 122.783 122.820 -0.350 0.000 1.930 179 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 179 A C 2.189 179.766 177.584 -0.012 0.000 1.175 179 A CA 1.580 53.450 52.037 -0.280 0.000 0.627 179 A CB -0.776 18.427 19.000 0.339 0.000 0.815 179 A HN 0.272 nan 8.150 nan 0.000 0.443 180 S N 0.621 116.276 115.700 -0.074 0.000 2.393 180 S HA -0.315 4.155 4.470 -0.001 0.000 0.234 180 S C 1.630 176.176 174.600 -0.090 0.000 1.064 180 S CA 2.292 60.453 58.200 -0.065 0.000 1.088 180 S CB -0.805 62.337 63.200 -0.095 0.000 0.939 180 S HN 0.789 nan 8.310 nan 0.000 0.448 181 N N -0.962 117.608 118.700 -0.217 0.000 2.550 181 N HA 0.052 4.792 4.740 -0.001 0.000 0.186 181 N C -0.247 174.926 175.510 -0.561 0.000 1.110 181 N CA 0.357 53.166 53.050 -0.403 0.000 0.912 181 N CB 0.024 38.199 38.487 -0.520 0.000 0.968 181 N HN 0.479 nan 8.380 nan 0.000 0.448 182 Y N -0.792 119.528 120.300 0.034 0.000 2.519 182 Y HA 0.499 5.049 4.550 -0.001 0.000 0.324 182 Y C 1.026 177.026 175.900 0.167 0.000 1.214 182 Y CA -0.953 57.233 58.100 0.144 0.000 1.260 182 Y CB 1.093 39.740 38.460 0.312 0.000 1.311 182 Y HN -0.196 nan 8.280 nan 0.000 0.505 183 A N 0.147 123.179 122.820 0.354 0.000 1.887 183 A HA 0.121 4.440 4.320 -0.001 0.000 0.210 183 A C 0.268 178.036 177.584 0.307 0.000 1.221 183 A CA 0.508 52.691 52.037 0.243 0.000 0.635 183 A CB -0.034 19.056 19.000 0.150 0.000 0.881 183 A HN 0.753 nan 8.150 nan 0.000 0.456 184 Q N -0.607 119.399 119.800 0.344 0.000 2.312 184 Q HA 0.548 4.888 4.340 -0.001 0.000 0.263 184 Q C -1.457 174.886 176.000 0.572 0.000 0.995 184 Q CA -0.744 55.293 55.803 0.391 0.000 0.853 184 Q CB 1.844 30.720 28.738 0.229 0.000 1.300 184 Q HN 0.651 nan 8.270 nan 0.000 0.448 185 Y N -0.666 119.829 120.300 0.325 0.000 2.633 185 Y HA 0.786 5.336 4.550 -0.001 0.000 0.339 185 Y C -1.162 174.635 175.900 -0.173 0.000 1.045 185 Y CA -1.421 56.692 58.100 0.021 0.000 1.098 185 Y CB 1.712 40.091 38.460 -0.135 0.000 1.296 185 Y HN 0.560 nan 8.280 nan 0.000 0.494 186 R N 1.711 121.879 120.500 -0.553 0.000 2.522 186 R HA 0.572 4.911 4.340 -0.001 0.000 0.273 186 R C -2.459 173.586 176.300 -0.426 0.000 1.133 186 R CA -0.706 54.896 56.100 -0.830 0.000 0.969 186 R CB 2.071 31.354 30.300 -1.696 0.000 1.235 186 R HN 0.760 nan 8.270 nan 0.000 0.433 187 V N 6.149 125.910 119.914 -0.255 0.000 2.368 187 V HA 0.076 4.195 4.120 -0.001 0.000 0.266 187 V C 1.485 177.537 176.094 -0.070 0.000 1.045 187 V CA -0.147 62.099 62.300 -0.090 0.000 0.899 187 V CB 1.013 32.834 31.823 -0.003 0.000 1.006 187 V HN 0.732 nan 8.190 nan 0.000 0.470 188 V N 2.996 122.886 119.914 -0.040 0.000 2.649 188 V HA 0.286 4.405 4.120 -0.001 0.000 0.248 188 V C 0.867 176.985 176.094 0.040 0.000 1.054 188 V CA 0.735 63.081 62.300 0.077 0.000 1.073 188 V CB -0.320 31.495 31.823 -0.014 0.000 0.699 188 V HN 0.773 nan 8.190 nan 0.000 0.463 189 R N -0.219 120.270 120.500 -0.020 0.000 2.668 189 R HA 0.838 5.177 4.340 -0.001 0.000 0.272 189 R C -1.294 174.980 176.300 -0.043 0.000 1.019 189 R CA 0.148 56.222 56.100 -0.044 0.000 0.894 189 R CB 2.299 32.584 30.300 -0.025 0.000 1.228 189 R HN 0.492 nan 8.270 nan 0.000 0.460 190 A N 0.833 123.608 122.820 -0.075 0.000 2.574 190 A HA 0.755 5.075 4.320 -0.001 0.000 0.297 190 A C -1.292 176.238 177.584 -0.092 0.000 1.062 190 A CA -0.613 51.392 52.037 -0.054 0.000 0.686 190 A CB 2.380 21.343 19.000 -0.061 0.000 1.285 190 A HN 0.486 nan 8.150 nan 0.000 0.403 191 T N 2.916 117.430 114.554 -0.066 0.000 3.293 191 T HA 0.429 4.779 4.350 -0.001 0.000 0.320 191 T C -0.826 173.799 174.700 -0.125 0.000 0.995 191 T CA -0.333 61.709 62.100 -0.097 0.000 1.041 191 T CB 0.547 69.374 68.868 -0.069 0.000 1.058 191 T HN 0.502 nan 8.240 nan 0.000 0.453 192 I N 3.513 123.973 120.570 -0.183 0.000 2.353 192 I HA 0.529 4.699 4.170 -0.001 0.000 0.293 192 I C 0.525 176.543 176.117 -0.165 0.000 0.992 192 I CA -0.662 60.463 61.300 -0.291 0.000 1.268 192 I CB 1.129 38.920 38.000 -0.347 0.000 1.387 192 I HN 0.498 nan 8.210 nan 0.000 0.478 193 R N 4.668 125.084 120.500 -0.141 0.000 2.803 193 R HA 0.503 4.843 4.340 -0.001 0.000 0.276 193 R C -1.441 174.875 176.300 0.026 0.000 0.978 193 R CA -0.837 55.238 56.100 -0.042 0.000 0.939 193 R CB 2.445 32.721 30.300 -0.041 0.000 1.179 193 R HN 0.513 nan 8.270 nan 0.000 0.472 194 Y N 1.663 121.926 120.300 -0.062 0.000 2.332 194 Y HA 0.409 4.958 4.550 -0.001 0.000 0.326 194 Y C -0.940 174.950 175.900 -0.017 0.000 0.978 194 Y CA -0.826 57.252 58.100 -0.037 0.000 1.205 194 Y CB 1.064 39.516 38.460 -0.013 0.000 1.131 194 Y HN 0.401 nan 8.280 nan 0.000 0.462 195 R N 7.524 127.743 120.500 -0.469 0.000 2.265 195 R HA 0.404 4.743 4.340 -0.001 0.000 0.319 195 R C -2.715 173.177 176.300 -0.679 0.000 1.006 195 R CA -1.785 54.056 56.100 -0.432 0.000 0.880 195 R CB 1.070 31.241 30.300 -0.215 0.000 1.077 195 R HN 0.466 nan 8.270 nan 0.000 0.454 196 P HA 0.129 nan 4.420 nan 0.000 0.278 196 P C -0.055 177.139 177.300 -0.177 0.000 1.238 196 P CA -0.204 62.677 63.100 -0.365 0.000 0.794 196 P CB 0.876 32.492 31.700 -0.140 0.000 0.955 197 L N 0.874 122.039 121.223 -0.097 0.000 2.781 197 L HA 0.162 4.501 4.340 -0.001 0.000 0.245 197 L C 0.208 177.077 176.870 -0.003 0.000 1.118 197 L CA -0.046 54.772 54.840 -0.037 0.000 0.918 197 L CB 0.423 42.475 42.059 -0.012 0.000 1.246 197 L HN 0.121 nan 8.230 nan 0.000 0.526 198 V N 2.415 122.322 119.914 -0.012 0.000 2.740 198 V HA 0.085 4.204 4.120 -0.001 0.000 0.303 198 V C -1.483 174.578 176.094 -0.055 0.000 1.054 198 V CA -0.881 61.377 62.300 -0.070 0.000 1.106 198 V CB 0.102 31.866 31.823 -0.098 0.000 0.957 198 V HN 0.124 nan 8.190 nan 0.000 0.486 199 P HA 0.226 nan 4.420 nan 0.000 0.282 199 P C 0.869 178.142 177.300 -0.045 0.000 1.287 199 P CA -0.282 62.802 63.100 -0.026 0.000 0.792 199 P CB 0.809 32.520 31.700 0.018 0.000 1.163 200 S N -0.074 115.619 115.700 -0.011 0.000 2.374 200 S HA -0.205 4.264 4.470 -0.001 0.000 0.227 200 S C 1.987 176.525 174.600 -0.103 0.000 1.037 200 S CA 1.305 59.489 58.200 -0.027 0.000 1.024 200 S CB -1.627 61.587 63.200 0.022 0.000 0.861 200 S HN 0.585 nan 8.310 nan 0.000 0.456 201 A N 1.282 123.982 122.820 -0.201 0.000 2.119 201 A HA 0.340 4.660 4.320 -0.001 0.000 0.217 201 A C 0.990 178.396 177.584 -0.297 0.000 1.153 201 A CA 0.462 52.229 52.037 -0.449 0.000 0.692 201 A CB -0.635 17.700 19.000 -1.109 0.000 0.799 201 A HN 0.426 nan 8.150 nan 0.000 0.458 202 V N 0.124 119.914 119.914 -0.208 0.000 2.488 202 V HA 0.569 4.689 4.120 -0.001 0.000 0.277 202 V C 0.778 176.877 176.094 0.008 0.000 1.046 202 V CA 0.271 62.474 62.300 -0.161 0.000 0.986 202 V CB 0.531 32.142 31.823 -0.353 0.000 0.989 202 V HN 0.471 nan 8.190 nan 0.000 0.475 203 G N 1.969 110.807 108.800 0.065 0.000 2.827 203 G HA2 0.640 4.599 3.960 -0.001 0.000 0.296 203 G HA3 0.640 4.599 3.960 -0.001 0.000 0.296 203 G C 0.389 175.400 174.900 0.185 0.000 1.362 203 G CA 0.016 45.175 45.100 0.097 0.000 0.809 203 G HN 1.486 nan 8.290 nan 0.000 0.522 204 G N -1.936 106.910 108.800 0.077 0.000 2.141 204 G HA2 0.063 4.023 3.960 -0.001 0.000 0.242 204 G HA3 0.063 4.023 3.960 -0.001 0.000 0.242 204 G C 0.062 175.069 174.900 0.177 0.000 0.982 204 G CA 1.468 46.631 45.100 0.106 0.000 0.662 204 G HN 2.051 nan 8.290 nan 0.000 0.527 205 Y N -2.475 117.832 120.300 0.012 0.000 2.715 205 Y HA 0.866 5.415 4.550 -0.001 0.000 0.331 205 Y C -0.212 175.710 175.900 0.036 0.000 1.197 205 Y CA -1.232 56.886 58.100 0.029 0.000 1.079 205 Y CB 0.917 39.391 38.460 0.024 0.000 1.298 205 Y HN 1.059 nan 8.280 nan 0.000 0.477 206 A N 1.552 124.402 122.820 0.050 0.000 2.515 206 A HA 0.775 5.095 4.320 -0.001 0.000 0.298 206 A C -1.943 175.738 177.584 0.161 0.000 1.059 206 A CA -0.749 51.282 52.037 -0.010 0.000 0.698 206 A CB 1.378 20.406 19.000 0.048 0.000 1.289 206 A HN 0.567 nan 8.150 nan 0.000 0.404 207 I N 1.532 122.139 120.570 0.060 0.000 2.562 207 I HA 0.672 4.842 4.170 -0.001 0.000 0.301 207 I C 0.343 176.460 176.117 -0.000 0.000 1.003 207 I CA -0.436 60.846 61.300 -0.031 0.000 1.127 207 I CB 1.652 39.456 38.000 -0.327 0.000 1.304 207 I HN 0.815 nan 8.210 nan 0.000 0.446 208 S N 5.845 121.558 115.700 0.021 0.000 2.619 208 S HA 0.725 5.194 4.470 -0.001 0.000 0.280 208 S C -0.984 173.652 174.600 0.060 0.000 1.150 208 S CA -0.732 57.520 58.200 0.087 0.000 0.978 208 S CB 1.416 64.780 63.200 0.274 0.000 1.041 208 S HN 0.386 nan 8.310 nan 0.000 0.485 209 I N 3.369 123.957 120.570 0.031 0.000 2.377 209 I HA 0.594 4.764 4.170 -0.001 0.000 0.293 209 I C 0.034 176.192 176.117 0.069 0.000 0.987 209 I CA -0.334 60.997 61.300 0.053 0.000 1.185 209 I CB 1.998 40.001 38.000 0.006 0.000 1.341 209 I HN 0.914 nan 8.210 nan 0.000 0.455 210 S N 5.133 120.917 115.700 0.140 0.000 2.618 210 S HA 0.682 5.152 4.470 -0.001 0.000 0.277 210 S C -1.078 173.587 174.600 0.107 0.000 1.138 210 S CA -0.808 57.402 58.200 0.016 0.000 0.844 210 S CB 2.477 65.660 63.200 -0.028 0.000 1.127 210 S HN 0.434 nan 8.310 nan 0.000 0.474 211 F N 1.336 121.049 119.950 -0.394 0.000 2.536 211 F HA 0.638 5.164 4.527 -0.001 0.000 0.322 211 F C -1.719 173.881 175.800 -0.334 0.000 1.144 211 F CA -0.694 57.207 58.000 -0.165 0.000 0.924 211 F CB 1.156 40.086 39.000 -0.118 0.000 1.181 211 F HN 0.672 nan 8.300 nan 0.000 0.438 212 W N 8.425 129.386 121.300 -0.564 0.000 2.411 212 W HA 0.279 4.939 4.660 -0.000 0.000 0.317 212 W C -2.256 173.879 176.519 -0.641 0.000 1.030 212 W CA -1.639 55.446 57.345 -0.432 0.000 1.239 212 W CB 1.810 31.140 29.460 -0.216 0.000 1.304 212 W HN 0.440 nan 8.180 nan 0.000 0.437 213 P HA -0.129 nan 4.420 nan 0.000 0.221 213 P C 0.657 177.993 177.300 0.060 0.000 1.150 213 P CA 1.482 64.528 63.100 -0.090 0.000 0.800 213 P CB 0.383 32.157 31.700 0.124 0.000 0.787 214 Q N -0.235 119.610 119.800 0.074 0.000 2.681 214 Q HA 0.124 4.463 4.340 -0.001 0.000 0.222 214 Q C 0.638 176.675 176.000 0.063 0.000 1.258 214 Q CA 0.365 56.222 55.803 0.089 0.000 1.014 214 Q CB -0.272 28.517 28.738 0.085 0.000 1.384 214 Q HN 0.186 nan 8.270 nan 0.000 0.570 215 T N -1.112 113.472 114.554 0.051 0.000 2.897 215 T HA -0.111 4.239 4.350 -0.001 0.000 0.271 215 T C 1.579 176.297 174.700 0.029 0.000 1.084 215 T CA 1.503 63.630 62.100 0.045 0.000 1.123 215 T CB 0.163 69.073 68.868 0.070 0.000 0.865 215 T HN 0.415 nan 8.240 nan 0.000 0.496 216 T N 1.622 116.188 114.554 0.020 0.000 2.833 216 T HA -0.042 4.308 4.350 -0.001 0.000 0.269 216 T C 0.982 175.678 174.700 -0.007 0.000 1.054 216 T CA 0.971 63.070 62.100 -0.003 0.000 1.135 216 T CB -0.201 68.671 68.868 0.006 0.000 0.869 216 T HN 0.349 nan 8.240 nan 0.000 0.466 217 T N 2.904 117.453 114.554 -0.009 0.000 2.801 217 T HA 0.295 4.645 4.350 -0.001 0.000 0.306 217 T C -0.122 174.515 174.700 -0.105 0.000 1.020 217 T CA -0.392 61.686 62.100 -0.037 0.000 0.948 217 T CB 1.060 69.919 68.868 -0.016 0.000 0.962 217 T HN 0.030 nan 8.240 nan 0.000 0.465 218 T N 7.301 121.773 114.554 -0.138 0.000 2.799 218 T HA 0.178 4.528 4.350 -0.001 0.000 0.296 218 T C -2.020 172.479 174.700 -0.334 0.000 0.947 218 T CA -0.970 60.976 62.100 -0.258 0.000 1.141 218 T CB 0.251 68.958 68.868 -0.268 0.000 0.891 218 T HN 0.363 nan 8.240 nan 0.000 0.533 219 P HA -0.076 nan 4.420 nan 0.000 0.253 219 P C 1.305 178.408 177.300 -0.328 0.000 1.159 219 P CA 0.278 63.048 63.100 -0.550 0.000 0.779 219 P CB 0.206 31.230 31.700 -1.126 0.000 0.745 220 T N 0.414 114.855 114.554 -0.189 0.000 2.737 220 T HA -0.121 4.228 4.350 -0.001 0.000 0.269 220 T C 0.864 175.500 174.700 -0.106 0.000 1.040 220 T CA 1.104 63.128 62.100 -0.127 0.000 1.142 220 T CB -0.193 68.636 68.868 -0.066 0.000 0.861 220 T HN 0.453 nan 8.240 nan 0.000 0.456 221 S N -0.120 115.528 115.700 -0.087 0.000 2.571 221 S HA 0.530 4.999 4.470 -0.001 0.000 0.284 221 S C 0.050 174.633 174.600 -0.028 0.000 1.128 221 S CA -0.575 57.599 58.200 -0.044 0.000 0.970 221 S CB 1.986 65.185 63.200 -0.002 0.000 1.039 221 S HN 0.560 nan 8.310 nan 0.000 0.485 222 V N 1.168 121.076 119.914 -0.009 0.000 3.177 222 V HA 0.395 4.515 4.120 -0.001 0.000 0.342 222 V C 0.585 176.771 176.094 0.154 0.000 1.379 222 V CA -0.532 61.802 62.300 0.057 0.000 1.191 222 V CB -0.447 31.383 31.823 0.012 0.000 1.167 222 V HN 0.833 nan 8.190 nan 0.000 0.471 223 D N 0.772 121.229 120.400 0.096 0.000 2.449 223 D HA -0.064 4.576 4.640 -0.001 0.000 0.236 223 D C 1.087 177.416 176.300 0.049 0.000 1.149 223 D CA 0.498 54.550 54.000 0.086 0.000 0.878 223 D CB 1.379 42.205 40.800 0.043 0.000 1.198 223 D HN 0.362 nan 8.370 nan 0.000 0.446 224 M N 3.781 123.348 119.600 -0.055 0.000 2.086 224 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 224 M C 1.315 177.511 176.300 -0.172 0.000 1.067 224 M CA 1.388 56.473 55.300 -0.358 0.000 1.116 224 M CB -0.095 32.254 32.600 -0.418 0.000 1.348 224 M HN 0.316 nan 8.290 nan 0.000 0.407 225 N N 0.156 118.807 118.700 -0.082 0.000 2.585 225 N HA -0.068 4.671 4.740 -0.001 0.000 0.188 225 N C 1.297 176.799 175.510 -0.013 0.000 1.102 225 N CA 1.269 54.291 53.050 -0.045 0.000 0.920 225 N CB -0.049 38.423 38.487 -0.025 0.000 0.963 225 N HN 0.452 nan 8.380 nan 0.000 0.447 226 S N 0.243 115.950 115.700 0.011 0.000 2.427 226 S HA 0.160 4.630 4.470 -0.001 0.000 0.224 226 S C 1.913 176.569 174.600 0.093 0.000 1.047 226 S CA 0.023 58.257 58.200 0.058 0.000 0.953 226 S CB 0.416 63.663 63.200 0.079 0.000 0.824 226 S HN 0.190 nan 8.310 nan 0.000 0.502 227 I N 1.758 122.384 120.570 0.094 0.000 2.286 227 I HA -0.079 4.090 4.170 -0.001 0.000 0.245 227 I C 2.596 178.722 176.117 0.014 0.000 1.104 227 I CA 1.306 62.681 61.300 0.124 0.000 1.397 227 I CB -1.796 36.294 38.000 0.150 0.000 1.072 227 I HN 0.294 nan 8.210 nan 0.000 0.417 228 T N 0.022 114.554 114.554 -0.036 0.000 2.977 228 T HA -0.058 4.291 4.350 -0.001 0.000 0.271 228 T C 1.411 176.088 174.700 -0.039 0.000 1.105 228 T CA 1.309 63.376 62.100 -0.055 0.000 1.116 228 T CB -0.057 68.763 68.868 -0.079 0.000 0.878 228 T HN 0.194 nan 8.240 nan 0.000 0.509 229 S N 0.392 116.079 115.700 -0.022 0.000 2.741 229 S HA 0.298 4.768 4.470 -0.001 0.000 0.247 229 S C 0.145 174.734 174.600 -0.019 0.000 1.050 229 S CA -0.478 57.709 58.200 -0.021 0.000 1.025 229 S CB 0.825 64.018 63.200 -0.012 0.000 0.897 229 S HN 0.444 nan 8.310 nan 0.000 0.508 230 T N 0.504 115.039 114.554 -0.032 0.000 2.910 230 T HA 0.222 4.571 4.350 -0.001 0.000 0.279 230 T C 1.058 175.680 174.700 -0.129 0.000 0.989 230 T CA -0.409 61.655 62.100 -0.059 0.000 0.968 230 T CB 1.187 70.038 68.868 -0.029 0.000 1.135 230 T HN 0.086 nan 8.240 nan 0.000 0.562 231 D N 0.190 120.481 120.400 -0.181 0.000 2.116 231 D HA -0.072 4.567 4.640 -0.001 0.000 0.193 231 D C 0.373 176.577 176.300 -0.161 0.000 0.998 231 D CA 1.296 55.195 54.000 -0.168 0.000 0.836 231 D CB 0.046 40.737 40.800 -0.182 0.000 0.951 231 D HN 0.192 nan 8.370 nan 0.000 0.449 232 V N 1.641 121.422 119.914 -0.221 0.000 2.380 232 V HA 0.259 4.379 4.120 -0.001 0.000 0.272 232 V C -0.419 175.565 176.094 -0.183 0.000 1.011 232 V CA -0.683 61.525 62.300 -0.154 0.000 0.826 232 V CB 1.081 32.860 31.823 -0.074 0.000 1.040 232 V HN 0.174 nan 8.190 nan 0.000 0.441 233 R N 5.366 125.783 120.500 -0.138 0.000 2.637 233 R HA 0.834 5.173 4.340 -0.001 0.000 0.291 233 R C -1.717 174.541 176.300 -0.068 0.000 0.963 233 R CA -0.670 55.364 56.100 -0.110 0.000 0.901 233 R CB 2.862 33.105 30.300 -0.094 0.000 1.160 233 R HN 0.558 nan 8.270 nan 0.000 0.457 234 I N 2.958 123.502 120.570 -0.044 0.000 2.827 234 I HA 0.430 4.600 4.170 -0.001 0.000 0.298 234 I C -2.040 174.066 176.117 -0.018 0.000 1.235 234 I CA -1.377 59.903 61.300 -0.033 0.000 1.021 234 I CB 2.477 40.458 38.000 -0.032 0.000 1.259 234 I HN 0.701 nan 8.210 nan 0.000 0.427 235 L N 7.579 128.789 121.223 -0.021 0.000 2.410 235 L HA 0.737 5.077 4.340 -0.001 0.000 0.270 235 L C -1.311 175.549 176.870 -0.017 0.000 0.983 235 L CA -0.402 54.429 54.840 -0.014 0.000 0.822 235 L CB 1.955 43.995 42.059 -0.032 0.000 1.285 235 L HN 0.366 nan 8.230 nan 0.000 0.409 236 V N 2.470 122.374 119.914 -0.017 0.000 3.019 236 V HA 0.659 4.779 4.120 -0.001 0.000 0.317 236 V C -0.389 175.679 176.094 -0.044 0.000 1.094 236 V CA -0.959 61.335 62.300 -0.009 0.000 1.000 236 V CB 1.651 33.499 31.823 0.042 0.000 1.060 236 V HN 0.699 nan 8.190 nan 0.000 0.443 237 Q N 0.844 120.613 119.800 -0.051 0.000 2.199 237 Q HA 0.455 4.795 4.340 -0.001 0.000 0.232 237 Q C -2.593 173.298 176.000 -0.181 0.000 0.969 237 Q CA -2.528 53.199 55.803 -0.127 0.000 0.925 237 Q CB 0.396 29.078 28.738 -0.094 0.000 1.198 237 Q HN 0.442 nan 8.270 nan 0.000 0.494 238 P HA 0.102 nan 4.420 nan 0.000 0.264 238 P C 0.421 177.678 177.300 -0.072 0.000 1.229 238 P CA 1.061 63.935 63.100 -0.376 0.000 0.780 238 P CB 0.117 31.544 31.700 -0.454 0.000 0.808 239 G N 3.408 112.242 108.800 0.057 0.000 2.241 239 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 239 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 239 G C 0.239 175.153 174.900 0.024 0.000 0.998 239 G CA 0.138 45.263 45.100 0.041 0.000 0.621 239 G HN 0.646 nan 8.290 nan 0.000 0.519 240 I N -0.418 120.169 120.570 0.028 0.000 2.365 240 I HA 0.814 4.984 4.170 -0.001 0.000 0.291 240 I C 0.454 176.606 176.117 0.057 0.000 1.004 240 I CA -0.566 60.748 61.300 0.022 0.000 1.311 240 I CB 1.622 39.626 38.000 0.006 0.000 1.401 240 I HN 0.432 nan 8.210 nan 0.000 0.491 241 A N 5.135 127.970 122.820 0.025 0.000 2.340 241 A HA 0.707 5.027 4.320 -0.001 0.000 0.268 241 A C 0.210 177.824 177.584 0.050 0.000 1.100 241 A CA 0.028 52.082 52.037 0.028 0.000 0.803 241 A CB 0.449 19.432 19.000 -0.029 0.000 1.043 241 A HN 1.018 nan 8.150 nan 0.000 0.488 242 S N 0.538 116.290 115.700 0.086 0.000 2.685 242 S HA 0.791 5.261 4.470 -0.001 0.000 0.282 242 S C -0.939 173.684 174.600 0.039 0.000 1.159 242 S CA -0.557 57.677 58.200 0.055 0.000 0.833 242 S CB 1.782 65.019 63.200 0.061 0.000 1.151 242 S HN 1.015 nan 8.310 nan 0.000 0.485 243 E N -0.000 120.204 120.200 0.007 0.000 2.331 243 E HA 0.563 4.913 4.350 -0.001 0.000 0.275 243 E C -2.250 174.327 176.600 -0.038 0.000 0.895 243 E CA -0.913 55.476 56.400 -0.019 0.000 0.753 243 E CB 1.987 31.670 29.700 -0.027 0.000 1.216 243 E HN 0.598 nan 8.360 nan 0.000 0.434 244 L N 4.388 125.575 121.223 -0.061 0.000 2.372 244 L HA 0.422 4.762 4.340 -0.001 0.000 0.274 244 L C -1.744 175.058 176.870 -0.113 0.000 0.988 244 L CA -0.667 54.124 54.840 -0.082 0.000 0.833 244 L CB 1.627 43.638 42.059 -0.080 0.000 1.236 244 L HN 0.387 nan 8.230 nan 0.000 0.410 245 V N 6.346 126.191 119.914 -0.114 0.000 2.364 245 V HA 0.365 4.485 4.120 -0.001 0.000 0.272 245 V C 0.390 176.371 176.094 -0.189 0.000 1.036 245 V CA -0.672 61.548 62.300 -0.133 0.000 0.880 245 V CB 1.131 32.893 31.823 -0.101 0.000 0.991 245 V HN 0.513 nan 8.190 nan 0.000 0.460 246 I N 6.911 127.320 120.570 -0.267 0.000 2.494 246 I HA 0.213 4.383 4.170 -0.001 0.000 0.289 246 I C -2.018 173.922 176.117 -0.295 0.000 1.106 246 I CA -2.298 58.755 61.300 -0.411 0.000 1.369 246 I CB 0.177 37.786 38.000 -0.651 0.000 1.410 246 I HN 0.388 nan 8.210 nan 0.000 0.523 247 P HA -0.044 nan 4.420 nan 0.000 0.261 247 P C 1.139 178.339 177.300 -0.168 0.000 1.173 247 P CA 0.365 63.374 63.100 -0.150 0.000 0.760 247 P CB 0.615 32.251 31.700 -0.107 0.000 0.783 248 S N 3.365 118.981 115.700 -0.139 0.000 2.365 248 S HA -0.281 4.188 4.470 -0.001 0.000 0.225 248 S C 1.816 176.297 174.600 -0.197 0.000 1.039 248 S CA 1.662 59.743 58.200 -0.197 0.000 1.033 248 S CB -0.755 62.433 63.200 -0.019 0.000 0.887 248 S HN 0.527 nan 8.310 nan 0.000 0.447 249 E N 1.339 121.515 120.200 -0.040 0.000 2.108 249 E HA -0.242 4.108 4.350 -0.001 0.000 0.203 249 E C 2.189 178.851 176.600 0.104 0.000 1.022 249 E CA 1.506 57.931 56.400 0.043 0.000 0.823 249 E CB -0.305 29.415 29.700 0.032 0.000 0.744 249 E HN 0.452 nan 8.360 nan 0.000 0.456 250 R N -0.066 120.476 120.500 0.069 0.000 2.073 250 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 250 R C 2.554 178.992 176.300 0.230 0.000 1.134 250 R CA 0.798 57.053 56.100 0.258 0.000 0.952 250 R CB -1.156 29.274 30.300 0.216 0.000 0.850 250 R HN 0.221 nan 8.270 nan 0.000 0.433 251 L N 0.257 121.412 121.223 -0.115 0.000 2.056 251 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 251 L C 1.971 178.663 176.870 -0.297 0.000 1.078 251 L CA 1.659 56.330 54.840 -0.280 0.000 0.749 251 L CB -0.807 40.930 42.059 -0.536 0.000 0.901 251 L HN 0.254 nan 8.230 nan 0.000 0.433 252 H N -2.126 116.919 119.070 -0.042 0.000 2.529 252 H HA 0.050 4.606 4.556 -0.001 0.000 0.277 252 H C 1.566 176.873 175.328 -0.036 0.000 1.004 252 H CA 0.060 56.060 56.048 -0.080 0.000 1.167 252 H CB -0.389 29.338 29.762 -0.058 0.000 1.445 252 H HN 0.495 nan 8.280 nan 0.000 0.554 253 Y N 0.748 121.083 120.300 0.059 0.000 2.583 253 Y HA 0.187 4.737 4.550 -0.001 0.000 0.293 253 Y C 0.541 176.471 175.900 0.051 0.000 1.157 253 Y CA -0.096 58.036 58.100 0.053 0.000 1.315 253 Y CB 0.258 38.739 38.460 0.035 0.000 1.021 253 Y HN -0.142 nan 8.280 nan 0.000 0.536 254 R N 1.537 121.602 120.500 -0.726 0.000 2.435 254 R HA 0.224 4.564 4.340 -0.001 0.000 0.308 254 R C -0.743 175.416 176.300 -0.235 0.000 0.975 254 R CA -0.536 55.225 56.100 -0.565 0.000 0.867 254 R CB 0.162 29.899 30.300 -0.937 0.000 1.171 254 R HN 0.375 nan 8.270 nan 0.000 0.470 255 N N 3.106 121.759 118.700 -0.077 0.000 2.740 255 N HA -0.224 4.515 4.740 -0.001 0.000 0.248 255 N C -0.899 174.654 175.510 0.072 0.000 1.062 255 N CA 1.470 54.528 53.050 0.013 0.000 0.704 255 N CB -0.741 37.758 38.487 0.020 0.000 0.968 255 N HN 0.837 nan 8.380 nan 0.000 0.547 256 Q N -2.757 117.069 119.800 0.043 0.000 2.461 256 Q HA -0.254 4.086 4.340 -0.001 0.000 0.273 256 Q C 0.891 176.839 176.000 -0.087 0.000 1.163 256 Q CA 0.899 56.724 55.803 0.036 0.000 0.929 256 Q CB -2.042 26.774 28.738 0.130 0.000 1.334 256 Q HN 0.930 nan 8.270 nan 0.000 0.499 257 G N -0.901 107.851 108.800 -0.081 0.000 2.305 257 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.287 257 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.287 257 G C -0.413 174.216 174.900 -0.451 0.000 1.036 257 G CA 0.481 45.462 45.100 -0.197 0.000 0.887 257 G HN 0.448 nan 8.290 nan 0.000 0.505 258 W N -0.001 121.202 121.300 -0.162 0.000 2.349 258 W HA 0.754 5.413 4.660 -0.001 0.000 0.309 258 W C 0.616 176.980 176.519 -0.259 0.000 1.083 258 W CA -1.051 56.168 57.345 -0.210 0.000 1.224 258 W CB 0.970 30.353 29.460 -0.128 0.000 1.256 258 W HN 0.029 nan 8.180 nan 0.000 0.461 259 R N 1.462 121.831 120.500 -0.218 0.000 2.919 259 R HA 0.484 4.824 4.340 -0.001 0.000 0.260 259 R C -0.421 175.888 176.300 0.015 0.000 1.067 259 R CA -1.476 54.496 56.100 -0.214 0.000 1.003 259 R CB 1.266 31.285 30.300 -0.468 0.000 1.192 259 R HN 0.314 nan 8.270 nan 0.000 0.488 260 S N -0.197 115.587 115.700 0.140 0.000 2.489 260 S HA 0.150 4.620 4.470 -0.001 0.000 0.277 260 S C 1.286 176.110 174.600 0.374 0.000 1.230 260 S CA -0.622 57.712 58.200 0.223 0.000 1.053 260 S CB 0.652 63.937 63.200 0.142 0.000 0.955 260 S HN 0.303 nan 8.310 nan 0.000 0.488 261 V N 3.765 123.922 119.914 0.405 0.000 2.295 261 V HA -0.065 4.054 4.120 -0.001 0.000 0.246 261 V C 1.352 177.527 176.094 0.135 0.000 1.049 261 V CA 1.757 64.239 62.300 0.304 0.000 1.024 261 V CB -0.941 31.055 31.823 0.288 0.000 0.648 261 V HN 0.901 nan 8.190 nan 0.000 0.447 262 E N -0.027 120.247 120.200 0.122 0.000 2.413 262 E HA -0.032 4.318 4.350 -0.001 0.000 0.263 262 E C 0.981 177.610 176.600 0.048 0.000 1.015 262 E CA 0.979 57.417 56.400 0.063 0.000 0.916 262 E CB 1.199 30.936 29.700 0.062 0.000 0.947 262 E HN 0.218 nan 8.360 nan 0.000 0.440 263 T N 1.838 116.396 114.554 0.007 0.000 2.990 263 T HA 0.100 4.450 4.350 -0.001 0.000 0.249 263 T C 0.576 175.312 174.700 0.060 0.000 1.039 263 T CA 0.439 62.532 62.100 -0.013 0.000 1.036 263 T CB -0.040 68.737 68.868 -0.151 0.000 0.994 263 T HN 0.350 nan 8.240 nan 0.000 0.489 264 S N 0.508 116.239 115.700 0.051 0.000 2.516 264 S HA 0.431 4.900 4.470 -0.001 0.000 0.282 264 S C 1.178 175.807 174.600 0.049 0.000 1.286 264 S CA 0.592 58.827 58.200 0.057 0.000 1.066 264 S CB -0.361 62.864 63.200 0.041 0.000 0.884 264 S HN 0.987 nan 8.310 nan 0.000 0.491 265 G N 2.977 111.802 108.800 0.042 0.000 2.295 265 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.287 265 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.287 265 G C -0.211 174.707 174.900 0.030 0.000 1.055 265 G CA 0.256 45.371 45.100 0.025 0.000 0.922 265 G HN 1.224 nan 8.290 nan 0.000 0.503 266 V N -0.781 119.160 119.914 0.044 0.000 2.891 266 V HA 0.787 4.907 4.120 -0.001 0.000 0.304 266 V C 0.662 176.787 176.094 0.051 0.000 1.171 266 V CA -0.867 61.460 62.300 0.046 0.000 0.943 266 V CB 1.651 33.510 31.823 0.060 0.000 1.037 266 V HN 1.569 nan 8.190 nan 0.000 0.427 267 A N 1.826 124.664 122.820 0.030 0.000 2.587 267 A HA 0.109 4.428 4.320 -0.001 0.000 0.233 267 A C 1.368 178.986 177.584 0.056 0.000 1.049 267 A CA 0.962 53.010 52.037 0.018 0.000 0.754 267 A CB -0.070 18.937 19.000 0.012 0.000 0.977 267 A HN 1.135 nan 8.150 nan 0.000 0.509 268 E N 0.846 121.072 120.200 0.043 0.000 2.130 268 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 268 E C 1.302 177.971 176.600 0.114 0.000 0.998 268 E CA 1.753 58.238 56.400 0.141 0.000 0.806 268 E CB 0.002 29.719 29.700 0.028 0.000 0.738 268 E HN 0.738 nan 8.360 nan 0.000 0.459 269 E N 0.468 120.705 120.200 0.061 0.000 2.153 269 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 269 E C 1.743 178.367 176.600 0.041 0.000 0.988 269 E CA 0.741 57.171 56.400 0.050 0.000 0.811 269 E CB -0.061 29.662 29.700 0.037 0.000 0.746 269 E HN 0.362 nan 8.360 nan 0.000 0.466 270 E N -0.672 119.556 120.200 0.046 0.000 2.502 270 E HA 0.038 4.387 4.350 -0.001 0.000 0.194 270 E C 0.446 177.083 176.600 0.063 0.000 1.062 270 E CA 0.203 56.627 56.400 0.040 0.000 0.867 270 E CB 0.419 30.143 29.700 0.040 0.000 0.888 270 E HN 0.080 nan 8.360 nan 0.000 0.510 271 A N 0.090 122.965 122.820 0.092 0.000 2.624 271 A HA 0.194 4.514 4.320 -0.001 0.000 0.287 271 A C 0.206 177.904 177.584 0.189 0.000 1.087 271 A CA -0.176 51.951 52.037 0.149 0.000 0.964 271 A CB 0.909 19.976 19.000 0.111 0.000 1.231 271 A HN 0.003 nan 8.150 nan 0.000 0.551 272 T N -0.390 114.251 114.554 0.144 0.000 3.105 272 T HA 0.349 4.699 4.350 -0.001 0.000 0.321 272 T C -0.618 174.160 174.700 0.131 0.000 1.135 272 T CA -0.146 62.055 62.100 0.168 0.000 1.053 272 T CB 1.162 70.108 68.868 0.129 0.000 1.133 272 T HN -0.055 nan 8.240 nan 0.000 0.463 273 S N 3.466 119.273 115.700 0.178 0.000 3.812 273 S HA 0.553 5.022 4.470 -0.001 0.000 0.195 273 S C 0.795 175.541 174.600 0.244 0.000 1.460 273 S CA 0.111 58.403 58.200 0.152 0.000 1.052 273 S CB -0.554 62.733 63.200 0.144 0.000 1.385 273 S HN 1.358 nan 8.310 nan 0.000 0.490 274 G N 1.252 110.132 108.800 0.133 0.000 2.781 274 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.683 274 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.683 274 G C -1.170 173.713 174.900 -0.028 0.000 1.390 274 G CA -0.856 44.210 45.100 -0.057 0.000 0.850 274 G HN 0.594 nan 8.290 nan 0.000 0.557 275 L N 0.322 121.423 121.223 -0.203 0.000 2.313 275 L HA 0.791 5.130 4.340 -0.001 0.000 0.283 275 L C 0.124 177.089 176.870 0.158 0.000 1.013 275 L CA -0.874 53.984 54.840 0.031 0.000 0.816 275 L CB 1.945 44.033 42.059 0.049 0.000 1.236 275 L HN 0.767 nan 8.230 nan 0.000 0.419 276 V N 6.259 126.352 119.914 0.299 0.000 2.472 276 V HA 0.558 4.677 4.120 -0.001 0.000 0.290 276 V C 0.025 176.296 176.094 0.295 0.000 1.037 276 V CA -0.373 62.162 62.300 0.391 0.000 0.908 276 V CB 1.506 33.613 31.823 0.474 0.000 0.985 276 V HN 0.889 nan 8.190 nan 0.000 0.454 277 M N 5.686 125.481 119.600 0.325 0.000 2.271 277 M HA 0.489 4.969 4.480 -0.001 0.000 0.285 277 M C -2.060 174.374 176.300 0.224 0.000 1.059 277 M CA -0.526 54.918 55.300 0.241 0.000 0.940 277 M CB 1.719 34.464 32.600 0.242 0.000 1.636 277 M HN 0.498 nan 8.290 nan 0.000 0.460 278 L N 5.696 127.027 121.223 0.180 0.000 2.298 278 L HA 0.658 4.998 4.340 -0.001 0.000 0.284 278 L C -1.711 175.187 176.870 0.047 0.000 1.013 278 L CA -0.024 54.886 54.840 0.116 0.000 0.824 278 L CB 0.712 42.864 42.059 0.155 0.000 1.221 278 L HN 0.873 nan 8.230 nan 0.000 0.418 279 C N 4.912 124.205 119.300 -0.012 0.000 2.614 279 C HA 0.585 5.045 4.460 -0.001 0.000 0.320 279 C C 0.227 175.039 174.990 -0.296 0.000 1.200 279 C CA -1.101 57.831 59.018 -0.145 0.000 1.700 279 C CB 1.952 29.590 27.740 -0.170 0.000 2.275 279 C HN 0.816 nan 8.230 nan 0.000 0.492 280 I N 2.131 122.495 120.570 -0.344 0.000 2.378 280 I HA 0.450 4.619 4.170 -0.001 0.000 0.291 280 I C -0.834 175.047 176.117 -0.394 0.000 0.992 280 I CA 0.008 61.162 61.300 -0.244 0.000 1.154 280 I CB 0.511 38.471 38.000 -0.066 0.000 1.315 280 I HN 0.699 nan 8.210 nan 0.000 0.448 281 H N 6.002 125.131 119.070 0.098 0.000 2.511 281 H HA 0.637 5.192 4.556 -0.001 0.000 0.328 281 H C 0.217 175.606 175.328 0.102 0.000 1.044 281 H CA -0.034 56.060 56.048 0.076 0.000 1.212 281 H CB 1.505 31.294 29.762 0.046 0.000 1.428 281 H HN 0.964 nan 8.280 nan 0.000 0.483 282 G N 1.421 110.323 108.800 0.171 0.000 2.612 282 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 282 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 282 G C -0.828 174.155 174.900 0.138 0.000 1.274 282 G CA -0.557 44.630 45.100 0.146 0.000 0.849 282 G HN 0.575 nan 8.290 nan 0.000 0.595 283 S N 1.970 117.741 115.700 0.117 0.000 2.429 283 S HA 0.713 5.182 4.470 -0.001 0.000 0.302 283 S C -1.854 172.817 174.600 0.118 0.000 1.115 283 S CA -0.957 57.299 58.200 0.094 0.000 1.095 283 S CB 1.180 64.420 63.200 0.067 0.000 0.987 283 S HN 0.669 nan 8.310 nan 0.000 0.474 284 P HA 0.158 nan 4.420 nan 0.000 0.270 284 P C -0.945 176.402 177.300 0.078 0.000 1.242 284 P CA -0.193 62.930 63.100 0.040 0.000 0.768 284 P CB 0.617 32.170 31.700 -0.244 0.000 0.820 285 V N 4.083 124.052 119.914 0.091 0.000 2.628 285 V HA 0.292 4.411 4.120 -0.001 0.000 0.306 285 V C 0.577 176.695 176.094 0.040 0.000 1.045 285 V CA -0.831 61.513 62.300 0.073 0.000 0.905 285 V CB 1.860 33.717 31.823 0.056 0.000 0.997 285 V HN 0.530 nan 8.190 nan 0.000 0.436 286 N N 2.200 120.940 118.700 0.066 0.000 2.411 286 N HA 0.114 4.854 4.740 -0.001 0.000 0.259 286 N C 1.084 176.581 175.510 -0.022 0.000 1.103 286 N CA 0.505 53.578 53.050 0.039 0.000 0.954 286 N CB 1.646 40.214 38.487 0.135 0.000 1.085 286 N HN 0.696 nan 8.380 nan 0.000 0.485 287 S N 3.601 119.212 115.700 -0.148 0.000 2.348 287 S HA -0.120 4.350 4.470 -0.001 0.000 0.221 287 S C 1.424 175.978 174.600 -0.076 0.000 1.033 287 S CA 1.165 59.248 58.200 -0.196 0.000 1.010 287 S CB -0.295 62.645 63.200 -0.432 0.000 0.891 287 S HN 0.701 nan 8.310 nan 0.000 0.442 288 Y N 0.858 121.179 120.300 0.035 0.000 2.274 288 Y HA -0.060 4.490 4.550 -0.001 0.000 0.290 288 Y C 2.709 178.630 175.900 0.034 0.000 1.145 288 Y CA 1.154 59.273 58.100 0.032 0.000 1.203 288 Y CB -0.280 38.199 38.460 0.031 0.000 0.984 288 Y HN 0.306 nan 8.280 nan 0.000 0.533 289 T N -1.680 112.972 114.554 0.165 0.000 3.014 289 T HA 0.025 4.375 4.350 -0.001 0.000 0.250 289 T C 0.398 175.145 174.700 0.078 0.000 1.060 289 T CA 0.353 62.520 62.100 0.110 0.000 1.040 289 T CB -0.179 68.748 68.868 0.098 0.000 0.971 289 T HN 0.319 nan 8.240 nan 0.000 0.497 290 N N 1.372 120.113 118.700 0.069 0.000 2.758 290 N HA -0.139 4.601 4.740 -0.001 0.000 0.248 290 N C -0.869 174.671 175.510 0.050 0.000 1.076 290 N CA 0.759 53.840 53.050 0.050 0.000 0.696 290 N CB -1.101 37.412 38.487 0.045 0.000 0.979 290 N HN 0.287 nan 8.380 nan 0.000 0.550 291 T N 0.109 114.698 114.554 0.060 0.000 2.949 291 T HA 0.615 4.965 4.350 -0.001 0.000 0.287 291 T C -2.655 172.085 174.700 0.067 0.000 1.034 291 T CA -1.167 60.967 62.100 0.057 0.000 1.018 291 T CB 1.829 70.731 68.868 0.057 0.000 1.135 291 T HN -0.103 nan 8.240 nan 0.000 0.532 292 P HA 0.239 nan 4.420 nan 0.000 0.287 292 P C -1.399 175.950 177.300 0.081 0.000 1.281 292 P CA -0.477 62.662 63.100 0.065 0.000 0.781 292 P CB 0.113 31.835 31.700 0.038 0.000 0.903 293 Y N 3.370 123.657 120.300 -0.022 0.000 2.613 293 Y HA 0.190 4.740 4.550 -0.001 0.000 0.354 293 Y C 0.734 176.611 175.900 -0.039 0.000 1.063 293 Y CA -0.235 57.846 58.100 -0.031 0.000 1.384 293 Y CB 0.015 38.446 38.460 -0.049 0.000 1.199 293 Y HN 0.261 nan 8.280 nan 0.000 0.517 294 T N 3.575 117.877 114.554 -0.420 0.000 4.104 294 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 294 T C 0.238 174.536 174.700 -0.671 0.000 1.346 294 T CA 0.243 62.113 62.100 -0.382 0.000 1.158 294 T CB -1.064 67.675 68.868 -0.215 0.000 1.290 294 T HN 0.853 nan 8.240 nan 0.000 0.975 295 G N 1.027 109.194 108.800 -1.055 0.000 2.682 295 G HA2 0.678 4.638 3.960 -0.001 0.000 0.290 295 G HA3 0.678 4.638 3.960 -0.001 0.000 0.290 295 G C -0.671 174.176 174.900 -0.088 0.000 1.425 295 G CA -0.593 43.989 45.100 -0.863 0.000 0.807 295 G HN 0.750 nan 8.290 nan 0.000 0.482 296 A N -0.411 122.467 122.820 0.097 0.000 2.520 296 A HA 0.541 4.861 4.320 -0.001 0.000 0.245 296 A C 0.987 178.721 177.584 0.251 0.000 1.072 296 A CA -0.046 52.082 52.037 0.152 0.000 0.761 296 A CB 0.150 19.203 19.000 0.089 0.000 1.004 296 A HN 0.623 nan 8.150 nan 0.000 0.499 297 L N 2.218 123.543 121.223 0.170 0.000 2.265 297 L HA 0.421 4.761 4.340 -0.001 0.000 0.195 297 L C 1.391 178.326 176.870 0.108 0.000 1.083 297 L CA 0.926 55.852 54.840 0.142 0.000 0.798 297 L CB -0.251 41.894 42.059 0.144 0.000 0.989 297 L HN 0.882 nan 8.230 nan 0.000 0.472 298 G N -0.520 108.338 108.800 0.097 0.000 2.348 298 G HA2 0.481 4.441 3.960 -0.001 0.000 0.296 298 G HA3 0.481 4.441 3.960 -0.001 0.000 0.296 298 G C -2.070 172.821 174.900 -0.016 0.000 1.258 298 G CA -0.493 44.555 45.100 -0.087 0.000 0.868 298 G HN 0.069 nan 8.290 nan 0.000 0.488 299 L N -2.174 118.982 121.223 -0.111 0.000 2.424 299 L HA 0.818 5.157 4.340 -0.001 0.000 0.258 299 L C -0.911 175.974 176.870 0.024 0.000 0.995 299 L CA -1.218 53.613 54.840 -0.014 0.000 0.821 299 L CB 2.093 44.127 42.059 -0.042 0.000 1.383 299 L HN 0.499 nan 8.230 nan 0.000 0.410 300 L N 1.459 122.708 121.223 0.043 0.000 2.305 300 L HA 0.410 4.749 4.340 -0.001 0.000 0.281 300 L C -0.869 176.027 176.870 0.043 0.000 1.085 300 L CA -0.047 54.814 54.840 0.035 0.000 0.813 300 L CB 1.286 43.362 42.059 0.029 0.000 1.157 300 L HN 0.634 nan 8.230 nan 0.000 0.436 301 D N 3.544 123.917 120.400 -0.045 0.000 2.414 301 D HA 0.297 4.936 4.640 -0.001 0.000 0.232 301 D C -0.878 175.400 176.300 -0.037 0.000 1.070 301 D CA -0.150 53.861 54.000 0.019 0.000 0.839 301 D CB 0.944 41.736 40.800 -0.013 0.000 1.079 301 D HN 0.029 nan 8.370 nan 0.000 0.521 302 F N 1.526 121.472 119.950 -0.008 0.000 2.404 302 F HA 0.471 4.998 4.527 -0.001 0.000 0.358 302 F C 0.833 176.642 175.800 0.016 0.000 1.120 302 F CA -0.953 57.054 58.000 0.011 0.000 1.144 302 F CB 1.324 40.330 39.000 0.011 0.000 1.133 302 F HN 0.233 nan 8.300 nan 0.000 0.495 303 A N 6.670 129.569 122.820 0.132 0.000 2.412 303 A HA 0.745 5.065 4.320 -0.001 0.000 0.334 303 A C -0.774 176.871 177.584 0.101 0.000 1.419 303 A CA -0.495 51.599 52.037 0.095 0.000 0.930 303 A CB -0.136 18.883 19.000 0.032 0.000 1.149 303 A HN 0.765 nan 8.150 nan 0.000 0.515 304 L N 1.097 122.410 121.223 0.149 0.000 2.342 304 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 304 L C 0.056 177.000 176.870 0.123 0.000 1.008 304 L CA -0.589 54.337 54.840 0.144 0.000 0.818 304 L CB 2.207 44.386 42.059 0.199 0.000 1.296 304 L HN 0.717 nan 8.230 nan 0.000 0.427 305 E N 2.815 123.056 120.200 0.067 0.000 2.182 305 E HA 0.589 4.939 4.350 -0.001 0.000 0.258 305 E C -1.497 175.108 176.600 0.008 0.000 0.879 305 E CA -0.427 55.987 56.400 0.022 0.000 0.754 305 E CB 1.333 31.026 29.700 -0.011 0.000 1.162 305 E HN 0.456 nan 8.360 nan 0.000 0.419 306 L N 2.486 123.720 121.223 0.019 0.000 2.303 306 L HA 0.614 4.954 4.340 -0.001 0.000 0.266 306 L C -0.180 176.559 176.870 -0.219 0.000 1.011 306 L CA -1.011 53.763 54.840 -0.109 0.000 0.818 306 L CB 1.883 43.874 42.059 -0.114 0.000 1.326 306 L HN 0.482 nan 8.230 nan 0.000 0.435 307 E N 0.755 120.708 120.200 -0.412 0.000 2.256 307 E HA 0.485 4.835 4.350 -0.001 0.000 0.268 307 E C -1.767 174.605 176.600 -0.380 0.000 0.877 307 E CA -0.469 55.760 56.400 -0.285 0.000 0.757 307 E CB 2.491 32.082 29.700 -0.181 0.000 1.183 307 E HN 0.227 nan 8.360 nan 0.000 0.418 308 F N 1.578 121.517 119.950 -0.019 0.000 2.436 308 F HA 0.450 4.977 4.527 -0.001 0.000 0.340 308 F C 1.216 176.946 175.800 -0.117 0.000 1.113 308 F CA -0.641 57.258 58.000 -0.169 0.000 1.022 308 F CB 1.621 40.101 39.000 -0.867 0.000 1.128 308 F HN 0.356 nan 8.300 nan 0.000 0.466 309 R N 0.957 121.618 120.500 0.269 0.000 1.855 309 R HA 0.276 4.616 4.340 -0.001 0.000 0.168 309 R C -0.105 176.326 176.300 0.218 0.000 1.791 309 R CA -0.059 56.117 56.100 0.126 0.000 1.428 309 R CB 0.017 30.245 30.300 -0.120 0.000 1.037 309 R HN 0.488 nan 8.270 nan 0.000 0.483 310 N N 2.071 120.903 118.700 0.220 0.000 2.411 310 N HA 0.084 4.823 4.740 -0.001 0.000 0.259 310 N C -1.045 174.621 175.510 0.260 0.000 1.103 310 N CA -0.092 53.076 53.050 0.196 0.000 0.954 310 N CB 1.056 39.602 38.487 0.098 0.000 1.085 310 N HN 0.131 nan 8.380 nan 0.000 0.485 311 L N 2.902 124.238 121.223 0.188 0.000 2.410 311 L HA 0.188 4.527 4.340 -0.001 0.000 0.273 311 L C -0.021 176.832 176.870 -0.028 0.000 1.152 311 L CA 0.858 55.702 54.840 0.007 0.000 0.855 311 L CB 0.367 42.424 42.059 -0.003 0.000 1.129 311 L HN 0.501 nan 8.230 nan 0.000 0.463 312 T N 5.971 120.464 114.554 -0.102 0.000 3.424 312 T HA 0.205 4.555 4.350 -0.001 0.000 0.293 312 T C -2.691 171.942 174.700 -0.113 0.000 0.788 312 T CA -0.637 61.422 62.100 -0.068 0.000 1.337 312 T CB 0.675 69.536 68.868 -0.013 0.000 0.948 312 T HN 0.364 nan 8.240 nan 0.000 0.534 313 P HA 0.114 nan 4.420 nan 0.000 0.255 313 P C 1.139 178.384 177.300 -0.092 0.000 1.161 313 P CA 1.254 64.278 63.100 -0.126 0.000 0.768 313 P CB -0.043 31.602 31.700 -0.092 0.000 0.746 314 G N 3.480 112.220 108.800 -0.101 0.000 2.160 314 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.251 314 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.251 314 G C 1.184 176.052 174.900 -0.052 0.000 1.008 314 G CA 0.441 45.497 45.100 -0.072 0.000 0.724 314 G HN 0.630 nan 8.290 nan 0.000 0.514 315 N N -0.218 118.450 118.700 -0.052 0.000 2.089 315 N HA -0.228 4.511 4.740 -0.001 0.000 0.198 315 N C 1.515 177.018 175.510 -0.011 0.000 1.017 315 N CA 2.441 55.479 53.050 -0.020 0.000 0.880 315 N CB -0.005 38.483 38.487 0.003 0.000 1.042 315 N HN 0.846 nan 8.380 nan 0.000 0.446 316 T N -2.022 112.519 114.554 -0.022 0.000 2.773 316 T HA 0.264 4.613 4.350 -0.001 0.000 0.278 316 T C -0.376 174.302 174.700 -0.037 0.000 1.011 316 T CA -1.104 60.982 62.100 -0.023 0.000 1.014 316 T CB 1.188 70.040 68.868 -0.027 0.000 1.293 316 T HN 0.241 nan 8.240 nan 0.000 0.554 317 N N 0.021 118.699 118.700 -0.036 0.000 2.317 317 N HA 0.182 4.921 4.740 -0.001 0.000 0.245 317 N C 0.668 176.131 175.510 -0.078 0.000 1.294 317 N CA 0.200 53.226 53.050 -0.041 0.000 0.924 317 N CB 0.340 38.812 38.487 -0.024 0.000 1.186 317 N HN 0.961 nan 8.380 nan 0.000 0.495 318 T N -4.592 109.909 114.554 -0.088 0.000 2.986 318 T HA 0.251 4.601 4.350 -0.001 0.000 0.264 318 T C 0.480 175.085 174.700 -0.159 0.000 0.964 318 T CA -0.372 61.645 62.100 -0.137 0.000 0.895 318 T CB 0.398 69.195 68.868 -0.117 0.000 1.163 318 T HN 0.390 nan 8.240 nan 0.000 0.517 319 R N 1.814 122.250 120.500 -0.108 0.000 2.346 319 R HA 0.673 5.012 4.340 -0.001 0.000 0.311 319 R C -0.832 175.411 176.300 -0.096 0.000 0.983 319 R CA -0.709 55.331 56.100 -0.100 0.000 0.880 319 R CB 2.093 32.356 30.300 -0.062 0.000 1.100 319 R HN 0.310 nan 8.270 nan 0.000 0.453 320 V N -0.674 119.177 119.914 -0.105 0.000 2.604 320 V HA 0.641 4.760 4.120 -0.001 0.000 0.305 320 V C -0.387 175.651 176.094 -0.093 0.000 1.043 320 V CA -0.775 61.473 62.300 -0.086 0.000 0.888 320 V CB 2.122 33.897 31.823 -0.081 0.000 0.995 320 V HN 0.658 nan 8.190 nan 0.000 0.429 321 S N 4.012 119.660 115.700 -0.087 0.000 2.501 321 S HA 0.776 5.246 4.470 -0.001 0.000 0.301 321 S C -0.341 174.148 174.600 -0.185 0.000 1.096 321 S CA -0.792 57.316 58.200 -0.154 0.000 1.063 321 S CB 1.598 64.816 63.200 0.029 0.000 1.042 321 S HN 0.931 nan 8.310 nan 0.000 0.494 322 R N 2.245 122.521 120.500 -0.372 0.000 2.797 322 R HA 0.295 4.635 4.340 -0.001 0.000 0.274 322 R C -2.072 174.031 176.300 -0.328 0.000 1.652 322 R CA -0.249 55.718 56.100 -0.222 0.000 1.175 322 R CB 0.451 30.689 30.300 -0.104 0.000 1.283 322 R HN 0.710 nan 8.270 nan 0.000 0.513 323 Y N 1.002 121.308 120.300 0.010 0.000 2.387 323 Y HA 0.432 4.982 4.550 -0.001 0.000 0.336 323 Y C 0.372 176.295 175.900 0.037 0.000 1.067 323 Y CA -0.405 57.712 58.100 0.029 0.000 1.114 323 Y CB 2.342 40.825 38.460 0.038 0.000 1.208 323 Y HN 0.477 nan 8.280 nan 0.000 0.458 324 S N 0.670 116.493 115.700 0.205 0.000 2.548 324 S HA 0.745 5.215 4.470 -0.001 0.000 0.286 324 S C -0.876 173.813 174.600 0.149 0.000 1.098 324 S CA -0.919 57.368 58.200 0.146 0.000 0.930 324 S CB 1.949 65.213 63.200 0.106 0.000 1.070 324 S HN 0.483 nan 8.310 nan 0.000 0.480 325 S N 1.481 117.269 115.700 0.146 0.000 2.779 325 S HA 0.527 4.997 4.470 -0.001 0.000 0.293 325 S C -0.783 173.951 174.600 0.223 0.000 1.150 325 S CA -0.680 57.621 58.200 0.168 0.000 1.057 325 S CB 0.561 63.877 63.200 0.193 0.000 1.021 325 S HN 0.905 nan 8.310 nan 0.000 0.485 326 S N 3.555 119.343 115.700 0.146 0.000 2.642 326 S HA 0.795 5.265 4.470 -0.001 0.000 0.309 326 S C 0.182 174.815 174.600 0.055 0.000 1.125 326 S CA -0.489 57.787 58.200 0.128 0.000 1.055 326 S CB 0.682 63.925 63.200 0.072 0.000 1.157 326 S HN 0.946 nan 8.310 nan 0.000 0.513 327 A N 3.237 126.056 122.820 -0.002 0.000 2.583 327 A HA 0.730 5.050 4.320 -0.001 0.000 0.299 327 A C -0.678 176.610 177.584 -0.493 0.000 1.258 327 A CA -1.311 50.584 52.037 -0.236 0.000 0.682 327 A CB 0.805 19.664 19.000 -0.236 0.000 1.332 327 A HN 0.655 nan 8.150 nan 0.000 0.485 328 R N 0.948 121.191 120.500 -0.428 0.000 2.537 328 R HA 0.441 4.781 4.340 -0.001 0.000 0.280 328 R C -0.943 175.020 176.300 -0.562 0.000 1.058 328 R CA 0.158 56.047 56.100 -0.352 0.000 1.057 328 R CB 0.097 30.287 30.300 -0.184 0.000 0.973 328 R HN 0.654 nan 8.270 nan 0.000 0.438 329 H N 1.453 120.471 119.070 -0.087 0.000 2.851 329 H HA 0.460 5.015 4.556 -0.001 0.000 0.372 329 H C -0.527 174.721 175.328 -0.135 0.000 1.158 329 H CA -0.776 55.199 56.048 -0.121 0.000 1.159 329 H CB 2.471 32.124 29.762 -0.183 0.000 1.757 329 H HN 0.353 nan 8.280 nan 0.000 0.546 330 K N 1.683 122.081 120.400 -0.003 0.000 2.502 330 K HA 0.393 4.712 4.320 -0.001 0.000 0.257 330 K C -0.752 175.799 176.600 -0.081 0.000 0.938 330 K CA -0.741 55.512 56.287 -0.056 0.000 0.819 330 K CB 2.664 35.140 32.500 -0.041 0.000 1.333 330 K HN 0.309 nan 8.250 nan 0.000 0.434 331 L N 3.861 125.018 121.223 -0.110 0.000 2.352 331 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 331 L C -0.148 176.670 176.870 -0.087 0.000 1.109 331 L CA -0.480 54.291 54.840 -0.115 0.000 0.952 331 L CB 0.287 42.256 42.059 -0.150 0.000 1.314 331 L HN 0.355 nan 8.230 nan 0.000 0.427 332 R N 2.321 122.785 120.500 -0.060 0.000 2.401 332 R HA 0.130 4.470 4.340 -0.001 0.000 0.299 332 R C 0.332 176.604 176.300 -0.047 0.000 1.064 332 R CA -0.217 55.858 56.100 -0.043 0.000 1.000 332 R CB 0.539 30.824 30.300 -0.026 0.000 0.973 332 R HN 0.405 nan 8.270 nan 0.000 0.438 333 R N 2.624 123.099 120.500 -0.041 0.000 2.248 333 R HA 0.120 4.460 4.340 -0.001 0.000 0.337 333 R C 0.163 176.448 176.300 -0.025 0.000 1.085 333 R CA -0.110 55.966 56.100 -0.039 0.000 0.934 333 R CB 0.435 30.718 30.300 -0.028 0.000 1.034 333 R HN 0.799 nan 8.270 nan 0.000 0.465 334 G N 4.384 113.166 108.800 -0.030 0.000 2.570 334 G HA2 0.084 4.043 3.960 -0.001 0.000 0.276 334 G HA3 0.084 4.043 3.960 -0.001 0.000 0.276 334 G C -1.453 173.439 174.900 -0.014 0.000 1.346 334 G CA -1.124 43.963 45.100 -0.021 0.000 1.034 334 G HN 0.491 nan 8.290 nan 0.000 0.512 335 P HA -0.147 nan 4.420 nan 0.000 0.219 335 P C 1.162 178.460 177.300 -0.004 0.000 1.158 335 P CA 1.890 64.987 63.100 -0.005 0.000 0.895 335 P CB 0.126 31.824 31.700 -0.004 0.000 0.792 336 D N -3.101 117.295 120.400 -0.007 0.000 2.340 336 D HA 0.121 4.761 4.640 -0.001 0.000 0.217 336 D C 1.184 177.479 176.300 -0.008 0.000 1.081 336 D CA 0.586 54.583 54.000 -0.005 0.000 0.842 336 D CB -0.374 40.425 40.800 -0.002 0.000 0.934 336 D HN 0.288 nan 8.370 nan 0.000 0.511 337 G N 1.067 109.859 108.800 -0.013 0.000 2.141 337 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 337 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 337 G C 0.433 175.314 174.900 -0.030 0.000 0.982 337 G CA 0.467 45.559 45.100 -0.014 0.000 0.662 337 G HN 0.692 nan 8.290 nan 0.000 0.527 338 T N -1.486 113.041 114.554 -0.045 0.000 2.934 338 T HA 0.824 5.174 4.350 -0.001 0.000 0.283 338 T C 0.467 175.112 174.700 -0.092 0.000 1.005 338 T CA 0.288 62.342 62.100 -0.077 0.000 1.041 338 T CB 2.237 71.045 68.868 -0.100 0.000 1.042 338 T HN 1.668 nan 8.240 nan 0.000 0.505 339 A N 1.533 124.279 122.820 -0.123 0.000 2.354 339 A HA 0.599 4.919 4.320 -0.001 0.000 0.269 339 A C 0.110 177.620 177.584 -0.123 0.000 1.109 339 A CA -0.734 51.230 52.037 -0.122 0.000 0.800 339 A CB 0.129 19.046 19.000 -0.139 0.000 1.045 339 A HN 0.892 nan 8.150 nan 0.000 0.489 340 E N 0.409 120.559 120.200 -0.085 0.000 2.343 340 E HA 0.565 4.915 4.350 -0.001 0.000 0.270 340 E C -1.748 174.830 176.600 -0.036 0.000 0.895 340 E CA -0.881 55.487 56.400 -0.052 0.000 0.767 340 E CB 2.313 31.994 29.700 -0.031 0.000 1.248 340 E HN 0.425 nan 8.360 nan 0.000 0.440 341 L N 0.618 121.840 121.223 -0.002 0.000 2.410 341 L HA 0.463 4.802 4.340 -0.001 0.000 0.270 341 L C -1.226 175.670 176.870 0.043 0.000 0.983 341 L CA -0.122 54.721 54.840 0.006 0.000 0.822 341 L CB 2.150 44.216 42.059 0.011 0.000 1.285 341 L HN 0.492 nan 8.230 nan 0.000 0.409 342 T N 3.121 117.703 114.554 0.048 0.000 2.749 342 T HA 0.688 5.038 4.350 -0.001 0.000 0.287 342 T C -0.382 174.386 174.700 0.115 0.000 0.970 342 T CA -0.360 61.782 62.100 0.069 0.000 0.980 342 T CB 1.007 69.904 68.868 0.048 0.000 0.924 342 T HN 0.771 nan 8.240 nan 0.000 0.456 343 T N 1.043 115.669 114.554 0.120 0.000 2.957 343 T HA 0.283 4.633 4.350 -0.001 0.000 0.336 343 T C 1.302 176.080 174.700 0.130 0.000 1.462 343 T CA -0.557 61.641 62.100 0.163 0.000 1.073 343 T CB 1.181 70.133 68.868 0.141 0.000 1.319 343 T HN 0.493 nan 8.240 nan 0.000 0.485 344 T N 2.397 117.030 114.554 0.131 0.000 2.778 344 T HA -0.085 4.265 4.350 -0.001 0.000 0.269 344 T C 2.244 176.988 174.700 0.073 0.000 1.050 344 T CA 1.558 63.708 62.100 0.084 0.000 1.137 344 T CB -0.500 68.415 68.868 0.079 0.000 0.860 344 T HN 0.777 nan 8.240 nan 0.000 0.468 345 A N 1.373 124.261 122.820 0.114 0.000 2.024 345 A HA 0.198 4.518 4.320 -0.001 0.000 0.220 345 A C 2.437 180.101 177.584 0.133 0.000 1.164 345 A CA 1.552 53.666 52.037 0.129 0.000 0.643 345 A CB -0.779 18.304 19.000 0.139 0.000 0.806 345 A HN 0.565 nan 8.150 nan 0.000 0.451 346 A N -1.650 121.263 122.820 0.156 0.000 2.275 346 A HA 0.250 4.569 4.320 -0.001 0.000 0.212 346 A C 1.865 179.554 177.584 0.176 0.000 1.201 346 A CA 1.172 53.359 52.037 0.250 0.000 0.843 346 A CB -0.819 18.354 19.000 0.288 0.000 0.873 346 A HN 0.360 nan 8.150 nan 0.000 0.492 347 T N 0.102 114.691 114.554 0.059 0.000 2.565 347 T HA -0.270 4.080 4.350 -0.001 0.000 0.265 347 T C 2.101 176.820 174.700 0.032 0.000 1.082 347 T CA 2.067 64.175 62.100 0.012 0.000 1.173 347 T CB -0.225 68.601 68.868 -0.070 0.000 0.864 347 T HN 0.620 nan 8.240 nan 0.000 0.425 348 R N -0.256 120.216 120.500 -0.045 0.000 2.115 348 R HA 0.054 4.394 4.340 -0.001 0.000 0.226 348 R C 2.322 178.780 176.300 0.263 0.000 1.100 348 R CA 0.970 57.102 56.100 0.053 0.000 0.980 348 R CB -0.491 29.742 30.300 -0.111 0.000 0.875 348 R HN 0.525 nan 8.270 nan 0.000 0.445 349 F N 0.571 120.573 119.950 0.086 0.000 2.307 349 F HA -0.248 4.278 4.527 -0.001 0.000 0.301 349 F C 1.999 177.875 175.800 0.126 0.000 1.076 349 F CA 0.617 58.696 58.000 0.131 0.000 1.383 349 F CB 0.122 39.192 39.000 0.116 0.000 1.055 349 F HN 0.100 nan 8.300 nan 0.000 0.526 350 M N 0.962 120.632 119.600 0.118 0.000 2.229 350 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 350 M C 0.849 177.207 176.300 0.097 0.000 1.063 350 M CA 1.564 56.897 55.300 0.055 0.000 1.114 350 M CB -0.336 32.334 32.600 0.118 0.000 1.387 350 M HN -0.192 nan 8.290 nan 0.000 0.420 351 K N 1.263 121.724 120.400 0.102 0.000 2.715 351 K HA 0.048 4.367 4.320 -0.001 0.000 0.248 351 K C -0.316 176.193 176.600 -0.151 0.000 1.276 351 K CA -0.229 56.071 56.287 0.023 0.000 1.209 351 K CB -0.781 31.695 32.500 -0.040 0.000 1.509 351 K HN 0.238 nan 8.250 nan 0.000 0.261 352 D N 0.376 120.604 120.400 -0.287 0.000 2.352 352 D HA -0.054 4.586 4.640 -0.001 0.000 0.238 352 D C 0.924 177.048 176.300 -0.293 0.000 1.286 352 D CA -0.076 53.644 54.000 -0.467 0.000 0.923 352 D CB 0.710 40.862 40.800 -1.080 0.000 1.146 352 D HN 0.010 nan 8.370 nan 0.000 0.471 353 L N 0.684 121.782 121.223 -0.209 0.000 2.202 353 L HA 0.032 4.371 4.340 -0.001 0.000 0.205 353 L C 1.875 178.729 176.870 -0.026 0.000 1.083 353 L CA 1.400 56.188 54.840 -0.088 0.000 0.790 353 L CB -0.833 41.203 42.059 -0.038 0.000 0.942 353 L HN 0.600 nan 8.230 nan 0.000 0.452 354 H N -0.787 118.204 119.070 -0.132 0.000 2.456 354 H HA -0.087 4.469 4.556 -0.001 0.000 0.296 354 H C 0.383 175.818 175.328 0.177 0.000 1.079 354 H CA 0.515 56.563 56.048 -0.001 0.000 1.322 354 H CB -0.235 29.523 29.762 -0.006 0.000 1.388 354 H HN 0.164 nan 8.280 nan 0.000 0.538 355 F N 1.566 121.499 119.950 -0.029 0.000 2.590 355 F HA 0.064 4.591 4.527 -0.001 0.000 0.389 355 F C 0.401 176.139 175.800 -0.103 0.000 1.049 355 F CA 0.224 58.187 58.000 -0.063 0.000 1.199 355 F CB 0.447 39.428 39.000 -0.032 0.000 1.058 355 F HN 0.182 nan 8.300 nan 0.000 0.556 362 G N 2.503 111.285 108.800 -0.030 0.000 2.273 362 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.280 362 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.280 362 G C -0.158 174.751 174.900 0.015 0.000 1.047 362 G CA 1.044 46.140 45.100 -0.006 0.000 0.869 362 G HN 1.044 nan 8.290 nan 0.000 0.502 363 E N -0.809 119.404 120.200 0.022 0.000 2.256 363 E HA 0.643 4.992 4.350 -0.001 0.000 0.267 363 E C 0.426 177.119 176.600 0.155 0.000 0.892 363 E CA -0.721 55.722 56.400 0.073 0.000 0.775 363 E CB 2.228 31.974 29.700 0.076 0.000 1.207 363 E HN 0.621 nan 8.360 nan 0.000 0.420 364 V N 0.582 120.593 119.914 0.162 0.000 2.617 364 V HA 0.841 4.960 4.120 -0.001 0.000 0.298 364 V C 0.380 176.575 176.094 0.168 0.000 1.048 364 V CA -0.408 62.001 62.300 0.182 0.000 0.964 364 V CB 1.305 33.210 31.823 0.138 0.000 1.004 364 V HN 0.664 nan 8.190 nan 0.000 0.466 365 G N 3.125 111.950 108.800 0.041 0.000 2.410 365 G HA2 0.582 4.542 3.960 -0.001 0.000 0.330 365 G HA3 0.582 4.542 3.960 -0.001 0.000 0.330 365 G C -0.182 174.589 174.900 -0.214 0.000 1.142 365 G CA -1.304 43.642 45.100 -0.256 0.000 0.902 365 G HN 1.102 nan 8.290 nan 0.000 0.491 366 R N 0.442 120.833 120.500 -0.181 0.000 2.248 366 R HA 0.585 4.924 4.340 -0.001 0.000 0.337 366 R C -0.112 176.152 176.300 -0.060 0.000 1.085 366 R CA -0.304 55.733 56.100 -0.105 0.000 0.934 366 R CB 0.514 30.766 30.300 -0.079 0.000 1.034 366 R HN 0.731 nan 8.270 nan 0.000 0.465 367 G N 4.289 113.094 108.800 0.008 0.000 2.030 367 G HA2 0.291 4.251 3.960 -0.001 0.000 0.309 367 G HA3 0.291 4.251 3.960 -0.001 0.000 0.309 367 G C -0.998 174.098 174.900 0.328 0.000 1.668 367 G CA -0.866 44.329 45.100 0.159 0.000 0.926 367 G HN 0.486 nan 8.290 nan 0.000 0.652 368 I N 1.329 122.063 120.570 0.273 0.000 2.493 368 I HA 0.788 4.958 4.170 -0.001 0.000 0.298 368 I C 0.461 176.686 176.117 0.181 0.000 0.998 368 I CA -0.963 60.478 61.300 0.235 0.000 1.137 368 I CB 2.239 40.257 38.000 0.030 0.000 1.310 368 I HN 0.689 nan 8.210 nan 0.000 0.445 369 A N 5.914 128.781 122.820 0.079 0.000 2.422 369 A HA 0.574 4.894 4.320 -0.001 0.000 0.302 369 A C -1.005 176.603 177.584 0.040 0.000 1.041 369 A CA -0.560 51.424 52.037 -0.089 0.000 0.708 369 A CB 1.727 20.351 19.000 -0.626 0.000 1.257 369 A HN 0.629 nan 8.150 nan 0.000 0.414 370 L N 2.184 123.442 121.223 0.059 0.000 2.410 370 L HA 0.463 4.803 4.340 -0.001 0.000 0.273 370 L C -0.524 176.237 176.870 -0.182 0.000 1.152 370 L CA 1.043 55.819 54.840 -0.106 0.000 0.855 370 L CB 0.476 42.496 42.059 -0.065 0.000 1.129 370 L HN 0.754 nan 8.230 nan 0.000 0.463 371 T N 6.778 121.174 114.554 -0.263 0.000 2.824 371 T HA 0.605 4.954 4.350 -0.001 0.000 0.282 371 T C -0.096 174.422 174.700 -0.305 0.000 0.993 371 T CA -0.501 61.472 62.100 -0.211 0.000 0.967 371 T CB 1.709 70.479 68.868 -0.163 0.000 0.960 371 T HN 0.473 nan 8.240 nan 0.000 0.441 372 L N 2.887 123.988 121.223 -0.203 0.000 2.354 372 L HA 0.711 5.051 4.340 -0.001 0.000 0.269 372 L C -1.123 175.783 176.870 0.061 0.000 1.005 372 L CA -1.047 53.690 54.840 -0.171 0.000 0.819 372 L CB 1.506 43.511 42.059 -0.091 0.000 1.311 372 L HN 0.467 nan 8.230 nan 0.000 0.423 373 F N 0.532 120.506 119.950 0.040 0.000 2.561 373 F HA 0.434 4.961 4.527 -0.001 0.000 0.321 373 F C 0.024 175.837 175.800 0.023 0.000 1.065 373 F CA -1.650 56.369 58.000 0.031 0.000 0.934 373 F CB 1.726 40.779 39.000 0.087 0.000 1.215 373 F HN 0.389 nan 8.300 nan 0.000 0.471 374 N N 2.249 121.084 118.700 0.224 0.000 2.707 374 N HA 0.421 5.161 4.740 -0.001 0.000 0.249 374 N C -1.827 173.737 175.510 0.090 0.000 1.299 374 N CA -0.379 52.745 53.050 0.125 0.000 0.769 374 N CB 1.085 39.627 38.487 0.092 0.000 1.236 374 N HN 0.197 nan 8.380 nan 0.000 0.524 375 L N 0.396 121.669 121.223 0.084 0.000 2.352 375 L HA 0.815 5.154 4.340 -0.001 0.000 0.269 375 L C 0.700 177.595 176.870 0.042 0.000 1.034 375 L CA -1.150 53.718 54.840 0.046 0.000 0.806 375 L CB 0.347 42.422 42.059 0.028 0.000 1.244 375 L HN 0.127 nan 8.230 nan 0.000 0.447 376 A N -0.087 122.751 122.820 0.029 0.000 2.351 376 A HA 0.305 4.625 4.320 -0.001 0.000 0.257 376 A C 0.793 178.394 177.584 0.029 0.000 1.087 376 A CA -0.380 51.673 52.037 0.028 0.000 0.798 376 A CB -0.057 18.956 19.000 0.021 0.000 1.033 376 A HN 0.863 nan 8.150 nan 0.000 0.488 377 D N 1.318 121.736 120.400 0.030 0.000 2.220 377 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 377 D C 1.858 178.174 176.300 0.027 0.000 1.001 377 D CA 2.314 56.332 54.000 0.031 0.000 0.875 377 D CB -0.661 40.158 40.800 0.031 0.000 0.921 377 D HN 0.672 nan 8.370 nan 0.000 0.454 378 T N 1.581 116.149 114.554 0.022 0.000 2.622 378 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 378 T C 1.993 176.704 174.700 0.019 0.000 1.047 378 T CA 0.475 62.586 62.100 0.019 0.000 1.159 378 T CB -0.298 68.579 68.868 0.015 0.000 0.863 378 T HN 0.095 nan 8.240 nan 0.000 0.422 379 L N 0.908 122.141 121.223 0.017 0.000 2.261 379 L HA -0.030 4.309 4.340 -0.001 0.000 0.216 379 L C 2.427 179.310 176.870 0.022 0.000 1.114 379 L CA 1.183 56.032 54.840 0.014 0.000 0.777 379 L CB -1.484 40.578 42.059 0.005 0.000 0.910 379 L HN 0.355 nan 8.230 nan 0.000 0.440 380 L N -0.297 120.944 121.223 0.030 0.000 1.997 380 L HA -0.230 4.109 4.340 -0.001 0.000 0.216 380 L C 2.631 179.522 176.870 0.036 0.000 1.074 380 L CA 1.782 56.645 54.840 0.038 0.000 0.763 380 L CB -1.279 40.803 42.059 0.039 0.000 0.890 380 L HN 0.348 nan 8.230 nan 0.000 0.434 381 G N -0.500 108.318 108.800 0.030 0.000 2.469 381 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 381 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 381 G C 1.478 176.398 174.900 0.033 0.000 1.136 381 G CA 0.801 45.919 45.100 0.030 0.000 0.759 381 G HN 0.542 nan 8.290 nan 0.000 0.562 382 G N -0.034 108.784 108.800 0.030 0.000 2.625 382 G HA2 0.149 4.109 3.960 -0.001 0.000 0.214 382 G HA3 0.149 4.109 3.960 -0.001 0.000 0.214 382 G C 0.671 175.585 174.900 0.023 0.000 1.132 382 G CA -0.223 44.897 45.100 0.032 0.000 0.782 382 G HN 0.406 nan 8.290 nan 0.000 0.538 383 L N 1.069 122.308 121.223 0.027 0.000 2.349 383 L HA 0.301 4.640 4.340 -0.001 0.000 0.275 383 L C -1.967 174.923 176.870 0.034 0.000 1.115 383 L CA -1.904 52.953 54.840 0.028 0.000 0.820 383 L CB 1.278 43.373 42.059 0.060 0.000 1.135 383 L HN -0.088 nan 8.230 nan 0.000 0.445 384 P HA 0.125 nan 4.420 nan 0.000 0.272 384 P C 0.628 177.956 177.300 0.046 0.000 1.240 384 P CA -0.367 62.751 63.100 0.030 0.000 0.791 384 P CB 0.626 32.332 31.700 0.011 0.000 0.978 385 T N -0.234 114.345 114.554 0.041 0.000 2.607 385 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 385 T C 1.489 176.221 174.700 0.054 0.000 1.049 385 T CA 1.361 63.486 62.100 0.041 0.000 1.162 385 T CB -0.656 68.231 68.868 0.032 0.000 0.863 385 T HN 0.513 nan 8.240 nan 0.000 0.424 386 E N 0.813 121.048 120.200 0.058 0.000 2.113 386 E HA -0.192 4.158 4.350 -0.001 0.000 0.210 386 E C 2.290 178.979 176.600 0.148 0.000 1.040 386 E CA 1.405 57.854 56.400 0.082 0.000 0.847 386 E CB -0.483 29.262 29.700 0.074 0.000 0.755 386 E HN 0.500 nan 8.360 nan 0.000 0.459 387 L N -0.077 121.260 121.223 0.190 0.000 2.027 387 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 387 L C 2.659 179.670 176.870 0.234 0.000 1.074 387 L CA 0.586 55.640 54.840 0.357 0.000 0.745 387 L CB -0.428 41.788 42.059 0.261 0.000 0.898 387 L HN 0.110 nan 8.230 nan 0.000 0.433 388 I N -0.189 120.456 120.570 0.124 0.000 2.493 388 I HA -0.183 3.987 4.170 -0.001 0.000 0.254 388 I C 2.187 178.307 176.117 0.006 0.000 1.160 388 I CA 1.255 62.594 61.300 0.066 0.000 1.445 388 I CB -0.137 37.894 38.000 0.052 0.000 1.086 388 I HN 0.060 nan 8.210 nan 0.000 0.433 389 S N -0.964 114.735 115.700 -0.002 0.000 2.603 389 S HA 0.033 4.503 4.470 -0.001 0.000 0.220 389 S C 2.019 176.549 174.600 -0.117 0.000 0.967 389 S CA 0.573 58.746 58.200 -0.044 0.000 0.920 389 S CB -0.105 63.083 63.200 -0.021 0.000 0.773 389 S HN 0.410 nan 8.310 nan 0.000 0.529 390 S N 1.471 117.058 115.700 -0.188 0.000 2.335 390 S HA 0.130 4.600 4.470 -0.001 0.000 0.216 390 S C 1.837 176.195 174.600 -0.403 0.000 1.032 390 S CA 1.285 59.246 58.200 -0.398 0.000 1.000 390 S CB -0.050 62.592 63.200 -0.930 0.000 0.928 390 S HN 0.639 nan 8.310 nan 0.000 0.434 391 A N -1.762 120.823 122.820 -0.392 0.000 2.150 391 A HA 0.587 4.907 4.320 -0.001 0.000 0.191 391 A C 0.996 178.467 177.584 -0.188 0.000 1.591 391 A CA 0.716 52.563 52.037 -0.317 0.000 1.142 391 A CB 0.516 19.297 19.000 -0.366 0.000 1.326 391 A HN 1.055 nan 8.150 nan 0.000 0.470 392 G N -1.450 107.264 108.800 -0.143 0.000 2.321 392 G HA2 0.441 4.401 3.960 -0.001 0.000 0.177 392 G HA3 0.441 4.401 3.960 -0.001 0.000 0.177 392 G C 1.157 176.070 174.900 0.022 0.000 1.072 392 G CA 0.622 45.697 45.100 -0.041 0.000 0.768 392 G HN 1.967 nan 8.290 nan 0.000 0.481 393 G N -0.717 108.109 108.800 0.043 0.000 2.148 393 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.254 393 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.254 393 G C 0.867 175.942 174.900 0.292 0.000 0.981 393 G CA 1.203 46.480 45.100 0.294 0.000 0.670 393 G HN 1.211 nan 8.290 nan 0.000 0.528 394 Q N -1.329 118.455 119.800 -0.027 0.000 2.214 394 Q HA 0.518 4.858 4.340 -0.001 0.000 0.229 394 Q C 0.674 176.477 176.000 -0.329 0.000 0.835 394 Q CA 0.017 55.774 55.803 -0.076 0.000 0.953 394 Q CB 1.457 30.157 28.738 -0.064 0.000 1.131 394 Q HN 0.519 nan 8.270 nan 0.000 0.501 395 L N 0.882 121.707 121.223 -0.662 0.000 2.410 395 L HA 0.602 4.941 4.340 -0.001 0.000 0.270 395 L C -1.688 174.387 176.870 -1.325 0.000 0.983 395 L CA -0.700 53.684 54.840 -0.761 0.000 0.822 395 L CB 1.513 43.213 42.059 -0.600 0.000 1.285 395 L HN -0.084 nan 8.230 nan 0.000 0.409 396 F N 1.637 121.232 119.950 -0.592 0.000 2.741 396 F HA 0.459 4.986 4.527 -0.001 0.000 0.311 396 F C -1.248 174.173 175.800 -0.632 0.000 1.149 396 F CA -0.925 56.775 58.000 -0.501 0.000 0.930 396 F CB 1.216 39.997 39.000 -0.364 0.000 1.312 396 F HN 0.117 nan 8.300 nan 0.000 0.450 397 Y N 0.242 120.612 120.300 0.116 0.000 2.549 397 Y HA 0.756 5.305 4.550 -0.001 0.000 0.339 397 Y C 0.032 176.046 175.900 0.190 0.000 1.053 397 Y CA -0.850 57.276 58.100 0.043 0.000 1.105 397 Y CB 2.436 40.844 38.460 -0.086 0.000 1.258 397 Y HN 0.631 nan 8.280 nan 0.000 0.478 398 S N 0.748 116.657 115.700 0.348 0.000 2.596 398 S HA 0.830 5.299 4.470 -0.001 0.000 0.270 398 S C -1.378 173.530 174.600 0.514 0.000 1.155 398 S CA -1.373 57.112 58.200 0.475 0.000 0.827 398 S CB 2.486 65.887 63.200 0.334 0.000 1.130 398 S HN 0.679 nan 8.310 nan 0.000 0.467 399 R N 0.480 121.304 120.500 0.541 0.000 2.807 399 R HA 0.667 5.006 4.340 -0.001 0.000 0.276 399 R C -2.987 173.389 176.300 0.128 0.000 0.979 399 R CA -2.447 53.865 56.100 0.353 0.000 0.928 399 R CB 1.840 32.271 30.300 0.217 0.000 1.191 399 R HN 0.485 nan 8.270 nan 0.000 0.471 400 P HA 0.082 nan 4.420 nan 0.000 0.271 400 P C -0.708 176.635 177.300 0.071 0.000 1.216 400 P CA -0.054 62.880 63.100 -0.276 0.000 0.771 400 P CB 1.084 32.395 31.700 -0.648 0.000 0.864 401 V N 3.395 123.391 119.914 0.136 0.000 2.962 401 V HA 0.282 4.401 4.120 -0.001 0.000 0.313 401 V C 0.169 176.325 176.094 0.103 0.000 1.099 401 V CA -0.990 61.403 62.300 0.155 0.000 0.971 401 V CB 2.444 34.321 31.823 0.089 0.000 1.028 401 V HN 0.234 nan 8.190 nan 0.000 0.430 402 V N 2.093 122.024 119.914 0.029 0.000 2.334 402 V HA 0.408 4.528 4.120 -0.001 0.000 0.267 402 V C 0.416 176.490 176.094 -0.035 0.000 1.040 402 V CA 0.048 62.306 62.300 -0.069 0.000 0.866 402 V CB 0.952 32.666 31.823 -0.181 0.000 1.019 402 V HN 0.873 nan 8.190 nan 0.000 0.468 403 S N 3.633 119.319 115.700 -0.022 0.000 2.525 403 S HA 0.613 5.083 4.470 -0.001 0.000 0.290 403 S C 1.472 176.059 174.600 -0.023 0.000 1.152 403 S CA 0.032 58.223 58.200 -0.014 0.000 1.072 403 S CB 1.716 64.915 63.200 -0.001 0.000 1.027 403 S HN 0.969 nan 8.310 nan 0.000 0.500 404 A N 3.929 126.737 122.820 -0.020 0.000 2.054 404 A HA -0.218 4.101 4.320 -0.001 0.000 0.223 404 A C 1.378 178.951 177.584 -0.018 0.000 1.169 404 A CA 2.419 54.444 52.037 -0.020 0.000 0.655 404 A CB -1.200 17.791 19.000 -0.015 0.000 0.812 404 A HN 1.004 nan 8.150 nan 0.000 0.462 405 N N -1.426 117.266 118.700 -0.014 0.000 2.370 405 N HA 0.345 5.085 4.740 -0.001 0.000 0.198 405 N C 0.797 176.300 175.510 -0.012 0.000 1.156 405 N CA 0.568 53.612 53.050 -0.011 0.000 0.839 405 N CB -0.252 38.231 38.487 -0.006 0.000 0.989 405 N HN 0.528 nan 8.380 nan 0.000 0.468 406 G N 0.137 108.926 108.800 -0.019 0.000 2.369 406 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.286 406 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.286 406 G C -0.800 174.096 174.900 -0.007 0.000 0.938 406 G CA 0.345 45.432 45.100 -0.021 0.000 1.271 406 G HN 0.577 nan 8.290 nan 0.000 0.488 407 E N -0.161 120.041 120.200 0.002 0.000 2.390 407 E HA 0.273 4.622 4.350 -0.001 0.000 0.277 407 E C -2.852 173.767 176.600 0.033 0.000 0.939 407 E CA -2.319 54.091 56.400 0.017 0.000 0.769 407 E CB 2.161 31.872 29.700 0.017 0.000 1.251 407 E HN -0.005 nan 8.360 nan 0.000 0.450 408 P HA -0.035 nan 4.420 nan 0.000 0.255 408 P C -1.136 176.212 177.300 0.080 0.000 1.173 408 P CA 0.900 64.042 63.100 0.071 0.000 0.780 408 P CB 0.233 31.978 31.700 0.075 0.000 0.758 409 T N 2.300 116.904 114.554 0.084 0.000 2.952 409 T HA 0.487 4.836 4.350 -0.001 0.000 0.305 409 T C -0.459 174.302 174.700 0.101 0.000 1.064 409 T CA -0.557 61.593 62.100 0.083 0.000 1.008 409 T CB 1.365 70.264 68.868 0.052 0.000 1.078 409 T HN 0.147 nan 8.240 nan 0.000 0.459 410 V N 0.418 120.406 119.914 0.124 0.000 2.815 410 V HA 0.762 4.881 4.120 -0.001 0.000 0.314 410 V C -0.382 175.775 176.094 0.104 0.000 1.064 410 V CA -1.141 61.257 62.300 0.163 0.000 0.952 410 V CB 1.865 33.858 31.823 0.283 0.000 1.020 410 V HN 0.814 nan 8.190 nan 0.000 0.439 411 K N 2.406 122.873 120.400 0.111 0.000 2.183 411 K HA 0.571 4.890 4.320 -0.001 0.000 0.274 411 K C -1.154 175.360 176.600 -0.143 0.000 1.009 411 K CA -0.793 55.463 56.287 -0.052 0.000 0.888 411 K CB 1.437 33.889 32.500 -0.080 0.000 1.078 411 K HN 0.693 nan 8.250 nan 0.000 0.459 412 L N 4.874 125.939 121.223 -0.264 0.000 2.349 412 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 412 L C -1.199 175.417 176.870 -0.425 0.000 1.115 412 L CA 0.253 54.958 54.840 -0.226 0.000 0.820 412 L CB 0.322 42.242 42.059 -0.232 0.000 1.135 412 L HN 0.533 nan 8.230 nan 0.000 0.445 413 Y N 0.362 120.715 120.300 0.088 0.000 2.512 413 Y HA 0.255 4.804 4.550 -0.001 0.000 0.348 413 Y C 1.057 177.093 175.900 0.226 0.000 0.990 413 Y CA -0.580 57.595 58.100 0.125 0.000 1.033 413 Y CB 1.963 40.487 38.460 0.107 0.000 1.259 413 Y HN 0.616 nan 8.280 nan 0.000 0.461 414 T N -1.397 113.368 114.554 0.351 0.000 3.043 414 T HA 0.078 4.428 4.350 -0.001 0.000 0.263 414 T C 0.397 175.248 174.700 0.252 0.000 1.094 414 T CA 1.119 63.393 62.100 0.290 0.000 1.127 414 T CB -0.104 68.875 68.868 0.185 0.000 0.905 414 T HN 0.489 nan 8.240 nan 0.000 0.490 415 S N -1.142 114.699 115.700 0.235 0.000 2.556 415 S HA 0.485 4.954 4.470 -0.001 0.000 0.271 415 S C 0.829 175.301 174.600 -0.213 0.000 1.135 415 S CA -0.490 57.757 58.200 0.078 0.000 0.858 415 S CB 1.605 64.805 63.200 0.000 0.000 1.114 415 S HN -0.037 nan 8.310 nan 0.000 0.468 416 V N 2.837 122.314 119.914 -0.730 0.000 2.469 416 V HA -0.117 4.003 4.120 -0.001 0.000 0.251 416 V C 2.539 178.360 176.094 -0.454 0.000 1.064 416 V CA 2.662 64.430 62.300 -0.887 0.000 1.066 416 V CB -1.019 30.136 31.823 -1.113 0.000 0.667 416 V HN 0.959 nan 8.190 nan 0.000 0.461 417 E N 1.150 121.179 120.200 -0.285 0.000 2.015 417 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 417 E C 1.997 178.511 176.600 -0.142 0.000 0.991 417 E CA 1.814 58.113 56.400 -0.169 0.000 0.802 417 E CB -0.399 29.242 29.700 -0.098 0.000 0.759 417 E HN 0.574 nan 8.360 nan 0.000 0.447 418 N N 0.624 119.273 118.700 -0.084 0.000 2.205 418 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 418 N C 1.644 177.069 175.510 -0.142 0.000 1.015 418 N CA 1.420 54.471 53.050 0.000 0.000 0.862 418 N CB -0.542 38.029 38.487 0.141 0.000 0.986 418 N HN 0.358 nan 8.380 nan 0.000 0.429 419 A N 1.321 123.899 122.820 -0.402 0.000 1.902 419 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 419 A C 2.181 179.397 177.584 -0.613 0.000 1.181 419 A CA 1.284 52.715 52.037 -1.010 0.000 0.623 419 A CB -0.529 18.052 19.000 -0.698 0.000 0.818 419 A HN 0.349 nan 8.150 nan 0.000 0.443 420 Q N -0.999 118.598 119.800 -0.338 0.000 2.167 420 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 420 Q C 1.780 177.700 176.000 -0.134 0.000 0.970 420 Q CA 1.172 56.853 55.803 -0.204 0.000 0.855 420 Q CB -0.073 28.577 28.738 -0.147 0.000 0.911 420 Q HN 0.601 nan 8.270 nan 0.000 0.438 421 Q N 0.346 120.084 119.800 -0.103 0.000 2.425 421 Q HA -0.042 4.298 4.340 -0.001 0.000 0.204 421 Q C -0.234 175.775 176.000 0.014 0.000 0.933 421 Q CA 0.466 56.249 55.803 -0.033 0.000 0.939 421 Q CB 0.268 29.001 28.738 -0.009 0.000 1.044 421 Q HN 0.300 nan 8.270 nan 0.000 0.513 422 D N 1.166 121.576 120.400 0.016 0.000 2.699 422 D HA -0.156 4.483 4.640 -0.001 0.000 0.239 422 D C -1.068 175.408 176.300 0.293 0.000 1.136 422 D CA 0.613 54.745 54.000 0.219 0.000 0.668 422 D CB -1.003 39.874 40.800 0.129 0.000 1.060 422 D HN 0.142 nan 8.370 nan 0.000 0.429 423 K N 0.633 121.221 120.400 0.312 0.000 2.357 423 K HA 0.536 4.856 4.320 -0.001 0.000 0.251 423 K C 1.027 177.746 176.600 0.198 0.000 1.069 423 K CA -0.183 56.219 56.287 0.191 0.000 0.994 423 K CB 1.188 33.761 32.500 0.122 0.000 1.411 423 K HN 0.257 nan 8.250 nan 0.000 0.450 424 G N 2.096 110.908 108.800 0.020 0.000 2.683 424 G HA2 0.152 4.112 3.960 -0.001 0.000 0.260 424 G HA3 0.152 4.112 3.960 -0.001 0.000 0.260 424 G C 0.101 174.942 174.900 -0.098 0.000 1.238 424 G CA -0.656 44.305 45.100 -0.232 0.000 0.934 424 G HN 0.491 nan 8.290 nan 0.000 0.534 425 I N 0.921 121.410 120.570 -0.135 0.000 2.371 425 I HA 0.324 4.493 4.170 -0.001 0.000 0.290 425 I C 0.875 176.960 176.117 -0.054 0.000 1.028 425 I CA -0.454 60.814 61.300 -0.053 0.000 1.345 425 I CB 1.416 39.387 38.000 -0.049 0.000 1.407 425 I HN 0.437 nan 8.210 nan 0.000 0.501 426 A N 8.274 131.081 122.820 -0.021 0.000 2.395 426 A HA 0.464 4.784 4.320 -0.001 0.000 0.286 426 A C -0.355 177.217 177.584 -0.021 0.000 1.193 426 A CA -0.067 51.960 52.037 -0.017 0.000 0.852 426 A CB 0.038 19.038 19.000 0.001 0.000 1.118 426 A HN 0.744 nan 8.150 nan 0.000 0.524 427 I N 4.878 125.427 120.570 -0.036 0.000 2.603 427 I HA 0.490 4.660 4.170 -0.001 0.000 0.300 427 I C -1.651 174.451 176.117 -0.024 0.000 1.017 427 I CA -2.613 58.655 61.300 -0.053 0.000 1.098 427 I CB 2.992 40.934 38.000 -0.096 0.000 1.279 427 I HN 0.486 nan 8.210 nan 0.000 0.437 428 P HA 0.056 nan 4.420 nan 0.000 0.224 428 P C -0.483 176.930 177.300 0.189 0.000 1.159 428 P CA 1.085 64.256 63.100 0.117 0.000 0.824 428 P CB 0.460 32.289 31.700 0.214 0.000 0.833 429 H N -2.184 116.878 119.070 -0.013 0.000 2.966 429 H HA 0.408 4.964 4.556 -0.001 0.000 0.330 429 H C -1.114 174.202 175.328 -0.020 0.000 1.292 429 H CA -0.849 55.191 56.048 -0.015 0.000 1.127 429 H CB -0.414 29.341 29.762 -0.012 0.000 1.863 429 H HN -0.295 nan 8.280 nan 0.000 0.543 430 D N 0.706 121.097 120.400 -0.015 0.000 2.472 430 D HA 0.192 4.832 4.640 -0.001 0.000 0.237 430 D C 0.300 176.511 176.300 -0.149 0.000 1.141 430 D CA 0.389 54.344 54.000 -0.074 0.000 0.875 430 D CB 0.543 41.337 40.800 -0.010 0.000 1.192 430 D HN 0.263 nan 8.370 nan 0.000 0.450 431 I N 1.792 122.268 120.570 -0.156 0.000 2.509 431 I HA 0.189 4.359 4.170 -0.001 0.000 0.293 431 I C -0.339 175.717 176.117 -0.100 0.000 1.020 431 I CA -0.766 60.442 61.300 -0.153 0.000 1.088 431 I CB 1.895 39.785 38.000 -0.182 0.000 1.267 431 I HN 0.319 nan 8.210 nan 0.000 0.430 432 D N 6.745 127.103 120.400 -0.071 0.000 2.349 432 D HA 0.311 4.950 4.640 -0.001 0.000 0.232 432 D C 0.243 176.502 176.300 -0.068 0.000 1.071 432 D CA -0.346 53.619 54.000 -0.059 0.000 0.832 432 D CB 1.468 42.249 40.800 -0.032 0.000 1.086 432 D HN 0.437 nan 8.370 nan 0.000 0.504 433 L N 2.777 123.950 121.223 -0.083 0.000 2.567 433 L HA 0.289 4.629 4.340 -0.001 0.000 0.225 433 L C 1.438 178.280 176.870 -0.046 0.000 1.119 433 L CA -0.030 54.754 54.840 -0.092 0.000 0.871 433 L CB -0.297 41.642 42.059 -0.199 0.000 1.036 433 L HN 0.623 nan 8.230 nan 0.000 0.459 434 G N 1.489 110.264 108.800 -0.043 0.000 2.692 434 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.341 434 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.341 434 G C 0.481 175.363 174.900 -0.030 0.000 0.083 434 G CA 0.025 45.100 45.100 -0.043 0.000 1.216 434 G HN 0.475 nan 8.290 nan 0.000 0.568 435 E N -0.740 119.431 120.200 -0.048 0.000 2.586 435 E HA -0.215 4.135 4.350 -0.001 0.000 0.259 435 E C 1.054 177.670 176.600 0.027 0.000 1.107 435 E CA 1.407 57.791 56.400 -0.026 0.000 0.754 435 E CB -1.913 27.777 29.700 -0.017 0.000 1.335 435 E HN 1.211 nan 8.360 nan 0.000 0.411 436 S N -0.142 115.610 115.700 0.087 0.000 2.601 436 S HA 0.475 4.944 4.470 -0.001 0.000 0.271 436 S C 0.573 175.306 174.600 0.222 0.000 1.305 436 S CA -0.715 57.568 58.200 0.137 0.000 1.022 436 S CB 2.356 65.596 63.200 0.067 0.000 0.940 436 S HN 0.332 nan 8.310 nan 0.000 0.525 437 R N 0.914 121.495 120.500 0.134 0.000 2.338 437 R HA 0.606 4.946 4.340 -0.001 0.000 0.317 437 R C -1.684 174.675 176.300 0.099 0.000 0.968 437 R CA -0.464 55.717 56.100 0.134 0.000 0.849 437 R CB 0.721 31.084 30.300 0.103 0.000 1.128 437 R HN 0.530 nan 8.270 nan 0.000 0.448 438 V N 5.364 125.300 119.914 0.036 0.000 2.555 438 V HA 0.502 4.621 4.120 -0.001 0.000 0.302 438 V C -0.846 175.296 176.094 0.080 0.000 1.038 438 V CA -0.679 61.647 62.300 0.044 0.000 0.887 438 V CB 1.891 33.582 31.823 -0.220 0.000 0.991 438 V HN 0.615 nan 8.190 nan 0.000 0.434 439 V N 6.193 126.162 119.914 0.091 0.000 2.709 439 V HA 0.643 4.762 4.120 -0.001 0.000 0.308 439 V C -1.389 174.722 176.094 0.028 0.000 1.062 439 V CA -0.493 61.846 62.300 0.066 0.000 0.901 439 V CB 1.978 33.834 31.823 0.055 0.000 1.003 439 V HN 0.673 nan 8.190 nan 0.000 0.425 440 I N 6.667 127.259 120.570 0.037 0.000 2.410 440 I HA 0.493 4.662 4.170 -0.001 0.000 0.286 440 I C -0.195 175.885 176.117 -0.062 0.000 1.009 440 I CA -0.208 61.071 61.300 -0.035 0.000 1.111 440 I CB 1.444 39.436 38.000 -0.014 0.000 1.262 440 I HN 0.919 nan 8.210 nan 0.000 0.443 441 Q N 3.919 123.651 119.800 -0.112 0.000 2.387 441 Q HA 0.537 4.877 4.340 -0.001 0.000 0.273 441 Q C -1.192 174.740 176.000 -0.114 0.000 1.089 441 Q CA -0.942 54.805 55.803 -0.094 0.000 0.824 441 Q CB 2.482 31.186 28.738 -0.057 0.000 1.367 441 Q HN 0.325 nan 8.270 nan 0.000 0.443 442 D N 1.144 121.493 120.400 -0.085 0.000 2.425 442 D HA 0.035 4.675 4.640 -0.001 0.000 0.247 442 D C -0.642 175.677 176.300 0.031 0.000 1.147 442 D CA 0.360 54.327 54.000 -0.055 0.000 0.879 442 D CB 0.639 41.416 40.800 -0.038 0.000 1.179 442 D HN 0.682 nan 8.370 nan 0.000 0.456 443 Y N 1.658 121.937 120.300 -0.035 0.000 2.609 443 Y HA 0.039 4.589 4.550 -0.001 0.000 0.281 443 Y C -0.046 175.856 175.900 0.004 0.000 1.132 443 Y CA -0.021 58.083 58.100 0.006 0.000 1.264 443 Y CB 0.959 39.450 38.460 0.052 0.000 1.325 443 Y HN 0.272 nan 8.280 nan 0.000 0.514 444 D N 0.899 121.421 120.400 0.204 0.000 2.381 444 D HA 0.109 4.749 4.640 -0.001 0.000 0.245 444 D C -1.879 174.502 176.300 0.134 0.000 1.297 444 D CA -0.363 53.722 54.000 0.142 0.000 0.931 444 D CB -0.189 40.767 40.800 0.260 0.000 1.334 444 D HN 0.079 nan 8.370 nan 0.000 0.535 445 N N 2.232 120.984 118.700 0.086 0.000 2.475 445 N HA 0.086 4.826 4.740 -0.001 0.000 0.267 445 N C -0.268 175.316 175.510 0.122 0.000 1.169 445 N CA 0.363 53.485 53.050 0.119 0.000 0.947 445 N CB 0.778 39.312 38.487 0.078 0.000 1.061 445 N HN 0.384 nan 8.380 nan 0.000 0.466 446 Q N 1.971 121.869 119.800 0.164 0.000 2.158 446 Q HA 0.017 4.357 4.340 -0.001 0.000 0.306 446 Q C -0.638 175.422 176.000 0.100 0.000 0.878 446 Q CA -0.470 55.392 55.803 0.099 0.000 1.136 446 Q CB -0.044 28.724 28.738 0.050 0.000 1.253 446 Q HN 0.672 nan 8.270 nan 0.000 0.441 447 H N 0.853 119.960 119.070 0.061 0.000 2.771 447 H HA 0.004 4.560 4.556 -0.001 0.000 0.364 447 H C 1.113 176.461 175.328 0.032 0.000 1.133 447 H CA 0.927 57.008 56.048 0.055 0.000 1.423 447 H CB 0.988 30.802 29.762 0.086 0.000 1.425 447 H HN 0.111 nan 8.280 nan 0.000 0.606 448 E N 1.748 121.662 120.200 -0.477 0.000 2.023 448 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 448 E C 1.871 178.454 176.600 -0.029 0.000 1.003 448 E CA 1.272 57.536 56.400 -0.227 0.000 0.809 448 E CB 0.065 29.601 29.700 -0.273 0.000 0.755 448 E HN 0.673 nan 8.360 nan 0.000 0.449 449 Q N 0.567 120.428 119.800 0.102 0.000 2.224 449 Q HA -0.119 4.220 4.340 -0.001 0.000 0.203 449 Q C 1.346 177.461 176.000 0.191 0.000 0.970 449 Q CA 0.893 56.820 55.803 0.207 0.000 0.865 449 Q CB 0.001 28.909 28.738 0.282 0.000 0.922 449 Q HN 0.323 nan 8.270 nan 0.000 0.445 450 D N 0.221 120.777 120.400 0.261 0.000 2.363 450 D HA -0.030 4.610 4.640 -0.001 0.000 0.220 450 D C 0.227 176.570 176.300 0.072 0.000 0.994 450 D CA 0.464 54.542 54.000 0.130 0.000 0.890 450 D CB 0.298 41.168 40.800 0.117 0.000 0.906 450 D HN -0.046 nan 8.370 nan 0.000 0.530 451 R N 1.635 122.175 120.500 0.068 0.000 2.423 451 R HA 0.337 4.677 4.340 -0.001 0.000 0.293 451 R C -2.379 173.935 176.300 0.023 0.000 1.196 451 R CA -1.377 54.744 56.100 0.035 0.000 1.262 451 R CB 1.041 31.362 30.300 0.035 0.000 1.116 451 R HN 0.038 nan 8.270 nan 0.000 0.566 452 P HA 0.201 nan 4.420 nan 0.000 0.276 452 P C -0.405 176.895 177.300 -0.001 0.000 1.244 452 P CA -0.263 62.841 63.100 0.007 0.000 0.801 452 P CB 0.724 32.424 31.700 0.001 0.000 1.006 453 T N 2.801 117.354 114.554 -0.002 0.000 2.888 453 T HA 0.182 4.532 4.350 -0.001 0.000 0.301 453 T C -2.082 172.610 174.700 -0.014 0.000 1.001 453 T CA -0.712 61.385 62.100 -0.006 0.000 1.147 453 T CB -0.602 68.263 68.868 -0.004 0.000 0.931 453 T HN 0.310 nan 8.240 nan 0.000 0.541 454 P HA 0.008 nan 4.420 nan 0.000 0.263 454 P C 0.773 178.057 177.300 -0.028 0.000 1.168 454 P CA 0.221 63.305 63.100 -0.028 0.000 0.759 454 P CB 0.360 32.044 31.700 -0.027 0.000 0.782 455 S N 4.559 120.238 115.700 -0.035 0.000 2.372 455 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 455 S C -0.483 174.100 174.600 -0.028 0.000 1.044 455 S CA 1.947 60.128 58.200 -0.032 0.000 1.050 455 S CB -1.863 61.312 63.200 -0.041 0.000 0.901 455 S HN 0.606 nan 8.310 nan 0.000 0.447 456 P HA 0.086 nan 4.420 nan 0.000 0.215 456 P C 0.394 177.682 177.300 -0.020 0.000 1.153 456 P CA 1.111 64.195 63.100 -0.026 0.000 0.853 456 P CB -0.228 31.455 31.700 -0.028 0.000 0.788 457 A N 1.467 124.275 122.820 -0.020 0.000 2.587 457 A HA 0.146 4.465 4.320 -0.001 0.000 0.233 457 A C -1.686 175.890 177.584 -0.014 0.000 1.049 457 A CA -0.591 51.436 52.037 -0.016 0.000 0.754 457 A CB -1.271 17.721 19.000 -0.014 0.000 0.977 457 A HN 0.160 nan 8.150 nan 0.000 0.509 458 P HA 0.130 nan 4.420 nan 0.000 0.267 458 P C 0.087 177.382 177.300 -0.008 0.000 1.205 458 P CA 0.030 63.123 63.100 -0.012 0.000 0.765 458 P CB 0.445 32.137 31.700 -0.014 0.000 0.828 459 S N 3.278 118.974 115.700 -0.006 0.000 2.560 459 S HA 0.053 4.523 4.470 -0.001 0.000 0.284 459 S C 0.515 175.117 174.600 0.005 0.000 1.327 459 S CA -0.809 57.391 58.200 0.000 0.000 1.055 459 S CB 0.435 63.636 63.200 0.002 0.000 0.868 459 S HN 0.582 nan 8.310 nan 0.000 0.506 460 R N 3.025 123.532 120.500 0.011 0.000 2.486 460 R HA 0.082 4.422 4.340 -0.001 0.000 0.303 460 R C -2.221 174.094 176.300 0.025 0.000 0.958 460 R CA -0.957 55.151 56.100 0.014 0.000 1.077 460 R CB -0.202 30.111 30.300 0.022 0.000 0.921 460 R HN 0.479 nan 8.270 nan 0.000 0.406 461 P HA -0.053 nan 4.420 nan 0.000 0.272 461 P C -0.058 177.272 177.300 0.051 0.000 1.223 461 P CA -0.171 62.937 63.100 0.013 0.000 0.784 461 P CB 0.371 32.047 31.700 -0.040 0.000 0.923 462 F N 2.283 122.192 119.950 -0.070 0.000 2.186 462 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 462 F C 2.126 177.866 175.800 -0.100 0.000 1.090 462 F CA 1.587 59.546 58.000 -0.068 0.000 1.307 462 F CB -0.852 38.100 39.000 -0.080 0.000 1.019 462 F HN 0.165 nan 8.300 nan 0.000 0.489 463 S N -0.332 115.146 115.700 -0.370 0.000 2.440 463 S HA -0.123 4.347 4.470 -0.001 0.000 0.240 463 S C 0.854 175.230 174.600 -0.375 0.000 1.014 463 S CA 0.895 58.811 58.200 -0.474 0.000 0.980 463 S CB -0.594 62.430 63.200 -0.293 0.000 0.775 463 S HN 0.129 nan 8.310 nan 0.000 0.499 464 V N 2.755 122.518 119.914 -0.251 0.000 2.406 464 V HA 0.489 4.608 4.120 -0.001 0.000 0.272 464 V C -0.876 175.132 176.094 -0.143 0.000 1.043 464 V CA -0.377 61.826 62.300 -0.162 0.000 0.915 464 V CB 0.580 32.349 31.823 -0.089 0.000 0.988 464 V HN 0.230 nan 8.190 nan 0.000 0.466 465 L N 7.587 128.735 121.223 -0.125 0.000 2.381 465 L HA 0.724 5.063 4.340 -0.001 0.000 0.268 465 L C -0.222 176.632 176.870 -0.026 0.000 0.997 465 L CA -0.850 53.949 54.840 -0.067 0.000 0.818 465 L CB 2.357 44.368 42.059 -0.080 0.000 1.310 465 L HN 0.604 nan 8.230 nan 0.000 0.416 466 R N 1.338 121.843 120.500 0.008 0.000 2.892 466 R HA 0.767 5.107 4.340 -0.001 0.000 0.265 466 R C -0.549 175.774 176.300 0.039 0.000 1.025 466 R CA -1.030 55.081 56.100 0.018 0.000 0.982 466 R CB 1.521 31.831 30.300 0.016 0.000 1.185 466 R HN 0.650 nan 8.270 nan 0.000 0.484 467 A N 1.958 124.802 122.820 0.040 0.000 2.567 467 A HA 0.024 4.343 4.320 -0.001 0.000 0.240 467 A C 0.453 178.066 177.584 0.048 0.000 1.053 467 A CA 0.413 52.478 52.037 0.048 0.000 0.755 467 A CB -0.275 18.750 19.000 0.042 0.000 0.978 467 A HN 0.877 nan 8.150 nan 0.000 0.507 468 N N 0.585 119.319 118.700 0.056 0.000 2.816 468 N HA -0.127 4.612 4.740 -0.001 0.000 0.247 468 N C -1.131 174.419 175.510 0.067 0.000 1.100 468 N CA 1.243 54.327 53.050 0.058 0.000 0.687 468 N CB -1.156 37.358 38.487 0.044 0.000 1.003 468 N HN 0.748 nan 8.380 nan 0.000 0.554 469 D N -0.624 119.826 120.400 0.083 0.000 2.163 469 D HA 0.509 5.148 4.640 -0.001 0.000 0.248 469 D C -0.094 176.282 176.300 0.127 0.000 1.035 469 D CA -0.242 53.821 54.000 0.104 0.000 0.872 469 D CB 1.746 42.614 40.800 0.115 0.000 1.183 469 D HN -0.044 nan 8.370 nan 0.000 0.445 470 V N 3.279 123.279 119.914 0.143 0.000 2.398 470 V HA 0.414 4.534 4.120 -0.001 0.000 0.286 470 V C 0.180 176.402 176.094 0.213 0.000 1.026 470 V CA -0.676 61.722 62.300 0.163 0.000 0.868 470 V CB 1.107 33.020 31.823 0.150 0.000 0.982 470 V HN 0.352 nan 8.190 nan 0.000 0.443 471 L N 3.772 125.137 121.223 0.236 0.000 2.332 471 L HA 0.667 5.007 4.340 -0.001 0.000 0.269 471 L C -0.852 176.189 176.870 0.285 0.000 1.016 471 L CA -0.493 54.523 54.840 0.294 0.000 0.809 471 L CB 2.185 44.458 42.059 0.357 0.000 1.280 471 L HN 0.648 nan 8.230 nan 0.000 0.447 472 W N 2.451 123.775 121.300 0.040 0.000 2.998 472 W HA 0.576 5.236 4.660 -0.001 0.000 0.335 472 W C -2.422 173.970 176.519 -0.210 0.000 1.110 472 W CA -0.882 56.439 57.345 -0.041 0.000 1.230 472 W CB 1.775 31.238 29.460 0.005 0.000 1.405 472 W HN 0.129 nan 8.180 nan 0.000 0.493 473 L N 4.426 125.488 121.223 -0.269 0.000 2.376 473 L HA 0.337 4.677 4.340 -0.001 0.000 0.275 473 L C 0.204 176.928 176.870 -0.243 0.000 0.987 473 L CA -0.466 54.143 54.840 -0.385 0.000 0.828 473 L CB 1.905 43.547 42.059 -0.695 0.000 1.249 473 L HN 0.217 nan 8.230 nan 0.000 0.409 474 S N 4.174 119.866 115.700 -0.013 0.000 2.423 474 S HA 0.615 5.084 4.470 -0.001 0.000 0.317 474 S C -0.186 174.387 174.600 -0.045 0.000 1.065 474 S CA -0.432 57.789 58.200 0.035 0.000 1.111 474 S CB 0.197 63.489 63.200 0.152 0.000 0.968 474 S HN 0.372 nan 8.310 nan 0.000 0.474 475 L N 3.528 124.690 121.223 -0.102 0.000 2.255 475 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 475 L C 1.166 178.019 176.870 -0.029 0.000 1.046 475 L CA -0.341 54.453 54.840 -0.076 0.000 0.816 475 L CB 0.900 42.882 42.059 -0.128 0.000 1.197 475 L HN 0.560 nan 8.230 nan 0.000 0.427 476 T N 1.216 115.774 114.554 0.006 0.000 3.044 476 T HA 0.124 4.474 4.350 -0.001 0.000 0.255 476 T C 0.789 175.503 174.700 0.024 0.000 1.073 476 T CA 0.629 62.740 62.100 0.018 0.000 1.125 476 T CB 0.329 69.215 68.868 0.030 0.000 0.908 476 T HN 0.581 nan 8.240 nan 0.000 0.480 477 A N 1.425 124.261 122.820 0.027 0.000 2.842 477 A HA 0.808 5.128 4.320 -0.001 0.000 0.339 477 A C 0.219 177.826 177.584 0.039 0.000 1.177 477 A CA -0.794 51.263 52.037 0.033 0.000 0.797 477 A CB 0.014 19.033 19.000 0.031 0.000 1.094 477 A HN 0.384 nan 8.150 nan 0.000 0.474 478 A N 1.460 124.317 122.820 0.063 0.000 2.313 478 A HA 0.726 5.046 4.320 -0.001 0.000 0.261 478 A C 0.175 177.834 177.584 0.125 0.000 1.090 478 A CA -0.063 52.049 52.037 0.126 0.000 0.807 478 A CB 0.361 19.472 19.000 0.186 0.000 1.055 478 A HN 0.715 nan 8.150 nan 0.000 0.492 479 E N -1.079 119.158 120.200 0.062 0.000 2.363 479 E HA 0.194 4.543 4.350 -0.001 0.000 0.281 479 E C -2.124 174.026 176.600 -0.749 0.000 0.953 479 E CA -0.372 55.902 56.400 -0.210 0.000 0.778 479 E CB 1.811 31.436 29.700 -0.126 0.000 1.220 479 E HN 0.616 nan 8.360 nan 0.000 0.431 480 Y N 2.600 122.416 120.300 -0.806 0.000 2.454 480 Y HA 0.186 4.735 4.550 -0.001 0.000 0.345 480 Y C -0.489 175.198 175.900 -0.355 0.000 0.970 480 Y CA -0.238 57.405 58.100 -0.762 0.000 1.204 480 Y CB 0.533 38.689 38.460 -0.507 0.000 1.122 480 Y HN 0.469 nan 8.280 nan 0.000 0.514 481 D N 4.009 124.252 120.400 -0.263 0.000 2.268 481 D HA 0.259 4.898 4.640 -0.001 0.000 0.249 481 D C -0.780 175.452 176.300 -0.113 0.000 1.008 481 D CA -0.196 53.748 54.000 -0.094 0.000 0.939 481 D CB 1.523 42.265 40.800 -0.096 0.000 1.170 481 D HN 0.680 nan 8.370 nan 0.000 0.468 490 N N 2.803 121.238 118.700 -0.441 0.000 2.479 490 N HA 0.495 5.235 4.740 -0.001 0.000 0.261 490 N C -3.153 172.152 175.510 -0.340 0.000 0.979 490 N CA -1.549 51.199 53.050 -0.503 0.000 0.930 490 N CB 2.132 40.450 38.487 -0.282 0.000 1.172 490 N HN 0.097 nan 8.380 nan 0.000 0.499 491 P HA 0.290 nan 4.420 nan 0.000 0.293 491 P C -1.010 176.030 177.300 -0.433 0.000 1.313 491 P CA -0.075 62.746 63.100 -0.466 0.000 0.787 491 P CB 0.981 32.383 31.700 -0.496 0.000 0.910 492 M N 3.100 122.437 119.600 -0.438 0.000 2.253 492 M HA 0.327 4.806 4.480 -0.001 0.000 0.314 492 M C -0.803 175.306 176.300 -0.318 0.000 1.019 492 M CA -0.722 54.408 55.300 -0.283 0.000 0.932 492 M CB 1.837 34.325 32.600 -0.188 0.000 1.606 492 M HN 0.259 nan 8.290 nan 0.000 0.430 493 Y N 2.326 122.451 120.300 -0.292 0.000 2.393 493 Y HA 0.315 4.864 4.550 -0.001 0.000 0.338 493 Y C 0.028 175.799 175.900 -0.216 0.000 1.029 493 Y CA -0.006 57.947 58.100 -0.246 0.000 1.239 493 Y CB 0.681 38.975 38.460 -0.276 0.000 1.170 493 Y HN 0.347 nan 8.280 nan 0.000 0.515 494 V N 3.309 123.154 119.914 -0.115 0.000 2.630 494 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 494 V C -0.197 175.868 176.094 -0.049 0.000 1.046 494 V CA -0.741 61.494 62.300 -0.107 0.000 0.934 494 V CB 1.915 33.660 31.823 -0.131 0.000 1.003 494 V HN 0.696 nan 8.190 nan 0.000 0.451 495 S N 0.597 116.270 115.700 -0.045 0.000 2.513 495 S HA 0.372 4.842 4.470 -0.001 0.000 0.299 495 S C 0.477 175.087 174.600 0.017 0.000 1.087 495 S CA -0.587 57.610 58.200 -0.006 0.000 1.012 495 S CB 1.529 64.726 63.200 -0.005 0.000 1.044 495 S HN 0.903 nan 8.310 nan 0.000 0.485 496 D N 2.212 122.632 120.400 0.034 0.000 2.197 496 D HA 0.010 4.649 4.640 -0.001 0.000 0.212 496 D C -0.000 176.353 176.300 0.090 0.000 0.963 496 D CA 0.648 54.681 54.000 0.055 0.000 0.864 496 D CB -0.456 40.370 40.800 0.044 0.000 1.009 496 D HN 0.472 nan 8.370 nan 0.000 0.479 497 T N 1.541 116.142 114.554 0.079 0.000 2.821 497 T HA 0.488 4.837 4.350 -0.001 0.000 0.307 497 T C -0.480 174.277 174.700 0.095 0.000 1.034 497 T CA -0.654 61.503 62.100 0.096 0.000 0.953 497 T CB 1.928 70.839 68.868 0.072 0.000 0.968 497 T HN 0.078 nan 8.240 nan 0.000 0.462 498 V N 2.939 122.942 119.914 0.147 0.000 3.007 498 V HA 0.818 4.938 4.120 -0.001 0.000 0.311 498 V C -1.028 175.199 176.094 0.221 0.000 1.120 498 V CA -0.338 62.041 62.300 0.132 0.000 0.980 498 V CB 2.636 34.524 31.823 0.108 0.000 1.033 498 V HN 0.813 nan 8.190 nan 0.000 0.429 499 T N 6.262 120.901 114.554 0.141 0.000 2.824 499 T HA 0.671 5.021 4.350 -0.001 0.000 0.282 499 T C -1.090 173.695 174.700 0.141 0.000 0.993 499 T CA 0.035 62.245 62.100 0.183 0.000 0.967 499 T CB 1.006 69.921 68.868 0.078 0.000 0.960 499 T HN 0.461 nan 8.240 nan 0.000 0.441 500 F N 1.840 121.782 119.950 -0.012 0.000 2.425 500 F HA 0.696 5.223 4.527 -0.001 0.000 0.331 500 F C 0.025 175.610 175.800 -0.357 0.000 1.085 500 F CA -1.012 56.953 58.000 -0.057 0.000 1.028 500 F CB 1.585 40.654 39.000 0.115 0.000 1.177 500 F HN 0.152 nan 8.300 nan 0.000 0.487 501 V N 2.778 122.669 119.914 -0.038 0.000 2.577 501 V HA 0.200 4.320 4.120 -0.001 0.000 0.294 501 V C -0.512 175.600 176.094 0.031 0.000 1.052 501 V CA -1.222 60.993 62.300 -0.142 0.000 0.891 501 V CB 1.519 33.265 31.823 -0.128 0.000 1.017 501 V HN 0.710 nan 8.190 nan 0.000 0.436 502 N N 3.543 122.268 118.700 0.042 0.000 2.438 502 N HA 0.075 4.814 4.740 -0.001 0.000 0.267 502 N C 0.999 176.572 175.510 0.105 0.000 1.222 502 N CA 0.358 53.520 53.050 0.187 0.000 0.930 502 N CB 1.893 40.528 38.487 0.248 0.000 1.083 502 N HN 0.417 nan 8.380 nan 0.000 0.476 503 V N 4.523 124.514 119.914 0.130 0.000 2.295 503 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 503 V C 2.282 178.413 176.094 0.063 0.000 1.049 503 V CA 2.321 64.675 62.300 0.089 0.000 1.024 503 V CB -0.952 30.954 31.823 0.138 0.000 0.648 503 V HN 0.825 nan 8.190 nan 0.000 0.447 504 A N -0.968 121.899 122.820 0.078 0.000 1.933 504 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 504 A C 2.360 179.973 177.584 0.048 0.000 1.175 504 A CA 2.505 54.578 52.037 0.060 0.000 0.628 504 A CB -0.686 18.354 19.000 0.066 0.000 0.814 504 A HN 0.516 nan 8.150 nan 0.000 0.444 505 T N -2.011 112.578 114.554 0.059 0.000 2.818 505 T HA 0.372 4.722 4.350 -0.001 0.000 0.246 505 T C 1.573 176.287 174.700 0.024 0.000 1.036 505 T CA 1.869 63.998 62.100 0.049 0.000 1.160 505 T CB -0.104 68.809 68.868 0.077 0.000 0.869 505 T HN 1.309 nan 8.240 nan 0.000 0.419 506 G N 0.835 109.644 108.800 0.015 0.000 2.229 506 G HA2 0.022 3.982 3.960 -0.001 0.000 0.189 506 G HA3 0.022 3.982 3.960 -0.001 0.000 0.189 506 G C 0.277 175.150 174.900 -0.045 0.000 1.000 506 G CA -0.026 45.058 45.100 -0.027 0.000 0.663 506 G HN 0.822 nan 8.290 nan 0.000 0.493 507 A N 0.651 123.470 122.820 -0.002 0.000 2.520 507 A HA 0.578 4.897 4.320 -0.001 0.000 0.245 507 A C 0.588 178.044 177.584 -0.214 0.000 1.072 507 A CA 1.382 53.419 52.037 0.000 0.000 0.761 507 A CB 0.035 19.133 19.000 0.164 0.000 1.004 507 A HN 1.205 nan 8.150 nan 0.000 0.499 508 Q N 1.220 120.846 119.800 -0.290 0.000 2.615 508 Q HA 0.824 5.163 4.340 -0.001 0.000 0.298 508 Q C -0.339 175.407 176.000 -0.422 0.000 1.023 508 Q CA -0.846 54.623 55.803 -0.557 0.000 0.768 508 Q CB 2.075 30.636 28.738 -0.297 0.000 1.500 508 Q HN 1.227 nan 8.270 nan 0.000 0.441 509 G N -0.144 108.427 108.800 -0.381 0.000 2.691 509 G HA2 0.426 4.385 3.960 -0.001 0.000 0.298 509 G HA3 0.426 4.385 3.960 -0.001 0.000 0.298 509 G C -1.524 173.370 174.900 -0.010 0.000 1.471 509 G CA -0.649 44.377 45.100 -0.122 0.000 0.912 509 G HN 0.371 nan 8.290 nan 0.000 0.553 510 V N 2.045 121.970 119.914 0.019 0.000 2.432 510 V HA 0.200 4.319 4.120 -0.001 0.000 0.271 510 V C 1.541 177.734 176.094 0.165 0.000 1.046 510 V CA 0.203 62.569 62.300 0.111 0.000 0.945 510 V CB 1.064 32.935 31.823 0.079 0.000 0.992 510 V HN 0.855 nan 8.190 nan 0.000 0.471 511 S N 3.910 119.830 115.700 0.366 0.000 2.402 511 S HA -0.194 4.276 4.470 -0.001 0.000 0.233 511 S C 2.094 177.005 174.600 0.517 0.000 1.030 511 S CA 1.230 59.810 58.200 0.632 0.000 1.003 511 S CB -0.266 63.346 63.200 0.687 0.000 0.813 511 S HN 0.739 nan 8.310 nan 0.000 0.477 512 R N 1.039 121.739 120.500 0.333 0.000 2.075 512 R HA 0.017 4.357 4.340 -0.001 0.000 0.232 512 R C 2.446 178.896 176.300 0.249 0.000 1.126 512 R CA 1.566 57.830 56.100 0.274 0.000 0.963 512 R CB -0.771 29.630 30.300 0.167 0.000 0.858 512 R HN 0.396 nan 8.270 nan 0.000 0.435 513 S N 0.060 115.857 115.700 0.163 0.000 2.446 513 S HA 0.112 4.582 4.470 -0.001 0.000 0.225 513 S C 1.061 175.695 174.600 0.055 0.000 1.016 513 S CA -0.200 58.056 58.200 0.093 0.000 0.943 513 S CB 0.035 63.260 63.200 0.042 0.000 0.786 513 S HN 0.231 nan 8.310 nan 0.000 0.508 514 L N 2.291 123.500 121.223 -0.023 0.000 2.466 514 L HA 0.258 4.597 4.340 -0.001 0.000 0.257 514 L C -0.437 176.254 176.870 -0.299 0.000 1.189 514 L CA -0.313 54.369 54.840 -0.264 0.000 0.813 514 L CB 0.582 42.304 42.059 -0.562 0.000 1.118 514 L HN 0.288 nan 8.230 nan 0.000 0.471 515 D N 1.209 121.372 120.400 -0.395 0.000 2.453 515 D HA 0.065 4.705 4.640 -0.001 0.000 0.238 515 D C -0.084 175.937 176.300 -0.465 0.000 1.088 515 D CA -0.577 53.272 54.000 -0.252 0.000 0.854 515 D CB 0.691 41.449 40.800 -0.069 0.000 1.076 515 D HN 0.517 nan 8.370 nan 0.000 0.533 516 W N 2.152 123.158 121.300 -0.490 0.000 2.678 516 W HA -0.004 4.656 4.660 -0.001 0.000 0.256 516 W C 2.243 178.367 176.519 -0.657 0.000 1.280 516 W CA -0.057 56.829 57.345 -0.766 0.000 1.345 516 W CB -0.344 28.306 29.460 -1.349 0.000 1.118 516 W HN 0.299 nan 8.180 nan 0.000 0.629 517 S N 0.661 116.280 115.700 -0.136 0.000 2.400 517 S HA -0.191 4.278 4.470 -0.001 0.000 0.232 517 S C 1.473 176.076 174.600 0.006 0.000 1.025 517 S CA 1.399 59.650 58.200 0.085 0.000 0.993 517 S CB -0.298 62.996 63.200 0.157 0.000 0.808 517 S HN 0.368 nan 8.310 nan 0.000 0.478 518 K N 0.920 121.270 120.400 -0.083 0.000 2.387 518 K HA 0.210 4.530 4.320 -0.001 0.000 0.198 518 K C -0.454 176.057 176.600 -0.148 0.000 1.022 518 K CA -0.049 56.182 56.287 -0.094 0.000 1.128 518 K CB 0.500 32.944 32.500 -0.094 0.000 0.853 518 K HN 0.125 nan 8.250 nan 0.000 0.523 519 V N 2.193 121.988 119.914 -0.199 0.000 2.583 519 V HA 0.085 4.205 4.120 -0.001 0.000 0.287 519 V C 0.508 176.506 176.094 -0.161 0.000 1.051 519 V CA -0.356 61.800 62.300 -0.239 0.000 1.010 519 V CB 1.194 32.834 31.823 -0.305 0.000 0.988 519 V HN 0.274 nan 8.190 nan 0.000 0.478 520 T N 4.301 118.753 114.554 -0.170 0.000 2.908 520 T HA 0.647 4.997 4.350 -0.001 0.000 0.290 520 T C -1.037 173.573 174.700 -0.151 0.000 1.034 520 T CA -0.756 61.257 62.100 -0.146 0.000 1.010 520 T CB 1.736 70.529 68.868 -0.124 0.000 1.068 520 T HN 0.477 nan 8.240 nan 0.000 0.481 521 L N 3.325 124.447 121.223 -0.168 0.000 2.377 521 L HA 0.416 4.756 4.340 -0.001 0.000 0.270 521 L C -0.615 176.173 176.870 -0.136 0.000 0.991 521 L CA 0.304 55.071 54.840 -0.122 0.000 0.851 521 L CB 0.450 42.471 42.059 -0.063 0.000 1.218 521 L HN 1.023 nan 8.230 nan 0.000 0.420 522 D N 4.376 124.735 120.400 -0.068 0.000 2.800 522 D HA -0.187 4.452 4.640 -0.001 0.000 0.232 522 D C 1.165 177.426 176.300 -0.065 0.000 1.137 522 D CA 1.335 55.311 54.000 -0.040 0.000 0.718 522 D CB -0.713 40.092 40.800 0.009 0.000 1.084 522 D HN 1.180 nan 8.370 nan 0.000 0.432 523 G N -0.425 108.324 108.800 -0.084 0.000 2.454 523 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.225 523 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.225 523 G C 0.505 175.342 174.900 -0.105 0.000 1.138 523 G CA 0.425 45.479 45.100 -0.077 0.000 0.667 523 G HN 0.481 nan 8.290 nan 0.000 0.512 524 R N 2.290 122.689 120.500 -0.168 0.000 2.582 524 R HA 0.440 4.780 4.340 -0.001 0.000 0.271 524 R C -2.085 174.074 176.300 -0.236 0.000 1.078 524 R CA -1.057 54.920 56.100 -0.205 0.000 1.127 524 R CB 0.596 30.717 30.300 -0.300 0.000 1.038 524 R HN 0.274 nan 8.270 nan 0.000 0.500 525 P HA 0.018 nan 4.420 nan 0.000 0.274 525 P C -0.272 177.012 177.300 -0.026 0.000 1.231 525 P CA -0.124 62.948 63.100 -0.048 0.000 0.790 525 P CB 0.607 32.325 31.700 0.030 0.000 0.951 526 L N 1.474 122.747 121.223 0.083 0.000 2.514 526 L HA 0.024 4.363 4.340 -0.001 0.000 0.280 526 L C 1.048 178.101 176.870 0.303 0.000 1.223 526 L CA 0.363 55.332 54.840 0.215 0.000 0.864 526 L CB -0.503 41.745 42.059 0.315 0.000 1.118 526 L HN 0.421 nan 8.230 nan 0.000 0.494 527 T N 0.224 114.977 114.554 0.332 0.000 2.930 527 T HA 0.187 4.536 4.350 -0.001 0.000 0.306 527 T C 0.385 175.124 174.700 0.065 0.000 1.045 527 T CA -0.673 61.551 62.100 0.207 0.000 1.134 527 T CB 0.462 69.414 68.868 0.140 0.000 0.961 527 T HN 0.729 nan 8.240 nan 0.000 0.545 528 T N 1.041 115.572 114.554 -0.039 0.000 2.799 528 T HA 0.667 5.017 4.350 -0.001 0.000 0.286 528 T C -0.311 174.311 174.700 -0.131 0.000 0.973 528 T CA -0.916 61.078 62.100 -0.177 0.000 1.035 528 T CB 0.477 69.215 68.868 -0.217 0.000 0.932 528 T HN 0.590 nan 8.240 nan 0.000 0.469 529 I N 2.240 122.723 120.570 -0.145 0.000 2.509 529 I HA 0.308 4.478 4.170 -0.001 0.000 0.293 529 I C -0.413 175.576 176.117 -0.214 0.000 1.020 529 I CA -0.953 60.273 61.300 -0.122 0.000 1.088 529 I CB 2.381 40.359 38.000 -0.037 0.000 1.267 529 I HN 0.724 nan 8.210 nan 0.000 0.430 530 Q N 5.995 125.658 119.800 -0.228 0.000 2.340 530 Q HA 0.311 4.651 4.340 -0.001 0.000 0.259 530 Q C -1.149 174.675 176.000 -0.294 0.000 0.964 530 Q CA -0.787 54.821 55.803 -0.326 0.000 0.900 530 Q CB 1.642 30.165 28.738 -0.360 0.000 1.228 530 Q HN 0.378 nan 8.270 nan 0.000 0.449 531 Q N 1.704 121.312 119.800 -0.321 0.000 2.241 531 Q HA 0.110 4.450 4.340 -0.001 0.000 0.254 531 Q C 0.242 176.177 176.000 -0.109 0.000 0.917 531 Q CA -0.256 55.475 55.803 -0.120 0.000 0.919 531 Q CB 0.815 29.501 28.738 -0.087 0.000 1.237 531 Q HN 0.689 nan 8.270 nan 0.000 0.434 532 Y N 1.349 121.577 120.300 -0.121 0.000 2.096 532 Y HA -0.290 4.260 4.550 -0.001 0.000 0.278 532 Y C 1.919 177.742 175.900 -0.130 0.000 1.192 532 Y CA 2.199 60.231 58.100 -0.113 0.000 1.143 532 Y CB 0.132 38.547 38.460 -0.073 0.000 0.963 532 Y HN 0.473 nan 8.280 nan 0.000 0.505 533 S N -1.086 114.588 115.700 -0.042 0.000 2.539 533 S HA 0.166 4.635 4.470 -0.001 0.000 0.221 533 S C 0.014 174.513 174.600 -0.167 0.000 0.987 533 S CA -0.195 57.954 58.200 -0.085 0.000 0.929 533 S CB 0.141 63.323 63.200 -0.030 0.000 0.832 533 S HN 0.169 nan 8.310 nan 0.000 0.492 534 K N 1.899 122.115 120.400 -0.306 0.000 2.376 534 K HA 0.419 4.739 4.320 -0.001 0.000 0.257 534 K C -1.016 175.057 176.600 -0.878 0.000 0.939 534 K CA -0.358 55.600 56.287 -0.548 0.000 0.809 534 K CB 1.809 33.975 32.500 -0.556 0.000 1.121 534 K HN -0.070 nan 8.250 nan 0.000 0.425 535 T N 3.259 117.433 114.554 -0.633 0.000 2.799 535 T HA 0.468 4.818 4.350 -0.001 0.000 0.286 535 T C -0.413 173.998 174.700 -0.482 0.000 0.973 535 T CA -0.290 61.481 62.100 -0.549 0.000 1.035 535 T CB 0.183 68.850 68.868 -0.334 0.000 0.932 535 T HN 0.295 nan 8.240 nan 0.000 0.469 536 F N 0.775 120.587 119.950 -0.230 0.000 2.611 536 F HA 0.613 5.139 4.527 -0.001 0.000 0.324 536 F C -0.417 175.199 175.800 -0.307 0.000 1.061 536 F CA -1.652 56.224 58.000 -0.208 0.000 0.954 536 F CB 1.633 40.572 39.000 -0.102 0.000 1.301 536 F HN 0.408 nan 8.300 nan 0.000 0.482 537 F N 1.333 121.328 119.950 0.075 0.000 2.404 537 F HA 0.486 5.013 4.527 -0.001 0.000 0.339 537 F C -0.057 175.735 175.800 -0.013 0.000 1.105 537 F CA -0.870 57.123 58.000 -0.011 0.000 1.087 537 F CB 1.264 40.199 39.000 -0.109 0.000 1.143 537 F HN -0.079 nan 8.300 nan 0.000 0.491 538 V N 5.050 125.075 119.914 0.185 0.000 2.439 538 V HA 0.279 4.399 4.120 -0.001 0.000 0.282 538 V C -0.208 175.966 176.094 0.133 0.000 1.039 538 V CA -0.660 61.716 62.300 0.126 0.000 0.913 538 V CB 1.466 33.345 31.823 0.093 0.000 0.983 538 V HN 0.425 nan 8.190 nan 0.000 0.460 539 L N 7.381 128.667 121.223 0.105 0.000 2.366 539 L HA 0.432 4.771 4.340 -0.001 0.000 0.266 539 L C -2.329 174.604 176.870 0.105 0.000 1.010 539 L CA -1.526 53.382 54.840 0.114 0.000 0.879 539 L CB 2.046 44.180 42.059 0.126 0.000 1.228 539 L HN 0.468 nan 8.230 nan 0.000 0.439 540 P HA 0.174 nan 4.420 nan 0.000 0.271 540 P C -0.792 176.560 177.300 0.087 0.000 1.220 540 P CA -0.315 62.835 63.100 0.084 0.000 0.768 540 P CB 1.621 33.365 31.700 0.074 0.000 0.848 541 L N 3.942 125.213 121.223 0.080 0.000 2.271 541 L HA 0.530 4.869 4.340 -0.001 0.000 0.265 541 L C 1.002 177.913 176.870 0.068 0.000 1.013 541 L CA -0.988 53.901 54.840 0.081 0.000 0.820 541 L CB 1.094 43.205 42.059 0.086 0.000 1.352 541 L HN 0.393 nan 8.230 nan 0.000 0.443 542 R N -0.189 120.351 120.500 0.067 0.000 2.337 542 R HA 0.588 4.928 4.340 -0.001 0.000 0.319 542 R C 0.082 176.415 176.300 0.055 0.000 0.954 542 R CA 0.055 56.188 56.100 0.055 0.000 0.840 542 R CB 1.460 31.791 30.300 0.052 0.000 1.164 542 R HN 0.919 nan 8.270 nan 0.000 0.472 543 G N 2.448 111.279 108.800 0.051 0.000 2.545 543 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 543 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 543 G C -1.121 173.816 174.900 0.062 0.000 1.314 543 G CA -0.850 44.279 45.100 0.049 0.000 0.906 543 G HN 0.336 nan 8.290 nan 0.000 0.563 544 K N -0.119 120.320 120.400 0.065 0.000 2.123 544 K HA 0.571 4.891 4.320 -0.001 0.000 0.248 544 K C 0.014 176.676 176.600 0.103 0.000 0.969 544 K CA -1.000 55.339 56.287 0.087 0.000 0.882 544 K CB 1.694 34.243 32.500 0.082 0.000 1.080 544 K HN 0.489 nan 8.250 nan 0.000 0.441 545 L N 2.533 123.841 121.223 0.141 0.000 2.407 545 L HA 0.106 4.446 4.340 -0.001 0.000 0.282 545 L C -0.554 176.460 176.870 0.240 0.000 1.110 545 L CA 0.456 55.397 54.840 0.168 0.000 0.863 545 L CB -0.190 41.963 42.059 0.157 0.000 1.207 545 L HN 0.459 nan 8.230 nan 0.000 0.454 546 S N 7.270 123.071 115.700 0.168 0.000 2.422 546 S HA 0.455 4.924 4.470 -0.001 0.000 0.283 546 S C -0.259 174.505 174.600 0.274 0.000 1.163 546 S CA -0.384 57.905 58.200 0.148 0.000 1.054 546 S CB 0.025 63.293 63.200 0.113 0.000 0.967 546 S HN 0.515 nan 8.310 nan 0.000 0.499 547 F N 0.621 120.620 119.950 0.082 0.000 2.664 547 F HA 1.009 5.536 4.527 -0.001 0.000 0.329 547 F C -0.985 174.914 175.800 0.166 0.000 1.090 547 F CA -1.593 56.336 58.000 -0.117 0.000 0.978 547 F CB 1.004 39.803 39.000 -0.335 0.000 1.378 547 F HN 0.613 nan 8.300 nan 0.000 0.495 548 W N -0.547 120.730 121.300 -0.039 0.000 2.926 548 W HA 0.520 5.180 4.660 -0.001 0.000 0.361 548 W C -1.608 174.905 176.519 -0.010 0.000 1.195 548 W CA -1.266 56.013 57.345 -0.111 0.000 1.177 548 W CB 0.477 29.847 29.460 -0.149 0.000 1.453 548 W HN 0.962 nan 8.180 nan 0.000 0.571 549 E N 1.089 121.374 120.200 0.141 0.000 2.415 549 E HA 0.327 4.676 4.350 -0.001 0.000 0.262 549 E C 1.455 178.104 176.600 0.081 0.000 1.038 549 E CA 0.709 57.147 56.400 0.064 0.000 0.921 549 E CB 1.583 31.342 29.700 0.098 0.000 0.950 549 E HN 0.718 nan 8.360 nan 0.000 0.438 550 A N 3.448 126.271 122.820 0.004 0.000 2.042 550 A HA -0.164 4.156 4.320 -0.001 0.000 0.222 550 A C 1.662 179.357 177.584 0.185 0.000 1.167 550 A CA 1.989 54.048 52.037 0.037 0.000 0.649 550 A CB -0.489 18.529 19.000 0.029 0.000 0.809 550 A HN 0.743 nan 8.150 nan 0.000 0.457 551 G N -2.520 106.395 108.800 0.191 0.000 3.581 551 G HA2 0.386 4.346 3.960 -0.001 0.000 0.248 551 G HA3 0.386 4.346 3.960 -0.001 0.000 0.248 551 G C 0.402 175.406 174.900 0.174 0.000 1.037 551 G CA 0.922 46.137 45.100 0.192 0.000 0.902 551 G HN 0.814 nan 8.290 nan 0.000 0.512 552 T N -2.968 111.703 114.554 0.195 0.000 2.910 552 T HA 0.459 4.808 4.350 -0.001 0.000 0.287 552 T C 1.038 175.804 174.700 0.111 0.000 1.050 552 T CA 0.355 62.527 62.100 0.119 0.000 1.011 552 T CB 1.363 70.278 68.868 0.079 0.000 1.195 552 T HN 0.019 nan 8.240 nan 0.000 0.540 553 T N -0.755 113.805 114.554 0.010 0.000 3.380 553 T HA 0.185 4.535 4.350 -0.001 0.000 0.250 553 T C 0.364 175.052 174.700 -0.020 0.000 1.082 553 T CA -0.313 61.751 62.100 -0.060 0.000 0.968 553 T CB -0.704 68.115 68.868 -0.081 0.000 1.027 553 T HN 0.536 nan 8.240 nan 0.000 0.575 554 K N 2.345 122.775 120.400 0.050 0.000 2.336 554 K HA 0.497 4.816 4.320 -0.001 0.000 0.290 554 K C 0.573 177.186 176.600 0.021 0.000 1.067 554 K CA -0.406 55.903 56.287 0.037 0.000 0.962 554 K CB 0.458 32.993 32.500 0.059 0.000 1.008 554 K HN 0.379 nan 8.250 nan 0.000 0.467 555 A N 2.817 125.596 122.820 -0.069 0.000 2.386 555 A HA 0.497 4.817 4.320 -0.001 0.000 0.246 555 A C 0.574 177.980 177.584 -0.296 0.000 1.089 555 A CA 0.006 51.932 52.037 -0.186 0.000 0.790 555 A CB 0.485 19.334 19.000 -0.251 0.000 1.042 555 A HN 0.751 nan 8.150 nan 0.000 0.497 556 G N -1.735 106.676 108.800 -0.648 0.000 2.644 556 G HA2 0.584 4.544 3.960 -0.001 0.000 0.307 556 G HA3 0.584 4.544 3.960 -0.001 0.000 0.307 556 G C -1.457 173.026 174.900 -0.695 0.000 1.250 556 G CA -0.427 44.117 45.100 -0.927 0.000 0.996 556 G HN 0.531 nan 8.290 nan 0.000 0.489 557 Y N 0.304 120.537 120.300 -0.111 0.000 2.485 557 Y HA 0.547 5.097 4.550 -0.001 0.000 0.345 557 Y C -1.991 174.118 175.900 0.349 0.000 0.998 557 Y CA -1.716 56.438 58.100 0.090 0.000 1.059 557 Y CB 3.241 41.770 38.460 0.117 0.000 1.234 557 Y HN 0.324 nan 8.280 nan 0.000 0.461 558 P HA 0.166 nan 4.420 nan 0.000 0.287 558 P C -0.338 177.284 177.300 0.536 0.000 1.279 558 P CA -0.441 62.929 63.100 0.450 0.000 0.867 558 P CB 1.829 33.722 31.700 0.322 0.000 1.127 559 Y N 1.633 122.159 120.300 0.376 0.000 2.243 559 Y HA 0.050 4.600 4.550 -0.001 0.000 0.293 559 Y C 0.890 177.025 175.900 0.392 0.000 1.124 559 Y CA 1.156 59.514 58.100 0.429 0.000 1.159 559 Y CB 0.227 38.850 38.460 0.271 0.000 1.008 559 Y HN 0.216 nan 8.280 nan 0.000 0.527 560 N N 1.196 120.046 118.700 0.250 0.000 3.322 560 N HA 0.038 4.777 4.740 -0.001 0.000 0.290 560 N C 0.289 175.827 175.510 0.047 0.000 1.297 560 N CA -0.065 53.008 53.050 0.039 0.000 1.167 560 N CB -0.487 38.068 38.487 0.113 0.000 1.434 560 N HN 0.594 nan 8.380 nan 0.000 0.526 561 Y N -0.149 120.131 120.300 -0.033 0.000 2.151 561 Y HA -0.202 4.348 4.550 -0.001 0.000 0.284 561 Y C 2.030 177.921 175.900 -0.016 0.000 1.166 561 Y CA 1.162 59.265 58.100 0.005 0.000 1.163 561 Y CB -0.532 37.948 38.460 0.033 0.000 0.974 561 Y HN 0.146 nan 8.280 nan 0.000 0.511 562 N N 0.308 118.867 118.700 -0.236 0.000 2.106 562 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 562 N C -0.001 175.460 175.510 -0.081 0.000 1.029 562 N CA 1.273 54.216 53.050 -0.179 0.000 0.848 562 N CB -0.313 37.987 38.487 -0.312 0.000 1.007 562 N HN 0.315 nan 8.380 nan 0.000 0.423 563 T N 0.128 114.636 114.554 -0.077 0.000 2.891 563 T HA -0.067 4.283 4.350 -0.001 0.000 0.296 563 T C 1.323 176.024 174.700 0.002 0.000 1.025 563 T CA 0.728 62.812 62.100 -0.028 0.000 1.149 563 T CB 0.789 69.657 68.868 -0.000 0.000 1.007 563 T HN 0.413 nan 8.240 nan 0.000 0.528 564 T N 0.151 114.706 114.554 0.000 0.000 3.007 564 T HA 0.160 4.510 4.350 -0.001 0.000 0.270 564 T C 1.110 175.823 174.700 0.022 0.000 1.107 564 T CA 0.250 62.356 62.100 0.009 0.000 1.118 564 T CB -0.121 68.749 68.868 0.003 0.000 0.889 564 T HN 0.794 nan 8.240 nan 0.000 0.506 565 A N 2.427 125.264 122.820 0.028 0.000 2.483 565 A HA 0.498 4.817 4.320 -0.001 0.000 0.238 565 A C 0.855 178.469 177.584 0.049 0.000 1.070 565 A CA -0.400 51.660 52.037 0.037 0.000 0.770 565 A CB 0.012 19.037 19.000 0.042 0.000 1.008 565 A HN 0.632 nan 8.150 nan 0.000 0.497 566 S N 1.984 117.713 115.700 0.048 0.000 2.580 566 S HA 0.290 4.759 4.470 -0.001 0.000 0.274 566 S C -0.005 174.636 174.600 0.069 0.000 1.329 566 S CA -0.707 57.527 58.200 0.057 0.000 1.036 566 S CB 0.904 64.135 63.200 0.051 0.000 0.919 566 S HN 0.732 nan 8.310 nan 0.000 0.515 567 D N 0.954 121.402 120.400 0.080 0.000 2.414 567 D HA 0.347 4.987 4.640 -0.001 0.000 0.259 567 D C -0.119 176.227 176.300 0.076 0.000 1.269 567 D CA 0.079 54.132 54.000 0.088 0.000 1.028 567 D CB 0.726 41.588 40.800 0.103 0.000 1.093 567 D HN 0.824 nan 8.370 nan 0.000 0.545 568 Q N -0.552 119.290 119.800 0.071 0.000 2.503 568 Q HA 0.460 4.800 4.340 -0.001 0.000 0.268 568 Q C -1.373 174.656 176.000 0.049 0.000 0.982 568 Q CA -0.602 55.240 55.803 0.065 0.000 0.907 568 Q CB 0.700 29.475 28.738 0.062 0.000 1.467 568 Q HN 0.276 nan 8.270 nan 0.000 0.394 569 I N 2.647 123.251 120.570 0.057 0.000 2.321 569 I HA 0.316 4.486 4.170 -0.001 0.000 0.291 569 I C -0.402 175.718 176.117 0.004 0.000 0.998 569 I CA -0.987 60.334 61.300 0.035 0.000 1.227 569 I CB 0.762 38.823 38.000 0.101 0.000 1.368 569 I HN 0.473 nan 8.210 nan 0.000 0.466 570 L N 7.143 128.330 121.223 -0.061 0.000 2.399 570 L HA 0.593 4.932 4.340 -0.001 0.000 0.265 570 L C -0.033 176.678 176.870 -0.264 0.000 1.089 570 L CA -0.471 54.299 54.840 -0.118 0.000 0.802 570 L CB 1.506 43.471 42.059 -0.155 0.000 1.180 570 L HN 0.506 nan 8.230 nan 0.000 0.454 571 I N 0.156 120.551 120.570 -0.293 0.000 2.802 571 I HA 0.276 4.446 4.170 -0.001 0.000 0.298 571 I C -0.554 175.420 176.117 -0.238 0.000 1.176 571 I CA -0.739 60.322 61.300 -0.397 0.000 1.025 571 I CB 2.788 40.386 38.000 -0.670 0.000 1.243 571 I HN 0.492 nan 8.210 nan 0.000 0.424 572 E N 3.378 123.460 120.200 -0.197 0.000 2.266 572 E HA 0.381 4.730 4.350 -0.001 0.000 0.277 572 E C -1.036 175.809 176.600 0.407 0.000 1.018 572 E CA -0.210 56.290 56.400 0.168 0.000 0.840 572 E CB 1.187 30.929 29.700 0.069 0.000 1.082 572 E HN 0.517 nan 8.360 nan 0.000 0.395 578 R N 1.214 121.763 120.500 0.080 0.000 2.787 578 R HA 0.817 5.156 4.340 -0.001 0.000 0.271 578 R C -0.377 175.824 176.300 -0.166 0.000 0.993 578 R CA -1.152 54.928 56.100 -0.034 0.000 0.993 578 R CB 2.402 32.660 30.300 -0.070 0.000 1.155 578 R HN 0.141 nan 8.270 nan 0.000 0.486 579 V N -0.109 119.719 119.914 -0.142 0.000 3.074 579 V HA 0.610 4.730 4.120 -0.001 0.000 0.314 579 V C -0.686 175.295 176.094 -0.190 0.000 1.117 579 V CA -0.815 61.383 62.300 -0.170 0.000 1.014 579 V CB 2.065 33.882 31.823 -0.010 0.000 1.057 579 V HN 1.082 nan 8.190 nan 0.000 0.438 580 C N 1.671 120.855 119.300 -0.194 0.000 3.046 580 C HA 0.756 5.216 4.460 -0.001 0.000 0.388 580 C C -0.810 174.091 174.990 -0.148 0.000 1.041 580 C CA -0.962 57.949 59.018 -0.179 0.000 1.241 580 C CB -0.322 27.280 27.740 -0.229 0.000 1.638 580 C HN 0.923 nan 8.230 nan 0.000 0.539 581 I N 0.229 120.705 120.570 -0.157 0.000 2.750 581 I HA 0.808 4.978 4.170 -0.001 0.000 0.308 581 I C 0.194 176.238 176.117 -0.122 0.000 1.016 581 I CA -0.361 60.835 61.300 -0.173 0.000 1.098 581 I CB 1.782 39.568 38.000 -0.357 0.000 1.279 581 I HN 0.723 nan 8.210 nan 0.000 0.454 582 S N 2.324 118.004 115.700 -0.034 0.000 2.525 582 S HA 0.706 5.175 4.470 -0.001 0.000 0.278 582 S C -0.274 174.435 174.600 0.182 0.000 1.234 582 S CA -0.235 58.001 58.200 0.060 0.000 1.058 582 S CB 0.614 63.887 63.200 0.122 0.000 0.983 582 S HN 0.820 nan 8.310 nan 0.000 0.495 583 T N 2.734 117.423 114.554 0.225 0.000 2.900 583 T HA 0.371 4.721 4.350 -0.001 0.000 0.295 583 T C -0.082 174.888 174.700 0.449 0.000 1.044 583 T CA -0.609 61.729 62.100 0.397 0.000 0.995 583 T CB 1.225 70.355 68.868 0.436 0.000 1.072 583 T HN 0.696 nan 8.240 nan 0.000 0.473 584 Y N 1.388 121.936 120.300 0.414 0.000 2.436 584 Y HA 0.382 4.932 4.550 -0.001 0.000 0.288 584 Y C 0.901 176.954 175.900 0.255 0.000 1.112 584 Y CA 0.785 59.127 58.100 0.403 0.000 1.220 584 Y CB 0.480 39.020 38.460 0.133 0.000 1.073 584 Y HN 0.847 nan 8.280 nan 0.000 0.552 585 T N -1.395 113.291 114.554 0.220 0.000 2.787 585 T HA 0.202 4.551 4.350 -0.001 0.000 0.297 585 T C -0.484 174.416 174.700 0.333 0.000 1.221 585 T CA -0.553 61.622 62.100 0.125 0.000 1.006 585 T CB 1.585 70.419 68.868 -0.056 0.000 1.328 585 T HN -0.090 nan 8.240 nan 0.000 0.509 586 T N 3.371 118.049 114.554 0.207 0.000 4.492 586 T HA 0.068 4.417 4.350 -0.001 0.000 0.222 586 T C 1.577 176.417 174.700 0.233 0.000 0.836 586 T CA -0.166 62.087 62.100 0.254 0.000 0.900 586 T CB -0.886 67.980 68.868 -0.004 0.000 1.399 586 T HN 0.428 nan 8.240 nan 0.000 0.877 587 N N 0.827 119.695 118.700 0.279 0.000 2.272 587 N HA -0.065 4.675 4.740 -0.001 0.000 0.185 587 N C 0.517 176.125 175.510 0.164 0.000 1.014 587 N CA 0.662 53.851 53.050 0.233 0.000 0.870 587 N CB 0.130 38.822 38.487 0.343 0.000 0.975 587 N HN 0.368 nan 8.380 nan 0.000 0.433 595 I N 1.851 122.333 120.570 -0.148 0.000 2.646 595 I HA 0.613 4.782 4.170 -0.001 0.000 0.299 595 I C -0.118 175.737 176.117 -0.435 0.000 1.036 595 I CA -0.800 60.330 61.300 -0.283 0.000 1.074 595 I CB 2.487 40.301 38.000 -0.310 0.000 1.258 595 I HN 0.659 nan 8.210 nan 0.000 0.430 596 S N 3.247 118.471 115.700 -0.793 0.000 2.509 596 S HA 0.867 5.337 4.470 -0.001 0.000 0.297 596 S C -0.534 173.055 174.600 -1.684 0.000 1.118 596 S CA -0.607 56.910 58.200 -1.140 0.000 1.074 596 S CB 1.860 64.383 63.200 -1.128 0.000 1.038 596 S HN 0.742 nan 8.310 nan 0.000 0.498 597 A N 2.022 124.012 122.820 -1.383 0.000 2.517 597 A HA 0.749 5.069 4.320 -0.001 0.000 0.297 597 A C -1.114 176.095 177.584 -0.625 0.000 1.050 597 A CA -0.569 50.917 52.037 -0.918 0.000 0.694 597 A CB 1.224 19.940 19.000 -0.475 0.000 1.277 597 A HN 0.639 nan 8.150 nan 0.000 0.400 598 V N 0.677 120.466 119.914 -0.208 0.000 2.994 598 V HA 0.973 5.093 4.120 -0.001 0.000 0.318 598 V C 0.343 176.467 176.094 0.050 0.000 1.085 598 V CA 0.602 62.893 62.300 -0.016 0.000 0.998 598 V CB 2.204 34.105 31.823 0.131 0.000 1.063 598 V HN 1.998 nan 8.190 nan 0.000 0.447 599 G N 2.903 111.759 108.800 0.094 0.000 2.405 599 G HA2 0.440 4.399 3.960 -0.001 0.000 0.312 599 G HA3 0.440 4.399 3.960 -0.001 0.000 0.312 599 G C -1.707 173.265 174.900 0.121 0.000 1.579 599 G CA -0.425 44.735 45.100 0.101 0.000 0.933 599 G HN 0.690 nan 8.290 nan 0.000 0.628 600 V N 3.302 123.280 119.914 0.106 0.000 2.498 600 V HA 0.382 4.502 4.120 -0.001 0.000 0.279 600 V C 0.807 176.962 176.094 0.101 0.000 1.048 600 V CA -0.433 61.929 62.300 0.104 0.000 0.967 600 V CB 1.213 33.086 31.823 0.084 0.000 0.988 600 V HN 0.617 nan 8.190 nan 0.000 0.473 601 L N 4.326 125.614 121.223 0.108 0.000 2.395 601 L HA 0.615 4.955 4.340 -0.001 0.000 0.269 601 L C 0.627 177.546 176.870 0.083 0.000 1.133 601 L CA 0.018 54.920 54.840 0.102 0.000 0.812 601 L CB 1.061 43.185 42.059 0.109 0.000 1.125 601 L HN 0.774 nan 8.230 nan 0.000 0.452 602 A N 4.532 127.400 122.820 0.079 0.000 2.269 602 A HA 0.794 5.114 4.320 -0.001 0.000 0.327 602 A C -2.378 175.250 177.584 0.073 0.000 1.112 602 A CA -1.660 50.417 52.037 0.066 0.000 0.865 602 A CB 0.363 19.397 19.000 0.056 0.000 1.227 602 A HN 0.455 nan 8.150 nan 0.000 0.498 603 P HA -0.003 nan 4.420 nan 0.000 0.270 603 P C -0.756 176.609 177.300 0.108 0.000 1.227 603 P CA 0.342 63.489 63.100 0.079 0.000 0.788 603 P CB 0.137 31.871 31.700 0.056 0.000 0.926 604 H N 1.061 120.145 119.070 0.023 0.000 2.934 604 H HA 0.294 4.849 4.556 -0.001 0.000 0.273 604 H C 0.050 175.390 175.328 0.021 0.000 1.121 604 H CA 0.889 56.951 56.048 0.024 0.000 1.451 604 H CB -0.626 29.149 29.762 0.021 0.000 1.469 604 H HN 0.372 nan 8.280 nan 0.000 0.476 605 S N 0.000 115.552 115.700 -0.246 0.000 2.498 605 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 605 S CA 0.000 58.088 58.200 -0.187 0.000 1.107 605 S CB 0.000 63.064 63.200 -0.226 0.000 0.593 605 S HN 0.000 nan 8.310 nan 0.000 0.517