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 3bg1_1_C DATA FIRST_RESID 130 DATA SEQUENCE DEIDNAKLIM KERRFTASYT FAKFSTGSML LTKDIXXXSG VSIKRLPTEL DATA SEQUENCE QRKFLFDDVY LDKEIEKVTI EARKSNPYPQ ISESSLLFKD ALDYMEKTSS DATA SEQUENCE DYNLWKLSSI LFDPVSYPYK TDNDQVKMAL LKKERHCRLT SWIVSQIGPE DATA SEQUENCE IEEKIRNSSN EIEQIFLYLL LNDVVRASKL AIESKNGHLS VLISYLGSND DATA SEQUENCE PRIRDLAELQ LQKWSTGGCS IDKNISKIYK LLSGSPFEGL FSLKELESEF DATA SEQUENCE SWLCLLNLTL CYGQIDEYSL ESLVQSHLDK FSLPYDDPIG VIFQLYAANE DATA SEQUENCE NTEKLYKEVR QRTNALDVQF CWYLIQTLRF NGTRVFSKET SDEATFAFAA DATA SEQUENCE QLEFAQLHGH SLFVSCFLND DKAAEDTIKR LVMREITLLR ASTNDHILNR DATA SEQUENCE LKIPSQLIFN AQALKDRYEG NYL 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 130 D HA 0.000 nan 4.640 nan 0.000 0.175 130 D C 0.000 176.304 176.300 0.006 0.000 2.045 130 D CA 0.000 54.003 54.000 0.006 0.000 0.868 130 D CB 0.000 40.803 40.800 0.004 0.000 0.688 131 E N 0.586 120.790 120.200 0.006 0.000 2.463 131 E HA 0.199 4.549 4.350 -0.000 0.000 0.193 131 E C 1.676 178.282 176.600 0.009 0.000 1.041 131 E CA 0.143 56.547 56.400 0.007 0.000 0.879 131 E CB 0.482 30.186 29.700 0.006 0.000 0.997 131 E HN 0.658 nan 8.360 nan 0.000 0.478 132 I N -1.580 118.996 120.570 0.010 0.000 3.578 132 I HA 0.019 4.189 4.170 -0.000 0.000 0.295 132 I C 0.624 176.750 176.117 0.015 0.000 1.280 132 I CA 0.291 61.598 61.300 0.013 0.000 1.347 132 I CB -0.051 37.956 38.000 0.012 0.000 1.051 132 I HN -0.257 nan 8.210 nan 0.000 0.460 133 D N 0.922 121.330 120.400 0.013 0.000 2.349 133 D HA -0.054 4.586 4.640 -0.000 0.000 0.215 133 D C 1.274 177.583 176.300 0.014 0.000 1.016 133 D CA 0.445 54.453 54.000 0.013 0.000 0.870 133 D CB -0.258 40.548 40.800 0.010 0.000 0.917 133 D HN 0.350 nan 8.370 nan 0.000 0.524 134 N N 0.230 118.938 118.700 0.014 0.000 2.280 134 N HA 0.136 4.876 4.740 -0.000 0.000 0.192 134 N C 0.984 176.507 175.510 0.021 0.000 1.109 134 N CA 0.046 53.105 53.050 0.015 0.000 0.855 134 N CB 0.815 39.309 38.487 0.011 0.000 0.974 134 N HN 0.083 nan 8.380 nan 0.000 0.482 135 A N -0.597 122.238 122.820 0.024 0.000 2.267 135 A HA 0.158 4.478 4.320 -0.000 0.000 0.213 135 A C 1.984 179.593 177.584 0.041 0.000 1.192 135 A CA 0.592 52.648 52.037 0.031 0.000 0.851 135 A CB 0.354 19.369 19.000 0.026 0.000 0.881 135 A HN 0.019 nan 8.150 nan 0.000 0.494 136 K N -1.186 119.234 120.400 0.034 0.000 2.462 136 K HA 0.325 4.645 4.320 -0.000 0.000 0.201 136 K C 1.486 178.104 176.600 0.029 0.000 1.268 136 K CA 0.098 56.407 56.287 0.037 0.000 0.933 136 K CB 0.020 32.538 32.500 0.029 0.000 1.162 136 K HN 0.201 nan 8.250 nan 0.000 0.527 137 L N 1.175 122.410 121.223 0.020 0.000 2.109 137 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 137 L C 1.795 178.671 176.870 0.009 0.000 1.086 137 L CA 1.440 56.286 54.840 0.011 0.000 0.760 137 L CB -0.406 41.657 42.059 0.007 0.000 0.910 137 L HN 0.309 nan 8.230 nan 0.000 0.437 138 I N -0.073 120.508 120.570 0.019 0.000 2.090 138 I HA -0.367 3.803 4.170 -0.000 0.000 0.236 138 I C 2.628 178.763 176.117 0.029 0.000 1.064 138 I CA 1.506 62.820 61.300 0.022 0.000 1.324 138 I CB 0.002 38.023 38.000 0.034 0.000 1.044 138 I HN 0.223 nan 8.210 nan 0.000 0.399 139 M N -0.255 119.383 119.600 0.062 0.000 2.346 139 M HA -0.242 4.238 4.480 -0.000 0.000 0.263 139 M C 2.155 178.475 176.300 0.033 0.000 1.064 139 M CA 1.508 56.867 55.300 0.099 0.000 1.083 139 M CB -1.040 31.640 32.600 0.135 0.000 1.399 139 M HN 0.242 nan 8.290 nan 0.000 0.435 140 K N 0.664 121.071 120.400 0.012 0.000 2.062 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 140 K C 1.853 178.423 176.600 -0.049 0.000 1.051 140 K CA 1.056 57.337 56.287 -0.010 0.000 0.941 140 K CB 0.143 32.641 32.500 -0.002 0.000 0.719 140 K HN 0.315 nan 8.250 nan 0.000 0.440 141 E N -0.165 120.003 120.200 -0.053 0.000 2.106 141 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 141 E C 1.803 178.313 176.600 -0.149 0.000 0.984 141 E CA 0.754 57.107 56.400 -0.079 0.000 0.806 141 E CB 0.270 29.935 29.700 -0.057 0.000 0.750 141 E HN 0.109 nan 8.360 nan 0.000 0.458 142 R N 0.017 120.392 120.500 -0.209 0.000 2.240 142 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 142 R C 0.470 176.385 176.300 -0.641 0.000 1.011 142 R CA 0.176 55.994 56.100 -0.469 0.000 1.007 142 R CB -0.055 29.884 30.300 -0.603 0.000 0.911 142 R HN 0.041 nan 8.270 nan 0.000 0.468 143 R N -0.714 119.579 120.500 -0.346 0.000 3.762 143 R HA -0.115 4.225 4.340 -0.000 0.000 0.328 143 R C -0.907 175.292 176.300 -0.168 0.000 1.164 143 R CA 0.373 56.331 56.100 -0.237 0.000 0.861 143 R CB -2.833 27.312 30.300 -0.259 0.000 1.408 143 R HN 0.248 nan 8.270 nan 0.000 0.502 144 F N 1.459 121.361 119.950 -0.081 0.000 2.406 144 F HA 0.157 4.684 4.527 -0.000 0.000 0.358 144 F C 1.335 177.145 175.800 0.017 0.000 1.161 144 F CA -0.496 57.430 58.000 -0.123 0.000 1.185 144 F CB 0.795 39.642 39.000 -0.255 0.000 1.421 144 F HN -0.217 nan 8.300 nan 0.000 0.576 145 T N 1.868 116.584 114.554 0.270 0.000 2.788 145 T HA -0.036 4.314 4.350 -0.000 0.000 0.333 145 T C 1.249 176.125 174.700 0.294 0.000 1.090 145 T CA 0.224 62.458 62.100 0.223 0.000 1.094 145 T CB 1.149 70.129 68.868 0.187 0.000 0.999 145 T HN 0.694 nan 8.240 nan 0.000 0.549 146 A N 1.191 124.120 122.820 0.181 0.000 2.238 146 A HA 0.107 4.427 4.320 -0.000 0.000 0.208 146 A C 1.959 179.579 177.584 0.060 0.000 1.177 146 A CA 0.632 52.748 52.037 0.133 0.000 0.804 146 A CB -0.340 18.704 19.000 0.073 0.000 0.823 146 A HN 0.746 nan 8.150 nan 0.000 0.482 147 S N -0.801 114.956 115.700 0.095 0.000 2.582 147 S HA 0.316 4.786 4.470 -0.000 0.000 0.234 147 S C 0.162 174.779 174.600 0.030 0.000 0.961 147 S CA -0.671 57.548 58.200 0.031 0.000 0.953 147 S CB -0.985 62.243 63.200 0.047 0.000 0.800 147 S HN 0.588 nan 8.310 nan 0.000 0.471 148 Y N 0.380 120.692 120.300 0.021 0.000 2.354 148 Y HA 0.847 5.397 4.550 -0.000 0.000 0.322 148 Y C -0.048 175.859 175.900 0.013 0.000 1.253 148 Y CA -0.703 57.408 58.100 0.018 0.000 1.272 148 Y CB 0.860 39.323 38.460 0.005 0.000 1.255 148 Y HN 0.007 nan 8.280 nan 0.000 0.500 149 T N 3.034 117.539 114.554 -0.082 0.000 2.681 149 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 149 T C -1.542 173.331 174.700 0.288 0.000 1.157 149 T CA -0.736 61.350 62.100 -0.024 0.000 1.025 149 T CB 1.442 70.290 68.868 -0.033 0.000 1.441 149 T HN 0.733 nan 8.240 nan 0.000 0.504 150 F N -0.949 118.975 119.950 -0.044 0.000 2.599 150 F HA 0.916 5.443 4.527 -0.000 0.000 0.311 150 F C -1.155 174.608 175.800 -0.061 0.000 1.076 150 F CA -1.474 56.517 58.000 -0.016 0.000 0.937 150 F CB 1.563 40.565 39.000 0.005 0.000 1.282 150 F HN 0.723 nan 8.300 nan 0.000 0.460 151 A N 3.046 125.751 122.820 -0.192 0.000 2.530 151 A HA 0.625 4.945 4.320 -0.000 0.000 0.279 151 A C -1.412 176.001 177.584 -0.286 0.000 1.109 151 A CA -0.795 51.019 52.037 -0.372 0.000 0.763 151 A CB 1.073 19.891 19.000 -0.304 0.000 1.257 151 A HN 0.763 nan 8.150 nan 0.000 0.424 152 K N 1.754 121.975 120.400 -0.297 0.000 2.378 152 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 152 K C -1.236 175.246 176.600 -0.197 0.000 0.931 152 K CA -0.513 55.682 56.287 -0.154 0.000 0.794 152 K CB 1.977 34.500 32.500 0.039 0.000 1.181 152 K HN 0.516 nan 8.250 nan 0.000 0.425 153 F N 0.917 120.874 119.950 0.011 0.000 2.403 153 F HA 0.126 4.653 4.527 -0.000 0.000 0.320 153 F C 1.473 177.279 175.800 0.010 0.000 1.176 153 F CA 0.167 58.175 58.000 0.014 0.000 1.206 153 F CB 0.951 39.969 39.000 0.031 0.000 1.235 153 F HN 0.526 nan 8.300 nan 0.000 0.565 154 S N -1.005 114.838 115.700 0.238 0.000 2.766 154 S HA 0.355 4.824 4.470 -0.000 0.000 0.307 154 S C 0.739 175.381 174.600 0.070 0.000 1.121 154 S CA -0.276 57.994 58.200 0.116 0.000 0.980 154 S CB 1.203 64.451 63.200 0.080 0.000 1.159 154 S HN 0.553 nan 8.310 nan 0.000 0.546 155 T N 1.063 115.631 114.554 0.022 0.000 2.635 155 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 155 T C 1.501 176.176 174.700 -0.041 0.000 1.040 155 T CA 1.905 63.990 62.100 -0.024 0.000 1.156 155 T CB -1.120 67.720 68.868 -0.047 0.000 0.863 155 T HN 0.930 nan 8.240 nan 0.000 0.430 156 G N 0.237 109.029 108.800 -0.013 0.000 3.424 156 G HA2 0.332 4.292 3.960 -0.000 0.000 0.263 156 G HA3 0.332 4.292 3.960 -0.000 0.000 0.263 156 G C 0.261 175.160 174.900 -0.001 0.000 1.310 156 G CA 0.047 45.141 45.100 -0.009 0.000 1.089 156 G HN 0.322 nan 8.290 nan 0.000 0.534 157 S N -0.508 115.186 115.700 -0.010 0.000 3.706 157 S HA -0.142 4.328 4.470 -0.000 0.000 0.363 157 S C 0.687 175.421 174.600 0.223 0.000 0.999 157 S CA 0.606 58.831 58.200 0.041 0.000 1.143 157 S CB -1.120 61.972 63.200 -0.180 0.000 0.902 157 S HN 0.401 nan 8.310 nan 0.000 0.476 158 M N 0.202 119.936 119.600 0.222 0.000 2.649 158 M HA 0.715 5.195 4.480 -0.000 0.000 0.294 158 M C -0.001 176.440 176.300 0.236 0.000 1.206 158 M CA -0.722 54.692 55.300 0.189 0.000 0.928 158 M CB 0.970 33.628 32.600 0.097 0.000 1.571 158 M HN 0.340 nan 8.290 nan 0.000 0.501 159 L N 1.121 122.382 121.223 0.065 0.000 2.371 159 L HA 0.725 5.065 4.340 -0.000 0.000 0.262 159 L C -1.776 174.986 176.870 -0.181 0.000 1.006 159 L CA -0.591 54.158 54.840 -0.152 0.000 0.818 159 L CB 1.988 43.890 42.059 -0.262 0.000 1.354 159 L HN 0.599 nan 8.230 nan 0.000 0.415 160 L N 2.788 123.833 121.223 -0.297 0.000 2.410 160 L HA 0.809 5.148 4.340 -0.000 0.000 0.270 160 L C -0.781 175.721 176.870 -0.614 0.000 0.983 160 L CA -0.353 54.280 54.840 -0.344 0.000 0.822 160 L CB 2.235 44.142 42.059 -0.254 0.000 1.285 160 L HN 0.599 nan 8.230 nan 0.000 0.409 161 T N 0.035 114.256 114.554 -0.555 0.000 2.900 161 T HA 0.311 4.661 4.350 -0.000 0.000 0.303 161 T C -0.830 173.635 174.700 -0.393 0.000 1.142 161 T CA -1.064 60.651 62.100 -0.642 0.000 1.007 161 T CB 2.199 70.857 68.868 -0.349 0.000 1.156 161 T HN 0.597 nan 8.240 nan 0.000 0.490 162 K N 1.614 121.897 120.400 -0.196 0.000 2.448 162 K HA 0.406 4.726 4.320 -0.000 0.000 0.278 162 K C -0.807 175.789 176.600 -0.007 0.000 1.009 162 K CA -0.173 56.186 56.287 0.120 0.000 0.995 162 K CB 0.599 33.233 32.500 0.222 0.000 0.917 162 K HN 0.609 nan 8.250 nan 0.000 0.481 163 D N 3.514 123.920 120.400 0.009 0.000 2.726 163 D HA 0.207 4.847 4.640 -0.000 0.000 0.203 163 D C -0.717 175.580 176.300 -0.004 0.000 1.297 163 D CA -0.494 53.497 54.000 -0.015 0.000 0.863 163 D CB 0.982 41.763 40.800 -0.033 0.000 1.669 163 D HN 0.628 nan 8.370 nan 0.000 0.561 169 G N 0.711 109.526 108.800 0.025 0.000 2.718 169 G HA2 0.455 4.415 3.960 -0.000 0.000 0.123 169 G HA3 0.455 4.415 3.960 -0.000 0.000 0.123 169 G C -1.064 173.871 174.900 0.059 0.000 1.042 169 G CA 0.448 45.572 45.100 0.040 0.000 1.397 169 G HN 1.018 nan 8.290 nan 0.000 0.611 170 V N 0.177 120.125 119.914 0.056 0.000 3.167 170 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 170 V C -0.282 175.807 176.094 -0.008 0.000 1.207 170 V CA -0.376 61.955 62.300 0.052 0.000 1.059 170 V CB 1.774 33.664 31.823 0.111 0.000 1.079 170 V HN 0.708 nan 8.190 nan 0.000 0.446 171 S N 1.357 117.018 115.700 -0.065 0.000 2.411 171 S HA 0.561 5.031 4.470 -0.000 0.000 0.294 171 S C -0.568 173.982 174.600 -0.084 0.000 1.115 171 S CA -0.405 57.749 58.200 -0.077 0.000 1.071 171 S CB -0.346 62.791 63.200 -0.105 0.000 0.967 171 S HN 0.476 nan 8.310 nan 0.000 0.488 172 I N 4.911 125.454 120.570 -0.045 0.000 2.361 172 I HA 0.323 4.492 4.170 -0.000 0.000 0.282 172 I C -0.106 175.999 176.117 -0.020 0.000 1.075 172 I CA -0.622 60.660 61.300 -0.030 0.000 1.205 172 I CB 0.810 38.809 38.000 -0.003 0.000 1.406 172 I HN 0.430 nan 8.210 nan 0.000 0.481 173 K N 6.014 126.397 120.400 -0.028 0.000 2.207 173 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 173 K C -0.255 176.357 176.600 0.021 0.000 0.941 173 K CA -0.695 55.586 56.287 -0.011 0.000 0.825 173 K CB 1.403 33.885 32.500 -0.030 0.000 1.119 173 K HN 0.348 nan 8.250 nan 0.000 0.430 174 R N 4.902 125.423 120.500 0.034 0.000 2.248 174 R HA 0.138 4.478 4.340 -0.000 0.000 0.328 174 R C -0.280 176.067 176.300 0.078 0.000 1.067 174 R CA -0.679 55.461 56.100 0.066 0.000 0.924 174 R CB 0.234 30.564 30.300 0.051 0.000 1.013 174 R HN 0.631 nan 8.270 nan 0.000 0.454 175 L N 6.939 128.244 121.223 0.138 0.000 2.613 175 L HA -0.007 4.333 4.340 -0.000 0.000 0.304 175 L C -2.051 174.845 176.870 0.044 0.000 1.266 175 L CA -0.577 54.341 54.840 0.130 0.000 0.868 175 L CB -0.110 42.099 42.059 0.249 0.000 1.111 175 L HN 0.643 nan 8.230 nan 0.000 0.515 176 P HA 0.186 nan 4.420 nan 0.000 0.290 176 P C -1.123 176.116 177.300 -0.102 0.000 1.276 176 P CA -0.462 62.614 63.100 -0.040 0.000 0.808 176 P CB 0.715 32.393 31.700 -0.038 0.000 0.966 177 T N 2.214 116.730 114.554 -0.063 0.000 2.733 177 T HA 0.119 4.469 4.350 -0.000 0.000 0.294 177 T C 1.047 175.712 174.700 -0.059 0.000 0.956 177 T CA -0.314 61.737 62.100 -0.081 0.000 0.987 177 T CB 0.275 69.140 68.868 -0.006 0.000 0.920 177 T HN 0.452 nan 8.240 nan 0.000 0.470 178 E N 3.135 123.284 120.200 -0.085 0.000 2.301 178 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 178 E C 0.009 176.612 176.600 0.004 0.000 1.171 178 E CA -0.202 56.176 56.400 -0.036 0.000 1.142 178 E CB -0.087 29.588 29.700 -0.040 0.000 1.218 178 E HN 0.238 nan 8.360 nan 0.000 0.448 179 L N 1.985 123.211 121.223 0.004 0.000 2.457 179 L HA 0.278 4.618 4.340 -0.000 0.000 0.252 179 L C -1.188 175.690 176.870 0.013 0.000 1.132 179 L CA -0.598 54.256 54.840 0.024 0.000 0.938 179 L CB 1.466 43.532 42.059 0.010 0.000 1.246 179 L HN 0.073 nan 8.230 nan 0.000 0.476 180 Q N 3.956 123.765 119.800 0.017 0.000 2.340 180 Q HA 0.639 4.979 4.340 -0.000 0.000 0.259 180 Q C -0.669 175.310 176.000 -0.035 0.000 0.964 180 Q CA -0.097 55.714 55.803 0.013 0.000 0.900 180 Q CB 0.745 29.484 28.738 0.001 0.000 1.228 180 Q HN 0.506 nan 8.270 nan 0.000 0.449 181 R N 4.142 124.600 120.500 -0.071 0.000 3.146 181 R HA 0.107 4.447 4.340 -0.000 0.000 0.235 181 R C -0.004 176.106 176.300 -0.317 0.000 1.624 181 R CA -0.155 55.797 56.100 -0.247 0.000 0.995 181 R CB 0.217 30.265 30.300 -0.421 0.000 1.490 181 R HN 0.755 nan 8.270 nan 0.000 0.434 182 K N 1.480 121.805 120.400 -0.124 0.000 2.097 182 K HA -0.307 4.013 4.320 -0.000 0.000 0.223 182 K C 1.363 178.009 176.600 0.075 0.000 1.049 182 K CA 2.809 59.079 56.287 -0.029 0.000 0.956 182 K CB -0.512 31.963 32.500 -0.041 0.000 0.746 182 K HN 0.550 nan 8.250 nan 0.000 0.461 183 F N 0.861 120.837 119.950 0.044 0.000 2.271 183 F HA -0.143 4.384 4.527 -0.000 0.000 0.302 183 F C 1.614 177.409 175.800 -0.007 0.000 1.063 183 F CA 1.055 59.067 58.000 0.021 0.000 1.362 183 F CB -0.931 38.022 39.000 -0.079 0.000 1.060 183 F HN -0.045 nan 8.300 nan 0.000 0.521 184 L N -0.954 120.025 121.223 -0.407 0.000 2.353 184 L HA -0.157 4.182 4.340 -0.000 0.000 0.220 184 L C 1.268 177.875 176.870 -0.439 0.000 1.133 184 L CA 0.891 55.436 54.840 -0.491 0.000 0.798 184 L CB -0.761 40.759 42.059 -0.898 0.000 0.922 184 L HN 0.161 nan 8.230 nan 0.000 0.445 185 F N -1.426 118.451 119.950 -0.122 0.000 2.660 185 F HA 0.173 4.700 4.527 -0.000 0.000 0.302 185 F C 0.666 176.473 175.800 0.012 0.000 1.103 185 F CA -0.510 57.448 58.000 -0.070 0.000 1.340 185 F CB -0.119 38.830 39.000 -0.086 0.000 1.048 185 F HN -0.083 nan 8.300 nan 0.000 0.551 186 D N 0.176 120.714 120.400 0.230 0.000 2.391 186 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 186 D C 0.754 177.182 176.300 0.213 0.000 1.069 186 D CA -0.303 53.823 54.000 0.210 0.000 0.831 186 D CB 1.290 42.225 40.800 0.226 0.000 1.204 186 D HN -0.079 nan 8.370 nan 0.000 0.503 187 D N 2.894 123.385 120.400 0.153 0.000 2.154 187 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 187 D C 2.119 178.514 176.300 0.160 0.000 1.003 187 D CA 1.198 55.277 54.000 0.132 0.000 0.849 187 D CB -0.363 40.494 40.800 0.095 0.000 0.942 187 D HN 0.285 nan 8.370 nan 0.000 0.446 188 V N 0.887 120.907 119.914 0.176 0.000 2.252 188 V HA -0.352 3.768 4.120 -0.000 0.000 0.255 188 V C 2.257 178.508 176.094 0.263 0.000 1.071 188 V CA 2.191 64.610 62.300 0.199 0.000 1.050 188 V CB -0.890 31.054 31.823 0.202 0.000 0.654 188 V HN 0.165 nan 8.190 nan 0.000 0.448 189 Y N 0.420 120.864 120.300 0.239 0.000 2.049 189 Y HA -0.272 4.278 4.550 -0.000 0.000 0.277 189 Y C 2.321 178.261 175.900 0.068 0.000 1.143 189 Y CA 2.076 60.271 58.100 0.158 0.000 1.115 189 Y CB -0.705 37.850 38.460 0.160 0.000 0.975 189 Y HN 0.194 nan 8.280 nan 0.000 0.487 190 L N 0.848 122.092 121.223 0.036 0.000 2.013 190 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 190 L C 2.143 178.921 176.870 -0.153 0.000 1.073 190 L CA 2.587 57.323 54.840 -0.174 0.000 0.753 190 L CB -1.350 40.740 42.059 0.051 0.000 0.890 190 L HN 0.414 nan 8.230 nan 0.000 0.432 191 D N -0.434 119.955 120.400 -0.019 0.000 2.087 191 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 191 D C 2.171 178.477 176.300 0.011 0.000 0.993 191 D CA 1.572 55.577 54.000 0.008 0.000 0.828 191 D CB -0.006 40.821 40.800 0.045 0.000 0.968 191 D HN 0.368 nan 8.370 nan 0.000 0.448 192 K N 0.198 120.607 120.400 0.015 0.000 2.026 192 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 192 K C 2.120 178.705 176.600 -0.024 0.000 1.048 192 K CA 1.049 57.352 56.287 0.026 0.000 0.929 192 K CB -0.149 32.402 32.500 0.086 0.000 0.713 192 K HN 0.194 nan 8.250 nan 0.000 0.439 193 E N 0.617 120.716 120.200 -0.169 0.000 2.401 193 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 193 E C 1.649 178.284 176.600 0.058 0.000 1.023 193 E CA 0.427 56.714 56.400 -0.188 0.000 0.859 193 E CB 0.056 29.390 29.700 -0.609 0.000 0.780 193 E HN 0.316 nan 8.360 nan 0.000 0.523 194 I N 0.605 121.250 120.570 0.124 0.000 2.406 194 I HA -0.165 4.005 4.170 -0.000 0.000 0.249 194 I C 1.892 178.076 176.117 0.112 0.000 1.122 194 I CA 0.793 62.259 61.300 0.277 0.000 1.431 194 I CB -0.067 38.064 38.000 0.218 0.000 1.087 194 I HN 0.089 nan 8.210 nan 0.000 0.424 195 E N 0.794 121.038 120.200 0.073 0.000 2.333 195 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 195 E C 1.582 178.211 176.600 0.048 0.000 1.007 195 E CA 0.496 56.927 56.400 0.051 0.000 0.845 195 E CB 0.077 29.808 29.700 0.050 0.000 0.766 195 E HN 0.235 nan 8.360 nan 0.000 0.507 196 K N 0.603 121.042 120.400 0.065 0.000 2.555 196 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 196 K C 0.255 176.885 176.600 0.050 0.000 1.032 196 K CA 0.318 56.644 56.287 0.065 0.000 1.004 196 K CB 0.276 32.828 32.500 0.086 0.000 0.804 196 K HN -0.026 nan 8.250 nan 0.000 0.496 197 V N -0.364 119.564 119.914 0.024 0.000 3.126 197 V HA 0.306 4.426 4.120 -0.000 0.000 0.314 197 V C -0.184 175.878 176.094 -0.054 0.000 1.138 197 V CA -0.874 61.402 62.300 -0.039 0.000 1.034 197 V CB 2.273 34.010 31.823 -0.143 0.000 1.075 197 V HN -0.124 nan 8.190 nan 0.000 0.442 198 T N 2.948 117.463 114.554 -0.065 0.000 2.864 198 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 198 T C -0.510 174.135 174.700 -0.091 0.000 1.011 198 T CA -0.036 62.032 62.100 -0.054 0.000 0.975 198 T CB 0.437 69.296 68.868 -0.016 0.000 0.962 198 T HN 0.355 nan 8.240 nan 0.000 0.448 199 I N 2.824 123.330 120.570 -0.107 0.000 2.498 199 I HA 0.572 4.742 4.170 -0.000 0.000 0.301 199 I C 0.239 176.311 176.117 -0.076 0.000 0.984 199 I CA -0.657 60.568 61.300 -0.124 0.000 1.204 199 I CB 1.559 39.467 38.000 -0.153 0.000 1.362 199 I HN 0.541 nan 8.210 nan 0.000 0.471 200 E N 4.561 124.721 120.200 -0.067 0.000 2.343 200 E HA 0.487 4.837 4.350 -0.000 0.000 0.286 200 E C -1.399 175.186 176.600 -0.025 0.000 0.915 200 E CA -0.796 55.580 56.400 -0.040 0.000 0.784 200 E CB 1.885 31.565 29.700 -0.034 0.000 1.251 200 E HN 0.722 nan 8.360 nan 0.000 0.407 201 A N 4.026 126.839 122.820 -0.012 0.000 2.555 201 A HA 0.156 4.476 4.320 -0.000 0.000 0.233 201 A C 0.441 178.039 177.584 0.022 0.000 1.060 201 A CA -0.013 52.033 52.037 0.015 0.000 0.759 201 A CB 0.289 19.301 19.000 0.020 0.000 0.995 201 A HN 0.581 nan 8.150 nan 0.000 0.506 202 R N 0.720 121.248 120.500 0.047 0.000 2.726 202 R HA 0.146 4.486 4.340 -0.000 0.000 0.272 202 R C 1.221 177.536 176.300 0.024 0.000 1.097 202 R CA -0.220 55.900 56.100 0.034 0.000 1.198 202 R CB 0.215 30.541 30.300 0.044 0.000 1.114 202 R HN 0.818 nan 8.270 nan 0.000 0.550 203 K N 0.125 120.532 120.400 0.013 0.000 2.283 203 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 203 K C 1.173 177.778 176.600 0.009 0.000 1.048 203 K CA 1.567 57.858 56.287 0.007 0.000 0.948 203 K CB 0.164 32.663 32.500 -0.000 0.000 0.742 203 K HN 0.539 nan 8.250 nan 0.000 0.458 204 S N 0.352 116.058 115.700 0.010 0.000 2.593 204 S HA 0.076 4.546 4.470 -0.000 0.000 0.236 204 S C -0.271 174.333 174.600 0.008 0.000 0.991 204 S CA -0.560 57.642 58.200 0.003 0.000 0.963 204 S CB -0.354 62.841 63.200 -0.009 0.000 0.865 204 S HN 0.380 nan 8.310 nan 0.000 0.488 205 N N -0.813 117.909 118.700 0.036 0.000 3.951 205 N HA 0.250 4.990 4.740 -0.000 0.000 0.222 205 N C -3.157 172.440 175.510 0.144 0.000 1.352 205 N CA -1.044 52.054 53.050 0.081 0.000 0.852 205 N CB -0.031 38.479 38.487 0.038 0.000 1.444 205 N HN -0.137 nan 8.380 nan 0.000 0.473 206 P HA 0.001 nan 4.420 nan 0.000 0.237 206 P C -0.494 176.893 177.300 0.144 0.000 1.178 206 P CA 0.682 63.864 63.100 0.137 0.000 0.766 206 P CB -0.151 31.598 31.700 0.082 0.000 0.876 207 Y N 3.666 123.964 120.300 -0.003 0.000 2.650 207 Y HA 0.097 4.647 4.550 -0.000 0.000 0.342 207 Y C -1.292 174.599 175.900 -0.014 0.000 1.110 207 Y CA -3.043 55.054 58.100 -0.005 0.000 1.438 207 Y CB -0.931 37.532 38.460 0.004 0.000 1.181 207 Y HN 0.107 nan 8.280 nan 0.000 0.526 208 P HA -0.064 nan 4.420 nan 0.000 0.265 208 P C -0.802 176.496 177.300 -0.003 0.000 1.187 208 P CA 0.160 63.255 63.100 -0.009 0.000 0.766 208 P CB 0.918 32.578 31.700 -0.067 0.000 0.820 209 Q N 1.424 121.202 119.800 -0.037 0.000 2.377 209 Q HA 0.450 4.790 4.340 -0.000 0.000 0.279 209 Q C -0.752 175.182 176.000 -0.111 0.000 1.049 209 Q CA -0.875 54.898 55.803 -0.051 0.000 0.825 209 Q CB 1.594 30.340 28.738 0.013 0.000 1.401 209 Q HN 0.298 nan 8.270 nan 0.000 0.404 210 I N 1.159 121.610 120.570 -0.199 0.000 2.587 210 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 210 I C 1.048 177.185 176.117 0.033 0.000 1.134 210 I CA 0.759 61.933 61.300 -0.209 0.000 1.410 210 I CB 0.971 38.622 38.000 -0.582 0.000 1.392 210 I HN 0.648 nan 8.210 nan 0.000 0.545 211 S N 4.450 120.159 115.700 0.015 0.000 2.371 211 S HA 0.176 4.645 4.470 -0.000 0.000 0.219 211 S C 0.615 175.260 174.600 0.074 0.000 1.040 211 S CA 0.665 58.872 58.200 0.011 0.000 0.958 211 S CB 0.223 63.410 63.200 -0.022 0.000 0.860 211 S HN 0.624 nan 8.310 nan 0.000 0.487 212 E N 0.860 121.148 120.200 0.147 0.000 2.275 212 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 212 E C -1.670 175.065 176.600 0.226 0.000 0.882 212 E CA -0.240 56.292 56.400 0.221 0.000 0.758 212 E CB 1.847 31.597 29.700 0.083 0.000 1.195 212 E HN 0.185 nan 8.360 nan 0.000 0.419 213 S N 1.117 117.029 115.700 0.353 0.000 2.789 213 S HA 0.222 4.692 4.470 -0.000 0.000 0.286 213 S C -0.504 174.136 174.600 0.066 0.000 1.153 213 S CA -0.651 57.580 58.200 0.051 0.000 1.084 213 S CB 0.288 63.289 63.200 -0.331 0.000 1.036 213 S HN 0.339 nan 8.310 nan 0.000 0.484 214 S N 5.584 121.317 115.700 0.054 0.000 4.120 214 S HA 0.393 4.863 4.470 -0.000 0.000 0.196 214 S C -0.064 174.551 174.600 0.026 0.000 1.447 214 S CA -0.629 57.599 58.200 0.047 0.000 0.939 214 S CB -0.711 62.519 63.200 0.050 0.000 1.496 214 S HN 0.721 nan 8.310 nan 0.000 0.460 215 L N 3.110 124.314 121.223 -0.031 0.000 2.287 215 L HA 0.585 4.925 4.340 -0.000 0.000 0.287 215 L C -0.487 176.293 176.870 -0.151 0.000 1.022 215 L CA -0.617 54.189 54.840 -0.057 0.000 0.814 215 L CB 1.322 43.302 42.059 -0.132 0.000 1.217 215 L HN 0.467 nan 8.230 nan 0.000 0.420 216 L N 1.797 123.021 121.223 0.001 0.000 2.301 216 L HA 0.421 4.761 4.340 -0.000 0.000 0.264 216 L C 0.321 177.328 176.870 0.228 0.000 1.016 216 L CA -0.734 54.125 54.840 0.031 0.000 0.821 216 L CB 1.740 43.870 42.059 0.119 0.000 1.346 216 L HN 0.387 nan 8.230 nan 0.000 0.429 217 F N 0.206 120.307 119.950 0.252 0.000 2.146 217 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 217 F C 2.285 178.320 175.800 0.391 0.000 1.096 217 F CA 1.212 59.475 58.000 0.438 0.000 1.275 217 F CB -0.298 38.809 39.000 0.179 0.000 1.008 217 F HN 0.458 nan 8.300 nan 0.000 0.480 218 K N 0.388 121.037 120.400 0.415 0.000 2.071 218 K HA -0.286 4.034 4.320 -0.000 0.000 0.217 218 K C 1.646 178.384 176.600 0.229 0.000 1.054 218 K CA 2.072 58.514 56.287 0.258 0.000 0.937 218 K CB -0.786 31.820 32.500 0.176 0.000 0.719 218 K HN 0.287 nan 8.250 nan 0.000 0.454 219 D N 0.589 121.118 120.400 0.216 0.000 2.204 219 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 219 D C 1.909 178.231 176.300 0.036 0.000 1.006 219 D CA 1.942 56.027 54.000 0.142 0.000 0.855 219 D CB -0.442 40.443 40.800 0.142 0.000 0.946 219 D HN 0.343 nan 8.370 nan 0.000 0.448 220 A N 0.942 123.742 122.820 -0.034 0.000 1.986 220 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 220 A C 2.531 179.976 177.584 -0.231 0.000 1.171 220 A CA 1.088 52.877 52.037 -0.414 0.000 0.640 220 A CB -0.848 17.777 19.000 -0.624 0.000 0.811 220 A HN 0.259 nan 8.150 nan 0.000 0.451 221 L N -0.323 120.936 121.223 0.060 0.000 2.021 221 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 221 L C 2.211 179.239 176.870 0.263 0.000 1.074 221 L CA 1.858 56.807 54.840 0.183 0.000 0.760 221 L CB -1.025 41.149 42.059 0.192 0.000 0.889 221 L HN 0.354 nan 8.230 nan 0.000 0.433 222 D N -0.444 120.110 120.400 0.257 0.000 2.133 222 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 222 D C 1.931 178.306 176.300 0.125 0.000 0.997 222 D CA 1.668 55.793 54.000 0.208 0.000 0.840 222 D CB -0.368 40.546 40.800 0.190 0.000 0.947 222 D HN 0.406 nan 8.370 nan 0.000 0.452 223 Y N -0.029 120.175 120.300 -0.161 0.000 2.578 223 Y HA 0.147 4.697 4.550 -0.000 0.000 0.297 223 Y C 1.362 177.228 175.900 -0.058 0.000 1.176 223 Y CA 0.142 58.137 58.100 -0.176 0.000 1.315 223 Y CB -0.660 37.503 38.460 -0.495 0.000 1.031 223 Y HN -0.049 nan 8.280 nan 0.000 0.524 224 M N -0.658 119.015 119.600 0.122 0.000 2.792 224 M HA 0.357 4.837 4.480 -0.000 0.000 0.294 224 M C -0.374 175.953 176.300 0.046 0.000 1.215 224 M CA -0.704 54.666 55.300 0.117 0.000 0.883 224 M CB 1.572 34.263 32.600 0.151 0.000 1.620 224 M HN -0.121 nan 8.290 nan 0.000 0.511 225 E N 0.359 120.558 120.200 -0.002 0.000 2.171 225 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 225 E C -0.299 176.130 176.600 -0.285 0.000 0.916 225 E CA -0.418 55.906 56.400 -0.127 0.000 0.774 225 E CB 1.719 31.377 29.700 -0.070 0.000 1.128 225 E HN 0.478 nan 8.360 nan 0.000 0.403 226 K N 0.676 120.740 120.400 -0.561 0.000 2.520 226 K HA -0.132 4.188 4.320 -0.000 0.000 0.197 226 K C 1.156 177.605 176.600 -0.252 0.000 1.044 226 K CA 1.140 56.958 56.287 -0.783 0.000 0.938 226 K CB -0.059 32.092 32.500 -0.581 0.000 0.767 226 K HN 0.369 nan 8.250 nan 0.000 0.481 227 T N 0.315 114.798 114.554 -0.119 0.000 3.037 227 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 227 T C 0.754 175.478 174.700 0.040 0.000 1.073 227 T CA 0.047 62.132 62.100 -0.025 0.000 1.091 227 T CB 0.213 69.061 68.868 -0.033 0.000 0.935 227 T HN 0.255 nan 8.240 nan 0.000 0.488 228 S N 2.020 117.758 115.700 0.064 0.000 2.585 228 S HA 0.173 4.643 4.470 -0.000 0.000 0.273 228 S C 1.699 176.401 174.600 0.170 0.000 1.339 228 S CA -0.187 58.076 58.200 0.104 0.000 1.028 228 S CB 1.174 64.433 63.200 0.098 0.000 0.906 228 S HN 0.384 nan 8.310 nan 0.000 0.528 229 S N 0.606 116.392 115.700 0.145 0.000 2.419 229 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 229 S C 0.990 175.721 174.600 0.218 0.000 1.016 229 S CA 1.204 59.506 58.200 0.169 0.000 0.974 229 S CB -0.645 62.632 63.200 0.128 0.000 0.786 229 S HN 0.703 nan 8.310 nan 0.000 0.492 230 D N 0.978 121.508 120.400 0.217 0.000 2.087 230 D HA -0.124 4.516 4.640 -0.000 0.000 0.192 230 D C 1.599 178.136 176.300 0.395 0.000 0.993 230 D CA 1.546 55.722 54.000 0.293 0.000 0.828 230 D CB -0.832 40.078 40.800 0.182 0.000 0.968 230 D HN 0.521 nan 8.370 nan 0.000 0.448 231 Y N 1.922 122.339 120.300 0.195 0.000 2.181 231 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 231 Y C 1.922 177.998 175.900 0.294 0.000 1.179 231 Y CA 1.693 59.923 58.100 0.217 0.000 1.179 231 Y CB -0.227 38.320 38.460 0.146 0.000 0.973 231 Y HN -0.014 nan 8.280 nan 0.000 0.519 232 N N 0.214 119.138 118.700 0.373 0.000 2.051 232 N HA -0.207 4.533 4.740 -0.000 0.000 0.192 232 N C 1.985 177.641 175.510 0.243 0.000 1.049 232 N CA 1.532 54.819 53.050 0.395 0.000 0.845 232 N CB -1.014 37.736 38.487 0.439 0.000 1.031 232 N HN 0.434 nan 8.380 nan 0.000 0.425 233 L N 0.183 121.524 121.223 0.197 0.000 2.021 233 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 233 L C 2.059 178.853 176.870 -0.126 0.000 1.074 233 L CA 1.755 56.584 54.840 -0.017 0.000 0.760 233 L CB -0.479 41.500 42.059 -0.133 0.000 0.889 233 L HN 0.215 nan 8.230 nan 0.000 0.433 234 W N -0.066 121.202 121.300 -0.054 0.000 2.413 234 W HA -0.121 4.539 4.660 -0.000 0.000 0.315 234 W C 2.778 179.208 176.519 -0.149 0.000 1.186 234 W CA 1.487 58.850 57.345 0.029 0.000 1.326 234 W CB -0.768 28.758 29.460 0.111 0.000 1.153 234 W HN 0.023 nan 8.180 nan 0.000 0.489 235 K N 0.621 120.979 120.400 -0.069 0.000 2.127 235 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 235 K C 1.905 178.283 176.600 -0.371 0.000 1.047 235 K CA 1.689 57.825 56.287 -0.252 0.000 0.927 235 K CB -0.967 31.334 32.500 -0.331 0.000 0.716 235 K HN 0.094 nan 8.250 nan 0.000 0.450 236 L N 0.319 121.252 121.223 -0.482 0.000 1.976 236 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 236 L C 1.977 178.423 176.870 -0.706 0.000 1.071 236 L CA 2.208 56.553 54.840 -0.823 0.000 0.746 236 L CB -1.021 40.574 42.059 -0.774 0.000 0.890 236 L HN 0.237 nan 8.230 nan 0.000 0.432 237 S N -0.965 114.353 115.700 -0.636 0.000 2.365 237 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 237 S C 2.101 176.289 174.600 -0.686 0.000 1.039 237 S CA 1.586 59.309 58.200 -0.796 0.000 1.033 237 S CB -0.835 61.381 63.200 -1.640 0.000 0.887 237 S HN 0.629 nan 8.310 nan 0.000 0.447 238 S N 0.651 116.055 115.700 -0.494 0.000 2.440 238 S HA -0.068 4.402 4.470 -0.000 0.000 0.240 238 S C 1.578 176.067 174.600 -0.185 0.000 1.014 238 S CA 0.923 59.048 58.200 -0.125 0.000 0.980 238 S CB -0.444 62.768 63.200 0.020 0.000 0.775 238 S HN 0.471 nan 8.310 nan 0.000 0.499 239 I N 0.195 120.547 120.570 -0.364 0.000 2.556 239 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 239 I C 1.977 177.786 176.117 -0.512 0.000 1.105 239 I CA 0.631 61.699 61.300 -0.387 0.000 1.436 239 I CB -0.246 37.469 38.000 -0.474 0.000 1.139 239 I HN 0.253 nan 8.210 nan 0.000 0.438 240 L N -0.295 120.448 121.223 -0.800 0.000 2.141 240 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 240 L C 2.025 178.236 176.870 -1.098 0.000 1.094 240 L CA 1.610 55.685 54.840 -1.276 0.000 0.763 240 L CB -0.361 40.575 42.059 -1.872 0.000 0.908 240 L HN 0.201 nan 8.230 nan 0.000 0.437 241 F N -1.986 117.788 119.950 -0.293 0.000 2.557 241 F HA 0.149 4.676 4.527 -0.000 0.000 0.278 241 F C 0.969 176.765 175.800 -0.006 0.000 1.051 241 F CA -0.885 57.069 58.000 -0.077 0.000 1.357 241 F CB -0.089 38.897 39.000 -0.022 0.000 1.104 241 F HN -0.183 nan 8.300 nan 0.000 0.654 242 D N 3.736 124.248 120.400 0.187 0.000 2.548 242 D HA -0.004 4.636 4.640 -0.000 0.000 0.231 242 D C -1.955 174.395 176.300 0.084 0.000 1.142 242 D CA -0.530 53.564 54.000 0.156 0.000 0.866 242 D CB 0.091 40.980 40.800 0.149 0.000 1.190 242 D HN 0.016 nan 8.370 nan 0.000 0.469 243 P HA -0.022 nan 4.420 nan 0.000 0.271 243 P C -0.561 176.769 177.300 0.051 0.000 1.238 243 P CA -0.291 62.847 63.100 0.063 0.000 0.794 243 P CB 0.627 32.365 31.700 0.063 0.000 0.959 244 V N 1.199 121.144 119.914 0.052 0.000 2.370 244 V HA 0.192 4.312 4.120 -0.000 0.000 0.283 244 V C 0.612 176.752 176.094 0.077 0.000 1.023 244 V CA -0.388 61.946 62.300 0.057 0.000 0.857 244 V CB 1.098 32.958 31.823 0.062 0.000 0.985 244 V HN 0.665 nan 8.190 nan 0.000 0.443 245 S N 4.909 120.649 115.700 0.065 0.000 2.430 245 S HA 0.541 5.011 4.470 -0.000 0.000 0.289 245 S C -0.894 173.750 174.600 0.073 0.000 1.143 245 S CA -0.525 57.710 58.200 0.058 0.000 1.067 245 S CB 0.413 63.623 63.200 0.017 0.000 0.964 245 S HN 0.612 nan 8.310 nan 0.000 0.485 246 Y N 5.231 125.540 120.300 0.014 0.000 2.330 246 Y HA 0.421 4.970 4.550 -0.000 0.000 0.336 246 Y C -1.235 174.661 175.900 -0.006 0.000 1.036 246 Y CA -1.979 56.137 58.100 0.026 0.000 1.125 246 Y CB 1.099 39.586 38.460 0.045 0.000 1.194 246 Y HN 0.549 nan 8.280 nan 0.000 0.469 247 P HA -0.135 nan 4.420 nan 0.000 0.216 247 P C -0.779 176.083 177.300 -0.731 0.000 1.153 247 P CA 1.475 64.113 63.100 -0.771 0.000 0.848 247 P CB 0.349 31.540 31.700 -0.850 0.000 0.787 248 Y N -0.806 119.312 120.300 -0.303 0.000 2.567 248 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 248 Y C 1.282 177.376 175.900 0.322 0.000 1.106 248 Y CA -1.135 57.032 58.100 0.112 0.000 1.157 248 Y CB 1.043 39.590 38.460 0.146 0.000 1.277 248 Y HN -0.359 nan 8.280 nan 0.000 0.490 249 K N 1.113 121.713 120.400 0.333 0.000 3.358 249 K HA 0.070 4.390 4.320 -0.000 0.000 0.297 249 K C -0.287 176.419 176.600 0.177 0.000 1.064 249 K CA 0.026 56.442 56.287 0.216 0.000 1.144 249 K CB -0.937 31.643 32.500 0.134 0.000 1.289 249 K HN 0.665 nan 8.250 nan 0.000 0.372 250 T N 1.880 116.561 114.554 0.211 0.000 2.828 250 T HA -0.153 4.197 4.350 -0.000 0.000 0.282 250 T C 1.113 175.816 174.700 0.004 0.000 1.031 250 T CA 0.440 62.565 62.100 0.041 0.000 1.136 250 T CB 0.353 69.097 68.868 -0.207 0.000 1.057 250 T HN 0.371 nan 8.240 nan 0.000 0.499 251 D N 1.667 122.064 120.400 -0.005 0.000 2.120 251 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 251 D C 0.857 177.142 176.300 -0.025 0.000 0.972 251 D CA 0.796 54.791 54.000 -0.007 0.000 0.837 251 D CB 0.089 40.886 40.800 -0.004 0.000 0.989 251 D HN 0.509 nan 8.370 nan 0.000 0.469 252 N N 0.429 119.103 118.700 -0.043 0.000 2.456 252 N HA 0.010 4.750 4.740 -0.000 0.000 0.288 252 N C 0.279 175.752 175.510 -0.063 0.000 1.059 252 N CA -0.256 52.767 53.050 -0.046 0.000 0.946 252 N CB 1.542 40.002 38.487 -0.045 0.000 1.150 252 N HN -0.222 nan 8.380 nan 0.000 0.479 253 D N 1.881 122.252 120.400 -0.049 0.000 2.149 253 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 253 D C 0.993 177.260 176.300 -0.055 0.000 0.972 253 D CA 1.331 55.301 54.000 -0.050 0.000 0.835 253 D CB 0.327 41.107 40.800 -0.033 0.000 0.966 253 D HN 0.671 nan 8.370 nan 0.000 0.476 254 Q N -0.242 119.528 119.800 -0.050 0.000 2.226 254 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 254 Q C 2.261 178.223 176.000 -0.063 0.000 0.975 254 Q CA 0.652 56.425 55.803 -0.050 0.000 0.866 254 Q CB 0.322 29.034 28.738 -0.044 0.000 0.915 254 Q HN 0.179 nan 8.270 nan 0.000 0.440 255 V N 0.992 120.860 119.914 -0.076 0.000 2.256 255 V HA -0.252 3.868 4.120 -0.000 0.000 0.240 255 V C 2.270 178.288 176.094 -0.127 0.000 1.036 255 V CA 1.849 64.093 62.300 -0.094 0.000 1.008 255 V CB -0.467 31.297 31.823 -0.099 0.000 0.648 255 V HN 0.304 nan 8.190 nan 0.000 0.453 256 K N -0.520 119.778 120.400 -0.169 0.000 2.059 256 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 256 K C 2.158 178.684 176.600 -0.124 0.000 1.050 256 K CA 2.094 58.245 56.287 -0.226 0.000 0.927 256 K CB -0.217 32.160 32.500 -0.206 0.000 0.714 256 K HN 0.225 nan 8.250 nan 0.000 0.447 257 M N -0.019 119.534 119.600 -0.079 0.000 2.279 257 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 257 M C 2.225 178.502 176.300 -0.038 0.000 1.062 257 M CA 1.444 56.718 55.300 -0.044 0.000 1.099 257 M CB -0.745 31.834 32.600 -0.034 0.000 1.394 257 M HN 0.358 nan 8.290 nan 0.000 0.426 258 A N -0.310 122.478 122.820 -0.054 0.000 1.975 258 A HA 0.044 4.363 4.320 -0.000 0.000 0.215 258 A C 2.228 179.793 177.584 -0.033 0.000 1.170 258 A CA 0.466 52.474 52.037 -0.048 0.000 0.656 258 A CB -0.376 18.585 19.000 -0.065 0.000 0.821 258 A HN 0.389 nan 8.150 nan 0.000 0.449 259 L N -0.253 120.945 121.223 -0.042 0.000 1.961 259 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 259 L C 2.551 179.444 176.870 0.039 0.000 1.075 259 L CA 1.420 56.258 54.840 -0.002 0.000 0.749 259 L CB -0.832 41.211 42.059 -0.028 0.000 0.890 259 L HN 0.373 nan 8.230 nan 0.000 0.433 260 L N 0.169 121.416 121.223 0.040 0.000 2.051 260 L HA -0.288 4.052 4.340 -0.000 0.000 0.214 260 L C 2.667 179.566 176.870 0.048 0.000 1.076 260 L CA 1.730 56.607 54.840 0.061 0.000 0.758 260 L CB -0.919 41.170 42.059 0.049 0.000 0.890 260 L HN 0.336 nan 8.230 nan 0.000 0.433 261 K N 1.376 121.795 120.400 0.032 0.000 2.059 261 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 261 K C 2.052 178.692 176.600 0.068 0.000 1.050 261 K CA 2.211 58.523 56.287 0.042 0.000 0.927 261 K CB -0.272 32.242 32.500 0.022 0.000 0.714 261 K HN 0.137 nan 8.250 nan 0.000 0.447 262 K N 0.367 120.799 120.400 0.053 0.000 2.044 262 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 262 K C 2.180 178.839 176.600 0.098 0.000 1.049 262 K CA 1.412 57.739 56.287 0.067 0.000 0.945 262 K CB -0.218 32.288 32.500 0.010 0.000 0.724 262 K HN 0.391 nan 8.250 nan 0.000 0.440 263 E N 0.653 120.900 120.200 0.080 0.000 2.108 263 E HA -0.334 4.016 4.350 -0.000 0.000 0.203 263 E C 2.074 178.708 176.600 0.057 0.000 1.022 263 E CA 1.824 58.271 56.400 0.077 0.000 0.823 263 E CB -0.114 29.638 29.700 0.087 0.000 0.744 263 E HN 0.260 nan 8.360 nan 0.000 0.456 264 R N -0.415 120.110 120.500 0.042 0.000 2.120 264 R HA -0.202 4.137 4.340 -0.000 0.000 0.234 264 R C 2.647 178.940 176.300 -0.012 0.000 1.123 264 R CA 1.656 57.747 56.100 -0.015 0.000 0.975 264 R CB -0.376 29.904 30.300 -0.033 0.000 0.866 264 R HN 0.387 nan 8.270 nan 0.000 0.446 265 H N 0.362 119.414 119.070 -0.030 0.000 2.256 265 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 265 H C 1.956 177.270 175.328 -0.023 0.000 1.071 265 H CA 2.239 58.272 56.048 -0.025 0.000 1.280 265 H CB -0.473 29.286 29.762 -0.005 0.000 1.370 265 H HN 0.356 nan 8.280 nan 0.000 0.490 266 C N 1.823 121.268 119.300 0.240 0.000 2.386 266 C HA -0.134 4.326 4.460 -0.000 0.000 0.279 266 C C 2.909 177.935 174.990 0.060 0.000 1.208 266 C CA 0.713 59.826 59.018 0.158 0.000 1.747 266 C CB -1.058 26.748 27.740 0.110 0.000 2.046 266 C HN 0.574 nan 8.230 nan 0.000 0.453 267 R N 0.417 120.936 120.500 0.032 0.000 2.190 267 R HA -0.243 4.097 4.340 -0.000 0.000 0.255 267 R C 2.043 178.331 176.300 -0.021 0.000 1.143 267 R CA 2.026 58.126 56.100 -0.000 0.000 0.965 267 R CB -1.219 29.056 30.300 -0.041 0.000 0.889 267 R HN 0.703 nan 8.270 nan 0.000 0.448 268 L N 0.300 121.468 121.223 -0.090 0.000 2.049 268 L HA -0.136 4.204 4.340 -0.000 0.000 0.203 268 L C 2.586 179.481 176.870 0.041 0.000 1.074 268 L CA 2.142 56.917 54.840 -0.108 0.000 0.749 268 L CB -0.595 41.315 42.059 -0.249 0.000 0.907 268 L HN 0.326 nan 8.230 nan 0.000 0.439 269 T N -3.484 111.047 114.554 -0.038 0.000 2.684 269 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 269 T C 1.953 176.690 174.700 0.063 0.000 1.036 269 T CA 1.626 63.725 62.100 -0.002 0.000 1.148 269 T CB -0.912 67.936 68.868 -0.033 0.000 0.863 269 T HN 0.360 nan 8.240 nan 0.000 0.436 270 S N 0.455 116.199 115.700 0.074 0.000 2.420 270 S HA -0.100 4.370 4.470 -0.000 0.000 0.237 270 S C 1.356 176.034 174.600 0.129 0.000 1.023 270 S CA 1.418 59.666 58.200 0.080 0.000 0.991 270 S CB -0.600 62.647 63.200 0.078 0.000 0.792 270 S HN 0.785 nan 8.310 nan 0.000 0.488 271 W N 2.203 123.475 121.300 -0.047 0.000 2.418 271 W HA 0.012 4.672 4.660 -0.000 0.000 0.319 271 W C 1.654 178.143 176.519 -0.050 0.000 1.183 271 W CA 0.937 58.259 57.345 -0.038 0.000 1.327 271 W CB -0.566 28.868 29.460 -0.043 0.000 1.163 271 W HN 0.158 nan 8.180 nan 0.000 0.479 272 I N 0.908 121.593 120.570 0.193 0.000 2.381 272 I HA -0.347 3.823 4.170 -0.000 0.000 0.255 272 I C 2.032 178.005 176.117 -0.240 0.000 1.140 272 I CA 1.277 62.478 61.300 -0.166 0.000 1.404 272 I CB -1.218 36.788 38.000 0.009 0.000 1.075 272 I HN -0.080 nan 8.210 nan 0.000 0.433 273 V N 0.298 120.134 119.914 -0.129 0.000 2.407 273 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 273 V C 2.461 178.450 176.094 -0.176 0.000 1.055 273 V CA 2.211 64.432 62.300 -0.133 0.000 1.049 273 V CB -0.490 31.288 31.823 -0.074 0.000 0.662 273 V HN 0.408 nan 8.190 nan 0.000 0.455 274 S N -0.982 114.594 115.700 -0.207 0.000 2.436 274 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 274 S C 1.921 176.336 174.600 -0.309 0.000 1.014 274 S CA 0.635 58.703 58.200 -0.220 0.000 0.950 274 S CB -0.137 62.956 63.200 -0.179 0.000 0.784 274 S HN 0.571 nan 8.310 nan 0.000 0.504 275 Q N 0.476 119.990 119.800 -0.476 0.000 2.311 275 Q HA 0.214 4.554 4.340 -0.000 0.000 0.203 275 Q C 1.459 177.255 176.000 -0.341 0.000 0.954 275 Q CA 0.745 56.246 55.803 -0.504 0.000 0.885 275 Q CB -0.053 28.193 28.738 -0.821 0.000 0.963 275 Q HN 0.545 nan 8.270 nan 0.000 0.471 276 I N -0.290 120.105 120.570 -0.293 0.000 4.018 276 I HA 0.088 4.257 4.170 -0.000 0.000 0.337 276 I C 1.799 177.817 176.117 -0.164 0.000 1.327 276 I CA 0.051 61.221 61.300 -0.215 0.000 1.100 276 I CB 0.138 38.011 38.000 -0.212 0.000 1.025 276 I HN 0.064 nan 8.210 nan 0.000 0.396 277 G N 3.285 111.984 108.800 -0.169 0.000 2.511 277 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 277 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 277 G C -0.198 174.634 174.900 -0.114 0.000 1.218 277 G CA 0.991 46.007 45.100 -0.140 0.000 0.788 277 G HN 0.244 nan 8.290 nan 0.000 0.560 278 P HA -0.163 nan 4.420 nan 0.000 0.214 278 P C 1.514 178.772 177.300 -0.070 0.000 1.163 278 P CA 1.846 64.899 63.100 -0.078 0.000 0.889 278 P CB -0.156 31.500 31.700 -0.073 0.000 0.790 279 E N -0.604 119.550 120.200 -0.076 0.000 2.068 279 E HA -0.204 4.146 4.350 -0.000 0.000 0.207 279 E C 2.095 178.676 176.600 -0.032 0.000 1.032 279 E CA 1.502 57.868 56.400 -0.056 0.000 0.839 279 E CB -0.237 29.425 29.700 -0.064 0.000 0.758 279 E HN 0.082 nan 8.360 nan 0.000 0.457 280 I N 0.614 121.160 120.570 -0.039 0.000 2.270 280 I HA -0.158 4.011 4.170 -0.000 0.000 0.239 280 I C 2.326 178.416 176.117 -0.045 0.000 1.080 280 I CA 1.011 62.300 61.300 -0.018 0.000 1.383 280 I CB -1.236 36.730 38.000 -0.057 0.000 1.097 280 I HN 0.221 nan 8.210 nan 0.000 0.420 281 E N 0.762 120.908 120.200 -0.090 0.000 2.095 281 E HA -0.330 4.020 4.350 -0.000 0.000 0.212 281 E C 2.085 178.663 176.600 -0.037 0.000 1.044 281 E CA 2.151 58.496 56.400 -0.091 0.000 0.857 281 E CB -0.269 29.375 29.700 -0.093 0.000 0.764 281 E HN 0.447 nan 8.360 nan 0.000 0.462 282 E N 1.189 121.370 120.200 -0.032 0.000 2.072 282 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 282 E C 1.935 178.532 176.600 -0.005 0.000 0.985 282 E CA 1.098 57.488 56.400 -0.017 0.000 0.801 282 E CB -0.067 29.618 29.700 -0.025 0.000 0.750 282 E HN 0.071 nan 8.360 nan 0.000 0.452 283 K N 0.397 120.794 120.400 -0.005 0.000 2.519 283 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 283 K C 1.872 178.495 176.600 0.037 0.000 1.041 283 K CA 0.483 56.772 56.287 0.004 0.000 0.954 283 K CB -0.007 32.493 32.500 -0.001 0.000 0.774 283 K HN 0.217 nan 8.250 nan 0.000 0.480 284 I N 0.156 120.755 120.570 0.048 0.000 2.867 284 I HA -0.108 4.062 4.170 -0.000 0.000 0.265 284 I C 1.843 178.004 176.117 0.074 0.000 1.162 284 I CA 0.255 61.610 61.300 0.092 0.000 1.471 284 I CB 0.008 38.093 38.000 0.141 0.000 1.123 284 I HN 0.099 nan 8.210 nan 0.000 0.440 285 R N 0.990 121.519 120.500 0.048 0.000 2.170 285 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 285 R C 1.116 177.434 176.300 0.031 0.000 1.145 285 R CA 1.178 57.300 56.100 0.036 0.000 0.984 285 R CB -0.620 29.692 30.300 0.021 0.000 0.869 285 R HN 0.332 nan 8.270 nan 0.000 0.455 286 N N 1.071 119.788 118.700 0.028 0.000 2.501 286 N HA -0.051 4.689 4.740 -0.000 0.000 0.195 286 N C -0.370 175.159 175.510 0.030 0.000 1.213 286 N CA 0.347 53.410 53.050 0.022 0.000 0.864 286 N CB 0.088 38.582 38.487 0.011 0.000 0.999 286 N HN 0.178 nan 8.380 nan 0.000 0.454 287 S N -0.453 115.272 115.700 0.041 0.000 2.714 287 S HA 0.011 4.481 4.470 -0.000 0.000 0.318 287 S C 1.256 175.877 174.600 0.034 0.000 1.219 287 S CA -0.071 58.156 58.200 0.046 0.000 1.175 287 S CB 0.263 63.493 63.200 0.049 0.000 0.961 287 S HN 0.340 nan 8.310 nan 0.000 0.518 288 S N 1.894 117.615 115.700 0.036 0.000 2.691 288 S HA 0.187 4.657 4.470 -0.000 0.000 0.241 288 S C 0.628 175.246 174.600 0.030 0.000 1.077 288 S CA -0.381 57.836 58.200 0.028 0.000 0.900 288 S CB -0.313 62.902 63.200 0.026 0.000 0.805 288 S HN 0.654 nan 8.310 nan 0.000 0.529 289 N N 2.075 120.799 118.700 0.039 0.000 2.678 289 N HA 0.275 5.015 4.740 -0.000 0.000 0.231 289 N C 0.264 175.799 175.510 0.041 0.000 1.038 289 N CA 0.049 53.123 53.050 0.040 0.000 0.932 289 N CB 0.772 39.287 38.487 0.046 0.000 1.176 289 N HN 0.407 nan 8.380 nan 0.000 0.511 290 E N 1.788 122.003 120.200 0.026 0.000 2.233 290 E HA -0.260 4.090 4.350 -0.000 0.000 0.210 290 E C 1.405 178.016 176.600 0.018 0.000 1.046 290 E CA 1.394 57.800 56.400 0.010 0.000 0.844 290 E CB 0.097 29.794 29.700 -0.005 0.000 0.741 290 E HN 0.669 nan 8.360 nan 0.000 0.465 291 I N 0.738 121.328 120.570 0.033 0.000 2.226 291 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 291 I C 2.670 178.833 176.117 0.076 0.000 1.100 291 I CA 1.217 62.541 61.300 0.041 0.000 1.374 291 I CB -0.282 37.745 38.000 0.046 0.000 1.057 291 I HN 0.159 nan 8.210 nan 0.000 0.413 292 E N 0.749 121.005 120.200 0.093 0.000 2.106 292 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 292 E C 2.189 178.902 176.600 0.188 0.000 0.984 292 E CA 1.047 57.544 56.400 0.161 0.000 0.806 292 E CB 0.060 29.842 29.700 0.137 0.000 0.750 292 E HN 0.514 nan 8.360 nan 0.000 0.458 293 Q N 0.201 120.071 119.800 0.118 0.000 2.096 293 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 293 Q C 2.343 178.410 176.000 0.112 0.000 0.982 293 Q CA 1.578 57.447 55.803 0.111 0.000 0.850 293 Q CB -0.073 28.680 28.738 0.024 0.000 0.901 293 Q HN 0.442 nan 8.270 nan 0.000 0.422 294 I N -0.056 120.544 120.570 0.051 0.000 2.113 294 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 294 I C 2.235 178.436 176.117 0.140 0.000 1.070 294 I CA 1.051 62.370 61.300 0.032 0.000 1.332 294 I CB -0.546 37.449 38.000 -0.009 0.000 1.044 294 I HN 0.182 nan 8.210 nan 0.000 0.402 295 F N 2.055 122.005 119.950 -0.001 0.000 2.184 295 F HA -0.247 4.279 4.527 -0.000 0.000 0.301 295 F C 2.178 177.999 175.800 0.034 0.000 1.076 295 F CA 1.578 59.569 58.000 -0.015 0.000 1.295 295 F CB -0.433 38.557 39.000 -0.017 0.000 1.026 295 F HN -0.056 nan 8.300 nan 0.000 0.494 296 L N -1.595 119.635 121.223 0.011 0.000 2.056 296 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 296 L C 2.337 179.197 176.870 -0.018 0.000 1.078 296 L CA 1.191 55.994 54.840 -0.061 0.000 0.749 296 L CB -1.036 41.104 42.059 0.134 0.000 0.901 296 L HN 0.081 nan 8.230 nan 0.000 0.433 297 Y N 0.283 120.532 120.300 -0.085 0.000 2.333 297 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 297 Y C 2.405 178.260 175.900 -0.076 0.000 1.144 297 Y CA 1.028 59.090 58.100 -0.064 0.000 1.228 297 Y CB -0.422 38.017 38.460 -0.035 0.000 0.985 297 Y HN 0.086 nan 8.280 nan 0.000 0.542 298 L N -1.136 120.105 121.223 0.029 0.000 2.056 298 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 298 L C 2.266 179.125 176.870 -0.018 0.000 1.078 298 L CA 0.987 55.819 54.840 -0.014 0.000 0.749 298 L CB -0.693 41.301 42.059 -0.107 0.000 0.901 298 L HN 0.192 nan 8.230 nan 0.000 0.433 299 L N -0.140 120.953 121.223 -0.216 0.000 2.450 299 L HA -0.206 4.134 4.340 -0.000 0.000 0.225 299 L C 1.622 178.404 176.870 -0.147 0.000 1.145 299 L CA 0.879 55.568 54.840 -0.252 0.000 0.801 299 L CB -0.011 41.764 42.059 -0.473 0.000 0.924 299 L HN 0.334 nan 8.230 nan 0.000 0.447 300 L N -1.006 120.147 121.223 -0.117 0.000 2.818 300 L HA 0.147 4.487 4.340 -0.000 0.000 0.243 300 L C 0.909 177.744 176.870 -0.058 0.000 1.185 300 L CA -0.185 54.583 54.840 -0.120 0.000 0.988 300 L CB -0.128 41.817 42.059 -0.189 0.000 1.292 300 L HN 0.282 nan 8.230 nan 0.000 0.519 301 N N 1.179 119.890 118.700 0.017 0.000 2.778 301 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 301 N C 0.341 175.886 175.510 0.058 0.000 1.069 301 N CA 1.053 54.143 53.050 0.067 0.000 0.831 301 N CB -1.026 37.460 38.487 -0.001 0.000 1.142 301 N HN 0.377 nan 8.380 nan 0.000 0.573 302 D N 0.654 121.074 120.400 0.032 0.000 2.741 302 D HA 0.225 4.865 4.640 -0.000 0.000 0.233 302 D C 1.401 177.763 176.300 0.103 0.000 1.160 302 D CA -0.218 53.807 54.000 0.043 0.000 1.003 302 D CB 0.019 40.807 40.800 -0.020 0.000 1.064 302 D HN 0.104 nan 8.370 nan 0.000 0.503 303 V N 1.946 121.910 119.914 0.084 0.000 2.287 303 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 303 V C 2.589 178.715 176.094 0.053 0.000 1.053 303 V CA 1.235 63.573 62.300 0.064 0.000 1.027 303 V CB -0.279 31.573 31.823 0.050 0.000 0.646 303 V HN 0.369 nan 8.190 nan 0.000 0.447 304 V N -0.071 119.875 119.914 0.053 0.000 2.250 304 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 304 V C 2.554 178.679 176.094 0.052 0.000 1.060 304 V CA 2.541 64.866 62.300 0.041 0.000 1.030 304 V CB -0.785 31.062 31.823 0.040 0.000 0.643 304 V HN 0.495 nan 8.190 nan 0.000 0.445 305 R N -0.381 120.193 120.500 0.123 0.000 2.115 305 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 305 R C 2.405 178.705 176.300 -0.000 0.000 1.100 305 R CA 1.149 57.332 56.100 0.138 0.000 0.980 305 R CB -0.507 30.036 30.300 0.405 0.000 0.875 305 R HN 0.546 nan 8.270 nan 0.000 0.445 306 A N 0.561 123.444 122.820 0.105 0.000 1.933 306 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 306 A C 2.182 179.719 177.584 -0.078 0.000 1.175 306 A CA 1.921 53.953 52.037 -0.008 0.000 0.628 306 A CB -0.477 18.572 19.000 0.082 0.000 0.814 306 A HN 0.309 nan 8.150 nan 0.000 0.444 307 S N -0.581 115.089 115.700 -0.049 0.000 2.335 307 S HA -0.162 4.308 4.470 -0.000 0.000 0.217 307 S C 2.048 176.605 174.600 -0.072 0.000 1.032 307 S CA 1.592 59.753 58.200 -0.065 0.000 0.985 307 S CB -0.346 62.824 63.200 -0.050 0.000 0.896 307 S HN 0.559 nan 8.310 nan 0.000 0.445 308 K N 0.325 120.688 120.400 -0.062 0.000 2.052 308 K HA -0.195 4.125 4.320 -0.000 0.000 0.215 308 K C 2.093 178.641 176.600 -0.087 0.000 1.053 308 K CA 1.831 58.081 56.287 -0.062 0.000 0.934 308 K CB -0.627 31.843 32.500 -0.050 0.000 0.717 308 K HN 0.324 nan 8.250 nan 0.000 0.450 309 L N 0.914 122.052 121.223 -0.142 0.000 2.013 309 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 309 L C 2.261 179.070 176.870 -0.102 0.000 1.073 309 L CA 2.055 56.800 54.840 -0.158 0.000 0.753 309 L CB -0.703 41.194 42.059 -0.272 0.000 0.890 309 L HN 0.219 nan 8.230 nan 0.000 0.432 310 A N -0.357 122.405 122.820 -0.096 0.000 1.892 310 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 310 A C 2.259 179.820 177.584 -0.037 0.000 1.188 310 A CA 2.441 54.436 52.037 -0.071 0.000 0.631 310 A CB -0.968 17.976 19.000 -0.093 0.000 0.822 310 A HN 0.525 nan 8.150 nan 0.000 0.447 311 I N -0.914 119.633 120.570 -0.038 0.000 2.202 311 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 311 I C 2.473 178.581 176.117 -0.014 0.000 1.091 311 I CA 1.685 62.975 61.300 -0.017 0.000 1.368 311 I CB -0.355 37.632 38.000 -0.022 0.000 1.058 311 I HN 0.504 nan 8.210 nan 0.000 0.410 312 E N 0.882 121.065 120.200 -0.027 0.000 2.401 312 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 312 E C 1.692 178.283 176.600 -0.016 0.000 1.023 312 E CA 1.213 57.599 56.400 -0.023 0.000 0.859 312 E CB 0.114 29.793 29.700 -0.035 0.000 0.780 312 E HN 0.516 nan 8.360 nan 0.000 0.523 313 S N -0.358 115.334 115.700 -0.013 0.000 2.554 313 S HA 0.173 4.643 4.470 -0.000 0.000 0.226 313 S C 0.507 175.118 174.600 0.018 0.000 0.980 313 S CA -0.000 58.199 58.200 -0.001 0.000 0.939 313 S CB 0.326 63.524 63.200 -0.005 0.000 0.832 313 S HN 0.223 nan 8.310 nan 0.000 0.486 314 K N 1.388 121.801 120.400 0.022 0.000 3.161 314 K HA -0.117 4.203 4.320 -0.000 0.000 0.270 314 K C -1.064 175.579 176.600 0.071 0.000 1.115 314 K CA 0.745 57.053 56.287 0.036 0.000 0.789 314 K CB -2.284 30.231 32.500 0.026 0.000 1.256 314 K HN 0.493 nan 8.250 nan 0.000 0.492 315 N N -0.686 118.069 118.700 0.091 0.000 2.622 315 N HA 0.165 4.904 4.740 -0.000 0.000 0.304 315 N C 0.994 176.605 175.510 0.168 0.000 1.844 315 N CA 0.451 53.610 53.050 0.181 0.000 0.886 315 N CB 1.020 39.576 38.487 0.116 0.000 1.366 315 N HN 0.365 nan 8.380 nan 0.000 0.491 316 G N 1.145 110.054 108.800 0.181 0.000 2.446 316 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 316 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 316 G C 1.380 176.351 174.900 0.119 0.000 1.168 316 G CA 1.205 46.374 45.100 0.115 0.000 0.771 316 G HN 0.558 nan 8.290 nan 0.000 0.551 317 H N 1.060 120.141 119.070 0.018 0.000 2.444 317 H HA -0.139 4.417 4.556 -0.000 0.000 0.294 317 H C 2.324 177.648 175.328 -0.006 0.000 1.125 317 H CA 1.520 57.587 56.048 0.032 0.000 1.230 317 H CB -1.085 28.730 29.762 0.087 0.000 1.361 317 H HN 0.384 nan 8.280 nan 0.000 0.508 318 L N 0.248 121.131 121.223 -0.567 0.000 2.027 318 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 318 L C 2.895 179.616 176.870 -0.248 0.000 1.074 318 L CA 1.361 55.920 54.840 -0.469 0.000 0.745 318 L CB -0.686 41.101 42.059 -0.453 0.000 0.898 318 L HN 0.281 nan 8.230 nan 0.000 0.433 319 S N -0.430 115.169 115.700 -0.168 0.000 2.440 319 S HA -0.149 4.321 4.470 -0.000 0.000 0.240 319 S C 1.855 176.369 174.600 -0.144 0.000 1.014 319 S CA 1.052 59.176 58.200 -0.126 0.000 0.980 319 S CB -0.125 63.026 63.200 -0.082 0.000 0.775 319 S HN 0.198 nan 8.310 nan 0.000 0.499 320 V N 1.934 121.764 119.914 -0.139 0.000 2.273 320 V HA -0.096 4.023 4.120 -0.000 0.000 0.242 320 V C 2.288 178.242 176.094 -0.233 0.000 1.035 320 V CA 1.710 63.902 62.300 -0.180 0.000 1.013 320 V CB -0.702 31.076 31.823 -0.075 0.000 0.652 320 V HN 0.475 nan 8.190 nan 0.000 0.452 321 L N -0.302 120.841 121.223 -0.133 0.000 1.989 321 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 321 L C 2.478 179.281 176.870 -0.112 0.000 1.071 321 L CA 1.888 56.685 54.840 -0.071 0.000 0.749 321 L CB -0.928 41.013 42.059 -0.196 0.000 0.890 321 L HN 0.220 nan 8.230 nan 0.000 0.431 322 I N 0.150 120.619 120.570 -0.169 0.000 2.290 322 I HA -0.382 3.788 4.170 -0.000 0.000 0.253 322 I C 2.957 179.008 176.117 -0.110 0.000 1.112 322 I CA 1.674 62.888 61.300 -0.143 0.000 1.377 322 I CB -0.269 37.649 38.000 -0.136 0.000 1.060 322 I HN 0.368 nan 8.210 nan 0.000 0.428 323 S N 0.123 115.718 115.700 -0.174 0.000 2.356 323 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 323 S C 2.087 176.603 174.600 -0.140 0.000 1.032 323 S CA 1.367 59.439 58.200 -0.213 0.000 1.005 323 S CB -0.418 62.545 63.200 -0.395 0.000 0.867 323 S HN 0.494 nan 8.310 nan 0.000 0.449 324 Y N 0.611 120.897 120.300 -0.023 0.000 2.314 324 Y HA -0.023 4.526 4.550 -0.000 0.000 0.293 324 Y C 2.316 178.213 175.900 -0.004 0.000 1.129 324 Y CA 0.410 58.504 58.100 -0.010 0.000 1.201 324 Y CB -0.243 38.211 38.460 -0.010 0.000 0.999 324 Y HN 0.273 nan 8.280 nan 0.000 0.541 325 L N 0.675 121.968 121.223 0.115 0.000 2.030 325 L HA -0.274 4.066 4.340 -0.000 0.000 0.222 325 L C 2.398 179.354 176.870 0.142 0.000 1.082 325 L CA 2.366 57.241 54.840 0.058 0.000 0.785 325 L CB -1.193 40.818 42.059 -0.079 0.000 0.895 325 L HN 0.238 nan 8.230 nan 0.000 0.439 326 G N -1.884 106.997 108.800 0.134 0.000 2.479 326 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 326 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 326 G C 0.931 175.895 174.900 0.107 0.000 1.115 326 G CA 0.906 46.089 45.100 0.137 0.000 0.757 326 G HN 0.513 nan 8.290 nan 0.000 0.560 327 S N -0.692 115.077 115.700 0.115 0.000 2.590 327 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 327 S C -0.104 174.546 174.600 0.083 0.000 1.136 327 S CA -0.666 57.588 58.200 0.090 0.000 1.030 327 S CB 0.900 64.163 63.200 0.105 0.000 1.195 327 S HN 0.214 nan 8.310 nan 0.000 0.506 328 N N 2.011 120.746 118.700 0.058 0.000 2.690 328 N HA 0.191 4.931 4.740 -0.000 0.000 0.255 328 N C -2.240 173.281 175.510 0.018 0.000 1.195 328 N CA -0.061 53.021 53.050 0.053 0.000 0.790 328 N CB 0.720 39.252 38.487 0.076 0.000 1.216 328 N HN 0.526 nan 8.380 nan 0.000 0.528 329 D N 3.448 123.838 120.400 -0.016 0.000 2.425 329 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 329 D C -1.524 174.739 176.300 -0.062 0.000 1.080 329 D CA -1.787 52.171 54.000 -0.070 0.000 0.836 329 D CB 2.462 43.151 40.800 -0.186 0.000 1.125 329 D HN 0.237 nan 8.370 nan 0.000 0.525 330 P HA -0.174 nan 4.420 nan 0.000 0.216 330 P C 1.215 178.495 177.300 -0.034 0.000 1.150 330 P CA 0.788 63.875 63.100 -0.021 0.000 0.837 330 P CB 0.736 32.431 31.700 -0.008 0.000 0.786 331 R N -0.468 119.995 120.500 -0.062 0.000 2.154 331 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 331 R C 2.487 178.756 176.300 -0.052 0.000 1.121 331 R CA 1.810 57.873 56.100 -0.063 0.000 0.915 331 R CB -1.367 28.868 30.300 -0.108 0.000 0.856 331 R HN 0.156 nan 8.270 nan 0.000 0.431 332 I N 0.465 120.973 120.570 -0.102 0.000 2.069 332 I HA -0.325 3.845 4.170 -0.000 0.000 0.237 332 I C 2.588 178.712 176.117 0.012 0.000 1.053 332 I CA 1.557 62.826 61.300 -0.052 0.000 1.311 332 I CB -0.627 37.308 38.000 -0.109 0.000 1.030 332 I HN 0.143 nan 8.210 nan 0.000 0.398 333 R N 0.509 121.009 120.500 0.001 0.000 2.196 333 R HA -0.294 4.046 4.340 -0.000 0.000 0.244 333 R C 2.112 178.429 176.300 0.028 0.000 1.121 333 R CA 2.592 58.705 56.100 0.021 0.000 0.930 333 R CB -0.539 29.770 30.300 0.013 0.000 0.890 333 R HN 0.442 nan 8.270 nan 0.000 0.435 334 D N 0.063 120.474 120.400 0.017 0.000 2.097 334 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 334 D C 1.925 178.245 176.300 0.033 0.000 0.989 334 D CA 1.214 55.226 54.000 0.020 0.000 0.827 334 D CB -0.314 40.493 40.800 0.012 0.000 0.966 334 D HN 0.178 nan 8.370 nan 0.000 0.456 335 L N 1.284 122.533 121.223 0.042 0.000 2.051 335 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 335 L C 2.078 179.000 176.870 0.087 0.000 1.076 335 L CA 1.959 56.840 54.840 0.069 0.000 0.758 335 L CB -0.931 41.181 42.059 0.088 0.000 0.890 335 L HN -0.039 nan 8.230 nan 0.000 0.433 336 A N -0.766 122.119 122.820 0.107 0.000 1.821 336 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 336 A C 2.273 179.866 177.584 0.015 0.000 1.214 336 A CA 1.622 53.738 52.037 0.133 0.000 0.608 336 A CB -1.021 18.078 19.000 0.165 0.000 0.862 336 A HN 0.546 nan 8.150 nan 0.000 0.448 337 E N -0.657 119.555 120.200 0.020 0.000 2.065 337 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 337 E C 1.968 178.561 176.600 -0.011 0.000 1.016 337 E CA 1.294 57.691 56.400 -0.004 0.000 0.818 337 E CB -0.194 29.511 29.700 0.008 0.000 0.749 337 E HN 0.390 nan 8.360 nan 0.000 0.453 338 L N 0.953 122.182 121.223 0.010 0.000 2.129 338 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 338 L C 2.394 179.288 176.870 0.040 0.000 1.087 338 L CA 1.693 56.545 54.840 0.021 0.000 0.757 338 L CB -1.108 40.967 42.059 0.027 0.000 0.896 338 L HN 0.333 nan 8.230 nan 0.000 0.434 339 Q N -1.031 118.791 119.800 0.035 0.000 2.020 339 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 339 Q C 2.286 178.358 176.000 0.119 0.000 0.974 339 Q CA 0.767 56.643 55.803 0.121 0.000 0.829 339 Q CB 0.019 28.792 28.738 0.057 0.000 0.894 339 Q HN 0.366 nan 8.270 nan 0.000 0.433 340 L N 1.183 122.294 121.223 -0.186 0.000 2.030 340 L HA -0.322 4.018 4.340 -0.000 0.000 0.222 340 L C 2.393 179.225 176.870 -0.064 0.000 1.082 340 L CA 2.041 56.730 54.840 -0.250 0.000 0.785 340 L CB -1.358 40.603 42.059 -0.162 0.000 0.895 340 L HN 0.430 nan 8.230 nan 0.000 0.439 341 Q N -0.673 119.110 119.800 -0.030 0.000 2.112 341 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 341 Q C 2.284 178.302 176.000 0.029 0.000 0.987 341 Q CA 2.056 57.844 55.803 -0.025 0.000 0.858 341 Q CB -0.157 28.573 28.738 -0.013 0.000 0.905 341 Q HN 0.438 nan 8.270 nan 0.000 0.420 342 K N -0.014 120.451 120.400 0.108 0.000 2.057 342 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 342 K C 1.388 178.069 176.600 0.135 0.000 1.049 342 K CA 1.267 57.616 56.287 0.104 0.000 0.931 342 K CB -0.080 32.481 32.500 0.102 0.000 0.714 342 K HN 0.211 nan 8.250 nan 0.000 0.440 343 W N 1.118 122.363 121.300 -0.093 0.000 2.632 343 W HA -0.078 4.581 4.660 -0.000 0.000 0.248 343 W C 2.016 178.478 176.519 -0.096 0.000 1.259 343 W CA 1.078 58.380 57.345 -0.072 0.000 1.288 343 W CB -0.390 29.051 29.460 -0.031 0.000 1.136 343 W HN 0.211 nan 8.180 nan 0.000 0.640 344 S N -2.488 113.245 115.700 0.055 0.000 2.556 344 S HA 0.106 4.576 4.470 -0.000 0.000 0.216 344 S C 0.650 175.241 174.600 -0.016 0.000 0.970 344 S CA -0.079 58.096 58.200 -0.042 0.000 0.912 344 S CB -0.258 62.857 63.200 -0.141 0.000 0.790 344 S HN -0.074 nan 8.310 nan 0.000 0.504 345 T N 2.588 117.139 114.554 -0.005 0.000 2.832 345 T HA 0.608 4.958 4.350 -0.000 0.000 0.313 345 T C 1.171 175.858 174.700 -0.021 0.000 1.035 345 T CA 0.128 62.218 62.100 -0.016 0.000 0.950 345 T CB 0.511 69.367 68.868 -0.020 0.000 0.984 345 T HN 0.620 nan 8.240 nan 0.000 0.486 346 G N 4.120 112.912 108.800 -0.013 0.000 4.026 346 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.309 346 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.309 346 G C 0.655 175.548 174.900 -0.011 0.000 1.411 346 G CA -0.121 44.969 45.100 -0.016 0.000 1.037 346 G HN 1.093 nan 8.290 nan 0.000 0.687 347 G N -0.306 108.471 108.800 -0.037 0.000 2.614 347 G HA2 0.413 4.373 3.960 -0.000 0.000 0.239 347 G HA3 0.413 4.373 3.960 -0.000 0.000 0.239 347 G C -0.018 174.889 174.900 0.012 0.000 1.240 347 G CA 0.904 45.978 45.100 -0.042 0.000 0.842 347 G HN 1.433 nan 8.290 nan 0.000 0.584 348 C N 0.869 120.196 119.300 0.045 0.000 2.431 348 C HA 0.544 5.003 4.460 -0.000 0.000 0.321 348 C C 0.661 175.766 174.990 0.190 0.000 1.202 348 C CA -0.836 58.275 59.018 0.156 0.000 1.398 348 C CB 0.427 28.254 27.740 0.144 0.000 2.047 348 C HN 1.107 nan 8.230 nan 0.000 0.465 349 S N 2.618 118.567 115.700 0.416 0.000 3.129 349 S HA -0.080 4.390 4.470 -0.000 0.000 0.371 349 S C 0.982 175.745 174.600 0.271 0.000 1.196 349 S CA 0.028 58.555 58.200 0.545 0.000 0.989 349 S CB -0.066 63.530 63.200 0.660 0.000 0.695 349 S HN 0.636 nan 8.310 nan 0.000 0.499 350 I N 1.212 121.907 120.570 0.209 0.000 2.623 350 I HA -0.118 4.052 4.170 -0.000 0.000 0.261 350 I C 0.510 176.700 176.117 0.122 0.000 1.204 350 I CA 1.216 62.592 61.300 0.127 0.000 1.444 350 I CB -0.317 37.744 38.000 0.103 0.000 1.094 350 I HN 0.650 nan 8.210 nan 0.000 0.451 351 D N -0.746 119.744 120.400 0.150 0.000 2.837 351 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 351 D C 0.245 176.558 176.300 0.021 0.000 1.236 351 D CA -0.498 53.549 54.000 0.078 0.000 0.838 351 D CB 1.744 42.586 40.800 0.069 0.000 1.647 351 D HN -0.131 nan 8.370 nan 0.000 0.486 352 K N 0.517 120.893 120.400 -0.040 0.000 2.283 352 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 352 K C 1.044 177.502 176.600 -0.237 0.000 1.048 352 K CA 0.648 56.844 56.287 -0.152 0.000 0.948 352 K CB 0.309 32.735 32.500 -0.123 0.000 0.742 352 K HN 0.302 nan 8.250 nan 0.000 0.458 353 N N 1.300 119.908 118.700 -0.152 0.000 2.207 353 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 353 N C 1.970 177.370 175.510 -0.184 0.000 1.020 353 N CA 0.896 53.823 53.050 -0.204 0.000 0.858 353 N CB -0.134 38.324 38.487 -0.048 0.000 0.991 353 N HN 0.169 nan 8.380 nan 0.000 0.427 354 I N 1.496 122.037 120.570 -0.048 0.000 2.286 354 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 354 I C 2.526 178.631 176.117 -0.020 0.000 1.115 354 I CA 0.938 62.257 61.300 0.033 0.000 1.392 354 I CB -0.382 37.758 38.000 0.234 0.000 1.065 354 I HN 0.154 nan 8.210 nan 0.000 0.418 355 S N 1.418 117.031 115.700 -0.145 0.000 2.335 355 S HA -0.199 4.271 4.470 -0.000 0.000 0.216 355 S C 1.972 176.378 174.600 -0.324 0.000 1.032 355 S CA 0.860 58.887 58.200 -0.288 0.000 1.000 355 S CB -0.607 62.332 63.200 -0.435 0.000 0.928 355 S HN 0.320 nan 8.310 nan 0.000 0.434 356 K N 1.056 121.165 120.400 -0.486 0.000 2.144 356 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 356 K C 2.102 178.429 176.600 -0.455 0.000 1.047 356 K CA 1.975 57.887 56.287 -0.625 0.000 0.927 356 K CB -0.644 31.112 32.500 -1.241 0.000 0.716 356 K HN 0.507 nan 8.250 nan 0.000 0.454 357 I N -0.594 119.758 120.570 -0.364 0.000 2.233 357 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 357 I C 1.976 177.949 176.117 -0.241 0.000 1.093 357 I CA 1.342 62.502 61.300 -0.234 0.000 1.380 357 I CB -0.428 37.427 38.000 -0.242 0.000 1.067 357 I HN 0.123 nan 8.210 nan 0.000 0.413 358 Y N 1.348 121.517 120.300 -0.219 0.000 2.207 358 Y HA -0.309 4.241 4.550 -0.000 0.000 0.287 358 Y C 2.612 178.417 175.900 -0.157 0.000 1.156 358 Y CA 1.738 59.724 58.100 -0.189 0.000 1.182 358 Y CB -0.310 37.986 38.460 -0.273 0.000 0.979 358 Y HN 0.072 nan 8.280 nan 0.000 0.521 359 K N 1.046 121.428 120.400 -0.029 0.000 2.103 359 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 359 K C 1.532 178.098 176.600 -0.056 0.000 1.048 359 K CA 1.544 57.807 56.287 -0.041 0.000 0.930 359 K CB -0.724 31.723 32.500 -0.088 0.000 0.716 359 K HN 0.372 nan 8.250 nan 0.000 0.444 360 L N 0.375 121.540 121.223 -0.097 0.000 2.456 360 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 360 L C 1.915 178.725 176.870 -0.099 0.000 1.148 360 L CA 0.552 55.318 54.840 -0.123 0.000 0.825 360 L CB -0.290 41.606 42.059 -0.271 0.000 0.937 360 L HN 0.193 nan 8.230 nan 0.000 0.450 361 L N -1.221 119.962 121.223 -0.066 0.000 2.316 361 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 361 L C 2.793 179.675 176.870 0.021 0.000 1.070 361 L CA 0.795 55.624 54.840 -0.019 0.000 0.820 361 L CB -0.360 41.695 42.059 -0.007 0.000 0.992 361 L HN 0.296 nan 8.230 nan 0.000 0.466 362 S N -0.086 115.628 115.700 0.023 0.000 2.400 362 S HA -0.165 4.305 4.470 -0.000 0.000 0.234 362 S C 1.492 176.107 174.600 0.026 0.000 1.049 362 S CA 1.661 59.877 58.200 0.026 0.000 1.039 362 S CB -0.398 62.815 63.200 0.022 0.000 0.856 362 S HN 0.634 nan 8.310 nan 0.000 0.465 363 G N 0.746 109.562 108.800 0.028 0.000 1.929 363 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 363 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 363 G C -0.001 174.915 174.900 0.027 0.000 2.200 363 G CA 0.031 45.152 45.100 0.035 0.000 1.552 363 G HN 1.579 nan 8.290 nan 0.000 0.498 364 S N 2.883 118.594 115.700 0.019 0.000 2.416 364 S HA 0.632 5.102 4.470 -0.000 0.000 0.287 364 S C -0.947 173.650 174.600 -0.005 0.000 1.139 364 S CA -0.219 57.992 58.200 0.017 0.000 1.058 364 S CB 2.416 65.635 63.200 0.031 0.000 0.967 364 S HN 0.591 nan 8.310 nan 0.000 0.495 365 P HA 0.152 nan 4.420 nan 0.000 0.232 365 P C 0.821 178.044 177.300 -0.129 0.000 1.170 365 P CA 0.308 63.303 63.100 -0.175 0.000 0.824 365 P CB 0.054 31.538 31.700 -0.359 0.000 0.896 366 F N 1.713 121.725 119.950 0.103 0.000 2.387 366 F HA 0.047 4.574 4.527 -0.000 0.000 0.294 366 F C 1.794 177.653 175.800 0.097 0.000 1.093 366 F CA 0.283 58.358 58.000 0.126 0.000 1.420 366 F CB -0.112 38.914 39.000 0.044 0.000 1.086 366 F HN -0.049 nan 8.300 nan 0.000 0.531 367 E N 0.596 120.925 120.200 0.215 0.000 2.411 367 E HA 0.335 4.685 4.350 -0.000 0.000 0.228 367 E C 0.485 177.149 176.600 0.106 0.000 1.169 367 E CA -0.360 56.122 56.400 0.137 0.000 1.421 367 E CB -0.009 29.741 29.700 0.083 0.000 1.333 367 E HN 0.198 nan 8.360 nan 0.000 0.434 368 G N 0.356 109.230 108.800 0.124 0.000 2.613 368 G HA2 0.316 4.276 3.960 -0.000 0.000 0.303 368 G HA3 0.316 4.276 3.960 -0.000 0.000 0.303 368 G C 0.508 175.468 174.900 0.100 0.000 1.312 368 G CA -0.926 44.232 45.100 0.097 0.000 1.036 368 G HN 0.255 nan 8.290 nan 0.000 0.513 369 L N -1.148 120.121 121.223 0.076 0.000 2.552 369 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 369 L C 1.020 177.929 176.870 0.066 0.000 1.146 369 L CA 0.776 55.634 54.840 0.029 0.000 0.858 369 L CB -0.010 42.031 42.059 -0.031 0.000 0.969 369 L HN 0.445 nan 8.230 nan 0.000 0.451 370 F N -0.631 119.320 119.950 0.002 0.000 2.790 370 F HA 0.154 4.681 4.527 -0.000 0.000 0.347 370 F C 1.128 176.938 175.800 0.017 0.000 1.252 370 F CA -0.736 57.261 58.000 -0.005 0.000 1.109 370 F CB 0.823 39.791 39.000 -0.053 0.000 1.205 370 F HN -0.092 nan 8.300 nan 0.000 0.510 371 S N 1.006 116.855 115.700 0.248 0.000 2.688 371 S HA -0.185 4.285 4.470 -0.000 0.000 0.324 371 S C 0.719 175.434 174.600 0.191 0.000 1.240 371 S CA 0.482 58.809 58.200 0.212 0.000 1.011 371 S CB 0.441 63.783 63.200 0.236 0.000 0.676 371 S HN 0.525 nan 8.310 nan 0.000 0.454 372 L N 3.431 124.831 121.223 0.295 0.000 2.766 372 L HA 0.235 4.575 4.340 -0.000 0.000 0.242 372 L C 1.955 179.155 176.870 0.550 0.000 1.136 372 L CA -0.104 54.947 54.840 0.353 0.000 0.933 372 L CB -0.138 42.073 42.059 0.253 0.000 1.241 372 L HN 0.682 nan 8.230 nan 0.000 0.522 373 K N 0.935 121.641 120.400 0.509 0.000 2.362 373 K HA -0.220 4.099 4.320 -0.000 0.000 0.202 373 K C 1.654 178.297 176.600 0.071 0.000 1.045 373 K CA 1.576 58.023 56.287 0.266 0.000 0.936 373 K CB -0.021 32.627 32.500 0.248 0.000 0.747 373 K HN 0.546 nan 8.250 nan 0.000 0.467 374 E N 1.141 121.429 120.200 0.147 0.000 2.204 374 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 374 E C 1.634 178.312 176.600 0.129 0.000 0.989 374 E CA 0.701 57.163 56.400 0.103 0.000 0.824 374 E CB -0.413 29.351 29.700 0.107 0.000 0.756 374 E HN 0.295 nan 8.360 nan 0.000 0.477 375 L N 1.153 122.514 121.223 0.230 0.000 2.450 375 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 375 L C 1.927 178.952 176.870 0.260 0.000 1.149 375 L CA 0.961 56.034 54.840 0.389 0.000 0.816 375 L CB -0.616 41.752 42.059 0.516 0.000 0.932 375 L HN 0.153 nan 8.230 nan 0.000 0.449 376 E N 0.017 120.233 120.200 0.027 0.000 2.396 376 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 376 E C 2.127 178.731 176.600 0.006 0.000 1.023 376 E CA 0.871 57.235 56.400 -0.060 0.000 0.857 376 E CB 0.013 29.574 29.700 -0.232 0.000 0.775 376 E HN 0.447 nan 8.360 nan 0.000 0.525 377 S N 1.140 116.855 115.700 0.024 0.000 2.343 377 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 377 S C 1.491 176.066 174.600 -0.042 0.000 1.033 377 S CA 1.582 59.776 58.200 -0.009 0.000 1.014 377 S CB -0.030 63.163 63.200 -0.013 0.000 0.915 377 S HN 0.287 nan 8.310 nan 0.000 0.435 378 E N -0.682 119.448 120.200 -0.116 0.000 2.514 378 E HA 0.303 4.653 4.350 -0.000 0.000 0.215 378 E C -0.611 175.855 176.600 -0.222 0.000 0.946 378 E CA -0.154 56.118 56.400 -0.213 0.000 1.038 378 E CB 0.067 29.557 29.700 -0.349 0.000 1.069 378 E HN 0.264 nan 8.360 nan 0.000 0.503 379 F N 1.771 121.732 119.950 0.018 0.000 2.410 379 F HA 0.331 4.858 4.527 -0.000 0.000 0.348 379 F C 1.068 176.869 175.800 0.002 0.000 1.106 379 F CA -1.290 56.716 58.000 0.009 0.000 1.163 379 F CB 1.288 40.316 39.000 0.046 0.000 1.129 379 F HN -0.205 nan 8.300 nan 0.000 0.516 380 S N 5.251 121.045 115.700 0.157 0.000 2.566 380 S HA -0.068 4.402 4.470 -0.000 0.000 0.280 380 S C 1.507 176.120 174.600 0.021 0.000 1.343 380 S CA -0.540 57.672 58.200 0.019 0.000 1.036 380 S CB 0.336 63.416 63.200 -0.201 0.000 0.866 380 S HN 0.711 nan 8.310 nan 0.000 0.526 381 W N 4.190 125.517 121.300 0.046 0.000 2.318 381 W HA -0.161 4.499 4.660 -0.000 0.000 0.313 381 W C 1.459 178.014 176.519 0.059 0.000 1.221 381 W CA 0.603 57.989 57.345 0.068 0.000 1.266 381 W CB -1.449 28.038 29.460 0.045 0.000 1.150 381 W HN 0.619 nan 8.180 nan 0.000 0.496 382 L N 1.375 122.101 121.223 -0.828 0.000 2.275 382 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 382 L C 2.730 179.323 176.870 -0.462 0.000 1.119 382 L CA 1.660 55.919 54.840 -0.969 0.000 0.790 382 L CB -1.121 39.908 42.059 -1.716 0.000 0.919 382 L HN 0.221 nan 8.230 nan 0.000 0.443 383 C N -1.128 117.985 119.300 -0.312 0.000 2.446 383 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 383 C C 2.682 177.635 174.990 -0.062 0.000 1.275 383 C CA 0.704 59.619 59.018 -0.171 0.000 1.727 383 C CB -0.881 26.813 27.740 -0.077 0.000 2.010 383 C HN 0.570 nan 8.230 nan 0.000 0.486 384 L N 0.381 121.658 121.223 0.090 0.000 1.976 384 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 384 L C 2.514 179.567 176.870 0.306 0.000 1.071 384 L CA 1.502 56.588 54.840 0.409 0.000 0.746 384 L CB -1.015 41.361 42.059 0.529 0.000 0.890 384 L HN 0.360 nan 8.230 nan 0.000 0.432 385 L N 0.726 121.834 121.223 -0.192 0.000 1.997 385 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 385 L C 2.186 178.911 176.870 -0.242 0.000 1.074 385 L CA 2.358 56.748 54.840 -0.751 0.000 0.763 385 L CB -0.922 40.751 42.059 -0.644 0.000 0.890 385 L HN 0.314 nan 8.230 nan 0.000 0.434 386 N N -0.917 117.684 118.700 -0.164 0.000 2.192 386 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 386 N C 1.774 177.216 175.510 -0.114 0.000 1.013 386 N CA 1.781 54.755 53.050 -0.126 0.000 0.863 386 N CB -0.301 38.106 38.487 -0.132 0.000 0.990 386 N HN 0.533 nan 8.380 nan 0.000 0.430 387 L N -0.607 120.608 121.223 -0.012 0.000 1.988 387 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 387 L C 1.999 178.873 176.870 0.006 0.000 1.071 387 L CA 1.555 56.402 54.840 0.012 0.000 0.744 387 L CB -0.887 41.252 42.059 0.134 0.000 0.893 387 L HN 0.255 nan 8.230 nan 0.000 0.433 388 T N 0.345 115.001 114.554 0.170 0.000 2.897 388 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 388 T C 1.792 176.534 174.700 0.071 0.000 1.084 388 T CA 1.123 63.330 62.100 0.180 0.000 1.123 388 T CB -0.187 68.917 68.868 0.395 0.000 0.865 388 T HN 0.213 nan 8.240 nan 0.000 0.496 389 L N -0.662 120.560 121.223 -0.001 0.000 2.446 389 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 389 L C 2.265 179.150 176.870 0.024 0.000 1.116 389 L CA 0.257 55.096 54.840 -0.002 0.000 0.844 389 L CB -0.151 41.853 42.059 -0.091 0.000 0.970 389 L HN 0.355 nan 8.230 nan 0.000 0.457 390 C N -1.759 117.435 119.300 -0.177 0.000 2.469 390 C HA 0.052 4.511 4.460 -0.000 0.000 0.309 390 C C 2.175 176.900 174.990 -0.440 0.000 1.385 390 C CA 0.024 58.807 59.018 -0.392 0.000 1.890 390 C CB -0.169 27.045 27.740 -0.877 0.000 2.245 390 C HN 0.465 nan 8.230 nan 0.000 0.530 391 Y N -0.145 120.181 120.300 0.043 0.000 2.430 391 Y HA 0.287 4.837 4.550 -0.000 0.000 0.248 391 Y C 2.053 177.961 175.900 0.013 0.000 1.108 391 Y CA 0.319 58.429 58.100 0.018 0.000 1.264 391 Y CB -0.061 38.390 38.460 -0.015 0.000 1.172 391 Y HN 0.284 nan 8.280 nan 0.000 0.520 392 G N 1.020 109.875 108.800 0.093 0.000 3.709 392 G HA2 0.019 3.979 3.960 -0.000 0.000 0.272 392 G HA3 0.019 3.979 3.960 -0.000 0.000 0.272 392 G C -0.051 174.889 174.900 0.065 0.000 1.259 392 G CA -0.368 44.778 45.100 0.077 0.000 1.512 392 G HN 0.031 nan 8.290 nan 0.000 0.625 393 Q N 0.953 120.793 119.800 0.067 0.000 2.436 393 Q HA -0.028 4.312 4.340 -0.000 0.000 0.292 393 Q C 0.304 176.291 176.000 -0.021 0.000 1.229 393 Q CA 0.610 56.435 55.803 0.036 0.000 1.008 393 Q CB 0.527 29.301 28.738 0.059 0.000 1.220 393 Q HN 0.248 nan 8.270 nan 0.000 0.432 394 I N 3.658 124.207 120.570 -0.036 0.000 2.365 394 I HA -0.018 4.152 4.170 -0.000 0.000 0.291 394 I C 1.227 177.263 176.117 -0.135 0.000 1.004 394 I CA 0.030 61.297 61.300 -0.055 0.000 1.311 394 I CB 1.090 39.082 38.000 -0.013 0.000 1.401 394 I HN 0.536 nan 8.210 nan 0.000 0.491 395 D N 4.253 124.575 120.400 -0.129 0.000 2.913 395 D HA -0.307 4.333 4.640 -0.000 0.000 0.555 395 D C 0.656 176.782 176.300 -0.290 0.000 0.581 395 D CA 1.935 55.840 54.000 -0.159 0.000 1.517 395 D CB -0.344 40.401 40.800 -0.092 0.000 0.270 395 D HN 0.597 nan 8.370 nan 0.000 0.245 396 E N -0.622 119.435 120.200 -0.237 0.000 2.242 396 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 396 E C -0.063 176.363 176.600 -0.289 0.000 1.002 396 E CA -0.300 55.944 56.400 -0.261 0.000 0.841 396 E CB 0.618 30.267 29.700 -0.085 0.000 1.109 396 E HN 0.261 nan 8.360 nan 0.000 0.394 397 Y N 0.969 121.276 120.300 0.012 0.000 2.688 397 Y HA 0.011 4.561 4.550 -0.000 0.000 0.311 397 Y C 1.068 176.981 175.900 0.022 0.000 1.185 397 Y CA 0.313 58.423 58.100 0.018 0.000 1.336 397 Y CB -0.010 38.457 38.460 0.012 0.000 1.015 397 Y HN 0.198 nan 8.280 nan 0.000 0.522 398 S N 0.747 116.504 115.700 0.096 0.000 2.465 398 S HA 0.034 4.504 4.470 -0.000 0.000 0.280 398 S C 1.251 175.885 174.600 0.058 0.000 1.232 398 S CA -0.642 57.595 58.200 0.062 0.000 1.066 398 S CB 0.374 63.580 63.200 0.011 0.000 0.929 398 S HN 0.476 nan 8.310 nan 0.000 0.494 399 L N 5.898 127.172 121.223 0.085 0.000 1.989 399 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 399 L C 2.180 179.097 176.870 0.079 0.000 1.071 399 L CA 2.209 57.114 54.840 0.108 0.000 0.749 399 L CB -0.826 41.315 42.059 0.136 0.000 0.890 399 L HN 0.778 nan 8.230 nan 0.000 0.431 400 E N -0.473 119.716 120.200 -0.019 0.000 2.086 400 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 400 E C 2.365 178.903 176.600 -0.103 0.000 1.027 400 E CA 1.973 58.223 56.400 -0.250 0.000 0.830 400 E CB -0.645 28.773 29.700 -0.470 0.000 0.751 400 E HN 0.614 nan 8.360 nan 0.000 0.456 401 S N -0.271 115.392 115.700 -0.062 0.000 2.399 401 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 401 S C 1.849 176.455 174.600 0.010 0.000 1.022 401 S CA 0.825 59.008 58.200 -0.029 0.000 0.983 401 S CB -0.189 62.993 63.200 -0.029 0.000 0.803 401 S HN 0.216 nan 8.310 nan 0.000 0.480 402 L N 1.968 123.211 121.223 0.033 0.000 1.961 402 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 402 L C 2.439 179.366 176.870 0.094 0.000 1.072 402 L CA 1.920 56.796 54.840 0.060 0.000 0.749 402 L CB -1.172 40.934 42.059 0.079 0.000 0.889 402 L HN 0.223 nan 8.230 nan 0.000 0.432 403 V N -0.143 119.846 119.914 0.125 0.000 2.250 403 V HA -0.401 3.718 4.120 -0.000 0.000 0.253 403 V C 2.730 178.928 176.094 0.172 0.000 1.065 403 V CA 2.141 64.553 62.300 0.186 0.000 1.039 403 V CB -0.907 31.080 31.823 0.273 0.000 0.647 403 V HN 0.595 nan 8.190 nan 0.000 0.446 404 Q N 0.161 120.030 119.800 0.114 0.000 2.197 404 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 404 Q C 2.601 178.643 176.000 0.071 0.000 0.984 404 Q CA 2.223 58.076 55.803 0.084 0.000 0.869 404 Q CB -0.577 28.181 28.738 0.032 0.000 0.906 404 Q HN 0.902 nan 8.270 nan 0.000 0.426 405 S N -1.385 114.354 115.700 0.065 0.000 2.382 405 S HA -0.199 4.270 4.470 -0.000 0.000 0.228 405 S C 1.846 176.452 174.600 0.011 0.000 1.027 405 S CA 1.402 59.623 58.200 0.035 0.000 0.991 405 S CB -0.536 62.687 63.200 0.038 0.000 0.823 405 S HN 0.529 nan 8.310 nan 0.000 0.469 406 H N 1.560 120.604 119.070 -0.043 0.000 2.293 406 H HA 0.073 4.629 4.556 -0.000 0.000 0.300 406 H C 1.780 177.002 175.328 -0.176 0.000 1.082 406 H CA 1.864 57.823 56.048 -0.148 0.000 1.308 406 H CB -0.537 29.195 29.762 -0.050 0.000 1.375 406 H HN 0.271 nan 8.280 nan 0.000 0.495 407 L N 0.892 122.172 121.223 0.095 0.000 2.137 407 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 407 L C 2.012 178.885 176.870 0.005 0.000 1.085 407 L CA 1.845 56.733 54.840 0.081 0.000 0.760 407 L CB -0.621 41.510 42.059 0.120 0.000 0.893 407 L HN 0.469 nan 8.230 nan 0.000 0.434 408 D N -0.198 120.178 120.400 -0.039 0.000 2.097 408 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 408 D C 1.995 178.256 176.300 -0.065 0.000 0.984 408 D CA 1.160 55.139 54.000 -0.035 0.000 0.826 408 D CB -0.006 40.776 40.800 -0.030 0.000 0.973 408 D HN 0.431 nan 8.370 nan 0.000 0.460 409 K N 0.266 120.537 120.400 -0.215 0.000 2.228 409 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 409 K C 0.879 177.578 176.600 0.165 0.000 1.051 409 K CA 0.459 56.639 56.287 -0.177 0.000 0.960 409 K CB 0.044 32.251 32.500 -0.488 0.000 0.743 409 K HN 0.240 nan 8.250 nan 0.000 0.458 410 F N 1.110 120.947 119.950 -0.188 0.000 2.507 410 F HA 0.242 4.769 4.527 -0.000 0.000 0.325 410 F C -0.048 175.730 175.800 -0.036 0.000 1.116 410 F CA -1.296 56.620 58.000 -0.141 0.000 0.930 410 F CB 2.040 40.904 39.000 -0.226 0.000 1.146 410 F HN -0.288 nan 8.300 nan 0.000 0.447 411 S N 4.561 120.368 115.700 0.178 0.000 2.543 411 S HA 0.368 4.837 4.470 -0.000 0.000 0.299 411 S C -0.085 174.587 174.600 0.120 0.000 1.125 411 S CA -0.652 57.631 58.200 0.138 0.000 1.098 411 S CB -0.001 63.255 63.200 0.092 0.000 1.063 411 S HN 0.372 nan 8.310 nan 0.000 0.493 412 L N 4.780 126.066 121.223 0.105 0.000 2.516 412 L HA 0.145 4.485 4.340 -0.000 0.000 0.288 412 L C -1.432 175.449 176.870 0.018 0.000 1.246 412 L CA -0.999 53.814 54.840 -0.046 0.000 0.844 412 L CB -0.361 41.568 42.059 -0.216 0.000 1.106 412 L HN 0.324 nan 8.230 nan 0.000 0.509 413 P HA -0.082 nan 4.420 nan 0.000 0.269 413 P C -0.780 176.569 177.300 0.082 0.000 1.215 413 P CA 0.024 63.129 63.100 0.009 0.000 0.780 413 P CB 0.367 32.002 31.700 -0.109 0.000 0.898 414 Y N 0.438 120.688 120.300 -0.083 0.000 2.746 414 Y HA 0.131 4.681 4.550 -0.000 0.000 0.312 414 Y C 0.783 176.664 175.900 -0.031 0.000 1.117 414 Y CA 0.260 58.330 58.100 -0.050 0.000 1.324 414 Y CB -0.098 38.350 38.460 -0.020 0.000 1.173 414 Y HN 0.263 nan 8.280 nan 0.000 0.529 415 D N -1.902 118.515 120.400 0.028 0.000 2.502 415 D HA -0.009 4.631 4.640 -0.000 0.000 0.232 415 D C -0.042 176.253 176.300 -0.008 0.000 1.137 415 D CA 0.275 54.289 54.000 0.024 0.000 0.827 415 D CB 0.451 41.273 40.800 0.037 0.000 1.141 415 D HN 0.105 nan 8.370 nan 0.000 0.517 416 D N 2.013 122.375 120.400 -0.063 0.000 2.325 416 D HA 0.050 4.690 4.640 -0.000 0.000 0.251 416 D C -1.324 174.954 176.300 -0.037 0.000 1.196 416 D CA -1.667 52.302 54.000 -0.052 0.000 0.866 416 D CB 2.209 42.925 40.800 -0.140 0.000 1.101 416 D HN -0.044 nan 8.370 nan 0.000 0.476 417 P HA -0.133 nan 4.420 nan 0.000 0.216 417 P C 1.745 179.087 177.300 0.071 0.000 1.153 417 P CA 0.966 64.078 63.100 0.020 0.000 0.848 417 P CB 0.170 31.869 31.700 -0.001 0.000 0.787 418 I N -1.427 119.247 120.570 0.172 0.000 2.394 418 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 418 I C 2.623 178.979 176.117 0.399 0.000 1.136 418 I CA 1.485 62.988 61.300 0.339 0.000 1.425 418 I CB -1.837 36.490 38.000 0.545 0.000 1.079 418 I HN -0.092 nan 8.210 nan 0.000 0.425 419 G N 1.810 110.688 108.800 0.129 0.000 2.524 419 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 419 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 419 G C 1.684 176.594 174.900 0.016 0.000 1.239 419 G CA 1.228 46.235 45.100 -0.155 0.000 0.798 419 G HN 0.225 nan 8.290 nan 0.000 0.557 420 V N 1.308 121.184 119.914 -0.063 0.000 2.233 420 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 420 V C 2.767 178.928 176.094 0.111 0.000 1.063 420 V CA 2.058 64.337 62.300 -0.035 0.000 1.032 420 V CB -0.513 31.294 31.823 -0.026 0.000 0.645 420 V HN 0.424 nan 8.190 nan 0.000 0.446 421 I N -1.430 119.236 120.570 0.160 0.000 2.300 421 I HA -0.323 3.846 4.170 -0.000 0.000 0.252 421 I C 2.232 178.470 176.117 0.201 0.000 1.119 421 I CA 1.908 63.319 61.300 0.185 0.000 1.384 421 I CB -0.271 37.803 38.000 0.123 0.000 1.062 421 I HN 0.277 nan 8.210 nan 0.000 0.426 422 F N 0.877 120.880 119.950 0.088 0.000 2.084 422 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 422 F C 2.669 178.557 175.800 0.147 0.000 1.111 422 F CA 1.481 59.548 58.000 0.112 0.000 1.224 422 F CB -0.685 38.387 39.000 0.121 0.000 0.991 422 F HN 0.033 nan 8.300 nan 0.000 0.471 423 Q N 0.091 120.055 119.800 0.274 0.000 2.173 423 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 423 Q C 2.282 178.384 176.000 0.169 0.000 0.989 423 Q CA 1.769 57.676 55.803 0.173 0.000 0.872 423 Q CB -0.459 28.325 28.738 0.075 0.000 0.909 423 Q HN 0.458 nan 8.270 nan 0.000 0.420 424 L N -0.951 120.390 121.223 0.197 0.000 2.017 424 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 424 L C 2.377 179.416 176.870 0.280 0.000 1.073 424 L CA 1.370 56.338 54.840 0.213 0.000 0.745 424 L CB -0.579 41.605 42.059 0.209 0.000 0.894 424 L HN 0.299 nan 8.230 nan 0.000 0.432 425 Y N 0.835 121.251 120.300 0.193 0.000 2.163 425 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 425 Y C 2.519 178.426 175.900 0.013 0.000 1.136 425 Y CA 1.204 59.348 58.100 0.074 0.000 1.147 425 Y CB -0.335 37.932 38.460 -0.322 0.000 0.987 425 Y HN 0.091 nan 8.280 nan 0.000 0.509 426 A N 0.993 123.859 122.820 0.077 0.000 1.883 426 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 426 A C 1.876 179.428 177.584 -0.053 0.000 1.186 426 A CA 1.406 53.443 52.037 0.001 0.000 0.624 426 A CB -1.553 17.528 19.000 0.134 0.000 0.822 426 A HN 0.564 nan 8.150 nan 0.000 0.444 427 A N 0.589 123.411 122.820 0.004 0.000 3.051 427 A HA 0.270 4.590 4.320 -0.000 0.000 0.257 427 A C 1.132 178.687 177.584 -0.048 0.000 1.785 427 A CA 0.257 52.289 52.037 -0.009 0.000 1.420 427 A CB -1.075 17.943 19.000 0.030 0.000 1.063 427 A HN 0.539 nan 8.150 nan 0.000 0.630 428 N N 1.727 120.365 118.700 -0.102 0.000 1.942 428 N HA -0.296 4.444 4.740 -0.000 0.000 0.159 428 N C 1.373 176.824 175.510 -0.098 0.000 0.811 428 N CA 2.697 55.673 53.050 -0.122 0.000 0.859 428 N CB -0.304 38.105 38.487 -0.129 0.000 0.940 428 N HN 0.715 nan 8.380 nan 0.000 1.040 429 E N -0.700 119.446 120.200 -0.089 0.000 2.150 429 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 429 E C 1.095 177.631 176.600 -0.106 0.000 0.985 429 E CA 0.530 56.873 56.400 -0.096 0.000 0.814 429 E CB -0.176 29.480 29.700 -0.074 0.000 0.752 429 E HN 0.394 nan 8.360 nan 0.000 0.466 430 N N 0.674 119.328 118.700 -0.078 0.000 2.515 430 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 430 N C 1.200 176.664 175.510 -0.077 0.000 1.182 430 N CA 0.366 53.377 53.050 -0.065 0.000 0.879 430 N CB -0.037 38.434 38.487 -0.027 0.000 0.984 430 N HN 0.080 nan 8.380 nan 0.000 0.453 431 T N 1.256 115.737 114.554 -0.121 0.000 2.464 431 T HA -0.305 4.045 4.350 -0.000 0.000 0.245 431 T C 1.646 176.264 174.700 -0.137 0.000 1.298 431 T CA 1.980 63.992 62.100 -0.147 0.000 1.152 431 T CB -0.248 68.448 68.868 -0.286 0.000 0.854 431 T HN 0.450 nan 8.240 nan 0.000 0.428 432 E N 0.013 119.957 120.200 -0.427 0.000 2.160 432 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 432 E C 2.282 178.935 176.600 0.089 0.000 0.991 432 E CA 1.372 57.668 56.400 -0.174 0.000 0.810 432 E CB -0.099 29.384 29.700 -0.362 0.000 0.742 432 E HN 0.409 nan 8.360 nan 0.000 0.466 433 K N -0.034 120.366 120.400 -0.000 0.000 2.057 433 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 433 K C 2.205 178.841 176.600 0.059 0.000 1.050 433 K CA 0.931 57.230 56.287 0.021 0.000 0.935 433 K CB -0.089 32.408 32.500 -0.006 0.000 0.715 433 K HN 0.101 nan 8.250 nan 0.000 0.439 434 L N 0.544 121.818 121.223 0.084 0.000 2.005 434 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 434 L C 2.128 179.108 176.870 0.185 0.000 1.072 434 L CA 1.686 56.597 54.840 0.119 0.000 0.744 434 L CB -0.930 41.199 42.059 0.116 0.000 0.895 434 L HN 0.254 nan 8.230 nan 0.000 0.433 435 Y N 1.028 121.391 120.300 0.105 0.000 2.014 435 Y HA -0.367 4.183 4.550 -0.000 0.000 0.272 435 Y C 2.491 178.458 175.900 0.112 0.000 1.164 435 Y CA 2.336 60.517 58.100 0.137 0.000 1.114 435 Y CB -0.788 37.821 38.460 0.249 0.000 0.961 435 Y HN 0.217 nan 8.280 nan 0.000 0.489 436 K N -0.037 120.255 120.400 -0.181 0.000 2.034 436 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 436 K C 2.195 178.732 176.600 -0.105 0.000 1.051 436 K CA 2.143 58.266 56.287 -0.274 0.000 0.931 436 K CB -0.401 32.025 32.500 -0.124 0.000 0.715 436 K HN 0.489 nan 8.250 nan 0.000 0.446 437 E N 0.404 120.604 120.200 -0.001 0.000 2.097 437 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 437 E C 1.916 178.564 176.600 0.080 0.000 1.000 437 E CA 1.453 57.880 56.400 0.045 0.000 0.804 437 E CB 0.150 29.895 29.700 0.075 0.000 0.740 437 E HN 0.065 nan 8.360 nan 0.000 0.454 438 V N 0.491 120.470 119.914 0.109 0.000 2.270 438 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 438 V C 2.468 178.636 176.094 0.122 0.000 1.043 438 V CA 2.064 64.448 62.300 0.141 0.000 1.014 438 V CB -0.538 31.386 31.823 0.168 0.000 0.645 438 V HN 0.242 nan 8.190 nan 0.000 0.447 439 R N -0.102 120.452 120.500 0.090 0.000 2.193 439 R HA -0.209 4.131 4.340 -0.000 0.000 0.229 439 R C 2.287 178.615 176.300 0.046 0.000 1.110 439 R CA 1.462 57.609 56.100 0.078 0.000 0.988 439 R CB -0.195 30.100 30.300 -0.009 0.000 0.871 439 R HN 0.619 nan 8.270 nan 0.000 0.458 440 Q N -0.175 119.641 119.800 0.026 0.000 2.436 440 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 440 Q C 1.025 177.059 176.000 0.056 0.000 0.965 440 Q CA 0.953 56.774 55.803 0.030 0.000 0.910 440 Q CB 0.334 29.081 28.738 0.016 0.000 0.980 440 Q HN 0.312 nan 8.270 nan 0.000 0.491 441 R N -1.687 118.866 120.500 0.088 0.000 2.469 441 R HA 0.216 4.556 4.340 -0.000 0.000 0.250 441 R C -0.247 176.119 176.300 0.111 0.000 0.909 441 R CA 0.237 56.400 56.100 0.104 0.000 1.050 441 R CB 1.416 31.808 30.300 0.152 0.000 1.256 441 R HN -0.077 nan 8.270 nan 0.000 0.550 442 T N 0.661 115.280 114.554 0.108 0.000 2.916 442 T HA 0.253 4.603 4.350 -0.000 0.000 0.298 442 T C -0.273 174.483 174.700 0.094 0.000 1.031 442 T CA -0.689 61.470 62.100 0.098 0.000 0.993 442 T CB 1.752 70.677 68.868 0.094 0.000 1.045 442 T HN -0.017 nan 8.240 nan 0.000 0.454 443 N N 1.376 120.125 118.700 0.081 0.000 2.295 443 N HA 0.189 4.929 4.740 -0.000 0.000 0.221 443 N C 1.313 176.871 175.510 0.080 0.000 1.129 443 N CA -0.071 53.029 53.050 0.082 0.000 0.836 443 N CB 0.614 39.141 38.487 0.066 0.000 1.040 443 N HN 0.659 nan 8.380 nan 0.000 0.494 444 A N 0.220 123.087 122.820 0.077 0.000 1.970 444 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 444 A C 1.067 178.693 177.584 0.071 0.000 1.170 444 A CA 0.372 52.445 52.037 0.060 0.000 0.645 444 A CB -0.088 18.937 19.000 0.041 0.000 0.816 444 A HN 0.234 nan 8.150 nan 0.000 0.447 445 L N 2.043 123.336 121.223 0.116 0.000 2.401 445 L HA 0.115 4.455 4.340 -0.000 0.000 0.283 445 L C -0.398 176.600 176.870 0.213 0.000 1.151 445 L CA -0.613 54.336 54.840 0.181 0.000 0.942 445 L CB -0.162 42.052 42.059 0.258 0.000 1.283 445 L HN 0.259 nan 8.230 nan 0.000 0.442 446 D N 2.342 122.861 120.400 0.199 0.000 2.570 446 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 446 D C 1.281 177.737 176.300 0.260 0.000 1.171 446 D CA 0.094 54.225 54.000 0.219 0.000 0.879 446 D CB 1.083 42.022 40.800 0.232 0.000 1.143 446 D HN 0.223 nan 8.370 nan 0.000 0.511 447 V N 3.924 123.965 119.914 0.212 0.000 2.251 447 V HA -0.410 3.710 4.120 -0.000 0.000 0.259 447 V C 2.423 178.606 176.094 0.149 0.000 1.078 447 V CA 2.760 65.186 62.300 0.209 0.000 1.072 447 V CB -0.964 30.997 31.823 0.231 0.000 0.681 447 V HN 0.849 nan 8.190 nan 0.000 0.454 448 Q N -1.433 118.446 119.800 0.132 0.000 2.152 448 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 448 Q C 2.085 178.085 176.000 -0.001 0.000 0.985 448 Q CA 2.405 58.062 55.803 -0.244 0.000 0.863 448 Q CB -0.228 28.591 28.738 0.135 0.000 0.904 448 Q HN 0.661 nan 8.270 nan 0.000 0.422 449 F N 0.586 120.592 119.950 0.093 0.000 2.039 449 F HA -0.236 4.291 4.527 -0.000 0.000 0.294 449 F C 2.366 178.137 175.800 -0.049 0.000 1.130 449 F CA 1.414 59.471 58.000 0.095 0.000 1.189 449 F CB -0.998 38.060 39.000 0.096 0.000 0.983 449 F HN 0.215 nan 8.300 nan 0.000 0.471 450 C N -0.008 119.297 119.300 0.007 0.000 2.326 450 C HA -0.328 4.132 4.460 -0.000 0.000 0.269 450 C C 2.584 177.363 174.990 -0.351 0.000 1.140 450 C CA 1.507 60.402 59.018 -0.206 0.000 1.798 450 C CB -2.022 25.770 27.740 0.087 0.000 2.053 450 C HN 0.845 nan 8.230 nan 0.000 0.438 451 W N -0.365 120.709 121.300 -0.377 0.000 2.332 451 W HA -0.233 4.427 4.660 -0.000 0.000 0.321 451 W C 2.576 178.770 176.519 -0.543 0.000 1.219 451 W CA 1.906 58.981 57.345 -0.450 0.000 1.277 451 W CB -0.941 28.200 29.460 -0.532 0.000 1.161 451 W HN 0.469 nan 8.180 nan 0.000 0.476 452 Y N 0.443 120.479 120.300 -0.439 0.000 2.315 452 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 452 Y C 2.377 177.662 175.900 -1.024 0.000 1.154 452 Y CA 1.976 59.658 58.100 -0.697 0.000 1.229 452 Y CB -0.764 37.488 38.460 -0.347 0.000 0.980 452 Y HN 0.032 nan 8.280 nan 0.000 0.540 453 L N -0.867 119.755 121.223 -1.002 0.000 1.961 453 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 453 L C 2.226 178.534 176.870 -0.937 0.000 1.075 453 L CA 1.409 55.646 54.840 -1.005 0.000 0.749 453 L CB -0.680 40.783 42.059 -0.993 0.000 0.890 453 L HN 0.163 nan 8.230 nan 0.000 0.433 454 I N -0.017 119.949 120.570 -1.006 0.000 2.143 454 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 454 I C 2.577 178.211 176.117 -0.805 0.000 1.068 454 I CA 1.643 62.298 61.300 -1.075 0.000 1.326 454 I CB -1.398 35.979 38.000 -1.038 0.000 1.028 454 I HN 0.437 nan 8.210 nan 0.000 0.412 455 Q N 0.348 119.543 119.800 -1.008 0.000 2.084 455 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 455 Q C 2.326 177.892 176.000 -0.723 0.000 0.978 455 Q CA 2.158 57.385 55.803 -0.960 0.000 0.844 455 Q CB -0.554 27.174 28.738 -1.683 0.000 0.898 455 Q HN 0.464 nan 8.270 nan 0.000 0.426 456 T N 0.401 114.402 114.554 -0.923 0.000 2.904 456 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 456 T C 1.628 176.114 174.700 -0.357 0.000 1.059 456 T CA 0.678 62.351 62.100 -0.711 0.000 1.137 456 T CB -0.080 68.184 68.868 -1.005 0.000 0.879 456 T HN 0.169 nan 8.240 nan 0.000 0.467 457 L N 0.178 121.185 121.223 -0.361 0.000 2.109 457 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 457 L C 2.850 179.710 176.870 -0.017 0.000 1.086 457 L CA 1.083 55.834 54.840 -0.149 0.000 0.760 457 L CB -0.372 41.605 42.059 -0.137 0.000 0.910 457 L HN 0.120 nan 8.230 nan 0.000 0.437 458 R N -0.316 120.177 120.500 -0.012 0.000 2.075 458 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 458 R C 1.420 177.800 176.300 0.133 0.000 1.126 458 R CA 1.268 57.428 56.100 0.099 0.000 0.963 458 R CB 0.028 30.407 30.300 0.132 0.000 0.858 458 R HN 0.139 nan 8.270 nan 0.000 0.435 459 F N 0.240 120.121 119.950 -0.115 0.000 2.663 459 F HA 0.189 4.716 4.527 -0.000 0.000 0.299 459 F C 0.756 176.517 175.800 -0.064 0.000 1.143 459 F CA 0.156 58.111 58.000 -0.075 0.000 1.387 459 F CB 0.292 39.253 39.000 -0.065 0.000 1.019 459 F HN 0.007 nan 8.300 nan 0.000 0.523 460 N N -1.050 117.700 118.700 0.083 0.000 2.082 460 N HA 0.123 4.863 4.740 -0.000 0.000 0.228 460 N C 1.700 177.228 175.510 0.029 0.000 1.341 460 N CA 0.829 53.909 53.050 0.050 0.000 0.873 460 N CB 1.224 39.737 38.487 0.044 0.000 1.137 460 N HN 0.248 nan 8.380 nan 0.000 0.505 461 G N 0.932 109.740 108.800 0.013 0.000 2.245 461 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 461 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 461 G C 1.249 176.160 174.900 0.018 0.000 0.985 461 G CA 1.467 46.568 45.100 0.001 0.000 0.625 461 G HN 0.317 nan 8.290 nan 0.000 0.536 462 T N 0.544 115.125 114.554 0.044 0.000 2.649 462 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 462 T C 1.296 176.032 174.700 0.061 0.000 1.036 462 T CA 1.913 64.061 62.100 0.081 0.000 1.157 462 T CB -0.080 68.869 68.868 0.135 0.000 0.861 462 T HN 0.608 nan 8.240 nan 0.000 0.445 463 R N -0.056 120.466 120.500 0.037 0.000 2.799 463 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 463 R C -1.019 175.230 176.300 -0.086 0.000 1.010 463 R CA -0.844 55.241 56.100 -0.026 0.000 0.916 463 R CB 1.419 31.708 30.300 -0.019 0.000 1.228 463 R HN 0.138 nan 8.270 nan 0.000 0.469 464 V N -0.330 119.447 119.914 -0.230 0.000 2.352 464 V HA 0.457 4.577 4.120 -0.000 0.000 0.253 464 V C -0.414 175.398 176.094 -0.468 0.000 1.083 464 V CA -0.029 62.117 62.300 -0.257 0.000 0.993 464 V CB -0.919 30.770 31.823 -0.223 0.000 1.111 464 V HN 0.465 nan 8.190 nan 0.000 0.490 465 F N 3.520 123.443 119.950 -0.044 0.000 2.477 465 F HA 0.516 5.043 4.527 -0.000 0.000 0.335 465 F C 0.780 176.564 175.800 -0.028 0.000 1.130 465 F CA -0.544 57.435 58.000 -0.035 0.000 0.948 465 F CB 2.181 41.145 39.000 -0.061 0.000 1.154 465 F HN 0.640 nan 8.300 nan 0.000 0.439 466 S N 4.310 120.138 115.700 0.214 0.000 2.516 466 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 466 S C 1.269 175.932 174.600 0.106 0.000 1.286 466 S CA -0.432 57.840 58.200 0.119 0.000 1.066 466 S CB 0.731 63.985 63.200 0.090 0.000 0.884 466 S HN 0.799 nan 8.310 nan 0.000 0.491 467 K N 3.576 124.009 120.400 0.056 0.000 2.059 467 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 467 K C 1.982 178.593 176.600 0.018 0.000 1.050 467 K CA 2.412 58.720 56.287 0.035 0.000 0.927 467 K CB -0.258 32.253 32.500 0.017 0.000 0.714 467 K HN 0.770 nan 8.250 nan 0.000 0.447 468 E N -0.050 120.160 120.200 0.017 0.000 2.097 468 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 468 E C 2.048 178.648 176.600 -0.001 0.000 1.000 468 E CA 1.807 58.206 56.400 -0.000 0.000 0.804 468 E CB -0.158 29.548 29.700 0.010 0.000 0.740 468 E HN 0.312 nan 8.360 nan 0.000 0.454 469 T N 0.237 114.818 114.554 0.046 0.000 2.857 469 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 469 T C 2.028 176.749 174.700 0.035 0.000 1.048 469 T CA 1.179 63.318 62.100 0.066 0.000 1.139 469 T CB -0.197 68.772 68.868 0.168 0.000 0.874 469 T HN 0.173 nan 8.240 nan 0.000 0.455 470 S N 2.001 117.712 115.700 0.017 0.000 2.349 470 S HA -0.211 4.258 4.470 -0.000 0.000 0.216 470 S C 1.826 176.406 174.600 -0.033 0.000 1.033 470 S CA 1.565 59.737 58.200 -0.047 0.000 1.021 470 S CB -0.778 62.408 63.200 -0.023 0.000 0.968 470 S HN 0.416 nan 8.310 nan 0.000 0.426 471 D N 1.043 121.404 120.400 -0.065 0.000 2.158 471 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 471 D C 1.993 178.076 176.300 -0.361 0.000 0.995 471 D CA 1.593 55.467 54.000 -0.211 0.000 0.846 471 D CB -0.445 40.185 40.800 -0.284 0.000 0.941 471 D HN 0.780 nan 8.370 nan 0.000 0.456 472 E N 0.825 120.899 120.200 -0.210 0.000 2.130 472 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 472 E C 1.707 178.311 176.600 0.007 0.000 0.998 472 E CA 1.382 57.710 56.400 -0.120 0.000 0.806 472 E CB 0.023 29.706 29.700 -0.028 0.000 0.738 472 E HN 0.194 nan 8.360 nan 0.000 0.459 473 A N -0.365 122.496 122.820 0.068 0.000 2.267 473 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 473 A C 2.019 179.810 177.584 0.345 0.000 1.192 473 A CA 0.636 52.789 52.037 0.193 0.000 0.851 473 A CB 0.064 19.177 19.000 0.188 0.000 0.881 473 A HN 0.260 nan 8.150 nan 0.000 0.494 474 T N -0.756 113.985 114.554 0.311 0.000 2.851 474 T HA 0.021 4.371 4.350 -0.000 0.000 0.262 474 T C 1.552 176.477 174.700 0.375 0.000 1.043 474 T CA 0.862 63.249 62.100 0.478 0.000 1.140 474 T CB -0.408 68.747 68.868 0.478 0.000 0.872 474 T HN 0.509 nan 8.240 nan 0.000 0.446 475 F N 1.802 121.862 119.950 0.182 0.000 2.046 475 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 475 F C 2.966 178.830 175.800 0.107 0.000 1.123 475 F CA 0.547 58.615 58.000 0.114 0.000 1.199 475 F CB -0.536 38.521 39.000 0.096 0.000 0.972 475 F HN 0.154 nan 8.300 nan 0.000 0.474 476 A N 0.842 123.879 122.820 0.361 0.000 1.893 476 A HA -0.356 3.964 4.320 -0.000 0.000 0.222 476 A C 1.922 179.658 177.584 0.253 0.000 1.309 476 A CA 2.391 54.589 52.037 0.269 0.000 0.681 476 A CB -1.607 17.542 19.000 0.249 0.000 0.842 476 A HN 0.439 nan 8.150 nan 0.000 0.468 477 F N 0.678 120.641 119.950 0.021 0.000 2.051 477 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 477 F C 2.626 178.350 175.800 -0.126 0.000 1.122 477 F CA 1.317 59.244 58.000 -0.121 0.000 1.201 477 F CB -0.961 37.785 39.000 -0.425 0.000 0.978 477 F HN 0.264 nan 8.300 nan 0.000 0.472 478 A N -0.071 122.668 122.820 -0.136 0.000 2.194 478 A HA -0.061 4.258 4.320 -0.000 0.000 0.220 478 A C 2.260 179.766 177.584 -0.129 0.000 1.162 478 A CA 1.766 53.687 52.037 -0.192 0.000 0.674 478 A CB -1.431 17.570 19.000 0.002 0.000 0.789 478 A HN 0.541 nan 8.150 nan 0.000 0.470 479 A N -1.512 121.285 122.820 -0.038 0.000 1.887 479 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 479 A C 2.077 179.715 177.584 0.089 0.000 1.198 479 A CA 1.115 53.148 52.037 -0.007 0.000 0.628 479 A CB -0.378 18.681 19.000 0.099 0.000 0.847 479 A HN 0.403 nan 8.150 nan 0.000 0.449 480 Q N 0.332 120.210 119.800 0.130 0.000 2.096 480 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 480 Q C 2.052 178.064 176.000 0.020 0.000 0.982 480 Q CA 1.333 57.241 55.803 0.175 0.000 0.850 480 Q CB -0.636 28.139 28.738 0.061 0.000 0.901 480 Q HN 0.714 nan 8.270 nan 0.000 0.422 481 L N 0.328 121.415 121.223 -0.227 0.000 2.353 481 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 481 L C 2.242 179.001 176.870 -0.185 0.000 1.133 481 L CA 0.880 55.532 54.840 -0.312 0.000 0.798 481 L CB -0.317 41.464 42.059 -0.464 0.000 0.922 481 L HN 0.279 nan 8.230 nan 0.000 0.445 482 E N -0.001 120.122 120.200 -0.127 0.000 2.170 482 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 482 E C 2.095 178.588 176.600 -0.178 0.000 0.981 482 E CA 0.539 56.861 56.400 -0.130 0.000 0.830 482 E CB 0.115 29.678 29.700 -0.228 0.000 0.775 482 E HN 0.376 nan 8.360 nan 0.000 0.470 483 F N 0.722 120.618 119.950 -0.090 0.000 2.163 483 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 483 F C 2.369 178.109 175.800 -0.101 0.000 1.094 483 F CA 0.822 58.780 58.000 -0.071 0.000 1.290 483 F CB -0.483 38.480 39.000 -0.061 0.000 1.017 483 F HN 0.056 nan 8.300 nan 0.000 0.483 484 A N -0.413 122.450 122.820 0.070 0.000 2.093 484 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 484 A C 1.482 178.959 177.584 -0.178 0.000 1.162 484 A CA 1.765 53.750 52.037 -0.086 0.000 0.655 484 A CB -0.478 18.381 19.000 -0.236 0.000 0.805 484 A HN 0.536 nan 8.150 nan 0.000 0.461 485 Q N -3.327 116.307 119.800 -0.277 0.000 2.305 485 Q HA -0.211 4.128 4.340 -0.000 0.000 0.203 485 Q C 0.058 175.610 176.000 -0.748 0.000 0.663 485 Q CA 1.286 56.755 55.803 -0.557 0.000 1.389 485 Q CB -2.188 26.402 28.738 -0.247 0.000 1.566 485 Q HN 0.669 nan 8.270 nan 0.000 0.755 486 L N 2.505 123.431 121.223 -0.495 0.000 2.536 486 L HA 0.122 4.462 4.340 -0.000 0.000 0.242 486 L C 1.639 178.363 176.870 -0.244 0.000 1.280 486 L CA -0.378 54.240 54.840 -0.368 0.000 1.221 486 L CB 0.037 41.836 42.059 -0.433 0.000 1.449 486 L HN 0.156 nan 8.230 nan 0.000 0.405 487 H N 1.366 120.391 119.070 -0.076 0.000 2.352 487 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 487 H C 2.041 177.358 175.328 -0.018 0.000 1.097 487 H CA 1.211 57.224 56.048 -0.059 0.000 1.311 487 H CB -0.294 29.437 29.762 -0.052 0.000 1.377 487 H HN 0.631 nan 8.280 nan 0.000 0.504 488 G N 0.813 109.690 108.800 0.128 0.000 2.703 488 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.222 488 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.222 488 G C 1.535 176.488 174.900 0.089 0.000 1.183 488 G CA 1.920 47.077 45.100 0.094 0.000 0.775 488 G HN 0.450 nan 8.290 nan 0.000 0.615 489 H N 0.355 119.381 119.070 -0.074 0.000 2.253 489 H HA -0.014 4.542 4.556 -0.000 0.000 0.296 489 H C 3.135 178.396 175.328 -0.111 0.000 1.074 489 H CA 1.774 57.733 56.048 -0.148 0.000 1.263 489 H CB -0.493 29.087 29.762 -0.302 0.000 1.363 489 H HN 0.331 nan 8.280 nan 0.000 0.489 490 S N -0.081 115.612 115.700 -0.011 0.000 2.421 490 S HA -0.209 4.261 4.470 -0.000 0.000 0.239 490 S C 2.055 176.670 174.600 0.025 0.000 1.054 490 S CA 1.396 59.565 58.200 -0.052 0.000 1.035 490 S CB -0.417 62.775 63.200 -0.012 0.000 0.840 490 S HN 0.170 nan 8.310 nan 0.000 0.475 491 L N 0.326 121.592 121.223 0.072 0.000 2.022 491 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 491 L C 1.919 178.893 176.870 0.173 0.000 1.076 491 L CA 1.595 56.491 54.840 0.094 0.000 0.749 491 L CB -1.005 41.097 42.059 0.071 0.000 0.903 491 L HN 0.291 nan 8.230 nan 0.000 0.439 492 F N -0.331 119.611 119.950 -0.013 0.000 2.085 492 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 492 F C 2.209 178.125 175.800 0.194 0.000 1.096 492 F CA 2.109 60.120 58.000 0.018 0.000 1.227 492 F CB -0.760 38.178 39.000 -0.103 0.000 0.983 492 F HN -0.044 nan 8.300 nan 0.000 0.482 493 V N -0.845 119.403 119.914 0.556 0.000 2.453 493 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 493 V C 2.642 179.063 176.094 0.545 0.000 1.048 493 V CA 1.698 64.322 62.300 0.540 0.000 1.049 493 V CB -0.855 30.897 31.823 -0.119 0.000 0.672 493 V HN 0.527 nan 8.190 nan 0.000 0.457 494 S N 0.394 116.286 115.700 0.321 0.000 2.380 494 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 494 S C 1.984 176.775 174.600 0.318 0.000 1.043 494 S CA 2.359 60.735 58.200 0.292 0.000 1.038 494 S CB -0.615 62.692 63.200 0.178 0.000 0.872 494 S HN 0.813 nan 8.310 nan 0.000 0.456 495 C N 0.255 119.702 119.300 0.244 0.000 2.449 495 C HA 0.199 4.659 4.460 -0.000 0.000 0.283 495 C C 1.867 176.938 174.990 0.136 0.000 1.453 495 C CA -0.511 58.581 59.018 0.124 0.000 1.779 495 C CB -2.447 25.260 27.740 -0.054 0.000 1.779 495 C HN 0.539 nan 8.230 nan 0.000 0.546 496 F N 1.529 121.600 119.950 0.202 0.000 2.805 496 F HA 0.202 4.729 4.527 -0.000 0.000 0.301 496 F C 1.281 177.197 175.800 0.194 0.000 1.196 496 F CA 0.274 58.405 58.000 0.219 0.000 1.439 496 F CB -0.587 38.608 39.000 0.325 0.000 1.117 496 F HN 0.192 nan 8.300 nan 0.000 0.581 497 L N 0.470 121.881 121.223 0.314 0.000 2.417 497 L HA 0.096 4.436 4.340 -0.000 0.000 0.268 497 L C 1.114 178.067 176.870 0.138 0.000 1.158 497 L CA -0.204 54.763 54.840 0.211 0.000 0.819 497 L CB 0.500 42.696 42.059 0.228 0.000 1.112 497 L HN 0.087 nan 8.230 nan 0.000 0.458 498 N N 0.071 118.824 118.700 0.089 0.000 2.454 498 N HA -0.042 4.698 4.740 -0.000 0.000 0.177 498 N C 0.073 175.609 175.510 0.043 0.000 1.049 498 N CA 0.261 53.345 53.050 0.057 0.000 0.887 498 N CB 0.291 38.801 38.487 0.038 0.000 1.095 498 N HN 0.565 nan 8.380 nan 0.000 0.446 499 D N 2.536 122.964 120.400 0.046 0.000 2.416 499 D HA 0.018 4.658 4.640 -0.000 0.000 0.240 499 D C 0.240 176.574 176.300 0.058 0.000 1.250 499 D CA -0.133 53.895 54.000 0.047 0.000 0.967 499 D CB 0.418 41.252 40.800 0.057 0.000 1.059 499 D HN -0.025 nan 8.370 nan 0.000 0.512 500 D N 2.774 123.194 120.400 0.033 0.000 2.203 500 D HA -0.232 4.407 4.640 -0.000 0.000 0.199 500 D C 1.611 177.899 176.300 -0.019 0.000 0.997 500 D CA 1.047 55.054 54.000 0.013 0.000 0.863 500 D CB 0.293 41.092 40.800 -0.002 0.000 0.928 500 D HN 0.356 nan 8.370 nan 0.000 0.458 501 K N 1.137 121.533 120.400 -0.008 0.000 2.001 501 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 501 K C 1.922 178.517 176.600 -0.009 0.000 1.048 501 K CA 1.593 57.863 56.287 -0.029 0.000 0.932 501 K CB -0.690 31.806 32.500 -0.006 0.000 0.715 501 K HN 0.009 nan 8.250 nan 0.000 0.437 502 A N 0.773 123.635 122.820 0.069 0.000 1.883 502 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 502 A C 2.380 180.040 177.584 0.126 0.000 1.186 502 A CA 2.431 54.554 52.037 0.143 0.000 0.624 502 A CB -1.329 17.885 19.000 0.357 0.000 0.822 502 A HN 0.454 nan 8.150 nan 0.000 0.444 503 A N -0.341 122.561 122.820 0.137 0.000 1.852 503 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 503 A C 2.065 179.691 177.584 0.070 0.000 1.215 503 A CA 2.163 54.284 52.037 0.140 0.000 0.641 503 A CB -0.968 18.109 19.000 0.130 0.000 0.838 503 A HN 0.665 nan 8.150 nan 0.000 0.450 504 E N -0.495 119.649 120.200 -0.095 0.000 2.086 504 E HA -0.346 4.004 4.350 -0.000 0.000 0.205 504 E C 1.756 178.260 176.600 -0.161 0.000 1.027 504 E CA 2.037 58.176 56.400 -0.436 0.000 0.830 504 E CB -0.363 28.895 29.700 -0.737 0.000 0.751 504 E HN 0.576 nan 8.360 nan 0.000 0.456 505 D N -0.896 119.439 120.400 -0.109 0.000 2.126 505 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 505 D C 1.878 178.155 176.300 -0.039 0.000 1.001 505 D CA 2.233 56.195 54.000 -0.064 0.000 0.841 505 D CB -0.235 40.536 40.800 -0.049 0.000 0.949 505 D HN 0.162 nan 8.370 nan 0.000 0.446 506 T N -0.224 114.315 114.554 -0.025 0.000 2.639 506 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 506 T C 2.097 176.803 174.700 0.011 0.000 1.053 506 T CA 1.102 63.177 62.100 -0.043 0.000 1.158 506 T CB -0.401 68.439 68.868 -0.047 0.000 0.863 506 T HN 0.136 nan 8.240 nan 0.000 0.413 507 I N 1.385 122.008 120.570 0.089 0.000 2.121 507 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 507 I C 2.576 178.765 176.117 0.120 0.000 1.047 507 I CA 1.994 63.371 61.300 0.129 0.000 1.308 507 I CB -0.521 37.638 38.000 0.266 0.000 1.015 507 I HN 0.290 nan 8.210 nan 0.000 0.410 508 K N 1.244 121.771 120.400 0.211 0.000 2.044 508 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 508 K C 2.378 178.996 176.600 0.030 0.000 1.049 508 K CA 1.875 58.253 56.287 0.152 0.000 0.927 508 K CB -0.228 32.358 32.500 0.143 0.000 0.713 508 K HN 0.178 nan 8.250 nan 0.000 0.443 509 R N 0.244 120.740 120.500 -0.007 0.000 2.075 509 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 509 R C 2.402 178.649 176.300 -0.089 0.000 1.140 509 R CA 1.675 57.740 56.100 -0.058 0.000 0.928 509 R CB -0.551 29.700 30.300 -0.081 0.000 0.834 509 R HN 0.248 nan 8.270 nan 0.000 0.429 510 L N 0.590 121.755 121.223 -0.096 0.000 1.978 510 L HA -0.230 4.110 4.340 -0.000 0.000 0.218 510 L C 2.419 179.197 176.870 -0.153 0.000 1.075 510 L CA 1.677 56.429 54.840 -0.147 0.000 0.767 510 L CB -0.676 41.315 42.059 -0.114 0.000 0.890 510 L HN 0.090 nan 8.230 nan 0.000 0.434 511 V N -0.905 118.953 119.914 -0.093 0.000 2.295 511 V HA -0.356 3.764 4.120 -0.000 0.000 0.246 511 V C 2.588 178.630 176.094 -0.085 0.000 1.049 511 V CA 1.902 64.152 62.300 -0.084 0.000 1.024 511 V CB -0.522 31.269 31.823 -0.054 0.000 0.648 511 V HN 0.431 nan 8.190 nan 0.000 0.447 512 M N -0.692 118.865 119.600 -0.071 0.000 2.192 512 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 512 M C 2.260 178.501 176.300 -0.098 0.000 1.071 512 M CA 1.817 57.073 55.300 -0.073 0.000 1.082 512 M CB -1.125 31.438 32.600 -0.062 0.000 1.373 512 M HN 0.350 nan 8.290 nan 0.000 0.408 513 R N 0.080 120.506 120.500 -0.124 0.000 2.128 513 R HA -0.024 4.316 4.340 -0.000 0.000 0.211 513 R C 0.312 176.524 176.300 -0.147 0.000 1.067 513 R CA 0.686 56.700 56.100 -0.143 0.000 1.010 513 R CB 0.530 30.734 30.300 -0.160 0.000 0.922 513 R HN 0.163 nan 8.270 nan 0.000 0.457 514 E N 1.115 121.206 120.200 -0.182 0.000 2.939 514 E HA 0.106 4.455 4.350 -0.000 0.000 0.215 514 E C 1.062 177.608 176.600 -0.090 0.000 1.025 514 E CA -0.175 56.123 56.400 -0.169 0.000 1.259 514 E CB 0.688 30.156 29.700 -0.385 0.000 1.228 514 E HN 0.386 nan 8.360 nan 0.000 0.443 515 I N 0.366 120.898 120.570 -0.063 0.000 2.163 515 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 515 I C 1.901 178.015 176.117 -0.006 0.000 1.081 515 I CA 1.292 62.573 61.300 -0.032 0.000 1.353 515 I CB -0.518 37.467 38.000 -0.025 0.000 1.054 515 I HN 0.124 nan 8.210 nan 0.000 0.407 516 T N 1.585 116.139 114.554 0.000 0.000 2.685 516 T HA -0.240 4.109 4.350 -0.000 0.000 0.268 516 T C 1.885 176.600 174.700 0.026 0.000 1.034 516 T CA 1.427 63.536 62.100 0.015 0.000 1.149 516 T CB -0.517 68.360 68.868 0.016 0.000 0.860 516 T HN 0.137 nan 8.240 nan 0.000 0.449 517 L N 0.386 121.628 121.223 0.033 0.000 2.131 517 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 517 L C 1.781 178.687 176.870 0.060 0.000 1.092 517 L CA 1.434 56.311 54.840 0.062 0.000 0.759 517 L CB -0.470 41.661 42.059 0.119 0.000 0.903 517 L HN 0.281 nan 8.230 nan 0.000 0.435 518 L N -1.138 120.109 121.223 0.040 0.000 2.629 518 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 518 L C 1.404 178.292 176.870 0.030 0.000 1.151 518 L CA -0.319 54.541 54.840 0.034 0.000 0.924 518 L CB -0.465 41.603 42.059 0.014 0.000 1.137 518 L HN 0.102 nan 8.230 nan 0.000 0.457 519 R N 0.198 120.718 120.500 0.034 0.000 2.641 519 R HA 0.454 4.794 4.340 -0.000 0.000 0.197 519 R C 1.822 178.150 176.300 0.046 0.000 1.408 519 R CA 0.412 56.535 56.100 0.038 0.000 1.040 519 R CB -0.760 29.561 30.300 0.035 0.000 2.279 519 R HN -0.048 nan 8.270 nan 0.000 0.520 520 A N 0.566 123.414 122.820 0.046 0.000 1.875 520 A HA -0.336 3.984 4.320 -0.000 0.000 0.271 520 A C 1.677 179.293 177.584 0.053 0.000 2.691 520 A CA 3.651 55.717 52.037 0.048 0.000 0.798 520 A CB -1.227 17.796 19.000 0.039 0.000 0.820 520 A HN 0.686 nan 8.150 nan 0.000 0.572 521 S N -4.295 111.435 115.700 0.050 0.000 2.701 521 S HA 0.207 4.677 4.470 -0.000 0.000 0.242 521 S C 1.138 175.769 174.600 0.052 0.000 1.025 521 S CA 1.047 59.277 58.200 0.052 0.000 1.016 521 S CB -0.082 63.143 63.200 0.043 0.000 0.977 521 S HN 0.612 nan 8.310 nan 0.000 0.546 522 T N 1.974 116.556 114.554 0.048 0.000 3.035 522 T HA 0.114 4.464 4.350 -0.000 0.000 0.268 522 T C 0.740 175.461 174.700 0.034 0.000 1.109 522 T CA 1.525 63.649 62.100 0.040 0.000 1.119 522 T CB -0.286 68.600 68.868 0.031 0.000 0.900 522 T HN 0.569 nan 8.240 nan 0.000 0.503 523 N N -0.855 117.872 118.700 0.045 0.000 2.444 523 N HA -0.058 4.682 4.740 -0.000 0.000 0.335 523 N C 0.054 175.664 175.510 0.168 0.000 1.190 523 N CA 0.682 53.770 53.050 0.063 0.000 2.067 523 N CB -0.110 38.358 38.487 -0.031 0.000 2.132 523 N HN 0.384 nan 8.380 nan 0.000 1.114 524 D N 0.251 120.739 120.400 0.146 0.000 3.044 524 D HA -0.164 4.476 4.640 -0.000 0.000 0.206 524 D C -0.330 176.172 176.300 0.336 0.000 1.053 524 D CA 1.504 55.626 54.000 0.203 0.000 0.990 524 D CB -1.216 39.687 40.800 0.172 0.000 1.078 524 D HN 0.710 nan 8.370 nan 0.000 0.433 525 H N -1.585 117.499 119.070 0.024 0.000 3.749 525 H HA 0.143 4.699 4.556 -0.000 0.000 0.266 525 H C 2.183 177.520 175.328 0.016 0.000 1.123 525 H CA 0.399 56.456 56.048 0.016 0.000 1.189 525 H CB -0.931 28.837 29.762 0.011 0.000 1.731 525 H HN 0.193 nan 8.280 nan 0.000 0.863 526 I N 1.729 122.171 120.570 -0.215 0.000 2.247 526 I HA -0.423 3.747 4.170 -0.000 0.000 0.249 526 I C 2.304 178.383 176.117 -0.064 0.000 1.027 526 I CA 2.184 63.392 61.300 -0.154 0.000 1.316 526 I CB -0.525 37.434 38.000 -0.069 0.000 1.007 526 I HN 0.141 nan 8.210 nan 0.000 0.430 527 L N 0.196 121.404 121.223 -0.025 0.000 2.083 527 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 527 L C 2.298 179.157 176.870 -0.018 0.000 1.083 527 L CA 1.314 56.141 54.840 -0.022 0.000 0.752 527 L CB -0.723 41.328 42.059 -0.013 0.000 0.899 527 L HN 0.374 nan 8.230 nan 0.000 0.433 528 N N -0.019 118.693 118.700 0.021 0.000 2.331 528 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 528 N C 1.906 177.431 175.510 0.024 0.000 1.019 528 N CA 0.791 53.858 53.050 0.029 0.000 0.881 528 N CB -0.114 38.415 38.487 0.071 0.000 0.972 528 N HN 0.323 nan 8.380 nan 0.000 0.435 529 R N 0.571 121.089 120.500 0.029 0.000 2.115 529 R HA 0.098 4.438 4.340 -0.000 0.000 0.230 529 R C 1.217 177.485 176.300 -0.053 0.000 1.111 529 R CA 0.620 56.724 56.100 0.007 0.000 0.976 529 R CB -0.058 30.223 30.300 -0.033 0.000 0.870 529 R HN 0.196 nan 8.270 nan 0.000 0.445 530 L N 1.161 122.341 121.223 -0.071 0.000 2.688 530 L HA 0.117 4.457 4.340 -0.000 0.000 0.234 530 L C 0.452 177.261 176.870 -0.101 0.000 1.192 530 L CA -0.076 54.694 54.840 -0.115 0.000 0.984 530 L CB -0.211 41.782 42.059 -0.110 0.000 1.232 530 L HN 0.141 nan 8.230 nan 0.000 0.465 531 K N 1.761 122.116 120.400 -0.074 0.000 3.311 531 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 531 K C -0.070 176.475 176.600 -0.092 0.000 0.927 531 K CA 0.089 56.336 56.287 -0.068 0.000 0.706 531 K CB -0.603 31.857 32.500 -0.065 0.000 1.418 531 K HN 0.200 nan 8.250 nan 0.000 0.459 532 I N 2.660 123.170 120.570 -0.100 0.000 2.496 532 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 532 I C -1.455 174.557 176.117 -0.176 0.000 1.080 532 I CA -2.069 59.140 61.300 -0.153 0.000 1.404 532 I CB 0.308 38.233 38.000 -0.124 0.000 1.403 532 I HN 0.255 nan 8.210 nan 0.000 0.539 533 P HA 0.032 nan 4.420 nan 0.000 0.262 533 P C 0.640 177.858 177.300 -0.136 0.000 1.182 533 P CA 0.187 63.138 63.100 -0.248 0.000 0.761 533 P CB 0.518 31.946 31.700 -0.453 0.000 0.795 534 S N 2.450 118.108 115.700 -0.070 0.000 2.359 534 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 534 S C 1.855 176.469 174.600 0.023 0.000 1.035 534 S CA 1.597 59.781 58.200 -0.025 0.000 1.018 534 S CB -0.488 62.695 63.200 -0.028 0.000 0.876 534 S HN 0.548 nan 8.310 nan 0.000 0.448 535 Q N 1.086 120.904 119.800 0.030 0.000 1.993 535 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 535 Q C 2.128 178.184 176.000 0.092 0.000 0.984 535 Q CA 1.315 57.176 55.803 0.097 0.000 0.837 535 Q CB -0.747 28.042 28.738 0.085 0.000 0.902 535 Q HN 0.405 nan 8.270 nan 0.000 0.423 536 L N 0.165 121.398 121.223 0.017 0.000 2.051 536 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 536 L C 1.989 178.861 176.870 0.003 0.000 1.076 536 L CA 1.864 56.702 54.840 -0.003 0.000 0.758 536 L CB -0.663 41.343 42.059 -0.088 0.000 0.890 536 L HN 0.438 nan 8.230 nan 0.000 0.433 537 I N -1.697 118.879 120.570 0.010 0.000 2.076 537 I HA -0.334 3.836 4.170 -0.000 0.000 0.237 537 I C 2.356 178.529 176.117 0.093 0.000 1.059 537 I CA 1.801 63.122 61.300 0.034 0.000 1.317 537 I CB -0.632 37.391 38.000 0.038 0.000 1.037 537 I HN 0.297 nan 8.210 nan 0.000 0.398 538 F N 2.298 122.234 119.950 -0.023 0.000 2.091 538 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 538 F C 2.196 177.993 175.800 -0.006 0.000 1.103 538 F CA 1.941 59.934 58.000 -0.011 0.000 1.228 538 F CB -0.712 38.283 39.000 -0.009 0.000 0.984 538 F HN 0.078 nan 8.300 nan 0.000 0.477 539 N N 0.386 119.038 118.700 -0.080 0.000 2.013 539 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 539 N C 2.007 177.418 175.510 -0.164 0.000 1.051 539 N CA 2.146 55.090 53.050 -0.177 0.000 0.851 539 N CB -0.972 37.489 38.487 -0.044 0.000 1.044 539 N HN 0.348 nan 8.380 nan 0.000 0.422 540 A N 0.100 122.868 122.820 -0.086 0.000 1.972 540 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 540 A C 2.144 179.680 177.584 -0.080 0.000 1.169 540 A CA 1.748 53.739 52.037 -0.076 0.000 0.635 540 A CB -0.691 18.277 19.000 -0.054 0.000 0.810 540 A HN 0.388 nan 8.150 nan 0.000 0.446 541 Q N 0.182 119.934 119.800 -0.079 0.000 1.967 541 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 541 Q C 2.114 178.054 176.000 -0.100 0.000 0.985 541 Q CA 2.597 58.367 55.803 -0.056 0.000 0.839 541 Q CB -0.857 27.877 28.738 -0.006 0.000 0.906 541 Q HN 0.497 nan 8.270 nan 0.000 0.423 542 A N 0.597 123.281 122.820 -0.227 0.000 1.903 542 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 542 A C 2.112 179.612 177.584 -0.139 0.000 1.191 542 A CA 1.903 53.784 52.037 -0.260 0.000 0.638 542 A CB -1.239 17.440 19.000 -0.535 0.000 0.823 542 A HN 0.541 nan 8.150 nan 0.000 0.451 543 L N -0.278 120.869 121.223 -0.127 0.000 2.043 543 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 543 L C 2.278 179.149 176.870 0.000 0.000 1.075 543 L CA 2.771 57.572 54.840 -0.064 0.000 0.752 543 L CB -0.557 41.459 42.059 -0.072 0.000 0.891 543 L HN 0.506 nan 8.230 nan 0.000 0.432 544 K N -1.000 119.403 120.400 0.005 0.000 2.044 544 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 544 K C 1.759 178.418 176.600 0.099 0.000 1.049 544 K CA 1.287 57.627 56.287 0.087 0.000 0.945 544 K CB -0.146 32.391 32.500 0.061 0.000 0.724 544 K HN 0.371 nan 8.250 nan 0.000 0.440 545 D N 0.663 121.084 120.400 0.035 0.000 2.149 545 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 545 D C 1.990 178.308 176.300 0.029 0.000 1.001 545 D CA 1.270 55.284 54.000 0.024 0.000 0.849 545 D CB -0.156 40.648 40.800 0.007 0.000 0.939 545 D HN 0.183 nan 8.370 nan 0.000 0.449 546 R N -0.168 120.351 120.500 0.033 0.000 2.073 546 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 546 R C 2.364 178.717 176.300 0.088 0.000 1.134 546 R CA 1.102 57.227 56.100 0.041 0.000 0.952 546 R CB -0.782 29.531 30.300 0.022 0.000 0.850 546 R HN 0.232 nan 8.270 nan 0.000 0.433 547 Y N 1.421 121.712 120.300 -0.016 0.000 2.089 547 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 547 Y C 1.665 177.577 175.900 0.020 0.000 1.139 547 Y CA 2.148 60.245 58.100 -0.005 0.000 1.123 547 Y CB -0.408 38.035 38.460 -0.029 0.000 0.980 547 Y HN 0.210 nan 8.280 nan 0.000 0.493 548 E N -0.221 119.870 120.200 -0.181 0.000 2.160 548 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 548 E C 2.405 178.950 176.600 -0.091 0.000 0.991 548 E CA 0.819 57.069 56.400 -0.251 0.000 0.810 548 E CB -0.584 29.054 29.700 -0.104 0.000 0.742 548 E HN 0.688 nan 8.360 nan 0.000 0.466 549 G N 2.319 111.097 108.800 -0.037 0.000 2.556 549 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 549 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 549 G C 1.377 176.272 174.900 -0.009 0.000 1.156 549 G CA 1.454 46.550 45.100 -0.008 0.000 0.766 549 G HN 0.235 nan 8.290 nan 0.000 0.583 550 N N -0.265 118.425 118.700 -0.016 0.000 2.251 550 N HA -0.081 4.658 4.740 -0.000 0.000 0.181 550 N C 1.931 177.429 175.510 -0.019 0.000 1.019 550 N CA 1.119 54.162 53.050 -0.011 0.000 0.862 550 N CB -0.892 37.599 38.487 0.007 0.000 0.992 550 N HN 0.475 nan 8.380 nan 0.000 0.429 551 Y N 2.049 122.231 120.300 -0.196 0.000 2.139 551 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 551 Y C 0.875 176.701 175.900 -0.123 0.000 1.179 551 Y CA 1.322 59.303 58.100 -0.200 0.000 1.161 551 Y CB -0.235 38.016 38.460 -0.348 0.000 0.970 551 Y HN -0.065 nan 8.280 nan 0.000 0.511 552 L N 0.000 121.233 121.223 0.016 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 552 L CB 0.000 42.095 42.059 0.060 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502