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 3ifc_1_C DATA FIRST_RESID 9 DATA SEQUENCE DMLTLTRYVM EKGRQAKGTG ELTQLLNSML TAIKAISSAV RKAGLAHLYG DATA SEQUENCE IAGSXXXXXX QVKKLDVLSN SLVINMLQSS YSTCVLVSEE NKDAIITAKE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LASIGTIFAI YRKTSEDEPS EKDALQCGRN DATA SEQUENCE IVAAGYALYG SATLVALSTG QGVDLFMLDP ALGEFVLVEK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKY FDAATTEYVQ KKKFPEDGSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANQ KSPKGKLRLL YECNPVAYII EQAGGLATTG TQPVLDVKPE DATA SEQUENCE AIHQRVPLIL GSPEDVQEYL TCVQKNQ 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.359 176.300 0.098 0.000 2.045 9 D CA 0.000 54.048 54.000 0.080 0.000 0.868 9 D CB 0.000 40.850 40.800 0.084 0.000 0.688 10 M N 0.485 120.175 119.600 0.150 0.000 2.394 10 M HA 0.194 4.674 4.480 -0.000 0.000 0.264 10 M C 1.974 178.368 176.300 0.156 0.000 1.073 10 M CA 0.919 56.314 55.300 0.158 0.000 1.111 10 M CB -0.566 32.164 32.600 0.218 0.000 1.401 10 M HN 0.597 nan 8.290 nan 0.000 0.448 11 L N -1.128 120.190 121.223 0.158 0.000 3.153 11 L HA -0.264 4.076 4.340 -0.000 0.000 0.369 11 L C 0.649 177.619 176.870 0.167 0.000 3.110 11 L CA 2.267 57.179 54.840 0.121 0.000 2.423 11 L CB -1.565 40.544 42.059 0.083 0.000 2.474 11 L HN 0.487 nan 8.230 nan 0.000 0.797 12 T N -1.540 113.118 114.554 0.173 0.000 2.907 12 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 12 T C 1.008 175.830 174.700 0.203 0.000 1.004 12 T CA -0.142 62.065 62.100 0.178 0.000 1.063 12 T CB 1.586 70.522 68.868 0.114 0.000 0.992 12 T HN 0.490 nan 8.240 nan 0.000 0.483 13 L N 2.646 123.941 121.223 0.119 0.000 2.042 13 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 13 L C 2.572 179.410 176.870 -0.052 0.000 1.076 13 L CA 2.185 56.910 54.840 -0.191 0.000 0.749 13 L CB -1.614 40.121 42.059 -0.540 0.000 0.893 13 L HN 0.988 nan 8.230 nan 0.000 0.432 14 T N -0.296 114.261 114.554 0.005 0.000 2.665 14 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 14 T C 1.999 176.721 174.700 0.037 0.000 1.035 14 T CA 1.786 63.891 62.100 0.009 0.000 1.151 14 T CB -0.216 68.664 68.868 0.019 0.000 0.862 14 T HN 0.384 nan 8.240 nan 0.000 0.438 15 R N -0.577 119.969 120.500 0.077 0.000 2.073 15 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 15 R C 2.323 178.689 176.300 0.111 0.000 1.120 15 R CA 1.083 57.232 56.100 0.082 0.000 0.967 15 R CB -0.497 29.857 30.300 0.090 0.000 0.862 15 R HN 0.449 nan 8.270 nan 0.000 0.436 16 Y N 1.446 121.773 120.300 0.046 0.000 2.145 16 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 16 Y C 2.244 178.161 175.900 0.028 0.000 1.145 16 Y CA 1.471 59.615 58.100 0.074 0.000 1.148 16 Y CB -0.237 38.336 38.460 0.187 0.000 0.981 16 Y HN -0.250 nan 8.280 nan 0.000 0.507 17 V N 0.131 120.136 119.914 0.152 0.000 2.295 17 V HA -0.372 3.748 4.120 -0.000 0.000 0.246 17 V C 2.393 178.470 176.094 -0.028 0.000 1.049 17 V CA 2.160 64.481 62.300 0.035 0.000 1.024 17 V CB -0.789 31.023 31.823 -0.019 0.000 0.648 17 V HN 0.532 nan 8.190 nan 0.000 0.447 18 M N 0.524 120.113 119.600 -0.019 0.000 2.073 18 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 18 M C 1.978 178.250 176.300 -0.046 0.000 1.070 18 M CA 2.228 57.512 55.300 -0.027 0.000 1.103 18 M CB -0.634 31.959 32.600 -0.012 0.000 1.321 18 M HN 0.300 nan 8.290 nan 0.000 0.405 19 E N -0.050 120.110 120.200 -0.066 0.000 2.106 19 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 19 E C 1.802 178.325 176.600 -0.128 0.000 0.984 19 E CA 1.376 57.721 56.400 -0.093 0.000 0.806 19 E CB -0.142 29.492 29.700 -0.110 0.000 0.750 19 E HN 0.415 nan 8.360 nan 0.000 0.458 20 K N -0.661 119.633 120.400 -0.177 0.000 2.217 20 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 20 K C 2.032 178.586 176.600 -0.076 0.000 1.051 20 K CA 0.995 57.188 56.287 -0.156 0.000 0.952 20 K CB -0.356 32.036 32.500 -0.181 0.000 0.736 20 K HN 0.262 nan 8.250 nan 0.000 0.453 21 G N 1.280 110.045 108.800 -0.059 0.000 2.421 21 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 21 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 21 G C 1.653 176.538 174.900 -0.025 0.000 1.143 21 G CA 0.177 45.258 45.100 -0.032 0.000 0.784 21 G HN 0.246 nan 8.290 nan 0.000 0.541 22 R N -0.018 120.462 120.500 -0.034 0.000 2.066 22 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 22 R C 2.793 179.078 176.300 -0.025 0.000 1.131 22 R CA 1.435 57.519 56.100 -0.026 0.000 0.955 22 R CB -0.359 29.924 30.300 -0.029 0.000 0.851 22 R HN 0.390 nan 8.270 nan 0.000 0.432 23 Q N 0.155 119.932 119.800 -0.038 0.000 2.135 23 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 23 Q C 2.012 178.001 176.000 -0.018 0.000 0.981 23 Q CA 1.523 57.306 55.803 -0.032 0.000 0.856 23 Q CB -0.104 28.606 28.738 -0.048 0.000 0.902 23 Q HN 0.364 nan 8.270 nan 0.000 0.425 24 A N 0.872 123.683 122.820 -0.016 0.000 2.168 24 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 24 A C 0.543 178.131 177.584 0.007 0.000 1.152 24 A CA 0.589 52.626 52.037 -0.000 0.000 0.716 24 A CB -0.132 18.871 19.000 0.006 0.000 0.794 24 A HN 0.332 nan 8.150 nan 0.000 0.465 25 K N -1.495 118.906 120.400 0.001 0.000 3.088 25 K HA -0.165 4.155 4.320 -0.000 0.000 0.273 25 K C 0.667 177.275 176.600 0.013 0.000 1.111 25 K CA 0.190 56.480 56.287 0.005 0.000 0.803 25 K CB -2.273 30.231 32.500 0.006 0.000 1.226 25 K HN 0.680 nan 8.250 nan 0.000 0.485 26 G N 0.587 109.397 108.800 0.016 0.000 2.664 26 G HA2 0.111 4.071 3.960 -0.000 0.000 0.242 26 G HA3 0.111 4.071 3.960 -0.000 0.000 0.242 26 G C 1.125 176.042 174.900 0.028 0.000 1.225 26 G CA 0.235 45.353 45.100 0.030 0.000 0.849 26 G HN 0.296 nan 8.290 nan 0.000 0.581 27 T N -2.608 111.971 114.554 0.041 0.000 3.113 27 T HA 0.330 4.680 4.350 -0.000 0.000 0.256 27 T C 1.770 176.488 174.700 0.031 0.000 1.131 27 T CA 0.959 63.079 62.100 0.033 0.000 1.074 27 T CB 0.157 69.049 68.868 0.039 0.000 0.944 27 T HN 2.087 nan 8.240 nan 0.000 0.516 28 G N 1.033 109.853 108.800 0.034 0.000 2.195 28 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.224 28 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.224 28 G C 0.598 175.520 174.900 0.038 0.000 0.990 28 G CA 0.478 45.592 45.100 0.022 0.000 0.639 28 G HN 0.552 nan 8.290 nan 0.000 0.514 29 E N -0.405 119.846 120.200 0.085 0.000 2.047 29 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 29 E C 2.441 179.096 176.600 0.091 0.000 0.987 29 E CA 1.425 57.907 56.400 0.137 0.000 0.799 29 E CB -0.102 29.738 29.700 0.233 0.000 0.752 29 E HN 0.507 nan 8.360 nan 0.000 0.449 30 L N 0.594 121.834 121.223 0.028 0.000 2.109 30 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 30 L C 2.224 179.005 176.870 -0.149 0.000 1.086 30 L CA 1.811 56.511 54.840 -0.234 0.000 0.760 30 L CB -0.669 41.213 42.059 -0.295 0.000 0.910 30 L HN 0.091 nan 8.230 nan 0.000 0.437 31 T N -0.589 113.922 114.554 -0.072 0.000 2.684 31 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 31 T C 1.832 176.492 174.700 -0.065 0.000 1.036 31 T CA 1.609 63.671 62.100 -0.063 0.000 1.148 31 T CB -0.163 68.683 68.868 -0.036 0.000 0.863 31 T HN 0.387 nan 8.240 nan 0.000 0.436 32 Q N 0.174 119.950 119.800 -0.041 0.000 2.119 32 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 32 Q C 2.414 178.379 176.000 -0.057 0.000 0.972 32 Q CA 0.796 56.579 55.803 -0.033 0.000 0.847 32 Q CB -0.600 28.141 28.738 0.004 0.000 0.903 32 Q HN 0.377 nan 8.270 nan 0.000 0.433 33 L N 0.623 121.798 121.223 -0.079 0.000 2.017 33 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 33 L C 2.134 178.897 176.870 -0.179 0.000 1.073 33 L CA 1.544 56.311 54.840 -0.121 0.000 0.745 33 L CB -0.739 41.220 42.059 -0.167 0.000 0.894 33 L HN 0.139 nan 8.230 nan 0.000 0.432 34 L N -0.595 120.515 121.223 -0.188 0.000 2.056 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 34 L C 2.359 179.109 176.870 -0.200 0.000 1.078 34 L CA 1.144 55.856 54.840 -0.214 0.000 0.749 34 L CB -0.773 41.188 42.059 -0.164 0.000 0.901 34 L HN 0.348 nan 8.230 nan 0.000 0.433 35 N N -0.314 118.302 118.700 -0.140 0.000 2.104 35 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 35 N C 2.029 177.470 175.510 -0.115 0.000 1.024 35 N CA 1.655 54.639 53.050 -0.109 0.000 0.853 35 N CB -0.323 38.122 38.487 -0.070 0.000 1.008 35 N HN 0.187 nan 8.380 nan 0.000 0.424 36 S N 0.795 116.422 115.700 -0.122 0.000 2.356 36 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 36 S C 1.933 176.425 174.600 -0.180 0.000 1.032 36 S CA 1.056 59.183 58.200 -0.123 0.000 1.005 36 S CB -0.207 62.930 63.200 -0.106 0.000 0.867 36 S HN 0.266 nan 8.310 nan 0.000 0.449 37 M N 1.535 120.974 119.600 -0.268 0.000 2.108 37 M HA -0.005 4.475 4.480 -0.000 0.000 0.261 37 M C 1.676 177.792 176.300 -0.306 0.000 1.066 37 M CA 1.532 56.600 55.300 -0.386 0.000 1.107 37 M CB -0.561 31.645 32.600 -0.656 0.000 1.356 37 M HN 0.229 nan 8.290 nan 0.000 0.406 38 L N -1.428 119.642 121.223 -0.256 0.000 2.141 38 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 38 L C 2.154 179.013 176.870 -0.018 0.000 1.094 38 L CA 1.313 56.055 54.840 -0.164 0.000 0.763 38 L CB -1.065 40.875 42.059 -0.199 0.000 0.908 38 L HN 0.301 nan 8.230 nan 0.000 0.437 39 T N -0.101 114.425 114.554 -0.046 0.000 2.777 39 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 39 T C 2.070 176.759 174.700 -0.019 0.000 1.040 39 T CA 1.296 63.387 62.100 -0.015 0.000 1.141 39 T CB -0.192 68.656 68.868 -0.033 0.000 0.868 39 T HN 0.436 nan 8.240 nan 0.000 0.444 40 A N 1.217 123.999 122.820 -0.064 0.000 1.883 40 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 40 A C 2.277 179.857 177.584 -0.006 0.000 1.186 40 A CA 1.312 53.309 52.037 -0.067 0.000 0.624 40 A CB -0.843 18.072 19.000 -0.141 0.000 0.822 40 A HN 0.520 nan 8.150 nan 0.000 0.444 41 I N -0.491 120.097 120.570 0.031 0.000 2.208 41 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 41 I C 2.474 178.735 176.117 0.241 0.000 1.097 41 I CA 1.581 62.988 61.300 0.178 0.000 1.363 41 I CB -0.245 37.855 38.000 0.167 0.000 1.051 41 I HN 0.312 nan 8.210 nan 0.000 0.413 42 K N 0.716 121.234 120.400 0.196 0.000 2.057 42 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 42 K C 2.254 178.875 176.600 0.035 0.000 1.049 42 K CA 1.512 57.872 56.287 0.122 0.000 0.931 42 K CB -0.242 32.303 32.500 0.075 0.000 0.714 42 K HN 0.320 nan 8.250 nan 0.000 0.440 43 A N 1.382 124.208 122.820 0.011 0.000 1.930 43 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 43 A C 2.090 179.639 177.584 -0.058 0.000 1.175 43 A CA 1.160 53.182 52.037 -0.026 0.000 0.627 43 A CB -0.470 18.512 19.000 -0.030 0.000 0.815 43 A HN 0.159 nan 8.150 nan 0.000 0.443 44 I N -0.942 119.587 120.570 -0.068 0.000 2.252 44 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 44 I C 2.808 178.721 176.117 -0.341 0.000 1.102 44 I CA 1.357 62.551 61.300 -0.176 0.000 1.385 44 I CB -0.255 37.651 38.000 -0.156 0.000 1.064 44 I HN 0.393 nan 8.210 nan 0.000 0.414 45 S N -0.002 115.535 115.700 -0.272 0.000 2.370 45 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 45 S C 2.297 176.814 174.600 -0.138 0.000 1.033 45 S CA 2.162 60.224 58.200 -0.230 0.000 1.011 45 S CB -0.344 62.929 63.200 0.122 0.000 0.852 45 S HN 0.476 nan 8.310 nan 0.000 0.457 46 S N 0.581 116.229 115.700 -0.088 0.000 2.356 46 S HA -0.028 4.442 4.470 -0.000 0.000 0.223 46 S C 2.079 176.639 174.600 -0.068 0.000 1.032 46 S CA 1.523 59.687 58.200 -0.061 0.000 1.005 46 S CB -0.787 62.386 63.200 -0.046 0.000 0.867 46 S HN 0.695 nan 8.310 nan 0.000 0.449 47 A N 0.712 123.479 122.820 -0.089 0.000 1.898 47 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 47 A C 2.347 179.879 177.584 -0.088 0.000 1.181 47 A CA 1.622 53.613 52.037 -0.076 0.000 0.620 47 A CB -1.007 17.947 19.000 -0.077 0.000 0.819 47 A HN 0.453 nan 8.150 nan 0.000 0.442 48 V N -0.061 119.759 119.914 -0.155 0.000 2.332 48 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 48 V C 2.547 178.598 176.094 -0.070 0.000 1.055 48 V CA 2.285 64.495 62.300 -0.149 0.000 1.038 48 V CB -0.776 30.862 31.823 -0.308 0.000 0.651 48 V HN 0.457 nan 8.190 nan 0.000 0.450 49 R N 0.093 120.556 120.500 -0.061 0.000 2.316 49 R HA 0.033 4.373 4.340 -0.000 0.000 0.202 49 R C 0.777 177.068 176.300 -0.015 0.000 1.029 49 R CA 0.194 56.279 56.100 -0.024 0.000 1.018 49 R CB -0.201 30.088 30.300 -0.017 0.000 0.888 49 R HN 0.346 nan 8.270 nan 0.000 0.471 50 K N -2.057 118.333 120.400 -0.017 0.000 3.338 50 K HA -0.149 4.171 4.320 -0.000 0.000 0.292 50 K C -0.448 176.160 176.600 0.014 0.000 1.268 50 K CA 0.844 57.133 56.287 0.004 0.000 0.853 50 K CB -2.682 29.825 32.500 0.011 0.000 1.342 50 K HN 0.327 nan 8.250 nan 0.000 0.501 51 A N 0.463 123.285 122.820 0.004 0.000 2.584 51 A HA 0.369 4.689 4.320 -0.000 0.000 0.239 51 A C 1.665 179.271 177.584 0.037 0.000 1.043 51 A CA 1.730 53.775 52.037 0.014 0.000 0.756 51 A CB -0.253 18.745 19.000 -0.003 0.000 0.963 51 A HN 1.376 nan 8.150 nan 0.000 0.511 52 G N 1.262 110.107 108.800 0.075 0.000 2.179 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 52 G C 0.789 175.785 174.900 0.161 0.000 0.977 52 G CA 0.691 45.872 45.100 0.135 0.000 0.641 52 G HN 1.506 nan 8.290 nan 0.000 0.533 53 L N 0.840 122.134 121.223 0.119 0.000 2.081 53 L HA 0.213 4.553 4.340 -0.000 0.000 0.212 53 L C 3.015 180.005 176.870 0.201 0.000 1.080 53 L CA 3.082 58.016 54.840 0.157 0.000 0.754 53 L CB -0.539 41.583 42.059 0.104 0.000 0.893 53 L HN 0.700 nan 8.230 nan 0.000 0.433 54 A N -1.566 121.318 122.820 0.108 0.000 1.978 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 54 A C 2.155 179.732 177.584 -0.011 0.000 1.170 54 A CA 1.837 53.892 52.037 0.030 0.000 0.636 54 A CB -0.926 18.030 19.000 -0.074 0.000 0.810 54 A HN 0.681 nan 8.150 nan 0.000 0.448 55 H N -0.947 118.167 119.070 0.074 0.000 2.389 55 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 55 H C 1.819 177.169 175.328 0.036 0.000 1.081 55 H CA 1.378 57.454 56.048 0.046 0.000 1.345 55 H CB -0.092 29.685 29.762 0.024 0.000 1.393 55 H HN 0.303 nan 8.280 nan 0.000 0.520 56 L N -0.102 121.215 121.223 0.157 0.000 2.131 56 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 56 L C 1.255 178.052 176.870 -0.123 0.000 1.092 56 L CA 1.404 56.255 54.840 0.019 0.000 0.759 56 L CB -1.212 40.859 42.059 0.021 0.000 0.903 56 L HN 0.275 nan 8.230 nan 0.000 0.435 57 Y N -0.621 119.680 120.300 0.002 0.000 2.625 57 Y HA 0.397 4.947 4.550 -0.000 0.000 0.285 57 Y C 1.580 177.465 175.900 -0.024 0.000 1.168 57 Y CA 0.342 58.435 58.100 -0.011 0.000 1.250 57 Y CB 0.128 38.579 38.460 -0.016 0.000 1.130 57 Y HN 0.295 nan 8.280 nan 0.000 0.526 58 G N 0.341 109.167 108.800 0.044 0.000 2.131 58 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.223 58 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.223 58 G C 1.141 176.034 174.900 -0.011 0.000 0.990 58 G CA 0.398 45.506 45.100 0.013 0.000 0.671 58 G HN 0.536 nan 8.290 nan 0.000 0.521 59 I N 0.312 120.848 120.570 -0.058 0.000 2.194 59 I HA -0.071 4.099 4.170 -0.000 0.000 0.246 59 I C 2.425 178.488 176.117 -0.091 0.000 1.093 59 I CA 2.385 63.615 61.300 -0.116 0.000 1.355 59 I CB 0.008 37.857 38.000 -0.252 0.000 1.046 59 I HN 0.454 nan 8.210 nan 0.000 0.413 60 A N -0.291 122.488 122.820 -0.068 0.000 2.415 60 A HA 0.420 4.740 4.320 -0.000 0.000 0.248 60 A C 1.408 179.000 177.584 0.012 0.000 1.299 60 A CA 0.479 52.516 52.037 -0.001 0.000 0.899 60 A CB -0.384 18.662 19.000 0.077 0.000 0.997 60 A HN 0.719 nan 8.150 nan 0.000 0.506 61 G N -0.600 108.201 108.800 0.002 0.000 2.157 61 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 61 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 61 G C 0.424 175.328 174.900 0.006 0.000 0.979 61 G CA 0.863 45.966 45.100 0.005 0.000 0.650 61 G HN 1.810 nan 8.290 nan 0.000 0.529 70 V N 2.251 122.177 119.914 0.020 0.000 2.283 70 V HA -0.104 4.016 4.120 -0.000 0.000 0.243 70 V C 1.768 177.872 176.094 0.016 0.000 1.039 70 V CA 2.634 64.946 62.300 0.020 0.000 1.016 70 V CB -0.260 31.578 31.823 0.025 0.000 0.650 70 V HN 0.820 nan 8.190 nan 0.000 0.449 71 K N -0.051 120.356 120.400 0.013 0.000 2.147 71 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 71 K C 2.341 178.945 176.600 0.006 0.000 1.049 71 K CA 1.911 58.203 56.287 0.009 0.000 0.936 71 K CB -0.277 32.226 32.500 0.006 0.000 0.722 71 K HN 0.567 nan 8.250 nan 0.000 0.446 72 K N 0.154 120.556 120.400 0.004 0.000 2.062 72 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 72 K C 2.010 178.610 176.600 0.001 0.000 1.051 72 K CA 0.842 57.129 56.287 0.001 0.000 0.941 72 K CB -0.027 32.472 32.500 -0.002 0.000 0.719 72 K HN 0.100 nan 8.250 nan 0.000 0.440 73 L N 1.742 122.966 121.223 0.002 0.000 2.109 73 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 73 L C 1.423 178.295 176.870 0.003 0.000 1.086 73 L CA 1.817 56.655 54.840 -0.004 0.000 0.760 73 L CB -0.484 41.571 42.059 -0.006 0.000 0.910 73 L HN 0.161 nan 8.230 nan 0.000 0.437 74 D N -0.804 119.604 120.400 0.013 0.000 2.106 74 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 74 D C 2.314 178.628 176.300 0.025 0.000 0.997 74 D CA 1.769 55.784 54.000 0.023 0.000 0.834 74 D CB -0.282 40.530 40.800 0.020 0.000 0.956 74 D HN 0.240 nan 8.370 nan 0.000 0.448 75 V N 0.800 120.723 119.914 0.015 0.000 2.358 75 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 75 V C 2.437 178.540 176.094 0.014 0.000 1.047 75 V CA 0.943 63.252 62.300 0.015 0.000 1.035 75 V CB -0.393 31.434 31.823 0.007 0.000 0.658 75 V HN 0.125 nan 8.190 nan 0.000 0.452 76 L N 0.216 121.442 121.223 0.005 0.000 1.989 76 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 76 L C 2.544 179.413 176.870 -0.003 0.000 1.071 76 L CA 2.343 57.180 54.840 -0.004 0.000 0.749 76 L CB -0.826 41.224 42.059 -0.015 0.000 0.890 76 L HN 0.296 nan 8.230 nan 0.000 0.431 77 S N -0.207 115.495 115.700 0.003 0.000 2.356 77 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 77 S C 1.821 176.443 174.600 0.037 0.000 1.032 77 S CA 1.502 59.708 58.200 0.010 0.000 1.005 77 S CB -0.677 62.539 63.200 0.027 0.000 0.867 77 S HN 0.598 nan 8.310 nan 0.000 0.449 78 N N 1.365 120.110 118.700 0.075 0.000 2.069 78 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 78 N C 1.716 177.276 175.510 0.083 0.000 1.031 78 N CA 1.717 54.850 53.050 0.139 0.000 0.852 78 N CB -0.406 38.154 38.487 0.121 0.000 1.018 78 N HN 0.220 nan 8.380 nan 0.000 0.423 79 S N 0.048 115.771 115.700 0.038 0.000 2.382 79 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 79 S C 1.953 176.542 174.600 -0.018 0.000 1.027 79 S CA 0.729 58.937 58.200 0.013 0.000 0.991 79 S CB -0.307 62.895 63.200 0.004 0.000 0.823 79 S HN 0.300 nan 8.310 nan 0.000 0.469 80 L N 0.828 122.032 121.223 -0.032 0.000 2.017 80 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 80 L C 2.351 179.155 176.870 -0.109 0.000 1.073 80 L CA 1.022 55.826 54.840 -0.060 0.000 0.745 80 L CB -0.621 41.405 42.059 -0.055 0.000 0.894 80 L HN 0.206 nan 8.230 nan 0.000 0.432 81 V N -0.056 119.760 119.914 -0.163 0.000 2.270 81 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 81 V C 2.284 178.189 176.094 -0.316 0.000 1.043 81 V CA 1.790 63.876 62.300 -0.355 0.000 1.014 81 V CB -0.292 31.112 31.823 -0.698 0.000 0.645 81 V HN 0.288 nan 8.190 nan 0.000 0.447 82 I N 0.684 121.162 120.570 -0.154 0.000 2.163 82 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 82 I C 2.246 178.337 176.117 -0.045 0.000 1.085 82 I CA 2.159 63.445 61.300 -0.024 0.000 1.347 82 I CB -0.564 37.488 38.000 0.087 0.000 1.044 82 I HN 0.384 nan 8.210 nan 0.000 0.408 83 N N -0.009 118.664 118.700 -0.046 0.000 2.142 83 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 83 N C 1.792 177.270 175.510 -0.053 0.000 1.023 83 N CA 1.180 54.206 53.050 -0.040 0.000 0.852 83 N CB -0.114 38.355 38.487 -0.029 0.000 0.998 83 N HN 0.154 nan 8.380 nan 0.000 0.424 84 M N 0.252 119.805 119.600 -0.080 0.000 2.132 84 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 84 M C 1.891 178.140 176.300 -0.085 0.000 1.065 84 M CA 1.214 56.465 55.300 -0.082 0.000 1.122 84 M CB -1.003 31.532 32.600 -0.108 0.000 1.365 84 M HN 0.190 nan 8.290 nan 0.000 0.411 85 L N -0.610 120.541 121.223 -0.119 0.000 2.027 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.206 85 L C 2.577 179.419 176.870 -0.047 0.000 1.074 85 L CA 1.229 56.012 54.840 -0.096 0.000 0.745 85 L CB -0.693 41.292 42.059 -0.124 0.000 0.898 85 L HN 0.378 nan 8.230 nan 0.000 0.433 86 Q N -0.135 119.636 119.800 -0.048 0.000 2.050 86 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 86 Q C 2.339 178.279 176.000 -0.100 0.000 0.980 86 Q CA 1.965 57.728 55.803 -0.065 0.000 0.840 86 Q CB -0.201 28.502 28.738 -0.058 0.000 0.898 86 Q HN 0.582 nan 8.270 nan 0.000 0.424 87 S N 0.235 115.907 115.700 -0.048 0.000 2.547 87 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 87 S C 1.885 176.576 174.600 0.151 0.000 0.980 87 S CA 0.969 59.182 58.200 0.021 0.000 0.941 87 S CB -0.234 62.992 63.200 0.044 0.000 0.763 87 S HN 0.373 nan 8.310 nan 0.000 0.532 88 S N 0.273 116.028 115.700 0.091 0.000 2.481 88 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 88 S C 0.706 175.478 174.600 0.286 0.000 0.996 88 S CA 0.329 58.611 58.200 0.137 0.000 0.942 88 S CB -1.199 62.028 63.200 0.046 0.000 0.768 88 S HN 0.660 nan 8.310 nan 0.000 0.520 89 Y N 0.411 120.717 120.300 0.009 0.000 4.490 89 Y HA -0.254 4.296 4.550 -0.000 0.000 0.233 89 Y C 1.282 177.207 175.900 0.043 0.000 1.101 89 Y CA 0.560 58.672 58.100 0.020 0.000 2.010 89 Y CB -2.282 36.186 38.460 0.014 0.000 1.622 89 Y HN 0.383 nan 8.280 nan 0.000 0.675 90 S N -1.242 114.549 115.700 0.152 0.000 2.559 90 S HA 0.118 4.588 4.470 -0.000 0.000 0.226 90 S C 0.702 175.419 174.600 0.195 0.000 1.000 90 S CA 0.431 58.745 58.200 0.189 0.000 0.948 90 S CB 0.608 63.924 63.200 0.193 0.000 0.870 90 S HN 0.491 nan 8.310 nan 0.000 0.497 91 T N -1.140 113.476 114.554 0.104 0.000 2.887 91 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 91 T C 0.859 175.587 174.700 0.048 0.000 1.021 91 T CA -0.612 61.547 62.100 0.099 0.000 1.000 91 T CB 1.481 70.393 68.868 0.074 0.000 1.034 91 T HN 0.236 nan 8.240 nan 0.000 0.467 92 C N 0.974 120.306 119.300 0.053 0.000 3.123 92 C HA 0.672 5.132 4.460 -0.000 0.000 0.399 92 C C -0.005 175.003 174.990 0.029 0.000 1.320 92 C CA -0.378 58.654 59.018 0.023 0.000 1.949 92 C CB -0.752 26.992 27.740 0.007 0.000 2.692 92 C HN 0.687 nan 8.230 nan 0.000 0.623 93 V N 2.160 122.107 119.914 0.055 0.000 2.711 93 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 93 V C -0.912 175.236 176.094 0.090 0.000 1.097 93 V CA -0.230 62.102 62.300 0.053 0.000 0.906 93 V CB 1.781 33.624 31.823 0.033 0.000 1.015 93 V HN 0.380 nan 8.190 nan 0.000 0.427 94 L N 4.335 125.612 121.223 0.091 0.000 2.346 94 L HA 0.786 5.126 4.340 -0.000 0.000 0.274 94 L C -0.801 176.089 176.870 0.035 0.000 1.007 94 L CA -1.004 53.920 54.840 0.140 0.000 0.818 94 L CB 2.236 44.451 42.059 0.260 0.000 1.284 94 L HN 0.350 nan 8.230 nan 0.000 0.424 95 V N 1.423 121.318 119.914 -0.031 0.000 2.448 95 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 95 V C -0.177 175.595 176.094 -0.536 0.000 1.025 95 V CA -0.303 61.896 62.300 -0.168 0.000 0.859 95 V CB 1.861 33.639 31.823 -0.075 0.000 0.988 95 V HN 0.815 nan 8.190 nan 0.000 0.431 96 S N 2.502 117.830 115.700 -0.620 0.000 2.503 96 S HA 0.330 4.800 4.470 -0.000 0.000 0.301 96 S C 0.880 175.053 174.600 -0.711 0.000 1.087 96 S CA -0.492 57.108 58.200 -1.000 0.000 1.042 96 S CB 1.792 64.545 63.200 -0.746 0.000 1.043 96 S HN 0.853 nan 8.310 nan 0.000 0.489 97 E N 2.059 121.661 120.200 -0.996 0.000 2.219 97 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 97 E C 0.714 177.123 176.600 -0.318 0.000 0.998 97 E CA 1.348 57.294 56.400 -0.756 0.000 0.818 97 E CB 0.119 29.507 29.700 -0.521 0.000 0.741 97 E HN 0.681 nan 8.360 nan 0.000 0.477 98 E N 0.245 120.296 120.200 -0.248 0.000 2.442 98 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 98 E C -0.207 176.332 176.600 -0.101 0.000 1.030 98 E CA 0.152 56.474 56.400 -0.129 0.000 0.869 98 E CB 0.004 29.668 29.700 -0.059 0.000 0.857 98 E HN 0.217 nan 8.360 nan 0.000 0.505 99 N N 0.452 119.093 118.700 -0.097 0.000 2.342 99 N HA 0.085 4.825 4.740 -0.000 0.000 0.293 99 N C 0.540 176.076 175.510 0.044 0.000 1.026 99 N CA -0.323 52.708 53.050 -0.032 0.000 0.857 99 N CB 2.211 40.684 38.487 -0.023 0.000 1.256 99 N HN -0.194 nan 8.380 nan 0.000 0.484 100 K N 0.678 121.096 120.400 0.030 0.000 2.103 100 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 100 K C -0.489 176.232 176.600 0.201 0.000 1.048 100 K CA 1.281 57.622 56.287 0.090 0.000 0.930 100 K CB 0.206 32.722 32.500 0.028 0.000 0.716 100 K HN 0.588 nan 8.250 nan 0.000 0.444 101 D N -0.759 119.700 120.400 0.100 0.000 2.350 101 D HA 0.261 4.901 4.640 -0.000 0.000 0.238 101 D C -1.047 175.265 176.300 0.021 0.000 0.989 101 D CA -0.323 53.709 54.000 0.054 0.000 0.921 101 D CB 1.817 42.634 40.800 0.028 0.000 1.297 101 D HN 0.224 nan 8.370 nan 0.000 0.490 102 A N 1.235 124.048 122.820 -0.011 0.000 2.483 102 A HA 0.299 4.619 4.320 -0.000 0.000 0.238 102 A C 0.152 177.735 177.584 -0.003 0.000 1.070 102 A CA 0.144 52.168 52.037 -0.023 0.000 0.770 102 A CB -0.134 18.848 19.000 -0.031 0.000 1.008 102 A HN 0.477 nan 8.150 nan 0.000 0.497 103 I N 3.171 123.745 120.570 0.007 0.000 2.312 103 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 103 I C -0.499 175.631 176.117 0.021 0.000 1.008 103 I CA -0.362 60.949 61.300 0.019 0.000 1.226 103 I CB 1.113 39.137 38.000 0.040 0.000 1.371 103 I HN 0.349 nan 8.210 nan 0.000 0.468 104 I N 5.148 125.724 120.570 0.010 0.000 2.331 104 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 104 I C 0.660 176.776 176.117 -0.002 0.000 0.998 104 I CA -0.303 60.999 61.300 0.004 0.000 1.267 104 I CB 1.016 39.015 38.000 -0.003 0.000 1.386 104 I HN 0.520 nan 8.210 nan 0.000 0.476 105 T N 5.620 120.171 114.554 -0.005 0.000 2.916 105 T HA 0.277 4.627 4.350 -0.000 0.000 0.303 105 T C 0.770 175.447 174.700 -0.039 0.000 1.025 105 T CA -0.351 61.733 62.100 -0.027 0.000 1.142 105 T CB 0.569 69.417 68.868 -0.033 0.000 0.947 105 T HN 0.738 nan 8.240 nan 0.000 0.544 106 A N 3.075 125.863 122.820 -0.053 0.000 2.561 106 A HA 0.085 4.405 4.320 -0.000 0.000 0.234 106 A C 1.689 179.236 177.584 -0.061 0.000 1.055 106 A CA -0.083 51.922 52.037 -0.052 0.000 0.756 106 A CB -0.050 18.915 19.000 -0.059 0.000 0.986 106 A HN 1.012 nan 8.150 nan 0.000 0.505 107 K N 1.181 121.557 120.400 -0.039 0.000 2.074 107 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 107 K C 1.757 178.337 176.600 -0.032 0.000 1.048 107 K CA 2.292 58.562 56.287 -0.029 0.000 0.926 107 K CB -0.112 32.380 32.500 -0.014 0.000 0.713 107 K HN 0.864 nan 8.250 nan 0.000 0.444 108 E N 0.233 120.411 120.200 -0.037 0.000 2.204 108 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 108 E C 0.629 177.179 176.600 -0.083 0.000 0.990 108 E CA 1.292 57.682 56.400 -0.017 0.000 0.821 108 E CB 0.242 29.943 29.700 0.002 0.000 0.750 108 E HN 0.216 nan 8.360 nan 0.000 0.477 109 K N -0.142 120.111 120.400 -0.244 0.000 2.440 109 K HA 0.181 4.501 4.320 -0.000 0.000 0.206 109 K C -0.127 176.300 176.600 -0.288 0.000 1.025 109 K CA -0.311 55.619 56.287 -0.595 0.000 1.135 109 K CB 0.617 32.689 32.500 -0.713 0.000 0.856 109 K HN -0.110 nan 8.250 nan 0.000 0.502 110 R N 0.772 121.209 120.500 -0.106 0.000 2.340 110 R HA 0.214 4.554 4.340 -0.000 0.000 0.300 110 R C 0.024 176.329 176.300 0.009 0.000 1.069 110 R CA -0.053 56.022 56.100 -0.042 0.000 0.984 110 R CB 0.795 31.080 30.300 -0.026 0.000 1.003 110 R HN 0.237 nan 8.270 nan 0.000 0.459 111 G N 1.454 110.268 108.800 0.024 0.000 3.217 111 G HA2 0.124 4.084 3.960 -0.000 0.000 0.213 111 G HA3 0.124 4.084 3.960 -0.000 0.000 0.213 111 G C -0.294 174.599 174.900 -0.012 0.000 1.294 111 G CA -0.436 44.688 45.100 0.039 0.000 0.987 111 G HN 0.554 nan 8.290 nan 0.000 0.584 112 K N -1.453 118.895 120.400 -0.086 0.000 2.314 112 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 112 K C -0.448 175.960 176.600 -0.320 0.000 1.045 112 K CA 0.241 56.363 56.287 -0.274 0.000 0.988 112 K CB 0.003 32.191 32.500 -0.519 0.000 0.783 112 K HN 0.383 nan 8.250 nan 0.000 0.484 113 Y N 0.046 120.371 120.300 0.043 0.000 2.387 113 Y HA 0.288 4.838 4.550 0.000 0.000 0.330 113 Y C -0.157 175.789 175.900 0.075 0.000 1.133 113 Y CA -0.976 57.160 58.100 0.060 0.000 1.152 113 Y CB 1.706 40.196 38.460 0.049 0.000 1.215 113 Y HN -0.362 nan 8.280 nan 0.000 0.466 114 V N 3.770 123.861 119.914 0.295 0.000 2.435 114 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 114 V C -0.699 175.571 176.094 0.293 0.000 1.030 114 V CA -0.878 61.564 62.300 0.237 0.000 0.881 114 V CB 1.487 33.425 31.823 0.191 0.000 0.983 114 V HN 0.506 nan 8.190 nan 0.000 0.445 115 V N 3.276 123.347 119.914 0.262 0.000 2.531 115 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 115 V C -0.350 175.956 176.094 0.353 0.000 1.034 115 V CA -0.501 61.989 62.300 0.316 0.000 0.865 115 V CB 1.755 33.745 31.823 0.278 0.000 0.995 115 V HN 0.962 nan 8.190 nan 0.000 0.424 116 C N 6.350 125.870 119.300 0.367 0.000 2.303 116 C HA 0.878 5.338 4.460 -0.000 0.000 0.326 116 C C -0.248 174.975 174.990 0.389 0.000 1.285 116 C CA -0.769 58.422 59.018 0.289 0.000 1.675 116 C CB -0.532 27.392 27.740 0.307 0.000 2.289 116 C HN 0.852 nan 8.230 nan 0.000 0.512 117 F N 0.564 120.627 119.950 0.188 0.000 2.631 117 F HA 0.655 5.182 4.527 -0.000 0.000 0.308 117 F C -1.082 174.725 175.800 0.011 0.000 1.097 117 F CA -1.031 57.075 58.000 0.176 0.000 0.952 117 F CB 1.124 40.219 39.000 0.159 0.000 1.307 117 F HN 0.309 nan 8.300 nan 0.000 0.450 118 D N 3.902 124.459 120.400 0.262 0.000 2.460 118 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 118 D C -1.902 174.588 176.300 0.316 0.000 1.079 118 D CA -2.519 51.570 54.000 0.149 0.000 0.864 118 D CB 2.099 43.032 40.800 0.220 0.000 1.048 118 D HN 0.323 nan 8.370 nan 0.000 0.523 119 P HA -0.018 nan 4.420 nan 0.000 0.219 119 P C 0.350 177.787 177.300 0.228 0.000 1.150 119 P CA 0.265 63.563 63.100 0.329 0.000 0.814 119 P CB 0.893 32.791 31.700 0.329 0.000 0.787 120 L N 0.284 121.617 121.223 0.184 0.000 2.440 120 L HA 0.372 4.712 4.340 -0.000 0.000 0.261 120 L C -1.033 175.917 176.870 0.134 0.000 1.382 120 L CA -0.639 54.300 54.840 0.165 0.000 0.871 120 L CB 0.608 42.731 42.059 0.107 0.000 1.052 120 L HN -0.269 nan 8.230 nan 0.000 0.509 121 D N 2.043 122.531 120.400 0.146 0.000 2.348 121 D HA 0.489 5.129 4.640 -0.000 0.000 0.253 121 D C 1.145 177.499 176.300 0.090 0.000 1.161 121 D CA 1.414 55.481 54.000 0.111 0.000 0.876 121 D CB 1.504 42.367 40.800 0.105 0.000 1.160 121 D HN 0.782 nan 8.370 nan 0.000 0.459 122 G N 2.651 111.496 108.800 0.075 0.000 2.176 122 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.232 122 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.232 122 G C 1.102 176.039 174.900 0.063 0.000 0.986 122 G CA 0.799 45.936 45.100 0.061 0.000 0.643 122 G HN 0.657 nan 8.290 nan 0.000 0.522 123 S N 0.868 116.608 115.700 0.067 0.000 2.469 123 S HA -0.018 4.452 4.470 -0.000 0.000 0.238 123 S C 2.468 177.096 174.600 0.047 0.000 0.998 123 S CA 1.812 60.046 58.200 0.055 0.000 0.957 123 S CB -0.459 62.773 63.200 0.052 0.000 0.764 123 S HN 1.617 nan 8.310 nan 0.000 0.514 124 S N 2.360 118.090 115.700 0.050 0.000 2.442 124 S HA 0.004 4.474 4.470 -0.000 0.000 0.236 124 S C 1.031 175.659 174.600 0.046 0.000 1.007 124 S CA 0.603 58.831 58.200 0.047 0.000 0.965 124 S CB -0.570 62.661 63.200 0.052 0.000 0.773 124 S HN 0.676 nan 8.310 nan 0.000 0.504 125 N N 0.874 119.603 118.700 0.048 0.000 2.535 125 N HA 0.299 5.039 4.740 -0.000 0.000 0.294 125 N C 0.343 175.877 175.510 0.040 0.000 1.408 125 N CA -0.146 52.931 53.050 0.044 0.000 0.927 125 N CB 0.643 39.158 38.487 0.046 0.000 1.276 125 N HN 0.282 nan 8.380 nan 0.000 0.505 126 I N 0.909 121.503 120.570 0.039 0.000 2.546 126 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 126 I C 0.575 176.711 176.117 0.032 0.000 1.163 126 I CA 1.278 62.599 61.300 0.036 0.000 1.457 126 I CB 0.060 38.079 38.000 0.032 0.000 1.092 126 I HN -0.010 nan 8.210 nan 0.000 0.434 127 D N 0.184 120.604 120.400 0.033 0.000 2.310 127 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 127 D C 1.999 178.316 176.300 0.028 0.000 0.965 127 D CA 1.009 55.029 54.000 0.032 0.000 0.879 127 D CB -0.235 40.586 40.800 0.034 0.000 0.921 127 D HN 0.553 nan 8.370 nan 0.000 0.510 128 C N -0.788 118.529 119.300 0.029 0.000 2.754 128 C HA 0.428 4.888 4.460 -0.000 0.000 0.276 128 C C 1.263 176.267 174.990 0.024 0.000 1.264 128 C CA -0.624 58.409 59.018 0.025 0.000 1.700 128 C CB -1.368 26.388 27.740 0.027 0.000 1.885 128 C HN 0.335 nan 8.230 nan 0.000 0.607 129 L N -0.204 121.034 121.223 0.025 0.000 4.040 129 L HA -0.228 4.112 4.340 -0.000 0.000 0.410 129 L C 1.134 178.021 176.870 0.029 0.000 1.187 129 L CA 0.317 55.173 54.840 0.026 0.000 0.956 129 L CB -2.443 39.628 42.059 0.020 0.000 2.022 129 L HN 0.679 nan 8.230 nan 0.000 0.897 130 A N -0.047 122.790 122.820 0.028 0.000 2.520 130 A HA 0.379 4.699 4.320 -0.000 0.000 0.235 130 A C 1.118 178.723 177.584 0.034 0.000 1.065 130 A CA 0.665 52.717 52.037 0.024 0.000 0.764 130 A CB 0.229 19.239 19.000 0.017 0.000 1.002 130 A HN 0.307 nan 8.150 nan 0.000 0.502 131 S N 0.624 116.339 115.700 0.025 0.000 2.593 131 S HA 0.275 4.745 4.470 -0.000 0.000 0.300 131 S C 0.412 175.037 174.600 0.041 0.000 1.267 131 S CA 0.906 59.125 58.200 0.033 0.000 1.065 131 S CB -0.529 62.668 63.200 -0.004 0.000 0.807 131 S HN 0.705 nan 8.310 nan 0.000 0.499 132 I N -0.679 119.953 120.570 0.103 0.000 3.322 132 I HA 1.048 5.218 4.170 -0.000 0.000 0.313 132 I C 0.170 176.391 176.117 0.173 0.000 1.129 132 I CA -1.221 60.156 61.300 0.128 0.000 0.963 132 I CB 2.009 40.103 38.000 0.155 0.000 1.273 132 I HN 0.653 nan 8.210 nan 0.000 0.473 133 G N 0.277 109.178 108.800 0.169 0.000 2.645 133 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 133 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 133 G C -1.725 173.298 174.900 0.206 0.000 1.415 133 G CA -0.498 44.631 45.100 0.049 0.000 0.785 133 G HN 0.684 nan 8.290 nan 0.000 0.483 134 T N 0.470 115.115 114.554 0.151 0.000 2.861 134 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 134 T C -0.512 174.349 174.700 0.268 0.000 1.003 134 T CA -0.155 62.103 62.100 0.262 0.000 0.977 134 T CB 1.237 70.299 68.868 0.323 0.000 0.996 134 T HN 0.440 nan 8.240 nan 0.000 0.448 135 I N 3.866 124.624 120.570 0.313 0.000 2.582 135 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 135 I C -1.101 175.246 176.117 0.383 0.000 1.066 135 I CA -1.189 60.267 61.300 0.259 0.000 1.053 135 I CB 1.804 39.916 38.000 0.188 0.000 1.241 135 I HN 0.686 nan 8.210 nan 0.000 0.421 136 F N 3.604 123.660 119.950 0.177 0.000 2.654 136 F HA 0.943 5.470 4.527 -0.000 0.000 0.308 136 F C -1.170 174.686 175.800 0.094 0.000 1.108 136 F CA -0.955 57.151 58.000 0.178 0.000 0.957 136 F CB 1.532 40.608 39.000 0.127 0.000 1.309 136 F HN 0.454 nan 8.300 nan 0.000 0.446 137 A N 3.096 126.046 122.820 0.217 0.000 2.422 137 A HA 0.852 5.172 4.320 -0.000 0.000 0.302 137 A C -1.537 176.105 177.584 0.096 0.000 1.041 137 A CA -0.749 51.294 52.037 0.010 0.000 0.708 137 A CB 1.253 20.243 19.000 -0.017 0.000 1.257 137 A HN 0.807 nan 8.150 nan 0.000 0.414 138 I N 1.736 122.237 120.570 -0.114 0.000 2.433 138 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 138 I C -1.221 174.741 176.117 -0.258 0.000 1.001 138 I CA -0.477 60.801 61.300 -0.037 0.000 1.119 138 I CB 1.663 39.630 38.000 -0.055 0.000 1.289 138 I HN 0.683 nan 8.210 nan 0.000 0.438 139 Y N 3.573 123.951 120.300 0.130 0.000 2.536 139 Y HA 0.566 5.116 4.550 -0.000 0.000 0.347 139 Y C -0.028 176.012 175.900 0.235 0.000 1.000 139 Y CA -0.919 57.259 58.100 0.130 0.000 1.051 139 Y CB 1.823 40.325 38.460 0.071 0.000 1.259 139 Y HN 0.434 nan 8.280 nan 0.000 0.468 140 R N 2.179 122.867 120.500 0.313 0.000 2.308 140 R HA 0.245 4.585 4.340 -0.000 0.000 0.305 140 R C -0.445 175.891 176.300 0.059 0.000 1.053 140 R CA -0.689 55.468 56.100 0.096 0.000 0.957 140 R CB 0.671 30.986 30.300 0.025 0.000 1.022 140 R HN 0.612 nan 8.270 nan 0.000 0.461 141 K N 2.488 122.874 120.400 -0.023 0.000 2.416 141 K HA -0.014 4.306 4.320 -0.000 0.000 0.283 141 K C 0.161 176.744 176.600 -0.028 0.000 1.037 141 K CA 0.572 56.849 56.287 -0.017 0.000 0.995 141 K CB 0.712 33.191 32.500 -0.036 0.000 0.938 141 K HN 0.838 nan 8.250 nan 0.000 0.475 142 T N -1.024 113.524 114.554 -0.010 0.000 2.971 142 T HA 0.011 4.361 4.350 -0.000 0.000 0.252 142 T C 0.848 175.540 174.700 -0.013 0.000 1.022 142 T CA 0.043 62.138 62.100 -0.009 0.000 0.980 142 T CB 0.063 68.936 68.868 0.009 0.000 1.044 142 T HN 0.487 nan 8.240 nan 0.000 0.501 143 S N 0.928 116.618 115.700 -0.016 0.000 2.614 143 S HA 0.345 4.815 4.470 -0.000 0.000 0.265 143 S C 0.668 175.258 174.600 -0.018 0.000 1.303 143 S CA -0.669 57.521 58.200 -0.016 0.000 1.000 143 S CB 1.122 64.312 63.200 -0.018 0.000 0.935 143 S HN 0.167 nan 8.310 nan 0.000 0.551 144 E N 0.165 120.356 120.200 -0.015 0.000 2.460 144 E HA 0.097 4.447 4.350 -0.000 0.000 0.200 144 E C -0.290 176.302 176.600 -0.013 0.000 1.011 144 E CA -0.027 56.365 56.400 -0.015 0.000 0.912 144 E CB 0.025 29.718 29.700 -0.012 0.000 0.953 144 E HN 0.678 nan 8.360 nan 0.000 0.494 145 D N 1.943 122.335 120.400 -0.013 0.000 2.364 145 D HA -0.049 4.591 4.640 -0.000 0.000 0.236 145 D C 0.577 176.870 176.300 -0.013 0.000 1.221 145 D CA 0.518 54.511 54.000 -0.013 0.000 0.891 145 D CB 0.683 41.475 40.800 -0.014 0.000 1.190 145 D HN -0.102 nan 8.370 nan 0.000 0.449 146 E N 1.325 121.518 120.200 -0.012 0.000 2.452 146 E HA 0.036 4.386 4.350 -0.000 0.000 0.261 146 E C -1.932 174.661 176.600 -0.013 0.000 0.987 146 E CA -0.945 55.448 56.400 -0.011 0.000 0.926 146 E CB 0.100 29.794 29.700 -0.010 0.000 0.934 146 E HN 0.183 nan 8.360 nan 0.000 0.452 147 P HA -0.020 nan 4.420 nan 0.000 0.268 147 P C -0.512 176.781 177.300 -0.012 0.000 1.205 147 P CA 0.154 63.247 63.100 -0.012 0.000 0.771 147 P CB 0.751 32.446 31.700 -0.008 0.000 0.858 148 S N 0.139 115.831 115.700 -0.014 0.000 2.672 148 S HA 0.214 4.684 4.470 -0.000 0.000 0.271 148 S C 1.011 175.597 174.600 -0.023 0.000 1.171 148 S CA -0.560 57.630 58.200 -0.017 0.000 0.817 148 S CB 1.074 64.263 63.200 -0.019 0.000 1.150 148 S HN 0.460 nan 8.310 nan 0.000 0.478 149 E N 0.875 121.058 120.200 -0.028 0.000 2.204 149 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 149 E C 1.374 177.942 176.600 -0.055 0.000 0.990 149 E CA 0.961 57.336 56.400 -0.042 0.000 0.821 149 E CB -0.447 29.225 29.700 -0.046 0.000 0.750 149 E HN 0.621 nan 8.360 nan 0.000 0.477 150 K N 0.706 121.078 120.400 -0.047 0.000 2.211 150 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 150 K C 1.531 178.091 176.600 -0.066 0.000 1.047 150 K CA 1.539 57.794 56.287 -0.054 0.000 0.935 150 K CB -0.077 32.399 32.500 -0.040 0.000 0.728 150 K HN 0.256 nan 8.250 nan 0.000 0.452 151 D N 0.447 120.814 120.400 -0.056 0.000 2.264 151 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 151 D C 1.419 177.658 176.300 -0.102 0.000 0.966 151 D CA 0.825 54.790 54.000 -0.059 0.000 0.864 151 D CB 0.126 40.909 40.800 -0.028 0.000 0.933 151 D HN 0.221 nan 8.370 nan 0.000 0.499 152 A N 0.138 122.892 122.820 -0.110 0.000 2.251 152 A HA 0.115 4.435 4.320 -0.000 0.000 0.209 152 A C 1.552 178.992 177.584 -0.239 0.000 1.187 152 A CA -0.044 51.892 52.037 -0.169 0.000 0.823 152 A CB -0.154 18.790 19.000 -0.094 0.000 0.846 152 A HN 0.147 nan 8.150 nan 0.000 0.486 153 L N 0.653 121.760 121.223 -0.193 0.000 2.978 153 L HA 0.163 4.503 4.340 -0.000 0.000 0.239 153 L C -0.045 176.713 176.870 -0.188 0.000 1.293 153 L CA -0.175 54.563 54.840 -0.171 0.000 1.085 153 L CB -0.147 41.846 42.059 -0.110 0.000 1.432 153 L HN 0.423 nan 8.230 nan 0.000 0.512 154 Q N 0.417 120.028 119.800 -0.314 0.000 2.259 154 Q HA 0.251 4.591 4.340 -0.000 0.000 0.249 154 Q C 0.196 176.082 176.000 -0.190 0.000 0.914 154 Q CA -0.689 54.958 55.803 -0.260 0.000 0.904 154 Q CB 2.124 30.652 28.738 -0.349 0.000 1.213 154 Q HN 0.493 nan 8.270 nan 0.000 0.428 155 C N -0.037 119.239 119.300 -0.040 0.000 2.727 155 C HA 0.316 4.776 4.460 -0.000 0.000 0.401 155 C C 1.897 176.986 174.990 0.165 0.000 1.294 155 C CA -0.123 58.916 59.018 0.036 0.000 2.134 155 C CB -0.453 27.312 27.740 0.042 0.000 2.724 155 C HN 1.040 nan 8.230 nan 0.000 0.677 156 G N 1.422 110.327 108.800 0.176 0.000 2.479 156 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 156 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 156 G C 1.621 176.643 174.900 0.203 0.000 1.115 156 G CA 0.253 45.494 45.100 0.235 0.000 0.757 156 G HN 0.822 nan 8.290 nan 0.000 0.560 157 R N 0.555 121.157 120.500 0.170 0.000 2.200 157 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 157 R C 1.381 177.770 176.300 0.149 0.000 1.127 157 R CA 0.997 57.188 56.100 0.151 0.000 0.989 157 R CB -0.755 29.610 30.300 0.109 0.000 0.869 157 R HN 0.497 nan 8.270 nan 0.000 0.459 158 N N 0.068 118.888 118.700 0.199 0.000 2.322 158 N HA 0.123 4.863 4.740 -0.000 0.000 0.194 158 N C 0.022 175.568 175.510 0.060 0.000 1.126 158 N CA -0.180 52.992 53.050 0.204 0.000 0.845 158 N CB 0.250 38.914 38.487 0.295 0.000 0.976 158 N HN 0.081 nan 8.380 nan 0.000 0.475 159 I N 0.776 121.219 120.570 -0.212 0.000 2.752 159 I HA -0.138 4.032 4.170 -0.000 0.000 0.289 159 I C 1.202 177.064 176.117 -0.425 0.000 1.197 159 I CA 0.067 60.936 61.300 -0.719 0.000 1.432 159 I CB 0.970 38.364 38.000 -1.010 0.000 1.359 159 I HN -0.011 nan 8.210 nan 0.000 0.571 160 V N 5.959 125.644 119.914 -0.382 0.000 2.795 160 V HA 0.258 4.378 4.120 -0.000 0.000 0.243 160 V C 0.632 176.618 176.094 -0.180 0.000 1.069 160 V CA 1.173 63.379 62.300 -0.157 0.000 1.089 160 V CB 0.277 32.092 31.823 -0.013 0.000 0.756 160 V HN 0.875 nan 8.190 nan 0.000 0.471 161 A N -0.973 121.666 122.820 -0.302 0.000 2.589 161 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 161 A C -0.963 176.436 177.584 -0.308 0.000 1.062 161 A CA 0.174 52.093 52.037 -0.197 0.000 0.686 161 A CB 1.657 20.622 19.000 -0.058 0.000 1.282 161 A HN 0.686 nan 8.150 nan 0.000 0.404 162 A N -0.202 122.466 122.820 -0.254 0.000 2.602 162 A HA 1.050 5.370 4.320 -0.000 0.000 0.290 162 A C -0.097 177.180 177.584 -0.512 0.000 1.114 162 A CA -0.018 51.767 52.037 -0.420 0.000 0.683 162 A CB 1.166 19.932 19.000 -0.390 0.000 1.281 162 A HN 2.754 nan 8.150 nan 0.000 0.416 163 G N -1.446 106.736 108.800 -1.031 0.000 2.320 163 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 163 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 163 G C -1.683 172.762 174.900 -0.759 0.000 1.306 163 G CA 0.268 44.861 45.100 -0.845 0.000 0.836 163 G HN 2.200 nan 8.290 nan 0.000 0.517 164 Y N -2.061 118.057 120.300 -0.303 0.000 2.571 164 Y HA 0.873 5.423 4.550 -0.000 0.000 0.341 164 Y C -0.252 175.605 175.900 -0.073 0.000 1.076 164 Y CA -1.552 56.471 58.100 -0.127 0.000 1.029 164 Y CB 1.335 39.720 38.460 -0.125 0.000 1.308 164 Y HN 1.297 nan 8.280 nan 0.000 0.461 165 A N 2.860 125.762 122.820 0.137 0.000 2.317 165 A HA 0.729 5.049 4.320 -0.000 0.000 0.327 165 A C -1.840 175.544 177.584 -0.332 0.000 1.178 165 A CA -0.699 51.261 52.037 -0.127 0.000 0.817 165 A CB 1.201 20.071 19.000 -0.216 0.000 1.189 165 A HN 0.870 nan 8.150 nan 0.000 0.489 166 L N 2.838 123.853 121.223 -0.346 0.000 2.298 166 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 166 L C -1.640 174.986 176.870 -0.406 0.000 1.013 166 L CA -0.396 54.224 54.840 -0.366 0.000 0.824 166 L CB 0.717 42.634 42.059 -0.237 0.000 1.221 166 L HN 0.564 nan 8.230 nan 0.000 0.418 167 Y N 5.318 125.638 120.300 0.035 0.000 2.751 167 Y HA 0.663 5.213 4.550 -0.000 0.000 0.333 167 Y C 0.919 176.826 175.900 0.011 0.000 1.122 167 Y CA -0.153 57.965 58.100 0.031 0.000 1.367 167 Y CB 0.430 38.911 38.460 0.036 0.000 1.242 167 Y HN 0.711 nan 8.280 nan 0.000 0.505 168 G N 0.381 109.230 108.800 0.081 0.000 3.247 168 G HA2 0.181 4.141 3.960 -0.000 0.000 0.163 168 G HA3 0.181 4.141 3.960 -0.000 0.000 0.163 168 G C 0.988 175.918 174.900 0.051 0.000 1.206 168 G CA -0.062 45.067 45.100 0.048 0.000 0.918 168 G HN 0.402 nan 8.290 nan 0.000 0.625 169 S N -0.456 115.265 115.700 0.034 0.000 2.400 169 S HA 0.291 4.761 4.470 -0.000 0.000 0.232 169 S C 1.065 175.685 174.600 0.033 0.000 1.025 169 S CA 1.344 59.564 58.200 0.033 0.000 0.993 169 S CB -0.348 62.870 63.200 0.029 0.000 0.808 169 S HN 1.316 nan 8.310 nan 0.000 0.478 170 A N 0.271 123.111 122.820 0.033 0.000 2.485 170 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 170 A C -0.446 177.168 177.584 0.051 0.000 1.147 170 A CA -0.713 51.345 52.037 0.035 0.000 0.750 170 A CB 1.133 20.148 19.000 0.024 0.000 1.331 170 A HN 0.163 nan 8.150 nan 0.000 0.419 171 T N 1.315 115.911 114.554 0.069 0.000 2.744 171 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 171 T C -0.530 174.262 174.700 0.152 0.000 0.957 171 T CA 0.134 62.305 62.100 0.119 0.000 1.002 171 T CB 0.186 69.173 68.868 0.198 0.000 0.919 171 T HN 0.595 nan 8.240 nan 0.000 0.468 172 L N 4.113 125.392 121.223 0.094 0.000 2.370 172 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 172 L C -1.331 175.560 176.870 0.035 0.000 1.002 172 L CA -0.772 54.125 54.840 0.096 0.000 0.818 172 L CB 1.666 43.668 42.059 -0.094 0.000 1.325 172 L HN 0.360 nan 8.230 nan 0.000 0.418 173 V N 3.645 123.560 119.914 0.001 0.000 2.495 173 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 173 V C -0.000 176.005 176.094 -0.148 0.000 1.031 173 V CA -0.378 61.813 62.300 -0.182 0.000 0.871 173 V CB 1.631 33.164 31.823 -0.484 0.000 0.988 173 V HN 0.894 nan 8.190 nan 0.000 0.432 174 A N 5.271 127.845 122.820 -0.410 0.000 2.276 174 A HA 0.878 5.198 4.320 -0.000 0.000 0.316 174 A C -1.137 176.240 177.584 -0.346 0.000 1.229 174 A CA -0.389 51.369 52.037 -0.465 0.000 0.851 174 A CB 0.951 19.359 19.000 -0.987 0.000 1.165 174 A HN 0.765 nan 8.150 nan 0.000 0.513 175 L N 2.107 123.264 121.223 -0.110 0.000 2.431 175 L HA 0.766 5.106 4.340 -0.000 0.000 0.266 175 L C -0.396 176.498 176.870 0.040 0.000 0.978 175 L CA 0.135 54.963 54.840 -0.021 0.000 0.822 175 L CB 2.216 44.315 42.059 0.066 0.000 1.310 175 L HN 0.634 nan 8.230 nan 0.000 0.409 176 S N 1.046 116.788 115.700 0.071 0.000 2.538 176 S HA 0.663 5.133 4.470 -0.000 0.000 0.288 176 S C 0.130 174.865 174.600 0.225 0.000 1.108 176 S CA 0.186 58.473 58.200 0.146 0.000 0.971 176 S CB 1.334 64.596 63.200 0.103 0.000 1.041 176 S HN 0.814 nan 8.310 nan 0.000 0.483 177 T N 0.428 115.089 114.554 0.179 0.000 3.228 177 T HA 0.516 4.866 4.350 -0.000 0.000 0.278 177 T C 1.166 175.967 174.700 0.167 0.000 1.014 177 T CA 0.341 62.532 62.100 0.151 0.000 0.904 177 T CB 0.088 69.008 68.868 0.087 0.000 1.110 177 T HN 1.594 nan 8.240 nan 0.000 0.541 178 G N 1.540 110.457 108.800 0.195 0.000 2.179 178 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 178 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 178 G C 0.069 174.989 174.900 0.033 0.000 0.990 178 G CA -0.222 44.951 45.100 0.123 0.000 0.646 178 G HN 0.567 nan 8.290 nan 0.000 0.517 179 Q N 0.275 120.096 119.800 0.036 0.000 2.462 179 Q HA 0.570 4.910 4.340 -0.000 0.000 0.395 179 Q C 0.889 176.897 176.000 0.012 0.000 0.911 179 Q CA 0.638 56.454 55.803 0.021 0.000 1.112 179 Q CB 0.789 29.548 28.738 0.035 0.000 1.350 179 Q HN 1.824 nan 8.270 nan 0.000 0.407 180 G N -0.898 107.884 108.800 -0.029 0.000 2.698 180 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.225 180 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.225 180 G C -1.031 173.849 174.900 -0.034 0.000 1.345 180 G CA -0.674 44.400 45.100 -0.043 0.000 0.871 180 G HN 0.247 nan 8.290 nan 0.000 0.540 181 V N 1.622 121.509 119.914 -0.045 0.000 2.448 181 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 181 V C -0.701 175.356 176.094 -0.061 0.000 1.025 181 V CA -0.706 61.564 62.300 -0.050 0.000 0.859 181 V CB 1.783 33.562 31.823 -0.072 0.000 0.988 181 V HN 0.725 nan 8.190 nan 0.000 0.431 182 D N 4.422 124.787 120.400 -0.058 0.000 2.248 182 D HA 0.618 5.257 4.640 -0.000 0.000 0.246 182 D C -0.656 175.488 176.300 -0.260 0.000 1.027 182 D CA -0.274 53.600 54.000 -0.210 0.000 0.853 182 D CB 2.729 43.373 40.800 -0.261 0.000 1.243 182 D HN 0.288 nan 8.370 nan 0.000 0.462 183 L N 1.698 122.647 121.223 -0.457 0.000 2.313 183 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 183 L C -0.785 175.746 176.870 -0.564 0.000 1.013 183 L CA -0.765 53.888 54.840 -0.311 0.000 0.816 183 L CB 0.786 42.760 42.059 -0.141 0.000 1.236 183 L HN 0.180 nan 8.230 nan 0.000 0.419 184 F N 2.613 122.506 119.950 -0.095 0.000 2.551 184 F HA 0.615 5.142 4.527 -0.000 0.000 0.316 184 F C 0.020 175.908 175.800 0.148 0.000 1.089 184 F CA -0.699 57.301 58.000 -0.001 0.000 0.915 184 F CB 2.301 41.281 39.000 -0.034 0.000 1.186 184 F HN 0.331 nan 8.300 nan 0.000 0.456 185 M N 3.267 123.074 119.600 0.345 0.000 2.311 185 M HA 0.498 4.978 4.480 -0.000 0.000 0.325 185 M C -1.410 174.983 176.300 0.156 0.000 1.061 185 M CA -0.957 54.492 55.300 0.247 0.000 0.957 185 M CB 1.473 34.131 32.600 0.097 0.000 1.646 185 M HN 0.541 nan 8.290 nan 0.000 0.434 186 L N 4.631 125.797 121.223 -0.094 0.000 2.477 186 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 186 L C -0.659 176.075 176.870 -0.227 0.000 1.157 186 L CA 0.636 55.149 54.840 -0.545 0.000 0.889 186 L CB 0.085 41.714 42.059 -0.718 0.000 1.158 186 L HN 0.616 nan 8.230 nan 0.000 0.473 187 D N 7.620 127.906 120.400 -0.190 0.000 2.411 187 D HA 0.258 4.898 4.640 -0.000 0.000 0.225 187 D C -1.854 174.373 176.300 -0.121 0.000 1.156 187 D CA -2.104 51.833 54.000 -0.104 0.000 0.874 187 D CB 1.488 42.253 40.800 -0.057 0.000 1.034 187 D HN 0.386 nan 8.370 nan 0.000 0.502 188 P HA -0.026 nan 4.420 nan 0.000 0.226 188 P C 0.914 178.177 177.300 -0.061 0.000 1.153 188 P CA 0.427 63.474 63.100 -0.089 0.000 0.777 188 P CB 0.324 31.985 31.700 -0.066 0.000 0.794 189 A N -0.285 122.506 122.820 -0.047 0.000 1.970 189 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 189 A C 2.072 179.636 177.584 -0.033 0.000 1.170 189 A CA 0.970 52.987 52.037 -0.033 0.000 0.645 189 A CB -1.302 17.684 19.000 -0.024 0.000 0.816 189 A HN 0.184 nan 8.150 nan 0.000 0.447 190 L N -1.092 120.107 121.223 -0.040 0.000 2.209 190 L HA 0.298 4.638 4.340 -0.000 0.000 0.207 190 L C 1.518 178.360 176.870 -0.046 0.000 1.094 190 L CA 1.720 56.539 54.840 -0.035 0.000 0.790 190 L CB -0.327 41.715 42.059 -0.027 0.000 0.932 190 L HN 0.706 nan 8.230 nan 0.000 0.447 191 G N -0.019 108.736 108.800 -0.076 0.000 2.182 191 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 191 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 191 G C 0.034 174.875 174.900 -0.099 0.000 1.042 191 G CA 0.404 45.449 45.100 -0.092 0.000 0.775 191 G HN 0.408 nan 8.290 nan 0.000 0.501 192 E N -1.317 118.812 120.200 -0.118 0.000 2.367 192 E HA 0.588 4.938 4.350 -0.000 0.000 0.273 192 E C -0.764 175.761 176.600 -0.125 0.000 0.903 192 E CA -0.907 55.453 56.400 -0.065 0.000 0.764 192 E CB 1.339 31.046 29.700 0.012 0.000 1.252 192 E HN 0.045 nan 8.360 nan 0.000 0.446 193 F N 0.651 120.606 119.950 0.009 0.000 2.410 193 F HA 0.241 4.768 4.527 -0.000 0.000 0.348 193 F C 0.429 176.297 175.800 0.113 0.000 1.106 193 F CA -0.420 57.607 58.000 0.045 0.000 1.163 193 F CB 1.053 40.040 39.000 -0.021 0.000 1.129 193 F HN -0.003 nan 8.300 nan 0.000 0.516 194 V N 5.166 125.274 119.914 0.324 0.000 2.459 194 V HA 0.240 4.360 4.120 -0.000 0.000 0.295 194 V C -0.434 175.798 176.094 0.230 0.000 1.029 194 V CA -1.038 61.399 62.300 0.229 0.000 0.874 194 V CB 1.741 33.626 31.823 0.104 0.000 0.985 194 V HN 0.506 nan 8.190 nan 0.000 0.438 195 L N 6.715 128.019 121.223 0.135 0.000 2.534 195 L HA 0.163 4.503 4.340 -0.000 0.000 0.271 195 L C 0.911 177.639 176.870 -0.237 0.000 1.178 195 L CA 0.888 55.538 54.840 -0.318 0.000 0.907 195 L CB 1.082 42.917 42.059 -0.374 0.000 1.164 195 L HN 0.631 nan 8.230 nan 0.000 0.482 196 V N 0.877 120.612 119.914 -0.298 0.000 3.572 196 V HA 0.450 4.570 4.120 -0.000 0.000 0.260 196 V C 0.455 176.444 176.094 -0.174 0.000 1.324 196 V CA 0.056 62.258 62.300 -0.164 0.000 1.068 196 V CB -0.166 31.608 31.823 -0.082 0.000 0.837 196 V HN 0.812 nan 8.190 nan 0.000 0.450 197 E N 0.817 120.859 120.200 -0.262 0.000 2.311 197 E HA 0.405 4.755 4.350 -0.000 0.000 0.281 197 E C -1.321 175.119 176.600 -0.267 0.000 0.905 197 E CA -0.537 55.743 56.400 -0.200 0.000 0.778 197 E CB 2.222 31.845 29.700 -0.129 0.000 1.240 197 E HN 0.366 nan 8.360 nan 0.000 0.410 198 K N 3.097 123.383 120.400 -0.190 0.000 2.183 198 K HA 0.171 4.491 4.320 -0.000 0.000 0.274 198 K C -0.841 175.709 176.600 -0.083 0.000 1.009 198 K CA -0.220 55.974 56.287 -0.154 0.000 0.888 198 K CB 0.800 33.252 32.500 -0.081 0.000 1.078 198 K HN 0.580 nan 8.250 nan 0.000 0.459 199 D N 2.266 122.628 120.400 -0.064 0.000 2.718 199 D HA -0.173 4.467 4.640 -0.000 0.000 0.242 199 D C -0.846 175.427 176.300 -0.045 0.000 1.123 199 D CA 0.517 54.495 54.000 -0.036 0.000 0.690 199 D CB -0.712 40.081 40.800 -0.013 0.000 1.059 199 D HN 0.222 nan 8.370 nan 0.000 0.429 200 V N 1.048 120.926 119.914 -0.060 0.000 2.655 200 V HA 0.255 4.375 4.120 -0.000 0.000 0.300 200 V C 0.196 176.265 176.094 -0.041 0.000 1.044 200 V CA 0.250 62.518 62.300 -0.053 0.000 1.095 200 V CB 1.013 32.799 31.823 -0.061 0.000 0.952 200 V HN 0.134 nan 8.190 nan 0.000 0.485 201 K N 6.394 126.776 120.400 -0.031 0.000 2.270 201 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 201 K C -0.414 176.176 176.600 -0.017 0.000 0.936 201 K CA -0.606 55.667 56.287 -0.023 0.000 0.809 201 K CB 2.278 34.768 32.500 -0.017 0.000 1.131 201 K HN 0.803 nan 8.250 nan 0.000 0.427 202 I N 1.847 122.410 120.570 -0.012 0.000 2.638 202 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 202 I C 0.313 176.436 176.117 0.010 0.000 1.088 202 I CA -0.178 61.122 61.300 -0.001 0.000 1.397 202 I CB 0.644 38.647 38.000 0.006 0.000 1.414 202 I HN 0.348 nan 8.210 nan 0.000 0.566 203 K N 5.670 126.082 120.400 0.019 0.000 2.414 203 K HA -0.030 4.290 4.320 -0.000 0.000 0.272 203 K C 0.906 177.525 176.600 0.032 0.000 0.993 203 K CA 0.026 56.327 56.287 0.022 0.000 0.964 203 K CB 0.656 33.170 32.500 0.024 0.000 0.925 203 K HN 0.513 nan 8.250 nan 0.000 0.487 204 K N 1.963 122.381 120.400 0.030 0.000 2.063 204 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 204 K C 0.078 176.714 176.600 0.059 0.000 1.048 204 K CA 1.646 57.957 56.287 0.039 0.000 0.928 204 K CB 0.200 32.720 32.500 0.033 0.000 0.713 204 K HN 0.376 nan 8.250 nan 0.000 0.442 205 K N -0.609 119.826 120.400 0.059 0.000 2.535 205 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 205 K C -0.912 175.716 176.600 0.046 0.000 0.942 205 K CA -0.657 55.682 56.287 0.087 0.000 0.798 205 K CB 1.978 34.536 32.500 0.097 0.000 1.267 205 K HN 0.200 nan 8.250 nan 0.000 0.434 206 G N 1.619 110.450 108.800 0.052 0.000 2.795 206 G HA2 0.389 4.349 3.960 -0.000 0.000 0.267 206 G HA3 0.389 4.349 3.960 -0.000 0.000 0.267 206 G C -0.485 174.202 174.900 -0.355 0.000 1.362 206 G CA -0.477 44.589 45.100 -0.058 0.000 1.048 206 G HN 0.569 nan 8.290 nan 0.000 0.547 207 K N -0.664 119.454 120.400 -0.470 0.000 2.644 207 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 207 K C -0.792 175.505 176.600 -0.504 0.000 1.113 207 K CA -0.112 55.627 56.287 -0.914 0.000 1.073 207 K CB 0.846 33.062 32.500 -0.473 0.000 0.811 207 K HN 0.130 nan 8.250 nan 0.000 0.508 208 I N 1.700 122.202 120.570 -0.114 0.000 2.533 208 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 208 I C -0.627 175.752 176.117 0.437 0.000 1.056 208 I CA -1.115 60.285 61.300 0.168 0.000 1.057 208 I CB 1.285 39.351 38.000 0.109 0.000 1.240 208 I HN 0.068 nan 8.210 nan 0.000 0.423 209 Y N 2.868 123.370 120.300 0.337 0.000 2.468 209 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 209 Y C -0.288 175.748 175.900 0.225 0.000 1.021 209 Y CA -1.056 57.223 58.100 0.299 0.000 1.079 209 Y CB 1.869 40.490 38.460 0.268 0.000 1.226 209 Y HN 0.473 nan 8.280 nan 0.000 0.460 210 S N 6.149 121.981 115.700 0.220 0.000 2.746 210 S HA 0.713 5.183 4.470 -0.000 0.000 0.273 210 S C -1.370 173.318 174.600 0.145 0.000 1.172 210 S CA -0.610 57.727 58.200 0.228 0.000 1.116 210 S CB -0.194 63.272 63.200 0.443 0.000 1.057 210 S HN 1.036 nan 8.310 nan 0.000 0.483 211 L N 2.197 123.358 121.223 -0.103 0.000 2.775 211 L HA 0.702 5.042 4.340 -0.000 0.000 0.263 211 L C -1.352 174.905 176.870 -1.022 0.000 1.017 211 L CA -1.106 53.403 54.840 -0.551 0.000 0.891 211 L CB 1.536 43.416 42.059 -0.299 0.000 1.482 211 L HN 0.438 nan 8.230 nan 0.000 0.410 212 N N 1.321 119.308 118.700 -1.189 0.000 2.415 212 N HA 0.136 4.876 4.740 -0.000 0.000 0.250 212 N C 0.251 175.566 175.510 -0.326 0.000 1.127 212 N CA 0.175 52.703 53.050 -0.869 0.000 0.945 212 N CB 0.697 38.770 38.487 -0.691 0.000 1.196 212 N HN 0.777 nan 8.380 nan 0.000 0.499 213 E N 1.515 121.594 120.200 -0.201 0.000 2.511 213 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 213 E C 1.392 177.858 176.600 -0.223 0.000 1.066 213 E CA 0.091 56.466 56.400 -0.042 0.000 0.871 213 E CB 0.188 29.918 29.700 0.051 0.000 0.863 213 E HN 0.708 nan 8.360 nan 0.000 0.520 214 G N 0.455 109.048 108.800 -0.345 0.000 2.498 214 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 214 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 214 G C 0.751 175.406 174.900 -0.408 0.000 1.119 214 G CA 0.337 45.208 45.100 -0.382 0.000 0.766 214 G HN 0.243 nan 8.290 nan 0.000 0.552 215 Y N 0.739 120.863 120.300 -0.292 0.000 2.495 215 Y HA 0.477 5.027 4.550 0.000 0.000 0.293 215 Y C 2.411 177.677 175.900 -1.057 0.000 1.186 215 Y CA -0.943 56.924 58.100 -0.389 0.000 1.266 215 Y CB -0.535 37.881 38.460 -0.075 0.000 1.101 215 Y HN 0.215 nan 8.280 nan 0.000 0.517 216 A N 1.282 123.521 122.820 -0.969 0.000 1.917 216 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 216 A C 2.327 179.531 177.584 -0.633 0.000 1.182 216 A CA 2.169 53.582 52.037 -1.040 0.000 0.633 216 A CB -0.471 18.285 19.000 -0.406 0.000 0.819 216 A HN 0.568 nan 8.150 nan 0.000 0.448 217 K N -2.250 117.825 120.400 -0.541 0.000 2.432 217 K HA -0.052 4.268 4.320 -0.000 0.000 0.196 217 K C 0.753 177.173 176.600 -0.300 0.000 1.038 217 K CA 1.068 57.109 56.287 -0.411 0.000 0.986 217 K CB -0.234 31.987 32.500 -0.464 0.000 0.782 217 K HN 0.482 nan 8.250 nan 0.000 0.485 218 Y N 0.108 120.334 120.300 -0.124 0.000 2.449 218 Y HA 0.283 4.833 4.550 -0.000 0.000 0.254 218 Y C 0.220 176.189 175.900 0.115 0.000 1.140 218 Y CA -1.586 56.503 58.100 -0.018 0.000 1.272 218 Y CB -0.023 38.421 38.460 -0.026 0.000 1.114 218 Y HN -0.152 nan 8.280 nan 0.000 0.525 219 F N 2.188 122.230 119.950 0.153 0.000 2.496 219 F HA 0.135 4.662 4.527 -0.000 0.000 0.344 219 F C 0.929 176.780 175.800 0.085 0.000 1.155 219 F CA -1.500 56.567 58.000 0.112 0.000 1.302 219 F CB 0.047 39.097 39.000 0.084 0.000 1.159 219 F HN 0.116 nan 8.300 nan 0.000 0.595 220 D N 0.673 121.234 120.400 0.268 0.000 2.371 220 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 220 D C 0.790 177.157 176.300 0.112 0.000 1.218 220 D CA -0.138 53.947 54.000 0.142 0.000 0.945 220 D CB 0.387 41.240 40.800 0.088 0.000 1.137 220 D HN 0.483 nan 8.370 nan 0.000 0.464 221 A N 0.834 123.690 122.820 0.059 0.000 1.972 221 A HA 0.063 4.382 4.320 -0.000 0.000 0.219 221 A C 2.160 179.739 177.584 -0.008 0.000 1.169 221 A CA 2.025 54.081 52.037 0.033 0.000 0.635 221 A CB -1.173 17.833 19.000 0.010 0.000 0.810 221 A HN 0.716 nan 8.150 nan 0.000 0.446 222 A N -0.741 122.045 122.820 -0.056 0.000 1.877 222 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 222 A C 2.314 179.810 177.584 -0.147 0.000 1.186 222 A CA 2.327 54.264 52.037 -0.168 0.000 0.620 222 A CB -1.251 17.567 19.000 -0.305 0.000 0.822 222 A HN 0.429 nan 8.150 nan 0.000 0.443 223 T N -0.325 114.190 114.554 -0.065 0.000 2.777 223 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 223 T C 2.012 176.701 174.700 -0.018 0.000 1.040 223 T CA 1.843 63.919 62.100 -0.040 0.000 1.141 223 T CB -0.596 68.060 68.868 -0.354 0.000 0.868 223 T HN 0.539 nan 8.240 nan 0.000 0.444 224 T N 1.643 116.237 114.554 0.067 0.000 2.684 224 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 224 T C 1.947 176.681 174.700 0.057 0.000 1.036 224 T CA 1.628 63.812 62.100 0.142 0.000 1.148 224 T CB -0.249 68.706 68.868 0.145 0.000 0.863 224 T HN 0.580 nan 8.240 nan 0.000 0.436 225 E N -0.440 119.773 120.200 0.021 0.000 2.072 225 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 225 E C 2.043 178.627 176.600 -0.025 0.000 0.982 225 E CA 0.729 57.121 56.400 -0.014 0.000 0.803 225 E CB -0.261 29.420 29.700 -0.032 0.000 0.755 225 E HN 0.588 nan 8.360 nan 0.000 0.453 226 Y N 0.913 121.146 120.300 -0.112 0.000 2.128 226 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 226 Y C 2.112 177.910 175.900 -0.171 0.000 1.154 226 Y CA 1.829 59.861 58.100 -0.113 0.000 1.149 226 Y CB -0.436 38.023 38.460 -0.002 0.000 0.976 226 Y HN -0.069 nan 8.280 nan 0.000 0.505 227 V N 0.369 120.210 119.914 -0.123 0.000 2.332 227 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 227 V C 2.342 178.270 176.094 -0.277 0.000 1.055 227 V CA 2.289 64.424 62.300 -0.274 0.000 1.038 227 V CB -0.862 30.945 31.823 -0.027 0.000 0.651 227 V HN 0.459 nan 8.190 nan 0.000 0.450 228 Q N 0.169 119.899 119.800 -0.117 0.000 2.124 228 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 228 Q C 2.188 178.153 176.000 -0.058 0.000 0.977 228 Q CA 1.781 57.573 55.803 -0.018 0.000 0.850 228 Q CB -0.178 28.551 28.738 -0.014 0.000 0.901 228 Q HN 0.555 nan 8.270 nan 0.000 0.429 229 K N -0.452 119.820 120.400 -0.214 0.000 2.148 229 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 229 K C 1.873 178.246 176.600 -0.378 0.000 1.050 229 K CA 0.901 57.037 56.287 -0.251 0.000 0.942 229 K CB 0.163 32.482 32.500 -0.301 0.000 0.724 229 K HN 0.042 nan 8.250 nan 0.000 0.446 230 K N 0.991 121.019 120.400 -0.621 0.000 2.211 230 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 230 K C 1.662 178.037 176.600 -0.375 0.000 1.050 230 K CA 1.275 57.132 56.287 -0.717 0.000 0.945 230 K CB 0.075 31.894 32.500 -1.135 0.000 0.732 230 K HN 0.134 nan 8.250 nan 0.000 0.451 231 K N -0.986 119.247 120.400 -0.279 0.000 2.284 231 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 231 K C 0.068 176.438 176.600 -0.383 0.000 1.048 231 K CA 0.381 56.520 56.287 -0.247 0.000 0.987 231 K CB 0.328 32.724 32.500 -0.173 0.000 0.800 231 K HN -0.066 nan 8.250 nan 0.000 0.486 232 F N 1.694 121.575 119.950 -0.116 0.000 2.550 232 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 232 F C -2.474 173.272 175.800 -0.091 0.000 1.219 232 F CA -2.629 55.323 58.000 -0.079 0.000 1.203 232 F CB 0.943 39.901 39.000 -0.071 0.000 1.436 232 F HN -0.228 nan 8.300 nan 0.000 0.541 233 P HA 0.051 nan 4.420 nan 0.000 0.269 233 P C 0.774 178.087 177.300 0.023 0.000 1.209 233 P CA 0.065 63.161 63.100 -0.006 0.000 0.776 233 P CB 1.177 32.876 31.700 -0.001 0.000 0.876 234 E N 1.985 122.188 120.200 0.005 0.000 2.106 234 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 234 E C 0.843 177.452 176.600 0.015 0.000 0.984 234 E CA 1.568 57.974 56.400 0.010 0.000 0.806 234 E CB -0.341 29.358 29.700 -0.003 0.000 0.750 234 E HN 0.475 nan 8.360 nan 0.000 0.458 235 D N -1.900 118.509 120.400 0.015 0.000 2.342 235 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 235 D C 1.119 177.430 176.300 0.018 0.000 1.101 235 D CA 0.571 54.581 54.000 0.016 0.000 0.837 235 D CB 0.082 40.893 40.800 0.018 0.000 0.938 235 D HN 0.280 nan 8.370 nan 0.000 0.508 236 G N 0.581 109.393 108.800 0.020 0.000 2.176 236 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 236 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 236 G C 0.500 175.411 174.900 0.017 0.000 0.979 236 G CA 0.430 45.541 45.100 0.018 0.000 0.641 236 G HN 0.774 nan 8.290 nan 0.000 0.530 237 S N 0.272 115.986 115.700 0.025 0.000 2.589 237 S HA 0.687 5.157 4.470 -0.000 0.000 0.265 237 S C 0.832 175.450 174.600 0.031 0.000 1.342 237 S CA 0.417 58.636 58.200 0.031 0.000 1.005 237 S CB 1.647 64.878 63.200 0.052 0.000 0.909 237 S HN 1.934 nan 8.310 nan 0.000 0.555 238 A N 2.460 125.297 122.820 0.030 0.000 2.462 238 A HA 0.510 4.830 4.320 -0.000 0.000 0.243 238 A C -1.770 175.853 177.584 0.065 0.000 1.076 238 A CA -1.355 50.696 52.037 0.024 0.000 0.773 238 A CB -0.894 18.111 19.000 0.009 0.000 1.010 238 A HN 0.780 nan 8.150 nan 0.000 0.493 239 P HA -0.011 nan 4.420 nan 0.000 0.268 239 P C -0.635 176.797 177.300 0.219 0.000 1.208 239 P CA 0.417 63.564 63.100 0.078 0.000 0.777 239 P CB 0.203 31.888 31.700 -0.025 0.000 0.875 240 Y N -0.122 120.197 120.300 0.032 0.000 2.480 240 Y HA 0.177 4.727 4.550 -0.000 0.000 0.338 240 Y C 1.953 177.960 175.900 0.178 0.000 1.220 240 Y CA -0.667 57.511 58.100 0.130 0.000 1.430 240 Y CB 0.352 38.953 38.460 0.234 0.000 1.311 240 Y HN 0.418 nan 8.280 nan 0.000 0.575 241 G N 0.989 109.920 108.800 0.218 0.000 2.467 241 G HA2 0.451 4.411 3.960 -0.000 0.000 0.257 241 G HA3 0.451 4.411 3.960 -0.000 0.000 0.257 241 G C -0.945 173.974 174.900 0.033 0.000 1.227 241 G CA -0.459 44.703 45.100 0.103 0.000 0.835 241 G HN 0.771 nan 8.290 nan 0.000 0.556 242 A N 2.505 125.247 122.820 -0.129 0.000 2.317 242 A HA 0.872 5.192 4.320 -0.000 0.000 0.327 242 A C 0.039 177.520 177.584 -0.172 0.000 1.178 242 A CA -0.734 51.041 52.037 -0.438 0.000 0.817 242 A CB 1.086 19.770 19.000 -0.527 0.000 1.189 242 A HN 0.559 nan 8.150 nan 0.000 0.489 243 R N 0.713 121.139 120.500 -0.122 0.000 2.604 243 R HA 0.418 4.758 4.340 -0.000 0.000 0.281 243 R C -2.279 174.120 176.300 0.165 0.000 1.020 243 R CA -0.456 55.662 56.100 0.029 0.000 0.899 243 R CB 1.553 31.891 30.300 0.064 0.000 1.205 243 R HN 0.781 nan 8.270 nan 0.000 0.450 244 Y N 2.047 122.350 120.300 0.004 0.000 2.325 244 Y HA 0.137 4.687 4.550 -0.000 0.000 0.336 244 Y C 0.564 176.499 175.900 0.058 0.000 1.130 244 Y CA -0.406 57.729 58.100 0.059 0.000 1.264 244 Y CB 0.906 39.391 38.460 0.041 0.000 1.128 244 Y HN 0.345 nan 8.280 nan 0.000 0.469 245 V N 3.427 123.260 119.914 -0.135 0.000 2.343 245 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 245 V C 1.823 177.773 176.094 -0.240 0.000 1.051 245 V CA 2.434 64.649 62.300 -0.141 0.000 1.036 245 V CB -0.936 30.818 31.823 -0.116 0.000 0.654 245 V HN 1.245 nan 8.190 nan 0.000 0.451 246 G N -0.194 108.259 108.800 -0.579 0.000 2.157 246 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 246 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 246 G C 0.358 175.156 174.900 -0.170 0.000 0.982 246 G CA 0.347 45.192 45.100 -0.426 0.000 0.650 246 G HN 0.728 nan 8.290 nan 0.000 0.527 247 S N -0.168 115.424 115.700 -0.180 0.000 2.640 247 S HA 0.609 5.079 4.470 -0.000 0.000 0.320 247 S C 1.329 175.831 174.600 -0.163 0.000 1.097 247 S CA 0.388 58.527 58.200 -0.100 0.000 1.092 247 S CB 0.896 64.056 63.200 -0.067 0.000 0.988 247 S HN 0.430 nan 8.310 nan 0.000 0.470 248 M N 5.031 124.560 119.600 -0.119 0.000 2.106 248 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 248 M C 1.138 177.212 176.300 -0.377 0.000 1.068 248 M CA 2.176 57.344 55.300 -0.220 0.000 1.100 248 M CB -0.244 32.317 32.600 -0.066 0.000 1.351 248 M HN 0.640 nan 8.290 nan 0.000 0.404 249 V N 0.632 120.371 119.914 -0.292 0.000 2.427 249 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 249 V C 2.672 178.525 176.094 -0.402 0.000 1.051 249 V CA 1.763 63.804 62.300 -0.430 0.000 1.048 249 V CB -1.482 30.128 31.823 -0.355 0.000 0.666 249 V HN 0.646 nan 8.190 nan 0.000 0.456 250 A N -0.106 122.557 122.820 -0.260 0.000 1.877 250 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 250 A C 2.060 179.522 177.584 -0.203 0.000 1.186 250 A CA 2.017 53.946 52.037 -0.179 0.000 0.620 250 A CB -0.581 18.347 19.000 -0.119 0.000 0.822 250 A HN 0.535 nan 8.150 nan 0.000 0.443 251 D N -0.358 119.861 120.400 -0.302 0.000 2.117 251 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 251 D C 2.126 178.179 176.300 -0.412 0.000 0.982 251 D CA 1.434 55.237 54.000 -0.328 0.000 0.828 251 D CB -0.276 40.267 40.800 -0.429 0.000 0.967 251 D HN 0.219 nan 8.370 nan 0.000 0.464 252 V N 0.733 120.299 119.914 -0.580 0.000 2.358 252 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 252 V C 2.349 178.299 176.094 -0.241 0.000 1.047 252 V CA 1.662 63.703 62.300 -0.432 0.000 1.035 252 V CB -0.565 30.987 31.823 -0.452 0.000 0.658 252 V HN 0.213 nan 8.190 nan 0.000 0.452 253 H N 0.480 119.345 119.070 -0.342 0.000 2.353 253 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 253 H C 2.454 177.687 175.328 -0.159 0.000 1.090 253 H CA 2.220 58.165 56.048 -0.171 0.000 1.327 253 H CB -0.118 29.557 29.762 -0.146 0.000 1.383 253 H HN 0.222 nan 8.280 nan 0.000 0.508 254 R N -0.543 119.813 120.500 -0.241 0.000 2.091 254 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 254 R C 1.841 178.018 176.300 -0.205 0.000 1.136 254 R CA 1.936 57.862 56.100 -0.288 0.000 0.959 254 R CB -0.312 29.915 30.300 -0.121 0.000 0.856 254 R HN 0.379 nan 8.270 nan 0.000 0.437 255 T N 1.871 116.359 114.554 -0.111 0.000 2.746 255 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 255 T C 1.690 176.362 174.700 -0.047 0.000 1.039 255 T CA 1.274 63.365 62.100 -0.014 0.000 1.142 255 T CB -0.255 68.633 68.868 0.035 0.000 0.866 255 T HN 0.175 nan 8.240 nan 0.000 0.444 256 L N 2.191 123.342 121.223 -0.119 0.000 2.012 256 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 256 L C 2.548 179.324 176.870 -0.157 0.000 1.073 256 L CA 1.783 56.552 54.840 -0.118 0.000 0.748 256 L CB -0.730 41.266 42.059 -0.105 0.000 0.891 256 L HN 0.288 nan 8.230 nan 0.000 0.431 257 V N -4.060 115.666 119.914 -0.314 0.000 2.649 257 V HA -0.090 4.029 4.120 -0.000 0.000 0.248 257 V C 1.934 177.996 176.094 -0.053 0.000 1.054 257 V CA 0.963 63.094 62.300 -0.280 0.000 1.073 257 V CB -0.969 30.559 31.823 -0.492 0.000 0.699 257 V HN 0.416 nan 8.190 nan 0.000 0.463 258 Y N 1.855 122.098 120.300 -0.093 0.000 2.462 258 Y HA 0.652 5.202 4.550 -0.000 0.000 0.253 258 Y C 1.541 177.415 175.900 -0.044 0.000 1.095 258 Y CA -0.209 57.855 58.100 -0.060 0.000 1.283 258 Y CB 0.016 38.445 38.460 -0.051 0.000 1.138 258 Y HN 0.564 nan 8.280 nan 0.000 0.522 259 G N -0.485 108.383 108.800 0.114 0.000 2.756 259 G HA2 0.369 4.329 3.960 -0.000 0.000 0.678 259 G HA3 0.369 4.329 3.960 -0.000 0.000 0.678 259 G C 0.172 175.133 174.900 0.102 0.000 1.349 259 G CA -0.313 44.834 45.100 0.080 0.000 0.847 259 G HN 1.112 nan 8.290 nan 0.000 0.548 260 G N -1.029 107.844 108.800 0.122 0.000 2.384 260 G HA2 0.394 4.354 3.960 -0.000 0.000 0.200 260 G HA3 0.394 4.354 3.960 -0.000 0.000 0.200 260 G C -0.427 174.610 174.900 0.228 0.000 1.205 260 G CA 0.199 45.418 45.100 0.199 0.000 1.116 260 G HN 2.252 nan 8.290 nan 0.000 0.547 261 I N -0.420 120.322 120.570 0.287 0.000 2.722 261 I HA 0.736 4.906 4.170 -0.000 0.000 0.295 261 I C -1.590 174.700 176.117 0.288 0.000 1.161 261 I CA -1.173 60.277 61.300 0.250 0.000 1.032 261 I CB 1.832 39.973 38.000 0.235 0.000 1.244 261 I HN 0.796 nan 8.210 nan 0.000 0.421 262 F N 8.122 128.114 119.950 0.071 0.000 2.529 262 F HA 0.777 5.304 4.527 -0.000 0.000 0.320 262 F C -1.980 173.828 175.800 0.014 0.000 1.118 262 F CA -0.617 57.431 58.000 0.079 0.000 0.915 262 F CB 1.445 40.492 39.000 0.078 0.000 1.161 262 F HN 0.175 nan 8.300 nan 0.000 0.445 263 L N 7.068 127.805 121.223 -0.809 0.000 2.436 263 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 263 L C -1.547 174.919 176.870 -0.674 0.000 0.974 263 L CA -0.591 53.859 54.840 -0.649 0.000 0.826 263 L CB 1.985 43.735 42.059 -0.514 0.000 1.291 263 L HN 0.674 nan 8.230 nan 0.000 0.406 264 Y N 4.332 124.344 120.300 -0.479 0.000 2.662 264 Y HA 0.410 4.960 4.550 -0.000 0.000 0.358 264 Y C -2.367 173.461 175.900 -0.121 0.000 1.041 264 Y CA -1.912 56.071 58.100 -0.196 0.000 1.184 264 Y CB 1.341 39.766 38.460 -0.059 0.000 1.114 264 Y HN 0.411 nan 8.280 nan 0.000 0.650 265 P HA 0.178 nan 4.420 nan 0.000 0.274 265 P C -0.282 177.114 177.300 0.161 0.000 1.256 265 P CA -0.183 62.946 63.100 0.047 0.000 0.795 265 P CB 1.122 32.789 31.700 -0.055 0.000 1.038 266 A N 1.837 124.726 122.820 0.116 0.000 2.466 266 A HA 0.318 4.638 4.320 -0.000 0.000 0.238 266 A C 0.537 178.206 177.584 0.142 0.000 1.074 266 A CA 0.358 52.462 52.037 0.112 0.000 0.774 266 A CB -0.921 18.121 19.000 0.070 0.000 1.015 266 A HN 0.845 nan 8.150 nan 0.000 0.498 267 N N -0.534 118.241 118.700 0.125 0.000 2.853 267 N HA 0.239 4.979 4.740 -0.000 0.000 0.258 267 N C 0.085 175.628 175.510 0.054 0.000 1.444 267 N CA -0.523 52.622 53.050 0.159 0.000 0.837 267 N CB 0.519 39.155 38.487 0.248 0.000 1.489 267 N HN 0.481 nan 8.380 nan 0.000 0.529 268 Q N -0.548 119.293 119.800 0.067 0.000 2.133 268 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 268 Q C 0.833 176.721 176.000 -0.186 0.000 0.991 268 Q CA 1.959 57.746 55.803 -0.027 0.000 0.867 268 Q CB -0.107 28.673 28.738 0.071 0.000 0.911 268 Q HN 0.501 nan 8.270 nan 0.000 0.417 269 K N -0.352 119.814 120.400 -0.391 0.000 2.167 269 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 269 K C 0.089 176.557 176.600 -0.219 0.000 1.052 269 K CA 0.576 56.617 56.287 -0.410 0.000 0.956 269 K CB 0.609 32.703 32.500 -0.677 0.000 0.735 269 K HN -0.087 nan 8.250 nan 0.000 0.451 270 S N 1.716 117.323 115.700 -0.156 0.000 2.269 270 S HA 0.214 4.684 4.470 -0.000 0.000 0.194 270 S C -2.268 172.317 174.600 -0.025 0.000 1.547 270 S CA -1.122 57.033 58.200 -0.075 0.000 1.186 270 S CB 1.351 64.529 63.200 -0.038 0.000 1.069 270 S HN 0.098 nan 8.310 nan 0.000 0.473 271 P HA 0.007 nan 4.420 nan 0.000 0.229 271 P C 0.304 177.606 177.300 0.003 0.000 1.160 271 P CA 0.732 63.829 63.100 -0.005 0.000 0.777 271 P CB 0.153 31.845 31.700 -0.013 0.000 0.814 272 K N -0.196 120.199 120.400 -0.008 0.000 2.455 272 K HA 0.400 4.720 4.320 -0.000 0.000 0.206 272 K C 0.750 177.342 176.600 -0.013 0.000 1.027 272 K CA 0.083 56.365 56.287 -0.008 0.000 1.113 272 K CB 0.467 32.956 32.500 -0.018 0.000 0.850 272 K HN 0.099 nan 8.250 nan 0.000 0.503 273 G N 1.891 110.693 108.800 0.002 0.000 2.796 273 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.571 273 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.571 273 G C 0.014 174.842 174.900 -0.120 0.000 1.370 273 G CA 0.035 45.130 45.100 -0.009 0.000 0.856 273 G HN 0.260 nan 8.290 nan 0.000 0.538 274 K N -1.015 119.181 120.400 -0.339 0.000 2.329 274 K HA 0.333 4.653 4.320 -0.000 0.000 0.198 274 K C 1.285 177.689 176.600 -0.326 0.000 1.085 274 K CA -0.116 55.922 56.287 -0.415 0.000 0.961 274 K CB -0.023 32.034 32.500 -0.739 0.000 0.971 274 K HN 0.513 nan 8.250 nan 0.000 0.502 275 L N 3.216 124.224 121.223 -0.357 0.000 2.452 275 L HA 0.194 4.534 4.340 -0.000 0.000 0.267 275 L C 0.212 176.998 176.870 -0.140 0.000 1.188 275 L CA -0.727 54.002 54.840 -0.185 0.000 0.821 275 L CB 0.504 42.507 42.059 -0.094 0.000 1.102 275 L HN 0.129 nan 8.230 nan 0.000 0.470 276 R N 2.077 122.484 120.500 -0.155 0.000 2.265 276 R HA 0.119 4.459 4.340 -0.000 0.000 0.314 276 R C 0.766 176.866 176.300 -0.332 0.000 1.053 276 R CA -0.631 55.292 56.100 -0.294 0.000 0.931 276 R CB 1.032 31.017 30.300 -0.525 0.000 1.024 276 R HN 0.505 nan 8.270 nan 0.000 0.457 277 L N 3.625 124.694 121.223 -0.256 0.000 2.013 277 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 277 L C 1.579 178.326 176.870 -0.205 0.000 1.073 277 L CA 1.932 56.666 54.840 -0.176 0.000 0.753 277 L CB -0.442 41.545 42.059 -0.120 0.000 0.890 277 L HN 0.568 nan 8.230 nan 0.000 0.432 278 L N -1.441 119.577 121.223 -0.343 0.000 2.072 278 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 278 L C 1.780 178.629 176.870 -0.036 0.000 1.079 278 L CA 1.761 56.501 54.840 -0.166 0.000 0.752 278 L CB -0.695 41.305 42.059 -0.097 0.000 0.906 278 L HN 0.610 nan 8.230 nan 0.000 0.436 279 Y N -4.665 115.667 120.300 0.054 0.000 2.527 279 Y HA 0.458 5.008 4.550 -0.000 0.000 0.247 279 Y C 1.475 177.419 175.900 0.074 0.000 1.138 279 Y CA -0.657 57.488 58.100 0.075 0.000 1.228 279 Y CB -0.527 37.959 38.460 0.044 0.000 1.252 279 Y HN 0.070 nan 8.280 nan 0.000 0.531 280 E N -0.234 119.970 120.200 0.006 0.000 2.476 280 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 280 E C 1.332 177.948 176.600 0.027 0.000 0.966 280 E CA 0.820 57.249 56.400 0.049 0.000 1.114 280 E CB -0.176 29.538 29.700 0.023 0.000 1.151 280 E HN 0.330 nan 8.360 nan 0.000 0.487 281 C N 1.578 120.870 119.300 -0.014 0.000 2.518 281 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 281 C C 2.438 177.456 174.990 0.047 0.000 1.279 281 C CA 0.326 59.358 59.018 0.023 0.000 1.703 281 C CB -0.977 26.765 27.740 0.003 0.000 2.072 281 C HN 0.429 nan 8.230 nan 0.000 0.487 282 N N 1.328 120.052 118.700 0.040 0.000 2.069 282 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 282 N C -0.699 174.868 175.510 0.096 0.000 1.031 282 N CA 1.780 54.880 53.050 0.083 0.000 0.852 282 N CB -1.676 36.877 38.487 0.109 0.000 1.018 282 N HN 0.362 nan 8.380 nan 0.000 0.423 283 P HA -0.106 nan 4.420 nan 0.000 0.215 283 P C 1.862 179.225 177.300 0.105 0.000 1.153 283 P CA 1.205 64.329 63.100 0.041 0.000 0.853 283 P CB -0.203 31.495 31.700 -0.004 0.000 0.788 284 V N -2.423 117.553 119.914 0.102 0.000 2.548 284 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 284 V C 2.259 178.421 176.094 0.113 0.000 1.055 284 V CA 1.743 64.114 62.300 0.117 0.000 1.065 284 V CB -2.047 29.806 31.823 0.051 0.000 0.681 284 V HN 0.029 nan 8.190 nan 0.000 0.462 285 A N -0.430 122.456 122.820 0.111 0.000 1.933 285 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 285 A C 2.169 179.818 177.584 0.108 0.000 1.175 285 A CA 1.953 54.050 52.037 0.100 0.000 0.628 285 A CB -0.942 18.116 19.000 0.097 0.000 0.814 285 A HN 0.760 nan 8.150 nan 0.000 0.444 286 Y N 0.433 120.738 120.300 0.009 0.000 2.163 286 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 286 Y C 2.101 177.993 175.900 -0.014 0.000 1.136 286 Y CA 1.644 59.738 58.100 -0.011 0.000 1.147 286 Y CB -0.079 38.356 38.460 -0.042 0.000 0.987 286 Y HN 0.224 nan 8.280 nan 0.000 0.509 287 I N 0.131 120.743 120.570 0.071 0.000 2.179 287 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 287 I C 2.341 178.434 176.117 -0.041 0.000 1.088 287 I CA 1.277 62.569 61.300 -0.012 0.000 1.357 287 I CB -1.128 36.913 38.000 0.068 0.000 1.051 287 I HN 0.318 nan 8.210 nan 0.000 0.409 288 I N 0.743 121.320 120.570 0.012 0.000 2.226 288 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 288 I C 2.494 178.592 176.117 -0.031 0.000 1.100 288 I CA 1.420 62.725 61.300 0.007 0.000 1.374 288 I CB -1.039 36.985 38.000 0.040 0.000 1.057 288 I HN 0.348 nan 8.210 nan 0.000 0.413 289 E N 0.207 120.374 120.200 -0.056 0.000 2.077 289 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 289 E C 2.126 178.649 176.600 -0.128 0.000 0.989 289 E CA 0.825 57.179 56.400 -0.077 0.000 0.800 289 E CB -0.031 29.624 29.700 -0.074 0.000 0.746 289 E HN 0.487 nan 8.360 nan 0.000 0.452 290 Q N -0.255 119.410 119.800 -0.224 0.000 2.181 290 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 290 Q C 1.781 177.705 176.000 -0.127 0.000 0.980 290 Q CA 1.154 56.817 55.803 -0.233 0.000 0.862 290 Q CB -0.090 28.431 28.738 -0.362 0.000 0.905 290 Q HN 0.181 nan 8.270 nan 0.000 0.429 291 A N -0.586 122.178 122.820 -0.093 0.000 2.251 291 A HA 0.368 4.688 4.320 -0.000 0.000 0.209 291 A C 1.327 178.888 177.584 -0.037 0.000 1.187 291 A CA 0.843 52.846 52.037 -0.056 0.000 0.823 291 A CB -0.032 18.943 19.000 -0.042 0.000 0.846 291 A HN 0.397 nan 8.150 nan 0.000 0.486 292 G N -2.084 106.692 108.800 -0.040 0.000 2.141 292 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.231 292 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.231 292 G C 0.652 175.548 174.900 -0.007 0.000 0.984 292 G CA 0.244 45.331 45.100 -0.022 0.000 0.660 292 G HN 1.285 nan 8.290 nan 0.000 0.525 293 G N -1.091 107.705 108.800 -0.006 0.000 2.583 293 G HA2 0.781 4.741 3.960 -0.000 0.000 0.280 293 G HA3 0.781 4.741 3.960 -0.000 0.000 0.280 293 G C -0.309 174.599 174.900 0.014 0.000 1.376 293 G CA -0.978 44.129 45.100 0.012 0.000 1.043 293 G HN 0.672 nan 8.290 nan 0.000 0.538 294 L N -0.662 120.577 121.223 0.027 0.000 2.370 294 L HA 0.722 5.062 4.340 -0.000 0.000 0.266 294 L C -0.299 176.592 176.870 0.034 0.000 1.002 294 L CA -1.056 53.800 54.840 0.028 0.000 0.818 294 L CB 2.503 44.580 42.059 0.031 0.000 1.325 294 L HN 0.647 nan 8.230 nan 0.000 0.418 295 A N 1.084 123.925 122.820 0.035 0.000 2.446 295 A HA 0.678 4.998 4.320 -0.000 0.000 0.282 295 A C -0.775 176.831 177.584 0.036 0.000 1.102 295 A CA -0.383 51.679 52.037 0.042 0.000 0.737 295 A CB 1.778 20.812 19.000 0.058 0.000 1.212 295 A HN 0.545 nan 8.150 nan 0.000 0.434 296 T N 0.274 114.843 114.554 0.025 0.000 2.906 296 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 296 T C 1.243 175.955 174.700 0.020 0.000 1.061 296 T CA 0.463 62.579 62.100 0.027 0.000 1.000 296 T CB 1.441 70.330 68.868 0.035 0.000 1.103 296 T HN 1.147 nan 8.240 nan 0.000 0.486 297 T N 0.054 114.625 114.554 0.028 0.000 3.113 297 T HA 0.374 4.724 4.350 -0.000 0.000 0.256 297 T C 1.587 176.316 174.700 0.048 0.000 1.131 297 T CA 1.122 63.239 62.100 0.028 0.000 1.074 297 T CB -0.164 68.719 68.868 0.024 0.000 0.944 297 T HN 1.415 nan 8.240 nan 0.000 0.516 298 G N 0.979 109.820 108.800 0.068 0.000 2.339 298 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.209 298 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.209 298 G C 1.081 176.015 174.900 0.056 0.000 1.015 298 G CA 0.693 45.857 45.100 0.105 0.000 0.635 298 G HN 1.082 nan 8.290 nan 0.000 0.499 299 T N -1.883 112.694 114.554 0.038 0.000 2.975 299 T HA 0.525 4.875 4.350 -0.000 0.000 0.261 299 T C 0.483 175.196 174.700 0.022 0.000 0.984 299 T CA 1.179 63.293 62.100 0.024 0.000 0.911 299 T CB 0.478 69.356 68.868 0.017 0.000 1.127 299 T HN 1.437 nan 8.240 nan 0.000 0.514 300 Q N -0.090 119.725 119.800 0.026 0.000 2.575 300 Q HA 0.565 4.905 4.340 -0.000 0.000 0.290 300 Q C -3.518 172.499 176.000 0.029 0.000 0.963 300 Q CA -2.362 53.456 55.803 0.024 0.000 0.783 300 Q CB 0.971 29.722 28.738 0.021 0.000 1.467 300 Q HN -0.100 nan 8.270 nan 0.000 0.402 301 P HA 0.017 nan 4.420 nan 0.000 0.271 301 P C 0.699 178.023 177.300 0.038 0.000 1.216 301 P CA -0.236 62.885 63.100 0.035 0.000 0.771 301 P CB 0.905 32.627 31.700 0.037 0.000 0.864 302 V N 3.914 123.853 119.914 0.042 0.000 2.324 302 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 302 V C 2.175 178.301 176.094 0.054 0.000 1.060 302 V CA 1.906 64.231 62.300 0.043 0.000 1.042 302 V CB -1.100 30.753 31.823 0.049 0.000 0.650 302 V HN 0.573 nan 8.190 nan 0.000 0.450 303 L N -0.242 121.024 121.223 0.071 0.000 2.450 303 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 303 L C 1.759 178.675 176.870 0.078 0.000 1.149 303 L CA 1.069 55.965 54.840 0.093 0.000 0.816 303 L CB -0.506 41.623 42.059 0.117 0.000 0.932 303 L HN 0.406 nan 8.230 nan 0.000 0.449 304 D N -0.760 119.673 120.400 0.055 0.000 2.349 304 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 304 D C 0.612 176.930 176.300 0.030 0.000 1.063 304 D CA 0.225 54.251 54.000 0.044 0.000 0.847 304 D CB 0.638 41.460 40.800 0.036 0.000 0.933 304 D HN 0.039 nan 8.370 nan 0.000 0.513 305 V N 1.831 121.761 119.914 0.026 0.000 2.529 305 V HA -0.049 4.071 4.120 -0.000 0.000 0.292 305 V C 0.615 176.711 176.094 0.003 0.000 1.028 305 V CA -0.161 62.146 62.300 0.011 0.000 1.074 305 V CB 0.858 32.684 31.823 0.005 0.000 0.958 305 V HN -0.093 nan 8.190 nan 0.000 0.481 306 K N 8.165 128.562 120.400 -0.005 0.000 2.267 306 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 306 K C -2.606 173.976 176.600 -0.031 0.000 1.078 306 K CA -2.027 54.250 56.287 -0.016 0.000 0.903 306 K CB 0.830 33.322 32.500 -0.013 0.000 1.111 306 K HN 0.347 nan 8.250 nan 0.000 0.475 307 P HA 0.099 nan 4.420 nan 0.000 0.268 307 P C -0.372 176.893 177.300 -0.057 0.000 1.204 307 P CA -0.017 63.046 63.100 -0.062 0.000 0.768 307 P CB 1.042 32.687 31.700 -0.092 0.000 0.842 308 E N 1.151 121.321 120.200 -0.050 0.000 2.340 308 E HA 0.272 4.622 4.350 -0.000 0.000 0.198 308 E C 0.113 176.686 176.600 -0.046 0.000 0.961 308 E CA 0.037 56.412 56.400 -0.042 0.000 0.905 308 E CB 0.513 30.195 29.700 -0.030 0.000 0.884 308 E HN 0.524 nan 8.360 nan 0.000 0.491 309 A N 0.423 123.211 122.820 -0.054 0.000 2.539 309 A HA 0.354 4.674 4.320 -0.000 0.000 0.296 309 A C 0.497 178.022 177.584 -0.099 0.000 1.073 309 A CA -0.662 51.340 52.037 -0.058 0.000 0.700 309 A CB 0.574 19.560 19.000 -0.024 0.000 1.296 309 A HN 0.229 nan 8.150 nan 0.000 0.405 310 I N -1.634 118.842 120.570 -0.157 0.000 2.493 310 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 310 I C 0.778 176.690 176.117 -0.342 0.000 1.160 310 I CA 1.268 62.406 61.300 -0.271 0.000 1.445 310 I CB -0.263 37.527 38.000 -0.350 0.000 1.086 310 I HN 0.606 nan 8.210 nan 0.000 0.433 311 H N 1.710 120.804 119.070 0.040 0.000 2.487 311 H HA 0.291 4.847 4.556 -0.000 0.000 0.290 311 H C 0.185 175.492 175.328 -0.036 0.000 1.081 311 H CA -0.357 55.718 56.048 0.046 0.000 1.116 311 H CB -0.258 29.558 29.762 0.090 0.000 1.560 311 H HN 0.543 nan 8.280 nan 0.000 0.548 312 Q N 1.877 121.672 119.800 -0.009 0.000 2.304 312 Q HA 0.001 4.341 4.340 -0.000 0.000 0.301 312 Q C -0.242 175.716 176.000 -0.069 0.000 1.063 312 Q CA 0.235 56.016 55.803 -0.037 0.000 0.947 312 Q CB 0.684 29.387 28.738 -0.058 0.000 1.201 312 Q HN 0.361 nan 8.270 nan 0.000 0.389 313 R N 1.886 122.354 120.500 -0.055 0.000 2.486 313 R HA 0.636 4.976 4.340 -0.000 0.000 0.286 313 R C -1.058 175.204 176.300 -0.063 0.000 0.999 313 R CA -0.747 55.309 56.100 -0.074 0.000 0.993 313 R CB 1.873 32.131 30.300 -0.070 0.000 1.084 313 R HN 0.449 nan 8.270 nan 0.000 0.487 314 V N 2.927 122.802 119.914 -0.066 0.000 2.925 314 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 314 V C -2.482 173.597 176.094 -0.025 0.000 1.104 314 V CA -2.730 59.549 62.300 -0.036 0.000 0.954 314 V CB 2.659 34.465 31.823 -0.029 0.000 1.022 314 V HN 0.586 nan 8.190 nan 0.000 0.427 315 P HA 0.286 nan 4.420 nan 0.000 0.267 315 P C -1.374 175.939 177.300 0.021 0.000 1.200 315 P CA 0.006 63.123 63.100 0.028 0.000 0.772 315 P CB 0.500 32.222 31.700 0.037 0.000 0.855 316 L N 4.241 125.480 121.223 0.026 0.000 2.439 316 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 316 L C -1.486 175.347 176.870 -0.061 0.000 0.972 316 L CA -0.377 54.478 54.840 0.026 0.000 0.836 316 L CB 1.275 43.399 42.059 0.109 0.000 1.255 316 L HN 0.151 nan 8.230 nan 0.000 0.404 317 I N 6.564 127.080 120.570 -0.091 0.000 2.478 317 I HA 0.673 4.843 4.170 -0.000 0.000 0.287 317 I C -1.115 174.963 176.117 -0.066 0.000 1.042 317 I CA -0.373 60.799 61.300 -0.212 0.000 1.067 317 I CB 1.897 39.621 38.000 -0.461 0.000 1.233 317 I HN 0.535 nan 8.210 nan 0.000 0.431 318 L N 4.066 125.295 121.223 0.010 0.000 2.568 318 L HA 1.158 5.498 4.340 -0.000 0.000 0.257 318 L C -0.106 176.824 176.870 0.100 0.000 1.024 318 L CA -0.261 54.624 54.840 0.076 0.000 0.854 318 L CB 1.617 43.754 42.059 0.130 0.000 1.460 318 L HN 0.832 nan 8.230 nan 0.000 0.409 319 G N -0.358 108.492 108.800 0.083 0.000 2.247 319 G HA2 0.164 4.124 3.960 -0.000 0.000 0.229 319 G HA3 0.164 4.124 3.960 -0.000 0.000 0.229 319 G C -1.069 173.876 174.900 0.075 0.000 1.345 319 G CA -0.350 44.805 45.100 0.090 0.000 1.100 319 G HN 0.873 nan 8.290 nan 0.000 0.473 320 S N 3.041 118.795 115.700 0.091 0.000 2.549 320 S HA 0.358 4.828 4.470 -0.000 0.000 0.286 320 S C -0.824 173.825 174.600 0.082 0.000 1.314 320 S CA 0.143 58.393 58.200 0.082 0.000 1.062 320 S CB 1.644 64.903 63.200 0.100 0.000 0.865 320 S HN 0.525 nan 8.310 nan 0.000 0.498 321 P HA -0.110 nan 4.420 nan 0.000 0.219 321 P C 1.158 178.501 177.300 0.072 0.000 1.150 321 P CA 0.856 63.990 63.100 0.058 0.000 0.814 321 P CB 0.240 31.964 31.700 0.041 0.000 0.787 322 E N 0.011 120.261 120.200 0.084 0.000 2.106 322 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 322 E C 1.581 178.261 176.600 0.134 0.000 0.984 322 E CA 1.035 57.494 56.400 0.097 0.000 0.806 322 E CB -0.215 29.542 29.700 0.096 0.000 0.750 322 E HN 0.113 nan 8.360 nan 0.000 0.458 323 D N -0.117 120.384 120.400 0.168 0.000 2.123 323 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 323 D C 2.081 178.472 176.300 0.151 0.000 0.976 323 D CA 0.932 55.072 54.000 0.233 0.000 0.831 323 D CB -0.019 40.959 40.800 0.298 0.000 0.974 323 D HN 0.124 nan 8.370 nan 0.000 0.469 324 V N 1.258 121.226 119.914 0.090 0.000 2.332 324 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 324 V C 2.649 178.786 176.094 0.071 0.000 1.055 324 V CA 1.639 63.965 62.300 0.043 0.000 1.038 324 V CB -0.609 31.233 31.823 0.031 0.000 0.651 324 V HN 0.199 nan 8.190 nan 0.000 0.450 325 Q N -0.045 119.800 119.800 0.074 0.000 2.096 325 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 325 Q C 2.267 178.310 176.000 0.071 0.000 0.982 325 Q CA 2.217 58.059 55.803 0.064 0.000 0.850 325 Q CB -0.102 28.671 28.738 0.059 0.000 0.901 325 Q HN 0.733 nan 8.270 nan 0.000 0.422 326 E N -0.754 119.516 120.200 0.116 0.000 2.106 326 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 326 E C 1.737 178.427 176.600 0.151 0.000 0.984 326 E CA 1.052 57.547 56.400 0.157 0.000 0.806 326 E CB -0.209 29.640 29.700 0.249 0.000 0.750 326 E HN 0.431 nan 8.360 nan 0.000 0.458 327 Y N 1.521 121.742 120.300 -0.132 0.000 2.145 327 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 327 Y C 1.988 177.794 175.900 -0.157 0.000 1.145 327 Y CA 1.438 59.309 58.100 -0.382 0.000 1.148 327 Y CB -0.204 37.857 38.460 -0.666 0.000 0.981 327 Y HN -0.057 nan 8.280 nan 0.000 0.507 328 L N -0.924 120.273 121.223 -0.042 0.000 2.127 328 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 328 L C 2.277 179.082 176.870 -0.110 0.000 1.089 328 L CA 1.767 56.564 54.840 -0.073 0.000 0.757 328 L CB -0.883 41.184 42.059 0.014 0.000 0.899 328 L HN 0.232 nan 8.230 nan 0.000 0.434 329 T N -1.265 113.245 114.554 -0.072 0.000 2.746 329 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 329 T C 2.010 176.647 174.700 -0.104 0.000 1.039 329 T CA 1.497 63.561 62.100 -0.060 0.000 1.142 329 T CB -0.361 68.496 68.868 -0.017 0.000 0.866 329 T HN 0.416 nan 8.240 nan 0.000 0.444 330 C N 0.981 120.184 119.300 -0.163 0.000 2.422 330 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 330 C C 2.831 177.667 174.990 -0.257 0.000 1.305 330 C CA 0.033 58.929 59.018 -0.203 0.000 1.757 330 C CB -1.176 26.426 27.740 -0.231 0.000 1.962 330 C HN 0.357 nan 8.230 nan 0.000 0.499 331 V N 0.267 119.974 119.914 -0.344 0.000 2.343 331 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 331 V C 2.500 178.515 176.094 -0.131 0.000 1.051 331 V CA 1.968 64.117 62.300 -0.252 0.000 1.036 331 V CB -0.684 31.001 31.823 -0.230 0.000 0.654 331 V HN 0.483 nan 8.190 nan 0.000 0.451 332 Q N -0.064 119.672 119.800 -0.106 0.000 2.079 332 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 332 Q C 2.221 178.187 176.000 -0.057 0.000 0.974 332 Q CA 1.431 57.195 55.803 -0.064 0.000 0.840 332 Q CB -0.285 28.424 28.738 -0.048 0.000 0.898 332 Q HN 0.514 nan 8.270 nan 0.000 0.430 333 K N 0.094 120.454 120.400 -0.066 0.000 2.442 333 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 333 K C 0.502 177.071 176.600 -0.051 0.000 1.044 333 K CA 0.779 57.034 56.287 -0.053 0.000 0.948 333 K CB 0.146 32.613 32.500 -0.056 0.000 0.762 333 K HN 0.215 nan 8.250 nan 0.000 0.472 334 N N 0.136 118.800 118.700 -0.060 0.000 2.197 334 N HA 0.028 4.768 4.740 -0.000 0.000 0.228 334 N C -0.146 175.341 175.510 -0.037 0.000 1.212 334 N CA 0.033 53.054 53.050 -0.047 0.000 0.883 334 N CB 0.924 39.379 38.487 -0.055 0.000 1.107 334 N HN 0.214 nan 8.380 nan 0.000 0.519 335 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 335 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 335 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 335 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481