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 3dzd_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRVLVVDDEE SITSSLSAIL EEEGYHPDTA KTLREAEKKI KELFFPVIVL DATA SEQUENCE DVWXPDGDGV NFIDFIKENS PDSVVIVITG HGSVDTAVKA IKKGAYEFLE DATA SEQUENCE KPFSVERFLL TIKHAFEEYS KKAPPQEEIE FVGEHPKILE IKRLIPKIAK DATA SEQUENCE SKAPVLITGE SGTGKEIVAR LIHRYSGRKG AFVDLNCASI PQELAESELF DATA SEQUENCE GHEKGAFTGA LTRKKGKLEL ADQGTLFLDE VGELDQRVQA KLLRVLETGS DATA SEQUENCE FTRLGGNQKI EVDIRVISAT NKNLEEEIKK GNFREDLYYR LSVFQIYLPP DATA SEQUENCE LRERGKDVIL LAEYFLKKFA KEYKKNcFEL SEETKEYLXK QEWKGNVREL DATA SEQUENCE KNLIERAVIL cEGEVIKP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.792 176.600 0.319 0.000 0.988 2 K CA 0.000 56.344 56.287 0.096 0.000 0.838 2 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 3 R N 0.661 121.359 120.500 0.330 0.000 2.457 3 R HA 0.658 5.004 4.340 0.011 0.000 0.284 3 R C -0.118 176.452 176.300 0.449 0.000 1.024 3 R CA -0.830 55.498 56.100 0.380 0.000 1.025 3 R CB 1.461 31.911 30.300 0.250 0.000 1.063 3 R HN 0.076 nan 8.270 nan 0.000 0.493 4 V N 3.884 124.027 119.914 0.381 0.000 2.612 4 V HA 0.195 4.322 4.120 0.011 0.000 0.301 4 V C -1.028 175.004 176.094 -0.103 0.000 1.059 4 V CA -0.856 61.523 62.300 0.130 0.000 0.886 4 V CB 1.810 33.688 31.823 0.093 0.000 1.007 4 V HN 0.499 nan 8.190 nan 0.000 0.426 5 L N 6.677 127.611 121.223 -0.482 0.000 2.264 5 L HA 0.684 5.031 4.340 0.011 0.000 0.289 5 L C -0.436 176.229 176.870 -0.342 0.000 1.044 5 L CA 0.204 54.582 54.840 -0.771 0.000 0.807 5 L CB 1.527 42.720 42.059 -1.444 0.000 1.192 5 L HN 0.460 nan 8.230 nan 0.000 0.425 6 V N 6.378 126.158 119.914 -0.223 0.000 2.328 6 V HA 0.383 4.509 4.120 0.011 0.000 0.278 6 V C -0.287 175.731 176.094 -0.126 0.000 1.021 6 V CA -0.638 61.593 62.300 -0.115 0.000 0.838 6 V CB 1.431 33.223 31.823 -0.051 0.000 0.999 6 V HN 0.526 nan 8.190 nan 0.000 0.447 7 V N 4.696 124.539 119.914 -0.118 0.000 2.328 7 V HA 0.610 4.737 4.120 0.011 0.000 0.278 7 V C -0.316 175.718 176.094 -0.099 0.000 1.021 7 V CA -0.152 62.063 62.300 -0.142 0.000 0.838 7 V CB 1.256 32.960 31.823 -0.198 0.000 0.999 7 V HN 0.933 nan 8.190 nan 0.000 0.447 8 D N 2.425 122.773 120.400 -0.087 0.000 2.663 8 D HA 0.135 4.782 4.640 0.011 0.000 0.233 8 D C 0.081 176.365 176.300 -0.027 0.000 1.240 8 D CA -0.379 53.600 54.000 -0.035 0.000 0.774 8 D CB 3.005 43.805 40.800 0.000 0.000 1.443 8 D HN 0.514 nan 8.370 nan 0.000 0.441 9 D N 0.769 121.189 120.400 0.032 0.000 2.234 9 D HA -0.015 4.631 4.640 0.011 0.000 0.205 9 D C -0.252 176.080 176.300 0.054 0.000 0.962 9 D CA 1.057 55.094 54.000 0.062 0.000 0.855 9 D CB 0.498 41.438 40.800 0.232 0.000 0.951 9 D HN 0.253 nan 8.370 nan 0.000 0.500 10 E N 0.317 120.544 120.200 0.045 0.000 2.166 10 E HA 0.106 4.462 4.350 0.011 0.000 0.275 10 E C 0.605 177.199 176.600 -0.011 0.000 0.941 10 E CA -0.486 55.924 56.400 0.017 0.000 0.784 10 E CB 1.639 31.346 29.700 0.011 0.000 1.115 10 E HN 0.104 nan 8.360 nan 0.000 0.399 11 E N 1.203 121.393 120.200 -0.017 0.000 2.130 11 E HA -0.204 4.153 4.350 0.011 0.000 0.196 11 E C 1.968 178.543 176.600 -0.041 0.000 0.998 11 E CA 1.608 57.992 56.400 -0.027 0.000 0.806 11 E CB -0.194 29.492 29.700 -0.024 0.000 0.738 11 E HN 0.554 nan 8.360 nan 0.000 0.459 12 S N 0.575 116.247 115.700 -0.048 0.000 2.420 12 S HA -0.156 4.321 4.470 0.011 0.000 0.237 12 S C 1.947 176.493 174.600 -0.090 0.000 1.023 12 S CA 0.912 59.070 58.200 -0.070 0.000 0.991 12 S CB -0.145 63.008 63.200 -0.078 0.000 0.792 12 S HN 0.085 nan 8.310 nan 0.000 0.488 13 I N 2.725 123.252 120.570 -0.071 0.000 2.364 13 I HA -0.058 4.119 4.170 0.011 0.000 0.241 13 I C 2.956 179.026 176.117 -0.078 0.000 1.082 13 I CA 1.789 63.042 61.300 -0.077 0.000 1.401 13 I CB -2.073 35.909 38.000 -0.030 0.000 1.126 13 I HN 0.507 nan 8.210 nan 0.000 0.429 14 T N -1.122 113.400 114.554 -0.053 0.000 2.720 14 T HA -0.119 4.238 4.350 0.011 0.000 0.268 14 T C 2.100 176.774 174.700 -0.045 0.000 1.037 14 T CA 1.776 63.848 62.100 -0.047 0.000 1.144 14 T CB -0.574 68.271 68.868 -0.039 0.000 0.864 14 T HN 0.101 nan 8.240 nan 0.000 0.444 15 S N 1.443 117.117 115.700 -0.044 0.000 2.335 15 S HA -0.039 4.437 4.470 0.011 0.000 0.217 15 S C 2.586 177.158 174.600 -0.047 0.000 1.032 15 S CA 1.124 59.302 58.200 -0.037 0.000 0.985 15 S CB -0.577 62.603 63.200 -0.033 0.000 0.896 15 S HN 0.590 nan 8.310 nan 0.000 0.445 16 S N 2.136 117.792 115.700 -0.073 0.000 2.359 16 S HA -0.077 4.400 4.470 0.011 0.000 0.222 16 S C 1.871 176.406 174.600 -0.108 0.000 1.038 16 S CA 1.252 59.398 58.200 -0.091 0.000 1.051 16 S CB -0.710 62.413 63.200 -0.129 0.000 0.944 16 S HN 0.347 nan 8.310 nan 0.000 0.433 17 L N 1.164 122.284 121.223 -0.171 0.000 2.079 17 L HA -0.130 4.216 4.340 0.011 0.000 0.210 17 L C 2.566 179.424 176.870 -0.021 0.000 1.081 17 L CA 1.158 55.858 54.840 -0.233 0.000 0.752 17 L CB -0.869 41.010 42.059 -0.300 0.000 0.896 17 L HN 0.295 nan 8.230 nan 0.000 0.433 18 S N 0.066 115.762 115.700 -0.007 0.000 2.368 18 S HA -0.135 4.342 4.470 0.011 0.000 0.225 18 S C 2.219 176.848 174.600 0.048 0.000 1.030 18 S CA 1.178 59.401 58.200 0.037 0.000 0.999 18 S CB -0.243 62.969 63.200 0.019 0.000 0.844 18 S HN 0.504 nan 8.310 nan 0.000 0.459 19 A N 1.241 124.074 122.820 0.023 0.000 1.933 19 A HA -0.042 4.285 4.320 0.011 0.000 0.218 19 A C 2.058 179.678 177.584 0.060 0.000 1.175 19 A CA 1.183 53.236 52.037 0.027 0.000 0.628 19 A CB -0.631 18.373 19.000 0.007 0.000 0.814 19 A HN 0.483 nan 8.150 nan 0.000 0.444 20 I N -0.568 120.052 120.570 0.084 0.000 2.193 20 I HA -0.207 3.969 4.170 0.011 0.000 0.240 20 I C 2.397 178.660 176.117 0.243 0.000 1.084 20 I CA 0.936 62.333 61.300 0.161 0.000 1.365 20 I CB -0.329 37.790 38.000 0.197 0.000 1.064 20 I HN 0.268 nan 8.210 nan 0.000 0.410 21 L N 0.343 121.739 121.223 0.289 0.000 1.989 21 L HA -0.255 4.091 4.340 0.011 0.000 0.211 21 L C 2.641 179.679 176.870 0.280 0.000 1.071 21 L CA 1.686 56.742 54.840 0.360 0.000 0.749 21 L CB -0.647 41.588 42.059 0.293 0.000 0.890 21 L HN 0.308 nan 8.230 nan 0.000 0.431 22 E N 0.088 120.370 120.200 0.137 0.000 2.118 22 E HA -0.287 4.069 4.350 0.011 0.000 0.195 22 E C 2.124 178.725 176.600 0.000 0.000 0.992 22 E CA 1.156 57.567 56.400 0.017 0.000 0.804 22 E CB -0.010 29.686 29.700 -0.007 0.000 0.741 22 E HN 0.340 nan 8.360 nan 0.000 0.458 23 E N 0.377 120.606 120.200 0.048 0.000 2.333 23 E HA -0.189 4.168 4.350 0.011 0.000 0.198 23 E C 0.855 177.471 176.600 0.026 0.000 1.007 23 E CA 0.839 57.259 56.400 0.033 0.000 0.845 23 E CB 0.200 29.932 29.700 0.053 0.000 0.766 23 E HN 0.249 nan 8.360 nan 0.000 0.507 24 E N -1.007 119.228 120.200 0.058 0.000 2.501 24 E HA 0.142 4.498 4.350 0.011 0.000 0.201 24 E C 0.851 177.311 176.600 -0.234 0.000 1.016 24 E CA 0.492 56.892 56.400 0.001 0.000 0.920 24 E CB 1.017 30.823 29.700 0.177 0.000 1.023 24 E HN 0.398 nan 8.360 nan 0.000 0.474 25 G N 0.869 109.545 108.800 -0.207 0.000 2.194 25 G HA2 -0.265 3.702 3.960 0.011 0.000 0.236 25 G HA3 -0.265 3.702 3.960 0.011 0.000 0.236 25 G C -0.061 174.657 174.900 -0.304 0.000 0.987 25 G CA -0.167 44.760 45.100 -0.288 0.000 0.635 25 G HN 0.198 nan 8.290 nan 0.000 0.520 26 Y N 0.496 120.781 120.300 -0.025 0.000 2.307 26 Y HA 0.634 5.190 4.550 0.010 0.000 0.324 26 Y C 0.810 176.715 175.900 0.010 0.000 1.238 26 Y CA -0.476 57.658 58.100 0.057 0.000 1.280 26 Y CB 0.737 39.258 38.460 0.101 0.000 1.248 26 Y HN 0.213 nan 8.280 nan 0.000 0.508 27 H N 2.510 121.720 119.070 0.233 0.000 2.700 27 H HA 0.317 4.879 4.556 0.011 0.000 0.269 27 H C -2.461 172.993 175.328 0.209 0.000 1.222 27 H CA -2.368 53.785 56.048 0.176 0.000 1.254 27 H CB 0.121 29.958 29.762 0.125 0.000 1.413 27 H HN 0.347 nan 8.280 nan 0.000 0.507 28 P HA 0.167 nan 4.420 nan 0.000 0.277 28 P C -0.199 177.197 177.300 0.160 0.000 1.240 28 P CA -0.338 62.870 63.100 0.180 0.000 0.798 28 P CB 1.347 33.122 31.700 0.125 0.000 0.979 29 D N -0.523 119.937 120.400 0.100 0.000 2.552 29 D HA 0.573 5.220 4.640 0.011 0.000 0.239 29 D C -1.194 175.071 176.300 -0.058 0.000 1.139 29 D CA -0.224 53.814 54.000 0.062 0.000 0.914 29 D CB 1.917 42.821 40.800 0.173 0.000 1.461 29 D HN 0.415 nan 8.370 nan 0.000 0.462 30 T N -1.287 113.239 114.554 -0.047 0.000 2.912 30 T HA 0.842 5.199 4.350 0.011 0.000 0.299 30 T C -1.004 173.649 174.700 -0.080 0.000 1.052 30 T CA -0.865 61.189 62.100 -0.077 0.000 0.996 30 T CB 1.576 70.417 68.868 -0.045 0.000 1.070 30 T HN 0.428 nan 8.240 nan 0.000 0.465 31 A N 1.984 124.737 122.820 -0.112 0.000 2.343 31 A HA 0.702 5.028 4.320 0.011 0.000 0.316 31 A C 0.500 178.011 177.584 -0.122 0.000 1.104 31 A CA -0.979 50.990 52.037 -0.112 0.000 0.768 31 A CB 1.393 20.307 19.000 -0.143 0.000 1.213 31 A HN 0.914 nan 8.150 nan 0.000 0.456 32 K N 0.496 120.833 120.400 -0.105 0.000 2.367 32 K HA 0.142 4.468 4.320 0.011 0.000 0.194 32 K C 0.167 176.684 176.600 -0.139 0.000 1.027 32 K CA 1.030 57.257 56.287 -0.100 0.000 1.075 32 K CB 0.478 32.939 32.500 -0.065 0.000 0.845 32 K HN 0.847 nan 8.250 nan 0.000 0.529 33 T N -3.042 111.406 114.554 -0.177 0.000 2.883 33 T HA 0.257 4.613 4.350 0.011 0.000 0.301 33 T C 0.471 174.979 174.700 -0.320 0.000 1.158 33 T CA -0.874 61.089 62.100 -0.229 0.000 1.007 33 T CB 1.212 69.977 68.868 -0.172 0.000 1.186 33 T HN -0.256 nan 8.240 nan 0.000 0.499 34 L N 0.637 121.614 121.223 -0.410 0.000 2.131 34 L HA 0.124 4.471 4.340 0.011 0.000 0.210 34 L C 2.817 179.470 176.870 -0.363 0.000 1.092 34 L CA 1.558 56.042 54.840 -0.592 0.000 0.759 34 L CB -1.150 40.569 42.059 -0.566 0.000 0.903 34 L HN 0.820 nan 8.230 nan 0.000 0.435 35 R N -0.244 120.123 120.500 -0.222 0.000 2.070 35 R HA -0.203 4.144 4.340 0.011 0.000 0.232 35 R C 2.275 178.512 176.300 -0.105 0.000 1.138 35 R CA 1.793 57.816 56.100 -0.129 0.000 0.936 35 R CB -0.278 29.968 30.300 -0.090 0.000 0.839 35 R HN 0.405 nan 8.270 nan 0.000 0.429 36 E N -0.335 119.801 120.200 -0.108 0.000 2.118 36 E HA -0.220 4.137 4.350 0.011 0.000 0.195 36 E C 1.711 178.274 176.600 -0.061 0.000 0.992 36 E CA 1.187 57.546 56.400 -0.068 0.000 0.804 36 E CB -0.070 29.587 29.700 -0.072 0.000 0.741 36 E HN 0.512 nan 8.360 nan 0.000 0.458 37 A N 1.254 123.994 122.820 -0.133 0.000 1.858 37 A HA -0.231 4.095 4.320 0.011 0.000 0.216 37 A C 1.909 179.512 177.584 0.031 0.000 1.190 37 A CA 1.675 53.654 52.037 -0.096 0.000 0.617 37 A CB -0.591 18.249 19.000 -0.267 0.000 0.827 37 A HN 0.309 nan 8.150 nan 0.000 0.443 38 E N -0.341 119.829 120.200 -0.051 0.000 2.114 38 E HA -0.303 4.053 4.350 0.011 0.000 0.199 38 E C 2.029 178.729 176.600 0.167 0.000 1.008 38 E CA 1.689 58.039 56.400 -0.084 0.000 0.810 38 E CB -0.177 29.349 29.700 -0.291 0.000 0.739 38 E HN 0.600 nan 8.360 nan 0.000 0.456 39 K N 1.757 122.216 120.400 0.098 0.000 1.987 39 K HA -0.225 4.102 4.320 0.011 0.000 0.216 39 K C 1.824 178.520 176.600 0.161 0.000 1.051 39 K CA 1.932 58.289 56.287 0.116 0.000 0.942 39 K CB -0.086 32.456 32.500 0.069 0.000 0.722 39 K HN -0.096 nan 8.250 nan 0.000 0.444 40 K N -0.088 120.415 120.400 0.172 0.000 2.147 40 K HA -0.021 4.305 4.320 0.011 0.000 0.205 40 K C 2.143 178.960 176.600 0.361 0.000 1.049 40 K CA 1.558 58.002 56.287 0.261 0.000 0.936 40 K CB -0.162 32.511 32.500 0.288 0.000 0.722 40 K HN 0.215 nan 8.250 nan 0.000 0.446 41 I N 1.035 121.823 120.570 0.362 0.000 2.202 41 I HA -0.290 3.887 4.170 0.011 0.000 0.242 41 I C 1.842 178.131 176.117 0.288 0.000 1.091 41 I CA 1.392 62.930 61.300 0.397 0.000 1.368 41 I CB -0.124 38.161 38.000 0.474 0.000 1.058 41 I HN 0.073 nan 8.210 nan 0.000 0.410 42 K N 0.259 120.822 120.400 0.272 0.000 2.283 42 K HA -0.183 4.143 4.320 0.011 0.000 0.202 42 K C 1.975 178.650 176.600 0.126 0.000 1.048 42 K CA 0.965 57.359 56.287 0.178 0.000 0.948 42 K CB -0.042 32.567 32.500 0.182 0.000 0.742 42 K HN 0.334 nan 8.250 nan 0.000 0.458 43 E N 0.265 120.543 120.200 0.131 0.000 2.140 43 E HA -0.019 4.337 4.350 0.011 0.000 0.191 43 E C -0.245 176.381 176.600 0.043 0.000 0.973 43 E CA 0.404 56.855 56.400 0.084 0.000 0.829 43 E CB 0.467 30.224 29.700 0.093 0.000 0.781 43 E HN 0.023 nan 8.360 nan 0.000 0.466 44 L N -0.324 120.910 121.223 0.018 0.000 2.466 44 L HA 0.382 4.728 4.340 0.011 0.000 0.258 44 L C -1.733 175.017 176.870 -0.201 0.000 0.973 44 L CA -0.837 53.928 54.840 -0.124 0.000 0.826 44 L CB 1.684 43.585 42.059 -0.264 0.000 1.372 44 L HN -0.069 nan 8.230 nan 0.000 0.409 45 F N 4.185 123.953 119.950 -0.304 0.000 2.424 45 F HA 0.621 5.154 4.527 0.010 0.000 0.356 45 F C -1.222 174.355 175.800 -0.372 0.000 1.110 45 F CA -0.344 57.524 58.000 -0.220 0.000 1.161 45 F CB 0.430 39.375 39.000 -0.092 0.000 1.115 45 F HN 0.309 nan 8.300 nan 0.000 0.507 46 F N 8.393 127.888 119.950 -0.758 0.000 2.388 46 F HA 0.377 4.911 4.527 0.010 0.000 0.358 46 F C -1.622 173.463 175.800 -1.192 0.000 1.122 46 F CA -2.147 55.435 58.000 -0.696 0.000 1.056 46 F CB 1.022 39.822 39.000 -0.334 0.000 1.155 46 F HN 0.395 nan 8.300 nan 0.000 0.461 47 P HA -0.131 nan 4.420 nan 0.000 0.216 47 P C -0.148 176.754 177.300 -0.662 0.000 1.150 47 P CA 1.231 63.756 63.100 -0.959 0.000 0.837 47 P CB 0.293 31.412 31.700 -0.968 0.000 0.786 48 V N 0.206 119.782 119.914 -0.562 0.000 2.588 48 V HA 0.344 4.471 4.120 0.011 0.000 0.304 48 V C -0.083 175.848 176.094 -0.271 0.000 1.042 48 V CA -0.623 61.384 62.300 -0.489 0.000 0.877 48 V CB 2.275 33.614 31.823 -0.807 0.000 0.996 48 V HN -0.163 nan 8.190 nan 0.000 0.425 49 I N 4.422 124.880 120.570 -0.186 0.000 2.465 49 I HA 0.503 4.679 4.170 0.011 0.000 0.291 49 I C -0.760 175.312 176.117 -0.075 0.000 1.014 49 I CA -0.907 60.312 61.300 -0.134 0.000 1.093 49 I CB 2.317 40.280 38.000 -0.061 0.000 1.267 49 I HN 0.258 nan 8.210 nan 0.000 0.431 50 V N 6.955 126.830 119.914 -0.065 0.000 2.328 50 V HA 0.390 4.517 4.120 0.011 0.000 0.278 50 V C -0.465 175.630 176.094 0.002 0.000 1.021 50 V CA -0.537 61.763 62.300 -0.001 0.000 0.838 50 V CB 1.564 33.419 31.823 0.055 0.000 0.999 50 V HN 0.411 nan 8.190 nan 0.000 0.447 51 L N 4.439 125.681 121.223 0.032 0.000 2.362 51 L HA 0.653 4.999 4.340 0.011 0.000 0.275 51 L C -0.337 176.561 176.870 0.047 0.000 0.998 51 L CA -0.021 54.834 54.840 0.025 0.000 0.820 51 L CB 1.815 43.916 42.059 0.069 0.000 1.270 51 L HN 0.559 nan 8.230 nan 0.000 0.415 52 D N 2.849 123.264 120.400 0.025 0.000 2.351 52 D HA 0.092 4.738 4.640 0.011 0.000 0.251 52 D C 1.332 177.677 176.300 0.075 0.000 1.137 52 D CA 0.118 54.163 54.000 0.074 0.000 0.879 52 D CB 1.914 42.769 40.800 0.091 0.000 1.181 52 D HN 0.546 nan 8.370 nan 0.000 0.448 53 V N 2.641 122.627 119.914 0.120 0.000 2.469 53 V HA -0.050 4.077 4.120 0.011 0.000 0.251 53 V C 0.948 177.135 176.094 0.155 0.000 1.064 53 V CA 0.729 63.100 62.300 0.119 0.000 1.066 53 V CB -0.866 31.028 31.823 0.118 0.000 0.667 53 V HN 0.560 nan 8.190 nan 0.000 0.461 57 D N 1.284 121.489 120.400 -0.325 0.000 2.881 57 D HA 0.524 5.170 4.640 0.011 0.000 0.240 57 D C 0.736 176.917 176.300 -0.198 0.000 1.249 57 D CA 0.178 54.050 54.000 -0.212 0.000 0.839 57 D CB 0.045 40.746 40.800 -0.166 0.000 1.042 57 D HN 0.556 nan 8.370 nan 0.000 0.475 58 G N -0.406 108.254 108.800 -0.232 0.000 2.352 58 G HA2 0.148 4.114 3.960 0.011 0.000 0.302 58 G HA3 0.148 4.114 3.960 0.011 0.000 0.302 58 G C -1.931 172.863 174.900 -0.177 0.000 1.370 58 G CA -1.087 43.921 45.100 -0.154 0.000 0.918 58 G HN 0.054 nan 8.290 nan 0.000 0.610 59 D N 0.347 120.705 120.400 -0.070 0.000 2.352 59 D HA 0.451 5.097 4.640 0.011 0.000 0.245 59 D C 1.691 177.989 176.300 -0.003 0.000 1.224 59 D CA 0.866 54.844 54.000 -0.036 0.000 0.879 59 D CB 0.852 41.663 40.800 0.018 0.000 1.057 59 D HN 0.693 nan 8.370 nan 0.000 0.491 60 G N 2.822 111.589 108.800 -0.055 0.000 2.505 60 G HA2 -0.263 3.704 3.960 0.011 0.000 0.220 60 G HA3 -0.263 3.704 3.960 0.011 0.000 0.220 60 G C 1.621 176.577 174.900 0.094 0.000 1.145 60 G CA 0.978 46.068 45.100 -0.016 0.000 0.761 60 G HN 0.483 nan 8.290 nan 0.000 0.571 61 V N 1.715 121.676 119.914 0.080 0.000 2.233 61 V HA -0.234 3.893 4.120 0.011 0.000 0.247 61 V C 2.641 178.797 176.094 0.102 0.000 1.050 61 V CA 2.034 64.385 62.300 0.084 0.000 1.010 61 V CB -0.599 31.258 31.823 0.056 0.000 0.637 61 V HN 0.337 nan 8.190 nan 0.000 0.444 62 N N -0.257 118.500 118.700 0.095 0.000 2.272 62 N HA -0.179 4.568 4.740 0.011 0.000 0.185 62 N C 1.601 177.188 175.510 0.130 0.000 1.014 62 N CA 1.331 54.436 53.050 0.091 0.000 0.870 62 N CB -0.595 37.936 38.487 0.074 0.000 0.975 62 N HN 0.539 nan 8.380 nan 0.000 0.433 63 F N 1.745 121.708 119.950 0.022 0.000 2.307 63 F HA -0.050 4.483 4.527 0.011 0.000 0.301 63 F C 1.970 177.830 175.800 0.101 0.000 1.076 63 F CA 0.635 58.660 58.000 0.041 0.000 1.383 63 F CB -0.192 38.784 39.000 -0.040 0.000 1.055 63 F HN -0.042 nan 8.300 nan 0.000 0.526 64 I N 0.044 120.692 120.570 0.130 0.000 2.315 64 I HA -0.353 3.824 4.170 0.011 0.000 0.251 64 I C 1.952 178.060 176.117 -0.016 0.000 1.125 64 I CA 1.509 62.846 61.300 0.062 0.000 1.392 64 I CB -0.526 37.522 38.000 0.080 0.000 1.065 64 I HN 0.111 nan 8.210 nan 0.000 0.424 65 D N 0.410 120.799 120.400 -0.018 0.000 2.144 65 D HA -0.212 4.435 4.640 0.011 0.000 0.200 65 D C 1.951 178.194 176.300 -0.094 0.000 0.978 65 D CA 1.213 55.190 54.000 -0.038 0.000 0.833 65 D CB -0.302 40.491 40.800 -0.012 0.000 0.961 65 D HN 0.316 nan 8.370 nan 0.000 0.470 66 F N 1.591 121.337 119.950 -0.339 0.000 2.095 66 F HA -0.191 4.342 4.527 0.011 0.000 0.298 66 F C 2.212 177.794 175.800 -0.363 0.000 1.104 66 F CA 1.273 59.009 58.000 -0.441 0.000 1.232 66 F CB -0.150 38.319 39.000 -0.886 0.000 0.987 66 F HN -0.152 nan 8.300 nan 0.000 0.475 67 I N 0.423 120.921 120.570 -0.120 0.000 2.252 67 I HA -0.297 3.880 4.170 0.011 0.000 0.245 67 I C 2.500 178.584 176.117 -0.055 0.000 1.102 67 I CA 1.525 62.812 61.300 -0.022 0.000 1.385 67 I CB -0.654 37.371 38.000 0.041 0.000 1.064 67 I HN 0.104 nan 8.210 nan 0.000 0.414 68 K N 0.845 121.209 120.400 -0.059 0.000 2.211 68 K HA -0.267 4.059 4.320 0.011 0.000 0.204 68 K C 1.960 178.511 176.600 -0.082 0.000 1.047 68 K CA 1.748 58.010 56.287 -0.042 0.000 0.935 68 K CB 0.106 32.588 32.500 -0.031 0.000 0.728 68 K HN 0.164 nan 8.250 nan 0.000 0.452 69 E N 0.566 120.666 120.200 -0.167 0.000 2.102 69 E HA -0.018 4.338 4.350 0.011 0.000 0.190 69 E C 0.811 177.277 176.600 -0.223 0.000 0.971 69 E CA 1.136 57.413 56.400 -0.205 0.000 0.821 69 E CB 0.243 29.774 29.700 -0.282 0.000 0.777 69 E HN 0.319 nan 8.360 nan 0.000 0.460 70 N N -0.820 117.690 118.700 -0.316 0.000 2.205 70 N HA 0.125 4.872 4.740 0.011 0.000 0.201 70 N C -0.611 174.868 175.510 -0.052 0.000 1.128 70 N CA 0.164 53.064 53.050 -0.250 0.000 0.867 70 N CB 1.415 39.613 38.487 -0.482 0.000 0.996 70 N HN -0.097 nan 8.380 nan 0.000 0.503 71 S N 0.515 116.221 115.700 0.011 0.000 2.730 71 S HA 0.265 4.742 4.470 0.011 0.000 0.150 71 S C -2.301 172.403 174.600 0.173 0.000 1.139 71 S CA -0.713 57.588 58.200 0.169 0.000 1.155 71 S CB 0.467 63.804 63.200 0.229 0.000 1.682 71 S HN -0.149 nan 8.310 nan 0.000 0.452 72 P HA -0.025 nan 4.420 nan 0.000 0.221 72 P C 0.732 178.114 177.300 0.136 0.000 1.145 72 P CA 0.940 64.088 63.100 0.080 0.000 0.795 72 P CB 0.130 31.849 31.700 0.031 0.000 0.775 73 D N -1.392 119.149 120.400 0.235 0.000 2.348 73 D HA 0.038 4.685 4.640 0.011 0.000 0.211 73 D C 0.364 176.919 176.300 0.424 0.000 0.998 73 D CA 0.516 54.710 54.000 0.323 0.000 0.873 73 D CB -0.059 40.929 40.800 0.314 0.000 0.925 73 D HN 0.104 nan 8.370 nan 0.000 0.524 74 S N 0.591 116.492 115.700 0.334 0.000 2.537 74 S HA 0.118 4.594 4.470 0.011 0.000 0.286 74 S C 0.292 174.927 174.600 0.059 0.000 1.299 74 S CA -0.310 57.942 58.200 0.086 0.000 1.067 74 S CB 1.601 64.806 63.200 0.007 0.000 0.864 74 S HN -0.102 nan 8.310 nan 0.000 0.494 75 V N 5.009 124.906 119.914 -0.028 0.000 2.407 75 V HA 0.327 4.453 4.120 0.011 0.000 0.278 75 V C 0.021 176.092 176.094 -0.037 0.000 1.037 75 V CA -0.533 61.746 62.300 -0.035 0.000 0.900 75 V CB 1.408 33.150 31.823 -0.135 0.000 0.983 75 V HN 0.634 nan 8.190 nan 0.000 0.459 76 V N 6.615 126.560 119.914 0.051 0.000 2.435 76 V HA 0.524 4.650 4.120 0.011 0.000 0.290 76 V C -0.190 175.963 176.094 0.098 0.000 1.030 76 V CA -0.461 61.874 62.300 0.059 0.000 0.881 76 V CB 1.740 33.613 31.823 0.084 0.000 0.983 76 V HN 0.670 nan 8.190 nan 0.000 0.445 77 I N 5.226 125.832 120.570 0.059 0.000 2.389 77 I HA 0.488 4.664 4.170 0.011 0.000 0.288 77 I C -0.108 176.056 176.117 0.078 0.000 0.999 77 I CA -0.875 60.467 61.300 0.069 0.000 1.129 77 I CB 1.937 39.947 38.000 0.016 0.000 1.288 77 I HN 0.517 nan 8.210 nan 0.000 0.444 78 V N 4.736 124.720 119.914 0.116 0.000 2.617 78 V HA 0.578 4.705 4.120 0.011 0.000 0.298 78 V C -0.155 176.024 176.094 0.143 0.000 1.048 78 V CA -0.586 61.789 62.300 0.124 0.000 0.964 78 V CB 1.740 33.637 31.823 0.124 0.000 1.004 78 V HN 0.521 nan 8.190 nan 0.000 0.466 79 I N 3.050 123.703 120.570 0.139 0.000 2.362 79 I HA 0.468 4.645 4.170 0.011 0.000 0.289 79 I C 0.170 176.401 176.117 0.189 0.000 0.994 79 I CA 0.039 61.448 61.300 0.180 0.000 1.158 79 I CB 1.819 39.940 38.000 0.203 0.000 1.315 79 I HN 0.870 nan 8.210 nan 0.000 0.451 80 T N 4.349 119.033 114.554 0.217 0.000 2.887 80 T HA 0.575 4.932 4.350 0.011 0.000 0.288 80 T C 0.307 175.110 174.700 0.171 0.000 1.021 80 T CA -0.431 61.770 62.100 0.169 0.000 1.000 80 T CB 1.417 70.359 68.868 0.123 0.000 1.034 80 T HN 0.738 nan 8.240 nan 0.000 0.467 81 G N 1.628 110.499 108.800 0.120 0.000 2.690 81 G HA2 0.187 4.153 3.960 0.011 0.000 0.239 81 G HA3 0.187 4.153 3.960 0.011 0.000 0.239 81 G C -0.299 174.679 174.900 0.131 0.000 1.233 81 G CA -0.101 45.062 45.100 0.105 0.000 0.847 81 G HN 0.914 nan 8.290 nan 0.000 0.588 82 H N -0.483 118.612 119.070 0.041 0.000 2.848 82 H HA 0.376 4.938 4.556 0.011 0.000 0.341 82 H C 1.584 176.932 175.328 0.033 0.000 1.060 82 H CA 1.660 57.736 56.048 0.046 0.000 1.444 82 H CB 0.722 30.498 29.762 0.023 0.000 1.446 82 H HN 0.982 nan 8.280 nan 0.000 0.583 83 G N 2.913 111.477 108.800 -0.394 0.000 2.458 83 G HA2 -0.347 3.619 3.960 0.011 0.000 0.237 83 G HA3 -0.347 3.619 3.960 0.011 0.000 0.237 83 G C 0.451 175.289 174.900 -0.103 0.000 1.113 83 G CA 0.554 45.511 45.100 -0.240 0.000 0.655 83 G HN 1.081 nan 8.290 nan 0.000 0.513 84 S N 0.811 116.480 115.700 -0.053 0.000 3.072 84 S HA 0.504 4.981 4.470 0.011 0.000 0.306 84 S C 0.848 175.420 174.600 -0.046 0.000 1.207 84 S CA 0.223 58.402 58.200 -0.035 0.000 1.008 84 S CB 1.046 64.239 63.200 -0.011 0.000 1.390 84 S HN 1.643 nan 8.310 nan 0.000 0.523 85 V N -1.377 118.489 119.914 -0.081 0.000 3.176 85 V HA 0.301 4.428 4.120 0.011 0.000 0.332 85 V C 0.447 176.427 176.094 -0.190 0.000 1.414 85 V CA -0.353 61.850 62.300 -0.160 0.000 1.133 85 V CB -0.166 31.579 31.823 -0.129 0.000 1.088 85 V HN 0.477 nan 8.190 nan 0.000 0.473 86 D N 1.541 121.871 120.400 -0.116 0.000 2.183 86 D HA -0.059 4.587 4.640 0.011 0.000 0.205 86 D C 2.152 178.393 176.300 -0.099 0.000 0.962 86 D CA 1.836 55.777 54.000 -0.098 0.000 0.849 86 D CB -0.154 40.612 40.800 -0.058 0.000 0.978 86 D HN 0.485 nan 8.370 nan 0.000 0.488 87 T N 1.256 115.762 114.554 -0.080 0.000 2.720 87 T HA -0.132 4.224 4.350 0.011 0.000 0.268 87 T C 2.117 176.752 174.700 -0.109 0.000 1.037 87 T CA 1.517 63.583 62.100 -0.057 0.000 1.144 87 T CB -0.310 68.550 68.868 -0.013 0.000 0.864 87 T HN 0.187 nan 8.240 nan 0.000 0.444 88 A N 1.366 124.058 122.820 -0.214 0.000 1.851 88 A HA -0.091 4.235 4.320 0.011 0.000 0.216 88 A C 2.637 180.005 177.584 -0.360 0.000 1.195 88 A CA 1.752 53.551 52.037 -0.397 0.000 0.622 88 A CB -1.270 17.172 19.000 -0.930 0.000 0.831 88 A HN 0.333 nan 8.150 nan 0.000 0.444 89 V N 0.134 119.845 119.914 -0.338 0.000 2.282 89 V HA -0.354 3.773 4.120 0.011 0.000 0.249 89 V C 2.518 178.546 176.094 -0.111 0.000 1.057 89 V CA 2.598 64.778 62.300 -0.200 0.000 1.032 89 V CB -0.774 30.962 31.823 -0.145 0.000 0.645 89 V HN 0.622 nan 8.190 nan 0.000 0.447 90 K N -0.261 120.084 120.400 -0.091 0.000 2.015 90 K HA -0.281 4.045 4.320 0.011 0.000 0.216 90 K C 2.269 178.852 176.600 -0.028 0.000 1.052 90 K CA 1.945 58.206 56.287 -0.045 0.000 0.937 90 K CB -0.493 31.989 32.500 -0.030 0.000 0.719 90 K HN 0.480 nan 8.250 nan 0.000 0.446 91 A N 1.210 124.011 122.820 -0.032 0.000 1.883 91 A HA -0.186 4.141 4.320 0.011 0.000 0.217 91 A C 2.022 179.613 177.584 0.010 0.000 1.186 91 A CA 1.536 53.575 52.037 0.003 0.000 0.624 91 A CB -0.581 18.428 19.000 0.014 0.000 0.822 91 A HN 0.258 nan 8.150 nan 0.000 0.444 92 I N -0.067 120.493 120.570 -0.017 0.000 2.208 92 I HA -0.237 3.940 4.170 0.011 0.000 0.245 92 I C 2.195 178.319 176.117 0.011 0.000 1.097 92 I CA 1.814 63.117 61.300 0.006 0.000 1.363 92 I CB -1.215 36.777 38.000 -0.014 0.000 1.051 92 I HN 0.381 nan 8.210 nan 0.000 0.413 93 K N 0.536 120.934 120.400 -0.004 0.000 2.211 93 K HA -0.112 4.215 4.320 0.011 0.000 0.203 93 K C 2.001 178.608 176.600 0.012 0.000 1.050 93 K CA 0.757 57.046 56.287 0.003 0.000 0.945 93 K CB -0.046 32.450 32.500 -0.007 0.000 0.732 93 K HN 0.235 nan 8.250 nan 0.000 0.451 94 K N -0.548 119.862 120.400 0.016 0.000 2.283 94 K HA -0.057 4.269 4.320 0.011 0.000 0.202 94 K C 0.979 177.598 176.600 0.032 0.000 1.048 94 K CA 1.139 57.440 56.287 0.023 0.000 0.948 94 K CB 0.373 32.891 32.500 0.029 0.000 0.742 94 K HN 0.433 nan 8.250 nan 0.000 0.458 95 G N -0.031 108.795 108.800 0.042 0.000 2.234 95 G HA2 -0.134 3.832 3.960 0.011 0.000 0.153 95 G HA3 -0.134 3.832 3.960 0.011 0.000 0.153 95 G C 0.038 174.990 174.900 0.087 0.000 1.013 95 G CA -0.131 45.004 45.100 0.059 0.000 0.712 95 G HN 0.388 nan 8.290 nan 0.000 0.491 96 A N -0.303 122.568 122.820 0.085 0.000 2.483 96 A HA 0.563 4.889 4.320 0.011 0.000 0.238 96 A C 0.760 178.434 177.584 0.150 0.000 1.070 96 A CA 0.942 53.048 52.037 0.114 0.000 0.770 96 A CB 0.378 19.438 19.000 0.100 0.000 1.008 96 A HN 1.203 nan 8.150 nan 0.000 0.497 97 Y N 0.527 120.857 120.300 0.051 0.000 2.269 97 Y HA 0.150 4.706 4.550 0.010 0.000 0.294 97 Y C 0.726 176.667 175.900 0.068 0.000 1.120 97 Y CA 1.662 59.791 58.100 0.049 0.000 1.159 97 Y CB 0.390 38.867 38.460 0.029 0.000 1.024 97 Y HN 0.654 nan 8.280 nan 0.000 0.532 98 E N -0.686 119.514 120.200 0.000 0.000 2.446 98 E HA 0.326 4.683 4.350 0.011 0.000 0.276 98 E C -1.794 174.876 176.600 0.117 0.000 0.969 98 E CA -0.713 55.639 56.400 -0.080 0.000 0.800 98 E CB 2.318 31.944 29.700 -0.122 0.000 1.341 98 E HN 0.042 nan 8.360 nan 0.000 0.460 99 F N -0.662 119.239 119.950 -0.081 0.000 2.631 99 F HA 0.681 5.215 4.527 0.011 0.000 0.308 99 F C -1.854 173.902 175.800 -0.074 0.000 1.097 99 F CA -0.983 56.985 58.000 -0.053 0.000 0.952 99 F CB 0.981 39.963 39.000 -0.030 0.000 1.307 99 F HN 0.219 nan 8.300 nan 0.000 0.450 100 L N 2.500 123.691 121.223 -0.054 0.000 2.362 100 L HA 0.458 4.805 4.340 0.011 0.000 0.275 100 L C -0.638 176.320 176.870 0.147 0.000 0.998 100 L CA -0.719 54.002 54.840 -0.198 0.000 0.820 100 L CB 2.075 43.793 42.059 -0.568 0.000 1.270 100 L HN 0.822 nan 8.230 nan 0.000 0.415 101 E N 4.305 124.629 120.200 0.206 0.000 2.167 101 E HA 0.206 4.562 4.350 0.011 0.000 0.284 101 E C -0.754 176.112 176.600 0.443 0.000 1.016 101 E CA -0.689 55.906 56.400 0.325 0.000 0.817 101 E CB 0.915 30.774 29.700 0.265 0.000 1.080 101 E HN 0.376 nan 8.360 nan 0.000 0.397 102 K N 5.343 125.987 120.400 0.405 0.000 2.448 102 K HA 0.147 4.474 4.320 0.011 0.000 0.278 102 K C -2.237 174.520 176.600 0.260 0.000 1.009 102 K CA -1.325 55.117 56.287 0.258 0.000 0.995 102 K CB 0.536 33.111 32.500 0.126 0.000 0.917 102 K HN 0.422 nan 8.250 nan 0.000 0.481 103 P HA 0.294 nan 4.420 nan 0.000 0.282 103 P C -1.126 176.204 177.300 0.051 0.000 1.259 103 P CA -0.532 62.520 63.100 -0.082 0.000 0.826 103 P CB 0.533 32.145 31.700 -0.146 0.000 1.064 104 F N -2.146 117.822 119.950 0.030 0.000 2.613 104 F HA 0.706 5.239 4.527 0.011 0.000 0.310 104 F C -0.175 175.644 175.800 0.032 0.000 1.085 104 F CA -1.314 56.710 58.000 0.040 0.000 0.945 104 F CB 0.497 39.532 39.000 0.058 0.000 1.298 104 F HN 0.281 nan 8.300 nan 0.000 0.455 105 S N 0.542 116.405 115.700 0.272 0.000 2.645 105 S HA 0.389 4.866 4.470 0.011 0.000 0.266 105 S C 0.788 175.558 174.600 0.283 0.000 1.258 105 S CA -0.317 57.987 58.200 0.174 0.000 0.990 105 S CB 1.439 64.713 63.200 0.123 0.000 0.967 105 S HN 0.667 nan 8.310 nan 0.000 0.556 106 V N 1.443 121.469 119.914 0.187 0.000 2.295 106 V HA -0.168 3.958 4.120 0.011 0.000 0.246 106 V C 2.614 178.858 176.094 0.249 0.000 1.049 106 V CA 2.344 64.783 62.300 0.232 0.000 1.024 106 V CB -1.429 30.478 31.823 0.141 0.000 0.648 106 V HN 0.853 nan 8.190 nan 0.000 0.447 107 E N 0.183 120.479 120.200 0.160 0.000 2.070 107 E HA -0.261 4.095 4.350 0.011 0.000 0.197 107 E C 2.286 178.946 176.600 0.099 0.000 1.004 107 E CA 1.643 58.109 56.400 0.110 0.000 0.805 107 E CB -0.420 29.327 29.700 0.078 0.000 0.744 107 E HN 0.445 nan 8.360 nan 0.000 0.451 108 R N 0.039 120.621 120.500 0.136 0.000 2.075 108 R HA -0.100 4.247 4.340 0.011 0.000 0.232 108 R C 2.007 178.337 176.300 0.050 0.000 1.126 108 R CA 1.167 57.319 56.100 0.087 0.000 0.963 108 R CB -0.894 29.483 30.300 0.129 0.000 0.858 108 R HN 0.259 nan 8.270 nan 0.000 0.435 109 F N 0.705 120.661 119.950 0.010 0.000 2.046 109 F HA -0.148 4.386 4.527 0.011 0.000 0.297 109 F C 1.719 177.482 175.800 -0.063 0.000 1.123 109 F CA 1.816 59.773 58.000 -0.072 0.000 1.199 109 F CB -0.582 38.490 39.000 0.121 0.000 0.972 109 F HN 0.044 nan 8.300 nan 0.000 0.474 110 L N -0.346 120.789 121.223 -0.147 0.000 2.079 110 L HA -0.215 4.131 4.340 0.011 0.000 0.210 110 L C 2.457 179.180 176.870 -0.246 0.000 1.081 110 L CA 1.057 55.752 54.840 -0.241 0.000 0.752 110 L CB -0.819 41.251 42.059 0.018 0.000 0.896 110 L HN 0.321 nan 8.230 nan 0.000 0.433 111 L N -0.550 120.557 121.223 -0.193 0.000 2.046 111 L HA -0.170 4.176 4.340 0.011 0.000 0.208 111 L C 2.424 179.042 176.870 -0.419 0.000 1.077 111 L CA 2.047 56.718 54.840 -0.282 0.000 0.747 111 L CB -0.736 41.218 42.059 -0.176 0.000 0.896 111 L HN 0.119 nan 8.230 nan 0.000 0.432 112 T N 0.149 114.527 114.554 -0.293 0.000 2.746 112 T HA -0.107 4.249 4.350 0.011 0.000 0.267 112 T C 2.004 176.568 174.700 -0.226 0.000 1.039 112 T CA 1.497 63.470 62.100 -0.212 0.000 1.142 112 T CB -0.198 68.540 68.868 -0.216 0.000 0.866 112 T HN 0.190 nan 8.240 nan 0.000 0.444 113 I N 1.495 121.821 120.570 -0.407 0.000 2.163 113 I HA -0.158 4.018 4.170 0.011 0.000 0.243 113 I C 2.504 178.563 176.117 -0.096 0.000 1.085 113 I CA 1.485 62.557 61.300 -0.379 0.000 1.347 113 I CB -0.956 36.643 38.000 -0.668 0.000 1.044 113 I HN 0.293 nan 8.210 nan 0.000 0.408 114 K N 0.620 120.962 120.400 -0.096 0.000 2.044 114 K HA -0.234 4.092 4.320 0.011 0.000 0.210 114 K C 2.144 178.814 176.600 0.118 0.000 1.049 114 K CA 1.902 58.216 56.287 0.044 0.000 0.927 114 K CB -0.229 32.214 32.500 -0.094 0.000 0.713 114 K HN 0.471 nan 8.250 nan 0.000 0.443 115 H N -0.787 118.334 119.070 0.085 0.000 2.389 115 H HA -0.034 4.528 4.556 0.010 0.000 0.299 115 H C 2.067 177.423 175.328 0.047 0.000 1.081 115 H CA 0.625 56.737 56.048 0.107 0.000 1.345 115 H CB 0.044 29.900 29.762 0.158 0.000 1.393 115 H HN 0.379 nan 8.280 nan 0.000 0.520 116 A N 0.956 123.839 122.820 0.105 0.000 1.908 116 A HA -0.193 4.134 4.320 0.011 0.000 0.218 116 A C 1.861 179.349 177.584 -0.160 0.000 1.181 116 A CA 1.468 53.427 52.037 -0.129 0.000 0.627 116 A CB -0.814 18.065 19.000 -0.203 0.000 0.818 116 A HN 0.300 nan 8.150 nan 0.000 0.445 117 F N 0.638 120.600 119.950 0.021 0.000 2.206 117 F HA -0.095 4.438 4.527 0.010 0.000 0.298 117 F C 2.524 178.413 175.800 0.147 0.000 1.090 117 F CA 1.588 59.658 58.000 0.117 0.000 1.323 117 F CB -0.211 38.876 39.000 0.145 0.000 1.028 117 F HN 0.542 nan 8.300 nan 0.000 0.492 118 E N -0.004 120.353 120.200 0.261 0.000 2.347 118 E HA -0.211 4.145 4.350 0.011 0.000 0.196 118 E C 1.740 178.372 176.600 0.053 0.000 1.008 118 E CA 1.150 57.650 56.400 0.166 0.000 0.852 118 E CB -0.400 29.397 29.700 0.162 0.000 0.783 118 E HN 0.430 nan 8.360 nan 0.000 0.505 119 E N 0.998 121.165 120.200 -0.056 0.000 2.107 119 E HA -0.228 4.128 4.350 0.011 0.000 0.191 119 E C 1.834 178.379 176.600 -0.091 0.000 0.982 119 E CA 1.037 57.307 56.400 -0.216 0.000 0.809 119 E CB -0.480 28.770 29.700 -0.749 0.000 0.756 119 E HN 0.477 nan 8.360 nan 0.000 0.459 120 Y N 0.676 120.906 120.300 -0.117 0.000 2.145 120 Y HA -0.088 4.468 4.550 0.011 0.000 0.286 120 Y C 2.077 178.006 175.900 0.049 0.000 1.145 120 Y CA 2.017 60.105 58.100 -0.020 0.000 1.148 120 Y CB -0.495 37.971 38.460 0.009 0.000 0.981 120 Y HN 0.026 nan 8.280 nan 0.000 0.507 121 S N 0.065 115.707 115.700 -0.096 0.000 2.515 121 S HA -0.028 4.448 4.470 0.011 0.000 0.231 121 S C 0.451 174.968 174.600 -0.138 0.000 0.987 121 S CA 0.570 58.669 58.200 -0.169 0.000 0.936 121 S CB -0.180 63.052 63.200 0.054 0.000 0.766 121 S HN 0.160 nan 8.310 nan 0.000 0.528 122 K N 2.498 122.837 120.400 -0.101 0.000 2.291 122 K HA 0.340 4.667 4.320 0.011 0.000 0.242 122 K C -0.361 176.194 176.600 -0.075 0.000 1.098 122 K CA 0.042 56.291 56.287 -0.064 0.000 1.036 122 K CB 0.505 32.987 32.500 -0.029 0.000 1.655 122 K HN 0.228 nan 8.250 nan 0.000 0.432 123 K N 0.313 120.659 120.400 -0.090 0.000 2.259 123 K HA 0.618 4.944 4.320 0.011 0.000 0.249 123 K C -0.999 175.575 176.600 -0.043 0.000 0.942 123 K CA -0.724 55.522 56.287 -0.070 0.000 0.816 123 K CB 1.658 34.100 32.500 -0.096 0.000 1.155 123 K HN 0.372 nan 8.250 nan 0.000 0.428 124 A N 3.880 126.685 122.820 -0.025 0.000 2.289 124 A HA 0.429 4.755 4.320 0.011 0.000 0.298 124 A C -2.164 175.411 177.584 -0.015 0.000 1.208 124 A CA -1.270 50.761 52.037 -0.011 0.000 0.845 124 A CB 0.375 19.377 19.000 0.003 0.000 1.125 124 A HN 0.659 nan 8.150 nan 0.000 0.517 125 P HA 0.260 nan 4.420 nan 0.000 0.278 125 P C -2.258 175.038 177.300 -0.006 0.000 1.502 125 P CA -0.324 62.767 63.100 -0.014 0.000 1.114 125 P CB 0.014 31.703 31.700 -0.017 0.000 1.541 126 P HA 0.014 nan 4.420 nan 0.000 0.261 126 P C 1.117 178.416 177.300 -0.002 0.000 1.650 126 P CA 0.201 63.305 63.100 0.007 0.000 0.846 126 P CB -0.565 31.150 31.700 0.024 0.000 1.758 127 Q N -0.331 119.464 119.800 -0.009 0.000 2.368 127 Q HA -0.177 4.170 4.340 0.011 0.000 0.210 127 Q C 0.792 176.783 176.000 -0.015 0.000 0.982 127 Q CA 0.394 56.188 55.803 -0.015 0.000 0.884 127 Q CB -0.483 28.243 28.738 -0.019 0.000 0.933 127 Q HN 0.396 nan 8.270 nan 0.000 0.460 128 E N 1.739 121.932 120.200 -0.011 0.000 2.975 128 E HA -0.172 4.184 4.350 0.011 0.000 0.269 128 E C -1.019 175.573 176.600 -0.013 0.000 0.905 128 E CA 0.504 56.898 56.400 -0.011 0.000 0.967 128 E CB 0.463 30.156 29.700 -0.012 0.000 0.925 128 E HN 0.321 nan 8.360 nan 0.000 0.507 129 E N 3.168 123.363 120.200 -0.009 0.000 2.283 129 E HA 0.431 4.787 4.350 0.011 0.000 0.267 129 E C -0.512 176.086 176.600 -0.003 0.000 1.045 129 E CA -0.435 55.963 56.400 -0.004 0.000 0.884 129 E CB 1.235 30.935 29.700 -0.000 0.000 1.106 129 E HN 0.409 nan 8.360 nan 0.000 0.408 130 I N 2.226 122.796 120.570 -0.000 0.000 2.362 130 I HA 0.179 4.355 4.170 0.011 0.000 0.289 130 I C -0.262 175.858 176.117 0.004 0.000 0.994 130 I CA -0.735 60.555 61.300 -0.016 0.000 1.158 130 I CB 1.260 39.224 38.000 -0.059 0.000 1.315 130 I HN 0.239 nan 8.210 nan 0.000 0.451 131 E N 6.901 127.102 120.200 0.003 0.000 2.194 131 E HA 0.208 4.565 4.350 0.011 0.000 0.284 131 E C -1.024 175.559 176.600 -0.029 0.000 1.035 131 E CA -0.059 56.314 56.400 -0.045 0.000 0.836 131 E CB 1.779 31.441 29.700 -0.063 0.000 1.070 131 E HN 0.483 nan 8.360 nan 0.000 0.401 132 F N 3.856 123.664 119.950 -0.237 0.000 2.691 132 F HA 0.217 4.750 4.527 0.011 0.000 0.371 132 F C -0.861 174.782 175.800 -0.261 0.000 1.159 132 F CA -0.900 56.962 58.000 -0.230 0.000 1.174 132 F CB 0.709 39.608 39.000 -0.167 0.000 1.419 132 F HN 0.095 nan 8.300 nan 0.000 0.514 133 V N 4.207 123.910 119.914 -0.353 0.000 2.546 133 V HA 0.845 4.972 4.120 0.011 0.000 0.284 133 V C 0.298 176.118 176.094 -0.457 0.000 1.050 133 V CA 0.002 62.024 62.300 -0.464 0.000 0.981 133 V CB 0.963 32.421 31.823 -0.607 0.000 0.990 133 V HN 0.879 nan 8.190 nan 0.000 0.474 134 G N 3.722 112.285 108.800 -0.394 0.000 2.308 134 G HA2 0.318 4.285 3.960 0.011 0.000 0.288 134 G HA3 0.318 4.285 3.960 0.011 0.000 0.288 134 G C -0.558 174.192 174.900 -0.249 0.000 1.722 134 G CA -0.476 44.435 45.100 -0.315 0.000 0.924 134 G HN 0.476 nan 8.290 nan 0.000 0.732 135 E N 0.421 120.534 120.200 -0.144 0.000 2.601 135 E HA 0.047 4.403 4.350 0.011 0.000 0.219 135 E C 0.629 177.191 176.600 -0.064 0.000 0.964 135 E CA -0.423 55.912 56.400 -0.109 0.000 1.050 135 E CB 0.288 29.931 29.700 -0.095 0.000 1.068 135 E HN 0.661 nan 8.360 nan 0.000 0.496 136 H N 2.751 121.756 119.070 -0.109 0.000 3.001 136 H HA -0.003 4.559 4.556 0.011 0.000 0.334 136 H C -1.602 173.685 175.328 -0.067 0.000 1.034 136 H CA -0.936 55.068 56.048 -0.072 0.000 1.420 136 H CB 1.348 31.075 29.762 -0.059 0.000 1.405 136 H HN -0.217 nan 8.280 nan 0.000 0.593 137 P HA -0.196 nan 4.420 nan 0.000 0.218 137 P C 1.116 178.461 177.300 0.074 0.000 1.152 137 P CA 2.027 65.055 63.100 -0.121 0.000 0.857 137 P CB 0.238 31.808 31.700 -0.217 0.000 0.787 138 K N -1.208 119.397 120.400 0.342 0.000 2.097 138 K HA -0.074 4.252 4.320 0.011 0.000 0.205 138 K C 1.952 178.615 176.600 0.105 0.000 1.050 138 K CA 1.050 57.470 56.287 0.222 0.000 0.938 138 K CB -0.418 32.207 32.500 0.208 0.000 0.718 138 K HN 0.096 nan 8.250 nan 0.000 0.442 139 I N 1.210 121.824 120.570 0.073 0.000 2.286 139 I HA -0.193 3.983 4.170 0.011 0.000 0.245 139 I C 2.127 178.191 176.117 -0.088 0.000 1.104 139 I CA 1.332 62.598 61.300 -0.056 0.000 1.397 139 I CB -0.893 37.001 38.000 -0.177 0.000 1.072 139 I HN 0.168 nan 8.210 nan 0.000 0.417 140 L N 0.374 121.557 121.223 -0.067 0.000 2.131 140 L HA -0.213 4.133 4.340 0.011 0.000 0.210 140 L C 2.539 179.393 176.870 -0.026 0.000 1.092 140 L CA 1.304 56.103 54.840 -0.068 0.000 0.759 140 L CB -0.555 41.465 42.059 -0.064 0.000 0.903 140 L HN 0.328 nan 8.230 nan 0.000 0.435 141 E N 0.966 121.167 120.200 0.001 0.000 2.051 141 E HA -0.229 4.128 4.350 0.011 0.000 0.192 141 E C 2.324 178.938 176.600 0.023 0.000 0.991 141 E CA 1.224 57.634 56.400 0.017 0.000 0.799 141 E CB -0.020 29.703 29.700 0.038 0.000 0.748 141 E HN 0.460 nan 8.360 nan 0.000 0.449 142 I N 0.951 121.544 120.570 0.040 0.000 2.226 142 I HA -0.294 3.883 4.170 0.011 0.000 0.245 142 I C 2.457 178.609 176.117 0.058 0.000 1.100 142 I CA 1.293 62.630 61.300 0.061 0.000 1.374 142 I CB -0.187 37.883 38.000 0.116 0.000 1.057 142 I HN 0.053 nan 8.210 nan 0.000 0.413 143 K N 0.365 120.798 120.400 0.056 0.000 2.147 143 K HA -0.149 4.177 4.320 0.011 0.000 0.205 143 K C 2.216 178.824 176.600 0.013 0.000 1.049 143 K CA 1.183 57.501 56.287 0.051 0.000 0.936 143 K CB -0.131 32.364 32.500 -0.008 0.000 0.722 143 K HN 0.310 nan 8.250 nan 0.000 0.446 144 R N 0.262 120.764 120.500 0.004 0.000 2.153 144 R HA -0.035 4.311 4.340 0.011 0.000 0.218 144 R C 2.211 178.503 176.300 -0.013 0.000 1.072 144 R CA 0.491 56.592 56.100 0.002 0.000 0.990 144 R CB -0.104 30.195 30.300 -0.001 0.000 0.889 144 R HN 0.097 nan 8.270 nan 0.000 0.452 145 L N 0.839 122.048 121.223 -0.023 0.000 2.131 145 L HA -0.003 4.343 4.340 0.011 0.000 0.206 145 L C 1.860 178.673 176.870 -0.095 0.000 1.087 145 L CA 1.367 56.177 54.840 -0.051 0.000 0.767 145 L CB -0.122 41.916 42.059 -0.035 0.000 0.917 145 L HN 0.061 nan 8.230 nan 0.000 0.441 146 I N 0.462 120.968 120.570 -0.107 0.000 2.151 146 I HA -0.248 3.929 4.170 0.011 0.000 0.243 146 I C -0.371 175.639 176.117 -0.177 0.000 1.080 146 I CA 1.562 62.750 61.300 -0.188 0.000 1.339 146 I CB -1.523 36.299 38.000 -0.297 0.000 1.039 146 I HN 0.300 nan 8.210 nan 0.000 0.409 147 P HA -0.116 nan 4.420 nan 0.000 0.221 147 P C 1.239 178.547 177.300 0.014 0.000 1.150 147 P CA 1.325 64.480 63.100 0.092 0.000 0.800 147 P CB -0.020 31.805 31.700 0.208 0.000 0.787 148 K N -0.617 119.752 120.400 -0.053 0.000 2.103 148 K HA 0.033 4.360 4.320 0.011 0.000 0.204 148 K C 2.016 178.500 176.600 -0.194 0.000 1.052 148 K CA 0.986 57.218 56.287 -0.092 0.000 0.945 148 K CB -0.391 32.052 32.500 -0.096 0.000 0.722 148 K HN 0.168 nan 8.250 nan 0.000 0.443 149 I N 0.985 121.386 120.570 -0.282 0.000 2.439 149 I HA -0.181 3.996 4.170 0.011 0.000 0.251 149 I C 2.396 178.372 176.117 -0.236 0.000 1.139 149 I CA 0.659 61.669 61.300 -0.484 0.000 1.438 149 I CB -0.255 37.486 38.000 -0.431 0.000 1.085 149 I HN 0.116 nan 8.210 nan 0.000 0.427 150 A N 0.594 123.349 122.820 -0.109 0.000 1.969 150 A HA -0.144 4.182 4.320 0.011 0.000 0.218 150 A C 2.146 179.746 177.584 0.026 0.000 1.169 150 A CA 1.214 53.241 52.037 -0.017 0.000 0.635 150 A CB -0.286 18.729 19.000 0.025 0.000 0.810 150 A HN 0.285 nan 8.150 nan 0.000 0.445 151 K N 0.122 120.534 120.400 0.019 0.000 2.487 151 K HA 0.103 4.429 4.320 0.011 0.000 0.192 151 K C 0.688 177.323 176.600 0.058 0.000 1.027 151 K CA 0.106 56.415 56.287 0.036 0.000 1.054 151 K CB 0.051 32.567 32.500 0.027 0.000 0.824 151 K HN 0.382 nan 8.250 nan 0.000 0.510 152 S N 0.660 116.410 115.700 0.082 0.000 2.681 152 S HA 0.142 4.618 4.470 0.011 0.000 0.270 152 S C 0.771 175.455 174.600 0.141 0.000 1.209 152 S CA -0.404 57.885 58.200 0.148 0.000 0.988 152 S CB 1.285 64.668 63.200 0.304 0.000 1.006 152 S HN 0.099 nan 8.310 nan 0.000 0.558 153 K N 0.450 120.931 120.400 0.135 0.000 2.358 153 K HA 0.326 4.652 4.320 0.011 0.000 0.200 153 K C 0.356 177.023 176.600 0.112 0.000 1.030 153 K CA -0.122 56.231 56.287 0.110 0.000 1.097 153 K CB 0.158 32.705 32.500 0.078 0.000 0.862 153 K HN 0.685 nan 8.250 nan 0.000 0.534 154 A N 2.986 125.891 122.820 0.142 0.000 2.498 154 A HA 0.229 4.556 4.320 0.011 0.000 0.239 154 A C -2.422 175.239 177.584 0.128 0.000 1.068 154 A CA -0.868 51.213 52.037 0.074 0.000 0.766 154 A CB -0.089 18.864 19.000 -0.077 0.000 1.003 154 A HN 0.061 nan 8.150 nan 0.000 0.497 155 P HA 0.368 nan 4.420 nan 0.000 0.274 155 P C -0.906 176.467 177.300 0.122 0.000 1.237 155 P CA -0.227 62.921 63.100 0.080 0.000 0.793 155 P CB 0.832 32.550 31.700 0.029 0.000 0.977 156 V N 2.693 122.689 119.914 0.137 0.000 2.540 156 V HA 0.354 4.481 4.120 0.011 0.000 0.302 156 V C -0.318 175.839 176.094 0.105 0.000 1.035 156 V CA -0.669 61.725 62.300 0.157 0.000 0.873 156 V CB 1.680 33.600 31.823 0.161 0.000 0.992 156 V HN 0.342 nan 8.190 nan 0.000 0.428 157 L N 6.490 127.760 121.223 0.078 0.000 2.287 157 L HA 0.639 4.986 4.340 0.011 0.000 0.287 157 L C -0.557 176.365 176.870 0.086 0.000 1.022 157 L CA 0.203 55.077 54.840 0.057 0.000 0.814 157 L CB 1.003 43.056 42.059 -0.010 0.000 1.217 157 L HN 0.555 nan 8.230 nan 0.000 0.420 158 I N 4.939 125.570 120.570 0.101 0.000 2.307 158 I HA 0.299 4.476 4.170 0.011 0.000 0.289 158 I C -0.086 176.081 176.117 0.084 0.000 1.021 158 I CA -0.268 61.087 61.300 0.093 0.000 1.224 158 I CB 1.233 39.291 38.000 0.098 0.000 1.376 158 I HN 0.563 nan 8.210 nan 0.000 0.470 159 T N 4.529 119.142 114.554 0.098 0.000 2.875 159 T HA 0.766 5.123 4.350 0.011 0.000 0.284 159 T C 0.224 174.939 174.700 0.025 0.000 0.995 159 T CA -0.637 61.531 62.100 0.112 0.000 1.060 159 T CB 1.778 70.776 68.868 0.218 0.000 0.967 159 T HN 0.923 nan 8.240 nan 0.000 0.476 160 G N 1.509 110.313 108.800 0.007 0.000 2.377 160 G HA2 0.378 4.345 3.960 0.011 0.000 0.297 160 G HA3 0.378 4.345 3.960 0.011 0.000 0.297 160 G C -1.312 173.577 174.900 -0.019 0.000 1.547 160 G CA -0.899 44.141 45.100 -0.100 0.000 0.833 160 G HN 0.598 nan 8.290 nan 0.000 0.583 161 E N 0.030 120.218 120.200 -0.021 0.000 2.410 161 E HA 0.382 4.738 4.350 0.011 0.000 0.255 161 E C 0.433 177.042 176.600 0.015 0.000 1.194 161 E CA -0.127 56.281 56.400 0.014 0.000 0.955 161 E CB 0.500 30.215 29.700 0.026 0.000 0.988 161 E HN 0.350 nan 8.360 nan 0.000 0.461 162 S N 0.131 115.848 115.700 0.028 0.000 2.560 162 S HA 0.263 4.739 4.470 0.011 0.000 0.284 162 S C 0.845 175.467 174.600 0.036 0.000 1.327 162 S CA 0.394 58.614 58.200 0.034 0.000 1.055 162 S CB 0.750 63.971 63.200 0.036 0.000 0.868 162 S HN 0.821 nan 8.310 nan 0.000 0.506 163 G N 2.086 110.909 108.800 0.039 0.000 2.198 163 G HA2 -0.287 3.680 3.960 0.011 0.000 0.260 163 G HA3 -0.287 3.680 3.960 0.011 0.000 0.260 163 G C 0.514 175.431 174.900 0.028 0.000 1.025 163 G CA 0.491 45.614 45.100 0.038 0.000 0.769 163 G HN 0.964 nan 8.290 nan 0.000 0.507 164 T N -2.850 111.714 114.554 0.015 0.000 3.122 164 T HA 0.476 4.832 4.350 0.011 0.000 0.250 164 T C 1.925 176.629 174.700 0.006 0.000 1.067 164 T CA 1.090 63.189 62.100 -0.002 0.000 0.966 164 T CB 0.636 69.477 68.868 -0.045 0.000 1.002 164 T HN 2.115 nan 8.240 nan 0.000 0.542 165 G N 1.798 110.602 108.800 0.007 0.000 2.130 165 G HA2 -0.252 3.715 3.960 0.011 0.000 0.216 165 G HA3 -0.252 3.715 3.960 0.011 0.000 0.216 165 G C 0.702 175.535 174.900 -0.112 0.000 0.999 165 G CA 0.189 45.271 45.100 -0.031 0.000 0.686 165 G HN 0.516 nan 8.290 nan 0.000 0.515 166 K N -0.130 120.241 120.400 -0.048 0.000 2.103 166 K HA -0.089 4.237 4.320 0.011 0.000 0.207 166 K C 2.103 178.602 176.600 -0.168 0.000 1.048 166 K CA 1.566 57.829 56.287 -0.041 0.000 0.930 166 K CB -0.051 32.511 32.500 0.104 0.000 0.716 166 K HN 0.596 nan 8.250 nan 0.000 0.444 167 E N 1.253 121.355 120.200 -0.164 0.000 2.107 167 E HA -0.153 4.204 4.350 0.011 0.000 0.191 167 E C 1.941 178.274 176.600 -0.446 0.000 0.982 167 E CA 0.746 56.892 56.400 -0.423 0.000 0.809 167 E CB 0.024 29.659 29.700 -0.109 0.000 0.756 167 E HN 0.231 nan 8.360 nan 0.000 0.459 168 I N 0.750 121.111 120.570 -0.348 0.000 2.163 168 I HA -0.279 3.898 4.170 0.011 0.000 0.243 168 I C 2.361 178.141 176.117 -0.562 0.000 1.085 168 I CA 0.910 61.955 61.300 -0.425 0.000 1.347 168 I CB -0.257 37.492 38.000 -0.418 0.000 1.044 168 I HN 0.108 nan 8.210 nan 0.000 0.408 169 V N 1.111 120.667 119.914 -0.597 0.000 2.343 169 V HA -0.295 3.831 4.120 0.011 0.000 0.247 169 V C 2.747 178.603 176.094 -0.398 0.000 1.051 169 V CA 1.949 63.910 62.300 -0.566 0.000 1.036 169 V CB -1.077 30.494 31.823 -0.419 0.000 0.654 169 V HN 0.500 nan 8.190 nan 0.000 0.451 170 A N 0.007 122.592 122.820 -0.392 0.000 1.908 170 A HA -0.245 4.081 4.320 0.011 0.000 0.218 170 A C 2.398 179.857 177.584 -0.209 0.000 1.181 170 A CA 1.967 53.835 52.037 -0.282 0.000 0.627 170 A CB -0.510 18.127 19.000 -0.605 0.000 0.818 170 A HN 0.507 nan 8.150 nan 0.000 0.445 171 R N -0.665 119.521 120.500 -0.523 0.000 2.096 171 R HA -0.016 4.330 4.340 0.011 0.000 0.235 171 R C 2.101 178.235 176.300 -0.276 0.000 1.127 171 R CA 1.300 57.014 56.100 -0.644 0.000 0.968 171 R CB -0.510 29.339 30.300 -0.752 0.000 0.861 171 R HN 0.517 nan 8.270 nan 0.000 0.440 172 L N 0.467 121.506 121.223 -0.307 0.000 2.012 172 L HA -0.232 4.115 4.340 0.011 0.000 0.210 172 L C 2.421 179.130 176.870 -0.268 0.000 1.073 172 L CA 1.453 56.116 54.840 -0.295 0.000 0.748 172 L CB -0.463 41.315 42.059 -0.469 0.000 0.891 172 L HN 0.196 nan 8.230 nan 0.000 0.431 173 I N -0.932 119.501 120.570 -0.229 0.000 2.163 173 I HA -0.371 3.806 4.170 0.011 0.000 0.243 173 I C 2.641 178.791 176.117 0.054 0.000 1.085 173 I CA 1.569 62.801 61.300 -0.113 0.000 1.347 173 I CB -0.432 37.533 38.000 -0.057 0.000 1.044 173 I HN 0.330 nan 8.210 nan 0.000 0.408 174 H N 1.108 120.196 119.070 0.031 0.000 2.267 174 H HA -0.250 4.312 4.556 0.011 0.000 0.297 174 H C 2.300 177.687 175.328 0.099 0.000 1.080 174 H CA 2.215 58.328 56.048 0.108 0.000 1.278 174 H CB -0.132 29.760 29.762 0.217 0.000 1.365 174 H HN -0.010 nan 8.280 nan 0.000 0.489 175 R N -0.438 120.065 120.500 0.005 0.000 2.133 175 R HA -0.214 4.133 4.340 0.011 0.000 0.245 175 R C 1.994 178.343 176.300 0.081 0.000 1.137 175 R CA 2.261 58.372 56.100 0.018 0.000 0.947 175 R CB -1.119 29.282 30.300 0.167 0.000 0.865 175 R HN 0.457 nan 8.270 nan 0.000 0.437 176 Y N 0.181 120.415 120.300 -0.110 0.000 2.395 176 Y HA -0.015 4.541 4.550 0.010 0.000 0.293 176 Y C 2.594 178.444 175.900 -0.083 0.000 1.123 176 Y CA 1.052 59.102 58.100 -0.084 0.000 1.227 176 Y CB -0.806 37.616 38.460 -0.064 0.000 1.012 176 Y HN 0.301 nan 8.280 nan 0.000 0.552 177 S N -0.763 114.980 115.700 0.072 0.000 2.400 177 S HA -0.039 4.437 4.470 0.011 0.000 0.232 177 S C 2.157 176.743 174.600 -0.023 0.000 1.025 177 S CA 1.381 59.594 58.200 0.023 0.000 0.993 177 S CB -0.741 62.477 63.200 0.031 0.000 0.808 177 S HN 0.654 nan 8.310 nan 0.000 0.478 178 G N 0.907 109.656 108.800 -0.086 0.000 2.175 178 G HA2 -0.258 3.709 3.960 0.011 0.000 0.244 178 G HA3 -0.258 3.709 3.960 0.011 0.000 0.244 178 G C 0.147 174.997 174.900 -0.084 0.000 0.982 178 G CA 0.020 45.068 45.100 -0.086 0.000 0.641 178 G HN 0.661 nan 8.290 nan 0.000 0.527 179 R N 0.287 120.729 120.500 -0.097 0.000 2.570 179 R HA 0.303 4.650 4.340 0.011 0.000 0.277 179 R C 1.209 177.508 176.300 -0.002 0.000 1.039 179 R CA 0.043 56.133 56.100 -0.015 0.000 1.065 179 R CB 0.491 30.835 30.300 0.073 0.000 0.964 179 R HN -0.020 nan 8.270 nan 0.000 0.428 180 K N 1.675 122.104 120.400 0.048 0.000 2.314 180 K HA 0.028 4.354 4.320 0.011 0.000 0.198 180 K C 1.144 177.813 176.600 0.115 0.000 1.045 180 K CA 0.410 56.733 56.287 0.061 0.000 0.988 180 K CB 0.157 32.683 32.500 0.043 0.000 0.783 180 K HN 0.769 nan 8.250 nan 0.000 0.484 181 G N 0.820 109.707 108.800 0.144 0.000 2.683 181 G HA2 0.334 4.300 3.960 0.011 0.000 0.260 181 G HA3 0.334 4.300 3.960 0.011 0.000 0.260 181 G C -0.305 174.715 174.900 0.200 0.000 1.238 181 G CA -0.041 45.145 45.100 0.142 0.000 0.934 181 G HN 0.253 nan 8.290 nan 0.000 0.534 182 A N -0.955 121.927 122.820 0.104 0.000 2.287 182 A HA 0.575 4.902 4.320 0.011 0.000 0.273 182 A C -0.739 176.796 177.584 -0.080 0.000 1.091 182 A CA -0.516 51.559 52.037 0.064 0.000 0.817 182 A CB 0.554 19.577 19.000 0.038 0.000 1.069 182 A HN 0.734 nan 8.150 nan 0.000 0.492 183 F N 2.152 121.928 119.950 -0.291 0.000 2.350 183 F HA 0.497 5.031 4.527 0.011 0.000 0.365 183 F C -0.459 175.251 175.800 -0.150 0.000 1.122 183 F CA -0.327 57.440 58.000 -0.389 0.000 1.139 183 F CB 0.815 39.563 39.000 -0.420 0.000 1.220 183 F HN 0.204 nan 8.300 nan 0.000 0.499 184 V N 6.057 125.687 119.914 -0.473 0.000 2.347 184 V HA 0.241 4.368 4.120 0.011 0.000 0.280 184 V C -0.792 175.054 176.094 -0.412 0.000 1.021 184 V CA -0.740 61.381 62.300 -0.299 0.000 0.847 184 V CB 1.241 32.942 31.823 -0.203 0.000 0.990 184 V HN 0.685 nan 8.190 nan 0.000 0.444 185 D N 4.762 125.046 120.400 -0.193 0.000 2.217 185 D HA 0.521 5.168 4.640 0.011 0.000 0.243 185 D C -0.807 175.453 176.300 -0.066 0.000 1.054 185 D CA -0.691 53.269 54.000 -0.067 0.000 0.838 185 D CB 2.211 43.184 40.800 0.288 0.000 1.162 185 D HN 0.301 nan 8.370 nan 0.000 0.472 186 L N 2.238 123.375 121.223 -0.144 0.000 2.325 186 L HA 0.447 4.793 4.340 0.011 0.000 0.281 186 L C -1.071 175.703 176.870 -0.159 0.000 1.004 186 L CA -0.574 54.186 54.840 -0.133 0.000 0.823 186 L CB 1.392 43.360 42.059 -0.152 0.000 1.236 186 L HN 0.476 nan 8.230 nan 0.000 0.415 187 N N 3.987 122.632 118.700 -0.091 0.000 2.414 187 N HA 0.129 4.876 4.740 0.011 0.000 0.256 187 N C 0.177 175.647 175.510 -0.067 0.000 1.029 187 N CA -0.190 52.811 53.050 -0.083 0.000 0.948 187 N CB 1.118 39.588 38.487 -0.029 0.000 1.102 187 N HN 0.824 nan 8.380 nan 0.000 0.496 188 C N 2.456 121.709 119.300 -0.077 0.000 2.626 188 C HA 0.281 4.747 4.460 0.011 0.000 0.266 188 C C 1.934 176.914 174.990 -0.017 0.000 1.317 188 C CA 0.225 59.217 59.018 -0.044 0.000 1.716 188 C CB -1.496 26.218 27.740 -0.043 0.000 1.819 188 C HN 0.803 nan 8.230 nan 0.000 0.578 189 A N -0.230 122.580 122.820 -0.017 0.000 1.993 189 A HA 0.088 4.414 4.320 0.011 0.000 0.202 189 A C 2.049 179.633 177.584 0.001 0.000 1.461 189 A CA 0.941 52.977 52.037 -0.003 0.000 0.824 189 A CB -1.020 17.978 19.000 -0.002 0.000 1.024 189 A HN 0.317 nan 8.150 nan 0.000 0.507 190 S N -0.309 115.390 115.700 -0.002 0.000 2.488 190 S HA -0.020 4.456 4.470 0.011 0.000 0.246 190 S C 0.611 175.212 174.600 0.002 0.000 0.992 190 S CA 0.575 58.777 58.200 0.003 0.000 0.963 190 S CB -0.572 62.631 63.200 0.005 0.000 0.754 190 S HN 0.272 nan 8.310 nan 0.000 0.519 191 I N 2.190 122.761 120.570 0.001 0.000 2.437 191 I HA 0.414 4.590 4.170 0.011 0.000 0.298 191 I C -2.256 173.869 176.117 0.014 0.000 0.984 191 I CA -2.862 58.441 61.300 0.005 0.000 1.214 191 I CB 0.730 38.731 38.000 0.003 0.000 1.365 191 I HN -0.038 nan 8.210 nan 0.000 0.469 192 P HA 0.029 nan 4.420 nan 0.000 0.266 192 P C 0.681 178.004 177.300 0.037 0.000 1.193 192 P CA 0.042 63.159 63.100 0.028 0.000 0.770 192 P CB 0.450 32.171 31.700 0.034 0.000 0.836 193 Q N 1.624 121.444 119.800 0.033 0.000 2.146 193 Q HA -0.287 4.059 4.340 0.011 0.000 0.217 193 Q C 0.799 176.826 176.000 0.044 0.000 1.023 193 Q CA 2.112 57.934 55.803 0.033 0.000 0.903 193 Q CB -0.310 28.444 28.738 0.027 0.000 0.990 193 Q HN 0.631 nan 8.270 nan 0.000 0.413 194 E N -1.021 119.215 120.200 0.060 0.000 2.562 194 E HA 0.073 4.429 4.350 0.011 0.000 0.214 194 E C 0.948 177.632 176.600 0.140 0.000 0.979 194 E CA -0.236 56.209 56.400 0.075 0.000 1.002 194 E CB 0.495 30.223 29.700 0.047 0.000 1.048 194 E HN 0.075 nan 8.360 nan 0.000 0.488 195 L N 0.730 122.039 121.223 0.144 0.000 2.376 195 L HA -0.016 4.330 4.340 0.011 0.000 0.219 195 L C 2.104 179.058 176.870 0.139 0.000 1.133 195 L CA 1.038 55.982 54.840 0.174 0.000 0.816 195 L CB -0.354 41.750 42.059 0.075 0.000 0.933 195 L HN 0.159 nan 8.230 nan 0.000 0.449 196 A N -0.518 122.363 122.820 0.100 0.000 1.851 196 A HA -0.298 4.029 4.320 0.011 0.000 0.216 196 A C 2.301 179.959 177.584 0.123 0.000 1.195 196 A CA 1.890 53.972 52.037 0.075 0.000 0.622 196 A CB -0.672 18.358 19.000 0.050 0.000 0.831 196 A HN 0.491 nan 8.150 nan 0.000 0.444 197 E N -0.373 119.928 120.200 0.169 0.000 2.219 197 E HA -0.199 4.157 4.350 0.011 0.000 0.198 197 E C 2.010 178.826 176.600 0.360 0.000 0.998 197 E CA 1.372 57.937 56.400 0.275 0.000 0.818 197 E CB -0.111 29.682 29.700 0.156 0.000 0.741 197 E HN 0.618 nan 8.360 nan 0.000 0.477 198 S N -0.368 115.519 115.700 0.312 0.000 2.406 198 S HA -0.060 4.416 4.470 0.011 0.000 0.224 198 S C 1.753 176.503 174.600 0.249 0.000 1.030 198 S CA 0.427 58.858 58.200 0.386 0.000 0.958 198 S CB -0.074 63.469 63.200 0.571 0.000 0.811 198 S HN 0.235 nan 8.310 nan 0.000 0.489 199 E N 1.236 121.519 120.200 0.138 0.000 2.110 199 E HA -0.062 4.295 4.350 0.011 0.000 0.193 199 E C 2.033 178.613 176.600 -0.034 0.000 0.988 199 E CA 0.883 57.307 56.400 0.040 0.000 0.804 199 E CB -0.317 29.385 29.700 0.003 0.000 0.745 199 E HN 0.521 nan 8.360 nan 0.000 0.458 200 L N -0.958 120.217 121.223 -0.080 0.000 2.068 200 L HA -0.055 4.292 4.340 0.011 0.000 0.204 200 L C 2.066 178.632 176.870 -0.506 0.000 1.076 200 L CA 0.867 55.493 54.840 -0.358 0.000 0.753 200 L CB -0.176 41.557 42.059 -0.543 0.000 0.910 200 L HN 0.058 nan 8.230 nan 0.000 0.439 201 F N -0.273 119.608 119.950 -0.115 0.000 2.754 201 F HA 0.297 4.830 4.527 0.010 0.000 0.297 201 F C 1.511 177.383 175.800 0.121 0.000 1.122 201 F CA 0.384 58.332 58.000 -0.087 0.000 1.400 201 F CB -0.341 38.666 39.000 0.012 0.000 1.117 201 F HN 0.125 nan 8.300 nan 0.000 0.587 202 G N 0.587 109.532 108.800 0.242 0.000 2.880 202 G HA2 -0.191 3.775 3.960 0.011 0.000 0.617 202 G HA3 -0.191 3.775 3.960 0.011 0.000 0.617 202 G C -0.891 174.169 174.900 0.266 0.000 1.493 202 G CA -0.181 45.023 45.100 0.173 0.000 0.916 202 G HN 0.699 nan 8.290 nan 0.000 0.553 203 H N -1.391 117.794 119.070 0.192 0.000 2.894 203 H HA 0.890 5.450 4.556 0.007 0.000 0.368 203 H C -0.494 174.914 175.328 0.134 0.000 1.181 203 H CA -0.488 55.672 56.048 0.187 0.000 1.146 203 H CB 2.344 32.261 29.762 0.259 0.000 1.839 203 H HN 0.738 nan 8.280 nan 0.000 0.557 204 E N 2.081 122.415 120.200 0.223 0.000 2.367 204 E HA 0.171 4.527 4.350 0.011 0.000 0.292 204 E C -0.961 175.716 176.600 0.128 0.000 0.900 204 E CA -0.734 55.745 56.400 0.130 0.000 0.807 204 E CB 0.990 30.733 29.700 0.072 0.000 1.337 204 E HN 0.909 nan 8.360 nan 0.000 0.394 205 K N 3.112 123.588 120.400 0.127 0.000 3.343 205 K HA -0.131 4.195 4.320 0.011 0.000 0.280 205 K C 0.263 176.921 176.600 0.098 0.000 1.330 205 K CA 1.013 57.355 56.287 0.093 0.000 0.824 205 K CB -1.677 30.861 32.500 0.063 0.000 1.603 205 K HN 1.090 nan 8.250 nan 0.000 0.518 206 G N -1.011 107.875 108.800 0.143 0.000 2.270 206 G HA2 -0.125 3.841 3.960 0.011 0.000 0.224 206 G HA3 -0.125 3.841 3.960 0.011 0.000 0.224 206 G C 0.752 175.704 174.900 0.087 0.000 1.079 206 G CA 0.715 45.883 45.100 0.113 0.000 0.807 206 G HN 0.806 nan 8.290 nan 0.000 0.492 207 A N -0.718 122.177 122.820 0.125 0.000 1.892 207 A HA 0.321 4.647 4.320 0.011 0.000 0.218 207 A C 1.142 178.657 177.584 -0.116 0.000 1.188 207 A CA 1.363 53.417 52.037 0.029 0.000 0.631 207 A CB -0.216 18.857 19.000 0.120 0.000 0.822 207 A HN 0.806 nan 8.150 nan 0.000 0.447 208 F N -0.452 119.414 119.950 -0.140 0.000 2.370 208 F HA 0.289 4.820 4.527 0.008 0.000 0.319 208 F C 1.067 176.820 175.800 -0.077 0.000 1.129 208 F CA -0.378 57.548 58.000 -0.125 0.000 1.109 208 F CB 0.613 39.498 39.000 -0.192 0.000 1.262 208 F HN -0.180 nan 8.300 nan 0.000 0.534 209 T N 2.460 117.085 114.554 0.118 0.000 2.642 209 T HA 0.252 4.609 4.350 0.011 0.000 0.258 209 T C 0.464 175.198 174.700 0.056 0.000 1.022 209 T CA 0.821 62.956 62.100 0.058 0.000 1.266 209 T CB -1.130 67.768 68.868 0.049 0.000 0.987 209 T HN 1.088 nan 8.240 nan 0.000 0.518 210 G N 2.238 111.064 108.800 0.043 0.000 2.460 210 G HA2 0.043 4.010 3.960 0.011 0.000 0.259 210 G HA3 0.043 4.010 3.960 0.011 0.000 0.259 210 G C 0.473 175.401 174.900 0.048 0.000 0.959 210 G CA -0.189 44.935 45.100 0.040 0.000 1.330 210 G HN 1.055 nan 8.290 nan 0.000 0.451 211 A N 1.572 124.429 122.820 0.062 0.000 1.935 211 A HA 0.624 4.951 4.320 0.011 0.000 0.202 211 A C 1.704 179.340 177.584 0.086 0.000 1.772 211 A CA 1.300 53.382 52.037 0.075 0.000 1.013 211 A CB -0.011 19.041 19.000 0.087 0.000 1.077 211 A HN 1.731 nan 8.150 nan 0.000 0.565 212 L N 0.363 121.645 121.223 0.097 0.000 4.668 212 L HA -0.166 4.180 4.340 0.011 0.000 0.439 212 L C 0.465 177.390 176.870 0.091 0.000 1.120 212 L CA 1.663 56.554 54.840 0.085 0.000 0.961 212 L CB -2.617 39.477 42.059 0.057 0.000 1.918 212 L HN 0.733 nan 8.230 nan 0.000 0.926 213 T N -2.685 111.943 114.554 0.123 0.000 2.770 213 T HA 0.525 4.882 4.350 0.011 0.000 0.283 213 T C 0.223 174.996 174.700 0.121 0.000 0.988 213 T CA -0.894 61.269 62.100 0.105 0.000 0.957 213 T CB 2.198 71.122 68.868 0.093 0.000 0.930 213 T HN 0.280 nan 8.240 nan 0.000 0.443 214 R N 2.376 122.905 120.500 0.049 0.000 2.543 214 R HA 0.324 4.671 4.340 0.011 0.000 0.277 214 R C -0.408 175.812 176.300 -0.132 0.000 1.074 214 R CA -0.349 55.738 56.100 -0.023 0.000 1.076 214 R CB 0.568 30.865 30.300 -0.005 0.000 0.993 214 R HN 0.735 nan 8.270 nan 0.000 0.459 215 K N 3.746 123.936 120.400 -0.349 0.000 2.482 215 K HA 0.234 4.560 4.320 0.011 0.000 0.251 215 K C -1.088 175.381 176.600 -0.218 0.000 0.936 215 K CA -0.706 55.378 56.287 -0.339 0.000 0.791 215 K CB 1.402 33.576 32.500 -0.544 0.000 1.213 215 K HN 0.503 nan 8.250 nan 0.000 0.428 216 K N 1.536 121.882 120.400 -0.089 0.000 2.298 216 K HA 0.211 4.537 4.320 0.011 0.000 0.280 216 K C 0.544 177.142 176.600 -0.003 0.000 1.032 216 K CA -0.541 55.739 56.287 -0.012 0.000 0.958 216 K CB 0.986 33.491 32.500 0.008 0.000 0.978 216 K HN 0.677 nan 8.250 nan 0.000 0.472 217 G N 1.562 110.391 108.800 0.047 0.000 2.572 217 G HA2 0.007 3.973 3.960 0.011 0.000 0.261 217 G HA3 0.007 3.973 3.960 0.011 0.000 0.261 217 G C 0.583 175.441 174.900 -0.071 0.000 1.197 217 G CA -0.608 44.483 45.100 -0.016 0.000 0.870 217 G HN 0.513 nan 8.290 nan 0.000 0.548 218 K N 0.531 120.852 120.400 -0.132 0.000 2.097 218 K HA -0.065 4.262 4.320 0.011 0.000 0.206 218 K C 2.537 179.028 176.600 -0.180 0.000 1.049 218 K CA 0.612 56.813 56.287 -0.144 0.000 0.933 218 K CB -0.419 31.982 32.500 -0.164 0.000 0.717 218 K HN 0.445 nan 8.250 nan 0.000 0.442 219 L N 1.100 122.137 121.223 -0.310 0.000 2.021 219 L HA -0.252 4.095 4.340 0.011 0.000 0.215 219 L C 2.711 179.534 176.870 -0.079 0.000 1.074 219 L CA 1.696 56.337 54.840 -0.330 0.000 0.760 219 L CB -0.401 41.179 42.059 -0.799 0.000 0.889 219 L HN 0.315 nan 8.230 nan 0.000 0.433 220 E N 0.178 120.403 120.200 0.042 0.000 2.106 220 E HA -0.194 4.162 4.350 0.011 0.000 0.192 220 E C 2.283 178.914 176.600 0.053 0.000 0.984 220 E CA 0.723 57.211 56.400 0.146 0.000 0.806 220 E CB -0.006 29.824 29.700 0.216 0.000 0.750 220 E HN 0.455 nan 8.360 nan 0.000 0.458 221 L N 0.136 121.363 121.223 0.006 0.000 2.362 221 L HA -0.041 4.306 4.340 0.011 0.000 0.219 221 L C 2.071 178.931 176.870 -0.017 0.000 1.134 221 L CA 0.737 55.573 54.840 -0.007 0.000 0.807 221 L CB -0.031 42.013 42.059 -0.025 0.000 0.927 221 L HN 0.164 nan 8.230 nan 0.000 0.447 222 A N -1.690 121.109 122.820 -0.034 0.000 2.308 222 A HA 0.001 4.327 4.320 0.011 0.000 0.217 222 A C 0.451 178.036 177.584 0.001 0.000 1.216 222 A CA -0.307 51.703 52.037 -0.045 0.000 0.864 222 A CB -0.305 18.637 19.000 -0.097 0.000 0.902 222 A HN 0.210 nan 8.150 nan 0.000 0.499 223 D N 1.037 121.452 120.400 0.025 0.000 2.658 223 D HA -0.027 4.620 4.640 0.011 0.000 0.230 223 D C 0.605 176.936 176.300 0.052 0.000 1.118 223 D CA 1.168 55.195 54.000 0.044 0.000 0.848 223 D CB 0.062 40.892 40.800 0.049 0.000 1.160 223 D HN 0.433 nan 8.370 nan 0.000 0.497 224 Q N 0.183 120.017 119.800 0.058 0.000 2.393 224 Q HA -0.227 4.119 4.340 0.011 0.000 0.235 224 Q C 0.526 176.590 176.000 0.107 0.000 0.823 224 Q CA 1.093 56.940 55.803 0.072 0.000 1.284 224 Q CB -1.677 27.098 28.738 0.063 0.000 1.669 224 Q HN 0.626 nan 8.270 nan 0.000 0.597 225 G N -0.816 108.047 108.800 0.106 0.000 3.211 225 G HA2 0.646 4.613 3.960 0.011 0.000 0.167 225 G HA3 0.646 4.613 3.960 0.011 0.000 0.167 225 G C -0.887 174.085 174.900 0.120 0.000 1.212 225 G CA -0.039 45.164 45.100 0.171 0.000 0.928 225 G HN -0.008 nan 8.290 nan 0.000 0.607 226 T N 0.546 115.098 114.554 -0.004 0.000 2.841 226 T HA 0.461 4.818 4.350 0.011 0.000 0.285 226 T C -1.242 173.300 174.700 -0.262 0.000 0.991 226 T CA -0.185 61.889 62.100 -0.042 0.000 0.966 226 T CB 1.665 70.598 68.868 0.107 0.000 0.962 226 T HN 0.390 nan 8.240 nan 0.000 0.438 227 L N 4.583 125.696 121.223 -0.183 0.000 2.257 227 L HA 0.652 4.999 4.340 0.011 0.000 0.290 227 L C -1.144 175.616 176.870 -0.183 0.000 1.044 227 L CA -0.672 54.026 54.840 -0.237 0.000 0.810 227 L CB 0.254 42.212 42.059 -0.168 0.000 1.193 227 L HN 0.602 nan 8.230 nan 0.000 0.425 228 F N 6.485 126.144 119.950 -0.485 0.000 2.361 228 F HA 0.484 5.017 4.527 0.011 0.000 0.364 228 F C -0.964 174.722 175.800 -0.190 0.000 1.120 228 F CA -0.971 56.836 58.000 -0.321 0.000 1.102 228 F CB 0.644 39.409 39.000 -0.392 0.000 1.183 228 F HN 0.308 nan 8.300 nan 0.000 0.476 229 L N 6.272 127.178 121.223 -0.530 0.000 2.288 229 L HA 0.237 4.583 4.340 0.011 0.000 0.283 229 L C -0.130 176.281 176.870 -0.764 0.000 1.072 229 L CA -0.567 53.966 54.840 -0.511 0.000 0.862 229 L CB 0.221 42.132 42.059 -0.246 0.000 1.245 229 L HN 0.489 nan 8.230 nan 0.000 0.432 230 D N 3.252 123.136 120.400 -0.860 0.000 2.351 230 D HA -0.008 4.638 4.640 0.011 0.000 0.251 230 D C 0.630 176.768 176.300 -0.270 0.000 1.137 230 D CA 0.126 53.745 54.000 -0.635 0.000 0.879 230 D CB 0.913 41.483 40.800 -0.384 0.000 1.181 230 D HN 0.412 nan 8.370 nan 0.000 0.448 231 E N 2.231 122.330 120.200 -0.167 0.000 2.183 231 E HA -0.195 4.162 4.350 0.011 0.000 0.196 231 E C 0.595 177.158 176.600 -0.061 0.000 1.364 231 E CA 0.310 56.661 56.400 -0.083 0.000 0.700 231 E CB -1.362 28.311 29.700 -0.045 0.000 1.106 231 E HN 0.273 nan 8.360 nan 0.000 0.347 232 V N 1.143 121.018 119.914 -0.065 0.000 2.660 232 V HA -0.216 3.911 4.120 0.011 0.000 0.257 232 V C 1.967 178.153 176.094 0.154 0.000 1.088 232 V CA 2.703 65.022 62.300 0.032 0.000 1.106 232 V CB -0.483 31.379 31.823 0.064 0.000 0.686 232 V HN 0.636 nan 8.190 nan 0.000 0.481 233 G N -0.812 108.006 108.800 0.029 0.000 2.498 233 G HA2 -0.163 3.804 3.960 0.011 0.000 0.219 233 G HA3 -0.163 3.804 3.960 0.011 0.000 0.219 233 G C 1.221 176.201 174.900 0.133 0.000 1.119 233 G CA 0.560 45.689 45.100 0.049 0.000 0.766 233 G HN 0.574 nan 8.290 nan 0.000 0.552 234 E N -0.038 120.211 120.200 0.080 0.000 2.465 234 E HA 0.175 4.532 4.350 0.011 0.000 0.191 234 E C 0.625 177.264 176.600 0.064 0.000 1.053 234 E CA -0.210 56.226 56.400 0.060 0.000 0.869 234 E CB 0.202 29.917 29.700 0.025 0.000 0.977 234 E HN 0.375 nan 8.360 nan 0.000 0.483 235 L N 2.103 123.384 121.223 0.096 0.000 2.349 235 L HA 0.083 4.430 4.340 0.011 0.000 0.275 235 L C 0.342 177.234 176.870 0.037 0.000 1.115 235 L CA -0.561 54.314 54.840 0.059 0.000 0.820 235 L CB 0.498 42.590 42.059 0.055 0.000 1.135 235 L HN -0.192 nan 8.230 nan 0.000 0.445 236 D N 1.758 122.171 120.400 0.021 0.000 2.515 236 D HA -0.123 4.523 4.640 0.011 0.000 0.232 236 D C 0.711 176.997 176.300 -0.023 0.000 1.157 236 D CA 0.380 54.383 54.000 0.005 0.000 0.871 236 D CB 0.586 41.389 40.800 0.007 0.000 1.200 236 D HN 0.472 nan 8.370 nan 0.000 0.466 237 Q N 1.027 120.807 119.800 -0.033 0.000 2.488 237 Q HA -0.100 4.246 4.340 0.011 0.000 0.211 237 Q C 1.732 177.695 176.000 -0.061 0.000 0.967 237 Q CA 0.792 56.554 55.803 -0.067 0.000 0.926 237 Q CB 0.207 28.913 28.738 -0.053 0.000 0.992 237 Q HN 0.374 nan 8.270 nan 0.000 0.506 238 R N -1.390 119.086 120.500 -0.039 0.000 2.066 238 R HA -0.036 4.311 4.340 0.011 0.000 0.224 238 R C 1.781 178.065 176.300 -0.027 0.000 1.122 238 R CA 1.134 57.212 56.100 -0.037 0.000 0.974 238 R CB 0.034 30.314 30.300 -0.033 0.000 0.871 238 R HN 0.171 nan 8.270 nan 0.000 0.435 239 V N 1.523 121.435 119.914 -0.003 0.000 2.295 239 V HA -0.261 3.865 4.120 0.011 0.000 0.246 239 V C 2.282 178.386 176.094 0.017 0.000 1.049 239 V CA 1.925 64.253 62.300 0.046 0.000 1.024 239 V CB -0.722 31.138 31.823 0.061 0.000 0.648 239 V HN 0.425 nan 8.190 nan 0.000 0.447 240 Q N 0.165 119.929 119.800 -0.060 0.000 2.096 240 Q HA -0.275 4.072 4.340 0.011 0.000 0.208 240 Q C 2.433 178.372 176.000 -0.101 0.000 0.993 240 Q CA 2.129 57.843 55.803 -0.148 0.000 0.862 240 Q CB -0.494 28.054 28.738 -0.317 0.000 0.915 240 Q HN 0.700 nan 8.270 nan 0.000 0.416 241 A N 1.270 124.046 122.820 -0.073 0.000 1.873 241 A HA -0.200 4.127 4.320 0.011 0.000 0.215 241 A C 1.936 179.520 177.584 -0.001 0.000 1.186 241 A CA 1.501 53.511 52.037 -0.045 0.000 0.616 241 A CB -0.300 18.673 19.000 -0.045 0.000 0.823 241 A HN 0.190 nan 8.150 nan 0.000 0.442 242 K N -0.824 119.590 120.400 0.023 0.000 2.026 242 K HA -0.135 4.191 4.320 0.011 0.000 0.208 242 K C 1.930 178.651 176.600 0.201 0.000 1.048 242 K CA 1.427 57.766 56.287 0.087 0.000 0.929 242 K CB -0.440 32.082 32.500 0.035 0.000 0.713 242 K HN 0.368 nan 8.250 nan 0.000 0.439 243 L N 1.548 122.870 121.223 0.166 0.000 2.042 243 L HA -0.174 4.172 4.340 0.011 0.000 0.210 243 L C 2.098 178.995 176.870 0.045 0.000 1.076 243 L CA 1.356 56.243 54.840 0.078 0.000 0.749 243 L CB -0.579 41.483 42.059 0.005 0.000 0.893 243 L HN 0.124 nan 8.230 nan 0.000 0.432 244 L N -0.034 121.204 121.223 0.025 0.000 1.989 244 L HA -0.239 4.107 4.340 0.011 0.000 0.211 244 L C 2.763 179.658 176.870 0.042 0.000 1.071 244 L CA 2.234 57.086 54.840 0.019 0.000 0.749 244 L CB -0.738 41.319 42.059 -0.003 0.000 0.890 244 L HN 0.378 nan 8.230 nan 0.000 0.431 245 R N -1.231 119.304 120.500 0.057 0.000 2.127 245 R HA -0.129 4.218 4.340 0.011 0.000 0.238 245 R C 2.007 178.365 176.300 0.097 0.000 1.134 245 R CA 1.611 57.752 56.100 0.069 0.000 0.975 245 R CB -0.244 30.097 30.300 0.068 0.000 0.865 245 R HN 0.386 nan 8.270 nan 0.000 0.447 246 V N 0.943 120.930 119.914 0.121 0.000 2.323 246 V HA -0.215 3.912 4.120 0.011 0.000 0.244 246 V C 2.253 178.394 176.094 0.078 0.000 1.041 246 V CA 1.580 63.957 62.300 0.129 0.000 1.025 246 V CB -0.320 31.563 31.823 0.099 0.000 0.656 246 V HN 0.348 nan 8.190 nan 0.000 0.451 247 L N -0.321 120.931 121.223 0.048 0.000 2.127 247 L HA -0.215 4.132 4.340 0.011 0.000 0.211 247 L C 2.473 179.367 176.870 0.041 0.000 1.089 247 L CA 1.752 56.613 54.840 0.036 0.000 0.757 247 L CB -0.611 41.463 42.059 0.026 0.000 0.899 247 L HN 0.430 nan 8.230 nan 0.000 0.434 248 E N -0.649 119.578 120.200 0.046 0.000 2.122 248 E HA -0.119 4.237 4.350 0.011 0.000 0.190 248 E C 2.087 178.713 176.600 0.044 0.000 0.977 248 E CA 1.572 57.996 56.400 0.040 0.000 0.820 248 E CB 0.129 29.851 29.700 0.037 0.000 0.770 248 E HN 0.560 nan 8.360 nan 0.000 0.462 249 T N -3.601 110.987 114.554 0.058 0.000 3.040 249 T HA 0.218 4.574 4.350 0.011 0.000 0.252 249 T C 1.672 176.410 174.700 0.063 0.000 1.064 249 T CA 0.455 62.590 62.100 0.058 0.000 1.110 249 T CB 0.585 69.493 68.868 0.066 0.000 0.921 249 T HN 0.232 nan 8.240 nan 0.000 0.480 250 G N 1.483 110.330 108.800 0.078 0.000 2.155 250 G HA2 -0.223 3.744 3.960 0.011 0.000 0.257 250 G HA3 -0.223 3.744 3.960 0.011 0.000 0.257 250 G C 0.208 175.173 174.900 0.108 0.000 0.983 250 G CA 0.602 45.752 45.100 0.084 0.000 0.676 250 G HN 1.451 nan 8.290 nan 0.000 0.528 251 S N -0.962 114.817 115.700 0.132 0.000 2.661 251 S HA 0.967 5.443 4.470 0.011 0.000 0.285 251 S C -0.567 174.199 174.600 0.277 0.000 1.138 251 S CA -0.179 58.103 58.200 0.137 0.000 0.855 251 S CB 2.944 66.167 63.200 0.038 0.000 1.136 251 S HN 1.792 nan 8.310 nan 0.000 0.484 252 F N -1.619 118.386 119.950 0.091 0.000 3.052 252 F HA 0.853 5.387 4.527 0.011 0.000 0.323 252 F C -1.108 174.768 175.800 0.128 0.000 1.178 252 F CA -0.505 57.587 58.000 0.154 0.000 0.892 252 F CB 1.035 40.208 39.000 0.289 0.000 1.416 252 F HN 0.908 nan 8.300 nan 0.000 0.488 253 T N -1.195 113.530 114.554 0.285 0.000 2.906 253 T HA 0.634 4.990 4.350 0.011 0.000 0.295 253 T C -0.700 174.240 174.700 0.400 0.000 1.075 253 T CA -1.164 60.989 62.100 0.089 0.000 1.005 253 T CB 2.078 70.971 68.868 0.042 0.000 1.136 253 T HN 0.900 nan 8.240 nan 0.000 0.498 254 R N 0.307 120.959 120.500 0.252 0.000 2.738 254 R HA 0.391 4.737 4.340 0.011 0.000 0.275 254 R C 0.003 176.421 176.300 0.197 0.000 1.121 254 R CA -0.758 55.538 56.100 0.326 0.000 1.207 254 R CB 0.284 30.715 30.300 0.219 0.000 1.141 254 R HN 0.547 nan 8.270 nan 0.000 0.571 255 L N 1.646 122.992 121.223 0.205 0.000 2.456 255 L HA 0.085 4.431 4.340 0.011 0.000 0.277 255 L C 1.242 178.173 176.870 0.102 0.000 1.124 255 L CA 0.638 55.544 54.840 0.110 0.000 0.880 255 L CB 0.573 42.714 42.059 0.136 0.000 1.192 255 L HN 1.094 nan 8.230 nan 0.000 0.463 256 G N 2.476 111.302 108.800 0.043 0.000 2.232 256 G HA2 -0.190 3.777 3.960 0.011 0.000 0.226 256 G HA3 -0.190 3.777 3.960 0.011 0.000 0.226 256 G C 0.396 175.318 174.900 0.036 0.000 0.996 256 G CA -0.274 44.848 45.100 0.037 0.000 0.626 256 G HN 0.909 nan 8.290 nan 0.000 0.509 257 G N -0.663 108.165 108.800 0.046 0.000 2.509 257 G HA2 0.518 4.485 3.960 0.011 0.000 0.328 257 G HA3 0.518 4.485 3.960 0.011 0.000 0.328 257 G C 0.187 175.095 174.900 0.013 0.000 1.194 257 G CA 0.347 45.465 45.100 0.031 0.000 0.967 257 G HN 0.440 nan 8.290 nan 0.000 0.488 258 N N -1.312 117.387 118.700 -0.001 0.000 2.159 258 N HA 0.010 4.757 4.740 0.011 0.000 0.217 258 N C 0.457 175.952 175.510 -0.025 0.000 1.223 258 N CA -0.214 52.829 53.050 -0.011 0.000 0.896 258 N CB 0.443 38.925 38.487 -0.009 0.000 1.064 258 N HN 0.516 nan 8.380 nan 0.000 0.518 259 Q N 1.372 121.152 119.800 -0.034 0.000 2.286 259 Q HA 0.045 4.392 4.340 0.011 0.000 0.267 259 Q C -0.617 175.324 176.000 -0.098 0.000 1.028 259 Q CA -0.096 55.674 55.803 -0.054 0.000 0.901 259 Q CB 0.572 29.280 28.738 -0.051 0.000 1.183 259 Q HN -0.026 nan 8.270 nan 0.000 0.392 260 K N 4.201 124.547 120.400 -0.090 0.000 2.379 260 K HA 0.221 4.548 4.320 0.011 0.000 0.284 260 K C -0.902 175.592 176.600 -0.177 0.000 1.044 260 K CA 0.238 56.454 56.287 -0.119 0.000 0.974 260 K CB 0.387 32.846 32.500 -0.067 0.000 0.962 260 K HN 0.490 nan 8.250 nan 0.000 0.474 261 I N 4.008 124.389 120.570 -0.315 0.000 2.418 261 I HA 0.223 4.399 4.170 0.011 0.000 0.287 261 I C -0.191 175.775 176.117 -0.253 0.000 1.008 261 I CA -0.757 60.325 61.300 -0.363 0.000 1.104 261 I CB 1.875 39.476 38.000 -0.664 0.000 1.264 261 I HN 0.523 nan 8.210 nan 0.000 0.438 262 E N 5.846 125.986 120.200 -0.101 0.000 2.200 262 E HA 0.475 4.832 4.350 0.011 0.000 0.283 262 E C -0.822 175.803 176.600 0.041 0.000 1.015 262 E CA -0.549 55.846 56.400 -0.009 0.000 0.819 262 E CB 2.318 32.018 29.700 -0.001 0.000 1.081 262 E HN 0.377 nan 8.360 nan 0.000 0.397 263 V N 0.231 120.208 119.914 0.106 0.000 3.019 263 V HA 0.475 4.601 4.120 0.011 0.000 0.317 263 V C -0.483 175.658 176.094 0.079 0.000 1.094 263 V CA -1.039 61.331 62.300 0.116 0.000 1.000 263 V CB 1.995 33.927 31.823 0.182 0.000 1.060 263 V HN 0.620 nan 8.190 nan 0.000 0.443 264 D N 1.825 122.264 120.400 0.064 0.000 2.375 264 D HA 0.522 5.168 4.640 0.011 0.000 0.259 264 D C -0.666 175.663 176.300 0.050 0.000 1.235 264 D CA -0.308 53.724 54.000 0.053 0.000 0.924 264 D CB 0.709 41.539 40.800 0.049 0.000 1.143 264 D HN 0.799 nan 8.370 nan 0.000 0.529 265 I N -0.532 120.063 120.570 0.041 0.000 2.608 265 I HA 0.614 4.790 4.170 0.011 0.000 0.295 265 I C -0.542 175.599 176.117 0.040 0.000 1.049 265 I CA -1.134 60.184 61.300 0.030 0.000 1.063 265 I CB 2.072 40.068 38.000 -0.006 0.000 1.248 265 I HN 0.023 nan 8.210 nan 0.000 0.424 266 R N 4.314 124.848 120.500 0.057 0.000 2.221 266 R HA 0.504 4.850 4.340 0.011 0.000 0.327 266 R C -1.374 174.957 176.300 0.053 0.000 1.033 266 R CA -0.483 55.661 56.100 0.073 0.000 0.887 266 R CB 1.520 31.888 30.300 0.114 0.000 1.057 266 R HN 0.663 nan 8.270 nan 0.000 0.455 267 V N 7.260 127.202 119.914 0.047 0.000 2.383 267 V HA 0.382 4.508 4.120 0.011 0.000 0.275 267 V C 0.565 176.702 176.094 0.072 0.000 1.036 267 V CA -0.421 61.897 62.300 0.030 0.000 0.889 267 V CB 1.310 33.138 31.823 0.010 0.000 0.985 267 V HN 0.583 nan 8.190 nan 0.000 0.459 268 I N 3.941 124.571 120.570 0.101 0.000 2.433 268 I HA 0.534 4.711 4.170 0.011 0.000 0.292 268 I C 0.040 176.283 176.117 0.209 0.000 1.001 268 I CA -0.028 61.384 61.300 0.187 0.000 1.119 268 I CB 2.085 40.241 38.000 0.261 0.000 1.289 268 I HN 0.543 nan 8.210 nan 0.000 0.438 269 S N 3.704 119.497 115.700 0.155 0.000 2.600 269 S HA 0.902 5.379 4.470 0.011 0.000 0.300 269 S C -0.689 173.977 174.600 0.111 0.000 1.087 269 S CA -0.692 57.534 58.200 0.044 0.000 0.965 269 S CB 2.294 65.500 63.200 0.010 0.000 1.089 269 S HN 0.738 nan 8.310 nan 0.000 0.496 270 A N 0.995 123.815 122.820 0.001 0.000 2.515 270 A HA 0.882 5.209 4.320 0.011 0.000 0.298 270 A C -0.609 176.968 177.584 -0.011 0.000 1.059 270 A CA -0.684 51.398 52.037 0.075 0.000 0.698 270 A CB 1.998 21.129 19.000 0.219 0.000 1.289 270 A HN 0.643 nan 8.150 nan 0.000 0.404 271 T N 0.230 114.789 114.554 0.010 0.000 2.894 271 T HA 0.467 4.823 4.350 0.011 0.000 0.309 271 T C -0.641 174.063 174.700 0.006 0.000 1.208 271 T CA -0.206 61.881 62.100 -0.021 0.000 1.016 271 T CB 1.055 69.883 68.868 -0.067 0.000 1.192 271 T HN 0.967 nan 8.240 nan 0.000 0.491 272 N N 2.259 120.959 118.700 -0.001 0.000 2.275 272 N HA 0.221 4.967 4.740 0.011 0.000 0.236 272 N C -0.276 175.240 175.510 0.009 0.000 1.154 272 N CA -0.474 52.585 53.050 0.016 0.000 0.866 272 N CB 0.256 38.754 38.487 0.018 0.000 1.093 272 N HN 0.491 nan 8.380 nan 0.000 0.515 273 K N 0.019 120.410 120.400 -0.016 0.000 2.238 273 K HA 0.262 4.589 4.320 0.011 0.000 0.239 273 K C -0.687 175.890 176.600 -0.039 0.000 0.987 273 K CA -0.902 55.364 56.287 -0.034 0.000 0.857 273 K CB 1.055 33.513 32.500 -0.070 0.000 1.154 273 K HN -0.102 nan 8.250 nan 0.000 0.439 274 N N 2.567 121.237 118.700 -0.049 0.000 2.602 274 N HA 0.089 4.835 4.740 0.011 0.000 0.238 274 N C 0.536 175.959 175.510 -0.145 0.000 1.084 274 N CA 0.020 53.030 53.050 -0.066 0.000 0.952 274 N CB 0.222 38.679 38.487 -0.050 0.000 1.244 274 N HN 0.583 nan 8.380 nan 0.000 0.512 275 L N 1.994 123.093 121.223 -0.206 0.000 2.191 275 L HA -0.107 4.239 4.340 0.011 0.000 0.212 275 L C 1.909 178.476 176.870 -0.505 0.000 1.103 275 L CA 0.999 55.611 54.840 -0.381 0.000 0.769 275 L CB -0.036 41.753 42.059 -0.450 0.000 0.908 275 L HN 0.557 nan 8.230 nan 0.000 0.438 276 E N -0.265 119.623 120.200 -0.520 0.000 2.160 276 E HA -0.219 4.137 4.350 0.011 0.000 0.195 276 E C 1.980 178.432 176.600 -0.247 0.000 0.991 276 E CA 0.952 57.066 56.400 -0.476 0.000 0.810 276 E CB 0.164 29.685 29.700 -0.299 0.000 0.742 276 E HN 0.420 nan 8.360 nan 0.000 0.466 277 E N 0.474 120.569 120.200 -0.175 0.000 2.158 277 E HA -0.119 4.238 4.350 0.011 0.000 0.191 277 E C 1.821 178.370 176.600 -0.085 0.000 0.982 277 E CA 0.585 56.924 56.400 -0.102 0.000 0.823 277 E CB -0.009 29.647 29.700 -0.072 0.000 0.766 277 E HN 0.235 nan 8.360 nan 0.000 0.468 278 E N 0.602 120.738 120.200 -0.108 0.000 2.204 278 E HA -0.058 4.298 4.350 0.011 0.000 0.194 278 E C 2.233 178.831 176.600 -0.004 0.000 0.989 278 E CA 0.329 56.700 56.400 -0.049 0.000 0.824 278 E CB -0.097 29.566 29.700 -0.062 0.000 0.756 278 E HN 0.343 nan 8.360 nan 0.000 0.477 279 I N 0.856 121.395 120.570 -0.051 0.000 2.286 279 I HA -0.246 3.930 4.170 0.011 0.000 0.245 279 I C 2.266 178.379 176.117 -0.006 0.000 1.104 279 I CA 1.038 62.333 61.300 -0.009 0.000 1.397 279 I CB -0.094 37.859 38.000 -0.078 0.000 1.072 279 I HN -0.007 nan 8.210 nan 0.000 0.417 280 K N 1.096 121.479 120.400 -0.029 0.000 2.063 280 K HA -0.181 4.145 4.320 0.011 0.000 0.208 280 K C 1.742 178.340 176.600 -0.004 0.000 1.048 280 K CA 1.411 57.690 56.287 -0.014 0.000 0.928 280 K CB -0.106 32.381 32.500 -0.022 0.000 0.713 280 K HN 0.240 nan 8.250 nan 0.000 0.442 281 K N -0.199 120.198 120.400 -0.005 0.000 2.525 281 K HA 0.042 4.368 4.320 0.011 0.000 0.192 281 K C 0.691 177.299 176.600 0.013 0.000 1.029 281 K CA 0.492 56.780 56.287 0.003 0.000 1.029 281 K CB 0.294 32.794 32.500 0.000 0.000 0.814 281 K HN 0.338 nan 8.250 nan 0.000 0.503 282 G N 2.059 110.870 108.800 0.018 0.000 2.249 282 G HA2 -0.258 3.709 3.960 0.011 0.000 0.273 282 G HA3 -0.258 3.709 3.960 0.011 0.000 0.273 282 G C 0.142 175.062 174.900 0.034 0.000 1.036 282 G CA 0.336 45.450 45.100 0.023 0.000 0.824 282 G HN 0.342 nan 8.290 nan 0.000 0.504 283 N N -0.883 117.852 118.700 0.060 0.000 2.230 283 N HA 0.347 5.093 4.740 0.011 0.000 0.202 283 N C -0.268 175.350 175.510 0.180 0.000 1.119 283 N CA 0.213 53.314 53.050 0.086 0.000 0.851 283 N CB 0.450 38.981 38.487 0.074 0.000 0.990 283 N HN 0.500 nan 8.380 nan 0.000 0.497 284 F N 0.690 120.624 119.950 -0.027 0.000 2.639 284 F HA 0.309 4.843 4.527 0.011 0.000 0.320 284 F C -0.722 175.069 175.800 -0.016 0.000 1.128 284 F CA -0.966 57.021 58.000 -0.021 0.000 1.037 284 F CB 1.233 40.211 39.000 -0.036 0.000 1.288 284 F HN -0.317 nan 8.300 nan 0.000 0.463 285 R N 3.986 124.278 120.500 -0.346 0.000 2.570 285 R HA 0.026 4.372 4.340 0.011 0.000 0.277 285 R C 1.058 177.396 176.300 0.063 0.000 1.039 285 R CA 0.144 56.157 56.100 -0.145 0.000 1.065 285 R CB 0.671 30.839 30.300 -0.221 0.000 0.964 285 R HN 0.847 nan 8.270 nan 0.000 0.428 286 E N 2.094 122.358 120.200 0.107 0.000 2.072 286 E HA -0.192 4.164 4.350 0.011 0.000 0.190 286 E C 0.842 177.611 176.600 0.281 0.000 0.982 286 E CA 1.527 58.040 56.400 0.187 0.000 0.803 286 E CB 0.222 30.035 29.700 0.188 0.000 0.755 286 E HN 0.687 nan 8.360 nan 0.000 0.453 287 D N 0.862 121.385 120.400 0.205 0.000 2.178 287 D HA -0.199 4.448 4.640 0.011 0.000 0.202 287 D C 2.094 178.499 176.300 0.176 0.000 0.974 287 D CA 0.526 54.651 54.000 0.208 0.000 0.841 287 D CB -0.541 40.328 40.800 0.115 0.000 0.953 287 D HN 0.278 nan 8.370 nan 0.000 0.478 288 L N -0.701 120.592 121.223 0.117 0.000 2.109 288 L HA -0.035 4.312 4.340 0.011 0.000 0.207 288 L C 2.314 179.307 176.870 0.205 0.000 1.086 288 L CA 1.141 56.036 54.840 0.092 0.000 0.760 288 L CB -0.853 41.169 42.059 -0.062 0.000 0.910 288 L HN 0.056 nan 8.230 nan 0.000 0.437 289 Y N -0.593 119.811 120.300 0.175 0.000 2.114 289 Y HA -0.321 4.236 4.550 0.011 0.000 0.284 289 Y C 2.210 178.066 175.900 -0.072 0.000 1.143 289 Y CA 2.123 60.277 58.100 0.090 0.000 1.135 289 Y CB -0.765 37.633 38.460 -0.103 0.000 0.980 289 Y HN 0.264 nan 8.280 nan 0.000 0.499 290 Y N 0.497 120.811 120.300 0.023 0.000 2.333 290 Y HA -0.157 4.399 4.550 0.011 0.000 0.290 290 Y C 2.572 178.399 175.900 -0.121 0.000 1.144 290 Y CA 1.431 59.459 58.100 -0.120 0.000 1.228 290 Y CB -0.445 38.038 38.460 0.038 0.000 0.985 290 Y HN 0.069 nan 8.280 nan 0.000 0.542 291 R N -0.084 120.460 120.500 0.074 0.000 2.096 291 R HA -0.103 4.243 4.340 0.011 0.000 0.235 291 R C 1.939 178.225 176.300 -0.024 0.000 1.127 291 R CA 1.171 57.288 56.100 0.028 0.000 0.968 291 R CB -0.694 29.633 30.300 0.045 0.000 0.861 291 R HN 0.391 nan 8.270 nan 0.000 0.440 292 L N 0.625 121.816 121.223 -0.053 0.000 2.509 292 L HA 0.014 4.360 4.340 0.011 0.000 0.222 292 L C 1.119 177.922 176.870 -0.112 0.000 1.123 292 L CA 0.518 55.327 54.840 -0.052 0.000 0.856 292 L CB 0.155 42.215 42.059 0.001 0.000 0.985 292 L HN 0.111 nan 8.230 nan 0.000 0.456 293 S N -2.763 112.803 115.700 -0.222 0.000 2.809 293 S HA 0.139 4.616 4.470 0.011 0.000 0.248 293 S C 1.173 175.678 174.600 -0.158 0.000 1.071 293 S CA -0.402 57.655 58.200 -0.237 0.000 1.059 293 S CB 0.198 63.073 63.200 -0.541 0.000 0.923 293 S HN -0.048 nan 8.310 nan 0.000 0.516 294 V N 0.577 120.392 119.914 -0.165 0.000 2.324 294 V HA -0.050 4.077 4.120 0.011 0.000 0.250 294 V C 0.486 176.324 176.094 -0.427 0.000 1.060 294 V CA 1.626 63.749 62.300 -0.295 0.000 1.042 294 V CB -0.777 30.815 31.823 -0.386 0.000 0.650 294 V HN 0.634 nan 8.190 nan 0.000 0.450 295 F N -0.946 119.004 119.950 0.000 0.000 2.522 295 F HA 0.673 5.206 4.527 0.011 0.000 0.324 295 F C 0.188 175.992 175.800 0.006 0.000 1.077 295 F CA -1.162 56.844 58.000 0.010 0.000 0.944 295 F CB 1.455 40.464 39.000 0.016 0.000 1.175 295 F HN -0.043 nan 8.300 nan 0.000 0.468 296 Q N 2.264 122.209 119.800 0.243 0.000 2.451 296 Q HA 0.769 5.115 4.340 0.011 0.000 0.281 296 Q C -1.495 174.588 176.000 0.138 0.000 1.099 296 Q CA -0.928 54.965 55.803 0.151 0.000 0.806 296 Q CB 3.653 32.462 28.738 0.119 0.000 1.419 296 Q HN 0.547 nan 8.270 nan 0.000 0.427 297 I N 1.144 121.787 120.570 0.123 0.000 2.656 297 I HA 0.298 4.474 4.170 0.011 0.000 0.292 297 I C -1.603 174.608 176.117 0.157 0.000 1.144 297 I CA -0.932 60.437 61.300 0.114 0.000 1.038 297 I CB 1.893 39.926 38.000 0.056 0.000 1.244 297 I HN 0.577 nan 8.210 nan 0.000 0.420 298 Y N 6.847 127.173 120.300 0.044 0.000 2.328 298 Y HA 0.600 5.156 4.550 0.011 0.000 0.337 298 Y C -1.210 174.715 175.900 0.041 0.000 0.966 298 Y CA -0.704 57.420 58.100 0.041 0.000 1.136 298 Y CB 1.036 39.519 38.460 0.039 0.000 1.170 298 Y HN 0.354 nan 8.280 nan 0.000 0.470 299 L N 9.511 130.415 121.223 -0.533 0.000 2.257 299 L HA 0.430 4.776 4.340 0.011 0.000 0.290 299 L C -2.225 174.183 176.870 -0.770 0.000 1.044 299 L CA -2.087 52.486 54.840 -0.445 0.000 0.810 299 L CB 0.916 42.847 42.059 -0.212 0.000 1.193 299 L HN 0.536 nan 8.230 nan 0.000 0.425 300 P HA 0.226 nan 4.420 nan 0.000 0.272 300 P C -2.518 174.682 177.300 -0.166 0.000 1.223 300 P CA -1.507 61.427 63.100 -0.277 0.000 0.784 300 P CB -0.167 31.490 31.700 -0.072 0.000 0.923 301 P HA -0.018 nan 4.420 nan 0.000 0.269 301 P C 0.988 178.275 177.300 -0.022 0.000 1.217 301 P CA -0.235 62.855 63.100 -0.018 0.000 0.783 301 P CB 0.271 31.994 31.700 0.038 0.000 0.898 302 L N 3.263 124.486 121.223 0.000 0.000 2.079 302 L HA -0.179 4.167 4.340 0.011 0.000 0.210 302 L C 2.138 179.023 176.870 0.025 0.000 1.081 302 L CA 1.801 56.624 54.840 -0.028 0.000 0.752 302 L CB -1.028 40.978 42.059 -0.087 0.000 0.896 302 L HN 0.347 nan 8.230 nan 0.000 0.433 303 R N -0.602 119.972 120.500 0.123 0.000 2.328 303 R HA -0.088 4.258 4.340 0.011 0.000 0.207 303 R C 1.113 177.440 176.300 0.045 0.000 1.056 303 R CA 1.324 57.511 56.100 0.144 0.000 1.016 303 R CB -0.625 29.768 30.300 0.155 0.000 0.872 303 R HN 0.525 nan 8.270 nan 0.000 0.471 304 E N 0.844 121.034 120.200 -0.018 0.000 2.476 304 E HA 0.116 4.472 4.350 0.011 0.000 0.196 304 E C 0.481 176.911 176.600 -0.285 0.000 1.029 304 E CA -0.163 56.184 56.400 -0.089 0.000 0.896 304 E CB 0.529 30.194 29.700 -0.058 0.000 1.012 304 E HN 0.335 nan 8.360 nan 0.000 0.475 305 R N 0.134 120.498 120.500 -0.225 0.000 2.546 305 R HA 0.195 4.541 4.340 0.011 0.000 0.320 305 R C 0.916 177.189 176.300 -0.045 0.000 1.021 305 R CA 0.270 56.171 56.100 -0.331 0.000 1.088 305 R CB 0.955 31.148 30.300 -0.180 0.000 1.278 305 R HN 0.158 nan 8.270 nan 0.000 0.557 306 G N 2.398 111.227 108.800 0.048 0.000 2.596 306 G HA2 -0.422 3.544 3.960 0.011 0.000 0.304 306 G HA3 -0.422 3.544 3.960 0.011 0.000 0.304 306 G C 0.481 175.435 174.900 0.090 0.000 1.189 306 G CA 0.523 45.713 45.100 0.150 0.000 0.986 306 G HN 0.342 nan 8.290 nan 0.000 0.548 307 K N 0.956 121.406 120.400 0.082 0.000 2.417 307 K HA 0.220 4.547 4.320 0.011 0.000 0.196 307 K C 1.386 177.995 176.600 0.015 0.000 1.023 307 K CA 0.384 56.699 56.287 0.047 0.000 1.122 307 K CB 0.185 32.707 32.500 0.037 0.000 0.850 307 K HN 0.356 nan 8.250 nan 0.000 0.521 308 D N 0.543 120.945 120.400 0.003 0.000 2.221 308 D HA -0.168 4.478 4.640 0.011 0.000 0.204 308 D C 1.720 177.979 176.300 -0.068 0.000 0.982 308 D CA 0.685 54.655 54.000 -0.051 0.000 0.857 308 D CB 0.000 40.757 40.800 -0.073 0.000 0.934 308 D HN 0.023 nan 8.370 nan 0.000 0.475 309 V N 0.579 120.463 119.914 -0.049 0.000 2.407 309 V HA -0.217 3.909 4.120 0.011 0.000 0.248 309 V C 1.912 177.991 176.094 -0.026 0.000 1.055 309 V CA 1.236 63.486 62.300 -0.083 0.000 1.049 309 V CB -0.207 31.601 31.823 -0.025 0.000 0.662 309 V HN 0.059 nan 8.190 nan 0.000 0.455 310 I N -0.257 120.323 120.570 0.016 0.000 2.286 310 I HA -0.140 4.037 4.170 0.011 0.000 0.245 310 I C 2.476 178.597 176.117 0.006 0.000 1.104 310 I CA 1.434 62.755 61.300 0.034 0.000 1.397 310 I CB -1.379 36.647 38.000 0.043 0.000 1.072 310 I HN 0.299 nan 8.210 nan 0.000 0.417 311 L N 0.060 121.265 121.223 -0.029 0.000 2.012 311 L HA -0.235 4.111 4.340 0.011 0.000 0.210 311 L C 2.659 179.477 176.870 -0.087 0.000 1.073 311 L CA 1.454 56.258 54.840 -0.061 0.000 0.748 311 L CB -0.622 41.377 42.059 -0.100 0.000 0.891 311 L HN 0.208 nan 8.230 nan 0.000 0.431 312 L N -0.586 120.569 121.223 -0.113 0.000 2.056 312 L HA -0.174 4.172 4.340 0.011 0.000 0.207 312 L C 2.881 179.735 176.870 -0.025 0.000 1.078 312 L CA 1.111 55.849 54.840 -0.170 0.000 0.749 312 L CB -0.666 41.338 42.059 -0.093 0.000 0.901 312 L HN 0.228 nan 8.230 nan 0.000 0.433 313 A N -0.021 122.845 122.820 0.077 0.000 1.908 313 A HA -0.242 4.084 4.320 0.011 0.000 0.218 313 A C 2.165 179.821 177.584 0.121 0.000 1.181 313 A CA 1.851 53.986 52.037 0.163 0.000 0.627 313 A CB -0.470 18.607 19.000 0.127 0.000 0.818 313 A HN 0.462 nan 8.150 nan 0.000 0.445 314 E N -1.837 118.398 120.200 0.059 0.000 2.106 314 E HA -0.188 4.168 4.350 0.011 0.000 0.192 314 E C 1.843 178.447 176.600 0.008 0.000 0.984 314 E CA 1.363 57.789 56.400 0.043 0.000 0.806 314 E CB -0.297 29.424 29.700 0.035 0.000 0.750 314 E HN 0.831 nan 8.360 nan 0.000 0.458 315 Y N 0.176 120.356 120.300 -0.199 0.000 2.200 315 Y HA -0.223 4.333 4.550 0.011 0.000 0.290 315 Y C 1.651 177.335 175.900 -0.360 0.000 1.137 315 Y CA 1.408 59.312 58.100 -0.326 0.000 1.163 315 Y CB -0.126 38.032 38.460 -0.503 0.000 0.988 315 Y HN -0.076 nan 8.280 nan 0.000 0.518 316 F N -0.581 119.271 119.950 -0.163 0.000 2.187 316 F HA -0.089 4.444 4.527 0.011 0.000 0.295 316 F C 2.155 177.774 175.800 -0.302 0.000 1.091 316 F CA 0.965 58.741 58.000 -0.374 0.000 1.308 316 F CB -1.188 37.793 39.000 -0.031 0.000 1.030 316 F HN 0.161 nan 8.300 nan 0.000 0.487 317 L N 0.392 121.662 121.223 0.078 0.000 2.042 317 L HA -0.205 4.142 4.340 0.011 0.000 0.210 317 L C 2.148 178.964 176.870 -0.089 0.000 1.076 317 L CA 1.885 56.748 54.840 0.037 0.000 0.749 317 L CB -0.653 41.432 42.059 0.043 0.000 0.893 317 L HN -0.131 nan 8.230 nan 0.000 0.432 318 K N 0.057 120.404 120.400 -0.088 0.000 2.001 318 K HA -0.164 4.163 4.320 0.011 0.000 0.208 318 K C 2.137 178.653 176.600 -0.140 0.000 1.048 318 K CA 1.726 58.007 56.287 -0.009 0.000 0.932 318 K CB -0.434 32.076 32.500 0.018 0.000 0.715 318 K HN 0.327 nan 8.250 nan 0.000 0.437 319 K N -0.523 119.644 120.400 -0.388 0.000 2.103 319 K HA -0.142 4.185 4.320 0.011 0.000 0.207 319 K C 1.639 177.963 176.600 -0.460 0.000 1.048 319 K CA 1.465 57.446 56.287 -0.511 0.000 0.930 319 K CB -0.126 31.865 32.500 -0.847 0.000 0.716 319 K HN -0.016 nan 8.250 nan 0.000 0.444 320 F N 0.582 120.344 119.950 -0.314 0.000 2.179 320 F HA 0.161 4.694 4.527 0.011 0.000 0.292 320 F C 2.521 178.024 175.800 -0.495 0.000 1.089 320 F CA 0.688 58.348 58.000 -0.566 0.000 1.295 320 F CB -1.075 37.635 39.000 -0.484 0.000 1.041 320 F HN 0.087 nan 8.300 nan 0.000 0.487 321 A N -0.152 122.559 122.820 -0.182 0.000 1.948 321 A HA -0.270 4.056 4.320 0.011 0.000 0.220 321 A C 2.187 179.695 177.584 -0.127 0.000 1.177 321 A CA 2.128 53.978 52.037 -0.312 0.000 0.636 321 A CB -0.707 17.764 19.000 -0.881 0.000 0.815 321 A HN 0.245 nan 8.150 nan 0.000 0.449 322 K N -0.209 120.195 120.400 0.006 0.000 2.057 322 K HA -0.111 4.215 4.320 0.011 0.000 0.206 322 K C 2.032 178.665 176.600 0.055 0.000 1.050 322 K CA 1.779 58.147 56.287 0.135 0.000 0.935 322 K CB -0.183 32.382 32.500 0.109 0.000 0.715 322 K HN 0.641 nan 8.250 nan 0.000 0.439 323 E N -1.236 118.942 120.200 -0.037 0.000 2.216 323 E HA -0.121 4.235 4.350 0.011 0.000 0.192 323 E C 0.195 176.927 176.600 0.219 0.000 0.988 323 E CA 0.635 57.042 56.400 0.013 0.000 0.834 323 E CB 0.172 29.824 29.700 -0.080 0.000 0.772 323 E HN 0.306 nan 8.360 nan 0.000 0.479 324 Y N 1.015 121.357 120.300 0.070 0.000 2.683 324 Y HA 0.315 4.871 4.550 0.011 0.000 0.297 324 Y C -0.226 175.687 175.900 0.021 0.000 1.147 324 Y CA -0.788 57.332 58.100 0.034 0.000 1.274 324 Y CB -0.292 38.175 38.460 0.012 0.000 1.143 324 Y HN -0.095 nan 8.280 nan 0.000 0.527 325 K N 0.311 120.812 120.400 0.168 0.000 3.356 325 K HA -0.228 4.098 4.320 0.011 0.000 0.270 325 K C -0.247 176.409 176.600 0.093 0.000 0.901 325 K CA 0.591 56.949 56.287 0.119 0.000 0.688 325 K CB -0.863 31.695 32.500 0.097 0.000 1.460 325 K HN 0.092 nan 8.250 nan 0.000 0.458 326 K N 0.710 121.142 120.400 0.053 0.000 2.185 326 K HA 0.264 4.591 4.320 0.011 0.000 0.240 326 K C 0.267 176.843 176.600 -0.040 0.000 0.983 326 K CA -0.907 55.377 56.287 -0.005 0.000 0.873 326 K CB 0.923 33.399 32.500 -0.040 0.000 1.118 326 K HN 0.007 nan 8.250 nan 0.000 0.441 327 N N 1.179 119.870 118.700 -0.015 0.000 2.699 327 N HA 0.106 4.853 4.740 0.011 0.000 0.317 327 N C -1.334 174.182 175.510 0.010 0.000 1.661 327 N CA -0.382 52.719 53.050 0.084 0.000 0.979 327 N CB -0.331 38.230 38.487 0.123 0.000 1.329 327 N HN 0.501 nan 8.380 nan 0.000 0.497 328 c N -0.541 117.915 118.600 -0.239 0.000 2.653 328 c HA 0.568 5.145 4.570 0.011 0.000 0.291 328 c C 0.559 174.451 174.090 -0.330 0.000 1.064 328 c CA -1.003 55.224 56.329 -0.171 0.000 1.469 328 c CB -1.776 40.658 42.510 -0.128 0.000 1.861 328 c HN 0.225 nan 8.230 nan 0.000 0.434 329 F N 1.455 121.414 119.950 0.015 0.000 2.704 329 F HA 0.217 4.750 4.527 0.011 0.000 0.304 329 F C 1.278 177.084 175.800 0.010 0.000 1.094 329 F CA -0.144 57.860 58.000 0.007 0.000 1.275 329 F CB 0.423 39.422 39.000 -0.003 0.000 1.073 329 F HN 0.660 nan 8.300 nan 0.000 0.586 330 E N 0.701 120.986 120.200 0.143 0.000 2.212 330 E HA 0.538 4.894 4.350 0.011 0.000 0.268 330 E C -1.030 175.609 176.600 0.065 0.000 0.902 330 E CA -0.747 55.711 56.400 0.098 0.000 0.779 330 E CB 1.952 31.703 29.700 0.085 0.000 1.172 330 E HN 0.062 nan 8.360 nan 0.000 0.409 331 L N 2.878 124.139 121.223 0.064 0.000 2.305 331 L HA 0.239 4.586 4.340 0.011 0.000 0.281 331 L C 0.594 177.498 176.870 0.056 0.000 1.085 331 L CA -0.723 54.154 54.840 0.062 0.000 0.813 331 L CB 1.277 43.382 42.059 0.075 0.000 1.157 331 L HN 0.748 nan 8.230 nan 0.000 0.436 332 S N 1.691 117.420 115.700 0.049 0.000 2.576 332 S HA 0.041 4.517 4.470 0.011 0.000 0.272 332 S C 0.974 175.606 174.600 0.053 0.000 1.352 332 S CA -0.560 57.666 58.200 0.043 0.000 1.021 332 S CB 1.102 64.321 63.200 0.032 0.000 0.887 332 S HN 0.610 nan 8.310 nan 0.000 0.542 333 E N 1.424 121.652 120.200 0.047 0.000 2.110 333 E HA -0.135 4.221 4.350 0.011 0.000 0.193 333 E C 1.848 178.486 176.600 0.064 0.000 0.988 333 E CA 1.401 57.832 56.400 0.052 0.000 0.804 333 E CB -0.387 29.338 29.700 0.042 0.000 0.745 333 E HN 0.803 nan 8.360 nan 0.000 0.458 334 E N -0.238 119.996 120.200 0.057 0.000 2.058 334 E HA -0.124 4.233 4.350 0.011 0.000 0.194 334 E C 2.132 178.793 176.600 0.102 0.000 0.997 334 E CA 1.625 58.065 56.400 0.067 0.000 0.801 334 E CB -0.487 29.238 29.700 0.042 0.000 0.746 334 E HN 0.147 nan 8.360 nan 0.000 0.450 335 T N 0.734 115.341 114.554 0.088 0.000 2.684 335 T HA -0.168 4.189 4.350 0.011 0.000 0.267 335 T C 1.657 176.476 174.700 0.197 0.000 1.036 335 T CA 1.581 63.756 62.100 0.125 0.000 1.148 335 T CB -0.193 68.727 68.868 0.086 0.000 0.863 335 T HN 0.120 nan 8.240 nan 0.000 0.436 336 K N 0.615 121.102 120.400 0.145 0.000 2.044 336 K HA -0.176 4.150 4.320 0.011 0.000 0.210 336 K C 2.430 179.122 176.600 0.152 0.000 1.049 336 K CA 1.548 57.920 56.287 0.142 0.000 0.927 336 K CB -0.160 32.398 32.500 0.098 0.000 0.713 336 K HN 0.238 nan 8.250 nan 0.000 0.443 337 E N 0.374 120.655 120.200 0.135 0.000 2.058 337 E HA -0.228 4.129 4.350 0.011 0.000 0.194 337 E C 1.811 178.496 176.600 0.142 0.000 0.997 337 E CA 1.339 57.810 56.400 0.118 0.000 0.801 337 E CB -0.289 29.470 29.700 0.098 0.000 0.746 337 E HN 0.362 nan 8.360 nan 0.000 0.450 338 Y N 0.586 120.923 120.300 0.062 0.000 2.165 338 Y HA -0.099 4.457 4.550 0.011 0.000 0.286 338 Y C 0.662 176.612 175.900 0.084 0.000 1.155 338 Y CA 1.042 59.173 58.100 0.052 0.000 1.164 338 Y CB -0.095 38.395 38.460 0.049 0.000 0.978 338 Y HN -0.041 nan 8.280 nan 0.000 0.513 342 Q N 1.162 120.693 119.800 -0.448 0.000 2.260 342 Q HA 0.198 4.545 4.340 0.011 0.000 0.242 342 Q C 0.693 176.298 176.000 -0.658 0.000 0.932 342 Q CA 0.165 55.487 55.803 -0.803 0.000 0.891 342 Q CB 1.130 28.909 28.738 -1.598 0.000 1.222 342 Q HN 0.044 nan 8.270 nan 0.000 0.453 343 E N 0.632 120.504 120.200 -0.548 0.000 2.122 343 E HA -0.075 4.281 4.350 0.011 0.000 0.190 343 E C -0.316 176.242 176.600 -0.070 0.000 0.977 343 E CA 0.169 56.427 56.400 -0.237 0.000 0.820 343 E CB 0.130 29.740 29.700 -0.151 0.000 0.770 343 E HN 0.643 nan 8.360 nan 0.000 0.462 344 W N 1.642 122.930 121.300 -0.019 0.000 5.820 344 W HA -0.232 4.435 4.660 0.011 0.000 0.415 344 W C 1.214 177.733 176.519 0.000 0.000 1.627 344 W CA 0.415 57.758 57.345 -0.003 0.000 0.991 344 W CB -1.898 27.564 29.460 0.004 0.000 2.842 344 W HN 0.093 nan 8.180 nan 0.000 1.416 345 K N 0.787 121.270 120.400 0.138 0.000 2.209 345 K HA -0.087 4.239 4.320 0.011 0.000 0.204 345 K C 2.024 178.691 176.600 0.112 0.000 1.048 345 K CA 1.706 58.051 56.287 0.096 0.000 0.940 345 K CB -0.358 32.169 32.500 0.045 0.000 0.729 345 K HN 0.398 nan 8.250 nan 0.000 0.451 346 G N 0.379 109.268 108.800 0.148 0.000 3.042 346 G HA2 -0.014 3.952 3.960 0.011 0.000 0.212 346 G HA3 -0.014 3.952 3.960 0.011 0.000 0.212 346 G C -0.085 174.893 174.900 0.131 0.000 1.166 346 G CA -0.174 45.001 45.100 0.124 0.000 0.767 346 G HN 0.336 nan 8.290 nan 0.000 0.546 347 N N -0.709 118.102 118.700 0.184 0.000 1.170 347 N HA -0.255 4.491 4.740 0.011 0.000 0.121 347 N C 1.517 177.028 175.510 0.001 0.000 0.786 347 N CA 1.773 54.887 53.050 0.108 0.000 0.876 347 N CB -1.117 37.404 38.487 0.057 0.000 1.094 347 N HN -0.033 nan 8.380 nan 0.000 0.586 348 V N 1.766 121.666 119.914 -0.022 0.000 2.548 348 V HA -0.125 4.001 4.120 0.011 0.000 0.249 348 V C 2.677 178.749 176.094 -0.037 0.000 1.055 348 V CA 2.315 64.596 62.300 -0.032 0.000 1.065 348 V CB -0.512 31.345 31.823 0.056 0.000 0.681 348 V HN 0.463 nan 8.190 nan 0.000 0.462 349 R N 0.314 120.813 120.500 -0.003 0.000 2.081 349 R HA -0.219 4.128 4.340 0.011 0.000 0.235 349 R C 2.379 178.672 176.300 -0.012 0.000 1.131 349 R CA 2.060 58.154 56.100 -0.011 0.000 0.960 349 R CB -0.223 30.091 30.300 0.022 0.000 0.856 349 R HN 0.665 nan 8.270 nan 0.000 0.436 350 E N 0.131 120.362 120.200 0.051 0.000 2.031 350 E HA -0.234 4.122 4.350 0.011 0.000 0.193 350 E C 1.988 178.653 176.600 0.109 0.000 0.994 350 E CA 1.353 57.833 56.400 0.133 0.000 0.800 350 E CB -0.132 29.740 29.700 0.288 0.000 0.752 350 E HN 0.273 nan 8.360 nan 0.000 0.447 351 L N 1.751 122.942 121.223 -0.053 0.000 2.013 351 L HA -0.224 4.122 4.340 0.011 0.000 0.212 351 L C 2.395 179.170 176.870 -0.158 0.000 1.073 351 L CA 2.088 56.786 54.840 -0.237 0.000 0.753 351 L CB -0.488 41.237 42.059 -0.556 0.000 0.890 351 L HN 0.041 nan 8.230 nan 0.000 0.432 352 K N -0.570 119.627 120.400 -0.339 0.000 2.002 352 K HA -0.255 4.071 4.320 0.011 0.000 0.209 352 K C 2.180 178.626 176.600 -0.256 0.000 1.048 352 K CA 1.729 57.608 56.287 -0.680 0.000 0.930 352 K CB -0.444 31.506 32.500 -0.917 0.000 0.714 352 K HN 0.542 nan 8.250 nan 0.000 0.438 353 N N 1.322 119.930 118.700 -0.155 0.000 2.223 353 N HA -0.203 4.543 4.740 0.011 0.000 0.185 353 N C 2.010 177.491 175.510 -0.050 0.000 1.016 353 N CA 1.120 54.111 53.050 -0.098 0.000 0.863 353 N CB -0.084 38.376 38.487 -0.047 0.000 0.983 353 N HN 0.304 nan 8.380 nan 0.000 0.429 354 L N 0.378 121.615 121.223 0.024 0.000 2.141 354 L HA -0.048 4.299 4.340 0.011 0.000 0.209 354 L C 2.062 178.975 176.870 0.072 0.000 1.094 354 L CA 0.913 55.808 54.840 0.091 0.000 0.763 354 L CB -0.146 42.054 42.059 0.235 0.000 0.908 354 L HN 0.078 nan 8.230 nan 0.000 0.437 355 I N -0.233 120.379 120.570 0.069 0.000 2.584 355 I HA -0.168 4.009 4.170 0.011 0.000 0.255 355 I C 2.400 178.553 176.117 0.059 0.000 1.145 355 I CA 1.061 62.433 61.300 0.120 0.000 1.462 355 I CB -1.047 37.094 38.000 0.236 0.000 1.102 355 I HN 0.477 nan 8.210 nan 0.000 0.433 356 E N 1.200 121.332 120.200 -0.115 0.000 2.106 356 E HA -0.264 4.093 4.350 0.011 0.000 0.192 356 E C 2.285 178.761 176.600 -0.206 0.000 0.984 356 E CA 0.890 57.000 56.400 -0.483 0.000 0.806 356 E CB 0.155 29.329 29.700 -0.877 0.000 0.750 356 E HN 0.225 nan 8.360 nan 0.000 0.458 357 R N 0.869 121.299 120.500 -0.117 0.000 2.070 357 R HA -0.115 4.231 4.340 0.011 0.000 0.233 357 R C 2.171 178.451 176.300 -0.033 0.000 1.137 357 R CA 1.935 57.997 56.100 -0.064 0.000 0.945 357 R CB -0.823 29.456 30.300 -0.034 0.000 0.845 357 R HN 0.160 nan 8.270 nan 0.000 0.430 358 A N -0.042 122.773 122.820 -0.009 0.000 1.927 358 A HA -0.172 4.155 4.320 0.011 0.000 0.220 358 A C 2.344 179.928 177.584 -0.001 0.000 1.185 358 A CA 2.127 54.165 52.037 0.001 0.000 0.639 358 A CB -0.826 18.189 19.000 0.025 0.000 0.820 358 A HN 0.246 nan 8.150 nan 0.000 0.451 359 V N -0.313 119.606 119.914 0.009 0.000 2.453 359 V HA -0.183 3.944 4.120 0.011 0.000 0.247 359 V C 2.347 178.473 176.094 0.053 0.000 1.048 359 V CA 1.630 63.945 62.300 0.025 0.000 1.049 359 V CB -0.599 31.256 31.823 0.053 0.000 0.672 359 V HN 0.563 nan 8.190 nan 0.000 0.457 360 I N -0.007 120.588 120.570 0.042 0.000 2.286 360 I HA -0.192 3.985 4.170 0.011 0.000 0.248 360 I C 1.366 177.471 176.117 -0.021 0.000 1.115 360 I CA 1.557 62.857 61.300 -0.000 0.000 1.392 360 I CB -0.032 37.926 38.000 -0.069 0.000 1.065 360 I HN 0.254 nan 8.210 nan 0.000 0.418 361 L N 0.145 121.356 121.223 -0.019 0.000 2.978 361 L HA 0.180 4.526 4.340 0.011 0.000 0.239 361 L C 0.630 177.491 176.870 -0.015 0.000 1.293 361 L CA -0.579 54.248 54.840 -0.021 0.000 1.085 361 L CB -0.244 41.800 42.059 -0.024 0.000 1.432 361 L HN 0.260 nan 8.230 nan 0.000 0.512 362 c N 0.583 119.178 118.600 -0.010 0.000 2.705 362 c HA 0.194 4.770 4.570 0.011 0.000 0.365 362 c C 1.204 175.287 174.090 -0.013 0.000 1.353 362 c CA 0.097 56.417 56.329 -0.014 0.000 2.339 362 c CB 1.028 43.525 42.510 -0.021 0.000 2.576 362 c HN 0.677 nan 8.230 nan 0.000 0.716 363 E N 0.309 120.501 120.200 -0.014 0.000 4.106 363 E HA 0.292 4.649 4.350 0.011 0.000 0.167 363 E C 1.091 177.690 176.600 -0.001 0.000 1.009 363 E CA 0.106 56.502 56.400 -0.006 0.000 1.003 363 E CB 0.081 29.778 29.700 -0.005 0.000 1.840 363 E HN 0.706 nan 8.360 nan 0.000 0.386 364 G N -0.143 108.662 108.800 0.008 0.000 2.441 364 G HA2 0.032 3.999 3.960 0.011 0.000 0.212 364 G HA3 0.032 3.999 3.960 0.011 0.000 0.212 364 G C 0.021 174.936 174.900 0.025 0.000 1.164 364 G CA 0.433 45.547 45.100 0.023 0.000 0.811 364 G HN 0.183 nan 8.290 nan 0.000 0.535 365 E N -0.953 119.256 120.200 0.016 0.000 2.331 365 E HA 0.445 4.802 4.350 0.011 0.000 0.275 365 E C -0.703 175.900 176.600 0.006 0.000 0.895 365 E CA -0.731 55.680 56.400 0.018 0.000 0.753 365 E CB 2.725 32.443 29.700 0.030 0.000 1.216 365 E HN 0.157 nan 8.360 nan 0.000 0.434 366 V N 0.852 120.769 119.914 0.005 0.000 2.432 366 V HA 0.592 4.719 4.120 0.011 0.000 0.271 366 V C 0.055 176.150 176.094 0.001 0.000 1.046 366 V CA -0.307 61.993 62.300 0.000 0.000 0.945 366 V CB -0.244 31.582 31.823 0.005 0.000 0.992 366 V HN 0.572 nan 8.190 nan 0.000 0.471 367 I N 3.767 124.327 120.570 -0.017 0.000 3.237 367 I HA 0.633 4.809 4.170 0.011 0.000 0.308 367 I C -0.404 175.664 176.117 -0.082 0.000 1.093 367 I CA -1.346 59.934 61.300 -0.033 0.000 1.001 367 I CB 2.151 40.135 38.000 -0.028 0.000 1.245 367 I HN 0.636 nan 8.210 nan 0.000 0.485 368 K N 1.191 121.507 120.400 -0.140 0.000 2.533 368 K HA 0.550 4.876 4.320 0.011 0.000 0.207 368 K C -2.635 173.742 176.600 -0.373 0.000 1.052 368 K CA -1.295 54.802 56.287 -0.317 0.000 1.030 368 K CB -0.702 31.521 32.500 -0.462 0.000 1.522 368 K HN 0.166 nan 8.250 nan 0.000 0.543 369 P HA 0.000 nan 4.420 nan 0.000 0.216 369 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 369 P CB 0.000 31.640 31.700 -0.101 0.000 0.726