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_G 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 0.000 176.303 176.300 0.005 0.000 2.045 130 D CA 0.000 54.003 54.000 0.005 0.000 0.868 130 D CB 0.000 40.802 40.800 0.004 0.000 0.688 131 E N 0.587 120.790 120.200 0.006 0.000 2.463 131 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 131 E C 1.674 178.279 176.600 0.008 0.000 1.041 131 E CA 0.142 56.546 56.400 0.006 0.000 0.879 131 E CB 0.482 30.185 29.700 0.005 0.000 0.997 131 E HN 0.658 nan 8.360 nan 0.000 0.478 132 I N -1.580 118.995 120.570 0.009 0.000 3.578 132 I HA 0.019 4.189 4.170 -0.000 0.000 0.295 132 I C 0.623 176.749 176.117 0.014 0.000 1.280 132 I CA 0.290 61.597 61.300 0.012 0.000 1.347 132 I CB -0.051 37.956 38.000 0.011 0.000 1.051 132 I HN -0.256 nan 8.210 nan 0.000 0.460 133 D N 0.920 121.328 120.400 0.012 0.000 2.349 133 D HA -0.054 4.586 4.640 -0.000 0.000 0.215 133 D C 1.275 177.583 176.300 0.013 0.000 1.016 133 D CA 0.445 54.452 54.000 0.013 0.000 0.870 133 D CB -0.259 40.547 40.800 0.009 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 0.013 0.000 2.280 134 N HA 0.136 4.876 4.740 -0.000 0.000 0.192 134 N C 0.985 176.507 175.510 0.020 0.000 1.109 134 N CA 0.046 53.105 53.050 0.014 0.000 0.855 134 N CB 0.814 39.307 38.487 0.010 0.000 0.974 134 N HN 0.083 nan 8.380 nan 0.000 0.482 135 A N -0.597 122.237 122.820 0.023 0.000 2.267 135 A HA 0.159 4.479 4.320 -0.000 0.000 0.213 135 A C 1.983 179.591 177.584 0.040 0.000 1.192 135 A CA 0.592 52.647 52.037 0.030 0.000 0.851 135 A CB 0.354 19.369 19.000 0.025 0.000 0.881 135 A HN 0.019 nan 8.150 nan 0.000 0.494 136 K N -1.190 119.230 120.400 0.033 0.000 2.462 136 K HA 0.325 4.645 4.320 -0.000 0.000 0.201 136 K C 1.484 178.101 176.600 0.028 0.000 1.268 136 K CA 0.097 56.406 56.287 0.036 0.000 0.933 136 K CB 0.022 32.539 32.500 0.029 0.000 1.162 136 K HN 0.201 nan 8.250 nan 0.000 0.527 137 L N 1.174 122.409 121.223 0.019 0.000 2.109 137 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 137 L C 1.795 178.670 176.870 0.008 0.000 1.086 137 L CA 1.437 56.283 54.840 0.010 0.000 0.760 137 L CB -0.405 41.657 42.059 0.006 0.000 0.910 137 L HN 0.309 nan 8.230 nan 0.000 0.437 138 I N -0.069 120.512 120.570 0.018 0.000 2.090 138 I HA -0.368 3.802 4.170 -0.000 0.000 0.236 138 I C 2.631 178.764 176.117 0.028 0.000 1.064 138 I CA 1.511 62.824 61.300 0.021 0.000 1.324 138 I CB 0.002 38.021 38.000 0.033 0.000 1.044 138 I HN 0.224 nan 8.210 nan 0.000 0.399 139 M N -0.256 119.380 119.600 0.061 0.000 2.346 139 M HA -0.243 4.237 4.480 -0.000 0.000 0.263 139 M C 2.157 178.476 176.300 0.032 0.000 1.064 139 M CA 1.513 56.872 55.300 0.098 0.000 1.083 139 M CB -1.043 31.637 32.600 0.133 0.000 1.399 139 M HN 0.243 nan 8.290 nan 0.000 0.435 140 K N 0.660 121.067 120.400 0.011 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 -0.050 0.000 1.051 140 K CA 1.056 57.337 56.287 -0.011 0.000 0.941 140 K CB 0.142 32.641 32.500 -0.003 0.000 0.719 140 K HN 0.316 nan 8.250 nan 0.000 0.440 141 E N -0.168 119.999 120.200 -0.054 0.000 2.106 141 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 141 E C 1.802 178.312 176.600 -0.150 0.000 0.984 141 E CA 0.750 57.102 56.400 -0.080 0.000 0.806 141 E CB 0.271 29.936 29.700 -0.058 0.000 0.750 141 E HN 0.109 nan 8.360 nan 0.000 0.458 142 R N 0.016 120.390 120.500 -0.210 0.000 2.240 142 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 142 R C 0.471 176.386 176.300 -0.641 0.000 1.011 142 R CA 0.176 55.994 56.100 -0.470 0.000 1.007 142 R CB -0.053 29.884 30.300 -0.605 0.000 0.911 142 R HN 0.041 nan 8.270 nan 0.000 0.468 143 R N -0.717 119.576 120.500 -0.346 0.000 3.762 143 R HA -0.115 4.225 4.340 -0.000 0.000 0.328 143 R C -0.908 175.290 176.300 -0.169 0.000 1.164 143 R CA 0.371 56.329 56.100 -0.237 0.000 0.861 143 R CB -2.831 27.313 30.300 -0.259 0.000 1.408 143 R HN 0.247 nan 8.270 nan 0.000 0.502 144 F N 1.459 121.360 119.950 -0.082 0.000 2.406 144 F HA 0.158 4.685 4.527 -0.000 0.000 0.358 144 F C 1.336 177.146 175.800 0.016 0.000 1.161 144 F CA -0.495 57.431 58.000 -0.124 0.000 1.185 144 F CB 0.796 39.643 39.000 -0.256 0.000 1.421 144 F HN -0.217 nan 8.300 nan 0.000 0.576 145 T N 1.870 116.586 114.554 0.269 0.000 2.856 145 T HA -0.035 4.315 4.350 -0.000 0.000 0.329 145 T C 1.247 176.123 174.700 0.293 0.000 1.094 145 T CA 0.222 62.455 62.100 0.222 0.000 1.112 145 T CB 1.151 70.130 68.868 0.186 0.000 1.009 145 T HN 0.694 nan 8.240 nan 0.000 0.550 146 A N 1.190 124.118 122.820 0.180 0.000 2.238 146 A HA 0.108 4.428 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 0.628 52.744 52.037 0.132 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 -0.799 114.957 115.700 0.095 0.000 2.582 147 S HA 0.315 4.785 4.470 -0.000 0.000 0.234 147 S C 0.164 174.782 174.600 0.030 0.000 0.961 147 S CA -0.669 57.549 58.200 0.031 0.000 0.953 147 S CB -0.986 62.242 63.200 0.047 0.000 0.800 147 S HN 0.588 nan 8.310 nan 0.000 0.471 148 Y N 0.387 120.699 120.300 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 0.012 0.000 1.253 148 Y CA -0.702 57.408 58.100 0.018 0.000 1.272 148 Y CB 0.859 39.322 38.460 0.005 0.000 1.255 148 Y HN 0.007 nan 8.280 nan 0.000 0.500 149 T N 3.022 117.526 114.554 -0.083 0.000 2.681 149 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 149 T C -1.542 173.329 174.700 0.285 0.000 1.157 149 T CA -0.735 61.349 62.100 -0.026 0.000 1.025 149 T CB 1.442 70.289 68.868 -0.034 0.000 1.441 149 T HN 0.734 nan 8.240 nan 0.000 0.504 150 F N -0.950 118.973 119.950 -0.046 0.000 2.599 150 F HA 0.917 5.444 4.527 0.000 0.000 0.311 150 F C -1.156 174.605 175.800 -0.065 0.000 1.076 150 F CA -1.474 56.515 58.000 -0.019 0.000 0.937 150 F CB 1.563 40.563 39.000 0.001 0.000 1.282 150 F HN 0.724 nan 8.300 nan 0.000 0.460 151 A N 3.046 125.748 122.820 -0.196 0.000 2.530 151 A HA 0.626 4.946 4.320 -0.000 0.000 0.279 151 A C -1.413 175.996 177.584 -0.293 0.000 1.109 151 A CA -0.795 51.016 52.037 -0.376 0.000 0.763 151 A CB 1.077 19.893 19.000 -0.305 0.000 1.257 151 A HN 0.763 nan 8.150 nan 0.000 0.424 152 K N 1.754 121.969 120.400 -0.307 0.000 2.378 152 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 152 K C -1.238 175.231 176.600 -0.219 0.000 0.931 152 K CA -0.512 55.674 56.287 -0.168 0.000 0.794 152 K CB 1.978 34.493 32.500 0.026 0.000 1.181 152 K HN 0.516 nan 8.250 nan 0.000 0.425 153 F N 0.918 120.858 119.950 -0.017 0.000 2.403 153 F HA 0.127 4.654 4.527 -0.000 0.000 0.320 153 F C 1.472 177.250 175.800 -0.037 0.000 1.176 153 F CA 0.165 58.146 58.000 -0.032 0.000 1.206 153 F CB 0.955 39.938 39.000 -0.028 0.000 1.235 153 F HN 0.526 nan 8.300 nan 0.000 0.565 154 S N -0.996 114.810 115.700 0.176 0.000 2.766 154 S HA 0.355 4.825 4.470 -0.000 0.000 0.307 154 S C 0.740 175.348 174.600 0.012 0.000 1.121 154 S CA -0.276 57.962 58.200 0.064 0.000 0.980 154 S CB 1.204 64.423 63.200 0.031 0.000 1.159 154 S HN 0.553 nan 8.310 nan 0.000 0.546 155 T N 1.063 115.604 114.554 -0.021 0.000 2.635 155 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 155 T C 1.500 176.146 174.700 -0.090 0.000 1.040 155 T CA 1.904 63.967 62.100 -0.061 0.000 1.156 155 T CB -1.120 67.704 68.868 -0.073 0.000 0.863 155 T HN 0.930 nan 8.240 nan 0.000 0.430 156 G N 0.240 108.995 108.800 -0.074 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 0.261 175.075 174.900 -0.142 0.000 1.310 156 G CA 0.045 45.093 45.100 -0.086 0.000 1.089 156 G HN 0.321 nan 8.290 nan 0.000 0.534 157 S N -0.506 115.078 115.700 -0.193 0.000 3.706 157 S HA -0.142 4.328 4.470 -0.000 0.000 0.363 157 S C 0.688 175.259 174.600 -0.049 0.000 0.999 157 S CA 0.608 58.636 58.200 -0.287 0.000 1.143 157 S CB -1.120 61.577 63.200 -0.839 0.000 0.902 157 S HN 0.402 nan 8.310 nan 0.000 0.476 158 M N 0.200 119.841 119.600 0.069 0.000 2.649 158 M HA 0.715 5.195 4.480 -0.000 0.000 0.294 158 M C -0.001 176.394 176.300 0.159 0.000 1.206 158 M CA -0.723 54.631 55.300 0.090 0.000 0.928 158 M CB 0.968 33.586 32.600 0.030 0.000 1.571 158 M HN 0.339 nan 8.290 nan 0.000 0.501 159 L N 1.121 122.356 121.223 0.019 0.000 2.371 159 L HA 0.725 5.065 4.340 -0.000 0.000 0.262 159 L C -1.775 174.974 176.870 -0.202 0.000 1.006 159 L CA -0.591 54.140 54.840 -0.182 0.000 0.818 159 L CB 1.988 43.881 42.059 -0.276 0.000 1.354 159 L HN 0.599 nan 8.230 nan 0.000 0.415 160 L N 2.793 123.828 121.223 -0.313 0.000 2.410 160 L HA 0.808 5.148 4.340 -0.000 0.000 0.270 160 L C -0.780 175.717 176.870 -0.621 0.000 0.983 160 L CA -0.353 54.273 54.840 -0.356 0.000 0.822 160 L CB 2.234 44.131 42.059 -0.268 0.000 1.285 160 L HN 0.599 nan 8.230 nan 0.000 0.409 161 T N 0.038 114.257 114.554 -0.559 0.000 2.900 161 T HA 0.312 4.662 4.350 -0.000 0.000 0.303 161 T C -0.828 173.634 174.700 -0.395 0.000 1.142 161 T CA -1.064 60.650 62.100 -0.644 0.000 1.007 161 T CB 2.200 70.858 68.868 -0.350 0.000 1.156 161 T HN 0.596 nan 8.240 nan 0.000 0.490 162 K N 1.609 121.890 120.400 -0.198 0.000 2.448 162 K HA 0.407 4.727 4.320 -0.000 0.000 0.278 162 K C -0.808 175.786 176.600 -0.009 0.000 1.009 162 K CA -0.176 56.181 56.287 0.117 0.000 0.995 162 K CB 0.600 33.232 32.500 0.219 0.000 0.917 162 K HN 0.608 nan 8.250 nan 0.000 0.481 163 D N 3.518 123.922 120.400 0.006 0.000 2.726 163 D HA 0.208 4.848 4.640 -0.000 0.000 0.203 163 D C -0.716 175.580 176.300 -0.006 0.000 1.297 163 D CA -0.493 53.497 54.000 -0.017 0.000 0.863 163 D CB 0.983 41.763 40.800 -0.035 0.000 1.669 163 D HN 0.629 nan 8.370 nan 0.000 0.561 169 G N 0.712 109.524 108.800 0.021 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 -1.063 173.869 174.900 0.054 0.000 1.042 169 G CA 0.448 45.570 45.100 0.035 0.000 1.397 169 G HN 1.016 nan 8.290 nan 0.000 0.611 170 V N 0.179 120.123 119.914 0.050 0.000 3.167 170 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 170 V C -0.281 175.805 176.094 -0.014 0.000 1.207 170 V CA -0.377 61.951 62.300 0.046 0.000 1.059 170 V CB 1.774 33.660 31.823 0.104 0.000 1.079 170 V HN 0.707 nan 8.190 nan 0.000 0.446 171 S N 1.356 117.013 115.700 -0.071 0.000 2.411 171 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 171 S C -0.566 173.978 174.600 -0.093 0.000 1.115 171 S CA -0.405 57.746 58.200 -0.082 0.000 1.071 171 S CB -0.346 62.788 63.200 -0.109 0.000 0.967 171 S HN 0.476 nan 8.310 nan 0.000 0.488 172 I N 4.910 125.448 120.570 -0.054 0.000 2.361 172 I HA 0.322 4.492 4.170 -0.000 0.000 0.282 172 I C -0.105 175.993 176.117 -0.032 0.000 1.075 172 I CA -0.621 60.653 61.300 -0.043 0.000 1.205 172 I CB 0.804 38.793 38.000 -0.018 0.000 1.406 172 I HN 0.430 nan 8.210 nan 0.000 0.481 173 K N 6.005 126.381 120.400 -0.040 0.000 2.207 173 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 173 K C -0.251 176.353 176.600 0.008 0.000 0.941 173 K CA -0.693 55.583 56.287 -0.019 0.000 0.825 173 K CB 1.398 33.880 32.500 -0.030 0.000 1.119 173 K HN 0.347 nan 8.250 nan 0.000 0.430 174 R N 4.901 125.415 120.500 0.023 0.000 2.248 174 R HA 0.137 4.477 4.340 -0.000 0.000 0.328 174 R C -0.279 176.070 176.300 0.082 0.000 1.067 174 R CA -0.678 55.450 56.100 0.047 0.000 0.924 174 R CB 0.235 30.556 30.300 0.035 0.000 1.013 174 R HN 0.630 nan 8.270 nan 0.000 0.454 175 L N 6.943 128.253 121.223 0.144 0.000 2.613 175 L HA -0.006 4.334 4.340 -0.000 0.000 0.304 175 L C -2.052 174.915 176.870 0.162 0.000 1.266 175 L CA -0.584 54.387 54.840 0.217 0.000 0.868 175 L CB -0.109 42.196 42.059 0.411 0.000 1.111 175 L HN 0.643 nan 8.230 nan 0.000 0.515 176 P HA 0.188 nan 4.420 nan 0.000 0.290 176 P C -1.125 176.201 177.300 0.043 0.000 1.276 176 P CA -0.464 62.675 63.100 0.065 0.000 0.808 176 P CB 0.719 32.441 31.700 0.037 0.000 0.966 177 T N 2.207 116.782 114.554 0.035 0.000 2.733 177 T HA 0.119 4.469 4.350 -0.000 0.000 0.294 177 T C 1.050 175.736 174.700 -0.022 0.000 0.956 177 T CA -0.313 61.787 62.100 -0.000 0.000 0.987 177 T CB 0.274 69.165 68.868 0.037 0.000 0.920 177 T HN 0.452 nan 8.240 nan 0.000 0.470 178 E N 3.142 123.304 120.200 -0.063 0.000 2.321 178 E HA 0.113 4.463 4.350 -0.000 0.000 0.189 178 E C -0.033 176.554 176.600 -0.021 0.000 1.125 178 E CA -0.220 56.156 56.400 -0.041 0.000 1.005 178 E CB -0.080 29.586 29.700 -0.056 0.000 1.140 178 E HN 0.232 nan 8.360 nan 0.000 0.457 179 L N 1.741 122.954 121.223 -0.016 0.000 2.417 179 L HA 0.234 4.574 4.340 -0.000 0.000 0.259 179 L C -1.194 175.682 176.870 0.010 0.000 1.023 179 L CA -0.349 54.486 54.840 -0.007 0.000 0.901 179 L CB 1.580 43.615 42.059 -0.040 0.000 1.227 179 L HN 0.136 nan 8.230 nan 0.000 0.454 180 Q N 4.701 124.506 119.800 0.007 0.000 2.506 180 Q HA 0.448 4.788 4.340 -0.000 0.000 0.242 180 Q C -0.781 175.197 176.000 -0.036 0.000 1.060 180 Q CA -0.439 55.370 55.803 0.010 0.000 0.826 180 Q CB 0.576 29.309 28.738 -0.007 0.000 1.169 180 Q HN 0.612 nan 8.270 nan 0.000 0.521 181 R N 3.973 124.426 120.500 -0.078 0.000 2.721 181 R HA 0.198 4.538 4.340 -0.000 0.000 0.272 181 R C 0.329 176.436 176.300 -0.322 0.000 1.721 181 R CA -0.179 55.770 56.100 -0.252 0.000 1.325 181 R CB 0.486 30.530 30.300 -0.427 0.000 1.271 181 R HN 0.562 nan 8.270 nan 0.000 0.556 182 K N 1.558 121.882 120.400 -0.126 0.000 2.097 182 K HA -0.307 4.013 4.320 -0.000 0.000 0.223 182 K C 1.366 178.009 176.600 0.072 0.000 1.049 182 K CA 2.776 59.044 56.287 -0.030 0.000 0.956 182 K CB -0.521 31.954 32.500 -0.041 0.000 0.746 182 K HN 0.564 nan 8.250 nan 0.000 0.461 183 F N 0.858 120.833 119.950 0.041 0.000 2.271 183 F HA -0.143 4.384 4.527 -0.000 0.000 0.302 183 F C 1.614 177.407 175.800 -0.012 0.000 1.063 183 F CA 1.053 59.061 58.000 0.015 0.000 1.362 183 F CB -0.932 38.014 39.000 -0.090 0.000 1.060 183 F HN -0.045 nan 8.300 nan 0.000 0.521 184 L N -0.953 120.022 121.223 -0.414 0.000 2.353 184 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 184 L C 1.269 177.876 176.870 -0.438 0.000 1.133 184 L CA 0.892 55.431 54.840 -0.503 0.000 0.798 184 L CB -0.761 40.752 42.059 -0.911 0.000 0.922 184 L HN 0.162 nan 8.230 nan 0.000 0.445 185 F N -1.431 118.446 119.950 -0.120 0.000 2.660 185 F HA 0.173 4.700 4.527 0.000 0.000 0.302 185 F C 0.668 176.475 175.800 0.012 0.000 1.103 185 F CA -0.510 57.449 58.000 -0.068 0.000 1.340 185 F CB -0.118 38.832 39.000 -0.084 0.000 1.048 185 F HN -0.083 nan 8.300 nan 0.000 0.551 186 D N 0.177 120.713 120.400 0.227 0.000 2.391 186 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 186 D C 0.754 177.175 176.300 0.201 0.000 1.069 186 D CA -0.303 53.819 54.000 0.203 0.000 0.831 186 D CB 1.290 42.222 40.800 0.219 0.000 1.204 186 D HN -0.079 nan 8.370 nan 0.000 0.503 187 D N 2.893 123.376 120.400 0.138 0.000 2.154 187 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 187 D C 2.118 178.494 176.300 0.126 0.000 1.003 187 D CA 1.197 55.261 54.000 0.106 0.000 0.849 187 D CB -0.362 40.482 40.800 0.073 0.000 0.942 187 D HN 0.285 nan 8.370 nan 0.000 0.446 188 V N 0.884 120.888 119.914 0.150 0.000 2.252 188 V HA -0.351 3.769 4.120 -0.000 0.000 0.255 188 V C 2.257 178.485 176.094 0.223 0.000 1.071 188 V CA 2.187 64.589 62.300 0.171 0.000 1.050 188 V CB -0.888 31.046 31.823 0.185 0.000 0.654 188 V HN 0.165 nan 8.190 nan 0.000 0.448 189 Y N 0.420 120.841 120.300 0.202 0.000 2.049 189 Y HA -0.272 4.278 4.550 0.000 0.000 0.277 189 Y C 2.320 178.223 175.900 0.005 0.000 1.143 189 Y CA 2.072 60.247 58.100 0.124 0.000 1.115 189 Y CB -0.703 37.852 38.460 0.159 0.000 0.975 189 Y HN 0.193 nan 8.280 nan 0.000 0.487 190 L N 0.852 122.056 121.223 -0.032 0.000 2.013 190 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 190 L C 2.144 178.794 176.870 -0.366 0.000 1.073 190 L CA 2.589 57.213 54.840 -0.359 0.000 0.753 190 L CB -1.353 40.635 42.059 -0.118 0.000 0.890 190 L HN 0.414 nan 8.230 nan 0.000 0.432 191 D N -0.432 119.877 120.400 -0.151 0.000 2.087 191 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 191 D C 2.172 178.419 176.300 -0.088 0.000 0.993 191 D CA 1.580 55.521 54.000 -0.099 0.000 0.828 191 D CB -0.008 40.782 40.800 -0.018 0.000 0.968 191 D HN 0.368 nan 8.370 nan 0.000 0.448 192 K N 0.195 120.558 120.400 -0.062 0.000 2.026 192 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 192 K C 2.121 178.663 176.600 -0.096 0.000 1.048 192 K CA 1.051 57.319 56.287 -0.032 0.000 0.929 192 K CB -0.151 32.377 32.500 0.046 0.000 0.713 192 K HN 0.194 nan 8.250 nan 0.000 0.439 193 E N 0.616 120.653 120.200 -0.271 0.000 2.401 193 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 193 E C 1.647 178.184 176.600 -0.105 0.000 1.023 193 E CA 0.426 56.649 56.400 -0.296 0.000 0.859 193 E CB 0.056 29.331 29.700 -0.708 0.000 0.780 193 E HN 0.316 nan 8.360 nan 0.000 0.523 194 I N 0.600 121.118 120.570 -0.086 0.000 2.406 194 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 194 I C 1.893 178.096 176.117 0.144 0.000 1.122 194 I CA 0.787 62.193 61.300 0.178 0.000 1.431 194 I CB -0.065 38.002 38.000 0.112 0.000 1.087 194 I HN 0.089 nan 8.210 nan 0.000 0.424 195 E N 0.797 121.037 120.200 0.067 0.000 2.333 195 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 195 E C 1.585 178.222 176.600 0.061 0.000 1.007 195 E CA 0.499 56.936 56.400 0.061 0.000 0.845 195 E CB 0.077 29.805 29.700 0.047 0.000 0.766 195 E HN 0.235 nan 8.360 nan 0.000 0.507 196 K N 0.603 121.047 120.400 0.073 0.000 2.555 196 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 196 K C 0.259 176.899 176.600 0.067 0.000 1.032 196 K CA 0.323 56.653 56.287 0.072 0.000 1.004 196 K CB 0.268 32.819 32.500 0.084 0.000 0.804 196 K HN -0.025 nan 8.250 nan 0.000 0.496 197 V N -0.369 119.585 119.914 0.066 0.000 3.126 197 V HA 0.305 4.425 4.120 -0.000 0.000 0.314 197 V C -0.186 175.901 176.094 -0.012 0.000 1.138 197 V CA -0.875 61.426 62.300 0.002 0.000 1.034 197 V CB 2.276 34.054 31.823 -0.074 0.000 1.075 197 V HN -0.125 nan 8.190 nan 0.000 0.442 198 T N 2.951 117.481 114.554 -0.041 0.000 2.864 198 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 198 T C -0.510 174.149 174.700 -0.069 0.000 1.011 198 T CA -0.036 62.044 62.100 -0.032 0.000 0.975 198 T CB 0.439 69.302 68.868 -0.008 0.000 0.962 198 T HN 0.355 nan 8.240 nan 0.000 0.448 199 I N 2.823 123.352 120.570 -0.069 0.000 2.498 199 I HA 0.572 4.742 4.170 -0.000 0.000 0.301 199 I C 0.240 176.327 176.117 -0.051 0.000 0.984 199 I CA -0.657 60.591 61.300 -0.087 0.000 1.204 199 I CB 1.557 39.502 38.000 -0.090 0.000 1.362 199 I HN 0.541 nan 8.210 nan 0.000 0.471 200 E N 4.549 124.720 120.200 -0.048 0.000 2.343 200 E HA 0.487 4.837 4.350 -0.000 0.000 0.286 200 E C -1.402 175.190 176.600 -0.013 0.000 0.915 200 E CA -0.796 55.588 56.400 -0.027 0.000 0.784 200 E CB 1.887 31.571 29.700 -0.026 0.000 1.251 200 E HN 0.721 nan 8.360 nan 0.000 0.407 201 A N 4.026 126.847 122.820 0.001 0.000 2.555 201 A HA 0.157 4.477 4.320 -0.000 0.000 0.233 201 A C 0.441 178.042 177.584 0.029 0.000 1.060 201 A CA -0.015 52.038 52.037 0.026 0.000 0.759 201 A CB 0.289 19.308 19.000 0.031 0.000 0.995 201 A HN 0.580 nan 8.150 nan 0.000 0.506 202 R N 0.724 121.256 120.500 0.052 0.000 2.726 202 R HA 0.145 4.485 4.340 -0.000 0.000 0.272 202 R C 1.221 177.537 176.300 0.027 0.000 1.097 202 R CA -0.219 55.902 56.100 0.036 0.000 1.198 202 R CB 0.216 30.543 30.300 0.045 0.000 1.114 202 R HN 0.818 nan 8.270 nan 0.000 0.550 203 K N 0.125 120.533 120.400 0.013 0.000 2.283 203 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 203 K C 1.175 177.781 176.600 0.010 0.000 1.048 203 K CA 1.569 57.860 56.287 0.007 0.000 0.948 203 K CB 0.163 32.663 32.500 -0.001 0.000 0.742 203 K HN 0.540 nan 8.250 nan 0.000 0.458 204 S N 0.351 116.058 115.700 0.011 0.000 2.593 204 S HA 0.075 4.545 4.470 -0.000 0.000 0.236 204 S C -0.268 174.339 174.600 0.011 0.000 0.991 204 S CA -0.558 57.645 58.200 0.005 0.000 0.963 204 S CB -0.352 62.843 63.200 -0.007 0.000 0.865 204 S HN 0.380 nan 8.310 nan 0.000 0.488 205 N N -0.809 117.915 118.700 0.040 0.000 3.951 205 N HA 0.251 4.991 4.740 -0.000 0.000 0.222 205 N C -3.159 172.442 175.510 0.152 0.000 1.352 205 N CA -1.047 52.055 53.050 0.087 0.000 0.852 205 N CB -0.027 38.486 38.487 0.044 0.000 1.444 205 N HN -0.137 nan 8.380 nan 0.000 0.473 206 P HA 0.003 nan 4.420 nan 0.000 0.237 206 P C -0.494 176.900 177.300 0.158 0.000 1.178 206 P CA 0.677 63.865 63.100 0.147 0.000 0.766 206 P CB -0.151 31.605 31.700 0.093 0.000 0.876 207 Y N 3.669 123.975 120.300 0.009 0.000 2.650 207 Y HA 0.097 4.647 4.550 -0.000 0.000 0.342 207 Y C -1.290 174.611 175.900 0.002 0.000 1.110 207 Y CA -3.043 55.064 58.100 0.010 0.000 1.438 207 Y CB -0.935 37.536 38.460 0.018 0.000 1.181 207 Y HN 0.107 nan 8.280 nan 0.000 0.526 208 P HA -0.063 nan 4.420 nan 0.000 0.265 208 P C -0.802 176.510 177.300 0.019 0.000 1.187 208 P CA 0.160 63.270 63.100 0.017 0.000 0.766 208 P CB 0.918 32.602 31.700 -0.027 0.000 0.820 209 Q N 1.409 121.196 119.800 -0.022 0.000 2.377 209 Q HA 0.451 4.791 4.340 -0.000 0.000 0.279 209 Q C -0.754 175.175 176.000 -0.119 0.000 1.049 209 Q CA -0.874 54.899 55.803 -0.049 0.000 0.825 209 Q CB 1.594 30.336 28.738 0.006 0.000 1.401 209 Q HN 0.297 nan 8.270 nan 0.000 0.404 210 I N 1.158 121.590 120.570 -0.231 0.000 2.587 210 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 210 I C 1.047 177.154 176.117 -0.016 0.000 1.134 210 I CA 0.759 61.899 61.300 -0.266 0.000 1.410 210 I CB 0.975 38.546 38.000 -0.715 0.000 1.392 210 I HN 0.648 nan 8.210 nan 0.000 0.545 211 S N 4.450 120.142 115.700 -0.014 0.000 2.371 211 S HA 0.175 4.645 4.470 -0.000 0.000 0.219 211 S C 0.616 175.248 174.600 0.053 0.000 1.040 211 S CA 0.667 58.862 58.200 -0.009 0.000 0.958 211 S CB 0.223 63.405 63.200 -0.030 0.000 0.860 211 S HN 0.624 nan 8.310 nan 0.000 0.487 212 E N 0.868 121.141 120.200 0.122 0.000 2.275 212 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 212 E C -1.669 175.042 176.600 0.186 0.000 0.882 212 E CA -0.239 56.278 56.400 0.196 0.000 0.758 212 E CB 1.847 31.588 29.700 0.068 0.000 1.195 212 E HN 0.186 nan 8.360 nan 0.000 0.419 213 S N 1.123 117.003 115.700 0.300 0.000 2.789 213 S HA 0.223 4.693 4.470 -0.000 0.000 0.286 213 S C -0.505 174.116 174.600 0.035 0.000 1.153 213 S CA -0.652 57.546 58.200 -0.003 0.000 1.084 213 S CB 0.294 63.237 63.200 -0.428 0.000 1.036 213 S HN 0.339 nan 8.310 nan 0.000 0.484 214 S N 5.592 121.314 115.700 0.038 0.000 4.120 214 S HA 0.394 4.864 4.470 -0.000 0.000 0.196 214 S C -0.069 174.543 174.600 0.019 0.000 1.447 214 S CA -0.631 57.591 58.200 0.036 0.000 0.939 214 S CB -0.710 62.515 63.200 0.043 0.000 1.496 214 S HN 0.721 nan 8.310 nan 0.000 0.460 215 L N 3.116 124.316 121.223 -0.037 0.000 2.287 215 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 215 L C -0.503 176.281 176.870 -0.143 0.000 1.022 215 L CA -0.622 54.185 54.840 -0.055 0.000 0.814 215 L CB 1.329 43.315 42.059 -0.122 0.000 1.217 215 L HN 0.466 nan 8.230 nan 0.000 0.420 216 L N 1.861 123.088 121.223 0.006 0.000 2.301 216 L HA 0.417 4.757 4.340 -0.000 0.000 0.264 216 L C 0.334 177.341 176.870 0.229 0.000 1.016 216 L CA -0.731 54.131 54.840 0.037 0.000 0.821 216 L CB 1.789 43.919 42.059 0.119 0.000 1.346 216 L HN 0.393 nan 8.230 nan 0.000 0.429 217 F N 0.253 120.348 119.950 0.243 0.000 2.134 217 F HA -0.127 4.400 4.527 0.000 0.000 0.299 217 F C 2.286 178.324 175.800 0.398 0.000 1.097 217 F CA 1.247 59.508 58.000 0.434 0.000 1.264 217 F CB -0.303 38.806 39.000 0.180 0.000 1.001 217 F HN 0.466 nan 8.300 nan 0.000 0.479 218 K N 0.376 121.026 120.400 0.417 0.000 2.071 218 K HA -0.286 4.034 4.320 -0.000 0.000 0.217 218 K C 1.649 178.390 176.600 0.235 0.000 1.054 218 K CA 2.070 58.514 56.287 0.262 0.000 0.937 218 K CB -0.788 31.818 32.500 0.177 0.000 0.719 218 K HN 0.288 nan 8.250 nan 0.000 0.454 219 D N 0.591 121.123 120.400 0.220 0.000 2.204 219 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 219 D C 1.910 178.238 176.300 0.046 0.000 1.006 219 D CA 1.943 56.031 54.000 0.147 0.000 0.855 219 D CB -0.446 40.441 40.800 0.145 0.000 0.946 219 D HN 0.342 nan 8.370 nan 0.000 0.448 220 A N 0.945 123.757 122.820 -0.013 0.000 1.986 220 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 220 A C 2.532 179.989 177.584 -0.212 0.000 1.171 220 A CA 1.098 52.904 52.037 -0.386 0.000 0.640 220 A CB -0.852 17.794 19.000 -0.590 0.000 0.811 220 A HN 0.260 nan 8.150 nan 0.000 0.451 221 L N -0.328 120.940 121.223 0.074 0.000 2.021 221 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 221 L C 2.212 179.245 176.870 0.272 0.000 1.074 221 L CA 1.857 56.812 54.840 0.193 0.000 0.760 221 L CB -1.026 41.153 42.059 0.199 0.000 0.889 221 L HN 0.354 nan 8.230 nan 0.000 0.433 222 D N -0.440 120.118 120.400 0.264 0.000 2.133 222 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 222 D C 1.932 178.310 176.300 0.129 0.000 0.997 222 D CA 1.669 55.797 54.000 0.213 0.000 0.840 222 D CB -0.369 40.547 40.800 0.192 0.000 0.947 222 D HN 0.406 nan 8.370 nan 0.000 0.452 223 Y N -0.027 120.179 120.300 -0.156 0.000 2.578 223 Y HA 0.146 4.696 4.550 -0.000 0.000 0.297 223 Y C 1.364 177.228 175.900 -0.060 0.000 1.176 223 Y CA 0.143 58.136 58.100 -0.178 0.000 1.315 223 Y CB -0.661 37.498 38.460 -0.500 0.000 1.031 223 Y HN -0.049 nan 8.280 nan 0.000 0.524 224 M N -0.658 119.016 119.600 0.124 0.000 2.792 224 M HA 0.357 4.837 4.480 -0.000 0.000 0.294 224 M C -0.374 175.956 176.300 0.050 0.000 1.215 224 M CA -0.703 54.669 55.300 0.120 0.000 0.883 224 M CB 1.569 34.263 32.600 0.157 0.000 1.620 224 M HN -0.121 nan 8.290 nan 0.000 0.511 225 E N 0.355 120.556 120.200 0.002 0.000 2.171 225 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 225 E C -0.299 176.133 176.600 -0.281 0.000 0.916 225 E CA -0.419 55.907 56.400 -0.123 0.000 0.774 225 E CB 1.724 31.384 29.700 -0.066 0.000 1.128 225 E HN 0.478 nan 8.360 nan 0.000 0.403 226 K N 0.672 120.738 120.400 -0.557 0.000 2.442 226 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 226 K C 1.159 177.611 176.600 -0.247 0.000 1.045 226 K CA 1.145 56.965 56.287 -0.778 0.000 0.937 226 K CB -0.060 32.095 32.500 -0.576 0.000 0.757 226 K HN 0.369 nan 8.250 nan 0.000 0.474 227 T N 0.320 114.805 114.554 -0.114 0.000 3.037 227 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 227 T C 0.756 175.483 174.700 0.046 0.000 1.073 227 T CA 0.050 62.139 62.100 -0.019 0.000 1.091 227 T CB 0.211 69.063 68.868 -0.027 0.000 0.935 227 T HN 0.256 nan 8.240 nan 0.000 0.488 228 S N 2.021 117.763 115.700 0.069 0.000 2.585 228 S HA 0.172 4.642 4.470 -0.000 0.000 0.273 228 S C 1.698 176.403 174.600 0.175 0.000 1.339 228 S CA -0.187 58.078 58.200 0.108 0.000 1.028 228 S CB 1.172 64.433 63.200 0.101 0.000 0.906 228 S HN 0.384 nan 8.310 nan 0.000 0.528 229 S N 0.602 116.391 115.700 0.149 0.000 2.419 229 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 229 S C 0.990 175.723 174.600 0.223 0.000 1.016 229 S CA 1.197 59.502 58.200 0.174 0.000 0.974 229 S CB -0.643 62.635 63.200 0.130 0.000 0.786 229 S HN 0.703 nan 8.310 nan 0.000 0.492 230 D N 0.982 121.514 120.400 0.219 0.000 2.087 230 D HA -0.124 4.516 4.640 -0.000 0.000 0.192 230 D C 1.599 178.139 176.300 0.402 0.000 0.993 230 D CA 1.546 55.723 54.000 0.296 0.000 0.828 230 D CB -0.831 40.079 40.800 0.185 0.000 0.968 230 D HN 0.521 nan 8.370 nan 0.000 0.448 231 Y N 1.922 122.342 120.300 0.202 0.000 2.181 231 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 231 Y C 1.921 178.005 175.900 0.305 0.000 1.179 231 Y CA 1.690 59.926 58.100 0.226 0.000 1.179 231 Y CB -0.226 38.327 38.460 0.154 0.000 0.973 231 Y HN -0.014 nan 8.280 nan 0.000 0.519 232 N N 0.215 119.146 118.700 0.385 0.000 2.051 232 N HA -0.207 4.533 4.740 -0.000 0.000 0.192 232 N C 1.985 177.656 175.510 0.268 0.000 1.049 232 N CA 1.532 54.827 53.050 0.408 0.000 0.845 232 N CB -1.014 37.738 38.487 0.442 0.000 1.031 232 N HN 0.434 nan 8.380 nan 0.000 0.425 233 L N 0.182 121.535 121.223 0.217 0.000 2.021 233 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 233 L C 2.059 178.871 176.870 -0.096 0.000 1.074 233 L CA 1.755 56.599 54.840 0.007 0.000 0.760 233 L CB -0.477 41.507 42.059 -0.124 0.000 0.889 233 L HN 0.215 nan 8.230 nan 0.000 0.433 234 W N -0.068 121.213 121.300 -0.031 0.000 2.413 234 W HA -0.120 4.540 4.660 -0.000 0.000 0.315 234 W C 2.778 179.219 176.519 -0.130 0.000 1.186 234 W CA 1.482 58.858 57.345 0.053 0.000 1.326 234 W CB -0.769 28.768 29.460 0.129 0.000 1.153 234 W HN 0.023 nan 8.180 nan 0.000 0.489 235 K N 0.622 120.991 120.400 -0.052 0.000 2.127 235 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 235 K C 1.908 178.290 176.600 -0.362 0.000 1.047 235 K CA 1.688 57.832 56.287 -0.238 0.000 0.927 235 K CB -0.968 31.344 32.500 -0.313 0.000 0.716 235 K HN 0.093 nan 8.250 nan 0.000 0.450 236 L N 0.324 121.268 121.223 -0.465 0.000 1.976 236 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 236 L C 1.977 178.427 176.870 -0.700 0.000 1.071 236 L CA 2.209 56.556 54.840 -0.822 0.000 0.746 236 L CB -1.023 40.591 42.059 -0.742 0.000 0.890 236 L HN 0.238 nan 8.230 nan 0.000 0.432 237 S N -0.959 114.370 115.700 -0.618 0.000 2.365 237 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 237 S C 2.101 176.294 174.600 -0.678 0.000 1.039 237 S CA 1.592 59.324 58.200 -0.780 0.000 1.033 237 S CB -0.840 61.382 63.200 -1.629 0.000 0.887 237 S HN 0.630 nan 8.310 nan 0.000 0.447 238 S N 0.649 116.057 115.700 -0.488 0.000 2.440 238 S HA -0.069 4.401 4.470 -0.000 0.000 0.240 238 S C 1.578 176.067 174.600 -0.186 0.000 1.014 238 S CA 0.924 59.050 58.200 -0.123 0.000 0.980 238 S CB -0.446 62.768 63.200 0.022 0.000 0.775 238 S HN 0.471 nan 8.310 nan 0.000 0.499 239 I N 0.195 120.545 120.570 -0.367 0.000 2.556 239 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 239 I C 1.978 177.784 176.117 -0.519 0.000 1.105 239 I CA 0.631 61.695 61.300 -0.393 0.000 1.436 239 I CB -0.247 37.461 38.000 -0.486 0.000 1.139 239 I HN 0.253 nan 8.210 nan 0.000 0.438 240 L N -0.292 120.449 121.223 -0.803 0.000 2.141 240 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 240 L C 2.027 178.237 176.870 -1.101 0.000 1.094 240 L CA 1.612 55.683 54.840 -1.281 0.000 0.763 240 L CB -0.362 40.584 42.059 -1.854 0.000 0.908 240 L HN 0.200 nan 8.230 nan 0.000 0.437 241 F N -1.980 117.795 119.950 -0.292 0.000 2.557 241 F HA 0.141 4.668 4.527 0.000 0.000 0.278 241 F C 1.016 176.813 175.800 -0.005 0.000 1.051 241 F CA -0.850 57.105 58.000 -0.075 0.000 1.357 241 F CB -0.053 38.936 39.000 -0.018 0.000 1.104 241 F HN -0.170 nan 8.300 nan 0.000 0.654 242 D N 3.714 124.225 120.400 0.184 0.000 2.478 242 D HA 0.014 4.654 4.640 -0.000 0.000 0.234 242 D C -2.156 174.188 176.300 0.074 0.000 1.154 242 D CA -0.400 53.690 54.000 0.149 0.000 0.874 242 D CB 0.115 41.002 40.800 0.144 0.000 1.198 242 D HN 0.018 nan 8.370 nan 0.000 0.455 243 P HA 0.055 nan 4.420 nan 0.000 0.281 243 P C -0.374 176.949 177.300 0.038 0.000 1.252 243 P CA -0.377 62.753 63.100 0.051 0.000 0.778 243 P CB 0.859 32.591 31.700 0.053 0.000 0.895 244 V N 2.112 122.045 119.914 0.032 0.000 2.834 244 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 244 V C 0.872 176.991 176.094 0.042 0.000 1.066 244 V CA -0.291 62.029 62.300 0.032 0.000 1.052 244 V CB 0.899 32.744 31.823 0.038 0.000 1.021 244 V HN 0.794 nan 8.190 nan 0.000 0.480 245 S N 2.372 118.093 115.700 0.035 0.000 2.779 245 S HA 0.471 4.941 4.470 -0.000 0.000 0.293 245 S C -1.198 173.416 174.600 0.024 0.000 1.150 245 S CA -0.645 57.575 58.200 0.033 0.000 1.057 245 S CB 0.760 63.960 63.200 -0.001 0.000 1.021 245 S HN 0.692 nan 8.310 nan 0.000 0.485 246 Y N 6.177 126.469 120.300 -0.012 0.000 2.436 246 Y HA 0.394 4.944 4.550 -0.000 0.000 0.336 246 Y C -1.151 174.704 175.900 -0.075 0.000 1.049 246 Y CA -1.521 56.572 58.100 -0.011 0.000 1.294 246 Y CB 1.071 39.551 38.460 0.033 0.000 1.179 246 Y HN 0.603 nan 8.280 nan 0.000 0.520 247 P HA -0.106 nan 4.420 nan 0.000 0.234 247 P C -1.140 175.630 177.300 -0.884 0.000 1.167 247 P CA 1.251 63.857 63.100 -0.823 0.000 0.763 247 P CB 0.116 31.188 31.700 -1.048 0.000 0.835 248 Y N -0.992 119.281 120.300 -0.044 0.000 2.536 248 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 248 Y C 0.946 177.016 175.900 0.285 0.000 1.000 248 Y CA -1.316 56.903 58.100 0.198 0.000 1.051 248 Y CB 1.604 40.229 38.460 0.274 0.000 1.259 248 Y HN -0.416 nan 8.280 nan 0.000 0.468 249 K N 2.025 122.614 120.400 0.314 0.000 2.243 249 K HA 0.167 4.487 4.320 -0.000 0.000 0.232 249 K C -0.854 175.834 176.600 0.147 0.000 1.237 249 K CA 0.129 56.528 56.287 0.187 0.000 1.161 249 K CB -0.476 32.099 32.500 0.124 0.000 1.505 249 K HN 0.679 nan 8.250 nan 0.000 0.271 250 T N 2.442 117.072 114.554 0.126 0.000 2.806 250 T HA 0.063 4.413 4.350 -0.000 0.000 0.290 250 T C 0.355 175.061 174.700 0.010 0.000 0.966 250 T CA -0.599 61.520 62.100 0.032 0.000 1.060 250 T CB 1.343 70.166 68.868 -0.076 0.000 0.927 250 T HN 0.426 nan 8.240 nan 0.000 0.485 251 D N 1.393 121.796 120.400 0.005 0.000 2.103 251 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 251 D C 1.103 177.394 176.300 -0.014 0.000 0.978 251 D CA 0.521 54.522 54.000 0.001 0.000 0.829 251 D CB 0.009 40.810 40.800 0.003 0.000 0.981 251 D HN 0.423 nan 8.370 nan 0.000 0.464 252 N N 1.741 120.426 118.700 -0.026 0.000 2.418 252 N HA -0.129 4.611 4.740 -0.000 0.000 0.277 252 N C 0.210 175.694 175.510 -0.042 0.000 1.317 252 N CA 0.386 53.416 53.050 -0.033 0.000 0.922 252 N CB 0.614 39.077 38.487 -0.039 0.000 1.194 252 N HN 0.093 nan 8.380 nan 0.000 0.485 253 D N 3.053 123.435 120.400 -0.030 0.000 2.312 253 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 253 D C 0.886 177.166 176.300 -0.033 0.000 0.964 253 D CA 0.824 54.807 54.000 -0.028 0.000 0.877 253 D CB 0.554 41.344 40.800 -0.016 0.000 0.924 253 D HN 0.686 nan 8.370 nan 0.000 0.515 254 Q N -0.410 119.369 119.800 -0.035 0.000 2.230 254 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 254 Q C 2.207 178.180 176.000 -0.045 0.000 0.963 254 Q CA 0.448 56.230 55.803 -0.035 0.000 0.866 254 Q CB 0.544 29.263 28.738 -0.032 0.000 0.931 254 Q HN 0.132 nan 8.270 nan 0.000 0.452 255 V N 1.040 120.918 119.914 -0.060 0.000 2.283 255 V HA -0.218 3.902 4.120 -0.000 0.000 0.239 255 V C 2.240 178.267 176.094 -0.111 0.000 1.035 255 V CA 1.709 63.957 62.300 -0.087 0.000 1.018 255 V CB -0.407 31.352 31.823 -0.106 0.000 0.658 255 V HN 0.272 nan 8.190 nan 0.000 0.459 256 K N -0.440 119.882 120.400 -0.130 0.000 2.059 256 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 256 K C 2.162 178.728 176.600 -0.057 0.000 1.050 256 K CA 2.084 58.291 56.287 -0.132 0.000 0.927 256 K CB -0.213 32.239 32.500 -0.080 0.000 0.714 256 K HN 0.218 nan 8.250 nan 0.000 0.447 257 M N -0.016 119.563 119.600 -0.036 0.000 2.279 257 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 257 M C 2.225 178.518 176.300 -0.013 0.000 1.062 257 M CA 1.443 56.734 55.300 -0.015 0.000 1.099 257 M CB -0.746 31.846 32.600 -0.014 0.000 1.394 257 M HN 0.357 nan 8.290 nan 0.000 0.426 258 A N -0.302 122.501 122.820 -0.028 0.000 1.975 258 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 258 A C 2.228 179.805 177.584 -0.012 0.000 1.170 258 A CA 0.470 52.493 52.037 -0.022 0.000 0.656 258 A CB -0.379 18.601 19.000 -0.034 0.000 0.821 258 A HN 0.389 nan 8.150 nan 0.000 0.449 259 L N -0.252 120.957 121.223 -0.023 0.000 1.961 259 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 259 L C 2.552 179.456 176.870 0.057 0.000 1.075 259 L CA 1.425 56.272 54.840 0.011 0.000 0.749 259 L CB -0.835 41.212 42.059 -0.021 0.000 0.890 259 L HN 0.373 nan 8.230 nan 0.000 0.433 260 L N 0.167 121.429 121.223 0.064 0.000 2.051 260 L HA -0.289 4.051 4.340 -0.000 0.000 0.214 260 L C 2.668 179.570 176.870 0.054 0.000 1.076 260 L CA 1.735 56.618 54.840 0.071 0.000 0.758 260 L CB -0.921 41.175 42.059 0.061 0.000 0.890 260 L HN 0.337 nan 8.230 nan 0.000 0.433 261 K N 1.376 121.801 120.400 0.042 0.000 2.059 261 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 261 K C 2.052 178.694 176.600 0.070 0.000 1.050 261 K CA 2.215 58.529 56.287 0.047 0.000 0.927 261 K CB -0.272 32.245 32.500 0.029 0.000 0.714 261 K HN 0.139 nan 8.250 nan 0.000 0.447 262 K N 0.362 120.797 120.400 0.059 0.000 2.044 262 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 262 K C 2.179 178.840 176.600 0.102 0.000 1.049 262 K CA 1.402 57.732 56.287 0.071 0.000 0.945 262 K CB -0.215 32.296 32.500 0.018 0.000 0.724 262 K HN 0.390 nan 8.250 nan 0.000 0.440 263 E N 0.658 120.908 120.200 0.084 0.000 2.108 263 E HA -0.334 4.016 4.350 -0.000 0.000 0.203 263 E C 2.073 178.708 176.600 0.057 0.000 1.022 263 E CA 1.822 58.269 56.400 0.078 0.000 0.823 263 E CB -0.113 29.636 29.700 0.083 0.000 0.744 263 E HN 0.260 nan 8.360 nan 0.000 0.456 264 R N -0.414 120.112 120.500 0.042 0.000 2.120 264 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 264 R C 2.646 178.940 176.300 -0.010 0.000 1.123 264 R CA 1.652 57.744 56.100 -0.013 0.000 0.975 264 R CB -0.375 29.907 30.300 -0.030 0.000 0.866 264 R HN 0.387 nan 8.270 nan 0.000 0.446 265 H N 0.361 119.413 119.070 -0.029 0.000 2.256 265 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 265 H C 1.954 177.268 175.328 -0.023 0.000 1.071 265 H CA 2.241 58.274 56.048 -0.025 0.000 1.280 265 H CB -0.471 29.287 29.762 -0.007 0.000 1.370 265 H HN 0.356 nan 8.280 nan 0.000 0.490 266 C N 1.817 121.261 119.300 0.241 0.000 2.386 266 C HA -0.133 4.327 4.460 -0.000 0.000 0.279 266 C C 2.909 177.935 174.990 0.061 0.000 1.208 266 C CA 0.709 59.823 59.018 0.159 0.000 1.747 266 C CB -1.056 26.751 27.740 0.112 0.000 2.046 266 C HN 0.574 nan 8.230 nan 0.000 0.453 267 R N 0.418 120.938 120.500 0.034 0.000 2.190 267 R HA -0.243 4.097 4.340 -0.000 0.000 0.255 267 R C 2.043 178.332 176.300 -0.017 0.000 1.143 267 R CA 2.026 58.128 56.100 0.002 0.000 0.965 267 R CB -1.218 29.059 30.300 -0.038 0.000 0.889 267 R HN 0.704 nan 8.270 nan 0.000 0.448 268 L N 0.295 121.466 121.223 -0.087 0.000 2.049 268 L HA -0.135 4.205 4.340 -0.000 0.000 0.203 268 L C 2.584 179.480 176.870 0.043 0.000 1.074 268 L CA 2.136 56.913 54.840 -0.105 0.000 0.749 268 L CB -0.593 41.317 42.059 -0.248 0.000 0.907 268 L HN 0.324 nan 8.230 nan 0.000 0.439 269 T N -3.476 111.056 114.554 -0.037 0.000 2.684 269 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 269 T C 1.952 176.690 174.700 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 67.935 68.868 -0.035 0.000 0.863 269 T HN 0.360 nan 8.240 nan 0.000 0.436 270 S N 0.453 116.198 115.700 0.074 0.000 2.420 270 S HA -0.099 4.371 4.470 -0.000 0.000 0.237 270 S C 1.356 176.035 174.600 0.133 0.000 1.023 270 S CA 1.417 59.666 58.200 0.081 0.000 0.991 270 S CB -0.598 62.649 63.200 0.080 0.000 0.792 270 S HN 0.784 nan 8.310 nan 0.000 0.488 271 W N 2.203 123.478 121.300 -0.041 0.000 2.418 271 W HA 0.013 4.673 4.660 0.000 0.000 0.319 271 W C 1.654 178.149 176.519 -0.039 0.000 1.183 271 W CA 0.935 58.263 57.345 -0.029 0.000 1.327 271 W CB -0.570 28.870 29.460 -0.033 0.000 1.163 271 W HN 0.158 nan 8.180 nan 0.000 0.479 272 I N 0.914 121.605 120.570 0.202 0.000 2.381 272 I HA -0.348 3.822 4.170 -0.000 0.000 0.255 272 I C 2.031 178.009 176.117 -0.231 0.000 1.140 272 I CA 1.280 62.487 61.300 -0.156 0.000 1.404 272 I CB -1.219 36.787 38.000 0.009 0.000 1.075 272 I HN -0.079 nan 8.210 nan 0.000 0.433 273 V N 0.296 120.135 119.914 -0.125 0.000 2.407 273 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 273 V C 2.462 178.454 176.094 -0.169 0.000 1.055 273 V CA 2.214 64.436 62.300 -0.130 0.000 1.049 273 V CB -0.492 31.287 31.823 -0.073 0.000 0.662 273 V HN 0.408 nan 8.190 nan 0.000 0.455 274 S N -0.980 114.601 115.700 -0.198 0.000 2.436 274 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 274 S C 1.922 176.347 174.600 -0.293 0.000 1.014 274 S CA 0.638 58.712 58.200 -0.209 0.000 0.950 274 S CB -0.137 62.961 63.200 -0.169 0.000 0.784 274 S HN 0.571 nan 8.310 nan 0.000 0.504 275 Q N 0.476 120.003 119.800 -0.454 0.000 2.311 275 Q HA 0.213 4.553 4.340 -0.000 0.000 0.203 275 Q C 1.462 177.278 176.000 -0.308 0.000 0.954 275 Q CA 0.747 56.268 55.803 -0.471 0.000 0.885 275 Q CB -0.054 28.219 28.738 -0.776 0.000 0.963 275 Q HN 0.545 nan 8.270 nan 0.000 0.471 276 I N -0.286 120.123 120.570 -0.269 0.000 4.018 276 I HA 0.087 4.257 4.170 -0.000 0.000 0.337 276 I C 1.799 177.826 176.117 -0.150 0.000 1.327 276 I CA 0.051 61.234 61.300 -0.195 0.000 1.100 276 I CB 0.137 38.019 38.000 -0.197 0.000 1.025 276 I HN 0.064 nan 8.210 nan 0.000 0.396 277 G N 3.284 111.990 108.800 -0.157 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 -0.199 174.637 174.900 -0.107 0.000 1.218 277 G CA 0.990 46.010 45.100 -0.133 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 1.514 178.777 177.300 -0.060 0.000 1.163 278 P CA 1.845 64.903 63.100 -0.070 0.000 0.889 278 P CB -0.155 31.508 31.700 -0.062 0.000 0.790 279 E N -0.601 119.561 120.200 -0.063 0.000 2.068 279 E HA -0.204 4.146 4.350 -0.000 0.000 0.207 279 E C 2.095 178.683 176.600 -0.019 0.000 1.032 279 E CA 1.503 57.877 56.400 -0.042 0.000 0.839 279 E CB -0.237 29.435 29.700 -0.046 0.000 0.758 279 E HN 0.081 nan 8.360 nan 0.000 0.457 280 I N 0.616 121.170 120.570 -0.027 0.000 2.270 280 I HA -0.158 4.012 4.170 -0.000 0.000 0.239 280 I C 2.327 178.422 176.117 -0.036 0.000 1.080 280 I CA 1.012 62.310 61.300 -0.004 0.000 1.383 280 I CB -1.236 36.734 38.000 -0.050 0.000 1.097 280 I HN 0.221 nan 8.210 nan 0.000 0.420 281 E N 0.763 120.909 120.200 -0.089 0.000 2.095 281 E HA -0.330 4.020 4.350 -0.000 0.000 0.212 281 E C 2.086 178.665 176.600 -0.035 0.000 1.044 281 E CA 2.147 58.489 56.400 -0.097 0.000 0.857 281 E CB -0.268 29.371 29.700 -0.101 0.000 0.764 281 E HN 0.447 nan 8.360 nan 0.000 0.462 282 E N 1.190 121.374 120.200 -0.028 0.000 2.072 282 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 282 E C 1.936 178.538 176.600 0.003 0.000 0.985 282 E CA 1.098 57.492 56.400 -0.011 0.000 0.801 282 E CB -0.067 29.622 29.700 -0.019 0.000 0.750 282 E HN 0.071 nan 8.360 nan 0.000 0.452 283 K N 0.399 120.802 120.400 0.005 0.000 2.519 283 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 283 K C 1.875 178.508 176.600 0.054 0.000 1.041 283 K CA 0.483 56.781 56.287 0.018 0.000 0.954 283 K CB -0.007 32.505 32.500 0.021 0.000 0.774 283 K HN 0.217 nan 8.250 nan 0.000 0.480 284 I N 0.166 120.774 120.570 0.063 0.000 2.867 284 I HA -0.109 4.061 4.170 -0.000 0.000 0.265 284 I C 1.844 178.012 176.117 0.086 0.000 1.162 284 I CA 0.263 61.626 61.300 0.106 0.000 1.471 284 I CB 0.006 38.102 38.000 0.160 0.000 1.123 284 I HN 0.100 nan 8.210 nan 0.000 0.440 285 R N 0.988 121.524 120.500 0.059 0.000 2.170 285 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 285 R C 1.002 177.325 176.300 0.038 0.000 1.145 285 R CA 1.137 57.264 56.100 0.045 0.000 0.984 285 R CB -0.635 29.682 30.300 0.028 0.000 0.869 285 R HN 0.323 nan 8.270 nan 0.000 0.455 286 N N 1.158 119.879 118.700 0.036 0.000 2.485 286 N HA -0.043 4.697 4.740 -0.000 0.000 0.199 286 N C -0.443 175.089 175.510 0.038 0.000 1.236 286 N CA 0.283 53.350 53.050 0.029 0.000 0.852 286 N CB 0.096 38.594 38.487 0.018 0.000 1.018 286 N HN 0.194 nan 8.380 nan 0.000 0.457 287 S N -0.399 115.330 115.700 0.047 0.000 2.515 287 S HA 0.166 4.636 4.470 -0.000 0.000 0.285 287 S C 1.000 175.621 174.600 0.036 0.000 1.265 287 S CA -0.423 57.807 58.200 0.049 0.000 1.079 287 S CB 0.768 63.999 63.200 0.052 0.000 0.877 287 S HN 0.287 nan 8.310 nan 0.000 0.493 288 S N 0.739 116.461 115.700 0.037 0.000 2.893 288 S HA 0.300 4.770 4.470 -0.000 0.000 0.258 288 S C -0.210 174.408 174.600 0.031 0.000 1.034 288 S CA -0.635 57.583 58.200 0.029 0.000 1.167 288 S CB -0.265 62.950 63.200 0.026 0.000 1.137 288 S HN 0.719 nan 8.310 nan 0.000 0.650 289 N N 1.363 120.086 118.700 0.037 0.000 2.699 289 N HA 0.249 4.989 4.740 -0.000 0.000 0.271 289 N C 0.086 175.621 175.510 0.040 0.000 1.216 289 N CA -0.285 52.788 53.050 0.038 0.000 0.844 289 N CB 1.514 40.028 38.487 0.045 0.000 1.462 289 N HN 0.144 nan 8.380 nan 0.000 0.555 290 E N 2.157 122.372 120.200 0.025 0.000 2.130 290 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 290 E C 1.270 177.879 176.600 0.015 0.000 0.998 290 E CA 1.307 57.712 56.400 0.009 0.000 0.806 290 E CB 0.208 29.904 29.700 -0.006 0.000 0.738 290 E HN 0.656 nan 8.360 nan 0.000 0.459 291 I N 0.997 121.585 120.570 0.030 0.000 2.226 291 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 291 I C 2.654 178.812 176.117 0.069 0.000 1.100 291 I CA 1.187 62.508 61.300 0.035 0.000 1.374 291 I CB -0.251 37.773 38.000 0.039 0.000 1.057 291 I HN 0.155 nan 8.210 nan 0.000 0.413 292 E N 0.748 121.000 120.200 0.087 0.000 2.106 292 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 292 E C 2.189 178.898 176.600 0.181 0.000 0.984 292 E CA 1.043 57.535 56.400 0.154 0.000 0.806 292 E CB 0.060 29.841 29.700 0.136 0.000 0.750 292 E HN 0.514 nan 8.360 nan 0.000 0.458 293 Q N 0.204 120.073 119.800 0.114 0.000 2.096 293 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 293 Q C 2.343 178.407 176.000 0.107 0.000 0.982 293 Q CA 1.585 57.452 55.803 0.108 0.000 0.850 293 Q CB -0.075 28.677 28.738 0.024 0.000 0.901 293 Q HN 0.442 nan 8.270 nan 0.000 0.422 294 I N -0.057 120.541 120.570 0.046 0.000 2.113 294 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 294 I C 2.235 178.432 176.117 0.133 0.000 1.070 294 I CA 1.054 62.371 61.300 0.028 0.000 1.332 294 I CB -0.547 37.446 38.000 -0.012 0.000 1.044 294 I HN 0.182 nan 8.210 nan 0.000 0.402 295 F N 2.052 121.994 119.950 -0.014 0.000 2.184 295 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 295 F C 2.179 177.985 175.800 0.011 0.000 1.076 295 F CA 1.579 59.557 58.000 -0.036 0.000 1.295 295 F CB -0.432 38.539 39.000 -0.049 0.000 1.026 295 F HN -0.056 nan 8.300 nan 0.000 0.494 296 L N -1.592 119.623 121.223 -0.013 0.000 2.056 296 L HA -0.241 4.098 4.340 -0.000 0.000 0.207 296 L C 2.338 179.190 176.870 -0.030 0.000 1.078 296 L CA 1.194 55.982 54.840 -0.087 0.000 0.749 296 L CB -1.036 41.092 42.059 0.115 0.000 0.901 296 L HN 0.081 nan 8.230 nan 0.000 0.433 297 Y N 0.283 120.528 120.300 -0.091 0.000 2.333 297 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 297 Y C 2.405 178.259 175.900 -0.076 0.000 1.144 297 Y CA 1.031 59.091 58.100 -0.066 0.000 1.228 297 Y CB -0.422 38.016 38.460 -0.035 0.000 0.985 297 Y HN 0.087 nan 8.280 nan 0.000 0.542 298 L N -1.141 120.104 121.223 0.035 0.000 2.056 298 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 298 L C 2.265 179.132 176.870 -0.005 0.000 1.078 298 L CA 0.982 55.829 54.840 0.011 0.000 0.749 298 L CB -0.691 41.329 42.059 -0.066 0.000 0.901 298 L HN 0.192 nan 8.230 nan 0.000 0.433 299 L N -0.128 120.972 121.223 -0.206 0.000 2.450 299 L HA -0.204 4.136 4.340 -0.000 0.000 0.225 299 L C 1.590 178.369 176.870 -0.152 0.000 1.145 299 L CA 0.868 55.563 54.840 -0.242 0.000 0.801 299 L CB -0.010 41.774 42.059 -0.458 0.000 0.924 299 L HN 0.332 nan 8.230 nan 0.000 0.447 300 L N -1.181 119.966 121.223 -0.126 0.000 2.818 300 L HA 0.155 4.495 4.340 -0.000 0.000 0.243 300 L C 0.639 177.465 176.870 -0.074 0.000 1.185 300 L CA -0.217 54.545 54.840 -0.129 0.000 0.988 300 L CB -0.269 41.673 42.059 -0.194 0.000 1.292 300 L HN 0.276 nan 8.230 nan 0.000 0.519 301 N N 1.473 120.163 118.700 -0.017 0.000 2.725 301 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 301 N C -0.039 175.488 175.510 0.027 0.000 1.103 301 N CA 0.620 53.684 53.050 0.022 0.000 0.707 301 N CB -0.852 37.621 38.487 -0.024 0.000 1.043 301 N HN 0.336 nan 8.380 nan 0.000 0.553 302 D N 0.081 120.498 120.400 0.028 0.000 2.514 302 D HA 0.251 4.891 4.640 -0.000 0.000 0.267 302 D C 1.132 177.494 176.300 0.103 0.000 1.165 302 D CA -0.341 53.687 54.000 0.046 0.000 0.958 302 D CB 0.354 41.149 40.800 -0.008 0.000 0.992 302 D HN 0.100 nan 8.370 nan 0.000 0.506 303 V N 2.068 122.029 119.914 0.078 0.000 2.307 303 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 303 V C 2.549 178.673 176.094 0.049 0.000 1.045 303 V CA 1.023 63.360 62.300 0.060 0.000 1.024 303 V CB -0.141 31.710 31.823 0.046 0.000 0.651 303 V HN 0.371 nan 8.190 nan 0.000 0.449 304 V N 0.140 120.084 119.914 0.050 0.000 2.250 304 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 304 V C 2.568 178.691 176.094 0.048 0.000 1.060 304 V CA 2.478 64.801 62.300 0.038 0.000 1.030 304 V CB -0.788 31.058 31.823 0.039 0.000 0.643 304 V HN 0.488 nan 8.190 nan 0.000 0.445 305 R N -0.381 120.188 120.500 0.114 0.000 2.115 305 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 305 R C 2.405 178.698 176.300 -0.012 0.000 1.100 305 R CA 1.147 57.319 56.100 0.121 0.000 0.980 305 R CB -0.506 30.023 30.300 0.380 0.000 0.875 305 R HN 0.545 nan 8.270 nan 0.000 0.445 306 A N 0.562 123.433 122.820 0.084 0.000 1.933 306 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 306 A C 2.181 179.722 177.584 -0.072 0.000 1.175 306 A CA 1.921 53.952 52.037 -0.010 0.000 0.628 306 A CB -0.476 18.566 19.000 0.071 0.000 0.814 306 A HN 0.308 nan 8.150 nan 0.000 0.444 307 S N -0.584 115.088 115.700 -0.047 0.000 2.335 307 S HA -0.162 4.308 4.470 -0.000 0.000 0.217 307 S C 2.049 176.607 174.600 -0.069 0.000 1.032 307 S CA 1.591 59.753 58.200 -0.063 0.000 0.985 307 S CB -0.346 62.825 63.200 -0.049 0.000 0.896 307 S HN 0.559 nan 8.310 nan 0.000 0.445 308 K N 0.325 120.689 120.400 -0.060 0.000 2.052 308 K HA -0.195 4.125 4.320 -0.000 0.000 0.215 308 K C 2.094 178.643 176.600 -0.084 0.000 1.053 308 K CA 1.830 58.081 56.287 -0.060 0.000 0.934 308 K CB -0.627 31.842 32.500 -0.050 0.000 0.717 308 K HN 0.324 nan 8.250 nan 0.000 0.450 309 L N 0.918 122.059 121.223 -0.136 0.000 2.013 309 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 309 L C 2.261 179.073 176.870 -0.096 0.000 1.073 309 L CA 2.057 56.807 54.840 -0.151 0.000 0.753 309 L CB -0.704 41.203 42.059 -0.253 0.000 0.890 309 L HN 0.219 nan 8.230 nan 0.000 0.432 310 A N -0.359 122.407 122.820 -0.091 0.000 1.892 310 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 310 A C 2.258 179.821 177.584 -0.036 0.000 1.188 310 A CA 2.444 54.440 52.037 -0.068 0.000 0.631 310 A CB -0.969 17.977 19.000 -0.091 0.000 0.822 310 A HN 0.526 nan 8.150 nan 0.000 0.447 311 I N -0.918 119.630 120.570 -0.037 0.000 2.202 311 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 311 I C 2.472 178.581 176.117 -0.013 0.000 1.091 311 I CA 1.683 62.973 61.300 -0.016 0.000 1.368 311 I CB -0.356 37.632 38.000 -0.021 0.000 1.058 311 I HN 0.503 nan 8.210 nan 0.000 0.410 312 E N 0.884 121.068 120.200 -0.026 0.000 2.401 312 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 312 E C 1.688 178.279 176.600 -0.016 0.000 1.023 312 E CA 1.212 57.598 56.400 -0.023 0.000 0.859 312 E CB 0.114 29.793 29.700 -0.034 0.000 0.780 312 E HN 0.516 nan 8.360 nan 0.000 0.523 313 S N -0.360 115.332 115.700 -0.012 0.000 2.554 313 S HA 0.174 4.644 4.470 -0.000 0.000 0.226 313 S C 0.506 175.117 174.600 0.018 0.000 0.980 313 S CA -0.003 58.197 58.200 -0.001 0.000 0.939 313 S CB 0.328 63.526 63.200 -0.004 0.000 0.832 313 S HN 0.223 nan 8.310 nan 0.000 0.486 314 K N 1.389 121.802 120.400 0.022 0.000 3.161 314 K HA -0.117 4.203 4.320 -0.000 0.000 0.270 314 K C -1.062 175.580 176.600 0.071 0.000 1.115 314 K CA 0.745 57.054 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 -0.687 118.068 118.700 0.091 0.000 2.622 315 N HA 0.165 4.905 4.740 -0.000 0.000 0.304 315 N C 0.995 176.606 175.510 0.168 0.000 1.844 315 N CA 0.451 53.610 53.050 0.181 0.000 0.886 315 N CB 1.018 39.574 38.487 0.115 0.000 1.366 315 N HN 0.364 nan 8.380 nan 0.000 0.491 316 G N 1.146 110.055 108.800 0.182 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 1.379 176.350 174.900 0.119 0.000 1.168 316 G CA 1.205 46.374 45.100 0.116 0.000 0.771 316 G HN 0.558 nan 8.290 nan 0.000 0.551 317 H N 1.055 120.136 119.070 0.019 0.000 2.444 317 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 317 H C 2.324 177.651 175.328 -0.002 0.000 1.125 317 H CA 1.516 57.584 56.048 0.034 0.000 1.230 317 H CB -1.082 28.734 29.762 0.089 0.000 1.361 317 H HN 0.384 nan 8.280 nan 0.000 0.508 318 L N 0.249 121.134 121.223 -0.563 0.000 2.027 318 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 318 L C 2.894 179.615 176.870 -0.248 0.000 1.074 318 L CA 1.359 55.919 54.840 -0.468 0.000 0.745 318 L CB -0.685 41.102 42.059 -0.454 0.000 0.898 318 L HN 0.280 nan 8.230 nan 0.000 0.433 319 S N -0.430 115.170 115.700 -0.167 0.000 2.440 319 S HA -0.149 4.321 4.470 -0.000 0.000 0.240 319 S C 1.855 176.370 174.600 -0.143 0.000 1.014 319 S CA 1.051 59.176 58.200 -0.125 0.000 0.980 319 S CB -0.125 63.026 63.200 -0.081 0.000 0.775 319 S HN 0.198 nan 8.310 nan 0.000 0.499 320 V N 1.933 121.765 119.914 -0.138 0.000 2.273 320 V HA -0.096 4.024 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 1.707 63.900 62.300 -0.179 0.000 1.013 320 V CB -0.700 31.078 31.823 -0.074 0.000 0.652 320 V HN 0.475 nan 8.190 nan 0.000 0.452 321 L N -0.304 120.839 121.223 -0.133 0.000 1.989 321 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 321 L C 2.478 179.281 176.870 -0.111 0.000 1.071 321 L CA 1.887 56.683 54.840 -0.073 0.000 0.749 321 L CB -0.927 41.008 42.059 -0.207 0.000 0.890 321 L HN 0.219 nan 8.230 nan 0.000 0.431 322 I N 0.151 120.621 120.570 -0.167 0.000 2.290 322 I HA -0.382 3.788 4.170 -0.000 0.000 0.253 322 I C 2.958 179.013 176.117 -0.102 0.000 1.112 322 I CA 1.676 62.895 61.300 -0.134 0.000 1.377 322 I CB -0.270 37.653 38.000 -0.129 0.000 1.060 322 I HN 0.368 nan 8.210 nan 0.000 0.428 323 S N 0.122 115.719 115.700 -0.171 0.000 2.356 323 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 323 S C 2.087 176.604 174.600 -0.139 0.000 1.032 323 S CA 1.368 59.441 58.200 -0.211 0.000 1.005 323 S CB -0.418 62.546 63.200 -0.393 0.000 0.867 323 S HN 0.494 nan 8.310 nan 0.000 0.449 324 Y N 0.608 120.894 120.300 -0.023 0.000 2.314 324 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 324 Y C 2.315 178.211 175.900 -0.007 0.000 1.129 324 Y CA 0.408 58.501 58.100 -0.012 0.000 1.201 324 Y CB -0.242 38.211 38.460 -0.012 0.000 0.999 324 Y HN 0.273 nan 8.280 nan 0.000 0.541 325 L N 0.675 121.970 121.223 0.120 0.000 2.030 325 L HA -0.274 4.066 4.340 -0.000 0.000 0.222 325 L C 2.397 179.346 176.870 0.131 0.000 1.082 325 L CA 2.366 57.248 54.840 0.071 0.000 0.785 325 L CB -1.192 40.850 42.059 -0.027 0.000 0.895 325 L HN 0.238 nan 8.230 nan 0.000 0.439 326 G N -1.884 106.986 108.800 0.118 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 0.930 175.881 174.900 0.084 0.000 1.115 326 G CA 0.905 46.071 45.100 0.109 0.000 0.757 326 G HN 0.513 nan 8.290 nan 0.000 0.560 327 S N -0.692 115.067 115.700 0.098 0.000 2.590 327 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 327 S C -0.105 174.529 174.600 0.057 0.000 1.136 327 S CA -0.666 57.577 58.200 0.072 0.000 1.030 327 S CB 0.901 64.157 63.200 0.093 0.000 1.195 327 S HN 0.214 nan 8.310 nan 0.000 0.506 328 N N 2.012 120.729 118.700 0.029 0.000 2.690 328 N HA 0.191 4.931 4.740 -0.000 0.000 0.255 328 N C -2.239 173.262 175.510 -0.014 0.000 1.195 328 N CA -0.061 52.997 53.050 0.014 0.000 0.790 328 N CB 0.720 39.212 38.487 0.009 0.000 1.216 328 N HN 0.526 nan 8.380 nan 0.000 0.528 329 D N 3.452 123.828 120.400 -0.039 0.000 2.425 329 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 329 D C -1.524 174.729 176.300 -0.079 0.000 1.080 329 D CA -1.786 52.160 54.000 -0.089 0.000 0.836 329 D CB 2.463 43.144 40.800 -0.199 0.000 1.125 329 D HN 0.237 nan 8.370 nan 0.000 0.525 330 P HA -0.173 nan 4.420 nan 0.000 0.216 330 P C 1.216 178.489 177.300 -0.044 0.000 1.150 330 P CA 0.787 63.866 63.100 -0.035 0.000 0.837 330 P CB 0.737 32.422 31.700 -0.025 0.000 0.786 331 R N -0.467 119.990 120.500 -0.071 0.000 2.154 331 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 331 R C 2.487 178.752 176.300 -0.058 0.000 1.121 331 R CA 1.812 57.870 56.100 -0.070 0.000 0.915 331 R CB -1.368 28.863 30.300 -0.114 0.000 0.856 331 R HN 0.156 nan 8.270 nan 0.000 0.431 332 I N 0.465 120.970 120.570 -0.108 0.000 2.069 332 I HA -0.325 3.845 4.170 -0.000 0.000 0.237 332 I C 2.588 178.710 176.117 0.008 0.000 1.053 332 I CA 1.557 62.824 61.300 -0.055 0.000 1.311 332 I CB -0.626 37.306 38.000 -0.113 0.000 1.030 332 I HN 0.143 nan 8.210 nan 0.000 0.398 333 R N 0.509 121.007 120.500 -0.004 0.000 2.196 333 R HA -0.294 4.046 4.340 -0.000 0.000 0.244 333 R C 2.112 178.427 176.300 0.026 0.000 1.121 333 R CA 2.592 58.703 56.100 0.017 0.000 0.930 333 R CB -0.538 29.767 30.300 0.009 0.000 0.890 333 R HN 0.442 nan 8.270 nan 0.000 0.435 334 D N 0.063 120.471 120.400 0.014 0.000 2.097 334 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 334 D C 1.925 178.242 176.300 0.029 0.000 0.989 334 D CA 1.210 55.220 54.000 0.017 0.000 0.827 334 D CB -0.312 40.493 40.800 0.009 0.000 0.966 334 D HN 0.178 nan 8.370 nan 0.000 0.456 335 L N 1.284 122.529 121.223 0.037 0.000 2.051 335 L HA -0.209 4.131 4.340 -0.000 0.000 0.214 335 L C 2.077 178.993 176.870 0.076 0.000 1.076 335 L CA 1.955 56.832 54.840 0.062 0.000 0.758 335 L CB -0.928 41.181 42.059 0.082 0.000 0.890 335 L HN -0.040 nan 8.230 nan 0.000 0.433 336 A N -0.766 122.112 122.820 0.097 0.000 1.821 336 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 336 A C 2.273 179.857 177.584 -0.001 0.000 1.214 336 A CA 1.619 53.725 52.037 0.114 0.000 0.608 336 A CB -1.018 18.080 19.000 0.163 0.000 0.862 336 A HN 0.545 nan 8.150 nan 0.000 0.448 337 E N -0.654 119.553 120.200 0.012 0.000 2.065 337 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 337 E C 1.967 178.557 176.600 -0.016 0.000 1.016 337 E CA 1.290 57.684 56.400 -0.011 0.000 0.818 337 E CB -0.193 29.510 29.700 0.006 0.000 0.749 337 E HN 0.389 nan 8.360 nan 0.000 0.453 338 L N 0.955 122.181 121.223 0.005 0.000 2.129 338 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 338 L C 2.393 179.285 176.870 0.036 0.000 1.087 338 L CA 1.693 56.544 54.840 0.017 0.000 0.757 338 L CB -1.107 40.966 42.059 0.024 0.000 0.896 338 L HN 0.333 nan 8.230 nan 0.000 0.434 339 Q N -1.034 118.784 119.800 0.030 0.000 2.020 339 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 339 Q C 2.286 178.357 176.000 0.118 0.000 0.974 339 Q CA 0.763 56.637 55.803 0.119 0.000 0.829 339 Q CB 0.021 28.794 28.738 0.058 0.000 0.894 339 Q HN 0.365 nan 8.270 nan 0.000 0.433 340 L N 1.184 122.292 121.223 -0.193 0.000 2.030 340 L HA -0.323 4.017 4.340 -0.000 0.000 0.222 340 L C 2.393 179.220 176.870 -0.072 0.000 1.082 340 L CA 2.042 56.726 54.840 -0.261 0.000 0.785 340 L CB -1.361 40.591 42.059 -0.178 0.000 0.895 340 L HN 0.430 nan 8.230 nan 0.000 0.439 341 Q N -0.674 119.106 119.800 -0.034 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 2.059 57.846 55.803 -0.026 0.000 0.858 341 Q CB -0.158 28.571 28.738 -0.014 0.000 0.905 341 Q HN 0.438 nan 8.270 nan 0.000 0.420 342 K N -0.014 120.450 120.400 0.107 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 1.265 57.614 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 1.116 122.360 121.300 -0.094 0.000 2.632 343 W HA -0.079 4.581 4.660 0.000 0.000 0.248 343 W C 2.016 178.477 176.519 -0.098 0.000 1.259 343 W CA 1.078 58.379 57.345 -0.074 0.000 1.288 343 W CB -0.389 29.049 29.460 -0.037 0.000 1.136 343 W HN 0.211 nan 8.180 nan 0.000 0.640 344 S N -2.483 113.251 115.700 0.057 0.000 2.556 344 S HA 0.112 4.582 4.470 -0.000 0.000 0.216 344 S C 0.638 175.229 174.600 -0.014 0.000 0.970 344 S CA -0.095 58.082 58.200 -0.038 0.000 0.912 344 S CB -0.255 62.865 63.200 -0.133 0.000 0.790 344 S HN -0.080 nan 8.310 nan 0.000 0.504 345 T N 2.250 116.801 114.554 -0.004 0.000 2.781 345 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 345 T C 1.320 176.006 174.700 -0.022 0.000 1.001 345 T CA 0.061 62.152 62.100 -0.016 0.000 0.950 345 T CB 0.674 69.530 68.868 -0.020 0.000 0.955 345 T HN 0.528 nan 8.240 nan 0.000 0.471 346 G N 3.732 112.523 108.800 -0.015 0.000 2.693 346 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 346 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 346 G C 0.703 175.590 174.900 -0.021 0.000 1.102 346 G CA 0.184 45.274 45.100 -0.018 0.000 0.694 346 G HN 1.093 nan 8.290 nan 0.000 0.531 347 G N -0.009 108.769 108.800 -0.036 0.000 3.058 347 G HA2 0.486 4.446 3.960 -0.000 0.000 0.316 347 G HA3 0.486 4.446 3.960 -0.000 0.000 0.316 347 G C 0.496 175.401 174.900 0.008 0.000 0.951 347 G CA 0.506 45.574 45.100 -0.053 0.000 1.535 347 G HN 1.466 nan 8.290 nan 0.000 0.500 348 C N 1.569 120.897 119.300 0.048 0.000 2.508 348 C HA 0.589 5.049 4.460 -0.000 0.000 0.330 348 C C 1.234 176.285 174.990 0.101 0.000 1.435 348 C CA -0.714 58.374 59.018 0.117 0.000 1.712 348 C CB -1.277 26.527 27.740 0.105 0.000 2.741 348 C HN 0.536 nan 8.230 nan 0.000 0.562 349 S N -0.441 115.305 115.700 0.077 0.000 2.711 349 S HA 0.511 4.981 4.470 -0.000 0.000 0.247 349 S C -0.139 174.510 174.600 0.083 0.000 1.079 349 S CA -0.303 57.932 58.200 0.059 0.000 1.050 349 S CB -0.139 63.069 63.200 0.012 0.000 0.885 349 S HN 0.511 nan 8.310 nan 0.000 0.498 350 I N 1.107 121.777 120.570 0.166 0.000 2.910 350 I HA 0.487 4.657 4.170 -0.000 0.000 0.310 350 I C 0.057 176.281 176.117 0.178 0.000 1.043 350 I CA -0.762 60.672 61.300 0.225 0.000 1.053 350 I CB 1.047 39.355 38.000 0.513 0.000 1.242 350 I HN 0.160 nan 8.210 nan 0.000 0.452 351 D N 2.510 123.000 120.400 0.150 0.000 2.472 351 D HA -0.052 4.588 4.640 -0.000 0.000 0.237 351 D C 0.992 177.303 176.300 0.018 0.000 1.141 351 D CA 0.338 54.384 54.000 0.077 0.000 0.875 351 D CB 1.305 42.145 40.800 0.066 0.000 1.192 351 D HN 0.481 nan 8.370 nan 0.000 0.450 352 K N 2.366 122.741 120.400 -0.042 0.000 2.283 352 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 352 K C 1.059 177.517 176.600 -0.237 0.000 1.048 352 K CA 0.787 56.982 56.287 -0.154 0.000 0.948 352 K CB 0.260 32.686 32.500 -0.123 0.000 0.742 352 K HN 0.301 nan 8.250 nan 0.000 0.458 353 N N 0.889 119.497 118.700 -0.153 0.000 2.207 353 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 353 N C 1.865 177.261 175.510 -0.191 0.000 1.020 353 N CA 1.095 54.022 53.050 -0.205 0.000 0.858 353 N CB -0.108 38.346 38.487 -0.056 0.000 0.991 353 N HN 0.228 nan 8.380 nan 0.000 0.427 354 I N 1.498 122.034 120.570 -0.056 0.000 2.286 354 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 354 I C 2.525 178.626 176.117 -0.027 0.000 1.115 354 I CA 0.940 62.253 61.300 0.021 0.000 1.392 354 I CB -0.384 37.749 38.000 0.221 0.000 1.065 354 I HN 0.154 nan 8.210 nan 0.000 0.418 355 S N 1.417 117.026 115.700 -0.151 0.000 2.335 355 S HA -0.199 4.271 4.470 -0.000 0.000 0.216 355 S C 1.972 176.372 174.600 -0.333 0.000 1.032 355 S CA 0.859 58.884 58.200 -0.291 0.000 1.000 355 S CB -0.607 62.326 63.200 -0.444 0.000 0.928 355 S HN 0.320 nan 8.310 nan 0.000 0.434 356 K N 1.057 121.159 120.400 -0.497 0.000 2.144 356 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 356 K C 2.103 178.400 176.600 -0.505 0.000 1.047 356 K CA 1.975 57.873 56.287 -0.649 0.000 0.927 356 K CB -0.644 31.121 32.500 -1.225 0.000 0.716 356 K HN 0.507 nan 8.250 nan 0.000 0.454 357 I N -0.591 119.736 120.570 -0.405 0.000 2.202 357 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 357 I C 1.977 177.930 176.117 -0.272 0.000 1.091 357 I CA 1.344 62.478 61.300 -0.277 0.000 1.368 357 I CB -0.428 37.410 38.000 -0.270 0.000 1.058 357 I HN 0.124 nan 8.210 nan 0.000 0.410 358 Y N 1.348 121.506 120.300 -0.236 0.000 2.207 358 Y HA -0.309 4.241 4.550 -0.000 0.000 0.287 358 Y C 2.612 178.409 175.900 -0.172 0.000 1.156 358 Y CA 1.738 59.718 58.100 -0.199 0.000 1.182 358 Y CB -0.312 37.987 38.460 -0.268 0.000 0.979 358 Y HN 0.072 nan 8.280 nan 0.000 0.521 359 K N 1.046 121.418 120.400 -0.047 0.000 2.103 359 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 359 K C 1.532 178.084 176.600 -0.079 0.000 1.048 359 K CA 1.547 57.799 56.287 -0.058 0.000 0.930 359 K CB -0.725 31.710 32.500 -0.108 0.000 0.716 359 K HN 0.372 nan 8.250 nan 0.000 0.444 360 L N 0.370 121.508 121.223 -0.141 0.000 2.456 360 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 360 L C 1.916 178.698 176.870 -0.146 0.000 1.148 360 L CA 0.550 55.271 54.840 -0.198 0.000 0.825 360 L CB -0.288 41.503 42.059 -0.446 0.000 0.937 360 L HN 0.193 nan 8.230 nan 0.000 0.450 361 L N -1.218 119.950 121.223 -0.092 0.000 2.316 361 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 361 L C 2.793 179.673 176.870 0.016 0.000 1.070 361 L CA 0.796 55.618 54.840 -0.030 0.000 0.820 361 L CB -0.361 41.688 42.059 -0.017 0.000 0.992 361 L HN 0.296 nan 8.230 nan 0.000 0.466 362 S N -0.086 115.625 115.700 0.019 0.000 2.400 362 S HA -0.166 4.304 4.470 -0.000 0.000 0.234 362 S C 1.493 176.112 174.600 0.033 0.000 1.049 362 S CA 1.662 59.879 58.200 0.027 0.000 1.039 362 S CB -0.399 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 0.745 109.568 108.800 0.038 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 -0.000 174.930 174.900 0.052 0.000 2.200 363 G CA 0.031 45.164 45.100 0.055 0.000 1.552 363 G HN 1.579 nan 8.290 nan 0.000 0.498 364 S N 2.881 118.607 115.700 0.043 0.000 2.416 364 S HA 0.632 5.102 4.470 -0.000 0.000 0.287 364 S C -0.950 173.655 174.600 0.008 0.000 1.139 364 S CA -0.222 58.001 58.200 0.038 0.000 1.058 364 S CB 2.418 65.648 63.200 0.050 0.000 0.967 364 S HN 0.590 nan 8.310 nan 0.000 0.495 365 P HA 0.152 nan 4.420 nan 0.000 0.232 365 P C 0.818 178.043 177.300 -0.126 0.000 1.170 365 P CA 0.309 63.308 63.100 -0.168 0.000 0.824 365 P CB 0.054 31.545 31.700 -0.348 0.000 0.896 366 F N 1.706 121.722 119.950 0.110 0.000 2.387 366 F HA 0.048 4.575 4.527 -0.000 0.000 0.294 366 F C 1.794 177.652 175.800 0.096 0.000 1.093 366 F CA 0.275 58.355 58.000 0.132 0.000 1.420 366 F CB -0.109 38.923 39.000 0.054 0.000 1.086 366 F HN -0.050 nan 8.300 nan 0.000 0.531 367 E N 0.599 120.927 120.200 0.213 0.000 2.411 367 E HA 0.335 4.685 4.350 -0.000 0.000 0.228 367 E C 0.484 177.148 176.600 0.105 0.000 1.169 367 E CA -0.360 56.120 56.400 0.133 0.000 1.421 367 E CB -0.009 29.737 29.700 0.077 0.000 1.333 367 E HN 0.198 nan 8.360 nan 0.000 0.434 368 G N 0.355 109.229 108.800 0.123 0.000 2.613 368 G HA2 0.317 4.277 3.960 -0.000 0.000 0.303 368 G HA3 0.317 4.277 3.960 -0.000 0.000 0.303 368 G C 0.508 175.467 174.900 0.098 0.000 1.312 368 G CA -0.927 44.231 45.100 0.096 0.000 1.036 368 G HN 0.255 nan 8.290 nan 0.000 0.513 369 L N -1.146 120.121 121.223 0.074 0.000 2.552 369 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 369 L C 1.020 177.927 176.870 0.062 0.000 1.146 369 L CA 0.776 55.632 54.840 0.027 0.000 0.858 369 L CB -0.010 42.029 42.059 -0.033 0.000 0.969 369 L HN 0.444 nan 8.230 nan 0.000 0.451 370 F N -0.631 119.317 119.950 -0.003 0.000 2.790 370 F HA 0.155 4.682 4.527 -0.000 0.000 0.347 370 F C 1.127 176.932 175.800 0.009 0.000 1.252 370 F CA -0.736 57.257 58.000 -0.012 0.000 1.109 370 F CB 0.822 39.785 39.000 -0.062 0.000 1.205 370 F HN -0.093 nan 8.300 nan 0.000 0.510 371 S N 1.008 116.852 115.700 0.240 0.000 2.688 371 S HA -0.185 4.285 4.470 -0.000 0.000 0.324 371 S C 0.720 175.427 174.600 0.180 0.000 1.240 371 S CA 0.483 58.805 58.200 0.204 0.000 1.011 371 S CB 0.440 63.778 63.200 0.229 0.000 0.676 371 S HN 0.525 nan 8.310 nan 0.000 0.454 372 L N 3.441 124.834 121.223 0.283 0.000 2.766 372 L HA 0.234 4.574 4.340 -0.000 0.000 0.242 372 L C 1.953 179.140 176.870 0.528 0.000 1.136 372 L CA -0.104 54.935 54.840 0.333 0.000 0.933 372 L CB -0.138 42.062 42.059 0.235 0.000 1.241 372 L HN 0.683 nan 8.230 nan 0.000 0.522 373 K N 0.934 121.630 120.400 0.493 0.000 2.362 373 K HA -0.221 4.099 4.320 -0.000 0.000 0.202 373 K C 1.654 178.279 176.600 0.042 0.000 1.045 373 K CA 1.579 58.009 56.287 0.238 0.000 0.936 373 K CB -0.023 32.618 32.500 0.234 0.000 0.747 373 K HN 0.546 nan 8.250 nan 0.000 0.467 374 E N 1.144 121.419 120.200 0.126 0.000 2.204 374 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 374 E C 1.635 178.303 176.600 0.113 0.000 0.989 374 E CA 0.704 57.156 56.400 0.087 0.000 0.824 374 E CB -0.414 29.342 29.700 0.094 0.000 0.756 374 E HN 0.296 nan 8.360 nan 0.000 0.477 375 L N 1.153 122.498 121.223 0.204 0.000 2.450 375 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 375 L C 1.927 178.949 176.870 0.254 0.000 1.149 375 L CA 0.959 56.017 54.840 0.364 0.000 0.816 375 L CB -0.616 41.705 42.059 0.437 0.000 0.932 375 L HN 0.153 nan 8.230 nan 0.000 0.449 376 E N 0.018 120.222 120.200 0.007 0.000 2.396 376 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 376 E C 2.127 178.719 176.600 -0.013 0.000 1.023 376 E CA 0.874 57.226 56.400 -0.080 0.000 0.857 376 E CB 0.013 29.563 29.700 -0.250 0.000 0.775 376 E HN 0.447 nan 8.360 nan 0.000 0.525 377 S N 1.147 116.854 115.700 0.011 0.000 2.343 377 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 377 S C 1.485 176.042 174.600 -0.071 0.000 1.033 377 S CA 1.576 59.761 58.200 -0.025 0.000 1.014 377 S CB -0.030 63.157 63.200 -0.020 0.000 0.915 377 S HN 0.287 nan 8.310 nan 0.000 0.435 378 E N -0.634 119.466 120.200 -0.167 0.000 2.539 378 E HA 0.313 4.663 4.350 -0.000 0.000 0.215 378 E C -0.504 175.878 176.600 -0.363 0.000 0.965 378 E CA -0.123 56.097 56.400 -0.299 0.000 1.019 378 E CB 0.085 29.524 29.700 -0.436 0.000 1.059 378 E HN 0.358 nan 8.360 nan 0.000 0.496 379 F N 1.740 121.695 119.950 0.009 0.000 2.404 379 F HA 0.320 4.847 4.527 -0.000 0.000 0.339 379 F C 1.228 177.023 175.800 -0.009 0.000 1.105 379 F CA -1.216 56.783 58.000 -0.001 0.000 1.087 379 F CB 1.273 40.289 39.000 0.025 0.000 1.143 379 F HN -0.157 nan 8.300 nan 0.000 0.491 380 S N 4.805 120.592 115.700 0.144 0.000 2.572 380 S HA -0.120 4.350 4.470 -0.000 0.000 0.262 380 S C 1.273 175.893 174.600 0.033 0.000 1.375 380 S CA -0.292 57.932 58.200 0.040 0.000 0.996 380 S CB 0.364 63.469 63.200 -0.158 0.000 0.892 380 S HN 0.819 nan 8.310 nan 0.000 0.562 381 W N 1.604 122.927 121.300 0.039 0.000 2.436 381 W HA 0.053 4.713 4.660 0.000 0.000 0.284 381 W C 1.456 178.005 176.519 0.050 0.000 1.225 381 W CA 0.124 57.505 57.345 0.060 0.000 1.271 381 W CB -1.349 28.133 29.460 0.036 0.000 1.114 381 W HN 0.584 nan 8.180 nan 0.000 0.559 382 L N 1.257 121.687 121.223 -1.322 0.000 2.240 382 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 382 L C 2.617 179.145 176.870 -0.571 0.000 1.106 382 L CA 1.421 55.480 54.840 -1.301 0.000 0.793 382 L CB -1.033 40.027 42.059 -1.666 0.000 0.927 382 L HN 0.127 nan 8.230 nan 0.000 0.446 383 C N -0.996 118.095 119.300 -0.349 0.000 2.446 383 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 383 C C 2.679 177.629 174.990 -0.067 0.000 1.275 383 C CA 0.717 59.635 59.018 -0.167 0.000 1.727 383 C CB -0.862 26.863 27.740 -0.025 0.000 2.010 383 C HN 0.559 nan 8.230 nan 0.000 0.486 384 L N 0.380 121.642 121.223 0.065 0.000 1.976 384 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 384 L C 2.514 179.537 176.870 0.255 0.000 1.071 384 L CA 1.502 56.568 54.840 0.376 0.000 0.746 384 L CB -1.014 41.312 42.059 0.447 0.000 0.890 384 L HN 0.361 nan 8.230 nan 0.000 0.432 385 L N 0.726 121.795 121.223 -0.256 0.000 1.997 385 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 385 L C 2.186 178.869 176.870 -0.311 0.000 1.074 385 L CA 2.357 56.714 54.840 -0.804 0.000 0.763 385 L CB -0.921 40.737 42.059 -0.669 0.000 0.890 385 L HN 0.313 nan 8.230 nan 0.000 0.434 386 N N -0.918 117.653 118.700 -0.215 0.000 2.192 386 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 386 N C 1.774 177.204 175.510 -0.133 0.000 1.013 386 N CA 1.776 54.731 53.050 -0.158 0.000 0.863 386 N CB -0.300 38.091 38.487 -0.159 0.000 0.990 386 N HN 0.532 nan 8.380 nan 0.000 0.430 387 L N -0.604 120.609 121.223 -0.016 0.000 1.988 387 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 387 L C 2.000 178.875 176.870 0.009 0.000 1.071 387 L CA 1.558 56.409 54.840 0.018 0.000 0.744 387 L CB -0.890 41.269 42.059 0.167 0.000 0.893 387 L HN 0.255 nan 8.230 nan 0.000 0.433 388 T N 0.350 115.020 114.554 0.192 0.000 2.897 388 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 388 T C 1.792 176.535 174.700 0.071 0.000 1.084 388 T CA 1.127 63.348 62.100 0.201 0.000 1.123 388 T CB -0.190 68.937 68.868 0.431 0.000 0.865 388 T HN 0.213 nan 8.240 nan 0.000 0.496 389 L N -0.661 120.553 121.223 -0.015 0.000 2.446 389 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 389 L C 2.267 179.138 176.870 0.001 0.000 1.116 389 L CA 0.259 55.090 54.840 -0.016 0.000 0.844 389 L CB -0.153 41.843 42.059 -0.105 0.000 0.970 389 L HN 0.356 nan 8.230 nan 0.000 0.457 390 C N -1.766 117.415 119.300 -0.198 0.000 2.469 390 C HA 0.052 4.512 4.460 -0.000 0.000 0.309 390 C C 2.173 176.888 174.990 -0.458 0.000 1.385 390 C CA 0.022 58.788 59.018 -0.420 0.000 1.890 390 C CB -0.167 27.032 27.740 -0.902 0.000 2.245 390 C HN 0.464 nan 8.230 nan 0.000 0.530 391 Y N -0.191 120.127 120.300 0.030 0.000 2.430 391 Y HA 0.285 4.835 4.550 0.000 0.000 0.248 391 Y C 2.132 178.038 175.900 0.010 0.000 1.108 391 Y CA 0.375 58.479 58.100 0.007 0.000 1.264 391 Y CB -0.068 38.375 38.460 -0.028 0.000 1.172 391 Y HN 0.287 nan 8.280 nan 0.000 0.520 392 G N 0.584 109.441 108.800 0.095 0.000 3.496 392 G HA2 0.067 4.027 3.960 -0.000 0.000 0.273 392 G HA3 0.067 4.027 3.960 -0.000 0.000 0.273 392 G C -0.072 174.890 174.900 0.103 0.000 1.279 392 G CA -0.181 44.976 45.100 0.096 0.000 1.041 392 G HN 0.219 nan 8.290 nan 0.000 0.539 393 Q N 0.582 120.445 119.800 0.105 0.000 2.390 393 Q HA 0.349 4.689 4.340 -0.000 0.000 0.249 393 Q C -0.070 176.006 176.000 0.127 0.000 0.996 393 Q CA -0.449 55.426 55.803 0.120 0.000 0.899 393 Q CB 0.959 29.764 28.738 0.111 0.000 1.216 393 Q HN 0.295 nan 8.270 nan 0.000 0.465 394 I N 5.455 126.120 120.570 0.159 0.000 2.270 394 I HA 0.019 4.189 4.170 -0.000 0.000 0.300 394 I C -0.257 176.042 176.117 0.303 0.000 1.186 394 I CA 0.097 61.509 61.300 0.188 0.000 1.431 394 I CB -0.457 37.636 38.000 0.156 0.000 1.485 394 I HN 0.739 nan 8.210 nan 0.000 0.650 395 D N 3.693 124.184 120.400 0.152 0.000 3.665 395 D HA -0.187 4.453 4.640 -0.000 0.000 0.213 395 D C 0.193 176.504 176.300 0.019 0.000 1.444 395 D CA 0.593 54.613 54.000 0.032 0.000 1.120 395 D CB -0.135 40.593 40.800 -0.120 0.000 0.670 395 D HN 0.428 nan 8.370 nan 0.000 0.817 396 E N 0.251 120.380 120.200 -0.119 0.000 3.167 396 E HA 0.184 4.534 4.350 -0.000 0.000 0.210 396 E C -0.504 176.063 176.600 -0.055 0.000 1.004 396 E CA -0.178 56.187 56.400 -0.058 0.000 1.256 396 E CB -0.347 29.309 29.700 -0.074 0.000 1.193 396 E HN 0.291 nan 8.360 nan 0.000 0.448 397 Y N 1.472 121.784 120.300 0.019 0.000 2.426 397 Y HA -0.055 4.495 4.550 -0.000 0.000 0.344 397 Y C 1.637 177.549 175.900 0.020 0.000 1.256 397 Y CA -0.195 57.914 58.100 0.015 0.000 1.451 397 Y CB 0.348 38.818 38.460 0.015 0.000 1.342 397 Y HN -0.043 nan 8.280 nan 0.000 0.600 398 S N 1.919 117.725 115.700 0.177 0.000 2.558 398 S HA -0.077 4.393 4.470 -0.000 0.000 0.293 398 S C 1.000 175.657 174.600 0.095 0.000 1.292 398 S CA -0.675 57.581 58.200 0.093 0.000 1.063 398 S CB 0.402 63.627 63.200 0.042 0.000 0.831 398 S HN 0.741 nan 8.310 nan 0.000 0.499 399 L N 2.412 123.692 121.223 0.094 0.000 1.990 399 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 399 L C 2.365 179.290 176.870 0.092 0.000 1.072 399 L CA 2.202 57.114 54.840 0.119 0.000 0.755 399 L CB -1.032 41.112 42.059 0.141 0.000 0.889 399 L HN 0.851 nan 8.230 nan 0.000 0.432 400 E N -0.503 119.685 120.200 -0.021 0.000 2.086 400 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 400 E C 2.368 178.905 176.600 -0.105 0.000 1.027 400 E CA 1.968 58.200 56.400 -0.280 0.000 0.830 400 E CB -0.643 28.743 29.700 -0.524 0.000 0.751 400 E HN 0.622 nan 8.360 nan 0.000 0.456 401 S N -0.268 115.400 115.700 -0.053 0.000 2.399 401 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 401 S C 1.850 176.453 174.600 0.006 0.000 1.022 401 S CA 0.827 59.012 58.200 -0.025 0.000 0.983 401 S CB -0.190 63.005 63.200 -0.010 0.000 0.803 401 S HN 0.216 nan 8.310 nan 0.000 0.480 402 L N 1.969 123.223 121.223 0.051 0.000 1.961 402 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 402 L C 2.440 179.369 176.870 0.098 0.000 1.072 402 L CA 1.921 56.808 54.840 0.077 0.000 0.749 402 L CB -1.172 40.956 42.059 0.116 0.000 0.889 402 L HN 0.224 nan 8.230 nan 0.000 0.432 403 V N -0.145 119.849 119.914 0.132 0.000 2.250 403 V HA -0.402 3.718 4.120 -0.000 0.000 0.253 403 V C 2.730 178.930 176.094 0.176 0.000 1.065 403 V CA 2.142 64.557 62.300 0.192 0.000 1.039 403 V CB -0.906 31.090 31.823 0.288 0.000 0.647 403 V HN 0.595 nan 8.190 nan 0.000 0.446 404 Q N 0.162 120.031 119.800 0.115 0.000 2.197 404 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 404 Q C 2.601 178.633 176.000 0.054 0.000 0.984 404 Q CA 2.226 58.076 55.803 0.078 0.000 0.869 404 Q CB -0.577 28.174 28.738 0.022 0.000 0.906 404 Q HN 0.902 nan 8.270 nan 0.000 0.426 405 S N -1.388 114.337 115.700 0.041 0.000 2.383 405 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 405 S C 1.846 176.438 174.600 -0.013 0.000 1.026 405 S CA 1.401 59.602 58.200 0.001 0.000 0.981 405 S CB -0.537 62.660 63.200 -0.004 0.000 0.818 405 S HN 0.530 nan 8.310 nan 0.000 0.472 406 H N 1.564 120.599 119.070 -0.059 0.000 2.293 406 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 406 H C 1.779 176.994 175.328 -0.187 0.000 1.082 406 H CA 1.867 57.819 56.048 -0.160 0.000 1.308 406 H CB -0.535 29.191 29.762 -0.060 0.000 1.375 406 H HN 0.271 nan 8.280 nan 0.000 0.495 407 L N 0.893 122.171 121.223 0.092 0.000 2.137 407 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 407 L C 2.015 178.876 176.870 -0.014 0.000 1.085 407 L CA 1.848 56.734 54.840 0.077 0.000 0.760 407 L CB -0.626 41.505 42.059 0.120 0.000 0.893 407 L HN 0.469 nan 8.230 nan 0.000 0.434 408 D N -0.196 120.167 120.400 -0.060 0.000 2.097 408 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 408 D C 1.995 178.242 176.300 -0.088 0.000 0.984 408 D CA 1.161 55.125 54.000 -0.060 0.000 0.826 408 D CB -0.006 40.760 40.800 -0.057 0.000 0.973 408 D HN 0.432 nan 8.370 nan 0.000 0.460 409 K N 0.242 120.500 120.400 -0.236 0.000 2.228 409 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 409 K C 0.933 177.623 176.600 0.149 0.000 1.051 409 K CA 0.467 56.637 56.287 -0.196 0.000 0.960 409 K CB 0.054 32.251 32.500 -0.505 0.000 0.743 409 K HN 0.242 nan 8.250 nan 0.000 0.458 410 F N 0.706 120.532 119.950 -0.207 0.000 2.520 410 F HA 0.266 4.793 4.527 -0.000 0.000 0.322 410 F C 0.338 176.100 175.800 -0.064 0.000 1.103 410 F CA -1.399 56.504 58.000 -0.160 0.000 0.926 410 F CB 2.053 40.908 39.000 -0.241 0.000 1.154 410 F HN -0.234 nan 8.300 nan 0.000 0.453 411 S N 2.791 118.576 115.700 0.142 0.000 2.541 411 S HA 0.705 5.175 4.470 -0.000 0.000 0.283 411 S C -0.769 173.848 174.600 0.029 0.000 1.196 411 S CA -0.577 57.656 58.200 0.055 0.000 1.062 411 S CB 0.625 63.823 63.200 -0.003 0.000 1.009 411 S HN 0.392 nan 8.310 nan 0.000 0.502 412 L N 5.147 126.359 121.223 -0.018 0.000 2.330 412 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 412 L C -1.949 174.809 176.870 -0.187 0.000 1.013 412 L CA -1.931 52.834 54.840 -0.124 0.000 0.816 412 L CB 0.450 42.403 42.059 -0.177 0.000 1.287 412 L HN 0.482 nan 8.230 nan 0.000 0.435 413 P HA 0.063 nan 4.420 nan 0.000 0.273 413 P C 0.308 177.588 177.300 -0.034 0.000 1.319 413 P CA -0.228 62.770 63.100 -0.170 0.000 0.885 413 P CB -0.156 31.436 31.700 -0.180 0.000 1.015 414 Y N 0.640 120.875 120.300 -0.109 0.000 2.716 414 Y HA -0.097 4.453 4.550 -0.000 0.000 0.302 414 Y C 0.318 176.185 175.900 -0.056 0.000 1.160 414 Y CA -0.150 57.907 58.100 -0.072 0.000 1.362 414 Y CB -0.617 37.827 38.460 -0.027 0.000 0.988 414 Y HN 0.136 nan 8.280 nan 0.000 0.546 415 D N 0.514 121.098 120.400 0.307 0.000 2.347 415 D HA -0.081 4.559 4.640 -0.000 0.000 0.215 415 D C 0.041 176.353 176.300 0.021 0.000 0.976 415 D CA 0.867 54.921 54.000 0.091 0.000 0.884 415 D CB -0.061 40.803 40.800 0.107 0.000 0.915 415 D HN 0.334 nan 8.370 nan 0.000 0.526 416 D N 0.013 120.405 120.400 -0.014 0.000 2.317 416 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 416 D C -1.492 174.803 176.300 -0.008 0.000 1.112 416 D CA -2.068 51.906 54.000 -0.043 0.000 0.840 416 D CB 2.016 42.704 40.800 -0.187 0.000 1.078 416 D HN -0.032 nan 8.370 nan 0.000 0.486 417 P HA -0.125 nan 4.420 nan 0.000 0.216 417 P C 1.738 179.104 177.300 0.110 0.000 1.153 417 P CA 0.937 64.066 63.100 0.048 0.000 0.848 417 P CB 0.235 31.941 31.700 0.010 0.000 0.787 418 I N -1.434 119.254 120.570 0.197 0.000 2.394 418 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 418 I C 2.625 179.017 176.117 0.458 0.000 1.136 418 I CA 1.489 63.016 61.300 0.378 0.000 1.425 418 I CB -1.839 36.508 38.000 0.578 0.000 1.079 418 I HN -0.091 nan 8.210 nan 0.000 0.425 419 G N 1.805 110.697 108.800 0.153 0.000 2.524 419 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 419 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 419 G C 1.684 176.675 174.900 0.151 0.000 1.239 419 G CA 1.222 46.254 45.100 -0.114 0.000 0.798 419 G HN 0.225 nan 8.290 nan 0.000 0.557 420 V N 1.308 121.287 119.914 0.107 0.000 2.233 420 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 420 V C 2.767 179.006 176.094 0.242 0.000 1.063 420 V CA 2.055 64.454 62.300 0.164 0.000 1.032 420 V CB -0.512 31.394 31.823 0.139 0.000 0.645 420 V HN 0.423 nan 8.190 nan 0.000 0.446 421 I N -1.430 119.292 120.570 0.253 0.000 2.300 421 I HA -0.324 3.846 4.170 -0.000 0.000 0.252 421 I C 2.231 178.509 176.117 0.268 0.000 1.119 421 I CA 1.908 63.360 61.300 0.254 0.000 1.384 421 I CB -0.270 37.839 38.000 0.183 0.000 1.062 421 I HN 0.277 nan 8.210 nan 0.000 0.426 422 F N 0.874 120.927 119.950 0.171 0.000 2.084 422 F HA -0.231 4.296 4.527 -0.000 0.000 0.296 422 F C 2.668 178.598 175.800 0.216 0.000 1.111 422 F CA 1.477 59.588 58.000 0.185 0.000 1.224 422 F CB -0.686 38.441 39.000 0.213 0.000 0.991 422 F HN 0.031 nan 8.300 nan 0.000 0.471 423 Q N 0.094 120.115 119.800 0.368 0.000 2.173 423 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 423 Q C 2.282 178.416 176.000 0.224 0.000 0.989 423 Q CA 1.773 57.728 55.803 0.253 0.000 0.872 423 Q CB -0.460 28.397 28.738 0.198 0.000 0.909 423 Q HN 0.458 nan 8.270 nan 0.000 0.420 424 L N -0.952 120.422 121.223 0.253 0.000 2.017 424 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 424 L C 2.377 179.429 176.870 0.304 0.000 1.073 424 L CA 1.367 56.357 54.840 0.249 0.000 0.745 424 L CB -0.576 41.632 42.059 0.248 0.000 0.894 424 L HN 0.300 nan 8.230 nan 0.000 0.432 425 Y N 0.830 121.256 120.300 0.211 0.000 2.163 425 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 425 Y C 2.518 178.432 175.900 0.024 0.000 1.136 425 Y CA 1.196 59.342 58.100 0.076 0.000 1.147 425 Y CB -0.330 37.940 38.460 -0.315 0.000 0.987 425 Y HN 0.090 nan 8.280 nan 0.000 0.509 426 A N 0.999 123.877 122.820 0.096 0.000 1.883 426 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 426 A C 1.876 179.434 177.584 -0.044 0.000 1.186 426 A CA 1.401 53.448 52.037 0.016 0.000 0.624 426 A CB -1.552 17.540 19.000 0.153 0.000 0.822 426 A HN 0.564 nan 8.150 nan 0.000 0.444 427 A N 0.592 123.421 122.820 0.015 0.000 3.051 427 A HA 0.270 4.590 4.320 -0.000 0.000 0.257 427 A C 1.132 178.691 177.584 -0.042 0.000 1.785 427 A CA 0.258 52.293 52.037 -0.003 0.000 1.420 427 A CB -1.075 17.946 19.000 0.034 0.000 1.063 427 A HN 0.539 nan 8.150 nan 0.000 0.630 428 N N 1.719 120.360 118.700 -0.097 0.000 1.942 428 N HA -0.296 4.444 4.740 -0.000 0.000 0.159 428 N C 1.380 176.835 175.510 -0.092 0.000 0.811 428 N CA 2.700 55.680 53.050 -0.116 0.000 0.859 428 N CB -0.302 38.112 38.487 -0.123 0.000 0.940 428 N HN 0.716 nan 8.380 nan 0.000 1.040 429 E N -0.699 119.451 120.200 -0.083 0.000 2.150 429 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 429 E C 1.124 177.665 176.600 -0.098 0.000 0.985 429 E CA 0.552 56.898 56.400 -0.089 0.000 0.814 429 E CB -0.179 29.480 29.700 -0.069 0.000 0.752 429 E HN 0.395 nan 8.360 nan 0.000 0.466 430 N N 0.695 119.352 118.700 -0.072 0.000 2.515 430 N HA -0.038 4.702 4.740 -0.000 0.000 0.191 430 N C 1.200 176.670 175.510 -0.066 0.000 1.182 430 N CA 0.372 53.387 53.050 -0.059 0.000 0.879 430 N CB -0.052 38.420 38.487 -0.026 0.000 0.984 430 N HN 0.083 nan 8.380 nan 0.000 0.453 431 T N 1.249 115.739 114.554 -0.107 0.000 2.464 431 T HA -0.305 4.045 4.350 -0.000 0.000 0.245 431 T C 1.647 176.280 174.700 -0.112 0.000 1.298 431 T CA 1.979 64.001 62.100 -0.130 0.000 1.152 431 T CB -0.248 68.457 68.868 -0.272 0.000 0.854 431 T HN 0.451 nan 8.240 nan 0.000 0.428 432 E N 0.014 120.009 120.200 -0.341 0.000 2.160 432 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 432 E C 2.282 178.930 176.600 0.080 0.000 0.991 432 E CA 1.375 57.704 56.400 -0.118 0.000 0.810 432 E CB -0.099 29.440 29.700 -0.269 0.000 0.742 432 E HN 0.408 nan 8.360 nan 0.000 0.466 433 K N -0.035 120.366 120.400 0.002 0.000 2.057 433 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 433 K C 2.206 178.834 176.600 0.047 0.000 1.050 433 K CA 0.932 57.228 56.287 0.014 0.000 0.935 433 K CB -0.090 32.405 32.500 -0.009 0.000 0.715 433 K HN 0.101 nan 8.250 nan 0.000 0.439 434 L N 0.545 121.813 121.223 0.076 0.000 2.005 434 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 434 L C 2.126 179.101 176.870 0.174 0.000 1.072 434 L CA 1.687 56.592 54.840 0.108 0.000 0.744 434 L CB -0.931 41.197 42.059 0.115 0.000 0.895 434 L HN 0.254 nan 8.230 nan 0.000 0.433 435 Y N 1.029 121.386 120.300 0.095 0.000 2.014 435 Y HA -0.368 4.182 4.550 -0.000 0.000 0.272 435 Y C 2.492 178.450 175.900 0.097 0.000 1.164 435 Y CA 2.340 60.517 58.100 0.128 0.000 1.114 435 Y CB -0.789 37.809 38.460 0.230 0.000 0.961 435 Y HN 0.218 nan 8.280 nan 0.000 0.489 436 K N -0.039 120.239 120.400 -0.203 0.000 2.034 436 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 436 K C 2.196 178.717 176.600 -0.131 0.000 1.051 436 K CA 2.142 58.251 56.287 -0.296 0.000 0.931 436 K CB -0.402 32.012 32.500 -0.144 0.000 0.715 436 K HN 0.489 nan 8.250 nan 0.000 0.446 437 E N 0.403 120.587 120.200 -0.027 0.000 2.097 437 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 437 E C 1.916 178.535 176.600 0.031 0.000 1.000 437 E CA 1.451 57.857 56.400 0.011 0.000 0.804 437 E CB 0.150 29.874 29.700 0.039 0.000 0.740 437 E HN 0.064 nan 8.360 nan 0.000 0.454 438 V N 0.487 120.443 119.914 0.069 0.000 2.270 438 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 438 V C 2.468 178.600 176.094 0.064 0.000 1.043 438 V CA 2.060 64.421 62.300 0.101 0.000 1.014 438 V CB -0.537 31.393 31.823 0.179 0.000 0.645 438 V HN 0.242 nan 8.190 nan 0.000 0.447 439 R N -0.101 120.426 120.500 0.046 0.000 2.200 439 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 439 R C 2.287 178.576 176.300 -0.019 0.000 1.127 439 R CA 1.469 57.584 56.100 0.025 0.000 0.989 439 R CB -0.195 30.077 30.300 -0.046 0.000 0.869 439 R HN 0.619 nan 8.270 nan 0.000 0.459 440 Q N -0.177 119.603 119.800 -0.033 0.000 2.436 440 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 440 Q C 1.027 177.017 176.000 -0.016 0.000 0.965 440 Q CA 0.955 56.743 55.803 -0.025 0.000 0.910 440 Q CB 0.334 29.059 28.738 -0.022 0.000 0.980 440 Q HN 0.312 nan 8.270 nan 0.000 0.491 441 R N -1.690 118.794 120.500 -0.026 0.000 2.469 441 R HA 0.216 4.556 4.340 -0.000 0.000 0.250 441 R C -0.245 175.936 176.300 -0.199 0.000 0.909 441 R CA 0.238 56.298 56.100 -0.067 0.000 1.050 441 R CB 1.415 31.716 30.300 0.002 0.000 1.256 441 R HN -0.076 nan 8.270 nan 0.000 0.550 442 T N 0.672 115.136 114.554 -0.151 0.000 2.916 442 T HA 0.254 4.604 4.350 -0.000 0.000 0.298 442 T C -0.287 174.368 174.700 -0.074 0.000 1.031 442 T CA -0.688 61.297 62.100 -0.191 0.000 0.993 442 T CB 1.749 70.468 68.868 -0.248 0.000 1.045 442 T HN -0.017 nan 8.240 nan 0.000 0.454 443 N N 1.446 120.102 118.700 -0.073 0.000 2.327 443 N HA 0.191 4.931 4.740 -0.000 0.000 0.231 443 N C 1.101 176.610 175.510 -0.003 0.000 1.130 443 N CA -0.083 52.956 53.050 -0.018 0.000 0.845 443 N CB 0.660 39.134 38.487 -0.021 0.000 1.073 443 N HN 0.660 nan 8.380 nan 0.000 0.496 444 A N -0.052 122.762 122.820 -0.009 0.000 2.218 444 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 444 A C 0.791 178.399 177.584 0.040 0.000 1.168 444 A CA 0.140 52.182 52.037 0.007 0.000 0.804 444 A CB 0.142 19.137 19.000 -0.009 0.000 0.834 444 A HN 0.196 nan 8.150 nan 0.000 0.482 445 L N 1.371 122.643 121.223 0.082 0.000 2.264 445 L HA 0.215 4.555 4.340 -0.000 0.000 0.287 445 L C -0.623 176.352 176.870 0.174 0.000 1.039 445 L CA -0.793 54.137 54.840 0.149 0.000 0.829 445 L CB 1.110 43.302 42.059 0.222 0.000 1.211 445 L HN 0.180 nan 8.230 nan 0.000 0.427 446 D N 2.645 123.151 120.400 0.176 0.000 2.451 446 D HA -0.026 4.614 4.640 -0.000 0.000 0.254 446 D C 1.244 177.688 176.300 0.239 0.000 1.204 446 D CA 0.070 54.187 54.000 0.195 0.000 0.896 446 D CB 1.166 42.094 40.800 0.213 0.000 1.136 446 D HN 0.248 nan 8.370 nan 0.000 0.499 447 V N 3.981 124.004 119.914 0.182 0.000 2.251 447 V HA -0.409 3.711 4.120 -0.000 0.000 0.259 447 V C 2.420 178.604 176.094 0.151 0.000 1.078 447 V CA 2.748 65.157 62.300 0.180 0.000 1.072 447 V CB -0.959 30.971 31.823 0.179 0.000 0.681 447 V HN 0.842 nan 8.190 nan 0.000 0.454 448 Q N -1.437 118.450 119.800 0.146 0.000 2.152 448 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 448 Q C 2.084 178.104 176.000 0.033 0.000 0.985 448 Q CA 2.405 58.106 55.803 -0.169 0.000 0.863 448 Q CB -0.227 28.593 28.738 0.137 0.000 0.904 448 Q HN 0.661 nan 8.270 nan 0.000 0.422 449 F N 0.578 120.589 119.950 0.102 0.000 2.039 449 F HA -0.235 4.292 4.527 0.000 0.000 0.294 449 F C 2.366 178.148 175.800 -0.030 0.000 1.130 449 F CA 1.411 59.475 58.000 0.106 0.000 1.189 449 F CB -0.998 38.065 39.000 0.104 0.000 0.983 449 F HN 0.214 nan 8.300 nan 0.000 0.471 450 C N -0.004 119.304 119.300 0.014 0.000 2.326 450 C HA -0.328 4.132 4.460 -0.000 0.000 0.269 450 C C 2.584 177.371 174.990 -0.337 0.000 1.140 450 C CA 1.510 60.407 59.018 -0.202 0.000 1.798 450 C CB -2.022 25.745 27.740 0.044 0.000 2.053 450 C HN 0.845 nan 8.230 nan 0.000 0.438 451 W N -0.369 120.714 121.300 -0.362 0.000 2.332 451 W HA -0.232 4.428 4.660 -0.000 0.000 0.321 451 W C 2.577 178.788 176.519 -0.513 0.000 1.219 451 W CA 1.906 58.993 57.345 -0.429 0.000 1.277 451 W CB -0.941 28.227 29.460 -0.488 0.000 1.161 451 W HN 0.468 nan 8.180 nan 0.000 0.476 452 Y N 0.443 120.499 120.300 -0.408 0.000 2.315 452 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 452 Y C 2.376 177.684 175.900 -0.988 0.000 1.154 452 Y CA 1.973 59.674 58.100 -0.664 0.000 1.229 452 Y CB -0.765 37.502 38.460 -0.322 0.000 0.980 452 Y HN 0.032 nan 8.280 nan 0.000 0.540 453 L N -0.867 119.778 121.223 -0.964 0.000 1.961 453 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 453 L C 2.226 178.554 176.870 -0.903 0.000 1.075 453 L CA 1.409 55.673 54.840 -0.960 0.000 0.749 453 L CB -0.680 40.817 42.059 -0.938 0.000 0.890 453 L HN 0.163 nan 8.230 nan 0.000 0.433 454 I N -0.019 119.962 120.570 -0.982 0.000 2.143 454 I HA -0.377 3.793 4.170 -0.000 0.000 0.245 454 I C 2.576 178.215 176.117 -0.796 0.000 1.068 454 I CA 1.641 62.283 61.300 -1.097 0.000 1.326 454 I CB -1.398 35.946 38.000 -1.095 0.000 1.028 454 I HN 0.437 nan 8.210 nan 0.000 0.412 455 Q N 0.349 119.569 119.800 -0.967 0.000 2.084 455 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 455 Q C 2.326 177.918 176.000 -0.680 0.000 0.978 455 Q CA 2.153 57.426 55.803 -0.884 0.000 0.844 455 Q CB -0.552 27.276 28.738 -1.516 0.000 0.898 455 Q HN 0.464 nan 8.270 nan 0.000 0.426 456 T N 0.396 114.416 114.554 -0.890 0.000 2.904 456 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 456 T C 1.627 176.120 174.700 -0.344 0.000 1.059 456 T CA 0.677 62.360 62.100 -0.695 0.000 1.137 456 T CB -0.080 68.187 68.868 -1.002 0.000 0.879 456 T HN 0.169 nan 8.240 nan 0.000 0.467 457 L N 0.177 121.194 121.223 -0.343 0.000 2.109 457 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 457 L C 2.849 179.717 176.870 -0.004 0.000 1.086 457 L CA 1.079 55.839 54.840 -0.133 0.000 0.760 457 L CB -0.370 41.616 42.059 -0.121 0.000 0.910 457 L HN 0.120 nan 8.230 nan 0.000 0.437 458 R N -0.317 120.185 120.500 0.004 0.000 2.075 458 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 458 R C 1.412 177.787 176.300 0.125 0.000 1.126 458 R CA 1.265 57.428 56.100 0.106 0.000 0.963 458 R CB 0.031 30.413 30.300 0.138 0.000 0.858 458 R HN 0.139 nan 8.270 nan 0.000 0.435 459 F N 0.238 120.110 119.950 -0.130 0.000 2.663 459 F HA 0.190 4.717 4.527 -0.000 0.000 0.299 459 F C 0.753 176.505 175.800 -0.080 0.000 1.143 459 F CA 0.151 58.091 58.000 -0.100 0.000 1.387 459 F CB 0.294 39.229 39.000 -0.108 0.000 1.019 459 F HN 0.007 nan 8.300 nan 0.000 0.523 460 N N -1.048 117.697 118.700 0.075 0.000 2.082 460 N HA 0.123 4.863 4.740 -0.000 0.000 0.228 460 N C 1.701 177.227 175.510 0.026 0.000 1.341 460 N CA 0.830 53.907 53.050 0.045 0.000 0.873 460 N CB 1.224 39.736 38.487 0.042 0.000 1.137 460 N HN 0.248 nan 8.380 nan 0.000 0.505 461 G N 0.931 109.737 108.800 0.010 0.000 2.245 461 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 461 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 461 G C 1.251 176.162 174.900 0.019 0.000 0.985 461 G CA 1.471 46.570 45.100 -0.001 0.000 0.625 461 G HN 0.317 nan 8.290 nan 0.000 0.536 462 T N 0.505 115.088 114.554 0.048 0.000 2.649 462 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 462 T C 1.218 175.960 174.700 0.071 0.000 1.036 462 T CA 1.953 64.108 62.100 0.091 0.000 1.157 462 T CB -0.102 68.858 68.868 0.153 0.000 0.861 462 T HN 0.603 nan 8.240 nan 0.000 0.445 463 R N -0.022 120.502 120.500 0.041 0.000 2.707 463 R HA 0.427 4.767 4.340 -0.000 0.000 0.272 463 R C -1.048 175.195 176.300 -0.095 0.000 1.011 463 R CA -1.057 55.023 56.100 -0.033 0.000 0.893 463 R CB 1.110 31.380 30.300 -0.050 0.000 1.233 463 R HN 0.140 nan 8.270 nan 0.000 0.464 464 V N -0.169 119.606 119.914 -0.232 0.000 2.393 464 V HA 0.380 4.500 4.120 -0.000 0.000 0.257 464 V C -0.338 175.474 176.094 -0.471 0.000 1.040 464 V CA 0.170 62.314 62.300 -0.259 0.000 1.097 464 V CB -1.149 30.540 31.823 -0.224 0.000 1.101 464 V HN 0.472 nan 8.190 nan 0.000 0.479 465 F N 3.612 123.535 119.950 -0.045 0.000 2.477 465 F HA 0.506 5.033 4.527 -0.000 0.000 0.335 465 F C 0.758 176.542 175.800 -0.027 0.000 1.130 465 F CA -0.550 57.430 58.000 -0.035 0.000 0.948 465 F CB 2.134 41.098 39.000 -0.060 0.000 1.154 465 F HN 0.646 nan 8.300 nan 0.000 0.439 466 S N 4.309 120.139 115.700 0.216 0.000 2.516 466 S HA 0.080 4.550 4.470 -0.000 0.000 0.282 466 S C 1.266 175.929 174.600 0.105 0.000 1.286 466 S CA -0.433 57.838 58.200 0.120 0.000 1.066 466 S CB 0.736 63.989 63.200 0.090 0.000 0.884 466 S HN 0.799 nan 8.310 nan 0.000 0.491 467 K N 3.571 124.003 120.400 0.054 0.000 2.059 467 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 467 K C 1.983 178.591 176.600 0.014 0.000 1.050 467 K CA 2.411 58.717 56.287 0.030 0.000 0.927 467 K CB -0.258 32.249 32.500 0.012 0.000 0.714 467 K HN 0.770 nan 8.250 nan 0.000 0.447 468 E N -0.050 120.158 120.200 0.013 0.000 2.097 468 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 468 E C 2.048 178.645 176.600 -0.005 0.000 1.000 468 E CA 1.809 58.206 56.400 -0.005 0.000 0.804 468 E CB -0.159 29.544 29.700 0.005 0.000 0.740 468 E HN 0.312 nan 8.360 nan 0.000 0.454 469 T N 0.236 114.816 114.554 0.044 0.000 2.857 469 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 469 T C 2.028 176.755 174.700 0.044 0.000 1.048 469 T CA 1.180 63.322 62.100 0.069 0.000 1.139 469 T CB -0.196 68.779 68.868 0.178 0.000 0.874 469 T HN 0.173 nan 8.240 nan 0.000 0.455 470 S N 1.994 117.707 115.700 0.023 0.000 2.349 470 S HA -0.210 4.260 4.470 -0.000 0.000 0.216 470 S C 1.826 176.410 174.600 -0.027 0.000 1.033 470 S CA 1.555 59.731 58.200 -0.039 0.000 1.021 470 S CB -0.773 62.416 63.200 -0.017 0.000 0.968 470 S HN 0.415 nan 8.310 nan 0.000 0.426 471 D N 1.044 121.404 120.400 -0.068 0.000 2.158 471 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 471 D C 1.992 178.070 176.300 -0.370 0.000 0.995 471 D CA 1.591 55.459 54.000 -0.220 0.000 0.846 471 D CB -0.444 40.178 40.800 -0.296 0.000 0.941 471 D HN 0.780 nan 8.370 nan 0.000 0.456 472 E N 0.826 120.896 120.200 -0.215 0.000 2.130 472 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 472 E C 1.706 178.305 176.600 -0.001 0.000 0.998 472 E CA 1.384 57.708 56.400 -0.127 0.000 0.806 472 E CB 0.023 29.703 29.700 -0.034 0.000 0.738 472 E HN 0.194 nan 8.360 nan 0.000 0.459 473 A N -0.367 122.493 122.820 0.066 0.000 2.267 473 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 473 A C 2.018 179.800 177.584 0.330 0.000 1.192 473 A CA 0.635 52.785 52.037 0.188 0.000 0.851 473 A CB 0.066 19.179 19.000 0.189 0.000 0.881 473 A HN 0.260 nan 8.150 nan 0.000 0.494 474 T N -0.756 113.974 114.554 0.294 0.000 2.851 474 T HA 0.022 4.372 4.350 -0.000 0.000 0.262 474 T C 1.552 176.446 174.700 0.322 0.000 1.043 474 T CA 0.861 63.209 62.100 0.413 0.000 1.140 474 T CB -0.408 68.713 68.868 0.423 0.000 0.872 474 T HN 0.509 nan 8.240 nan 0.000 0.446 475 F N 1.806 121.846 119.950 0.151 0.000 2.046 475 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 475 F C 2.966 178.812 175.800 0.078 0.000 1.123 475 F CA 0.546 58.602 58.000 0.093 0.000 1.199 475 F CB -0.537 38.512 39.000 0.083 0.000 0.972 475 F HN 0.154 nan 8.300 nan 0.000 0.474 476 A N 0.847 123.861 122.820 0.324 0.000 1.893 476 A HA -0.356 3.964 4.320 -0.000 0.000 0.222 476 A C 1.922 179.619 177.584 0.188 0.000 1.309 476 A CA 2.393 54.559 52.037 0.215 0.000 0.681 476 A CB -1.609 17.513 19.000 0.203 0.000 0.842 476 A HN 0.438 nan 8.150 nan 0.000 0.468 477 F N 0.675 120.603 119.950 -0.036 0.000 2.051 477 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 477 F C 2.627 178.328 175.800 -0.166 0.000 1.122 477 F CA 1.322 59.218 58.000 -0.174 0.000 1.201 477 F CB -0.960 37.755 39.000 -0.475 0.000 0.978 477 F HN 0.264 nan 8.300 nan 0.000 0.472 478 A N -0.074 122.651 122.820 -0.159 0.000 2.194 478 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 478 A C 2.259 179.776 177.584 -0.112 0.000 1.162 478 A CA 1.758 53.676 52.037 -0.197 0.000 0.674 478 A CB -1.430 17.567 19.000 -0.004 0.000 0.789 478 A HN 0.540 nan 8.150 nan 0.000 0.470 479 A N -1.502 121.298 122.820 -0.034 0.000 1.887 479 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 479 A C 2.078 179.711 177.584 0.082 0.000 1.198 479 A CA 1.119 53.185 52.037 0.048 0.000 0.628 479 A CB -0.378 18.670 19.000 0.079 0.000 0.847 479 A HN 0.404 nan 8.150 nan 0.000 0.449 480 Q N 0.331 120.105 119.800 -0.043 0.000 2.096 480 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 480 Q C 2.053 177.980 176.000 -0.121 0.000 0.982 480 Q CA 1.336 57.086 55.803 -0.089 0.000 0.850 480 Q CB -0.637 28.039 28.738 -0.103 0.000 0.901 480 Q HN 0.714 nan 8.270 nan 0.000 0.422 481 L N 0.330 121.377 121.223 -0.293 0.000 2.353 481 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 481 L C 2.240 178.969 176.870 -0.235 0.000 1.133 481 L CA 0.880 55.502 54.840 -0.363 0.000 0.798 481 L CB -0.315 41.440 42.059 -0.506 0.000 0.922 481 L HN 0.278 nan 8.230 nan 0.000 0.445 482 E N -0.125 120.024 120.200 -0.086 0.000 2.170 482 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 482 E C 2.055 178.602 176.600 -0.089 0.000 0.981 482 E CA 0.526 56.887 56.400 -0.064 0.000 0.830 482 E CB 0.146 29.846 29.700 -0.001 0.000 0.775 482 E HN 0.333 nan 8.360 nan 0.000 0.470 483 F N 0.517 120.379 119.950 -0.147 0.000 2.259 483 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 483 F C 2.200 177.924 175.800 -0.126 0.000 1.088 483 F CA 0.978 58.912 58.000 -0.110 0.000 1.358 483 F CB -0.280 38.666 39.000 -0.090 0.000 1.040 483 F HN 0.044 nan 8.300 nan 0.000 0.505 484 A N -0.778 122.053 122.820 0.019 0.000 2.209 484 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 484 A C 1.215 178.692 177.584 -0.178 0.000 1.158 484 A CA 0.660 52.646 52.037 -0.086 0.000 0.742 484 A CB -0.375 18.493 19.000 -0.221 0.000 0.790 484 A HN 0.393 nan 8.150 nan 0.000 0.472 485 Q N -3.409 116.222 119.800 -0.281 0.000 2.406 485 Q HA -0.219 4.121 4.340 -0.000 0.000 0.236 485 Q C -0.186 175.457 176.000 -0.595 0.000 0.799 485 Q CA 1.121 56.650 55.803 -0.456 0.000 1.286 485 Q CB -2.118 26.513 28.738 -0.178 0.000 1.615 485 Q HN 0.558 nan 8.270 nan 0.000 0.621 486 L N 1.750 122.665 121.223 -0.513 0.000 2.314 486 L HA 0.247 4.587 4.340 -0.000 0.000 0.275 486 L C 1.227 177.888 176.870 -0.347 0.000 1.068 486 L CA -0.032 54.580 54.840 -0.379 0.000 0.894 486 L CB 0.323 42.155 42.059 -0.379 0.000 1.275 486 L HN 0.067 nan 8.230 nan 0.000 0.432 487 H N 2.905 121.930 119.070 -0.074 0.000 2.495 487 H HA 0.043 4.599 4.556 0.000 0.000 0.287 487 H C 1.714 177.027 175.328 -0.025 0.000 1.033 487 H CA 0.824 56.838 56.048 -0.056 0.000 1.307 487 H CB 0.038 29.772 29.762 -0.048 0.000 1.401 487 H HN 0.756 nan 8.280 nan 0.000 0.555 488 G N 1.205 110.050 108.800 0.075 0.000 2.679 488 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 488 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 488 G C 1.378 176.307 174.900 0.050 0.000 1.267 488 G CA 1.432 46.563 45.100 0.051 0.000 0.799 488 G HN 0.413 nan 8.290 nan 0.000 0.606 489 H N 0.439 119.435 119.070 -0.124 0.000 2.321 489 H HA -0.066 4.490 4.556 -0.000 0.000 0.295 489 H C 3.116 178.371 175.328 -0.123 0.000 1.102 489 H CA 1.809 57.757 56.048 -0.167 0.000 1.266 489 H CB -0.322 29.257 29.762 -0.305 0.000 1.363 489 H HN 0.327 nan 8.280 nan 0.000 0.492 490 S N -0.268 115.417 115.700 -0.025 0.000 2.392 490 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 490 S C 2.065 176.691 174.600 0.043 0.000 1.041 490 S CA 1.370 59.539 58.200 -0.051 0.000 1.026 490 S CB -0.330 62.873 63.200 0.004 0.000 0.845 490 S HN 0.169 nan 8.310 nan 0.000 0.465 491 L N 0.195 121.477 121.223 0.099 0.000 2.084 491 L HA 0.217 4.557 4.340 -0.000 0.000 0.202 491 L C 1.880 178.870 176.870 0.200 0.000 1.074 491 L CA 1.328 56.244 54.840 0.126 0.000 0.757 491 L CB -0.931 41.187 42.059 0.099 0.000 0.918 491 L HN 0.306 nan 8.230 nan 0.000 0.444 492 F N -0.493 119.477 119.950 0.033 0.000 2.115 492 F HA -0.292 4.235 4.527 0.000 0.000 0.300 492 F C 2.096 178.056 175.800 0.267 0.000 1.092 492 F CA 2.110 60.163 58.000 0.088 0.000 1.245 492 F CB -0.325 38.662 39.000 -0.021 0.000 0.995 492 F HN -0.072 nan 8.300 nan 0.000 0.481 493 V N -1.254 118.925 119.914 0.442 0.000 2.719 493 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 493 V C 2.466 178.786 176.094 0.377 0.000 1.065 493 V CA 1.605 64.120 62.300 0.357 0.000 1.086 493 V CB -0.529 31.214 31.823 -0.134 0.000 0.700 493 V HN 0.358 nan 8.190 nan 0.000 0.467 494 S N -1.082 114.772 115.700 0.256 0.000 2.400 494 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 494 S C 2.118 176.887 174.600 0.281 0.000 1.025 494 S CA 1.774 60.128 58.200 0.257 0.000 0.993 494 S CB -0.529 62.780 63.200 0.182 0.000 0.808 494 S HN 0.687 nan 8.310 nan 0.000 0.478 495 C N 0.633 120.075 119.300 0.237 0.000 2.398 495 C HA -0.113 4.347 4.460 -0.000 0.000 0.276 495 C C 1.771 176.847 174.990 0.143 0.000 1.222 495 C CA 0.502 59.591 59.018 0.118 0.000 1.746 495 C CB -1.715 25.975 27.740 -0.084 0.000 2.039 495 C HN 0.625 nan 8.230 nan 0.000 0.470 496 F N 1.323 121.331 119.950 0.097 0.000 2.704 496 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 496 F C 0.934 176.824 175.800 0.151 0.000 1.305 496 F CA 0.477 58.559 58.000 0.138 0.000 1.461 496 F CB -1.102 38.041 39.000 0.238 0.000 1.115 496 F HN 0.203 nan 8.300 nan 0.000 0.580 497 L N 0.005 121.387 121.223 0.264 0.000 2.399 497 L HA 0.205 4.545 4.340 -0.000 0.000 0.266 497 L C 1.087 178.025 176.870 0.113 0.000 1.114 497 L CA -0.473 54.477 54.840 0.183 0.000 0.804 497 L CB 0.851 43.026 42.059 0.194 0.000 1.146 497 L HN 0.010 nan 8.230 nan 0.000 0.451 498 N N -0.109 118.633 118.700 0.071 0.000 2.508 498 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 498 N C 0.215 175.745 175.510 0.034 0.000 1.034 498 N CA 0.437 53.512 53.050 0.042 0.000 0.885 498 N CB 0.167 38.668 38.487 0.023 0.000 1.135 498 N HN 0.549 nan 8.380 nan 0.000 0.435 499 D N 2.829 123.249 120.400 0.035 0.000 2.489 499 D HA -0.008 4.632 4.640 -0.000 0.000 0.237 499 D C 0.074 176.403 176.300 0.048 0.000 1.212 499 D CA -0.072 53.951 54.000 0.038 0.000 1.058 499 D CB 0.108 40.935 40.800 0.044 0.000 1.098 499 D HN 0.010 nan 8.370 nan 0.000 0.509 500 D N 2.282 122.699 120.400 0.028 0.000 2.286 500 D HA -0.265 4.375 4.640 -0.000 0.000 0.195 500 D C 1.636 177.922 176.300 -0.023 0.000 1.012 500 D CA 1.142 55.148 54.000 0.009 0.000 0.901 500 D CB 0.249 41.046 40.800 -0.005 0.000 0.903 500 D HN 0.360 nan 8.370 nan 0.000 0.451 501 K N 0.953 121.347 120.400 -0.011 0.000 2.001 501 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 501 K C 1.936 178.531 176.600 -0.008 0.000 1.048 501 K CA 1.648 57.916 56.287 -0.030 0.000 0.932 501 K CB -0.707 31.789 32.500 -0.007 0.000 0.715 501 K HN 0.031 nan 8.250 nan 0.000 0.437 502 A N 0.777 123.637 122.820 0.067 0.000 1.883 502 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 502 A C 2.381 180.043 177.584 0.129 0.000 1.186 502 A CA 2.446 54.568 52.037 0.141 0.000 0.624 502 A CB -1.335 17.860 19.000 0.325 0.000 0.822 502 A HN 0.455 nan 8.150 nan 0.000 0.444 503 A N -0.348 122.552 122.820 0.133 0.000 1.852 503 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 503 A C 2.066 179.700 177.584 0.084 0.000 1.215 503 A CA 2.167 54.289 52.037 0.142 0.000 0.641 503 A CB -0.969 18.110 19.000 0.131 0.000 0.838 503 A HN 0.666 nan 8.150 nan 0.000 0.450 504 E N -0.495 119.655 120.200 -0.083 0.000 2.086 504 E HA -0.346 4.004 4.350 -0.000 0.000 0.205 504 E C 1.756 178.278 176.600 -0.129 0.000 1.027 504 E CA 2.034 58.186 56.400 -0.414 0.000 0.830 504 E CB -0.363 28.881 29.700 -0.760 0.000 0.751 504 E HN 0.577 nan 8.360 nan 0.000 0.456 505 D N -0.892 119.454 120.400 -0.089 0.000 2.126 505 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 505 D C 1.877 178.170 176.300 -0.012 0.000 1.001 505 D CA 2.236 56.211 54.000 -0.042 0.000 0.841 505 D CB -0.234 40.548 40.800 -0.029 0.000 0.949 505 D HN 0.162 nan 8.370 nan 0.000 0.446 506 T N -0.220 114.338 114.554 0.007 0.000 2.639 506 T HA -0.074 4.276 4.350 -0.000 0.000 0.261 506 T C 2.096 176.822 174.700 0.043 0.000 1.053 506 T CA 1.110 63.208 62.100 -0.004 0.000 1.158 506 T CB -0.404 68.463 68.868 -0.001 0.000 0.863 506 T HN 0.136 nan 8.240 nan 0.000 0.413 507 I N 1.386 122.025 120.570 0.114 0.000 2.121 507 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 507 I C 2.575 178.773 176.117 0.134 0.000 1.047 507 I CA 2.004 63.393 61.300 0.148 0.000 1.308 507 I CB -0.524 37.640 38.000 0.274 0.000 1.015 507 I HN 0.290 nan 8.210 nan 0.000 0.410 508 K N 1.240 121.769 120.400 0.215 0.000 2.044 508 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 508 K C 2.378 179.003 176.600 0.042 0.000 1.049 508 K CA 1.875 58.255 56.287 0.155 0.000 0.927 508 K CB -0.228 32.363 32.500 0.151 0.000 0.713 508 K HN 0.179 nan 8.250 nan 0.000 0.443 509 R N 0.243 120.751 120.500 0.012 0.000 2.075 509 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 509 R C 2.402 178.664 176.300 -0.063 0.000 1.140 509 R CA 1.675 57.753 56.100 -0.036 0.000 0.928 509 R CB -0.553 29.716 30.300 -0.051 0.000 0.834 509 R HN 0.248 nan 8.270 nan 0.000 0.429 510 L N 0.593 121.780 121.223 -0.060 0.000 1.978 510 L HA -0.230 4.110 4.340 -0.000 0.000 0.218 510 L C 2.419 179.211 176.870 -0.131 0.000 1.075 510 L CA 1.677 56.456 54.840 -0.102 0.000 0.767 510 L CB -0.674 41.351 42.059 -0.055 0.000 0.890 510 L HN 0.090 nan 8.230 nan 0.000 0.434 511 V N -0.905 118.964 119.914 -0.075 0.000 2.295 511 V HA -0.356 3.764 4.120 -0.000 0.000 0.246 511 V C 2.588 178.632 176.094 -0.083 0.000 1.049 511 V CA 1.901 64.156 62.300 -0.076 0.000 1.024 511 V CB -0.522 31.276 31.823 -0.042 0.000 0.648 511 V HN 0.431 nan 8.190 nan 0.000 0.447 512 M N -0.694 118.866 119.600 -0.066 0.000 2.192 512 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 512 M C 2.261 178.499 176.300 -0.102 0.000 1.071 512 M CA 1.816 57.072 55.300 -0.072 0.000 1.082 512 M CB -1.121 31.443 32.600 -0.060 0.000 1.373 512 M HN 0.349 nan 8.290 nan 0.000 0.408 513 R N 0.083 120.507 120.500 -0.127 0.000 2.128 513 R HA -0.025 4.315 4.340 -0.000 0.000 0.211 513 R C 0.312 176.512 176.300 -0.166 0.000 1.067 513 R CA 0.687 56.696 56.100 -0.152 0.000 1.010 513 R CB 0.530 30.733 30.300 -0.161 0.000 0.922 513 R HN 0.163 nan 8.270 nan 0.000 0.457 514 E N 1.116 121.191 120.200 -0.208 0.000 2.939 514 E HA 0.106 4.456 4.350 -0.000 0.000 0.215 514 E C 1.064 177.583 176.600 -0.135 0.000 1.025 514 E CA -0.176 56.091 56.400 -0.222 0.000 1.259 514 E CB 0.686 30.091 29.700 -0.491 0.000 1.228 514 E HN 0.386 nan 8.360 nan 0.000 0.443 515 I N 0.367 120.884 120.570 -0.089 0.000 2.163 515 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 515 I C 1.902 178.004 176.117 -0.025 0.000 1.081 515 I CA 1.295 62.565 61.300 -0.050 0.000 1.353 515 I CB -0.521 37.458 38.000 -0.035 0.000 1.054 515 I HN 0.124 nan 8.210 nan 0.000 0.407 516 T N 1.584 116.126 114.554 -0.019 0.000 2.685 516 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 516 T C 1.884 176.587 174.700 0.005 0.000 1.034 516 T CA 1.428 63.526 62.100 -0.002 0.000 1.149 516 T CB -0.517 68.350 68.868 -0.001 0.000 0.860 516 T HN 0.137 nan 8.240 nan 0.000 0.449 517 L N 0.381 121.605 121.223 0.002 0.000 2.131 517 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 517 L C 1.776 178.668 176.870 0.036 0.000 1.092 517 L CA 1.431 56.289 54.840 0.030 0.000 0.759 517 L CB -0.467 41.627 42.059 0.059 0.000 0.903 517 L HN 0.281 nan 8.230 nan 0.000 0.435 518 L N -1.144 120.088 121.223 0.015 0.000 2.629 518 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 518 L C 1.404 178.286 176.870 0.020 0.000 1.151 518 L CA -0.320 54.531 54.840 0.019 0.000 0.924 518 L CB -0.462 41.598 42.059 0.002 0.000 1.137 518 L HN 0.101 nan 8.230 nan 0.000 0.457 519 R N 0.201 120.715 120.500 0.023 0.000 2.641 519 R HA 0.454 4.794 4.340 -0.000 0.000 0.197 519 R C 1.822 178.146 176.300 0.040 0.000 1.408 519 R CA 0.413 56.532 56.100 0.031 0.000 1.040 519 R CB -0.760 29.556 30.300 0.027 0.000 2.279 519 R HN -0.048 nan 8.270 nan 0.000 0.520 520 A N 0.537 123.381 122.820 0.040 0.000 1.875 520 A HA -0.341 3.979 4.320 -0.000 0.000 0.271 520 A C 1.738 179.351 177.584 0.048 0.000 2.691 520 A CA 3.724 55.787 52.037 0.043 0.000 0.798 520 A CB -1.227 17.793 19.000 0.034 0.000 0.820 520 A HN 0.696 nan 8.150 nan 0.000 0.572 521 S N -4.604 111.122 115.700 0.044 0.000 2.666 521 S HA 0.175 4.645 4.470 -0.000 0.000 0.239 521 S C 1.208 175.835 174.600 0.045 0.000 1.031 521 S CA 1.094 59.321 58.200 0.045 0.000 1.015 521 S CB -0.164 63.059 63.200 0.038 0.000 0.981 521 S HN 0.582 nan 8.310 nan 0.000 0.547 522 T N 1.866 116.444 114.554 0.039 0.000 3.051 522 T HA 0.100 4.450 4.350 -0.000 0.000 0.269 522 T C 0.646 175.358 174.700 0.021 0.000 1.127 522 T CA 1.562 63.679 62.100 0.029 0.000 1.107 522 T CB -0.361 68.521 68.868 0.024 0.000 0.898 522 T HN 0.533 nan 8.240 nan 0.000 0.517 523 N N -0.774 117.949 118.700 0.038 0.000 2.458 523 N HA -0.051 4.689 4.740 -0.000 0.000 0.335 523 N C 0.123 175.733 175.510 0.167 0.000 1.583 523 N CA 0.671 53.758 53.050 0.061 0.000 3.106 523 N CB -0.243 38.231 38.487 -0.022 0.000 1.647 523 N HN 0.325 nan 8.380 nan 0.000 1.132 524 D N -0.425 120.059 120.400 0.140 0.000 2.926 524 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 524 D C -0.372 176.112 176.300 0.306 0.000 0.996 524 D CA 1.452 55.571 54.000 0.199 0.000 1.001 524 D CB -1.132 39.775 40.800 0.178 0.000 1.060 524 D HN 0.698 nan 8.370 nan 0.000 0.444 525 H N -1.423 117.660 119.070 0.022 0.000 3.780 525 H HA 0.162 4.718 4.556 -0.000 0.000 0.266 525 H C 2.172 177.514 175.328 0.024 0.000 1.144 525 H CA 0.402 56.462 56.048 0.020 0.000 1.176 525 H CB -0.899 28.873 29.762 0.017 0.000 1.690 525 H HN 0.177 nan 8.280 nan 0.000 0.835 526 I N 1.691 122.133 120.570 -0.213 0.000 2.247 526 I HA -0.423 3.747 4.170 -0.000 0.000 0.249 526 I C 2.293 178.388 176.117 -0.037 0.000 1.027 526 I CA 2.157 63.368 61.300 -0.148 0.000 1.316 526 I CB -0.526 37.429 38.000 -0.075 0.000 1.007 526 I HN 0.142 nan 8.210 nan 0.000 0.430 527 L N 0.199 121.421 121.223 -0.002 0.000 2.083 527 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 527 L C 2.300 179.180 176.870 0.017 0.000 1.083 527 L CA 1.311 56.157 54.840 0.009 0.000 0.752 527 L CB -0.722 41.342 42.059 0.008 0.000 0.899 527 L HN 0.374 nan 8.230 nan 0.000 0.433 528 N N -0.018 118.712 118.700 0.050 0.000 2.331 528 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 528 N C 1.906 177.454 175.510 0.063 0.000 1.019 528 N CA 0.793 53.877 53.050 0.058 0.000 0.881 528 N CB -0.115 38.427 38.487 0.092 0.000 0.972 528 N HN 0.322 nan 8.380 nan 0.000 0.435 529 R N 0.567 121.112 120.500 0.074 0.000 2.115 529 R HA 0.097 4.437 4.340 -0.000 0.000 0.230 529 R C 1.374 177.699 176.300 0.042 0.000 1.111 529 R CA 0.642 56.783 56.100 0.067 0.000 0.976 529 R CB -0.052 30.261 30.300 0.021 0.000 0.870 529 R HN 0.204 nan 8.270 nan 0.000 0.445 530 L N 0.897 122.137 121.223 0.028 0.000 2.629 530 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 530 L C 0.302 177.161 176.870 -0.019 0.000 1.151 530 L CA -0.091 54.755 54.840 0.010 0.000 0.924 530 L CB -0.120 41.957 42.059 0.030 0.000 1.137 530 L HN 0.131 nan 8.230 nan 0.000 0.457 531 K N 2.359 122.752 120.400 -0.011 0.000 4.405 531 K HA -0.194 4.126 4.320 -0.000 0.000 0.287 531 K C -0.527 176.040 176.600 -0.056 0.000 0.905 531 K CA 0.158 56.430 56.287 -0.025 0.000 0.867 531 K CB -0.506 31.979 32.500 -0.025 0.000 1.652 531 K HN 0.183 nan 8.250 nan 0.000 0.435 532 I N 4.133 124.663 120.570 -0.066 0.000 2.428 532 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 532 I C -1.543 174.479 176.117 -0.158 0.000 0.985 532 I CA -2.301 58.918 61.300 -0.135 0.000 1.260 532 I CB 0.868 38.799 38.000 -0.115 0.000 1.389 532 I HN 0.333 nan 8.210 nan 0.000 0.484 533 P HA 0.011 nan 4.420 nan 0.000 0.260 533 P C 0.684 177.921 177.300 -0.106 0.000 1.172 533 P CA 0.313 63.289 63.100 -0.206 0.000 0.760 533 P CB 0.498 31.988 31.700 -0.351 0.000 0.773 534 S N 2.553 118.224 115.700 -0.048 0.000 2.365 534 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 534 S C 1.851 176.473 174.600 0.036 0.000 1.039 534 S CA 1.726 59.920 58.200 -0.010 0.000 1.033 534 S CB -0.479 62.712 63.200 -0.015 0.000 0.887 534 S HN 0.554 nan 8.310 nan 0.000 0.447 535 Q N 1.014 120.840 119.800 0.044 0.000 1.993 535 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 535 Q C 2.128 178.190 176.000 0.103 0.000 0.984 535 Q CA 1.336 57.203 55.803 0.108 0.000 0.837 535 Q CB -0.744 28.051 28.738 0.094 0.000 0.902 535 Q HN 0.413 nan 8.270 nan 0.000 0.423 536 L N 0.162 121.403 121.223 0.031 0.000 2.064 536 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 536 L C 1.990 178.867 176.870 0.012 0.000 1.077 536 L CA 1.866 56.711 54.840 0.008 0.000 0.766 536 L CB -0.661 41.349 42.059 -0.081 0.000 0.890 536 L HN 0.438 nan 8.230 nan 0.000 0.435 537 I N -1.701 118.880 120.570 0.019 0.000 2.076 537 I HA -0.333 3.837 4.170 -0.000 0.000 0.237 537 I C 2.355 178.531 176.117 0.099 0.000 1.059 537 I CA 1.799 63.124 61.300 0.042 0.000 1.317 537 I CB -0.629 37.398 38.000 0.046 0.000 1.037 537 I HN 0.297 nan 8.210 nan 0.000 0.398 538 F N 2.297 122.237 119.950 -0.017 0.000 2.091 538 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 538 F C 2.195 177.994 175.800 -0.002 0.000 1.103 538 F CA 1.932 59.928 58.000 -0.007 0.000 1.228 538 F CB -0.709 38.288 39.000 -0.004 0.000 0.984 538 F HN 0.078 nan 8.300 nan 0.000 0.477 539 N N 0.391 119.047 118.700 -0.075 0.000 2.013 539 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 539 N C 2.009 177.422 175.510 -0.161 0.000 1.051 539 N CA 2.144 55.090 53.050 -0.174 0.000 0.851 539 N CB -0.971 37.493 38.487 -0.038 0.000 1.044 539 N HN 0.348 nan 8.380 nan 0.000 0.422 540 A N 0.105 122.876 122.820 -0.082 0.000 1.972 540 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 540 A C 2.145 179.681 177.584 -0.080 0.000 1.169 540 A CA 1.753 53.746 52.037 -0.073 0.000 0.635 540 A CB -0.693 18.277 19.000 -0.049 0.000 0.810 540 A HN 0.388 nan 8.150 nan 0.000 0.446 541 Q N 0.177 119.930 119.800 -0.078 0.000 1.967 541 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 541 Q C 2.114 178.053 176.000 -0.101 0.000 0.985 541 Q CA 2.597 58.365 55.803 -0.057 0.000 0.839 541 Q CB -0.857 27.878 28.738 -0.006 0.000 0.906 541 Q HN 0.498 nan 8.270 nan 0.000 0.423 542 A N 0.598 123.282 122.820 -0.228 0.000 1.903 542 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 542 A C 2.112 179.612 177.584 -0.141 0.000 1.191 542 A CA 1.905 53.785 52.037 -0.262 0.000 0.638 542 A CB -1.241 17.437 19.000 -0.536 0.000 0.823 542 A HN 0.540 nan 8.150 nan 0.000 0.451 543 L N -0.276 120.870 121.223 -0.128 0.000 2.043 543 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 543 L C 2.282 179.150 176.870 -0.003 0.000 1.075 543 L CA 2.772 57.573 54.840 -0.065 0.000 0.752 543 L CB -0.558 41.458 42.059 -0.073 0.000 0.891 543 L HN 0.507 nan 8.230 nan 0.000 0.432 544 K N -1.004 119.397 120.400 0.001 0.000 2.044 544 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 544 K C 1.758 178.414 176.600 0.093 0.000 1.049 544 K CA 1.288 57.624 56.287 0.082 0.000 0.945 544 K CB -0.145 32.387 32.500 0.054 0.000 0.724 544 K HN 0.373 nan 8.250 nan 0.000 0.440 545 D N 0.661 121.080 120.400 0.031 0.000 2.149 545 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 545 D C 1.990 178.306 176.300 0.026 0.000 1.001 545 D CA 1.266 55.278 54.000 0.020 0.000 0.849 545 D CB -0.154 40.648 40.800 0.004 0.000 0.939 545 D HN 0.183 nan 8.370 nan 0.000 0.449 546 R N -0.166 120.351 120.500 0.030 0.000 2.073 546 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 546 R C 2.363 178.714 176.300 0.085 0.000 1.134 546 R CA 1.100 57.223 56.100 0.038 0.000 0.952 546 R CB -0.783 29.529 30.300 0.020 0.000 0.850 546 R HN 0.231 nan 8.270 nan 0.000 0.433 547 Y N 1.426 121.714 120.300 -0.020 0.000 2.089 547 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 547 Y C 1.666 177.575 175.900 0.015 0.000 1.139 547 Y CA 2.151 60.245 58.100 -0.010 0.000 1.123 547 Y CB -0.411 38.028 38.460 -0.035 0.000 0.980 547 Y HN 0.210 nan 8.280 nan 0.000 0.493 548 E N -0.223 119.864 120.200 -0.188 0.000 2.160 548 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 548 E C 2.405 178.947 176.600 -0.096 0.000 0.991 548 E CA 0.822 57.068 56.400 -0.257 0.000 0.810 548 E CB -0.585 29.049 29.700 -0.109 0.000 0.742 548 E HN 0.688 nan 8.360 nan 0.000 0.466 549 G N 2.321 111.097 108.800 -0.041 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 1.377 176.270 174.900 -0.012 0.000 1.156 549 G CA 1.455 46.549 45.100 -0.011 0.000 0.766 549 G HN 0.235 nan 8.290 nan 0.000 0.583 550 N N -0.274 118.414 118.700 -0.020 0.000 2.251 550 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 550 N C 1.928 177.424 175.510 -0.023 0.000 1.019 550 N CA 1.126 54.167 53.050 -0.015 0.000 0.862 550 N CB -0.890 37.600 38.487 0.004 0.000 0.992 550 N HN 0.475 nan 8.380 nan 0.000 0.429 551 Y N 1.200 121.380 120.300 -0.200 0.000 2.102 551 Y HA -0.152 4.398 4.550 -0.000 0.000 0.280 551 Y C 0.996 176.819 175.900 -0.127 0.000 1.178 551 Y CA 1.272 59.250 58.100 -0.204 0.000 1.146 551 Y CB -0.283 37.964 38.460 -0.354 0.000 0.968 551 Y HN 0.006 nan 8.280 nan 0.000 0.504 552 L N 0.000 121.229 121.223 0.010 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 552 L CB 0.000 42.094 42.059 0.059 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502